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 2p0c_1_B DATA FIRST_RESID 575 DATA SEQUENCE NKLEDVVIDR NLLILGKILG EXXXGSVMEG NLKQEDGTSL KVAVKTMXXX DATA SEQUENCE XXXXXXXXEF LSEAACMKDF SHPNVIRLLG VCIXXXXXXX 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 EKLLESL 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 0.000 175.507 175.510 -0.005 0.000 1.280 575 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 575 N CB 0.000 38.487 38.487 0.000 0.000 1.341 576 K N 0.229 120.624 120.400 -0.007 0.000 2.155 576 K HA 0.447 4.775 4.320 0.014 0.000 0.203 576 K C 1.855 178.443 176.600 -0.018 0.000 1.052 576 K CA 1.212 57.492 56.287 -0.011 0.000 0.948 576 K CB -0.855 31.639 32.500 -0.010 0.000 0.728 576 K HN 1.330 nan 8.250 nan 0.000 0.448 577 L N 1.502 122.713 121.223 -0.019 0.000 2.873 577 L HA 0.655 5.004 4.340 0.014 0.000 0.236 577 L C 1.394 178.246 176.870 -0.030 0.000 1.375 577 L CA 1.069 55.890 54.840 -0.031 0.000 1.239 577 L CB -1.782 nan 42.059 nan 0.000 1.603 577 L HN 0.530 nan 8.230 nan 0.000 0.430 578 E N -0.991 119.194 120.200 -0.025 0.000 2.702 578 E HA 0.162 4.521 4.350 0.014 0.000 0.225 578 E C 1.153 177.740 176.600 -0.022 0.000 0.942 578 E CA 0.594 56.983 56.400 -0.019 0.000 1.210 578 E CB -0.296 29.399 29.700 -0.007 0.000 1.143 578 E HN 0.942 nan 8.360 nan 0.000 0.544 579 D N -0.607 119.775 120.400 -0.029 0.000 2.312 579 D HA -0.041 4.608 4.640 0.014 0.000 0.211 579 D C 1.499 177.775 176.300 -0.039 0.000 0.964 579 D CA 0.955 54.937 54.000 -0.030 0.000 0.877 579 D CB 0.529 41.311 40.800 -0.030 0.000 0.924 579 D HN 0.256 nan 8.370 nan 0.000 0.515 580 V N 0.276 120.159 119.914 -0.053 0.000 3.129 580 V HA 0.053 4.181 4.120 0.014 0.000 0.259 580 V C 0.544 176.608 176.094 -0.050 0.000 1.116 580 V CA 0.272 62.531 62.300 -0.069 0.000 1.127 580 V CB 0.128 31.884 31.823 -0.111 0.000 0.742 580 V HN 0.095 nan 8.190 nan 0.000 0.474 581 V N 1.991 121.886 119.914 -0.032 0.000 2.555 581 V HA 0.248 4.376 4.120 0.014 0.000 0.286 581 V C 0.104 176.192 176.094 -0.009 0.000 1.044 581 V CA 0.095 62.388 62.300 -0.012 0.000 1.026 581 V CB 1.159 32.982 31.823 0.001 0.000 0.981 581 V HN 0.188 nan 8.190 nan 0.000 0.480 582 I N 3.168 123.737 120.570 -0.003 0.000 2.404 582 I HA 0.275 4.453 4.170 0.014 0.000 0.293 582 I C 0.044 176.162 176.117 0.002 0.000 0.992 582 I CA -0.684 60.614 61.300 -0.002 0.000 1.149 582 I CB 1.774 39.772 38.000 -0.003 0.000 1.315 582 I HN 0.591 nan 8.210 nan 0.000 0.446 583 D N 4.646 125.047 120.400 0.000 0.000 2.502 583 D HA -0.106 4.542 4.640 0.014 0.000 0.249 583 D C 1.312 177.613 176.300 0.002 0.000 1.188 583 D CA 0.311 54.312 54.000 0.001 0.000 0.890 583 D CB 0.711 41.511 40.800 -0.001 0.000 1.140 583 D HN 0.375 nan 8.370 nan 0.000 0.505 584 R N 4.139 124.642 120.500 0.004 0.000 2.117 584 R HA -0.206 4.143 4.340 0.014 0.000 0.243 584 R C 1.307 177.608 176.300 0.001 0.000 1.143 584 R CA 2.203 58.305 56.100 0.004 0.000 0.968 584 R CB -0.571 29.732 30.300 0.005 0.000 0.863 584 R HN 0.723 nan 8.270 nan 0.000 0.444 585 N N 0.082 118.782 118.700 -0.000 0.000 2.449 585 N HA -0.060 4.689 4.740 0.014 0.000 0.191 585 N C 0.717 176.225 175.510 -0.004 0.000 1.161 585 N CA 0.254 53.302 53.050 -0.002 0.000 0.863 585 N CB 0.104 38.589 38.487 -0.003 0.000 0.980 585 N HN 0.321 nan 8.380 nan 0.000 0.458 586 L N 0.254 121.475 121.223 -0.003 0.000 2.592 586 L HA 0.293 4.641 4.340 0.014 0.000 0.227 586 L C 0.003 176.870 176.870 -0.005 0.000 1.127 586 L CA -0.077 54.760 54.840 -0.005 0.000 0.884 586 L CB 0.143 42.200 42.059 -0.004 0.000 1.065 586 L HN 0.185 nan 8.230 nan 0.000 0.457 587 L N 0.642 121.862 121.223 -0.004 0.000 2.365 587 L HA 0.585 4.933 4.340 0.014 0.000 0.273 587 L C -0.887 175.979 176.870 -0.007 0.000 1.000 587 L CA -0.280 54.558 54.840 -0.005 0.000 0.819 587 L CB 1.794 43.853 42.059 0.000 0.000 1.284 587 L HN -0.195 nan 8.230 nan 0.000 0.418 588 I N 6.006 126.569 120.570 -0.012 0.000 2.466 588 I HA 0.366 4.544 4.170 0.014 0.000 0.289 588 I C -0.542 175.564 176.117 -0.017 0.000 1.026 588 I CA -0.492 60.799 61.300 -0.015 0.000 1.078 588 I CB 1.619 39.608 38.000 -0.019 0.000 1.249 588 I HN 0.542 nan 8.210 nan 0.000 0.429 589 L N 4.808 126.023 121.223 -0.013 0.000 2.357 589 L HA 0.732 5.080 4.340 0.014 0.000 0.273 589 L C 0.956 177.815 176.870 -0.018 0.000 1.080 589 L CA -0.122 54.711 54.840 -0.012 0.000 0.803 589 L CB 1.627 43.684 42.059 -0.004 0.000 1.174 589 L HN 0.795 nan 8.230 nan 0.000 0.443 590 G N 0.846 109.633 108.800 -0.022 0.000 3.356 590 G HA2 0.260 4.229 3.960 0.014 0.000 0.178 590 G HA3 0.260 4.229 3.960 0.014 0.000 0.178 590 G C -0.693 174.199 174.900 -0.014 0.000 1.175 590 G CA -0.351 44.733 45.100 -0.027 0.000 0.840 590 G HN 0.297 nan 8.290 nan 0.000 0.658 591 K N -0.283 120.109 120.400 -0.015 0.000 2.258 591 K HA 0.361 4.689 4.320 0.014 0.000 0.264 591 K C 0.086 176.696 176.600 0.017 0.000 1.007 591 K CA -0.373 55.915 56.287 0.002 0.000 0.941 591 K CB 1.126 33.628 32.500 0.004 0.000 0.966 591 K HN 0.345 nan 8.250 nan 0.000 0.480 592 I N 3.103 123.686 120.570 0.021 0.000 2.471 592 I HA 0.035 4.213 4.170 0.014 0.000 0.286 592 I C 1.504 177.647 176.117 0.044 0.000 1.079 592 I CA 0.229 61.547 61.300 0.029 0.000 1.398 592 I CB 0.447 38.460 38.000 0.021 0.000 1.403 592 I HN 0.521 nan 8.210 nan 0.000 0.530 593 L N 5.774 127.032 121.223 0.059 0.000 2.249 593 L HA 0.305 4.653 4.340 0.014 0.000 0.207 593 L C 1.048 177.948 176.870 0.050 0.000 1.090 593 L CA 0.172 55.057 54.840 0.074 0.000 0.802 593 L CB -0.292 41.832 42.059 0.109 0.000 0.947 593 L HN 0.770 nan 8.230 nan 0.000 0.453 594 G N -0.672 108.149 108.800 0.035 0.000 2.632 594 G HA2 0.509 4.478 3.960 0.014 0.000 0.292 594 G HA3 0.509 4.478 3.960 0.014 0.000 0.292 594 G C -1.853 173.055 174.900 0.014 0.000 1.465 594 G CA -0.276 44.837 45.100 0.021 0.000 0.824 594 G HN -0.075 nan 8.290 nan 0.000 0.509 600 S N 0.699 116.396 115.700 -0.005 0.000 2.543 600 S HA 0.751 5.229 4.470 0.014 0.000 0.271 600 S C -1.369 173.235 174.600 0.007 0.000 1.148 600 S CA -0.510 57.691 58.200 0.001 0.000 0.914 600 S CB 2.077 65.278 63.200 0.002 0.000 1.096 600 S HN 1.817 nan 8.310 nan 0.000 0.471 601 V N 6.491 126.413 119.914 0.013 0.000 2.540 601 V HA 0.773 4.901 4.120 0.014 0.000 0.302 601 V C -1.099 175.018 176.094 0.039 0.000 1.035 601 V CA -0.535 61.779 62.300 0.023 0.000 0.873 601 V CB 1.536 33.370 31.823 0.019 0.000 0.992 601 V HN 1.051 nan 8.190 nan 0.000 0.428 602 M N 4.898 124.526 119.600 0.047 0.000 2.530 602 M HA 0.547 5.035 4.480 0.014 0.000 0.307 602 M C -0.723 175.621 176.300 0.075 0.000 1.161 602 M CA -0.729 54.601 55.300 0.050 0.000 0.903 602 M CB 2.424 35.040 32.600 0.026 0.000 1.711 602 M HN 0.839 nan 8.290 nan 0.000 0.451 603 E N 0.637 120.876 120.200 0.064 0.000 2.366 603 E HA 0.686 5.045 4.350 0.014 0.000 0.266 603 E C -0.107 176.473 176.600 -0.034 0.000 1.051 603 E CA -0.569 55.838 56.400 0.012 0.000 0.884 603 E CB 0.832 30.453 29.700 -0.133 0.000 1.006 603 E HN 0.738 nan 8.360 nan 0.000 0.417 604 G N 1.205 109.975 108.800 -0.050 0.000 2.721 604 G HA2 0.446 4.414 3.960 0.014 0.000 0.296 604 G HA3 0.446 4.414 3.960 0.014 0.000 0.296 604 G C -1.390 173.474 174.900 -0.060 0.000 1.383 604 G CA -1.062 44.012 45.100 -0.044 0.000 0.788 604 G HN 0.449 nan 8.290 nan 0.000 0.500 605 N N -0.609 118.066 118.700 -0.042 0.000 2.258 605 N HA 0.596 5.344 4.740 0.014 0.000 0.299 605 N C -1.536 173.962 175.510 -0.019 0.000 1.047 605 N CA -0.473 52.555 53.050 -0.038 0.000 0.814 605 N CB 2.413 40.874 38.487 -0.043 0.000 1.413 605 N HN 0.480 nan 8.380 nan 0.000 0.478 606 L N 0.916 122.131 121.223 -0.013 0.000 2.325 606 L HA 0.457 4.805 4.340 0.014 0.000 0.281 606 L C -0.077 176.787 176.870 -0.009 0.000 1.004 606 L CA -0.559 54.277 54.840 -0.007 0.000 0.823 606 L CB 0.965 43.023 42.059 -0.001 0.000 1.236 606 L HN 0.373 nan 8.230 nan 0.000 0.415 607 K N 4.289 124.684 120.400 -0.009 0.000 2.349 607 K HA 0.234 4.562 4.320 0.014 0.000 0.289 607 K C -0.447 176.149 176.600 -0.007 0.000 1.064 607 K CA -0.127 56.154 56.287 -0.009 0.000 0.947 607 K CB 0.461 32.956 32.500 -0.008 0.000 1.007 607 K HN 0.709 nan 8.250 nan 0.000 0.478 608 Q N 1.947 121.743 119.800 -0.006 0.000 2.199 608 Q HA 0.006 4.354 4.340 0.014 0.000 0.232 608 Q C 0.641 176.637 176.000 -0.006 0.000 0.969 608 Q CA -0.442 55.358 55.803 -0.006 0.000 0.925 608 Q CB 1.247 29.982 28.738 -0.005 0.000 1.198 608 Q HN 0.618 nan 8.270 nan 0.000 0.494 609 E N 0.962 121.158 120.200 -0.006 0.000 2.153 609 E HA -0.257 4.102 4.350 0.014 0.000 0.194 609 E C 1.089 177.686 176.600 -0.005 0.000 0.988 609 E CA 1.610 58.006 56.400 -0.006 0.000 0.811 609 E CB -0.028 29.668 29.700 -0.006 0.000 0.746 609 E HN 0.652 nan 8.360 nan 0.000 0.466 610 D N -0.967 119.430 120.400 -0.005 0.000 2.265 610 D HA -0.120 4.528 4.640 0.014 0.000 0.208 610 D C 1.399 177.696 176.300 -0.004 0.000 0.977 610 D CA 1.749 55.746 54.000 -0.004 0.000 0.871 610 D CB -0.313 40.484 40.800 -0.004 0.000 0.925 610 D HN 0.411 nan 8.370 nan 0.000 0.485 611 G N -0.994 107.803 108.800 -0.005 0.000 2.234 611 G HA2 -0.258 3.711 3.960 0.014 0.000 0.235 611 G HA3 -0.258 3.711 3.960 0.014 0.000 0.235 611 G C 0.609 175.506 174.900 -0.006 0.000 0.997 611 G CA 0.803 45.900 45.100 -0.005 0.000 0.623 611 G HN 0.670 nan 8.290 nan 0.000 0.514 612 T N -0.847 113.703 114.554 -0.006 0.000 2.918 612 T HA 0.705 5.063 4.350 0.014 0.000 0.283 612 T C 0.165 174.860 174.700 -0.008 0.000 1.001 612 T CA 0.435 62.531 62.100 -0.007 0.000 1.041 612 T CB 2.010 70.874 68.868 -0.006 0.000 1.028 612 T HN 0.521 nan 8.240 nan 0.000 0.511 613 S N 1.085 116.778 115.700 -0.011 0.000 2.475 613 S HA 0.656 5.134 4.470 0.014 0.000 0.298 613 S C -0.872 173.720 174.600 -0.013 0.000 1.119 613 S CA -0.782 57.410 58.200 -0.013 0.000 1.085 613 S CB 1.060 64.249 63.200 -0.019 0.000 1.028 613 S HN 0.724 nan 8.310 nan 0.000 0.489 614 L N 2.673 123.890 121.223 -0.010 0.000 2.346 614 L HA 0.637 4.985 4.340 0.014 0.000 0.274 614 L C -0.496 176.370 176.870 -0.008 0.000 1.007 614 L CA -0.694 54.144 54.840 -0.003 0.000 0.818 614 L CB 1.510 43.573 42.059 0.007 0.000 1.284 614 L HN 0.457 nan 8.230 nan 0.000 0.424 615 K N 2.678 123.075 120.400 -0.005 0.000 2.322 615 K HA 0.584 4.912 4.320 0.014 0.000 0.283 615 K C -1.092 175.552 176.600 0.073 0.000 1.042 615 K CA -0.223 56.046 56.287 -0.029 0.000 0.958 615 K CB 0.679 33.114 32.500 -0.108 0.000 0.984 615 K HN 0.468 nan 8.250 nan 0.000 0.473 616 V N 0.597 120.548 119.914 0.062 0.000 2.914 616 V HA 0.885 5.014 4.120 0.014 0.000 0.314 616 V C -0.665 175.552 176.094 0.204 0.000 1.084 616 V CA -1.248 61.130 62.300 0.129 0.000 0.963 616 V CB 1.731 33.589 31.823 0.057 0.000 1.025 616 V HN 0.765 nan 8.190 nan 0.000 0.432 617 A N 2.710 125.660 122.820 0.216 0.000 2.274 617 A HA 0.804 5.132 4.320 0.014 0.000 0.309 617 A C -0.432 177.201 177.584 0.081 0.000 1.226 617 A CA -0.575 51.572 52.037 0.182 0.000 0.853 617 A CB 0.978 20.049 19.000 0.118 0.000 1.146 617 A HN 1.304 nan 8.150 nan 0.000 0.518 618 V N 3.233 123.186 119.914 0.065 0.000 2.384 618 V HA 0.405 4.533 4.120 0.014 0.000 0.287 618 V C 0.135 176.246 176.094 0.028 0.000 1.020 618 V CA -0.559 61.763 62.300 0.037 0.000 0.850 618 V CB 1.353 33.194 31.823 0.030 0.000 0.987 618 V HN 0.903 nan 8.190 nan 0.000 0.436 619 K N 3.277 123.688 120.400 0.019 0.000 2.274 619 K HA 0.595 4.924 4.320 0.014 0.000 0.262 619 K C -0.013 176.596 176.600 0.015 0.000 0.961 619 K CA -0.387 55.907 56.287 0.012 0.000 0.833 619 K CB 1.477 33.976 32.500 -0.001 0.000 1.102 619 K HN 0.855 nan 8.250 nan 0.000 0.436 620 T N 2.231 116.790 114.554 0.007 0.000 2.875 620 T HA 0.587 4.945 4.350 0.014 0.000 0.284 620 T C 0.187 174.879 174.700 -0.015 0.000 0.995 620 T CA -0.840 61.260 62.100 -0.000 0.000 1.060 620 T CB 0.836 69.702 68.868 -0.004 0.000 0.967 620 T HN 0.731 nan 8.240 nan 0.000 0.476 634 F N 0.847 120.802 119.950 0.009 0.000 2.901 634 F HA 0.449 4.984 4.527 0.014 0.000 0.329 634 F C 0.618 176.429 175.800 0.018 0.000 1.185 634 F CA -0.349 57.661 58.000 0.016 0.000 1.114 634 F CB 0.248 39.258 39.000 0.017 0.000 1.199 634 F HN -0.089 nan 8.300 nan 0.000 0.513 635 L N 0.130 121.245 121.223 -0.180 0.000 2.478 635 L HA 0.029 4.378 4.340 0.014 0.000 0.223 635 L C 2.507 179.252 176.870 -0.208 0.000 1.140 635 L CA 0.929 55.587 54.840 -0.304 0.000 0.842 635 L CB -0.466 41.517 42.059 -0.125 0.000 0.953 635 L HN 0.477 nan 8.230 nan 0.000 0.452 636 S N 0.386 116.016 115.700 -0.116 0.000 2.371 636 S HA -0.217 4.262 4.470 0.014 0.000 0.224 636 S C 1.907 176.460 174.600 -0.078 0.000 1.029 636 S CA 1.458 59.615 58.200 -0.071 0.000 0.978 636 S CB 0.085 63.276 63.200 -0.015 0.000 0.833 636 S HN 0.526 nan 8.310 nan 0.000 0.466 637 E N 0.483 120.642 120.200 -0.069 0.000 2.047 637 E HA -0.072 4.287 4.350 0.014 0.000 0.191 637 E C 2.176 178.701 176.600 -0.124 0.000 0.987 637 E CA 1.039 57.446 56.400 0.012 0.000 0.799 637 E CB -0.464 29.296 29.700 0.100 0.000 0.752 637 E HN 0.611 nan 8.360 nan 0.000 0.449 638 A N 1.125 123.766 122.820 -0.297 0.000 1.908 638 A HA -0.131 4.197 4.320 0.014 0.000 0.218 638 A C 2.383 179.805 177.584 -0.271 0.000 1.181 638 A CA 1.888 53.729 52.037 -0.327 0.000 0.627 638 A CB -0.809 17.897 19.000 -0.491 0.000 0.818 638 A HN 0.423 nan 8.150 nan 0.000 0.445 639 A N -1.417 121.262 122.820 -0.234 0.000 1.969 639 A HA -0.164 4.165 4.320 0.014 0.000 0.218 639 A C 2.345 179.783 177.584 -0.245 0.000 1.169 639 A CA 1.568 53.488 52.037 -0.194 0.000 0.635 639 A CB -1.278 17.640 19.000 -0.137 0.000 0.810 639 A HN 0.706 nan 8.150 nan 0.000 0.445 640 C N -0.694 118.435 119.300 -0.284 0.000 2.453 640 C HA -0.040 4.428 4.460 0.014 0.000 0.277 640 C C 2.771 177.175 174.990 -0.976 0.000 1.262 640 C CA 1.461 60.224 59.018 -0.425 0.000 1.718 640 C CB -1.202 26.390 27.740 -0.246 0.000 2.031 640 C HN 0.642 nan 8.230 nan 0.000 0.480 641 M N 0.191 119.223 119.600 -0.946 0.000 2.213 641 M HA -0.133 4.355 4.480 0.014 0.000 0.263 641 M C 2.306 178.264 176.300 -0.569 0.000 1.062 641 M CA 1.567 56.215 55.300 -1.087 0.000 1.105 641 M CB -0.529 31.846 32.600 -0.375 0.000 1.385 641 M HN 0.351 nan 8.290 nan 0.000 0.417 642 K N 0.262 120.443 120.400 -0.365 0.000 2.211 642 K HA -0.161 4.167 4.320 0.014 0.000 0.203 642 K C 0.759 177.268 176.600 -0.153 0.000 1.050 642 K CA 1.079 57.250 56.287 -0.192 0.000 0.945 642 K CB 0.045 32.455 32.500 -0.151 0.000 0.732 642 K HN 0.277 nan 8.250 nan 0.000 0.451 643 D N -0.089 120.170 120.400 -0.235 0.000 2.355 643 D HA -0.041 4.608 4.640 0.014 0.000 0.218 643 D C -0.283 176.071 176.300 0.091 0.000 1.004 643 D CA 0.278 54.224 54.000 -0.091 0.000 0.880 643 D CB 0.060 40.804 40.800 -0.094 0.000 0.911 643 D HN 0.010 nan 8.370 nan 0.000 0.528 644 F N 1.391 121.358 119.950 0.029 0.000 2.490 644 F HA 0.100 4.635 4.527 0.014 0.000 0.357 644 F C 1.112 176.897 175.800 -0.024 0.000 1.166 644 F CA -0.697 57.351 58.000 0.079 0.000 1.116 644 F CB 0.104 39.115 39.000 0.018 0.000 1.171 644 F HN -0.346 nan 8.300 nan 0.000 0.576 645 S N 4.542 120.340 115.700 0.164 0.000 2.475 645 S HA 0.253 4.731 4.470 0.014 0.000 0.249 645 S C -0.918 173.561 174.600 -0.201 0.000 1.298 645 S CA -0.287 57.911 58.200 -0.003 0.000 1.125 645 S CB -0.458 62.775 63.200 0.054 0.000 1.054 645 S HN 0.668 nan 8.310 nan 0.000 0.484 646 H N 4.137 122.929 119.070 -0.463 0.000 2.894 646 H HA 0.355 4.919 4.556 0.014 0.000 0.367 646 H C -2.339 172.830 175.328 -0.266 0.000 1.144 646 H CA -1.608 54.130 56.048 -0.517 0.000 1.180 646 H CB 2.583 31.710 29.762 -1.058 0.000 1.758 646 H HN 0.279 nan 8.280 nan 0.000 0.541 647 P HA -0.075 nan 4.420 nan 0.000 0.220 647 P C 0.035 177.304 177.300 -0.051 0.000 1.148 647 P CA 1.106 64.078 63.100 -0.212 0.000 0.803 647 P CB 0.377 31.927 31.700 -0.250 0.000 0.782 648 N N -0.823 117.939 118.700 0.102 0.000 2.251 648 N HA 0.169 4.917 4.740 0.014 0.000 0.217 648 N C -0.750 174.820 175.510 0.100 0.000 1.124 648 N CA -0.155 52.986 53.050 0.152 0.000 0.843 648 N CB 0.529 39.134 38.487 0.198 0.000 1.024 648 N HN -0.057 nan 8.380 nan 0.000 0.501 649 V N 1.298 121.246 119.914 0.056 0.000 2.525 649 V HA 0.290 4.418 4.120 0.014 0.000 0.299 649 V C -0.023 176.151 176.094 0.133 0.000 1.034 649 V CA -1.032 61.297 62.300 0.048 0.000 0.863 649 V CB 2.279 33.994 31.823 -0.181 0.000 0.999 649 V HN 0.166 nan 8.190 nan 0.000 0.423 650 I N 4.413 125.123 120.570 0.234 0.000 2.752 650 I HA 0.181 4.359 4.170 0.014 0.000 0.287 650 I C 0.721 176.949 176.117 0.185 0.000 1.188 650 I CA 0.150 61.536 61.300 0.145 0.000 1.427 650 I CB 0.284 38.317 38.000 0.055 0.000 1.365 650 I HN 0.632 nan 8.210 nan 0.000 0.585 651 R N 7.480 128.036 120.500 0.093 0.000 2.255 651 R HA 0.340 4.689 4.340 0.014 0.000 0.326 651 R C -0.852 175.465 176.300 0.029 0.000 0.986 651 R CA -0.836 55.315 56.100 0.085 0.000 0.847 651 R CB 1.103 31.431 30.300 0.046 0.000 1.111 651 R HN 0.658 nan 8.270 nan 0.000 0.452 652 L N 5.522 126.751 121.223 0.011 0.000 2.455 652 L HA 0.041 4.389 4.340 0.014 0.000 0.272 652 L C 0.573 177.420 176.870 -0.040 0.000 1.174 652 L CA 0.132 54.946 54.840 -0.043 0.000 0.869 652 L CB 0.610 42.621 42.059 -0.081 0.000 1.130 652 L HN 0.817 nan 8.230 nan 0.000 0.474 653 L N 5.089 126.293 121.223 -0.032 0.000 2.249 653 L HA 0.366 4.715 4.340 0.014 0.000 0.207 653 L C 1.034 177.884 176.870 -0.034 0.000 1.090 653 L CA 0.634 55.459 54.840 -0.025 0.000 0.802 653 L CB -0.319 41.734 42.059 -0.011 0.000 0.947 653 L HN 0.898 nan 8.230 nan 0.000 0.453 654 G N -0.719 108.057 108.800 -0.040 0.000 2.320 654 G HA2 0.337 4.305 3.960 0.014 0.000 0.297 654 G HA3 0.337 4.305 3.960 0.014 0.000 0.297 654 G C -1.768 173.114 174.900 -0.031 0.000 1.344 654 G CA -0.151 44.923 45.100 -0.043 0.000 0.851 654 G HN -0.098 nan 8.290 nan 0.000 0.567 655 V N -2.915 116.985 119.914 -0.023 0.000 2.680 655 V HA 0.823 4.952 4.120 0.014 0.000 0.309 655 V C 0.057 176.170 176.094 0.031 0.000 1.052 655 V CA -1.049 61.262 62.300 0.018 0.000 0.908 655 V CB 1.066 32.912 31.823 0.039 0.000 1.001 655 V HN 1.164 nan 8.190 nan 0.000 0.431 656 C N 4.809 124.136 119.300 0.045 0.000 2.411 656 C HA 0.870 5.339 4.460 0.014 0.000 0.330 656 C C 0.136 175.157 174.990 0.053 0.000 1.224 656 C CA -0.295 58.745 59.018 0.038 0.000 1.770 656 C CB 0.509 28.264 27.740 0.025 0.000 2.297 656 C HN 0.864 nan 8.230 nan 0.000 0.507 666 K N 2.697 123.084 120.400 -0.022 0.000 2.266 666 K HA 0.531 4.859 4.320 0.014 0.000 0.274 666 K C -2.635 173.957 176.600 -0.013 0.000 1.090 666 K CA -1.194 55.076 56.287 -0.028 0.000 0.925 666 K CB 1.133 33.621 32.500 -0.019 0.000 1.225 666 K HN 0.276 nan 8.250 nan 0.000 0.458 667 P HA 0.316 nan 4.420 nan 0.000 0.279 667 P C -0.649 176.679 177.300 0.047 0.000 1.239 667 P CA -0.354 62.767 63.100 0.035 0.000 0.789 667 P CB 0.638 32.345 31.700 0.011 0.000 0.933 668 M N 2.576 122.221 119.600 0.075 0.000 2.259 668 M HA 0.295 4.783 4.480 0.014 0.000 0.304 668 M C -0.229 176.115 176.300 0.073 0.000 1.019 668 M CA -1.113 54.222 55.300 0.057 0.000 0.922 668 M CB 2.472 35.093 32.600 0.034 0.000 1.600 668 M HN 0.122 nan 8.290 nan 0.000 0.433 669 V N 2.981 122.934 119.914 0.065 0.000 2.407 669 V HA 0.591 4.720 4.120 0.014 0.000 0.278 669 V C -0.553 175.550 176.094 0.014 0.000 1.037 669 V CA -0.590 61.737 62.300 0.046 0.000 0.900 669 V CB 0.968 32.821 31.823 0.051 0.000 0.983 669 V HN 0.645 nan 8.190 nan 0.000 0.459 670 I N 6.507 127.078 120.570 0.002 0.000 2.330 670 I HA 0.560 4.739 4.170 0.014 0.000 0.289 670 I C -0.191 175.921 176.117 -0.007 0.000 1.001 670 I CA -0.454 60.849 61.300 0.004 0.000 1.193 670 I CB 0.914 38.917 38.000 0.005 0.000 1.345 670 I HN 0.634 nan 8.210 nan 0.000 0.461 671 L N 7.463 128.687 121.223 0.002 0.000 2.341 671 L HA 0.586 4.934 4.340 0.014 0.000 0.267 671 L C -2.426 174.458 176.870 0.023 0.000 1.009 671 L CA -1.972 52.863 54.840 -0.009 0.000 0.819 671 L CB 2.045 44.079 42.059 -0.041 0.000 1.323 671 L HN 0.282 nan 8.230 nan 0.000 0.425 672 P HA -0.028 nan 4.420 nan 0.000 0.266 672 P C -0.978 176.359 177.300 0.063 0.000 1.195 672 P CA 0.119 63.245 63.100 0.043 0.000 0.768 672 P CB 0.223 31.934 31.700 0.018 0.000 0.838 673 F N 4.021 123.955 119.950 -0.027 0.000 2.424 673 F HA 0.306 4.840 4.527 0.012 0.000 0.356 673 F C 0.049 175.826 175.800 -0.039 0.000 1.110 673 F CA -0.421 57.561 58.000 -0.029 0.000 1.161 673 F CB 0.459 39.442 39.000 -0.029 0.000 1.115 673 F HN 0.102 nan 8.300 nan 0.000 0.507 674 M N 7.794 127.047 119.600 -0.579 0.000 2.055 674 M HA 0.163 4.651 4.480 0.014 0.000 0.347 674 M C 0.857 176.853 176.300 -0.507 0.000 1.123 674 M CA -0.388 54.690 55.300 -0.370 0.000 1.035 674 M CB 1.355 33.804 32.600 -0.252 0.000 1.484 674 M HN 0.712 nan 8.290 nan 0.000 0.428 675 K N 1.426 121.703 120.400 -0.204 0.000 2.283 675 K HA -0.122 4.206 4.320 0.014 0.000 0.202 675 K C 0.410 176.966 176.600 -0.074 0.000 1.048 675 K CA 1.520 57.791 56.287 -0.026 0.000 0.948 675 K CB -0.110 32.370 32.500 -0.032 0.000 0.742 675 K HN 0.421 nan 8.250 nan 0.000 0.458 676 Y N 1.506 121.810 120.300 0.006 0.000 2.546 676 Y HA 0.210 4.768 4.550 0.013 0.000 0.287 676 Y C 1.497 177.403 175.900 0.011 0.000 1.158 676 Y CA 0.062 58.182 58.100 0.033 0.000 1.307 676 Y CB -0.248 38.216 38.460 0.006 0.000 1.036 676 Y HN 0.416 nan 8.280 nan 0.000 0.532 677 G N 0.811 109.634 108.800 0.037 0.000 2.642 677 G HA2 -0.242 3.727 3.960 0.014 0.000 0.231 677 G HA3 -0.242 3.727 3.960 0.014 0.000 0.231 677 G C -0.538 174.345 174.900 -0.027 0.000 1.338 677 G CA -0.326 44.759 45.100 -0.024 0.000 0.883 677 G HN 0.337 nan 8.290 nan 0.000 0.570 678 D N -0.209 120.177 120.400 -0.024 0.000 2.329 678 D HA 0.336 4.984 4.640 0.014 0.000 0.246 678 D C 1.635 177.924 176.300 -0.018 0.000 1.111 678 D CA -0.285 53.699 54.000 -0.028 0.000 0.941 678 D CB 1.618 42.408 40.800 -0.017 0.000 1.169 678 D HN 0.586 nan 8.370 nan 0.000 0.441 679 L N 1.204 122.395 121.223 -0.054 0.000 2.093 679 L HA -0.180 4.168 4.340 0.014 0.000 0.208 679 L C 2.290 179.157 176.870 -0.005 0.000 1.085 679 L CA 1.591 56.363 54.840 -0.113 0.000 0.755 679 L CB -1.032 40.902 42.059 -0.209 0.000 0.904 679 L HN 0.626 nan 8.230 nan 0.000 0.435 680 H N -0.814 118.229 119.070 -0.045 0.000 2.290 680 H HA -0.167 4.397 4.556 0.013 0.000 0.298 680 H C 1.705 176.988 175.328 -0.074 0.000 1.087 680 H CA 2.201 58.235 56.048 -0.023 0.000 1.291 680 H CB 0.075 29.834 29.762 -0.004 0.000 1.369 680 H HN 0.370 nan 8.280 nan 0.000 0.492 681 T N 0.284 114.805 114.554 -0.056 0.000 2.833 681 T HA -0.184 4.175 4.350 0.014 0.000 0.269 681 T C 1.763 176.202 174.700 -0.435 0.000 1.054 681 T CA 1.383 63.288 62.100 -0.325 0.000 1.135 681 T CB -0.652 68.019 68.868 -0.328 0.000 0.869 681 T HN 0.436 nan 8.240 nan 0.000 0.466 682 Y N 1.848 121.996 120.300 -0.253 0.000 2.163 682 Y HA -0.047 4.514 4.550 0.017 0.000 0.288 682 Y C 1.979 177.825 175.900 -0.090 0.000 1.136 682 Y CA 1.056 59.092 58.100 -0.107 0.000 1.147 682 Y CB -0.458 37.947 38.460 -0.091 0.000 0.987 682 Y HN 0.085 nan 8.280 nan 0.000 0.509 683 L N -0.348 120.854 121.223 -0.036 0.000 2.042 683 L HA -0.287 4.061 4.340 0.014 0.000 0.210 683 L C 2.435 179.201 176.870 -0.173 0.000 1.076 683 L CA 1.497 56.279 54.840 -0.096 0.000 0.749 683 L CB -0.820 41.187 42.059 -0.086 0.000 0.893 683 L HN 0.290 nan 8.230 nan 0.000 0.432 684 L N -1.706 119.374 121.223 -0.239 0.000 2.017 684 L HA -0.250 4.098 4.340 0.014 0.000 0.208 684 L C 2.562 179.398 176.870 -0.057 0.000 1.073 684 L CA 1.556 56.286 54.840 -0.183 0.000 0.745 684 L CB -0.735 41.179 42.059 -0.241 0.000 0.894 684 L HN 0.209 nan 8.230 nan 0.000 0.432 685 Y N 0.031 120.242 120.300 -0.149 0.000 2.256 685 Y HA -0.283 4.272 4.550 0.008 0.000 0.288 685 Y C 3.021 178.804 175.900 -0.195 0.000 1.155 685 Y CA 0.763 58.772 58.100 -0.152 0.000 1.203 685 Y CB -0.162 38.199 38.460 -0.164 0.000 0.980 685 Y HN 0.362 nan 8.280 nan 0.000 0.530 686 S N 0.544 116.172 115.700 -0.119 0.000 2.474 686 S HA -0.116 4.362 4.470 0.014 0.000 0.235 686 S C 1.464 176.027 174.600 -0.062 0.000 0.997 686 S CA 0.522 58.622 58.200 -0.167 0.000 0.949 686 S CB -0.251 62.798 63.200 -0.251 0.000 0.766 686 S HN 0.403 nan 8.310 nan 0.000 0.517 687 R N 0.236 120.716 120.500 -0.032 0.000 2.317 687 R HA 0.424 4.772 4.340 0.014 0.000 0.208 687 R C -0.319 175.986 176.300 0.009 0.000 0.914 687 R CA 0.075 56.173 56.100 -0.003 0.000 1.060 687 R CB -0.033 30.261 30.300 -0.011 0.000 1.015 687 R HN 0.415 nan 8.270 nan 0.000 0.498 688 L N 0.564 121.793 121.223 0.010 0.000 2.354 688 L HA 0.342 4.691 4.340 0.014 0.000 0.264 688 L C 0.268 177.128 176.870 -0.017 0.000 1.008 688 L CA -1.133 53.712 54.840 0.008 0.000 0.819 688 L CB 2.022 44.100 42.059 0.033 0.000 1.339 688 L HN -0.092 nan 8.230 nan 0.000 0.420 689 E N 0.478 120.666 120.200 -0.020 0.000 2.408 689 E HA 0.124 4.483 4.350 0.014 0.000 0.259 689 E C 0.884 177.451 176.600 -0.055 0.000 1.110 689 E CA 1.078 57.460 56.400 -0.030 0.000 0.929 689 E CB 0.835 30.523 29.700 -0.021 0.000 0.971 689 E HN 0.880 nan 8.360 nan 0.000 0.438 690 T N -2.131 112.390 114.554 -0.055 0.000 11.666 690 T HA -0.218 4.140 4.350 0.014 0.000 0.399 690 T C 0.917 175.552 174.700 -0.107 0.000 1.591 690 T CA 1.367 63.422 62.100 -0.075 0.000 2.578 690 T CB -1.882 66.933 68.868 -0.088 0.000 2.705 690 T HN 0.725 nan 8.240 nan 0.000 0.852 691 G N 3.360 112.077 108.800 -0.138 0.000 2.611 691 G HA2 0.568 4.536 3.960 0.014 0.000 0.273 691 G HA3 0.568 4.536 3.960 0.014 0.000 0.273 691 G C -2.003 172.836 174.900 -0.103 0.000 1.305 691 G CA -0.543 44.460 45.100 -0.161 0.000 1.010 691 G HN 0.686 nan 8.290 nan 0.000 0.509 692 P HA 0.281 nan 4.420 nan 0.000 0.270 692 P C 0.406 177.656 177.300 -0.083 0.000 1.221 692 P CA -0.003 63.023 63.100 -0.123 0.000 0.788 692 P CB 0.151 31.649 31.700 -0.337 0.000 0.904 693 K N 0.939 121.324 120.400 -0.024 0.000 2.233 693 K HA 0.024 4.352 4.320 0.014 0.000 0.239 693 K C 0.370 176.987 176.600 0.028 0.000 1.064 693 K CA 0.132 56.428 56.287 0.016 0.000 0.884 693 K CB -0.986 31.540 32.500 0.042 0.000 1.166 693 K HN 0.847 nan 8.250 nan 0.000 0.512 694 H N -0.517 118.540 119.070 -0.022 0.000 2.964 694 H HA 0.305 4.868 4.556 0.012 0.000 0.328 694 H C -0.261 175.069 175.328 0.004 0.000 1.030 694 H CA 0.253 56.291 56.048 -0.016 0.000 1.445 694 H CB -0.141 29.611 29.762 -0.016 0.000 1.449 694 H HN 0.406 nan 8.280 nan 0.000 0.581 695 I N 8.856 129.123 120.570 -0.505 0.000 2.312 695 I HA 0.206 4.384 4.170 0.014 0.000 0.291 695 I C -1.882 173.979 176.117 -0.427 0.000 1.031 695 I CA -2.090 59.035 61.300 -0.292 0.000 1.293 695 I CB 1.084 39.043 38.000 -0.068 0.000 1.403 695 I HN 0.607 nan 8.210 nan 0.000 0.484 696 P HA 0.004 nan 4.420 nan 0.000 0.272 696 P C 0.707 177.961 177.300 -0.076 0.000 1.223 696 P CA -0.492 62.579 63.100 -0.048 0.000 0.784 696 P CB 1.200 32.906 31.700 0.011 0.000 0.923 697 L N 2.520 123.727 121.223 -0.026 0.000 2.021 697 L HA -0.284 4.064 4.340 0.014 0.000 0.215 697 L C 2.343 179.180 176.870 -0.054 0.000 1.074 697 L CA 2.214 57.035 54.840 -0.031 0.000 0.760 697 L CB -1.448 40.609 42.059 -0.003 0.000 0.889 697 L HN 0.282 nan 8.230 nan 0.000 0.433 698 Q N -1.071 118.697 119.800 -0.055 0.000 2.112 698 Q HA -0.193 4.155 4.340 0.014 0.000 0.206 698 Q C 2.089 178.003 176.000 -0.142 0.000 0.987 698 Q CA 2.655 58.415 55.803 -0.072 0.000 0.858 698 Q CB -0.730 27.975 28.738 -0.055 0.000 0.905 698 Q HN 0.563 nan 8.270 nan 0.000 0.420 699 T N 0.399 114.830 114.554 -0.204 0.000 2.851 699 T HA 0.015 4.373 4.350 0.014 0.000 0.262 699 T C 1.736 176.066 174.700 -0.617 0.000 1.043 699 T CA 0.669 62.519 62.100 -0.417 0.000 1.140 699 T CB -0.150 68.497 68.868 -0.368 0.000 0.872 699 T HN 0.139 nan 8.240 nan 0.000 0.446 700 L N 0.637 121.692 121.223 -0.279 0.000 2.046 700 L HA -0.055 4.293 4.340 0.014 0.000 0.208 700 L C 2.509 179.378 176.870 -0.002 0.000 1.077 700 L CA 1.202 56.014 54.840 -0.046 0.000 0.747 700 L CB -0.677 41.399 42.059 0.029 0.000 0.896 700 L HN 0.254 nan 8.230 nan 0.000 0.432 701 L N -0.253 120.946 121.223 -0.040 0.000 2.046 701 L HA -0.229 4.120 4.340 0.014 0.000 0.208 701 L C 2.704 179.584 176.870 0.017 0.000 1.077 701 L CA 1.089 55.935 54.840 0.009 0.000 0.747 701 L CB -0.457 41.602 42.059 0.000 0.000 0.896 701 L HN 0.211 nan 8.230 nan 0.000 0.432 702 K N 0.333 120.681 120.400 -0.086 0.000 2.063 702 K HA -0.187 4.142 4.320 0.014 0.000 0.208 702 K C 1.849 178.480 176.600 0.053 0.000 1.048 702 K CA 1.640 57.883 56.287 -0.073 0.000 0.928 702 K CB -0.372 32.016 32.500 -0.187 0.000 0.713 702 K HN -0.004 nan 8.250 nan 0.000 0.442 703 F N 0.541 120.519 119.950 0.048 0.000 2.095 703 F HA -0.181 4.354 4.527 0.014 0.000 0.298 703 F C 2.182 178.049 175.800 0.112 0.000 1.104 703 F CA 1.384 59.420 58.000 0.060 0.000 1.232 703 F CB -0.833 38.195 39.000 0.047 0.000 0.987 703 F HN 0.027 nan 8.300 nan 0.000 0.475 704 M N -0.851 118.938 119.600 0.315 0.000 2.117 704 M HA -0.183 4.305 4.480 0.014 0.000 0.262 704 M C 2.215 178.731 176.300 0.361 0.000 1.065 704 M CA 1.234 56.720 55.300 0.310 0.000 1.114 704 M CB -0.732 31.992 32.600 0.208 0.000 1.361 704 M HN -0.061 nan 8.290 nan 0.000 0.408 705 V N 0.664 120.721 119.914 0.238 0.000 2.287 705 V HA -0.303 3.825 4.120 0.014 0.000 0.248 705 V C 1.803 177.996 176.094 0.166 0.000 1.053 705 V CA 2.076 64.484 62.300 0.180 0.000 1.027 705 V CB -0.784 31.106 31.823 0.112 0.000 0.646 705 V HN 0.402 nan 8.190 nan 0.000 0.447 706 D N 0.012 120.518 120.400 0.176 0.000 2.133 706 D HA -0.187 4.461 4.640 0.014 0.000 0.192 706 D C 1.972 178.364 176.300 0.153 0.000 1.001 706 D CA 1.706 55.805 54.000 0.164 0.000 0.844 706 D CB -0.275 40.641 40.800 0.192 0.000 0.944 706 D HN 0.446 nan 8.370 nan 0.000 0.447 707 I N 0.733 121.432 120.570 0.214 0.000 2.233 707 I HA -0.197 3.981 4.170 0.014 0.000 0.243 707 I C 2.495 178.634 176.117 0.037 0.000 1.093 707 I CA 0.900 62.326 61.300 0.210 0.000 1.380 707 I CB -0.275 37.969 38.000 0.405 0.000 1.067 707 I HN -0.080 nan 8.210 nan 0.000 0.413 708 A N 1.212 124.059 122.820 0.045 0.000 1.873 708 A HA -0.233 4.096 4.320 0.014 0.000 0.218 708 A C 2.329 179.800 177.584 -0.188 0.000 1.193 708 A CA 1.786 53.670 52.037 -0.255 0.000 0.629 708 A CB -1.099 17.867 19.000 -0.058 0.000 0.826 708 A HN 0.382 nan 8.150 nan 0.000 0.447 709 L N -0.844 120.349 121.223 -0.051 0.000 2.012 709 L HA -0.173 4.175 4.340 0.014 0.000 0.210 709 L C 2.875 179.616 176.870 -0.215 0.000 1.073 709 L CA 1.285 56.097 54.840 -0.047 0.000 0.748 709 L CB -0.817 41.313 42.059 0.118 0.000 0.891 709 L HN 0.521 nan 8.230 nan 0.000 0.431 710 G N -0.741 107.959 108.800 -0.166 0.000 2.418 710 G HA2 -0.257 3.711 3.960 0.014 0.000 0.217 710 G HA3 -0.257 3.711 3.960 0.014 0.000 0.217 710 G C 1.559 176.244 174.900 -0.358 0.000 1.158 710 G CA 0.591 45.541 45.100 -0.249 0.000 0.771 710 G HN 0.110 nan 8.290 nan 0.000 0.545 711 M N 0.431 119.747 119.600 -0.473 0.000 2.175 711 M HA 0.046 4.534 4.480 0.014 0.000 0.264 711 M C 2.219 178.089 176.300 -0.716 0.000 1.063 711 M CA 0.903 55.703 55.300 -0.833 0.000 1.119 711 M CB -0.984 30.600 32.600 -1.694 0.000 1.377 711 M HN 0.460 nan 8.290 nan 0.000 0.415 712 E N -0.406 119.528 120.200 -0.442 0.000 2.077 712 E HA -0.254 4.105 4.350 0.014 0.000 0.193 712 E C 2.068 178.540 176.600 -0.213 0.000 0.989 712 E CA 1.258 57.547 56.400 -0.186 0.000 0.800 712 E CB -0.229 29.416 29.700 -0.090 0.000 0.746 712 E HN 0.474 nan 8.360 nan 0.000 0.452 713 Y N 1.160 121.199 120.300 -0.435 0.000 2.128 713 Y HA -0.242 4.316 4.550 0.014 0.000 0.284 713 Y C 2.026 177.662 175.900 -0.440 0.000 1.154 713 Y CA 1.915 59.732 58.100 -0.473 0.000 1.149 713 Y CB -0.197 37.816 38.460 -0.744 0.000 0.976 713 Y HN 0.042 nan 8.280 nan 0.000 0.505 714 L N -1.339 119.654 121.223 -0.383 0.000 2.093 714 L HA -0.207 4.142 4.340 0.014 0.000 0.208 714 L C 2.756 179.475 176.870 -0.251 0.000 1.085 714 L CA 1.434 55.998 54.840 -0.459 0.000 0.755 714 L CB -0.738 41.052 42.059 -0.448 0.000 0.904 714 L HN 0.178 nan 8.230 nan 0.000 0.435 715 S N 0.096 115.687 115.700 -0.182 0.000 2.355 715 S HA -0.141 4.337 4.470 0.014 0.000 0.222 715 S C 1.731 176.292 174.600 -0.066 0.000 1.031 715 S CA 1.209 59.389 58.200 -0.033 0.000 0.993 715 S CB -0.185 63.075 63.200 0.101 0.000 0.859 715 S HN 0.429 nan 8.310 nan 0.000 0.453 716 N N 0.959 119.572 118.700 -0.146 0.000 2.430 716 N HA -0.032 4.716 4.740 0.014 0.000 0.186 716 N C 1.188 176.604 175.510 -0.157 0.000 1.032 716 N CA 0.775 53.733 53.050 -0.154 0.000 0.893 716 N CB -0.172 38.187 38.487 -0.213 0.000 0.957 716 N HN 0.384 nan 8.380 nan 0.000 0.442 717 R N 0.165 120.557 120.500 -0.180 0.000 2.509 717 R HA 0.224 4.572 4.340 0.014 0.000 0.300 717 R C -0.191 176.138 176.300 0.048 0.000 0.985 717 R CA -0.228 55.821 56.100 -0.086 0.000 1.092 717 R CB 0.259 30.471 30.300 -0.146 0.000 1.237 717 R HN 0.016 nan 8.270 nan 0.000 0.546 718 N N 0.304 119.023 118.700 0.032 0.000 2.693 718 N HA -0.266 4.482 4.740 0.014 0.000 0.249 718 N C -0.999 174.584 175.510 0.122 0.000 1.119 718 N CA 1.080 54.171 53.050 0.068 0.000 0.717 718 N CB -1.254 37.264 38.487 0.053 0.000 1.071 718 N HN 0.202 nan 8.380 nan 0.000 0.555 719 F N 1.111 121.059 119.950 -0.005 0.000 2.391 719 F HA 0.384 4.919 4.527 0.013 0.000 0.359 719 F C 0.311 176.132 175.800 0.035 0.000 1.122 719 F CA -0.839 57.185 58.000 0.040 0.000 1.120 719 F CB 0.541 39.576 39.000 0.059 0.000 1.142 719 F HN -0.142 nan 8.300 nan 0.000 0.483 720 L N 6.380 127.503 121.223 -0.167 0.000 2.397 720 L HA 0.100 4.449 4.340 0.014 0.000 0.271 720 L C 1.362 178.301 176.870 0.116 0.000 1.148 720 L CA 0.338 55.205 54.840 0.045 0.000 0.825 720 L CB 0.462 42.559 42.059 0.063 0.000 1.117 720 L HN 0.654 nan 8.230 nan 0.000 0.456 721 H N 3.828 123.017 119.070 0.200 0.000 2.306 721 H HA 0.062 4.626 4.556 0.014 0.000 0.307 721 H C 0.708 176.127 175.328 0.152 0.000 1.061 721 H CA 1.607 57.810 56.048 0.259 0.000 1.359 721 H CB 0.532 30.441 29.762 0.245 0.000 1.407 721 H HN 0.603 nan 8.280 nan 0.000 0.517 722 R N -0.692 119.993 120.500 0.309 0.000 3.840 722 R HA -0.172 4.177 4.340 0.014 0.000 0.464 722 R C -0.537 175.776 176.300 0.022 0.000 0.986 722 R CA 1.137 57.128 56.100 -0.182 0.000 1.305 722 R CB -1.612 28.471 30.300 -0.361 0.000 1.950 722 R HN 0.332 nan 8.270 nan 0.000 0.526 723 D N -0.118 120.436 120.400 0.258 0.000 3.120 723 D HA 0.136 4.784 4.640 0.014 0.000 0.331 723 D C -1.156 175.095 176.300 -0.083 0.000 1.595 723 D CA -0.410 53.661 54.000 0.119 0.000 0.771 723 D CB 0.379 41.274 40.800 0.159 0.000 1.274 723 D HN 0.050 nan 8.370 nan 0.000 0.503 724 L N 1.559 122.604 121.223 -0.296 0.000 2.367 724 L HA 0.718 5.066 4.340 0.014 0.000 0.275 724 L C -0.432 176.379 176.870 -0.099 0.000 1.129 724 L CA 0.295 54.919 54.840 -0.361 0.000 0.839 724 L CB 0.688 42.608 42.059 -0.232 0.000 1.133 724 L HN 0.187 nan 8.230 nan 0.000 0.453 725 A N 3.728 126.479 122.820 -0.115 0.000 2.586 725 A HA 0.672 5.000 4.320 0.014 0.000 0.291 725 A C 0.340 177.923 177.584 -0.002 0.000 1.062 725 A CA -0.143 51.801 52.037 -0.155 0.000 0.666 725 A CB 0.270 18.788 19.000 -0.804 0.000 1.281 725 A HN 1.054 nan 8.150 nan 0.000 0.421 726 A N 0.380 123.273 122.820 0.122 0.000 2.019 726 A HA -0.091 4.237 4.320 0.014 0.000 0.219 726 A C 1.886 179.515 177.584 0.076 0.000 1.164 726 A CA 1.859 53.981 52.037 0.143 0.000 0.644 726 A CB -0.556 18.600 19.000 0.260 0.000 0.805 726 A HN 1.047 nan 8.150 nan 0.000 0.449 727 R N -1.038 119.446 120.500 -0.027 0.000 2.235 727 R HA 0.031 4.379 4.340 0.014 0.000 0.213 727 R C 0.377 176.642 176.300 -0.058 0.000 1.059 727 R CA 1.391 57.450 56.100 -0.067 0.000 0.997 727 R CB -0.337 29.834 30.300 -0.215 0.000 0.884 727 R HN 0.274 nan 8.270 nan 0.000 0.462 728 N N 0.066 118.738 118.700 -0.046 0.000 2.230 728 N HA 0.106 4.855 4.740 0.014 0.000 0.202 728 N C -0.917 174.634 175.510 0.070 0.000 1.119 728 N CA -0.084 52.972 53.050 0.011 0.000 0.851 728 N CB 0.583 39.095 38.487 0.042 0.000 0.990 728 N HN 0.153 nan 8.380 nan 0.000 0.497 729 C N 1.824 121.152 119.300 0.046 0.000 2.295 729 C HA 0.514 4.983 4.460 0.014 0.000 0.331 729 C C 0.179 175.165 174.990 -0.007 0.000 1.280 729 C CA -0.916 58.132 59.018 0.051 0.000 1.746 729 C CB 0.066 27.837 27.740 0.052 0.000 2.328 729 C HN 0.193 nan 8.230 nan 0.000 0.521 730 M N 3.454 123.051 119.600 -0.005 0.000 2.472 730 M HA 0.495 4.984 4.480 0.014 0.000 0.331 730 M C -0.445 175.825 176.300 -0.050 0.000 1.170 730 M CA -0.586 54.689 55.300 -0.042 0.000 1.009 730 M CB 1.232 33.802 32.600 -0.049 0.000 1.672 730 M HN 0.501 nan 8.290 nan 0.000 0.453 731 L N 3.066 124.253 121.223 -0.061 0.000 2.264 731 L HA 0.387 4.736 4.340 0.014 0.000 0.289 731 L C 0.736 177.637 176.870 0.051 0.000 1.044 731 L CA -0.431 54.383 54.840 -0.043 0.000 0.807 731 L CB 0.729 42.721 42.059 -0.111 0.000 1.192 731 L HN 0.592 nan 8.230 nan 0.000 0.425 732 R N 1.404 121.940 120.500 0.061 0.000 2.726 732 R HA 0.021 4.369 4.340 0.014 0.000 0.272 732 R C 0.335 176.748 176.300 0.188 0.000 1.097 732 R CA -0.700 55.446 56.100 0.078 0.000 1.198 732 R CB 0.653 30.984 30.300 0.052 0.000 1.114 732 R HN 0.542 nan 8.270 nan 0.000 0.550 733 D N 0.950 121.425 120.400 0.124 0.000 2.221 733 D HA -0.160 4.489 4.640 0.014 0.000 0.204 733 D C 1.006 177.477 176.300 0.285 0.000 0.982 733 D CA 1.456 55.565 54.000 0.181 0.000 0.857 733 D CB -0.104 40.715 40.800 0.033 0.000 0.934 733 D HN 0.539 nan 8.370 nan 0.000 0.475 734 D N -1.060 119.435 120.400 0.157 0.000 2.340 734 D HA -0.059 4.590 4.640 0.014 0.000 0.220 734 D C 0.854 177.205 176.300 0.084 0.000 1.039 734 D CA 0.058 54.123 54.000 0.109 0.000 0.866 734 D CB 0.020 40.857 40.800 0.062 0.000 0.913 734 D HN -0.083 nan 8.370 nan 0.000 0.523 735 M N 0.032 119.691 119.600 0.098 0.000 2.943 735 M HA -0.152 4.337 4.480 0.014 0.000 0.198 735 M C -0.342 176.015 176.300 0.094 0.000 0.606 735 M CA 0.910 56.233 55.300 0.038 0.000 0.744 735 M CB -2.970 29.613 32.600 -0.028 0.000 2.671 735 M HN 0.405 nan 8.290 nan 0.000 0.342 736 T N -1.222 113.382 114.554 0.083 0.000 2.907 736 T HA 0.547 4.905 4.350 0.014 0.000 0.298 736 T C 0.470 175.224 174.700 0.090 0.000 1.017 736 T CA -0.743 61.414 62.100 0.096 0.000 1.118 736 T CB 2.057 70.959 68.868 0.056 0.000 0.948 736 T HN 0.126 nan 8.240 nan 0.000 0.531 737 V N 3.084 123.073 119.914 0.126 0.000 2.607 737 V HA 0.464 4.593 4.120 0.014 0.000 0.289 737 V C 0.865 177.006 176.094 0.078 0.000 1.053 737 V CA -0.841 61.503 62.300 0.074 0.000 0.996 737 V CB 0.542 32.417 31.823 0.087 0.000 0.995 737 V HN 1.321 nan 8.190 nan 0.000 0.476 738 C N 3.624 122.961 119.300 0.061 0.000 2.498 738 C HA 0.801 5.270 4.460 0.014 0.000 0.316 738 C C -0.237 174.824 174.990 0.118 0.000 1.209 738 C CA -0.976 58.093 59.018 0.085 0.000 1.518 738 C CB 0.549 28.332 27.740 0.071 0.000 2.147 738 C HN 0.573 nan 8.230 nan 0.000 0.483 739 V N 3.309 123.322 119.914 0.165 0.000 2.655 739 V HA 0.526 4.654 4.120 0.014 0.000 0.300 739 V C 0.889 177.214 176.094 0.386 0.000 1.044 739 V CA 1.480 63.946 62.300 0.276 0.000 1.095 739 V CB 0.648 32.626 31.823 0.257 0.000 0.952 739 V HN 1.393 nan 8.190 nan 0.000 0.485 740 A N 3.184 126.208 122.820 0.341 0.000 2.552 740 A HA 0.726 5.054 4.320 0.014 0.000 0.288 740 A C 0.024 177.598 177.584 -0.016 0.000 1.193 740 A CA -0.313 51.761 52.037 0.062 0.000 0.713 740 A CB 1.048 20.035 19.000 -0.022 0.000 1.305 740 A HN 0.719 nan 8.150 nan 0.000 0.424 741 D N -1.589 118.622 120.400 -0.314 0.000 2.945 741 D HA -0.150 4.498 4.640 0.014 0.000 0.225 741 D C -0.262 175.942 176.300 -0.159 0.000 1.158 741 D CA 1.964 55.856 54.000 -0.180 0.000 0.805 741 D CB -1.946 38.856 40.800 0.004 0.000 1.098 741 D HN 0.634 nan 8.370 nan 0.000 0.426 742 F N -2.222 117.579 119.950 -0.248 0.000 2.377 742 F HA 0.629 5.165 4.527 0.014 0.000 0.328 742 F C 1.691 177.546 175.800 0.092 0.000 1.094 742 F CA -0.377 57.425 58.000 -0.330 0.000 1.093 742 F CB 1.006 39.671 39.000 -0.559 0.000 1.214 742 F HN -0.012 nan 8.300 nan 0.000 0.518 743 G N 0.761 109.832 108.800 0.451 0.000 2.176 743 G HA2 -0.231 3.737 3.960 0.014 0.000 0.253 743 G HA3 -0.231 3.737 3.960 0.014 0.000 0.253 743 G C 0.084 175.127 174.900 0.238 0.000 0.979 743 G CA -0.234 45.156 45.100 0.483 0.000 0.641 743 G HN 1.374 nan 8.290 nan 0.000 0.530 764 V N 1.499 121.559 119.914 0.243 0.000 2.277 764 V HA -0.310 3.818 4.120 0.014 0.000 0.253 764 V C 2.217 178.432 176.094 0.201 0.000 1.067 764 V CA 2.297 64.703 62.300 0.176 0.000 1.047 764 V CB -0.446 31.435 31.823 0.096 0.000 0.649 764 V HN 0.442 nan 8.190 nan 0.000 0.447 765 K N -1.557 118.985 120.400 0.236 0.000 2.555 765 K HA -0.111 4.218 4.320 0.014 0.000 0.193 765 K C 1.596 178.179 176.600 -0.029 0.000 1.032 765 K CA 0.806 57.109 56.287 0.027 0.000 1.004 765 K CB -0.080 32.309 32.500 -0.186 0.000 0.804 765 K HN 0.614 nan 8.250 nan 0.000 0.496 766 W N 0.555 121.986 121.300 0.219 0.000 3.058 766 W HA 0.248 4.915 4.660 0.011 0.000 0.306 766 W C 0.176 176.888 176.519 0.321 0.000 1.188 766 W CA -0.355 57.172 57.345 0.303 0.000 1.651 766 W CB 0.419 30.017 29.460 0.228 0.000 1.051 766 W HN -0.120 nan 8.180 nan 0.000 0.592 767 I N 1.578 122.347 120.570 0.331 0.000 2.416 767 I HA 0.202 4.381 4.170 0.014 0.000 0.288 767 I C 0.890 176.773 176.117 -0.390 0.000 1.051 767 I CA -0.473 60.885 61.300 0.097 0.000 1.375 767 I CB 0.636 38.702 38.000 0.109 0.000 1.407 767 I HN -0.284 nan 8.210 nan 0.000 0.516 768 A N 5.890 128.244 122.820 -0.777 0.000 2.466 768 A HA 0.172 4.501 4.320 0.014 0.000 0.238 768 A C 1.244 178.268 177.584 -0.934 0.000 1.074 768 A CA -0.224 50.830 52.037 -1.638 0.000 0.774 768 A CB 0.077 18.543 19.000 -0.890 0.000 1.015 768 A HN 0.774 nan 8.150 nan 0.000 0.498 769 I N 0.906 120.864 120.570 -1.019 0.000 2.151 769 I HA -0.290 3.889 4.170 0.014 0.000 0.243 769 I C 2.317 178.356 176.117 -0.131 0.000 1.080 769 I CA 2.137 63.219 61.300 -0.363 0.000 1.339 769 I CB -0.908 36.962 38.000 -0.216 0.000 1.039 769 I HN 0.812 nan 8.210 nan 0.000 0.409 770 E N 1.616 121.713 120.200 -0.172 0.000 2.150 770 E HA -0.165 4.194 4.350 0.014 0.000 0.193 770 E C 1.968 178.527 176.600 -0.068 0.000 0.985 770 E CA 1.850 58.205 56.400 -0.075 0.000 0.814 770 E CB -0.648 29.006 29.700 -0.077 0.000 0.752 770 E HN 0.569 nan 8.360 nan 0.000 0.466 771 S N 0.723 116.354 115.700 -0.115 0.000 2.387 771 S HA -0.020 4.459 4.470 0.014 0.000 0.226 771 S C 1.803 176.385 174.600 -0.031 0.000 1.026 771 S CA 0.484 58.662 58.200 -0.037 0.000 0.972 771 S CB -0.150 63.060 63.200 0.018 0.000 0.814 771 S HN 0.108 nan 8.310 nan 0.000 0.477 772 L N 1.431 122.618 121.223 -0.060 0.000 2.131 772 L HA 0.031 4.379 4.340 0.014 0.000 0.210 772 L C 2.341 179.104 176.870 -0.178 0.000 1.092 772 L CA 1.440 56.245 54.840 -0.057 0.000 0.759 772 L CB -1.215 40.877 42.059 0.055 0.000 0.903 772 L HN 0.319 nan 8.230 nan 0.000 0.435 773 A N -2.054 120.688 122.820 -0.130 0.000 1.956 773 A HA -0.007 4.321 4.320 0.014 0.000 0.212 773 A C 1.629 179.140 177.584 -0.122 0.000 1.188 773 A CA 1.097 53.005 52.037 -0.214 0.000 0.675 773 A CB -0.005 18.988 19.000 -0.012 0.000 0.845 773 A HN 0.406 nan 8.150 nan 0.000 0.455 774 D N -2.410 117.954 120.400 -0.060 0.000 2.520 774 D HA 0.254 4.902 4.640 0.014 0.000 0.223 774 D C 1.209 177.500 176.300 -0.015 0.000 1.186 774 D CA 0.824 54.803 54.000 -0.035 0.000 0.821 774 D CB 0.731 41.520 40.800 -0.018 0.000 1.072 774 D HN 0.372 nan 8.370 nan 0.000 0.518 775 R N 0.237 120.733 120.500 -0.007 0.000 4.010 775 R HA -0.195 4.154 4.340 0.014 0.000 0.409 775 R C 0.654 176.997 176.300 0.072 0.000 1.120 775 R CA 1.289 57.406 56.100 0.029 0.000 1.244 775 R CB -2.999 27.307 30.300 0.009 0.000 1.799 775 R HN 0.160 nan 8.270 nan 0.000 0.559 776 V N 0.154 120.099 119.914 0.051 0.000 2.585 776 V HA 0.472 4.600 4.120 0.014 0.000 0.296 776 V C 0.208 176.368 176.094 0.110 0.000 1.035 776 V CA 0.390 62.727 62.300 0.062 0.000 1.084 776 V CB 0.907 32.740 31.823 0.017 0.000 0.953 776 V HN 0.475 nan 8.190 nan 0.000 0.483 777 Y N 4.012 124.313 120.300 0.001 0.000 2.346 777 Y HA 0.576 5.134 4.550 0.014 0.000 0.332 777 Y C 0.377 176.291 175.900 0.024 0.000 0.985 777 Y CA -0.330 57.780 58.100 0.017 0.000 1.112 777 Y CB 2.004 40.479 38.460 0.026 0.000 1.170 777 Y HN 0.852 nan 8.280 nan 0.000 0.447 778 T N -1.251 113.181 114.554 -0.204 0.000 2.724 778 T HA 0.282 4.640 4.350 0.014 0.000 0.274 778 T C 0.993 175.648 174.700 -0.074 0.000 0.984 778 T CA -0.041 62.022 62.100 -0.063 0.000 1.024 778 T CB 0.959 69.793 68.868 -0.057 0.000 1.320 778 T HN 0.499 nan 8.240 nan 0.000 0.555 779 S N 0.214 115.928 115.700 0.024 0.000 2.423 779 S HA -0.056 4.423 4.470 0.014 0.000 0.231 779 S C 1.655 176.271 174.600 0.026 0.000 1.014 779 S CA 0.283 58.545 58.200 0.104 0.000 0.965 779 S CB -0.553 62.715 63.200 0.112 0.000 0.785 779 S HN 0.603 nan 8.310 nan 0.000 0.495 780 K N 1.809 122.172 120.400 -0.062 0.000 2.217 780 K HA 0.174 4.502 4.320 0.014 0.000 0.202 780 K C 2.269 178.837 176.600 -0.054 0.000 1.051 780 K CA 1.004 57.244 56.287 -0.077 0.000 0.952 780 K CB -0.698 31.763 32.500 -0.064 0.000 0.736 780 K HN 0.489 nan 8.250 nan 0.000 0.453 781 S N 1.689 117.254 115.700 -0.225 0.000 2.371 781 S HA -0.102 4.376 4.470 0.014 0.000 0.224 781 S C 1.392 175.982 174.600 -0.016 0.000 1.029 781 S CA 1.117 59.091 58.200 -0.376 0.000 0.978 781 S CB -0.130 62.248 63.200 -1.369 0.000 0.833 781 S HN 0.260 nan 8.310 nan 0.000 0.466 782 D N 1.321 121.792 120.400 0.119 0.000 2.144 782 D HA -0.036 4.612 4.640 0.014 0.000 0.199 782 D C 2.038 178.656 176.300 0.529 0.000 0.984 782 D CA 0.616 54.902 54.000 0.476 0.000 0.834 782 D CB -0.414 40.741 40.800 0.591 0.000 0.955 782 D HN 0.166 nan 8.370 nan 0.000 0.465 783 V N 1.051 121.079 119.914 0.189 0.000 2.332 783 V HA -0.218 3.910 4.120 0.014 0.000 0.248 783 V C 2.192 178.429 176.094 0.239 0.000 1.055 783 V CA 1.393 63.637 62.300 -0.094 0.000 1.038 783 V CB -0.453 31.136 31.823 -0.390 0.000 0.651 783 V HN 0.397 nan 8.190 nan 0.000 0.450 784 W N 1.213 122.588 121.300 0.126 0.000 2.333 784 W HA -0.274 4.394 4.660 0.013 0.000 0.316 784 W C 2.518 179.284 176.519 0.411 0.000 1.215 784 W CA 2.609 60.115 57.345 0.268 0.000 1.278 784 W CB -0.711 28.882 29.460 0.223 0.000 1.154 784 W HN 0.295 nan 8.180 nan 0.000 0.486 785 A N 0.150 123.442 122.820 0.786 0.000 1.978 785 A HA -0.257 4.072 4.320 0.014 0.000 0.220 785 A C 1.923 179.869 177.584 0.603 0.000 1.170 785 A CA 1.727 54.194 52.037 0.717 0.000 0.636 785 A CB -1.561 17.809 19.000 0.617 0.000 0.810 785 A HN 0.401 nan 8.150 nan 0.000 0.448 786 F N 1.159 121.359 119.950 0.417 0.000 2.134 786 F HA -0.025 4.511 4.527 0.015 0.000 0.299 786 F C 2.253 178.221 175.800 0.279 0.000 1.097 786 F CA 1.442 59.657 58.000 0.358 0.000 1.264 786 F CB -0.730 38.549 39.000 0.465 0.000 1.001 786 F HN 0.186 nan 8.300 nan 0.000 0.479 787 G N -0.208 108.663 108.800 0.118 0.000 2.408 787 G HA2 -0.171 3.798 3.960 0.014 0.000 0.217 787 G HA3 -0.171 3.798 3.960 0.014 0.000 0.217 787 G C 1.742 176.849 174.900 0.344 0.000 1.150 787 G CA 1.063 46.112 45.100 -0.085 0.000 0.776 787 G HN 0.339 nan 8.290 nan 0.000 0.542 788 V N 1.115 121.303 119.914 0.456 0.000 2.343 788 V HA -0.183 3.945 4.120 0.014 0.000 0.247 788 V C 3.150 179.438 176.094 0.324 0.000 1.051 788 V CA 2.349 64.793 62.300 0.240 0.000 1.036 788 V CB -0.979 30.832 31.823 -0.021 0.000 0.654 788 V HN 0.380 nan 8.190 nan 0.000 0.451 789 T N -0.143 114.618 114.554 0.346 0.000 2.746 789 T HA -0.212 4.146 4.350 0.014 0.000 0.267 789 T C 1.912 176.696 174.700 0.140 0.000 1.039 789 T CA 1.792 64.076 62.100 0.307 0.000 1.142 789 T CB -0.319 68.709 68.868 0.266 0.000 0.866 789 T HN 0.307 nan 8.240 nan 0.000 0.444 790 M N -0.611 118.938 119.600 -0.084 0.000 2.106 790 M HA -0.157 4.332 4.480 0.014 0.000 0.259 790 M C 2.192 178.563 176.300 0.118 0.000 1.068 790 M CA 1.851 57.091 55.300 -0.100 0.000 1.100 790 M CB -0.395 32.044 32.600 -0.268 0.000 1.351 790 M HN 0.426 nan 8.290 nan 0.000 0.404 791 W N 1.419 122.752 121.300 0.055 0.000 2.379 791 W HA -0.147 4.520 4.660 0.012 0.000 0.307 791 W C 2.063 178.620 176.519 0.062 0.000 1.200 791 W CA 1.527 58.927 57.345 0.093 0.000 1.297 791 W CB -0.095 29.438 29.460 0.120 0.000 1.140 791 W HN 0.168 nan 8.180 nan 0.000 0.507 792 E N 0.262 120.752 120.200 0.483 0.000 2.114 792 E HA -0.302 4.056 4.350 0.014 0.000 0.199 792 E C 1.995 178.655 176.600 0.101 0.000 1.008 792 E CA 2.122 58.726 56.400 0.340 0.000 0.810 792 E CB -0.556 29.424 29.700 0.467 0.000 0.739 792 E HN 0.427 nan 8.360 nan 0.000 0.456 793 I N 0.870 121.499 120.570 0.098 0.000 2.233 793 I HA -0.216 3.962 4.170 0.014 0.000 0.243 793 I C 2.592 178.700 176.117 -0.015 0.000 1.093 793 I CA 0.896 62.235 61.300 0.065 0.000 1.380 793 I CB -0.323 37.748 38.000 0.118 0.000 1.067 793 I HN 0.056 nan 8.210 nan 0.000 0.413 794 A N 0.668 123.444 122.820 -0.072 0.000 1.940 794 A HA -0.218 4.110 4.320 0.014 0.000 0.219 794 A C 2.297 179.740 177.584 -0.235 0.000 1.176 794 A CA 2.359 54.315 52.037 -0.134 0.000 0.631 794 A CB -1.153 17.762 19.000 -0.142 0.000 0.814 794 A HN 0.538 nan 8.150 nan 0.000 0.446 795 T N -3.941 110.379 114.554 -0.390 0.000 3.129 795 T HA 0.204 4.563 4.350 0.014 0.000 0.251 795 T C 0.603 175.159 174.700 -0.239 0.000 1.117 795 T CA 0.270 62.109 62.100 -0.435 0.000 1.034 795 T CB -0.385 67.982 68.868 -0.836 0.000 0.968 795 T HN 0.532 nan 8.240 nan 0.000 0.526 796 R N 0.532 120.939 120.500 -0.156 0.000 3.416 796 R HA -0.154 4.194 4.340 0.014 0.000 0.263 796 R C 1.035 177.255 176.300 -0.134 0.000 1.053 796 R CA 0.368 56.403 56.100 -0.107 0.000 0.705 796 R CB -2.355 27.889 30.300 -0.094 0.000 1.124 796 R HN 0.907 nan 8.270 nan 0.000 0.444 797 G N -0.821 107.909 108.800 -0.118 0.000 2.148 797 G HA2 -0.292 3.676 3.960 0.014 0.000 0.203 797 G HA3 -0.292 3.676 3.960 0.014 0.000 0.203 797 G C 0.225 175.150 174.900 0.042 0.000 0.993 797 G CA 0.010 45.007 45.100 -0.171 0.000 0.661 797 G HN 0.250 nan 8.290 nan 0.000 0.518 798 M N 1.869 121.507 119.600 0.063 0.000 2.239 798 M HA 0.237 4.726 4.480 0.014 0.000 0.348 798 M C 0.945 177.495 176.300 0.416 0.000 1.239 798 M CA 0.541 55.952 55.300 0.186 0.000 1.114 798 M CB 0.341 33.004 32.600 0.104 0.000 1.641 798 M HN 0.125 nan 8.290 nan 0.000 0.453 799 T N 4.889 119.641 114.554 0.329 0.000 2.867 799 T HA 0.131 4.489 4.350 0.014 0.000 0.297 799 T C -2.191 172.593 174.700 0.140 0.000 0.989 799 T CA -0.778 61.481 62.100 0.265 0.000 1.159 799 T CB -0.168 68.812 68.868 0.188 0.000 0.928 799 T HN 0.388 nan 8.240 nan 0.000 0.538 800 P HA 0.048 nan 4.420 nan 0.000 0.268 800 P C -0.560 176.439 177.300 -0.502 0.000 1.208 800 P CA -0.205 62.411 63.100 -0.807 0.000 0.777 800 P CB -0.070 30.999 31.700 -1.052 0.000 0.875 801 Y N -1.213 118.721 120.300 -0.610 0.000 2.983 801 Y HA -0.175 4.383 4.550 0.013 0.000 0.185 801 Y C -1.669 174.078 175.900 -0.254 0.000 1.476 801 Y CA -0.622 57.237 58.100 -0.402 0.000 0.866 801 Y CB -2.411 35.779 38.460 -0.451 0.000 1.331 801 Y HN 0.364 nan 8.280 nan 0.000 0.403 802 P HA 0.214 nan 4.420 nan 0.000 0.268 802 P C 1.233 178.500 177.300 -0.055 0.000 1.205 802 P CA 1.350 64.448 63.100 -0.004 0.000 0.771 802 P CB 1.428 33.160 31.700 0.052 0.000 0.858 803 G N 1.073 109.834 108.800 -0.065 0.000 2.234 803 G HA2 -0.210 3.758 3.960 0.014 0.000 0.260 803 G HA3 -0.210 3.758 3.960 0.014 0.000 0.260 803 G C -0.092 174.697 174.900 -0.185 0.000 0.987 803 G CA 0.156 45.196 45.100 -0.100 0.000 0.625 803 G HN 0.563 nan 8.290 nan 0.000 0.532 804 V N 1.811 121.575 119.914 -0.249 0.000 2.398 804 V HA 0.506 4.635 4.120 0.014 0.000 0.286 804 V C 0.526 176.452 176.094 -0.280 0.000 1.026 804 V CA -0.691 61.376 62.300 -0.388 0.000 0.868 804 V CB 1.600 32.996 31.823 -0.710 0.000 0.982 804 V HN 0.429 nan 8.190 nan 0.000 0.443 805 Q N 2.591 122.214 119.800 -0.296 0.000 2.312 805 Q HA 0.264 4.612 4.340 0.014 0.000 0.236 805 Q C 0.688 176.532 176.000 -0.259 0.000 0.965 805 Q CA -0.628 55.036 55.803 -0.231 0.000 0.894 805 Q CB 0.780 29.382 28.738 -0.227 0.000 1.225 805 Q HN 0.596 nan 8.270 nan 0.000 0.478 806 N N 0.892 119.531 118.700 -0.101 0.000 2.149 806 N HA -0.198 4.550 4.740 0.014 0.000 0.188 806 N C 1.505 176.988 175.510 -0.044 0.000 1.019 806 N CA 1.672 54.693 53.050 -0.049 0.000 0.857 806 N CB -0.263 38.250 38.487 0.044 0.000 0.997 806 N HN 0.608 nan 8.380 nan 0.000 0.426 807 H N -0.803 118.251 119.070 -0.027 0.000 2.547 807 H HA 0.212 4.776 4.556 0.013 0.000 0.272 807 H C 1.081 176.406 175.328 -0.006 0.000 0.989 807 H CA 0.738 56.779 56.048 -0.011 0.000 1.214 807 H CB -0.158 29.599 29.762 -0.008 0.000 1.389 807 H HN 0.276 nan 8.280 nan 0.000 0.577 808 E N 0.219 120.132 120.200 -0.479 0.000 2.447 808 E HA 0.003 4.361 4.350 0.014 0.000 0.195 808 E C 1.312 177.828 176.600 -0.141 0.000 1.028 808 E CA -0.041 56.171 56.400 -0.313 0.000 0.876 808 E CB 0.154 29.600 29.700 -0.423 0.000 0.885 808 E HN 0.377 nan 8.360 nan 0.000 0.500 809 M N 0.028 119.537 119.600 -0.151 0.000 2.108 809 M HA -0.201 4.288 4.480 0.014 0.000 0.261 809 M C 2.084 178.383 176.300 -0.001 0.000 1.066 809 M CA 1.618 56.831 55.300 -0.146 0.000 1.107 809 M CB -0.920 31.569 32.600 -0.184 0.000 1.356 809 M HN 0.232 nan 8.290 nan 0.000 0.406 810 Y N 0.948 121.216 120.300 -0.052 0.000 2.145 810 Y HA -0.260 4.298 4.550 0.013 0.000 0.286 810 Y C 1.795 177.715 175.900 0.033 0.000 1.145 810 Y CA 2.036 60.123 58.100 -0.022 0.000 1.148 810 Y CB -0.149 38.300 38.460 -0.018 0.000 0.981 810 Y HN 0.270 nan 8.280 nan 0.000 0.507 811 D N -1.234 119.182 120.400 0.027 0.000 2.183 811 D HA -0.174 4.474 4.640 0.014 0.000 0.203 811 D C 1.626 177.990 176.300 0.106 0.000 0.969 811 D CA 1.091 55.112 54.000 0.036 0.000 0.842 811 D CB -0.343 40.526 40.800 0.116 0.000 0.957 811 D HN 0.428 nan 8.370 nan 0.000 0.484 812 Y N 0.964 121.225 120.300 -0.065 0.000 2.181 812 Y HA -0.133 4.426 4.550 0.015 0.000 0.288 812 Y C 1.703 177.629 175.900 0.043 0.000 1.146 812 Y CA 1.374 59.451 58.100 -0.038 0.000 1.164 812 Y CB -0.171 38.178 38.460 -0.184 0.000 0.982 812 Y HN -0.028 nan 8.280 nan 0.000 0.515 813 L N -1.153 120.049 121.223 -0.035 0.000 2.240 813 L HA -0.129 4.219 4.340 0.014 0.000 0.211 813 L C 2.222 179.011 176.870 -0.134 0.000 1.106 813 L CA 0.504 55.298 54.840 -0.077 0.000 0.793 813 L CB -0.436 41.613 42.059 -0.017 0.000 0.927 813 L HN 0.239 nan 8.230 nan 0.000 0.446 814 L N -0.701 120.393 121.223 -0.214 0.000 2.141 814 L HA -0.176 4.172 4.340 0.014 0.000 0.209 814 L C 2.140 178.891 176.870 -0.198 0.000 1.094 814 L CA 1.625 56.303 54.840 -0.270 0.000 0.763 814 L CB -0.356 41.459 42.059 -0.408 0.000 0.908 814 L HN 0.215 nan 8.230 nan 0.000 0.437 815 H N -0.754 118.204 119.070 -0.187 0.000 2.556 815 H HA 0.241 4.805 4.556 0.014 0.000 0.268 815 H C 1.584 176.688 175.328 -0.372 0.000 0.996 815 H CA 0.656 56.579 56.048 -0.208 0.000 1.157 815 H CB 0.020 29.723 29.762 -0.099 0.000 1.355 815 H HN 0.403 nan 8.280 nan 0.000 0.597 816 G N -0.375 108.284 108.800 -0.235 0.000 2.176 816 G HA2 -0.262 3.707 3.960 0.014 0.000 0.232 816 G HA3 -0.262 3.707 3.960 0.014 0.000 0.232 816 G C -0.073 174.671 174.900 -0.261 0.000 0.986 816 G CA -0.192 44.769 45.100 -0.231 0.000 0.643 816 G HN 0.452 nan 8.290 nan 0.000 0.522 817 H N 0.949 119.865 119.070 -0.256 0.000 2.707 817 H HA 0.550 5.114 4.556 0.015 0.000 0.359 817 H C 0.822 176.012 175.328 -0.230 0.000 1.113 817 H CA 0.329 56.150 56.048 -0.379 0.000 1.422 817 H CB 0.729 29.846 29.762 -1.075 0.000 1.443 817 H HN 0.239 nan 8.280 nan 0.000 0.591 818 R N 1.222 121.785 120.500 0.105 0.000 2.869 818 R HA 0.346 4.694 4.340 0.014 0.000 0.263 818 R C -0.220 176.114 176.300 0.058 0.000 1.066 818 R CA -1.218 54.922 56.100 0.068 0.000 0.960 818 R CB 1.399 31.773 30.300 0.124 0.000 1.221 818 R HN 0.453 nan 8.270 nan 0.000 0.474 819 L N 2.225 123.182 121.223 -0.445 0.000 2.578 819 L HA 0.026 4.374 4.340 0.014 0.000 0.279 819 L C 0.694 177.633 176.870 0.114 0.000 1.227 819 L CA 0.676 55.153 54.840 -0.606 0.000 0.900 819 L CB 0.004 41.175 42.059 -1.480 0.000 1.144 819 L HN 0.206 nan 8.230 nan 0.000 0.496 820 K N 2.929 123.436 120.400 0.179 0.000 2.237 820 K HA 0.117 4.445 4.320 0.014 0.000 0.270 820 K C -0.095 176.622 176.600 0.194 0.000 1.015 820 K CA -0.476 55.935 56.287 0.206 0.000 0.949 820 K CB 0.542 33.125 32.500 0.138 0.000 0.976 820 K HN 0.469 nan 8.250 nan 0.000 0.472 821 Q N 2.888 122.475 119.800 -0.355 0.000 2.263 821 Q HA 0.031 4.380 4.340 0.014 0.000 0.289 821 Q C -2.162 173.723 176.000 -0.191 0.000 1.061 821 Q CA -1.284 54.150 55.803 -0.615 0.000 0.927 821 Q CB 0.365 28.536 28.738 -0.944 0.000 1.154 821 Q HN 0.209 nan 8.270 nan 0.000 0.378 822 P HA -0.082 nan 4.420 nan 0.000 0.269 822 P C 0.007 177.226 177.300 -0.135 0.000 1.217 822 P CA -0.146 62.843 63.100 -0.184 0.000 0.783 822 P CB 0.693 32.218 31.700 -0.291 0.000 0.898 823 E N 1.371 121.505 120.200 -0.110 0.000 2.002 823 E HA -0.239 4.120 4.350 0.014 0.000 0.213 823 E C 0.416 176.976 176.600 -0.066 0.000 1.024 823 E CA 1.935 58.289 56.400 -0.077 0.000 0.876 823 E CB -0.631 29.033 29.700 -0.060 0.000 0.799 823 E HN 0.379 nan 8.360 nan 0.000 0.497 824 D N -0.071 120.297 120.400 -0.054 0.000 2.690 824 D HA 0.045 4.693 4.640 0.014 0.000 0.236 824 D C -0.721 175.559 176.300 -0.033 0.000 1.218 824 D CA -0.003 53.975 54.000 -0.036 0.000 0.829 824 D CB -0.632 40.156 40.800 -0.021 0.000 1.009 824 D HN 0.113 nan 8.370 nan 0.000 0.482 825 C N 1.282 120.554 119.300 -0.047 0.000 2.415 825 C HA 0.307 4.776 4.460 0.014 0.000 0.369 825 C C 0.807 175.795 174.990 -0.004 0.000 1.279 825 C CA -0.827 58.174 59.018 -0.028 0.000 1.886 825 C CB -0.756 26.960 27.740 -0.039 0.000 2.468 825 C HN 0.285 nan 8.230 nan 0.000 0.553 826 L N 6.547 127.779 121.223 0.014 0.000 2.615 826 L HA 0.002 4.351 4.340 0.014 0.000 0.284 826 L C 1.354 178.258 176.870 0.057 0.000 1.237 826 L CA 0.191 55.046 54.840 0.026 0.000 0.905 826 L CB 0.277 42.352 42.059 0.026 0.000 1.149 826 L HN 0.737 nan 8.230 nan 0.000 0.499 827 D N 1.786 122.215 120.400 0.049 0.000 2.133 827 D HA -0.200 4.448 4.640 0.014 0.000 0.195 827 D C 1.821 178.173 176.300 0.086 0.000 0.997 827 D CA 1.506 55.554 54.000 0.080 0.000 0.840 827 D CB 0.170 40.996 40.800 0.043 0.000 0.947 827 D HN 0.555 nan 8.370 nan 0.000 0.452 828 E N -0.060 120.169 120.200 0.049 0.000 2.085 828 E HA -0.126 4.232 4.350 0.014 0.000 0.194 828 E C 1.930 178.551 176.600 0.034 0.000 0.994 828 E CA 0.335 56.754 56.400 0.032 0.000 0.801 828 E CB -0.309 29.403 29.700 0.021 0.000 0.743 828 E HN 0.225 nan 8.360 nan 0.000 0.453 829 L N -0.544 120.711 121.223 0.054 0.000 2.109 829 L HA -0.091 4.257 4.340 0.014 0.000 0.207 829 L C 2.098 179.015 176.870 0.078 0.000 1.086 829 L CA 1.524 56.397 54.840 0.054 0.000 0.760 829 L CB -0.502 41.590 42.059 0.055 0.000 0.910 829 L HN 0.153 nan 8.230 nan 0.000 0.437 830 Y N 0.717 121.016 120.300 -0.002 0.000 2.242 830 Y HA -0.188 4.370 4.550 0.014 0.000 0.291 830 Y C 2.358 178.256 175.900 -0.004 0.000 1.137 830 Y CA 1.943 60.056 58.100 0.021 0.000 1.181 830 Y CB -0.182 38.302 38.460 0.040 0.000 0.989 830 Y HN 0.375 nan 8.280 nan 0.000 0.527 831 E N 0.043 120.187 120.200 -0.093 0.000 2.118 831 E HA -0.236 4.123 4.350 0.014 0.000 0.195 831 E C 2.173 178.664 176.600 -0.182 0.000 0.992 831 E CA 1.791 58.100 56.400 -0.152 0.000 0.804 831 E CB -0.274 29.392 29.700 -0.056 0.000 0.741 831 E HN 0.540 nan 8.360 nan 0.000 0.458 832 I N 0.431 120.913 120.570 -0.146 0.000 2.163 832 I HA -0.299 3.879 4.170 0.014 0.000 0.240 832 I C 2.533 178.465 176.117 -0.309 0.000 1.081 832 I CA 1.047 62.256 61.300 -0.152 0.000 1.353 832 I CB -0.225 37.742 38.000 -0.056 0.000 1.054 832 I HN 0.147 nan 8.210 nan 0.000 0.407 833 M N -0.566 118.798 119.600 -0.394 0.000 2.073 833 M HA -0.298 4.190 4.480 0.014 0.000 0.258 833 M C 2.535 177.963 176.300 -1.453 0.000 1.070 833 M CA 2.225 57.074 55.300 -0.752 0.000 1.103 833 M CB -0.648 31.675 32.600 -0.461 0.000 1.321 833 M HN 0.201 nan 8.290 nan 0.000 0.405 834 Y N 0.866 120.427 120.300 -1.232 0.000 2.128 834 Y HA -0.329 4.229 4.550 0.013 0.000 0.284 834 Y C 2.877 178.359 175.900 -0.696 0.000 1.154 834 Y CA 2.103 59.615 58.100 -0.980 0.000 1.149 834 Y CB -0.239 37.797 38.460 -0.708 0.000 0.976 834 Y HN 0.400 nan 8.280 nan 0.000 0.505 835 S N -1.417 114.026 115.700 -0.428 0.000 2.440 835 S HA -0.255 4.223 4.470 0.014 0.000 0.238 835 S C 1.885 176.238 174.600 -0.412 0.000 1.010 835 S CA 1.391 59.401 58.200 -0.316 0.000 0.972 835 S CB -1.436 61.643 63.200 -0.202 0.000 0.774 835 S HN 0.552 nan 8.310 nan 0.000 0.501 836 C N 0.185 119.086 119.300 -0.665 0.000 2.448 836 C HA 0.165 4.633 4.460 0.014 0.000 0.280 836 C C 1.528 176.188 174.990 -0.550 0.000 1.398 836 C CA -0.352 58.301 59.018 -0.608 0.000 1.774 836 C CB -1.462 25.837 27.740 -0.735 0.000 1.888 836 C HN 0.788 nan 8.230 nan 0.000 0.519 837 W N 0.784 121.747 121.300 -0.562 0.000 3.102 837 W HA 0.344 5.012 4.660 0.014 0.000 0.401 837 W C 0.643 176.934 176.519 -0.381 0.000 1.070 837 W CA -0.986 55.848 57.345 -0.853 0.000 1.921 837 W CB -0.972 27.708 29.460 -1.300 0.000 1.118 837 W HN 0.276 nan 8.180 nan 0.000 0.647 838 R N 0.624 121.046 120.500 -0.130 0.000 2.638 838 R HA 0.028 4.376 4.340 0.014 0.000 0.268 838 R C 1.515 177.878 176.300 0.105 0.000 1.006 838 R CA 0.783 56.851 56.100 -0.053 0.000 1.088 838 R CB 0.767 31.027 30.300 -0.066 0.000 0.950 838 R HN -0.129 nan 8.270 nan 0.000 0.419 839 T N 0.734 115.335 114.554 0.077 0.000 2.674 839 T HA -0.159 4.200 4.350 0.014 0.000 0.265 839 T C 0.575 175.315 174.700 0.066 0.000 1.039 839 T CA 1.184 63.342 62.100 0.096 0.000 1.150 839 T CB -0.124 68.764 68.868 0.033 0.000 0.864 839 T HN 0.554 nan 8.240 nan 0.000 0.427 840 D N 1.867 122.286 120.400 0.032 0.000 2.358 840 D HA 0.103 4.751 4.640 0.014 0.000 0.258 840 D C -1.756 174.557 176.300 0.020 0.000 1.223 840 D CA -2.348 51.661 54.000 0.016 0.000 0.886 840 D CB 1.466 42.267 40.800 0.001 0.000 1.120 840 D HN -0.000 nan 8.370 nan 0.000 0.482 841 P HA -0.146 nan 4.420 nan 0.000 0.217 841 P C 1.569 178.860 177.300 -0.015 0.000 1.151 841 P CA 1.000 64.104 63.100 0.006 0.000 0.849 841 P CB 0.147 31.835 31.700 -0.020 0.000 0.787 842 L N -1.042 120.171 121.223 -0.017 0.000 2.353 842 L HA -0.137 4.211 4.340 0.014 0.000 0.220 842 L C 1.602 178.454 176.870 -0.029 0.000 1.133 842 L CA 1.198 56.024 54.840 -0.024 0.000 0.798 842 L CB -0.827 41.221 42.059 -0.019 0.000 0.922 842 L HN -0.028 nan 8.230 nan 0.000 0.445 843 D N -0.134 120.251 120.400 -0.025 0.000 2.289 843 D HA 0.008 4.657 4.640 0.014 0.000 0.207 843 D C 0.910 177.178 176.300 -0.053 0.000 0.966 843 D CA 0.399 54.379 54.000 -0.032 0.000 0.868 843 D CB 0.123 40.909 40.800 -0.023 0.000 0.943 843 D HN 0.204 nan 8.370 nan 0.000 0.514 844 R N 1.809 122.274 120.500 -0.058 0.000 2.537 844 R HA 0.166 4.514 4.340 0.014 0.000 0.280 844 R C -2.127 174.103 176.300 -0.116 0.000 1.058 844 R CA -0.996 55.046 56.100 -0.096 0.000 1.057 844 R CB 0.253 30.505 30.300 -0.081 0.000 0.973 844 R HN 0.068 nan 8.270 nan 0.000 0.438 845 P HA -0.004 nan 4.420 nan 0.000 0.274 845 P C -0.301 176.872 177.300 -0.212 0.000 1.237 845 P CA -0.380 62.635 63.100 -0.143 0.000 0.793 845 P CB 0.677 32.300 31.700 -0.129 0.000 0.977 846 T N -1.369 113.084 114.554 -0.169 0.000 2.802 846 T HA 0.115 4.474 4.350 0.014 0.000 0.305 846 T C 1.108 175.666 174.700 -0.236 0.000 1.053 846 T CA -0.086 61.899 62.100 -0.192 0.000 1.058 846 T CB -0.203 68.620 68.868 -0.076 0.000 0.988 846 T HN 0.117 nan 8.240 nan 0.000 0.539 847 F N 1.026 120.911 119.950 -0.108 0.000 2.202 847 F HA -0.067 4.469 4.527 0.013 0.000 0.301 847 F C 3.069 178.786 175.800 -0.138 0.000 1.082 847 F CA 1.657 59.550 58.000 -0.177 0.000 1.313 847 F CB -0.866 38.006 39.000 -0.214 0.000 1.024 847 F HN 0.780 nan 8.300 nan 0.000 0.495 848 S N -0.726 115.013 115.700 0.065 0.000 2.402 848 S HA -0.113 4.365 4.470 0.014 0.000 0.229 848 S C 2.034 176.638 174.600 0.007 0.000 1.021 848 S CA 1.250 59.465 58.200 0.026 0.000 0.974 848 S CB -1.002 62.205 63.200 0.012 0.000 0.800 848 S HN 0.144 nan 8.310 nan 0.000 0.484 849 V N 1.981 121.886 119.914 -0.015 0.000 2.283 849 V HA -0.032 4.096 4.120 0.014 0.000 0.243 849 V C 2.577 178.664 176.094 -0.011 0.000 1.039 849 V CA 1.648 63.936 62.300 -0.021 0.000 1.016 849 V CB -0.825 30.973 31.823 -0.043 0.000 0.650 849 V HN 0.436 nan 8.190 nan 0.000 0.449 850 L N -0.065 121.144 121.223 -0.023 0.000 2.043 850 L HA -0.223 4.125 4.340 0.014 0.000 0.212 850 L C 2.791 179.699 176.870 0.063 0.000 1.075 850 L CA 1.833 56.686 54.840 0.022 0.000 0.752 850 L CB -0.687 41.377 42.059 0.008 0.000 0.891 850 L HN 0.269 nan 8.230 nan 0.000 0.432 851 R N 0.401 120.927 120.500 0.042 0.000 2.075 851 R HA -0.169 4.179 4.340 0.014 0.000 0.232 851 R C 2.256 178.588 176.300 0.054 0.000 1.126 851 R CA 1.613 57.746 56.100 0.054 0.000 0.963 851 R CB -0.550 29.768 30.300 0.030 0.000 0.858 851 R HN 0.266 nan 8.270 nan 0.000 0.435 852 L N 1.669 122.913 121.223 0.036 0.000 2.056 852 L HA -0.114 4.234 4.340 0.014 0.000 0.207 852 L C 2.311 179.200 176.870 0.031 0.000 1.078 852 L CA 1.720 56.578 54.840 0.030 0.000 0.749 852 L CB -0.538 41.532 42.059 0.018 0.000 0.901 852 L HN 0.186 nan 8.230 nan 0.000 0.433 853 Q N -0.750 119.068 119.800 0.031 0.000 2.061 853 Q HA -0.222 4.126 4.340 0.014 0.000 0.204 853 Q C 2.261 178.288 176.000 0.044 0.000 0.984 853 Q CA 2.150 57.971 55.803 0.029 0.000 0.846 853 Q CB -0.305 28.445 28.738 0.021 0.000 0.902 853 Q HN 0.521 nan 8.270 nan 0.000 0.421 854 L N 0.374 121.640 121.223 0.071 0.000 2.056 854 L HA -0.180 4.168 4.340 0.014 0.000 0.207 854 L C 2.256 179.164 176.870 0.063 0.000 1.078 854 L CA 1.111 56.001 54.840 0.085 0.000 0.749 854 L CB -0.362 41.785 42.059 0.146 0.000 0.901 854 L HN 0.228 nan 8.230 nan 0.000 0.433 855 E N 0.238 120.473 120.200 0.058 0.000 2.058 855 E HA -0.301 4.057 4.350 0.014 0.000 0.194 855 E C 2.157 178.774 176.600 0.029 0.000 0.997 855 E CA 1.505 57.931 56.400 0.042 0.000 0.801 855 E CB -0.025 29.699 29.700 0.039 0.000 0.746 855 E HN 0.282 nan 8.360 nan 0.000 0.450 856 K N 0.579 120.996 120.400 0.027 0.000 2.097 856 K HA -0.143 4.186 4.320 0.014 0.000 0.205 856 K C 2.087 178.698 176.600 0.017 0.000 1.050 856 K CA 0.463 56.761 56.287 0.019 0.000 0.938 856 K CB -0.075 32.435 32.500 0.016 0.000 0.718 856 K HN -0.017 nan 8.250 nan 0.000 0.442 857 L N 0.908 122.144 121.223 0.022 0.000 2.017 857 L HA -0.117 4.232 4.340 0.014 0.000 0.208 857 L C 1.955 178.834 176.870 0.015 0.000 1.073 857 L CA 1.460 56.311 54.840 0.019 0.000 0.745 857 L CB -0.760 41.313 42.059 0.025 0.000 0.894 857 L HN 0.278 nan 8.230 nan 0.000 0.432 858 L N -0.338 120.895 121.223 0.018 0.000 2.012 858 L HA -0.195 4.154 4.340 0.014 0.000 0.210 858 L C 2.394 179.266 176.870 0.003 0.000 1.073 858 L CA 1.824 56.669 54.840 0.008 0.000 0.748 858 L CB -0.922 41.142 42.059 0.009 0.000 0.891 858 L HN 0.322 nan 8.230 nan 0.000 0.431 859 E N -0.618 119.586 120.200 0.007 0.000 2.265 859 E HA -0.131 4.227 4.350 0.014 0.000 0.196 859 E C 2.286 178.888 176.600 0.003 0.000 0.996 859 E CA 1.115 57.518 56.400 0.004 0.000 0.832 859 E CB -0.279 29.426 29.700 0.007 0.000 0.756 859 E HN 0.517 nan 8.360 nan 0.000 0.491 860 S N 0.483 116.186 115.700 0.005 0.000 2.402 860 S HA -0.026 4.452 4.470 0.014 0.000 0.229 860 S C 1.297 175.898 174.600 0.002 0.000 1.021 860 S CA 0.346 58.548 58.200 0.004 0.000 0.974 860 S CB -0.011 63.192 63.200 0.005 0.000 0.800 860 S HN 0.122 nan 8.310 nan 0.000 0.484 861 L N 0.000 121.224 121.223 0.001 0.000 2.949 861 L HA 0.000 4.348 4.340 0.014 0.000 0.249 861 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 861 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 861 L HN 0.000 nan 8.230 nan 0.000 0.502