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 3hcr_1_B DATA FIRST_RESID 565 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 565 R HA 0.000 nan 4.340 nan 0.000 0.208 565 R C 0.000 176.286 176.300 -0.024 0.000 0.893 565 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 565 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 566 K N 4.222 124.609 120.400 -0.022 0.000 2.258 566 K HA 0.236 4.551 4.320 -0.008 0.000 0.264 566 K C -2.071 174.512 176.600 -0.028 0.000 1.007 566 K CA -1.351 54.923 56.287 -0.021 0.000 0.941 566 K CB 0.439 32.929 32.500 -0.016 0.000 0.966 566 K HN 0.394 nan 8.250 nan 0.000 0.480 567 P HA -0.018 nan 4.420 nan 0.000 0.268 567 P C -0.465 176.813 177.300 -0.038 0.000 1.204 567 P CA 0.191 63.278 63.100 -0.021 0.000 0.768 567 P CB 1.270 32.983 31.700 0.022 0.000 0.842 568 K N 1.760 122.112 120.400 -0.081 0.000 2.102 568 K HA 0.078 4.393 4.320 -0.008 0.000 0.206 568 K C 0.219 176.757 176.600 -0.105 0.000 1.031 568 K CA 0.834 57.059 56.287 -0.103 0.000 0.962 568 K CB 0.109 32.520 32.500 -0.149 0.000 0.811 568 K HN 0.386 nan 8.250 nan 0.000 0.453 569 T N 0.935 115.402 114.554 -0.144 0.000 2.756 569 T HA 0.401 4.746 4.350 -0.008 0.000 0.290 569 T C -0.357 174.362 174.700 0.033 0.000 0.985 569 T CA -0.715 61.339 62.100 -0.077 0.000 0.955 569 T CB 1.482 70.300 68.868 -0.084 0.000 0.930 569 T HN 0.317 nan 8.240 nan 0.000 0.451 570 G N 2.269 111.079 108.800 0.016 0.000 2.348 570 G HA2 0.608 4.563 3.960 -0.008 0.000 0.312 570 G HA3 0.608 4.563 3.960 -0.008 0.000 0.312 570 G C -0.734 174.225 174.900 0.099 0.000 1.126 570 G CA -0.557 44.607 45.100 0.107 0.000 0.865 570 G HN 0.620 nan 8.290 nan 0.000 0.474 571 I N 2.163 122.889 120.570 0.259 0.000 2.405 571 I HA 0.194 4.359 4.170 -0.008 0.000 0.280 571 I C -0.348 175.964 176.117 0.325 0.000 1.027 571 I CA -0.607 60.847 61.300 0.256 0.000 1.161 571 I CB 1.708 39.872 38.000 0.273 0.000 1.300 571 I HN 0.285 nan 8.210 nan 0.000 0.463 572 L N 7.568 128.946 121.223 0.258 0.000 2.278 572 L HA 0.478 4.813 4.340 -0.008 0.000 0.287 572 L C -0.302 176.735 176.870 0.278 0.000 1.072 572 L CA 0.169 55.173 54.840 0.274 0.000 0.819 572 L CB 0.306 42.539 42.059 0.290 0.000 1.176 572 L HN 0.492 nan 8.230 nan 0.000 0.435 573 M N 6.893 126.621 119.600 0.213 0.000 2.077 573 M HA 0.337 4.812 4.480 -0.008 0.000 0.348 573 M C -0.828 175.528 176.300 0.094 0.000 1.252 573 M CA -0.077 55.281 55.300 0.097 0.000 1.096 573 M CB 0.594 33.212 32.600 0.030 0.000 1.568 573 M HN 0.449 nan 8.290 nan 0.000 0.456 574 L N 3.964 125.243 121.223 0.094 0.000 2.289 574 L HA 0.573 4.908 4.340 -0.008 0.000 0.285 574 L C 0.158 177.062 176.870 0.056 0.000 1.049 574 L CA -0.408 54.507 54.840 0.126 0.000 0.804 574 L CB 0.760 42.921 42.059 0.170 0.000 1.195 574 L HN 0.707 nan 8.230 nan 0.000 0.428 575 N N 1.744 120.524 118.700 0.133 0.000 3.046 575 N HA 0.272 5.007 4.740 -0.008 0.000 0.243 575 N C 0.123 175.709 175.510 0.127 0.000 1.452 575 N CA -0.569 52.468 53.050 -0.021 0.000 0.882 575 N CB 1.660 40.097 38.487 -0.082 0.000 1.425 575 N HN 0.671 nan 8.380 nan 0.000 0.517 576 M N -0.105 119.578 119.600 0.138 0.000 2.492 576 M HA 0.290 4.765 4.480 -0.008 0.000 0.262 576 M C 1.018 177.326 176.300 0.012 0.000 1.090 576 M CA 1.213 56.556 55.300 0.071 0.000 1.110 576 M CB -0.462 32.327 32.600 0.315 0.000 1.407 576 M HN 0.596 nan 8.290 nan 0.000 0.470 577 G N 0.467 109.089 108.800 -0.296 0.000 2.642 577 G HA2 0.134 4.089 3.960 -0.008 0.000 0.231 577 G HA3 0.134 4.089 3.960 -0.008 0.000 0.231 577 G C -0.243 174.437 174.900 -0.366 0.000 1.338 577 G CA -0.490 44.003 45.100 -1.013 0.000 0.883 577 G HN 1.224 nan 8.290 nan 0.000 0.570 578 G N -1.114 107.415 108.800 -0.452 0.000 2.616 578 G HA2 0.781 4.736 3.960 -0.008 0.000 0.294 578 G HA3 0.781 4.736 3.960 -0.008 0.000 0.294 578 G C -3.173 171.404 174.900 -0.538 0.000 1.489 578 G CA 0.245 45.014 45.100 -0.552 0.000 0.836 578 G HN 0.915 nan 8.290 nan 0.000 0.527 579 P HA 0.071 nan 4.420 nan 0.000 0.262 579 P C 0.543 177.608 177.300 -0.391 0.000 1.199 579 P CA 0.289 63.081 63.100 -0.512 0.000 0.763 579 P CB 1.925 33.245 31.700 -0.633 0.000 0.790 580 E N 2.752 122.844 120.200 -0.181 0.000 2.077 580 E HA -0.106 4.239 4.350 -0.008 0.000 0.193 580 E C 0.610 177.139 176.600 -0.117 0.000 0.989 580 E CA 1.190 57.524 56.400 -0.109 0.000 0.800 580 E CB 0.282 29.968 29.700 -0.024 0.000 0.746 580 E HN 0.654 nan 8.360 nan 0.000 0.452 581 T N -3.843 110.645 114.554 -0.110 0.000 2.864 581 T HA 0.312 4.657 4.350 -0.008 0.000 0.289 581 T C 1.034 175.674 174.700 -0.100 0.000 1.082 581 T CA -0.790 61.262 62.100 -0.081 0.000 1.009 581 T CB 0.773 69.621 68.868 -0.033 0.000 1.234 581 T HN 0.041 nan 8.240 nan 0.000 0.526 582 L N 0.457 121.650 121.223 -0.050 0.000 2.362 582 L HA 0.148 4.483 4.340 -0.008 0.000 0.219 582 L C 2.742 179.616 176.870 0.006 0.000 1.134 582 L CA 1.291 56.119 54.840 -0.020 0.000 0.807 582 L CB -0.816 41.256 42.059 0.021 0.000 0.927 582 L HN 1.003 nan 8.230 nan 0.000 0.447 583 G N -0.679 108.125 108.800 0.007 0.000 2.421 583 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.217 583 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.217 583 G C 1.111 176.044 174.900 0.055 0.000 1.143 583 G CA 0.335 45.454 45.100 0.032 0.000 0.784 583 G HN 0.303 nan 8.290 nan 0.000 0.541 584 D N 0.420 120.837 120.400 0.029 0.000 2.363 584 D HA 0.009 4.644 4.640 -0.008 0.000 0.226 584 D C 2.504 178.856 176.300 0.087 0.000 1.020 584 D CA 0.031 54.067 54.000 0.060 0.000 0.892 584 D CB 0.514 41.325 40.800 0.018 0.000 0.900 584 D HN 0.178 nan 8.370 nan 0.000 0.531 585 V N 1.175 121.130 119.914 0.069 0.000 2.255 585 V HA -0.279 3.836 4.120 -0.008 0.000 0.247 585 V C 2.506 178.743 176.094 0.238 0.000 1.051 585 V CA 1.655 64.036 62.300 0.136 0.000 1.018 585 V CB -0.663 31.236 31.823 0.127 0.000 0.641 585 V HN 0.408 nan 8.190 nan 0.000 0.445 586 H N 0.336 119.483 119.070 0.128 0.000 2.353 586 H HA -0.210 4.341 4.556 -0.008 0.000 0.298 586 H C 1.912 177.314 175.328 0.124 0.000 1.103 586 H CA 2.276 58.394 56.048 0.117 0.000 1.293 586 H CB -0.136 29.677 29.762 0.085 0.000 1.372 586 H HN 0.422 nan 8.280 nan 0.000 0.501 587 D N -0.421 120.128 120.400 0.248 0.000 2.347 587 D HA -0.064 4.571 4.640 -0.008 0.000 0.215 587 D C 1.840 178.218 176.300 0.130 0.000 0.976 587 D CA 0.203 54.311 54.000 0.180 0.000 0.884 587 D CB -0.475 40.462 40.800 0.227 0.000 0.915 587 D HN 0.344 nan 8.370 nan 0.000 0.526 588 F N 0.907 120.858 119.950 0.002 0.000 2.118 588 F HA 0.018 4.540 4.527 -0.009 0.000 0.293 588 F C 1.791 177.525 175.800 -0.110 0.000 1.102 588 F CA 1.031 59.023 58.000 -0.014 0.000 1.247 588 F CB -0.348 38.644 39.000 -0.013 0.000 1.017 588 F HN -0.146 nan 8.300 nan 0.000 0.475 589 L N -0.156 120.950 121.223 -0.196 0.000 2.083 589 L HA -0.178 4.157 4.340 -0.008 0.000 0.209 589 L C 2.432 179.177 176.870 -0.208 0.000 1.083 589 L CA 0.828 55.490 54.840 -0.295 0.000 0.752 589 L CB -0.881 41.203 42.059 0.041 0.000 0.899 589 L HN 0.302 nan 8.230 nan 0.000 0.433 590 L N 0.289 121.397 121.223 -0.190 0.000 1.970 590 L HA -0.232 4.103 4.340 -0.008 0.000 0.212 590 L C 2.770 179.573 176.870 -0.112 0.000 1.071 590 L CA 1.863 56.623 54.840 -0.134 0.000 0.751 590 L CB -0.540 41.439 42.059 -0.134 0.000 0.889 590 L HN 0.096 nan 8.230 nan 0.000 0.432 591 R N -0.779 119.643 120.500 -0.131 0.000 2.096 591 R HA -0.158 4.177 4.340 -0.008 0.000 0.235 591 R C 2.342 178.458 176.300 -0.307 0.000 1.127 591 R CA 1.652 57.705 56.100 -0.079 0.000 0.968 591 R CB -0.692 29.657 30.300 0.080 0.000 0.861 591 R HN 0.443 nan 8.270 nan 0.000 0.440 592 L N 0.150 120.881 121.223 -0.819 0.000 1.970 592 L HA -0.170 4.165 4.340 -0.008 0.000 0.212 592 L C 1.729 178.123 176.870 -0.793 0.000 1.071 592 L CA 1.636 55.625 54.840 -1.420 0.000 0.751 592 L CB -0.224 40.813 42.059 -1.703 0.000 0.889 592 L HN 0.068 nan 8.230 nan 0.000 0.432 593 F N -0.635 119.079 119.950 -0.393 0.000 2.722 593 F HA -0.110 4.413 4.527 -0.008 0.000 0.298 593 F C 1.871 177.585 175.800 -0.144 0.000 1.175 593 F CA 0.448 58.310 58.000 -0.231 0.000 1.462 593 F CB -0.084 38.800 39.000 -0.194 0.000 1.111 593 F HN 0.105 nan 8.300 nan 0.000 0.592 594 L N -1.031 120.182 121.223 -0.016 0.000 2.554 594 L HA 0.050 4.385 4.340 -0.008 0.000 0.225 594 L C 0.467 177.347 176.870 0.016 0.000 1.104 594 L CA -0.027 54.824 54.840 0.019 0.000 0.866 594 L CB -0.088 41.985 42.059 0.023 0.000 1.047 594 L HN -0.150 nan 8.230 nan 0.000 0.468 595 D N 1.000 121.395 120.400 -0.010 0.000 2.346 595 D HA -0.015 4.620 4.640 -0.008 0.000 0.267 595 D C 1.162 177.473 176.300 0.019 0.000 1.320 595 D CA 0.259 54.284 54.000 0.041 0.000 0.951 595 D CB 0.702 41.572 40.800 0.117 0.000 1.079 595 D HN 0.046 nan 8.370 nan 0.000 0.509 596 R N 2.220 122.737 120.500 0.027 0.000 2.280 596 R HA -0.026 4.309 4.340 -0.008 0.000 0.207 596 R C 0.840 177.147 176.300 0.013 0.000 1.043 596 R CA 0.572 56.684 56.100 0.019 0.000 1.006 596 R CB 0.362 30.677 30.300 0.025 0.000 0.885 596 R HN 0.416 nan 8.270 nan 0.000 0.467 597 D N 0.205 120.617 120.400 0.019 0.000 2.289 597 D HA -0.081 4.554 4.640 -0.008 0.000 0.207 597 D C 1.601 177.891 176.300 -0.018 0.000 0.966 597 D CA 0.701 54.706 54.000 0.008 0.000 0.868 597 D CB 0.285 41.096 40.800 0.017 0.000 0.943 597 D HN 0.123 nan 8.370 nan 0.000 0.514 598 L N 0.006 121.219 121.223 -0.017 0.000 2.253 598 L HA 0.202 4.537 4.340 -0.008 0.000 0.205 598 L C 0.507 177.340 176.870 -0.062 0.000 1.078 598 L CA 0.926 55.735 54.840 -0.050 0.000 0.805 598 L CB 0.080 42.109 42.059 -0.050 0.000 0.963 598 L HN -0.070 nan 8.230 nan 0.000 0.459 599 M N -2.924 116.654 119.600 -0.037 0.000 2.643 599 M HA 0.458 4.933 4.480 -0.008 0.000 0.276 599 M C -1.210 175.090 176.300 0.000 0.000 1.200 599 M CA -0.577 54.709 55.300 -0.023 0.000 0.863 599 M CB 1.626 34.221 32.600 -0.008 0.000 1.711 599 M HN -0.312 nan 8.290 nan 0.000 0.492 600 T N 2.674 117.229 114.554 0.003 0.000 2.812 600 T HA 0.775 5.120 4.350 -0.008 0.000 0.282 600 T C -0.825 173.886 174.700 0.018 0.000 0.990 600 T CA -0.554 61.553 62.100 0.011 0.000 0.960 600 T CB 1.279 70.149 68.868 0.004 0.000 0.948 600 T HN 0.552 nan 8.240 nan 0.000 0.438 601 L N 4.330 125.569 121.223 0.026 0.000 2.333 601 L HA 0.636 4.971 4.340 -0.008 0.000 0.263 601 L C -2.065 174.819 176.870 0.023 0.000 1.014 601 L CA -2.630 52.227 54.840 0.028 0.000 0.820 601 L CB 2.226 44.308 42.059 0.039 0.000 1.352 601 L HN 0.386 nan 8.230 nan 0.000 0.421 602 P HA 0.167 nan 4.420 nan 0.000 0.275 602 P C 0.249 177.561 177.300 0.019 0.000 1.227 602 P CA -0.169 62.941 63.100 0.017 0.000 0.781 602 P CB 0.774 32.483 31.700 0.014 0.000 0.906 603 I N -1.823 118.757 120.570 0.016 0.000 5.115 603 I HA -0.340 3.825 4.170 -0.008 0.000 0.126 603 I C 1.115 177.248 176.117 0.025 0.000 1.316 603 I CA 0.657 61.967 61.300 0.017 0.000 2.641 603 I CB -1.823 36.184 38.000 0.011 0.000 2.272 603 I HN 0.444 nan 8.210 nan 0.000 0.321 604 Q N 2.358 122.175 119.800 0.028 0.000 2.061 604 Q HA -0.245 4.090 4.340 -0.008 0.000 0.204 604 Q C 1.668 177.693 176.000 0.040 0.000 0.984 604 Q CA 2.664 58.489 55.803 0.037 0.000 0.846 604 Q CB 0.006 28.766 28.738 0.036 0.000 0.902 604 Q HN 0.833 nan 8.270 nan 0.000 0.421 605 N N -0.238 118.483 118.700 0.035 0.000 2.513 605 N HA -0.137 4.598 4.740 -0.008 0.000 0.187 605 N C 0.815 176.350 175.510 0.041 0.000 1.056 605 N CA 1.171 54.243 53.050 0.037 0.000 0.907 605 N CB 0.162 38.667 38.487 0.030 0.000 0.954 605 N HN 0.235 nan 8.380 nan 0.000 0.445 606 K N -0.966 119.458 120.400 0.040 0.000 2.399 606 K HA 0.229 4.544 4.320 -0.008 0.000 0.196 606 K C 1.346 177.988 176.600 0.069 0.000 1.117 606 K CA 0.060 56.372 56.287 0.043 0.000 0.965 606 K CB 0.450 32.962 32.500 0.020 0.000 0.983 606 K HN 0.099 nan 8.250 nan 0.000 0.531 607 L N 0.943 122.209 121.223 0.073 0.000 2.179 607 L HA -0.002 4.333 4.340 -0.008 0.000 0.208 607 L C 2.533 179.453 176.870 0.084 0.000 1.096 607 L CA 0.731 55.644 54.840 0.121 0.000 0.779 607 L CB -0.488 41.622 42.059 0.084 0.000 0.922 607 L HN 0.130 nan 8.230 nan 0.000 0.443 608 A N 1.451 124.297 122.820 0.044 0.000 1.851 608 A HA -0.144 4.171 4.320 -0.008 0.000 0.216 608 A C 0.031 177.615 177.584 -0.001 0.000 1.195 608 A CA 1.926 53.974 52.037 0.018 0.000 0.622 608 A CB -2.013 17.028 19.000 0.069 0.000 0.831 608 A HN 0.286 nan 8.150 nan 0.000 0.444 609 P HA -0.203 nan 4.420 nan 0.000 0.218 609 P C 1.465 178.836 177.300 0.117 0.000 1.146 609 P CA 1.459 64.606 63.100 0.079 0.000 0.813 609 P CB -0.204 31.562 31.700 0.112 0.000 0.778 610 F N 1.353 121.274 119.950 -0.048 0.000 2.037 610 F HA -0.063 4.459 4.527 -0.008 0.000 0.291 610 F C 2.343 178.067 175.800 -0.126 0.000 1.137 610 F CA 0.835 58.799 58.000 -0.061 0.000 1.178 610 F CB -1.339 37.622 39.000 -0.065 0.000 0.995 610 F HN -0.320 nan 8.300 nan 0.000 0.472 611 I N 1.009 121.153 120.570 -0.710 0.000 2.236 611 I HA -0.396 3.769 4.170 -0.008 0.000 0.249 611 I C 2.679 178.376 176.117 -0.700 0.000 1.102 611 I CA 1.410 62.126 61.300 -0.973 0.000 1.365 611 I CB -1.158 36.203 38.000 -1.064 0.000 1.051 611 I HN 0.343 nan 8.210 nan 0.000 0.420 612 A N 0.860 123.414 122.820 -0.444 0.000 1.851 612 A HA -0.294 4.021 4.320 -0.008 0.000 0.216 612 A C 2.421 179.914 177.584 -0.152 0.000 1.195 612 A CA 2.196 54.102 52.037 -0.218 0.000 0.622 612 A CB -0.670 18.191 19.000 -0.232 0.000 0.831 612 A HN 0.386 nan 8.150 nan 0.000 0.444 613 K N -0.597 119.767 120.400 -0.059 0.000 2.152 613 K HA -0.184 4.131 4.320 -0.008 0.000 0.206 613 K C 2.323 178.926 176.600 0.005 0.000 1.048 613 K CA 1.466 57.833 56.287 0.133 0.000 0.933 613 K CB -0.183 32.452 32.500 0.225 0.000 0.721 613 K HN 0.456 nan 8.250 nan 0.000 0.447 614 R N 0.544 120.931 120.500 -0.189 0.000 2.066 614 R HA -0.078 4.257 4.340 -0.008 0.000 0.232 614 R C 1.925 178.132 176.300 -0.155 0.000 1.131 614 R CA 1.472 57.425 56.100 -0.246 0.000 0.955 614 R CB 0.047 29.966 30.300 -0.636 0.000 0.851 614 R HN 0.169 nan 8.270 nan 0.000 0.432 615 R N -0.803 119.602 120.500 -0.159 0.000 2.276 615 R HA 0.077 4.412 4.340 -0.008 0.000 0.196 615 R C 1.962 178.277 176.300 0.025 0.000 0.961 615 R CA 0.789 56.853 56.100 -0.060 0.000 1.024 615 R CB 0.097 30.375 30.300 -0.036 0.000 0.940 615 R HN 0.198 nan 8.270 nan 0.000 0.480 616 T N 1.855 116.437 114.554 0.046 0.000 2.649 616 T HA -0.154 4.191 4.350 -0.008 0.000 0.268 616 T C -1.046 173.711 174.700 0.095 0.000 1.036 616 T CA 1.644 63.807 62.100 0.105 0.000 1.157 616 T CB -0.903 68.053 68.868 0.146 0.000 0.861 616 T HN 0.187 nan 8.240 nan 0.000 0.445 617 P HA -0.097 nan 4.420 nan 0.000 0.214 617 P C 1.560 178.890 177.300 0.050 0.000 1.163 617 P CA 1.174 64.306 63.100 0.054 0.000 0.883 617 P CB -0.044 31.678 31.700 0.036 0.000 0.788 618 K N -0.198 120.224 120.400 0.037 0.000 2.009 618 K HA -0.152 4.163 4.320 -0.008 0.000 0.210 618 K C 1.898 178.525 176.600 0.043 0.000 1.049 618 K CA 1.677 57.979 56.287 0.025 0.000 0.929 618 K CB -0.542 31.962 32.500 0.007 0.000 0.714 618 K HN -0.075 nan 8.250 nan 0.000 0.440 619 I N 1.584 122.203 120.570 0.081 0.000 2.361 619 I HA -0.222 3.943 4.170 -0.008 0.000 0.251 619 I C 2.454 178.688 176.117 0.196 0.000 1.133 619 I CA 1.363 62.743 61.300 0.133 0.000 1.413 619 I CB -1.234 36.899 38.000 0.221 0.000 1.073 619 I HN 0.388 nan 8.210 nan 0.000 0.424 620 Q N 0.483 120.381 119.800 0.163 0.000 2.084 620 Q HA -0.257 4.078 4.340 -0.008 0.000 0.202 620 Q C 2.155 178.231 176.000 0.125 0.000 0.978 620 Q CA 1.830 57.728 55.803 0.158 0.000 0.844 620 Q CB 0.087 28.890 28.738 0.108 0.000 0.898 620 Q HN 0.395 nan 8.270 nan 0.000 0.426 621 E N 0.286 120.533 120.200 0.077 0.000 2.077 621 E HA -0.219 4.126 4.350 -0.008 0.000 0.193 621 E C 1.811 178.428 176.600 0.028 0.000 0.989 621 E CA 1.612 58.039 56.400 0.045 0.000 0.800 621 E CB 0.023 29.737 29.700 0.023 0.000 0.746 621 E HN 0.353 nan 8.360 nan 0.000 0.452 622 Q N -1.189 118.610 119.800 -0.002 0.000 2.124 622 Q HA -0.166 4.169 4.340 -0.008 0.000 0.202 622 Q C 1.873 177.809 176.000 -0.106 0.000 0.977 622 Q CA 1.521 57.274 55.803 -0.084 0.000 0.850 622 Q CB -0.188 28.454 28.738 -0.159 0.000 0.901 622 Q HN 0.469 nan 8.270 nan 0.000 0.429 623 Y N -0.003 120.295 120.300 -0.004 0.000 2.373 623 Y HA -0.123 4.422 4.550 -0.008 0.000 0.293 623 Y C 2.506 178.401 175.900 -0.008 0.000 1.129 623 Y CA 0.835 58.928 58.100 -0.012 0.000 1.226 623 Y CB 0.129 38.574 38.460 -0.026 0.000 1.000 623 Y HN 0.014 nan 8.280 nan 0.000 0.549 624 R N 0.399 120.982 120.500 0.139 0.000 2.092 624 R HA -0.132 4.203 4.340 -0.008 0.000 0.231 624 R C 1.926 178.255 176.300 0.048 0.000 1.119 624 R CA 0.963 57.112 56.100 0.081 0.000 0.970 624 R CB 0.039 30.373 30.300 0.057 0.000 0.864 624 R HN 0.073 nan 8.270 nan 0.000 0.440 625 R N 0.900 121.416 120.500 0.025 0.000 2.293 625 R HA -0.089 4.246 4.340 -0.008 0.000 0.219 625 R C 1.672 177.971 176.300 -0.001 0.000 1.091 625 R CA 0.992 57.093 56.100 0.001 0.000 1.004 625 R CB -0.335 29.951 30.300 -0.023 0.000 0.865 625 R HN 0.542 nan 8.270 nan 0.000 0.469 626 I N -5.112 115.469 120.570 0.018 0.000 3.936 626 I HA 0.459 4.624 4.170 -0.008 0.000 0.330 626 I C 0.697 176.847 176.117 0.055 0.000 1.509 626 I CA 0.273 61.587 61.300 0.023 0.000 1.126 626 I CB 0.949 38.953 38.000 0.007 0.000 1.115 626 I HN 0.060 nan 8.210 nan 0.000 0.424 627 G N 0.984 109.816 108.800 0.054 0.000 2.336 627 G HA2 -0.026 3.930 3.960 -0.008 0.000 0.194 627 G HA3 -0.026 3.930 3.960 -0.008 0.000 0.194 627 G C 0.943 175.873 174.900 0.050 0.000 0.999 627 G CA -0.341 44.789 45.100 0.051 0.000 0.669 627 G HN 1.236 nan 8.290 nan 0.000 0.482 628 G N -1.257 107.588 108.800 0.074 0.000 2.211 628 G HA2 0.498 4.453 3.960 -0.008 0.000 0.201 628 G HA3 0.498 4.453 3.960 -0.008 0.000 0.201 628 G C 1.355 176.275 174.900 0.033 0.000 0.997 628 G CA 0.934 46.066 45.100 0.054 0.000 0.652 628 G HN 2.513 nan 8.290 nan 0.000 0.500 629 G N -1.118 107.716 108.800 0.057 0.000 2.335 629 G HA2 0.619 4.574 3.960 -0.008 0.000 0.291 629 G HA3 0.619 4.574 3.960 -0.008 0.000 0.291 629 G C -0.894 174.010 174.900 0.005 0.000 1.261 629 G CA 0.671 45.712 45.100 -0.098 0.000 0.871 629 G HN 1.478 nan 8.290 nan 0.000 0.491 630 S N 0.516 116.124 115.700 -0.154 0.000 2.475 630 S HA 0.715 5.180 4.470 -0.008 0.000 0.298 630 S C -1.680 172.934 174.600 0.023 0.000 1.119 630 S CA -1.231 56.981 58.200 0.020 0.000 1.085 630 S CB 1.923 65.085 63.200 -0.063 0.000 1.028 630 S HN 0.476 nan 8.310 nan 0.000 0.489 631 P HA 0.198 nan 4.420 nan 0.000 0.268 631 P C 1.452 178.832 177.300 0.132 0.000 1.329 631 P CA -0.153 62.983 63.100 0.059 0.000 0.899 631 P CB -0.004 31.751 31.700 0.092 0.000 1.378 632 I N 0.916 121.599 120.570 0.187 0.000 2.145 632 I HA -0.302 3.863 4.170 -0.008 0.000 0.244 632 I C 2.357 178.631 176.117 0.262 0.000 1.075 632 I CA 1.747 63.176 61.300 0.214 0.000 1.332 632 I CB -0.024 38.005 38.000 0.050 0.000 1.033 632 I HN -0.105 nan 8.210 nan 0.000 0.410 633 K N 0.849 121.401 120.400 0.255 0.000 2.063 633 K HA -0.211 4.104 4.320 -0.008 0.000 0.208 633 K C 2.009 178.719 176.600 0.184 0.000 1.048 633 K CA 2.057 58.584 56.287 0.399 0.000 0.928 633 K CB -0.184 32.529 32.500 0.354 0.000 0.713 633 K HN 0.451 nan 8.250 nan 0.000 0.442 634 I N -0.866 119.721 120.570 0.028 0.000 2.233 634 I HA -0.240 3.926 4.170 -0.008 0.000 0.243 634 I C 1.968 178.035 176.117 -0.083 0.000 1.093 634 I CA 1.238 62.467 61.300 -0.118 0.000 1.380 634 I CB -0.352 37.443 38.000 -0.342 0.000 1.067 634 I HN 0.333 nan 8.210 nan 0.000 0.413 635 W N 1.030 122.366 121.300 0.060 0.000 2.363 635 W HA -0.173 4.482 4.660 -0.009 0.000 0.296 635 W C 2.742 179.277 176.519 0.026 0.000 1.212 635 W CA 0.966 58.337 57.345 0.042 0.000 1.260 635 W CB -0.587 28.899 29.460 0.044 0.000 1.131 635 W HN 0.002 nan 8.180 nan 0.000 0.530 636 T N -0.462 114.256 114.554 0.274 0.000 2.746 636 T HA -0.192 4.153 4.350 -0.008 0.000 0.267 636 T C 1.806 176.475 174.700 -0.051 0.000 1.039 636 T CA 1.766 63.945 62.100 0.132 0.000 1.142 636 T CB -0.579 68.413 68.868 0.205 0.000 0.866 636 T HN 0.007 nan 8.240 nan 0.000 0.444 637 S N 1.348 117.038 115.700 -0.016 0.000 2.348 637 S HA -0.087 4.378 4.470 -0.008 0.000 0.221 637 S C 2.071 176.577 174.600 -0.157 0.000 1.033 637 S CA 1.099 59.240 58.200 -0.098 0.000 1.010 637 S CB -0.212 63.031 63.200 0.072 0.000 0.891 637 S HN 0.520 nan 8.310 nan 0.000 0.442 638 K N 0.702 121.093 120.400 -0.014 0.000 2.147 638 K HA -0.031 4.285 4.320 -0.008 0.000 0.205 638 K C 2.328 178.934 176.600 0.010 0.000 1.049 638 K CA 0.845 57.150 56.287 0.030 0.000 0.936 638 K CB -0.083 32.489 32.500 0.119 0.000 0.722 638 K HN 0.230 nan 8.250 nan 0.000 0.446 639 Q N -0.240 119.567 119.800 0.010 0.000 2.137 639 Q HA -0.034 4.301 4.340 -0.008 0.000 0.198 639 Q C 2.291 178.176 176.000 -0.191 0.000 0.960 639 Q CA 1.396 57.187 55.803 -0.020 0.000 0.847 639 Q CB -0.252 28.524 28.738 0.064 0.000 0.915 639 Q HN 0.457 nan 8.270 nan 0.000 0.448 640 G N 1.153 109.699 108.800 -0.423 0.000 2.418 640 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.217 640 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.217 640 G C 1.256 175.860 174.900 -0.493 0.000 1.158 640 G CA 0.636 45.282 45.100 -0.756 0.000 0.771 640 G HN 0.392 nan 8.290 nan 0.000 0.545 641 E N 0.185 120.180 120.200 -0.342 0.000 2.106 641 E HA -0.028 4.317 4.350 -0.008 0.000 0.192 641 E C 2.708 179.303 176.600 -0.008 0.000 0.984 641 E CA 0.613 57.020 56.400 0.012 0.000 0.806 641 E CB -0.254 29.489 29.700 0.071 0.000 0.750 641 E HN 0.403 nan 8.360 nan 0.000 0.458 642 G N 1.256 110.027 108.800 -0.049 0.000 2.448 642 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.218 642 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.218 642 G C 1.509 176.372 174.900 -0.061 0.000 1.135 642 G CA 0.408 45.488 45.100 -0.035 0.000 0.784 642 G HN 0.116 nan 8.290 nan 0.000 0.543 643 M N 0.257 119.803 119.600 -0.090 0.000 2.123 643 M HA 0.007 4.483 4.480 -0.008 0.000 0.263 643 M C 2.462 178.711 176.300 -0.086 0.000 1.069 643 M CA 1.187 56.425 55.300 -0.104 0.000 1.133 643 M CB -0.127 32.410 32.600 -0.105 0.000 1.356 643 M HN 0.058 nan 8.290 nan 0.000 0.415 644 V N 1.457 121.359 119.914 -0.020 0.000 2.255 644 V HA -0.317 3.798 4.120 -0.008 0.000 0.247 644 V C 2.245 178.327 176.094 -0.021 0.000 1.051 644 V CA 2.096 64.405 62.300 0.015 0.000 1.018 644 V CB -0.785 31.123 31.823 0.142 0.000 0.641 644 V HN 0.511 nan 8.190 nan 0.000 0.445 645 K N -0.471 119.927 120.400 -0.004 0.000 2.211 645 K HA -0.146 4.169 4.320 -0.008 0.000 0.204 645 K C 1.973 178.547 176.600 -0.044 0.000 1.047 645 K CA 1.295 57.576 56.287 -0.010 0.000 0.935 645 K CB -0.233 32.267 32.500 -0.000 0.000 0.728 645 K HN 0.403 nan 8.250 nan 0.000 0.452 646 L N 0.304 121.481 121.223 -0.077 0.000 2.209 646 L HA -0.046 4.289 4.340 -0.008 0.000 0.207 646 L C 2.114 178.878 176.870 -0.176 0.000 1.094 646 L CA 0.403 55.180 54.840 -0.105 0.000 0.790 646 L CB -0.116 41.882 42.059 -0.102 0.000 0.932 646 L HN 0.141 nan 8.230 nan 0.000 0.447 647 L N -0.389 120.684 121.223 -0.249 0.000 2.217 647 L HA -0.165 4.170 4.340 -0.008 0.000 0.211 647 L C 1.832 178.451 176.870 -0.417 0.000 1.107 647 L CA 0.777 55.328 54.840 -0.481 0.000 0.783 647 L CB -0.337 41.259 42.059 -0.771 0.000 0.919 647 L HN 0.258 nan 8.230 nan 0.000 0.442 648 D N -0.380 119.941 120.400 -0.132 0.000 2.312 648 D HA -0.127 4.508 4.640 -0.008 0.000 0.211 648 D C 2.035 178.342 176.300 0.011 0.000 0.964 648 D CA 0.810 54.858 54.000 0.080 0.000 0.877 648 D CB 0.237 41.094 40.800 0.095 0.000 0.924 648 D HN 0.294 nan 8.370 nan 0.000 0.515 649 E N -0.143 120.021 120.200 -0.060 0.000 2.201 649 E HA 0.095 4.440 4.350 -0.008 0.000 0.193 649 E C 2.427 178.964 176.600 -0.105 0.000 0.957 649 E CA -0.050 56.314 56.400 -0.060 0.000 0.858 649 E CB 0.113 29.780 29.700 -0.055 0.000 0.816 649 E HN 0.285 nan 8.360 nan 0.000 0.475 650 L N 0.423 121.523 121.223 -0.206 0.000 2.005 650 L HA -0.035 4.300 4.340 -0.008 0.000 0.207 650 L C 1.508 178.151 176.870 -0.378 0.000 1.072 650 L CA 0.969 55.579 54.840 -0.383 0.000 0.744 650 L CB -0.019 41.650 42.059 -0.651 0.000 0.895 650 L HN -0.084 nan 8.230 nan 0.000 0.433 651 S N -0.903 114.646 115.700 -0.252 0.000 2.269 651 S HA 0.310 4.775 4.470 -0.008 0.000 0.194 651 S C -1.860 172.799 174.600 0.098 0.000 1.547 651 S CA -1.507 56.672 58.200 -0.034 0.000 1.186 651 S CB 0.655 63.886 63.200 0.050 0.000 1.069 651 S HN -0.131 nan 8.310 nan 0.000 0.473 652 P HA -0.089 nan 4.420 nan 0.000 0.216 652 P C 0.913 178.230 177.300 0.029 0.000 1.150 652 P CA 1.268 64.395 63.100 0.046 0.000 0.837 652 P CB -0.036 31.676 31.700 0.020 0.000 0.786 653 N N -1.195 117.522 118.700 0.029 0.000 2.205 653 N HA -0.125 4.610 4.740 -0.008 0.000 0.186 653 N C 1.231 176.728 175.510 -0.021 0.000 1.015 653 N CA 1.684 54.738 53.050 0.007 0.000 0.862 653 N CB -0.530 37.968 38.487 0.020 0.000 0.986 653 N HN 0.302 nan 8.380 nan 0.000 0.429 654 T N -2.519 112.026 114.554 -0.015 0.000 3.069 654 T HA 0.479 4.824 4.350 -0.008 0.000 0.252 654 T C 0.433 174.862 174.700 -0.451 0.000 1.053 654 T CA -0.582 61.448 62.100 -0.117 0.000 0.964 654 T CB 0.252 69.130 68.868 0.018 0.000 1.005 654 T HN 0.140 nan 8.240 nan 0.000 0.532 655 A N 2.498 125.100 122.820 -0.365 0.000 2.304 655 A HA 0.682 4.998 4.320 -0.008 0.000 0.271 655 A C -2.585 174.860 177.584 -0.232 0.000 1.091 655 A CA -1.798 49.972 52.037 -0.445 0.000 0.812 655 A CB 0.029 19.002 19.000 -0.044 0.000 1.056 655 A HN 0.253 nan 8.150 nan 0.000 0.489 656 P HA 0.345 nan 4.420 nan 0.000 0.271 656 P C -1.005 176.158 177.300 -0.228 0.000 1.218 656 P CA 0.290 63.312 63.100 -0.130 0.000 0.780 656 P CB 0.373 32.041 31.700 -0.055 0.000 0.901 657 H N 0.344 119.418 119.070 0.006 0.000 2.472 657 H HA 0.566 5.117 4.556 -0.009 0.000 0.338 657 H C 0.144 175.490 175.328 0.030 0.000 1.133 657 H CA -0.484 55.580 56.048 0.027 0.000 1.216 657 H CB 1.408 31.187 29.762 0.028 0.000 1.497 657 H HN 0.253 nan 8.280 nan 0.000 0.500 658 K N 2.458 122.957 120.400 0.164 0.000 2.468 658 K HA 0.286 4.601 4.320 -0.008 0.000 0.252 658 K C -1.507 175.153 176.600 0.099 0.000 0.932 658 K CA -0.992 55.307 56.287 0.020 0.000 0.794 658 K CB 1.416 33.860 32.500 -0.093 0.000 1.241 658 K HN 0.639 nan 8.250 nan 0.000 0.428 659 Y N 1.302 121.567 120.300 -0.059 0.000 2.420 659 Y HA 0.595 5.140 4.550 -0.009 0.000 0.334 659 Y C -1.688 174.140 175.900 -0.119 0.000 1.094 659 Y CA -0.870 57.256 58.100 0.044 0.000 1.126 659 Y CB 0.831 39.306 38.460 0.025 0.000 1.217 659 Y HN 0.374 nan 8.280 nan 0.000 0.462 660 Y N 3.309 123.688 120.300 0.131 0.000 2.462 660 Y HA 0.570 5.115 4.550 -0.008 0.000 0.346 660 Y C -0.564 175.399 175.900 0.106 0.000 0.976 660 Y CA -1.803 56.310 58.100 0.022 0.000 1.044 660 Y CB 1.816 40.269 38.460 -0.013 0.000 1.230 660 Y HN 0.605 nan 8.280 nan 0.000 0.455 661 I N 2.187 122.834 120.570 0.128 0.000 2.331 661 I HA 0.470 4.635 4.170 -0.008 0.000 0.292 661 I C 0.453 176.465 176.117 -0.176 0.000 0.998 661 I CA -0.361 60.873 61.300 -0.110 0.000 1.267 661 I CB 1.253 39.021 38.000 -0.387 0.000 1.386 661 I HN 0.894 nan 8.210 nan 0.000 0.476 662 G N 7.184 115.919 108.800 -0.108 0.000 3.678 662 G HA2 0.449 4.404 3.960 -0.008 0.000 0.344 662 G HA3 0.449 4.404 3.960 -0.008 0.000 0.344 662 G C -0.505 174.458 174.900 0.105 0.000 1.450 662 G CA -0.309 44.786 45.100 -0.008 0.000 1.078 662 G HN 0.426 nan 8.290 nan 0.000 0.474 663 F N 0.473 120.446 119.950 0.038 0.000 2.389 663 F HA 0.306 4.828 4.527 -0.008 0.000 0.337 663 F C 1.702 177.465 175.800 -0.063 0.000 1.112 663 F CA -1.127 56.877 58.000 0.008 0.000 1.192 663 F CB 1.957 40.986 39.000 0.048 0.000 1.185 663 F HN 0.373 nan 8.300 nan 0.000 0.552 664 R N 1.432 121.938 120.500 0.011 0.000 2.100 664 R HA -0.025 4.310 4.340 -0.008 0.000 0.220 664 R C 0.789 176.879 176.300 -0.351 0.000 1.091 664 R CA 1.556 57.462 56.100 -0.323 0.000 0.986 664 R CB -0.176 29.667 30.300 -0.761 0.000 0.888 664 R HN 0.720 nan 8.270 nan 0.000 0.444 665 Y N -0.952 119.419 120.300 0.118 0.000 2.481 665 Y HA 0.293 4.838 4.550 -0.008 0.000 0.247 665 Y C -0.087 175.881 175.900 0.113 0.000 1.151 665 Y CA -0.577 57.557 58.100 0.058 0.000 1.238 665 Y CB 1.205 39.620 38.460 -0.075 0.000 1.179 665 Y HN -0.116 nan 8.280 nan 0.000 0.524 666 V N -4.164 115.889 119.914 0.232 0.000 3.147 666 V HA 0.439 4.554 4.120 -0.008 0.000 0.306 666 V C -0.650 175.519 176.094 0.125 0.000 1.209 666 V CA -1.336 61.045 62.300 0.136 0.000 1.023 666 V CB 1.461 33.410 31.823 0.211 0.000 1.059 666 V HN -0.010 nan 8.190 nan 0.000 0.435 667 H N 2.705 121.910 119.070 0.225 0.000 2.897 667 H HA 0.301 4.852 4.556 -0.008 0.000 0.347 667 H C -2.294 173.159 175.328 0.209 0.000 1.068 667 H CA -0.748 55.403 56.048 0.172 0.000 1.426 667 H CB 0.990 30.821 29.762 0.115 0.000 1.410 667 H HN 0.605 nan 8.280 nan 0.000 0.597 668 P HA 0.125 nan 4.420 nan 0.000 0.284 668 P C 0.221 177.569 177.300 0.080 0.000 1.343 668 P CA -0.280 62.892 63.100 0.120 0.000 0.826 668 P CB 0.395 32.094 31.700 -0.001 0.000 0.956 669 L N 2.624 123.915 121.223 0.112 0.000 2.503 669 L HA -0.058 4.277 4.340 -0.008 0.000 0.287 669 L C 2.130 179.017 176.870 0.028 0.000 1.252 669 L CA 0.254 55.131 54.840 0.062 0.000 0.835 669 L CB -0.383 41.698 42.059 0.037 0.000 1.099 669 L HN 0.367 nan 8.230 nan 0.000 0.516 670 T N 0.224 114.788 114.554 0.015 0.000 2.635 670 T HA -0.206 4.139 4.350 -0.008 0.000 0.267 670 T C 1.559 176.199 174.700 -0.100 0.000 1.040 670 T CA 1.883 63.974 62.100 -0.014 0.000 1.156 670 T CB -0.175 68.686 68.868 -0.011 0.000 0.863 670 T HN 0.584 nan 8.240 nan 0.000 0.430 671 E N 1.173 121.302 120.200 -0.118 0.000 2.110 671 E HA -0.100 4.245 4.350 -0.008 0.000 0.193 671 E C 2.244 178.674 176.600 -0.284 0.000 0.988 671 E CA 0.995 57.223 56.400 -0.286 0.000 0.804 671 E CB -0.246 29.451 29.700 -0.006 0.000 0.745 671 E HN 0.596 nan 8.360 nan 0.000 0.458 672 E N 0.205 120.354 120.200 -0.086 0.000 2.106 672 E HA -0.146 4.199 4.350 -0.008 0.000 0.192 672 E C 2.035 178.606 176.600 -0.047 0.000 0.984 672 E CA 0.939 57.322 56.400 -0.029 0.000 0.806 672 E CB -0.130 29.605 29.700 0.057 0.000 0.750 672 E HN 0.303 nan 8.360 nan 0.000 0.458 673 A N 0.977 123.771 122.820 -0.044 0.000 1.898 673 A HA -0.141 4.174 4.320 -0.008 0.000 0.216 673 A C 2.129 179.661 177.584 -0.088 0.000 1.181 673 A CA 0.916 52.955 52.037 0.003 0.000 0.620 673 A CB -0.464 18.562 19.000 0.043 0.000 0.819 673 A HN 0.121 nan 8.150 nan 0.000 0.442 674 I N -0.646 119.812 120.570 -0.186 0.000 2.142 674 I HA -0.260 3.905 4.170 -0.008 0.000 0.240 674 I C 2.563 178.534 176.117 -0.243 0.000 1.078 674 I CA 1.776 62.940 61.300 -0.227 0.000 1.343 674 I CB -0.441 37.234 38.000 -0.542 0.000 1.046 674 I HN 0.528 nan 8.210 nan 0.000 0.405 675 E N 1.158 121.157 120.200 -0.335 0.000 2.114 675 E HA -0.336 4.009 4.350 -0.008 0.000 0.199 675 E C 2.109 178.696 176.600 -0.021 0.000 1.008 675 E CA 1.934 58.266 56.400 -0.113 0.000 0.810 675 E CB -0.080 29.594 29.700 -0.043 0.000 0.739 675 E HN 0.496 nan 8.360 nan 0.000 0.456 676 E N -0.401 119.790 120.200 -0.014 0.000 2.216 676 E HA -0.146 4.199 4.350 -0.008 0.000 0.192 676 E C 2.111 178.738 176.600 0.045 0.000 0.988 676 E CA 0.603 57.033 56.400 0.049 0.000 0.834 676 E CB 0.007 29.771 29.700 0.107 0.000 0.772 676 E HN 0.361 nan 8.360 nan 0.000 0.479 677 M N 0.494 120.040 119.600 -0.091 0.000 2.175 677 M HA -0.118 4.357 4.480 -0.008 0.000 0.264 677 M C 2.010 178.253 176.300 -0.095 0.000 1.063 677 M CA 1.099 56.242 55.300 -0.262 0.000 1.119 677 M CB 0.019 32.335 32.600 -0.474 0.000 1.377 677 M HN 0.038 nan 8.290 nan 0.000 0.415 678 E N 0.326 120.521 120.200 -0.009 0.000 2.110 678 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 678 E C 2.028 178.656 176.600 0.047 0.000 0.988 678 E CA 1.169 57.605 56.400 0.061 0.000 0.804 678 E CB -0.158 29.620 29.700 0.130 0.000 0.745 678 E HN 0.537 nan 8.360 nan 0.000 0.458 679 R N 0.762 121.288 120.500 0.042 0.000 2.092 679 R HA -0.077 4.258 4.340 -0.008 0.000 0.231 679 R C 1.686 178.008 176.300 0.036 0.000 1.119 679 R CA 1.185 57.310 56.100 0.042 0.000 0.970 679 R CB -0.034 30.291 30.300 0.043 0.000 0.864 679 R HN 0.099 nan 8.270 nan 0.000 0.440 680 D N 0.024 120.450 120.400 0.044 0.000 2.378 680 D HA -0.009 4.626 4.640 -0.008 0.000 0.227 680 D C 0.610 176.923 176.300 0.021 0.000 1.012 680 D CA 0.965 54.992 54.000 0.045 0.000 0.905 680 D CB -0.079 40.779 40.800 0.098 0.000 0.895 680 D HN 0.391 nan 8.370 nan 0.000 0.532 681 G N 1.620 110.427 108.800 0.011 0.000 2.363 681 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.286 681 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.286 681 G C 0.108 174.995 174.900 -0.021 0.000 0.975 681 G CA -0.061 45.038 45.100 -0.001 0.000 1.309 681 G HN 0.287 nan 8.290 nan 0.000 0.491 682 L N -0.454 120.741 121.223 -0.047 0.000 2.439 682 L HA 0.386 4.721 4.340 -0.008 0.000 0.261 682 L C 1.659 178.479 176.870 -0.083 0.000 1.153 682 L CA -0.562 54.234 54.840 -0.073 0.000 0.808 682 L CB 0.748 42.730 42.059 -0.128 0.000 1.126 682 L HN 0.425 nan 8.230 nan 0.000 0.460 683 E N 0.334 120.484 120.200 -0.084 0.000 2.127 683 E HA 0.047 4.392 4.350 -0.008 0.000 0.191 683 E C 0.392 176.932 176.600 -0.101 0.000 0.964 683 E CA 0.354 56.708 56.400 -0.077 0.000 0.832 683 E CB 0.522 30.183 29.700 -0.064 0.000 0.790 683 E HN 0.339 nan 8.360 nan 0.000 0.465 684 R N 0.432 120.861 120.500 -0.119 0.000 2.628 684 R HA 0.602 4.937 4.340 -0.008 0.000 0.288 684 R C -1.882 174.293 176.300 -0.209 0.000 0.980 684 R CA -0.390 55.630 56.100 -0.133 0.000 0.891 684 R CB 1.862 32.123 30.300 -0.066 0.000 1.188 684 R HN -0.000 nan 8.270 nan 0.000 0.450 685 A N 5.686 128.300 122.820 -0.343 0.000 2.343 685 A HA 0.619 4.934 4.320 -0.008 0.000 0.316 685 A C -0.768 176.675 177.584 -0.234 0.000 1.104 685 A CA -0.840 50.871 52.037 -0.544 0.000 0.768 685 A CB 0.994 19.158 19.000 -1.393 0.000 1.213 685 A HN 0.702 nan 8.150 nan 0.000 0.456 686 I N 2.315 122.861 120.570 -0.039 0.000 2.411 686 I HA 0.429 4.594 4.170 -0.008 0.000 0.284 686 I C 0.551 176.865 176.117 0.329 0.000 1.012 686 I CA -0.498 60.917 61.300 0.191 0.000 1.119 686 I CB 1.888 39.961 38.000 0.122 0.000 1.261 686 I HN 0.715 nan 8.210 nan 0.000 0.448 687 A N 7.542 130.688 122.820 0.543 0.000 2.376 687 A HA 0.316 4.632 4.320 -0.008 0.000 0.298 687 A C -0.653 177.149 177.584 0.363 0.000 1.271 687 A CA -0.009 52.349 52.037 0.535 0.000 0.926 687 A CB -0.222 19.129 19.000 0.585 0.000 1.141 687 A HN 0.739 nan 8.150 nan 0.000 0.539 688 F N 3.904 123.941 119.950 0.144 0.000 2.308 688 F HA 0.290 4.814 4.527 -0.005 0.000 0.370 688 F C 0.761 176.647 175.800 0.143 0.000 1.100 688 F CA -0.693 57.348 58.000 0.068 0.000 1.108 688 F CB 0.825 39.823 39.000 -0.004 0.000 1.293 688 F HN 0.524 nan 8.300 nan 0.000 0.478 689 T N 3.973 118.777 114.554 0.417 0.000 2.930 689 T HA 0.015 4.360 4.350 -0.008 0.000 0.306 689 T C 0.848 175.624 174.700 0.128 0.000 1.045 689 T CA -0.248 62.016 62.100 0.273 0.000 1.134 689 T CB 1.042 70.135 68.868 0.375 0.000 0.961 689 T HN 0.686 nan 8.240 nan 0.000 0.545 690 Q N 2.833 122.599 119.800 -0.056 0.000 2.319 690 Q HA 0.107 4.442 4.340 -0.008 0.000 0.202 690 Q C -0.769 175.120 176.000 -0.184 0.000 0.896 690 Q CA 0.333 56.056 55.803 -0.134 0.000 0.942 690 Q CB 0.252 28.819 28.738 -0.286 0.000 1.083 690 Q HN 0.736 nan 8.270 nan 0.000 0.510 691 Y N 0.455 120.732 120.300 -0.038 0.000 2.367 691 Y HA 0.207 4.751 4.550 -0.009 0.000 0.342 691 Y C -1.417 174.268 175.900 -0.358 0.000 0.979 691 Y CA -2.329 55.687 58.100 -0.140 0.000 1.161 691 Y CB 0.988 39.424 38.460 -0.040 0.000 1.155 691 Y HN -0.020 nan 8.280 nan 0.000 0.503 692 P HA -0.124 nan 4.420 nan 0.000 0.217 692 P C -0.503 176.580 177.300 -0.363 0.000 1.150 692 P CA 1.330 63.781 63.100 -1.081 0.000 0.832 692 P CB 0.341 31.520 31.700 -0.868 0.000 0.787 693 Q N -1.489 118.274 119.800 -0.063 0.000 2.282 693 Q HA 0.340 4.675 4.340 -0.008 0.000 0.260 693 Q C -0.881 175.260 176.000 0.235 0.000 0.964 693 Q CA -0.640 55.219 55.803 0.094 0.000 0.880 693 Q CB 0.751 29.518 28.738 0.048 0.000 1.286 693 Q HN 0.118 nan 8.270 nan 0.000 0.445 694 Y N 1.172 121.548 120.300 0.127 0.000 2.335 694 Y HA 0.407 4.952 4.550 -0.008 0.000 0.331 694 Y C -0.283 175.692 175.900 0.126 0.000 1.094 694 Y CA 0.281 58.444 58.100 0.104 0.000 1.253 694 Y CB 0.857 39.362 38.460 0.076 0.000 1.203 694 Y HN 0.604 nan 8.280 nan 0.000 0.508 695 S N 4.136 119.632 115.700 -0.340 0.000 2.541 695 S HA 0.276 4.741 4.470 -0.008 0.000 0.280 695 S C 0.114 174.412 174.600 -0.502 0.000 1.112 695 S CA -0.908 57.142 58.200 -0.250 0.000 0.925 695 S CB 0.792 63.727 63.200 -0.442 0.000 1.067 695 S HN 0.967 nan 8.310 nan 0.000 0.479 696 C N 2.522 121.718 119.300 -0.173 0.000 2.432 696 C HA 0.013 4.468 4.460 -0.008 0.000 0.282 696 C C 2.714 177.578 174.990 -0.210 0.000 1.388 696 C CA 1.097 60.038 59.018 -0.129 0.000 1.777 696 C CB -1.647 26.104 27.740 0.017 0.000 1.882 696 C HN 0.935 nan 8.230 nan 0.000 0.520 697 S N 0.573 116.118 115.700 -0.257 0.000 2.496 697 S HA -0.069 4.396 4.470 -0.008 0.000 0.224 697 S C 1.342 175.764 174.600 -0.296 0.000 0.996 697 S CA 1.420 59.477 58.200 -0.239 0.000 0.927 697 S CB -0.541 62.514 63.200 -0.241 0.000 0.774 697 S HN 0.782 nan 8.310 nan 0.000 0.524 698 T N -0.958 113.307 114.554 -0.481 0.000 3.556 698 T HA 0.139 4.484 4.350 -0.008 0.000 0.204 698 T C 1.808 176.186 174.700 -0.538 0.000 0.896 698 T CA 0.866 62.557 62.100 -0.681 0.000 1.380 698 T CB -1.204 66.823 68.868 -1.401 0.000 1.584 698 T HN 0.119 nan 8.240 nan 0.000 0.411 699 T N 1.709 115.871 114.554 -0.654 0.000 2.720 699 T HA 0.028 4.373 4.350 -0.008 0.000 0.268 699 T C 2.185 176.695 174.700 -0.316 0.000 1.037 699 T CA 1.689 63.576 62.100 -0.354 0.000 1.144 699 T CB -1.233 67.372 68.868 -0.438 0.000 0.864 699 T HN 0.631 nan 8.240 nan 0.000 0.444 700 G N 0.580 109.078 108.800 -0.504 0.000 2.476 700 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.218 700 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.218 700 G C 1.867 176.727 174.900 -0.066 0.000 1.164 700 G CA 1.390 46.385 45.100 -0.176 0.000 0.768 700 G HN 0.542 nan 8.290 nan 0.000 0.560 701 S N -0.012 115.626 115.700 -0.103 0.000 2.368 701 S HA -0.088 4.377 4.470 -0.008 0.000 0.224 701 S C 2.663 177.252 174.600 -0.018 0.000 1.029 701 S CA 1.841 60.014 58.200 -0.043 0.000 0.988 701 S CB -0.405 62.765 63.200 -0.050 0.000 0.838 701 S HN 0.300 nan 8.310 nan 0.000 0.462 702 S N 1.437 117.126 115.700 -0.019 0.000 2.356 702 S HA 0.043 4.508 4.470 -0.008 0.000 0.223 702 S C 1.787 176.424 174.600 0.061 0.000 1.032 702 S CA 1.434 59.651 58.200 0.029 0.000 1.005 702 S CB -0.502 62.752 63.200 0.091 0.000 0.867 702 S HN 0.485 nan 8.310 nan 0.000 0.449 703 L N 1.428 122.695 121.223 0.074 0.000 2.093 703 L HA -0.107 4.228 4.340 -0.008 0.000 0.208 703 L C 2.050 179.016 176.870 0.160 0.000 1.085 703 L CA 0.868 55.790 54.840 0.137 0.000 0.755 703 L CB -0.640 41.475 42.059 0.093 0.000 0.904 703 L HN 0.235 nan 8.230 nan 0.000 0.435 704 N N 0.237 119.003 118.700 0.109 0.000 2.244 704 N HA -0.118 4.618 4.740 -0.008 0.000 0.183 704 N C 1.838 177.409 175.510 0.101 0.000 1.016 704 N CA 1.288 54.411 53.050 0.122 0.000 0.866 704 N CB -0.208 38.332 38.487 0.088 0.000 0.980 704 N HN 0.294 nan 8.380 nan 0.000 0.430 705 A N 0.704 123.555 122.820 0.052 0.000 1.933 705 A HA -0.058 4.257 4.320 -0.008 0.000 0.218 705 A C 2.225 179.800 177.584 -0.015 0.000 1.175 705 A CA 0.844 52.893 52.037 0.021 0.000 0.628 705 A CB -0.574 18.429 19.000 0.006 0.000 0.814 705 A HN 0.222 nan 8.150 nan 0.000 0.444 706 I N -1.910 118.633 120.570 -0.045 0.000 2.142 706 I HA -0.271 3.894 4.170 -0.008 0.000 0.240 706 I C 2.507 178.470 176.117 -0.256 0.000 1.078 706 I CA 1.932 63.125 61.300 -0.179 0.000 1.343 706 I CB -0.516 37.316 38.000 -0.280 0.000 1.046 706 I HN 0.554 nan 8.210 nan 0.000 0.405 707 Y N 2.075 122.132 120.300 -0.404 0.000 2.165 707 Y HA -0.241 4.304 4.550 -0.009 0.000 0.286 707 Y C 2.662 178.429 175.900 -0.221 0.000 1.155 707 Y CA 1.531 59.319 58.100 -0.520 0.000 1.164 707 Y CB -0.363 37.875 38.460 -0.371 0.000 0.978 707 Y HN -0.042 nan 8.280 nan 0.000 0.513 708 R N -1.253 119.094 120.500 -0.256 0.000 2.152 708 R HA -0.213 4.122 4.340 -0.008 0.000 0.232 708 R C 1.999 178.149 176.300 -0.251 0.000 1.117 708 R CA 1.544 57.487 56.100 -0.263 0.000 0.981 708 R CB -0.707 29.564 30.300 -0.049 0.000 0.870 708 R HN 0.494 nan 8.270 nan 0.000 0.451 709 Y N 0.375 120.493 120.300 -0.303 0.000 2.062 709 Y HA -0.291 4.253 4.550 -0.009 0.000 0.272 709 Y C 1.788 177.502 175.900 -0.310 0.000 1.117 709 Y CA 1.495 59.412 58.100 -0.306 0.000 1.095 709 Y CB -0.824 37.400 38.460 -0.395 0.000 0.985 709 Y HN -0.046 nan 8.280 nan 0.000 0.479 710 Y N 0.542 120.670 120.300 -0.288 0.000 2.283 710 Y HA -0.312 4.234 4.550 -0.007 0.000 0.285 710 Y C 2.667 178.351 175.900 -0.360 0.000 1.176 710 Y CA 1.737 59.657 58.100 -0.299 0.000 1.229 710 Y CB -0.478 37.906 38.460 -0.127 0.000 0.975 710 Y HN 0.349 nan 8.280 nan 0.000 0.537 711 N N -0.206 118.293 118.700 -0.336 0.000 2.395 711 N HA -0.154 4.581 4.740 -0.008 0.000 0.175 711 N C 1.822 177.178 175.510 -0.257 0.000 1.029 711 N CA 0.607 53.457 53.050 -0.335 0.000 0.897 711 N CB -0.024 38.110 38.487 -0.588 0.000 0.991 711 N HN 0.391 nan 8.380 nan 0.000 0.441 712 Q N 0.690 120.314 119.800 -0.294 0.000 2.187 712 Q HA 0.020 4.355 4.340 -0.008 0.000 0.199 712 Q C 1.787 177.641 176.000 -0.244 0.000 0.957 712 Q CA 0.625 56.293 55.803 -0.225 0.000 0.857 712 Q CB 0.333 28.951 28.738 -0.200 0.000 0.929 712 Q HN 0.187 nan 8.270 nan 0.000 0.453 713 V N -0.482 119.209 119.914 -0.372 0.000 2.591 713 V HA -0.040 4.075 4.120 -0.008 0.000 0.249 713 V C 1.460 177.447 176.094 -0.179 0.000 1.053 713 V CA 1.473 63.570 62.300 -0.338 0.000 1.068 713 V CB -0.186 31.300 31.823 -0.562 0.000 0.689 713 V HN 0.617 nan 8.190 nan 0.000 0.462 714 G N 1.198 109.910 108.800 -0.147 0.000 2.131 714 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.223 714 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.223 714 G C 0.178 175.064 174.900 -0.024 0.000 0.990 714 G CA 0.186 45.243 45.100 -0.073 0.000 0.671 714 G HN 0.757 nan 8.290 nan 0.000 0.521 715 R N -1.463 119.043 120.500 0.009 0.000 2.774 715 R HA 0.800 5.135 4.340 -0.008 0.000 0.272 715 R C -0.828 175.558 176.300 0.144 0.000 1.000 715 R CA -1.270 54.870 56.100 0.068 0.000 0.906 715 R CB 1.036 31.379 30.300 0.073 0.000 1.227 715 R HN -0.029 nan 8.270 nan 0.000 0.468 716 K N 1.284 121.742 120.400 0.096 0.000 2.154 716 K HA 0.348 4.663 4.320 -0.008 0.000 0.264 716 K C -2.340 174.283 176.600 0.038 0.000 1.008 716 K CA -1.866 54.443 56.287 0.038 0.000 0.937 716 K CB 0.358 32.861 32.500 0.006 0.000 1.002 716 K HN 0.397 nan 8.250 nan 0.000 0.469 717 P HA 0.003 nan 4.420 nan 0.000 0.269 717 P C 0.024 177.371 177.300 0.078 0.000 1.215 717 P CA -0.003 63.024 63.100 -0.123 0.000 0.780 717 P CB 0.531 32.051 31.700 -0.300 0.000 0.898 718 T N -1.808 112.848 114.554 0.171 0.000 3.174 718 T HA 0.434 4.779 4.350 -0.008 0.000 0.269 718 T C 0.344 175.069 174.700 0.043 0.000 1.017 718 T CA -0.222 61.935 62.100 0.094 0.000 0.899 718 T CB -0.689 68.243 68.868 0.107 0.000 1.077 718 T HN 0.424 nan 8.240 nan 0.000 0.552 719 M N -0.896 118.721 119.600 0.028 0.000 2.569 719 M HA 0.670 5.145 4.480 -0.008 0.000 0.279 719 M C -1.946 174.299 176.300 -0.091 0.000 1.253 719 M CA -1.100 54.158 55.300 -0.071 0.000 0.867 719 M CB 1.872 34.371 32.600 -0.168 0.000 1.727 719 M HN -0.342 nan 8.290 nan 0.000 0.467 720 K N 1.695 122.029 120.400 -0.109 0.000 2.338 720 K HA 0.334 4.649 4.320 -0.008 0.000 0.290 720 K C -1.698 174.864 176.600 -0.063 0.000 1.069 720 K CA 0.409 56.659 56.287 -0.062 0.000 0.941 720 K CB 0.371 32.845 32.500 -0.044 0.000 1.023 720 K HN 0.455 nan 8.250 nan 0.000 0.477 721 W N 1.723 122.996 121.300 -0.044 0.000 2.381 721 W HA 0.332 4.986 4.660 -0.009 0.000 0.329 721 W C 0.528 177.146 176.519 0.166 0.000 1.157 721 W CA 0.039 57.425 57.345 0.068 0.000 1.240 721 W CB 1.385 30.849 29.460 0.006 0.000 1.199 721 W HN 0.640 nan 8.180 nan 0.000 0.579 722 S N 0.723 116.819 115.700 0.660 0.000 2.656 722 S HA 0.821 5.286 4.470 -0.008 0.000 0.273 722 S C -1.010 173.968 174.600 0.629 0.000 1.168 722 S CA -0.859 57.712 58.200 0.618 0.000 0.817 722 S CB 2.027 65.530 63.200 0.504 0.000 1.146 722 S HN 0.455 nan 8.310 nan 0.000 0.475 723 T N 0.177 114.945 114.554 0.357 0.000 2.932 723 T HA 0.579 4.924 4.350 -0.008 0.000 0.318 723 T C -1.820 172.787 174.700 -0.155 0.000 1.265 723 T CA -0.666 61.463 62.100 0.050 0.000 1.036 723 T CB 0.951 69.664 68.868 -0.258 0.000 1.209 723 T HN 0.670 nan 8.240 nan 0.000 0.484 724 I N 5.057 125.515 120.570 -0.187 0.000 2.412 724 I HA 0.275 4.440 4.170 -0.008 0.000 0.279 724 I C 0.981 177.210 176.117 0.186 0.000 1.063 724 I CA -0.569 60.649 61.300 -0.137 0.000 1.193 724 I CB 1.094 38.867 38.000 -0.379 0.000 1.370 724 I HN 0.729 nan 8.210 nan 0.000 0.479 725 D N 6.434 126.941 120.400 0.178 0.000 2.355 725 D HA -0.027 4.609 4.640 -0.008 0.000 0.218 725 D C 0.547 177.096 176.300 0.415 0.000 1.004 725 D CA 0.136 54.301 54.000 0.275 0.000 0.880 725 D CB 0.591 41.502 40.800 0.184 0.000 0.911 725 D HN 0.557 nan 8.370 nan 0.000 0.528 726 R N -0.855 119.910 120.500 0.440 0.000 2.739 726 R HA 0.308 4.643 4.340 -0.008 0.000 0.266 726 R C -1.797 174.838 176.300 0.558 0.000 1.044 726 R CA -1.022 55.336 56.100 0.430 0.000 0.885 726 R CB 0.171 30.651 30.300 0.299 0.000 1.260 726 R HN 0.134 nan 8.270 nan 0.000 0.477 727 W N 1.157 122.580 121.300 0.205 0.000 0.969 727 W HA 0.260 4.915 4.660 -0.007 0.000 0.317 727 W C -2.646 173.999 176.519 0.211 0.000 0.875 727 W CA -1.695 55.770 57.345 0.200 0.000 1.411 727 W CB -0.024 29.555 29.460 0.197 0.000 1.457 727 W HN 0.508 nan 8.180 nan 0.000 0.491 728 P HA -0.120 nan 4.420 nan 0.000 0.222 728 P C 1.165 178.551 177.300 0.142 0.000 1.147 728 P CA 2.135 65.280 63.100 0.075 0.000 0.790 728 P CB 0.082 31.811 31.700 0.049 0.000 0.780 729 T N -5.326 109.354 114.554 0.210 0.000 3.252 729 T HA 0.066 4.411 4.350 -0.008 0.000 0.286 729 T C 0.514 175.367 174.700 0.255 0.000 1.013 729 T CA -0.555 61.659 62.100 0.191 0.000 0.914 729 T CB -1.181 67.758 68.868 0.118 0.000 1.131 729 T HN 0.108 nan 8.240 nan 0.000 0.529 730 H N 3.113 122.360 119.070 0.295 0.000 3.070 730 H HA -0.030 4.520 4.556 -0.009 0.000 0.313 730 H C 1.798 177.258 175.328 0.221 0.000 0.997 730 H CA 0.745 56.968 56.048 0.292 0.000 1.438 730 H CB 0.685 30.652 29.762 0.341 0.000 1.455 730 H HN 0.555 nan 8.280 nan 0.000 0.575 731 H N 5.048 123.921 119.070 -0.329 0.000 2.431 731 H HA -0.161 4.390 4.556 -0.008 0.000 0.297 731 H C 1.477 176.775 175.328 -0.050 0.000 1.115 731 H CA 1.461 57.409 56.048 -0.167 0.000 1.277 731 H CB -0.161 29.486 29.762 -0.192 0.000 1.372 731 H HN 0.599 nan 8.280 nan 0.000 0.516 732 L N -0.003 120.867 121.223 -0.588 0.000 2.341 732 L HA -0.023 4.312 4.340 -0.008 0.000 0.214 732 L C 2.677 179.588 176.870 0.068 0.000 1.115 732 L CA 0.277 54.985 54.840 -0.220 0.000 0.820 732 L CB -0.156 41.783 42.059 -0.201 0.000 0.944 732 L HN 0.179 nan 8.230 nan 0.000 0.452 733 L N 0.011 121.383 121.223 0.249 0.000 2.044 733 L HA -0.128 4.207 4.340 -0.008 0.000 0.205 733 L C 2.344 179.296 176.870 0.136 0.000 1.075 733 L CA 1.680 56.678 54.840 0.263 0.000 0.747 733 L CB -0.312 42.046 42.059 0.498 0.000 0.903 733 L HN 0.017 nan 8.230 nan 0.000 0.435 734 I N -0.059 120.636 120.570 0.207 0.000 2.264 734 I HA -0.305 3.860 4.170 -0.008 0.000 0.248 734 I C 2.577 178.772 176.117 0.131 0.000 1.111 734 I CA 1.533 62.963 61.300 0.217 0.000 1.382 734 I CB -1.391 36.695 38.000 0.143 0.000 1.060 734 I HN 0.571 nan 8.210 nan 0.000 0.418 735 Q N -0.010 119.825 119.800 0.058 0.000 2.124 735 Q HA -0.195 4.140 4.340 -0.008 0.000 0.202 735 Q C 2.563 178.556 176.000 -0.011 0.000 0.977 735 Q CA 1.859 57.678 55.803 0.027 0.000 0.850 735 Q CB 0.076 28.820 28.738 0.011 0.000 0.901 735 Q HN 0.512 nan 8.270 nan 0.000 0.429 736 C N -0.306 118.938 119.300 -0.094 0.000 2.440 736 C HA -0.069 4.386 4.460 -0.008 0.000 0.278 736 C C 2.222 177.009 174.990 -0.338 0.000 1.295 736 C CA 0.373 59.228 59.018 -0.272 0.000 1.738 736 C CB -1.133 26.359 27.740 -0.414 0.000 1.987 736 C HN 0.554 nan 8.230 nan 0.000 0.492 737 F N 1.481 121.359 119.950 -0.119 0.000 2.113 737 F HA -0.121 4.400 4.527 -0.009 0.000 0.297 737 F C 2.612 178.412 175.800 -0.000 0.000 1.103 737 F CA 1.238 59.198 58.000 -0.067 0.000 1.248 737 F CB -0.533 38.474 39.000 0.012 0.000 0.999 737 F HN 0.151 nan 8.300 nan 0.000 0.475 738 A N 0.069 123.009 122.820 0.198 0.000 1.908 738 A HA -0.228 4.087 4.320 -0.008 0.000 0.218 738 A C 1.826 179.468 177.584 0.098 0.000 1.181 738 A CA 2.216 54.325 52.037 0.119 0.000 0.627 738 A CB -0.843 18.199 19.000 0.070 0.000 0.818 738 A HN 0.275 nan 8.150 nan 0.000 0.445 739 D N -0.966 119.486 120.400 0.086 0.000 2.097 739 D HA -0.126 4.509 4.640 -0.008 0.000 0.195 739 D C 1.761 178.171 176.300 0.183 0.000 0.989 739 D CA 1.414 55.478 54.000 0.106 0.000 0.827 739 D CB -0.587 40.273 40.800 0.099 0.000 0.966 739 D HN 0.726 nan 8.370 nan 0.000 0.456 740 H N -0.287 118.795 119.070 0.021 0.000 2.423 740 H HA 0.011 4.563 4.556 -0.008 0.000 0.297 740 H C 2.240 177.590 175.328 0.036 0.000 1.075 740 H CA 0.335 56.395 56.048 0.020 0.000 1.342 740 H CB 0.295 30.068 29.762 0.018 0.000 1.395 740 H HN 0.136 nan 8.280 nan 0.000 0.530 741 I N 0.680 121.356 120.570 0.177 0.000 2.202 741 I HA -0.262 3.904 4.170 -0.008 0.000 0.242 741 I C 2.218 178.368 176.117 0.055 0.000 1.091 741 I CA 0.860 62.213 61.300 0.088 0.000 1.368 741 I CB -0.097 37.934 38.000 0.053 0.000 1.058 741 I HN 0.204 nan 8.210 nan 0.000 0.410 742 L N 0.676 121.928 121.223 0.048 0.000 2.046 742 L HA -0.250 4.085 4.340 -0.008 0.000 0.208 742 L C 2.639 179.502 176.870 -0.011 0.000 1.077 742 L CA 1.458 56.309 54.840 0.017 0.000 0.747 742 L CB -0.608 41.461 42.059 0.017 0.000 0.896 742 L HN 0.246 nan 8.230 nan 0.000 0.432 743 K N 0.253 120.645 120.400 -0.013 0.000 2.103 743 K HA -0.261 4.054 4.320 -0.008 0.000 0.207 743 K C 2.010 178.512 176.600 -0.163 0.000 1.048 743 K CA 1.763 57.996 56.287 -0.090 0.000 0.930 743 K CB 0.112 32.576 32.500 -0.060 0.000 0.716 743 K HN 0.091 nan 8.250 nan 0.000 0.444 744 E N 0.680 120.879 120.200 -0.002 0.000 2.170 744 E HA -0.004 4.341 4.350 -0.008 0.000 0.191 744 E C 1.888 178.606 176.600 0.196 0.000 0.981 744 E CA 0.483 56.961 56.400 0.129 0.000 0.830 744 E CB -0.037 29.766 29.700 0.172 0.000 0.775 744 E HN 0.288 nan 8.360 nan 0.000 0.470 745 L N 0.726 122.038 121.223 0.149 0.000 2.079 745 L HA -0.209 4.127 4.340 -0.008 0.000 0.210 745 L C 1.426 178.408 176.870 0.186 0.000 1.081 745 L CA 1.338 56.294 54.840 0.194 0.000 0.752 745 L CB -0.255 41.824 42.059 0.033 0.000 0.896 745 L HN 0.145 nan 8.230 nan 0.000 0.433 746 D N -1.350 119.047 120.400 -0.005 0.000 2.309 746 D HA -0.157 4.478 4.640 -0.008 0.000 0.212 746 D C 1.859 178.118 176.300 -0.068 0.000 0.968 746 D CA 0.913 54.868 54.000 -0.075 0.000 0.882 746 D CB -0.089 40.598 40.800 -0.188 0.000 0.918 746 D HN 0.356 nan 8.370 nan 0.000 0.503 747 H N -1.189 117.922 119.070 0.069 0.000 2.547 747 H HA 0.094 4.645 4.556 -0.008 0.000 0.266 747 H C 0.250 175.502 175.328 -0.127 0.000 0.988 747 H CA 0.089 56.104 56.048 -0.055 0.000 1.147 747 H CB -0.165 29.512 29.762 -0.141 0.000 1.365 747 H HN 0.127 nan 8.280 nan 0.000 0.589 748 F N 0.933 120.925 119.950 0.070 0.000 2.378 748 F HA 0.315 4.837 4.527 -0.008 0.000 0.325 748 F C -1.607 174.207 175.800 0.023 0.000 1.097 748 F CA -2.605 55.417 58.000 0.038 0.000 1.079 748 F CB 0.474 39.484 39.000 0.016 0.000 1.240 748 F HN -0.149 nan 8.300 nan 0.000 0.519 749 P HA -0.045 nan 4.420 nan 0.000 0.265 749 P C 0.676 178.041 177.300 0.108 0.000 1.193 749 P CA -0.017 63.154 63.100 0.119 0.000 0.765 749 P CB 0.537 32.296 31.700 0.097 0.000 0.823 750 L N 4.456 125.721 121.223 0.070 0.000 2.081 750 L HA -0.220 4.115 4.340 -0.008 0.000 0.212 750 L C 1.695 178.587 176.870 0.038 0.000 1.080 750 L CA 1.964 56.834 54.840 0.049 0.000 0.754 750 L CB -0.978 41.100 42.059 0.033 0.000 0.893 750 L HN 0.421 nan 8.230 nan 0.000 0.433 751 E N -1.377 118.846 120.200 0.037 0.000 2.502 751 E HA -0.110 4.235 4.350 -0.008 0.000 0.194 751 E C 0.945 177.559 176.600 0.023 0.000 1.062 751 E CA 0.409 56.825 56.400 0.025 0.000 0.867 751 E CB -0.150 29.564 29.700 0.023 0.000 0.888 751 E HN 0.479 nan 8.360 nan 0.000 0.510 752 K N 0.652 121.073 120.400 0.035 0.000 2.438 752 K HA 0.177 4.492 4.320 -0.008 0.000 0.206 752 K C 1.742 178.325 176.600 -0.029 0.000 1.081 752 K CA -0.173 56.125 56.287 0.018 0.000 1.053 752 K CB 0.574 33.110 32.500 0.060 0.000 0.908 752 K HN 0.058 nan 8.250 nan 0.000 0.556 753 R N 1.706 122.199 120.500 -0.012 0.000 2.103 753 R HA -0.147 4.188 4.340 -0.008 0.000 0.242 753 R C 1.814 178.055 176.300 -0.100 0.000 1.142 753 R CA 2.404 58.469 56.100 -0.059 0.000 0.960 753 R CB -0.045 30.252 30.300 -0.005 0.000 0.858 753 R HN 0.153 nan 8.270 nan 0.000 0.439 754 S N -0.946 114.720 115.700 -0.057 0.000 2.522 754 S HA -0.042 4.423 4.470 -0.008 0.000 0.227 754 S C 1.449 176.013 174.600 -0.061 0.000 0.986 754 S CA 0.842 59.013 58.200 -0.048 0.000 0.929 754 S CB 0.359 63.547 63.200 -0.021 0.000 0.769 754 S HN 0.343 nan 8.310 nan 0.000 0.529 755 E N 0.826 120.978 120.200 -0.080 0.000 2.452 755 E HA 0.261 4.606 4.350 -0.008 0.000 0.197 755 E C -0.184 176.339 176.600 -0.129 0.000 1.022 755 E CA -0.159 56.194 56.400 -0.079 0.000 0.890 755 E CB 0.371 30.038 29.700 -0.055 0.000 0.918 755 E HN 0.353 nan 8.360 nan 0.000 0.496 756 V N 1.495 121.276 119.914 -0.222 0.000 2.599 756 V HA -0.020 4.095 4.120 -0.008 0.000 0.300 756 V C 0.185 176.149 176.094 -0.217 0.000 1.034 756 V CA -0.034 62.057 62.300 -0.348 0.000 1.115 756 V CB 1.096 32.512 31.823 -0.679 0.000 0.934 756 V HN -0.088 nan 8.190 nan 0.000 0.485 757 V N 7.226 127.034 119.914 -0.176 0.000 2.406 757 V HA 0.325 4.440 4.120 -0.008 0.000 0.272 757 V C 0.241 176.266 176.094 -0.116 0.000 1.043 757 V CA -0.298 61.940 62.300 -0.103 0.000 0.915 757 V CB 1.216 32.995 31.823 -0.074 0.000 0.988 757 V HN 0.614 nan 8.190 nan 0.000 0.466 758 I N 6.042 126.562 120.570 -0.083 0.000 2.337 758 I HA 0.200 4.365 4.170 -0.008 0.000 0.291 758 I C -0.410 175.611 176.117 -0.161 0.000 1.046 758 I CA -0.267 60.926 61.300 -0.178 0.000 1.324 758 I CB 1.043 38.916 38.000 -0.212 0.000 1.409 758 I HN 0.362 nan 8.210 nan 0.000 0.494 759 L N 8.619 129.709 121.223 -0.222 0.000 2.283 759 L HA 0.422 4.757 4.340 -0.008 0.000 0.281 759 L C -0.623 176.110 176.870 -0.228 0.000 1.033 759 L CA -0.170 54.589 54.840 -0.134 0.000 0.848 759 L CB 0.256 42.266 42.059 -0.082 0.000 1.226 759 L HN 0.224 nan 8.230 nan 0.000 0.429 760 F N 2.275 122.173 119.950 -0.087 0.000 2.504 760 F HA 0.327 4.849 4.527 -0.008 0.000 0.369 760 F C 1.024 176.692 175.800 -0.221 0.000 1.082 760 F CA 0.365 58.266 58.000 -0.166 0.000 1.216 760 F CB 1.122 39.994 39.000 -0.214 0.000 1.108 760 F HN 0.404 nan 8.300 nan 0.000 0.554 761 S N 2.997 118.664 115.700 -0.054 0.000 2.707 761 S HA 0.826 5.291 4.470 -0.008 0.000 0.312 761 S C -0.653 173.906 174.600 -0.068 0.000 1.116 761 S CA -0.475 57.662 58.200 -0.104 0.000 1.078 761 S CB 0.438 63.605 63.200 -0.056 0.000 0.997 761 S HN 0.800 nan 8.310 nan 0.000 0.477 762 A N 3.703 126.446 122.820 -0.128 0.000 2.354 762 A HA 0.735 5.050 4.320 -0.008 0.000 0.321 762 A C -0.960 176.808 177.584 0.308 0.000 1.125 762 A CA -0.708 51.390 52.037 0.102 0.000 0.799 762 A CB 0.374 19.401 19.000 0.045 0.000 1.293 762 A HN 0.934 nan 8.150 nan 0.000 0.452 763 H N 0.657 119.943 119.070 0.360 0.000 2.886 763 H HA 0.294 4.845 4.556 -0.008 0.000 0.329 763 H C 1.046 176.706 175.328 0.554 0.000 1.044 763 H CA 1.483 57.727 56.048 0.327 0.000 1.456 763 H CB 0.814 30.666 29.762 0.150 0.000 1.464 763 H HN 0.641 nan 8.280 nan 0.000 0.573 764 S N 2.443 118.504 115.700 0.602 0.000 2.606 764 S HA 0.358 4.823 4.470 -0.008 0.000 0.257 764 S C -0.226 174.678 174.600 0.506 0.000 1.327 764 S CA -0.613 57.939 58.200 0.588 0.000 0.984 764 S CB 0.280 63.828 63.200 0.579 0.000 0.941 764 S HN 0.464 nan 8.310 nan 0.000 0.576 765 L N 2.056 123.391 121.223 0.187 0.000 2.371 765 L HA 0.497 4.832 4.340 -0.008 0.000 0.262 765 L C -2.501 173.962 176.870 -0.678 0.000 1.006 765 L CA -2.528 52.158 54.840 -0.257 0.000 0.818 765 L CB 2.456 44.362 42.059 -0.255 0.000 1.354 765 L HN 0.484 nan 8.230 nan 0.000 0.415 766 P HA 0.139 nan 4.420 nan 0.000 0.271 766 P C 0.498 177.434 177.300 -0.607 0.000 1.216 766 P CA -0.431 61.845 63.100 -1.373 0.000 0.776 766 P CB 0.539 31.532 31.700 -1.177 0.000 0.881 767 M N 1.681 121.037 119.600 -0.406 0.000 2.267 767 M HA -0.133 4.343 4.480 -0.008 0.000 0.263 767 M C 1.740 177.919 176.300 -0.202 0.000 1.063 767 M CA 1.895 57.056 55.300 -0.232 0.000 1.090 767 M CB -1.846 30.673 32.600 -0.135 0.000 1.392 767 M HN 0.404 nan 8.290 nan 0.000 0.422 768 S N -0.710 114.856 115.700 -0.223 0.000 2.423 768 S HA -0.046 4.419 4.470 -0.008 0.000 0.231 768 S C 1.934 176.436 174.600 -0.165 0.000 1.014 768 S CA 1.044 59.146 58.200 -0.164 0.000 0.965 768 S CB -0.801 62.309 63.200 -0.150 0.000 0.785 768 S HN 0.293 nan 8.310 nan 0.000 0.495 769 V N 1.285 121.065 119.914 -0.223 0.000 2.446 769 V HA -0.026 4.089 4.120 -0.008 0.000 0.244 769 V C 2.606 178.612 176.094 -0.147 0.000 1.039 769 V CA 1.088 63.275 62.300 -0.189 0.000 1.045 769 V CB -0.590 31.084 31.823 -0.249 0.000 0.681 769 V HN 0.414 nan 8.190 nan 0.000 0.459 770 V N 0.920 120.732 119.914 -0.170 0.000 2.287 770 V HA -0.245 3.870 4.120 -0.008 0.000 0.248 770 V C 2.246 178.286 176.094 -0.090 0.000 1.053 770 V CA 2.161 64.385 62.300 -0.128 0.000 1.027 770 V CB -0.837 30.890 31.823 -0.160 0.000 0.646 770 V HN 0.564 nan 8.190 nan 0.000 0.447 771 N N 0.622 119.265 118.700 -0.095 0.000 2.519 771 N HA -0.141 4.594 4.740 -0.008 0.000 0.186 771 N C 1.745 177.223 175.510 -0.054 0.000 1.062 771 N CA 1.045 54.054 53.050 -0.068 0.000 0.910 771 N CB -0.339 38.108 38.487 -0.066 0.000 0.958 771 N HN 0.692 nan 8.380 nan 0.000 0.445 772 R N -0.745 119.721 120.500 -0.058 0.000 2.317 772 R HA 0.246 4.581 4.340 -0.008 0.000 0.208 772 R C 0.631 176.914 176.300 -0.029 0.000 0.914 772 R CA 0.708 56.782 56.100 -0.042 0.000 1.060 772 R CB 0.142 30.415 30.300 -0.046 0.000 1.015 772 R HN -0.035 nan 8.270 nan 0.000 0.498 773 G N 1.312 110.094 108.800 -0.029 0.000 2.151 773 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.156 773 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.156 773 G C -0.800 174.103 174.900 0.006 0.000 1.017 773 G CA -0.118 44.974 45.100 -0.013 0.000 0.686 773 G HN 0.492 nan 8.290 nan 0.000 0.503 774 D N 0.687 121.090 120.400 0.005 0.000 2.458 774 D HA 0.383 5.018 4.640 -0.008 0.000 0.243 774 D C 0.172 176.524 176.300 0.088 0.000 1.146 774 D CA -0.654 53.376 54.000 0.049 0.000 0.877 774 D CB 1.176 41.989 40.800 0.022 0.000 1.176 774 D HN 0.111 nan 8.370 nan 0.000 0.461 775 P HA -0.117 nan 4.420 nan 0.000 0.241 775 P C 0.943 178.353 177.300 0.184 0.000 1.191 775 P CA 0.468 63.644 63.100 0.127 0.000 0.771 775 P CB 0.054 31.811 31.700 0.096 0.000 0.929 776 Y N 3.139 123.489 120.300 0.085 0.000 2.053 776 Y HA -0.159 4.386 4.550 -0.009 0.000 0.277 776 Y C -0.680 175.290 175.900 0.116 0.000 1.159 776 Y CA 2.422 60.575 58.100 0.089 0.000 1.125 776 Y CB -1.961 36.525 38.460 0.044 0.000 0.969 776 Y HN 0.048 nan 8.280 nan 0.000 0.492 777 P HA -0.224 nan 4.420 nan 0.000 0.216 777 P C 1.516 178.851 177.300 0.058 0.000 1.150 777 P CA 2.160 65.274 63.100 0.022 0.000 0.843 777 P CB -0.180 31.490 31.700 -0.050 0.000 0.787 778 Q N 0.097 119.918 119.800 0.035 0.000 2.123 778 Q HA -0.172 4.164 4.340 -0.008 0.000 0.199 778 Q C 1.875 177.878 176.000 0.005 0.000 0.966 778 Q CA 1.614 57.435 55.803 0.029 0.000 0.845 778 Q CB -0.238 28.518 28.738 0.029 0.000 0.907 778 Q HN 0.369 nan 8.270 nan 0.000 0.439 779 E N -0.589 119.607 120.200 -0.006 0.000 2.076 779 E HA -0.084 4.261 4.350 -0.008 0.000 0.190 779 E C 2.144 178.696 176.600 -0.081 0.000 0.979 779 E CA 0.963 57.353 56.400 -0.016 0.000 0.807 779 E CB 0.210 29.929 29.700 0.032 0.000 0.761 779 E HN 0.112 nan 8.360 nan 0.000 0.454 780 V N 1.192 121.007 119.914 -0.165 0.000 2.343 780 V HA -0.261 3.855 4.120 -0.008 0.000 0.247 780 V C 2.264 178.249 176.094 -0.181 0.000 1.051 780 V CA 1.842 64.012 62.300 -0.217 0.000 1.036 780 V CB -0.413 31.225 31.823 -0.308 0.000 0.654 780 V HN 0.201 nan 8.190 nan 0.000 0.451 781 S N 0.021 115.665 115.700 -0.092 0.000 2.383 781 S HA -0.199 4.266 4.470 -0.008 0.000 0.229 781 S C 2.166 176.694 174.600 -0.120 0.000 1.030 781 S CA 1.446 59.594 58.200 -0.086 0.000 1.002 781 S CB -0.439 62.768 63.200 0.011 0.000 0.829 781 S HN 0.674 nan 8.310 nan 0.000 0.467 782 A N 1.137 123.906 122.820 -0.086 0.000 1.898 782 A HA -0.073 4.242 4.320 -0.008 0.000 0.216 782 A C 2.324 179.841 177.584 -0.112 0.000 1.181 782 A CA 1.871 53.866 52.037 -0.070 0.000 0.620 782 A CB -1.240 17.746 19.000 -0.023 0.000 0.819 782 A HN 0.466 nan 8.150 nan 0.000 0.442 783 T N -0.145 114.327 114.554 -0.136 0.000 2.708 783 T HA -0.137 4.209 4.350 -0.008 0.000 0.266 783 T C 1.881 176.390 174.700 -0.317 0.000 1.037 783 T CA 1.616 63.621 62.100 -0.159 0.000 1.146 783 T CB -0.495 68.274 68.868 -0.165 0.000 0.865 783 T HN 0.141 nan 8.240 nan 0.000 0.435 784 V N 1.359 120.984 119.914 -0.482 0.000 2.332 784 V HA -0.230 3.885 4.120 -0.008 0.000 0.248 784 V C 2.663 178.344 176.094 -0.688 0.000 1.055 784 V CA 1.915 63.691 62.300 -0.873 0.000 1.038 784 V CB -0.666 30.600 31.823 -0.928 0.000 0.651 784 V HN 0.377 nan 8.190 nan 0.000 0.450 785 Q N -0.206 119.362 119.800 -0.387 0.000 2.119 785 Q HA -0.161 4.174 4.340 -0.008 0.000 0.201 785 Q C 2.230 178.106 176.000 -0.207 0.000 0.972 785 Q CA 1.489 57.146 55.803 -0.244 0.000 0.847 785 Q CB -0.142 28.543 28.738 -0.088 0.000 0.903 785 Q HN 0.383 nan 8.270 nan 0.000 0.433 786 K N -0.590 119.711 120.400 -0.166 0.000 2.097 786 K HA -0.052 4.263 4.320 -0.008 0.000 0.205 786 K C 2.030 178.553 176.600 -0.128 0.000 1.050 786 K CA 1.036 57.261 56.287 -0.103 0.000 0.938 786 K CB -0.531 31.949 32.500 -0.033 0.000 0.718 786 K HN 0.149 nan 8.250 nan 0.000 0.442 787 V N 1.555 121.366 119.914 -0.171 0.000 2.307 787 V HA -0.243 3.872 4.120 -0.008 0.000 0.245 787 V C 2.427 178.415 176.094 -0.177 0.000 1.045 787 V CA 1.447 63.681 62.300 -0.110 0.000 1.024 787 V CB -0.378 31.398 31.823 -0.078 0.000 0.651 787 V HN 0.230 nan 8.190 nan 0.000 0.449 788 M N -0.535 118.868 119.600 -0.330 0.000 2.159 788 M HA -0.165 4.310 4.480 -0.008 0.000 0.263 788 M C 2.101 177.990 176.300 -0.685 0.000 1.063 788 M CA 1.496 56.533 55.300 -0.438 0.000 1.110 788 M CB -1.282 30.968 32.600 -0.583 0.000 1.374 788 M HN 0.438 nan 8.290 nan 0.000 0.411 789 E N -0.374 119.483 120.200 -0.572 0.000 2.077 789 E HA -0.221 4.124 4.350 -0.008 0.000 0.193 789 E C 2.147 178.551 176.600 -0.327 0.000 0.989 789 E CA 1.078 57.155 56.400 -0.538 0.000 0.800 789 E CB -0.066 29.514 29.700 -0.200 0.000 0.746 789 E HN 0.245 nan 8.360 nan 0.000 0.452 790 R N 0.667 121.047 120.500 -0.200 0.000 2.120 790 R HA -0.065 4.271 4.340 -0.008 0.000 0.234 790 R C 1.742 177.977 176.300 -0.108 0.000 1.123 790 R CA 0.973 57.010 56.100 -0.105 0.000 0.975 790 R CB -0.083 30.192 30.300 -0.043 0.000 0.866 790 R HN 0.147 nan 8.270 nan 0.000 0.446 791 L N 0.302 121.431 121.223 -0.156 0.000 2.591 791 L HA 0.171 4.506 4.340 -0.008 0.000 0.228 791 L C -0.017 176.770 176.870 -0.137 0.000 1.133 791 L CA 0.244 55.017 54.840 -0.111 0.000 0.880 791 L CB -0.193 41.819 42.059 -0.079 0.000 1.033 791 L HN 0.260 nan 8.230 nan 0.000 0.450 792 E N -1.022 119.031 120.200 -0.245 0.000 2.586 792 E HA -0.289 4.056 4.350 -0.008 0.000 0.259 792 E C -0.740 175.842 176.600 -0.030 0.000 1.107 792 E CA 0.354 56.656 56.400 -0.163 0.000 0.754 792 E CB -1.644 28.050 29.700 -0.010 0.000 1.335 792 E HN 0.472 nan 8.360 nan 0.000 0.411 793 Y N -3.723 116.599 120.300 0.036 0.000 3.168 793 Y HA -0.381 4.164 4.550 -0.008 0.000 0.207 793 Y C 1.997 177.935 175.900 0.063 0.000 1.280 793 Y CA 0.503 58.647 58.100 0.073 0.000 1.235 793 Y CB -2.901 35.611 38.460 0.087 0.000 1.370 793 Y HN 0.609 nan 8.280 nan 0.000 0.537 794 C N -2.785 116.581 119.300 0.109 0.000 2.435 794 C HA 0.051 4.507 4.460 -0.008 0.000 0.279 794 C C 1.130 176.164 174.990 0.073 0.000 1.321 794 C CA 0.733 59.795 59.018 0.075 0.000 1.752 794 C CB -0.805 26.951 27.740 0.027 0.000 1.959 794 C HN 0.652 nan 8.230 nan 0.000 0.500 795 N N 0.259 119.017 118.700 0.097 0.000 2.509 795 N HA 0.651 5.386 4.740 -0.008 0.000 0.280 795 N C -2.929 172.676 175.510 0.157 0.000 1.306 795 N CA -1.160 51.935 53.050 0.075 0.000 0.782 795 N CB 1.241 39.731 38.487 0.006 0.000 1.493 795 N HN 0.147 nan 8.380 nan 0.000 0.498 796 P HA 0.224 nan 4.420 nan 0.000 0.276 796 P C -1.557 175.838 177.300 0.159 0.000 1.244 796 P CA -0.012 63.139 63.100 0.085 0.000 0.801 796 P CB 0.563 32.257 31.700 -0.010 0.000 1.006 797 Y N -1.612 118.733 120.300 0.075 0.000 2.655 797 Y HA 0.844 5.389 4.550 -0.008 0.000 0.336 797 Y C -1.053 174.910 175.900 0.105 0.000 1.154 797 Y CA -1.431 56.739 58.100 0.116 0.000 1.055 797 Y CB 1.306 39.946 38.460 0.301 0.000 1.295 797 Y HN 0.259 nan 8.280 nan 0.000 0.465 798 R N 1.322 121.969 120.500 0.245 0.000 2.643 798 R HA 0.606 4.942 4.340 -0.008 0.000 0.269 798 R C -2.407 174.027 176.300 0.222 0.000 1.037 798 R CA -0.814 55.350 56.100 0.108 0.000 0.894 798 R CB 2.017 32.319 30.300 0.004 0.000 1.238 798 R HN 0.908 nan 8.270 nan 0.000 0.459 799 L N 4.748 126.028 121.223 0.095 0.000 2.265 799 L HA 0.695 5.030 4.340 -0.008 0.000 0.289 799 L C -0.854 175.843 176.870 -0.288 0.000 1.033 799 L CA -0.478 54.307 54.840 -0.092 0.000 0.814 799 L CB 1.236 43.187 42.059 -0.179 0.000 1.203 799 L HN 0.492 nan 8.230 nan 0.000 0.423 800 V N 1.626 121.305 119.914 -0.391 0.000 3.166 800 V HA 0.755 4.870 4.120 -0.008 0.000 0.317 800 V C -1.299 174.396 176.094 -0.666 0.000 1.136 800 V CA -0.863 61.213 62.300 -0.373 0.000 1.035 800 V CB 1.674 33.441 31.823 -0.092 0.000 1.110 800 V HN 0.783 nan 8.190 nan 0.000 0.450 801 W N 0.902 122.248 121.300 0.076 0.000 2.656 801 W HA 0.750 5.405 4.660 -0.009 0.000 0.327 801 W C -0.167 176.377 176.519 0.041 0.000 1.041 801 W CA -0.403 56.995 57.345 0.089 0.000 1.229 801 W CB 1.465 31.010 29.460 0.142 0.000 1.397 801 W HN 0.877 nan 8.180 nan 0.000 0.479 802 Q N 0.187 120.093 119.800 0.176 0.000 2.240 802 Q HA 0.675 5.010 4.340 -0.008 0.000 0.260 802 Q C 0.329 176.305 176.000 -0.040 0.000 1.018 802 Q CA -0.773 55.040 55.803 0.018 0.000 0.898 802 Q CB 1.634 30.319 28.738 -0.088 0.000 1.301 802 Q HN 0.466 nan 8.270 nan 0.000 0.469 803 S N -0.832 114.801 115.700 -0.112 0.000 3.587 803 S HA -0.241 4.224 4.470 -0.008 0.000 0.337 803 S C -0.294 174.126 174.600 -0.300 0.000 1.119 803 S CA 1.402 59.505 58.200 -0.161 0.000 0.976 803 S CB -2.131 61.004 63.200 -0.110 0.000 0.922 803 S HN 0.770 nan 8.310 nan 0.000 0.503 804 K N 0.482 120.636 120.400 -0.411 0.000 2.485 804 K HA 0.376 4.691 4.320 -0.008 0.000 0.277 804 K C 0.108 176.129 176.600 -0.965 0.000 0.990 804 K CA -0.215 55.445 56.287 -1.045 0.000 0.994 804 K CB 0.477 32.481 32.500 -0.827 0.000 0.906 804 K HN 0.298 nan 8.250 nan 0.000 0.488 805 V N -0.906 118.244 119.914 -1.273 0.000 2.588 805 V HA 0.869 4.984 4.120 -0.008 0.000 0.304 805 V C 0.312 176.231 176.094 -0.292 0.000 1.042 805 V CA 0.068 62.050 62.300 -0.532 0.000 0.877 805 V CB 0.504 32.181 31.823 -0.243 0.000 0.996 805 V HN 1.278 nan 8.190 nan 0.000 0.425 806 G N 4.717 113.429 108.800 -0.147 0.000 2.498 806 G HA2 0.035 3.990 3.960 -0.008 0.000 0.651 806 G HA3 0.035 3.990 3.960 -0.008 0.000 0.651 806 G C -1.869 173.035 174.900 0.006 0.000 1.284 806 G CA -0.041 45.058 45.100 -0.001 0.000 0.950 806 G HN 0.852 nan 8.290 nan 0.000 0.511 807 P HA 0.256 nan 4.420 nan 0.000 0.259 807 P C 0.837 178.206 177.300 0.115 0.000 1.233 807 P CA 0.218 63.356 63.100 0.063 0.000 0.827 807 P CB 0.205 31.932 31.700 0.045 0.000 1.154 808 M N 1.001 120.714 119.600 0.188 0.000 2.167 808 M HA 0.264 4.739 4.480 -0.008 0.000 0.300 808 M C -2.215 174.259 176.300 0.290 0.000 1.171 808 M CA -2.382 53.033 55.300 0.193 0.000 1.171 808 M CB -1.293 31.403 32.600 0.160 0.000 1.396 808 M HN -0.220 nan 8.290 nan 0.000 0.466 809 P HA 0.161 nan 4.420 nan 0.000 0.276 809 P C -1.353 176.059 177.300 0.188 0.000 1.235 809 P CA 0.059 63.260 63.100 0.169 0.000 0.772 809 P CB 0.358 32.092 31.700 0.057 0.000 0.871 810 W N 2.527 123.808 121.300 -0.031 0.000 2.864 810 W HA 0.440 5.095 4.660 -0.008 0.000 0.343 810 W C -0.511 175.960 176.519 -0.079 0.000 1.109 810 W CA -0.819 56.495 57.345 -0.051 0.000 1.192 810 W CB 0.808 30.253 29.460 -0.026 0.000 1.426 810 W HN 0.169 nan 8.180 nan 0.000 0.529 811 L N 3.000 124.248 121.223 0.041 0.000 2.534 811 L HA 0.477 4.813 4.340 -0.008 0.000 0.271 811 L C 0.356 177.192 176.870 -0.057 0.000 1.178 811 L CA 0.960 55.706 54.840 -0.156 0.000 0.907 811 L CB -0.588 41.160 42.059 -0.518 0.000 1.164 811 L HN 0.465 nan 8.230 nan 0.000 0.482 812 G N 5.006 113.835 108.800 0.048 0.000 2.887 812 G HA2 0.655 4.610 3.960 -0.008 0.000 0.277 812 G HA3 0.655 4.610 3.960 -0.008 0.000 0.277 812 G C -2.797 172.316 174.900 0.355 0.000 1.346 812 G CA -1.049 44.186 45.100 0.225 0.000 1.058 812 G HN 0.619 nan 8.290 nan 0.000 0.535 813 P HA 0.138 nan 4.420 nan 0.000 0.271 813 P C -0.665 176.793 177.300 0.263 0.000 1.218 813 P CA -0.007 63.232 63.100 0.232 0.000 0.780 813 P CB 1.030 32.820 31.700 0.149 0.000 0.901 814 Q N 0.405 120.308 119.800 0.172 0.000 2.340 814 Q HA 0.105 4.440 4.340 -0.008 0.000 0.249 814 Q C 1.388 177.445 176.000 0.095 0.000 0.957 814 Q CA 0.016 55.902 55.803 0.139 0.000 0.882 814 Q CB 0.361 29.143 28.738 0.075 0.000 1.235 814 Q HN 0.433 nan 8.270 nan 0.000 0.439 815 T N 1.386 115.983 114.554 0.071 0.000 2.746 815 T HA -0.160 4.186 4.350 -0.008 0.000 0.267 815 T C 0.765 175.501 174.700 0.061 0.000 1.039 815 T CA 1.432 63.556 62.100 0.039 0.000 1.142 815 T CB -0.105 68.772 68.868 0.015 0.000 0.866 815 T HN 0.550 nan 8.240 nan 0.000 0.444 816 D N 1.448 121.895 120.400 0.078 0.000 2.103 816 D HA -0.114 4.521 4.640 -0.008 0.000 0.190 816 D C 2.231 178.635 176.300 0.174 0.000 0.997 816 D CA 1.262 55.365 54.000 0.171 0.000 0.833 816 D CB -0.400 40.434 40.800 0.057 0.000 0.961 816 D HN 0.533 nan 8.370 nan 0.000 0.447 817 E N 0.490 120.748 120.200 0.097 0.000 2.097 817 E HA -0.139 4.206 4.350 -0.008 0.000 0.196 817 E C 2.244 178.859 176.600 0.025 0.000 1.000 817 E CA 1.231 57.671 56.400 0.067 0.000 0.804 817 E CB -0.085 29.649 29.700 0.057 0.000 0.740 817 E HN 0.093 nan 8.360 nan 0.000 0.454 818 S N 0.785 116.498 115.700 0.022 0.000 2.368 818 S HA -0.130 4.336 4.470 -0.008 0.000 0.225 818 S C 2.054 176.624 174.600 -0.050 0.000 1.030 818 S CA 0.832 59.029 58.200 -0.005 0.000 0.999 818 S CB -0.172 63.032 63.200 0.006 0.000 0.844 818 S HN 0.206 nan 8.310 nan 0.000 0.459 819 I N 1.361 121.885 120.570 -0.078 0.000 2.202 819 I HA -0.199 3.966 4.170 -0.008 0.000 0.242 819 I C 2.611 178.568 176.117 -0.266 0.000 1.091 819 I CA 1.212 62.411 61.300 -0.169 0.000 1.368 819 I CB -0.336 37.539 38.000 -0.208 0.000 1.058 819 I HN 0.258 nan 8.210 nan 0.000 0.410 820 K N 1.255 121.455 120.400 -0.334 0.000 1.991 820 K HA -0.181 4.134 4.320 -0.008 0.000 0.212 820 K C 2.145 178.669 176.600 -0.125 0.000 1.049 820 K CA 1.877 57.992 56.287 -0.287 0.000 0.932 820 K CB -0.525 31.899 32.500 -0.128 0.000 0.717 820 K HN 0.360 nan 8.250 nan 0.000 0.441 821 G N 1.695 110.454 108.800 -0.068 0.000 2.476 821 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.218 821 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.218 821 G C 1.586 176.458 174.900 -0.047 0.000 1.164 821 G CA 0.994 46.071 45.100 -0.037 0.000 0.768 821 G HN 0.264 nan 8.290 nan 0.000 0.560 822 L N -0.138 121.049 121.223 -0.060 0.000 2.083 822 L HA -0.135 4.200 4.340 -0.008 0.000 0.209 822 L C 3.054 179.889 176.870 -0.059 0.000 1.083 822 L CA 0.885 55.692 54.840 -0.056 0.000 0.752 822 L CB -0.418 41.605 42.059 -0.060 0.000 0.899 822 L HN 0.289 nan 8.230 nan 0.000 0.433 823 C N -0.234 119.018 119.300 -0.081 0.000 2.440 823 C HA -0.125 4.330 4.460 -0.008 0.000 0.278 823 C C 2.465 177.427 174.990 -0.048 0.000 1.295 823 C CA 0.437 59.413 59.018 -0.070 0.000 1.738 823 C CB -0.743 26.935 27.740 -0.102 0.000 1.987 823 C HN 0.490 nan 8.230 nan 0.000 0.492 824 E N 0.055 120.228 120.200 -0.045 0.000 2.463 824 E HA -0.118 4.227 4.350 -0.008 0.000 0.201 824 E C 1.494 178.081 176.600 -0.021 0.000 1.045 824 E CA 0.618 57.002 56.400 -0.026 0.000 0.872 824 E CB -0.022 29.667 29.700 -0.018 0.000 0.797 824 E HN 0.624 nan 8.360 nan 0.000 0.538 825 R N -0.977 119.508 120.500 -0.026 0.000 2.613 825 R HA 0.176 4.511 4.340 -0.008 0.000 0.361 825 R C 0.748 177.034 176.300 -0.022 0.000 1.072 825 R CA 0.368 56.455 56.100 -0.022 0.000 1.089 825 R CB 1.197 31.483 30.300 -0.022 0.000 1.343 825 R HN 0.182 nan 8.270 nan 0.000 0.571 826 G N 1.329 110.115 108.800 -0.022 0.000 2.217 826 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.246 826 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.246 826 G C 0.037 174.924 174.900 -0.023 0.000 0.990 826 G CA -0.465 44.623 45.100 -0.020 0.000 0.627 826 G HN 0.112 nan 8.290 nan 0.000 0.522 827 R N 0.969 121.451 120.500 -0.030 0.000 2.248 827 R HA 0.370 4.706 4.340 -0.008 0.000 0.337 827 R C 0.925 177.208 176.300 -0.028 0.000 1.106 827 R CA -0.305 55.775 56.100 -0.033 0.000 0.959 827 R CB 0.782 31.056 30.300 -0.043 0.000 1.075 827 R HN 0.284 nan 8.270 nan 0.000 0.480 828 K N 1.088 121.479 120.400 -0.014 0.000 2.379 828 K HA 0.069 4.385 4.320 -0.008 0.000 0.194 828 K C -0.269 176.353 176.600 0.037 0.000 1.031 828 K CA 0.291 56.580 56.287 0.005 0.000 1.037 828 K CB 0.318 32.826 32.500 0.013 0.000 0.824 828 K HN 0.325 nan 8.250 nan 0.000 0.516 829 N N 0.926 119.641 118.700 0.025 0.000 2.479 829 N HA 0.373 5.108 4.740 -0.008 0.000 0.261 829 N C -1.050 174.448 175.510 -0.020 0.000 0.979 829 N CA -0.261 52.835 53.050 0.076 0.000 0.930 829 N CB 1.593 40.093 38.487 0.021 0.000 1.172 829 N HN -0.063 nan 8.380 nan 0.000 0.499 830 I N 1.574 122.200 120.570 0.094 0.000 2.509 830 I HA 0.400 4.566 4.170 -0.008 0.000 0.293 830 I C -1.168 175.033 176.117 0.140 0.000 1.020 830 I CA -1.094 60.224 61.300 0.031 0.000 1.088 830 I CB 1.984 39.990 38.000 0.011 0.000 1.267 830 I HN 0.222 nan 8.210 nan 0.000 0.430 831 L N 7.437 128.670 121.223 0.017 0.000 2.342 831 L HA 0.524 4.859 4.340 -0.008 0.000 0.276 831 L C -0.980 175.858 176.870 -0.054 0.000 0.997 831 L CA -0.203 54.676 54.840 0.064 0.000 0.838 831 L CB 1.042 43.099 42.059 -0.004 0.000 1.224 831 L HN 0.430 nan 8.230 nan 0.000 0.416 832 L N 5.583 126.791 121.223 -0.024 0.000 2.349 832 L HA 0.552 4.887 4.340 -0.008 0.000 0.275 832 L C -0.546 176.266 176.870 -0.096 0.000 1.115 832 L CA -0.757 54.040 54.840 -0.072 0.000 0.820 832 L CB 1.446 43.487 42.059 -0.029 0.000 1.135 832 L HN 0.316 nan 8.230 nan 0.000 0.445 833 V N 3.858 123.674 119.914 -0.163 0.000 2.443 833 V HA 0.284 4.399 4.120 -0.008 0.000 0.293 833 V C -2.146 173.936 176.094 -0.019 0.000 1.021 833 V CA -1.440 60.778 62.300 -0.137 0.000 0.848 833 V CB 1.820 33.406 31.823 -0.395 0.000 0.998 833 V HN 0.620 nan 8.190 nan 0.000 0.424 834 P HA 0.181 nan 4.420 nan 0.000 0.260 834 P C 0.397 177.819 177.300 0.203 0.000 1.651 834 P CA 0.108 63.338 63.100 0.216 0.000 1.139 834 P CB 0.973 32.867 31.700 0.323 0.000 1.756 835 I N 2.687 123.286 120.570 0.048 0.000 3.578 835 I HA 0.116 4.281 4.170 -0.008 0.000 0.295 835 I C 1.466 177.573 176.117 -0.016 0.000 1.280 835 I CA 0.490 61.673 61.300 -0.196 0.000 1.347 835 I CB -0.050 37.822 38.000 -0.213 0.000 1.051 835 I HN 0.281 nan 8.210 nan 0.000 0.460 836 A N -1.031 121.897 122.820 0.181 0.000 2.551 836 A HA 0.369 4.684 4.320 -0.008 0.000 0.252 836 A C -0.048 177.777 177.584 0.401 0.000 1.199 836 A CA -0.238 51.959 52.037 0.267 0.000 0.972 836 A CB -0.086 19.110 19.000 0.326 0.000 1.153 836 A HN 0.202 nan 8.150 nan 0.000 0.559 837 F N 0.503 120.568 119.950 0.191 0.000 2.585 837 F HA 0.324 4.847 4.527 -0.008 0.000 0.319 837 F C 1.269 177.153 175.800 0.140 0.000 1.165 837 F CA 0.121 58.198 58.000 0.127 0.000 0.949 837 F CB 1.813 40.818 39.000 0.009 0.000 1.218 837 F HN 0.047 nan 8.300 nan 0.000 0.453 838 T N -0.406 114.011 114.554 -0.229 0.000 3.160 838 T HA 0.139 4.484 4.350 -0.008 0.000 0.257 838 T C 0.493 175.080 174.700 -0.189 0.000 1.147 838 T CA 0.697 62.662 62.100 -0.225 0.000 1.064 838 T CB -0.389 68.284 68.868 -0.326 0.000 0.949 838 T HN 0.436 nan 8.240 nan 0.000 0.526 839 S N 0.107 115.796 115.700 -0.018 0.000 2.634 839 S HA 0.531 4.996 4.470 -0.008 0.000 0.296 839 S C -1.141 173.701 174.600 0.403 0.000 1.104 839 S CA -1.137 57.131 58.200 0.113 0.000 0.920 839 S CB 1.475 64.765 63.200 0.150 0.000 1.111 839 S HN 0.158 nan 8.310 nan 0.000 0.493 840 D N 1.878 122.430 120.400 0.254 0.000 2.449 840 D HA 0.354 4.989 4.640 -0.008 0.000 0.236 840 D C 0.280 176.744 176.300 0.274 0.000 1.149 840 D CA 0.987 55.085 54.000 0.163 0.000 0.878 840 D CB 0.236 41.112 40.800 0.128 0.000 1.198 840 D HN 0.870 nan 8.370 nan 0.000 0.446 841 H N -2.125 117.035 119.070 0.150 0.000 2.928 841 H HA 0.481 5.032 4.556 -0.008 0.000 0.285 841 H C -0.328 174.975 175.328 -0.042 0.000 1.438 841 H CA -1.009 55.076 56.048 0.061 0.000 1.176 841 H CB 0.140 29.908 29.762 0.011 0.000 1.864 841 H HN 0.167 nan 8.280 nan 0.000 0.567 842 I N 1.958 122.517 120.570 -0.019 0.000 2.752 842 I HA -0.024 4.141 4.170 -0.008 0.000 0.289 842 I C 0.428 176.505 176.117 -0.067 0.000 1.197 842 I CA 0.627 61.845 61.300 -0.137 0.000 1.432 842 I CB 0.231 38.104 38.000 -0.213 0.000 1.359 842 I HN 0.525 nan 8.210 nan 0.000 0.571 843 E N 3.877 124.010 120.200 -0.113 0.000 2.359 843 E HA 0.264 4.609 4.350 -0.008 0.000 0.255 843 E C 0.105 176.655 176.600 -0.083 0.000 1.191 843 E CA -0.646 55.696 56.400 -0.097 0.000 0.952 843 E CB 0.655 30.299 29.700 -0.094 0.000 1.152 843 E HN 0.666 nan 8.360 nan 0.000 0.496 844 T N -1.427 113.087 114.554 -0.066 0.000 2.847 844 T HA 0.100 4.445 4.350 -0.008 0.000 0.279 844 T C 1.058 175.698 174.700 -0.101 0.000 0.984 844 T CA -0.778 61.280 62.100 -0.070 0.000 0.988 844 T CB 0.785 69.640 68.868 -0.021 0.000 1.040 844 T HN 0.383 nan 8.240 nan 0.000 0.528 845 L N 0.743 121.858 121.223 -0.180 0.000 2.021 845 L HA -0.102 4.233 4.340 -0.008 0.000 0.215 845 L C 2.228 178.883 176.870 -0.358 0.000 1.074 845 L CA 1.886 56.520 54.840 -0.343 0.000 0.760 845 L CB -1.233 40.471 42.059 -0.592 0.000 0.889 845 L HN 0.824 nan 8.230 nan 0.000 0.433 846 Y N -0.290 119.966 120.300 -0.074 0.000 2.509 846 Y HA -0.101 4.444 4.550 -0.008 0.000 0.293 846 Y C 2.396 178.288 175.900 -0.014 0.000 1.133 846 Y CA 1.141 59.228 58.100 -0.021 0.000 1.283 846 Y CB -0.186 38.265 38.460 -0.014 0.000 1.001 846 Y HN 0.393 nan 8.280 nan 0.000 0.555 847 E N -0.362 119.875 120.200 0.062 0.000 2.140 847 E HA -0.046 4.299 4.350 -0.008 0.000 0.191 847 E C 1.695 178.292 176.600 -0.005 0.000 0.973 847 E CA 0.692 57.108 56.400 0.026 0.000 0.829 847 E CB 0.064 29.762 29.700 -0.003 0.000 0.781 847 E HN 0.415 nan 8.360 nan 0.000 0.466 848 L N 0.597 121.799 121.223 -0.035 0.000 2.208 848 L HA 0.050 4.385 4.340 -0.008 0.000 0.196 848 L C 1.267 178.122 176.870 -0.025 0.000 1.130 848 L CA 0.072 54.888 54.840 -0.039 0.000 0.791 848 L CB -0.216 41.805 42.059 -0.063 0.000 0.969 848 L HN 0.050 nan 8.230 nan 0.000 0.468 849 D N 1.417 121.793 120.400 -0.039 0.000 2.426 849 D HA -0.079 4.556 4.640 -0.008 0.000 0.261 849 D C 0.930 177.254 176.300 0.040 0.000 1.245 849 D CA 0.365 54.370 54.000 0.008 0.000 0.917 849 D CB 1.190 42.015 40.800 0.042 0.000 1.123 849 D HN 0.236 nan 8.370 nan 0.000 0.508 850 I N 3.650 124.239 120.570 0.031 0.000 2.676 850 I HA -0.195 3.971 4.170 -0.008 0.000 0.259 850 I C 1.728 177.864 176.117 0.032 0.000 1.194 850 I CA 0.733 62.053 61.300 0.032 0.000 1.473 850 I CB 0.251 38.259 38.000 0.014 0.000 1.096 850 I HN 0.434 nan 8.210 nan 0.000 0.443 851 E N -0.158 120.050 120.200 0.014 0.000 2.106 851 E HA -0.231 4.114 4.350 -0.008 0.000 0.192 851 E C 1.878 178.432 176.600 -0.077 0.000 0.984 851 E CA 1.277 57.645 56.400 -0.053 0.000 0.806 851 E CB -0.165 29.466 29.700 -0.115 0.000 0.750 851 E HN 0.540 nan 8.360 nan 0.000 0.458 852 Y N 1.255 121.530 120.300 -0.042 0.000 2.314 852 Y HA -0.166 4.379 4.550 -0.008 0.000 0.293 852 Y C 2.843 178.813 175.900 0.116 0.000 1.129 852 Y CA 1.432 59.514 58.100 -0.031 0.000 1.201 852 Y CB -0.100 38.206 38.460 -0.256 0.000 0.999 852 Y HN 0.062 nan 8.280 nan 0.000 0.541 853 S N -0.769 115.085 115.700 0.258 0.000 2.423 853 S HA -0.183 4.282 4.470 -0.008 0.000 0.231 853 S C 1.726 176.419 174.600 0.155 0.000 1.014 853 S CA 0.894 59.254 58.200 0.266 0.000 0.965 853 S CB -0.255 63.052 63.200 0.178 0.000 0.785 853 S HN 0.358 nan 8.310 nan 0.000 0.495 854 Q N 1.379 121.236 119.800 0.094 0.000 2.049 854 Q HA 0.096 4.432 4.340 -0.008 0.000 0.198 854 Q C 2.590 178.620 176.000 0.049 0.000 0.971 854 Q CA 1.235 57.068 55.803 0.049 0.000 0.833 854 Q CB -1.265 27.482 28.738 0.016 0.000 0.896 854 Q HN 0.528 nan 8.270 nan 0.000 0.434 855 V N 1.557 121.500 119.914 0.049 0.000 2.332 855 V HA -0.250 3.865 4.120 -0.008 0.000 0.248 855 V C 2.373 178.513 176.094 0.077 0.000 1.055 855 V CA 1.530 63.857 62.300 0.044 0.000 1.038 855 V CB -0.733 31.107 31.823 0.028 0.000 0.651 855 V HN 0.195 nan 8.190 nan 0.000 0.450 856 L N 0.834 122.137 121.223 0.132 0.000 1.976 856 L HA -0.115 4.220 4.340 -0.008 0.000 0.209 856 L C 2.459 179.350 176.870 0.035 0.000 1.071 856 L CA 2.538 57.431 54.840 0.089 0.000 0.746 856 L CB -0.934 41.187 42.059 0.103 0.000 0.890 856 L HN 0.228 nan 8.230 nan 0.000 0.432 857 A N -1.096 121.749 122.820 0.041 0.000 2.015 857 A HA -0.227 4.089 4.320 -0.008 0.000 0.219 857 A C 2.412 180.006 177.584 0.016 0.000 1.163 857 A CA 1.718 53.769 52.037 0.022 0.000 0.646 857 A CB -0.605 18.410 19.000 0.026 0.000 0.806 857 A HN 0.506 nan 8.150 nan 0.000 0.448 858 K N -0.271 120.141 120.400 0.020 0.000 2.217 858 K HA -0.111 4.204 4.320 -0.008 0.000 0.202 858 K C 1.490 178.096 176.600 0.010 0.000 1.051 858 K CA 1.535 57.830 56.287 0.012 0.000 0.952 858 K CB -0.040 32.467 32.500 0.011 0.000 0.736 858 K HN 0.655 nan 8.250 nan 0.000 0.453 859 E N -1.243 118.965 120.200 0.013 0.000 2.330 859 E HA 0.013 4.358 4.350 -0.008 0.000 0.200 859 E C 1.339 177.941 176.600 0.003 0.000 0.922 859 E CA 0.337 56.742 56.400 0.009 0.000 0.935 859 E CB 0.579 30.287 29.700 0.015 0.000 0.917 859 E HN 0.273 nan 8.360 nan 0.000 0.491 860 C N 0.418 119.717 119.300 -0.001 0.000 3.183 860 C HA 0.377 4.832 4.460 -0.008 0.000 0.285 860 C C 1.357 176.342 174.990 -0.008 0.000 1.313 860 C CA -0.081 58.931 59.018 -0.011 0.000 1.711 860 C CB -0.308 27.416 27.740 -0.027 0.000 2.135 860 C HN 0.589 nan 8.230 nan 0.000 0.651 861 G N 2.145 110.944 108.800 -0.002 0.000 2.338 861 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.296 861 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.296 861 G C -0.046 174.856 174.900 0.002 0.000 1.040 861 G CA 0.314 45.415 45.100 0.002 0.000 1.004 861 G HN 0.479 nan 8.290 nan 0.000 0.509 862 V N -0.115 119.799 119.914 -0.000 0.000 2.540 862 V HA 0.073 4.188 4.120 -0.008 0.000 0.297 862 V C 1.468 177.572 176.094 0.016 0.000 1.024 862 V CA 1.192 63.492 62.300 0.001 0.000 1.105 862 V CB 0.914 32.732 31.823 -0.008 0.000 0.938 862 V HN 0.691 nan 8.190 nan 0.000 0.482 863 E N 3.275 123.493 120.200 0.030 0.000 2.065 863 E HA 0.092 4.437 4.350 -0.008 0.000 0.191 863 E C -0.049 176.581 176.600 0.050 0.000 0.960 863 E CA 0.697 57.123 56.400 0.042 0.000 0.824 863 E CB 0.236 29.972 29.700 0.059 0.000 0.793 863 E HN 0.796 nan 8.360 nan 0.000 0.459 864 N N -0.042 118.718 118.700 0.100 0.000 2.397 864 N HA 0.360 5.095 4.740 -0.008 0.000 0.291 864 N C -1.469 174.138 175.510 0.162 0.000 1.065 864 N CA -0.210 52.898 53.050 0.095 0.000 0.884 864 N CB 2.314 40.860 38.487 0.098 0.000 1.551 864 N HN -0.072 nan 8.380 nan 0.000 0.487 865 I N 2.277 122.884 120.570 0.061 0.000 2.420 865 I HA 0.410 4.575 4.170 -0.008 0.000 0.282 865 I C -0.306 175.828 176.117 0.027 0.000 1.019 865 I CA -0.467 60.879 61.300 0.077 0.000 1.130 865 I CB 0.819 38.845 38.000 0.042 0.000 1.262 865 I HN 0.293 nan 8.210 nan 0.000 0.454 866 R N 4.656 125.205 120.500 0.081 0.000 2.873 866 R HA 0.707 5.042 4.340 -0.008 0.000 0.264 866 R C -0.592 175.737 176.300 0.049 0.000 1.026 866 R CA -1.055 55.046 56.100 0.002 0.000 1.002 866 R CB 2.919 33.147 30.300 -0.120 0.000 1.174 866 R HN 0.483 nan 8.270 nan 0.000 0.488 867 R N 0.652 121.157 120.500 0.008 0.000 2.561 867 R HA 0.533 4.868 4.340 -0.008 0.000 0.297 867 R C -1.094 175.216 176.300 0.016 0.000 0.969 867 R CA -0.410 55.694 56.100 0.007 0.000 0.879 867 R CB 1.827 32.115 30.300 -0.021 0.000 1.178 867 R HN 0.762 nan 8.270 nan 0.000 0.445 868 A N 3.293 126.134 122.820 0.034 0.000 2.386 868 A HA 0.189 4.504 4.320 -0.008 0.000 0.248 868 A C -0.277 177.334 177.584 0.043 0.000 1.082 868 A CA -0.285 51.786 52.037 0.057 0.000 0.789 868 A CB 0.289 19.347 19.000 0.097 0.000 1.025 868 A HN 0.881 nan 8.150 nan 0.000 0.490 869 E N 0.611 120.807 120.200 -0.007 0.000 2.404 869 E HA 0.256 4.601 4.350 -0.008 0.000 0.261 869 E C -0.061 176.601 176.600 0.103 0.000 1.074 869 E CA 0.030 56.396 56.400 -0.057 0.000 0.917 869 E CB 0.527 30.049 29.700 -0.295 0.000 0.965 869 E HN 0.620 nan 8.360 nan 0.000 0.433 870 S N 1.660 117.361 115.700 0.001 0.000 2.601 870 S HA 0.116 4.581 4.470 -0.008 0.000 0.271 870 S C 1.129 175.654 174.600 -0.125 0.000 1.305 870 S CA -0.595 57.589 58.200 -0.026 0.000 1.022 870 S CB 0.503 63.658 63.200 -0.076 0.000 0.940 870 S HN 0.399 nan 8.310 nan 0.000 0.525 871 L N 2.175 123.187 121.223 -0.351 0.000 2.784 871 L HA -0.099 4.236 4.340 -0.008 0.000 0.247 871 L C 1.555 178.030 176.870 -0.659 0.000 1.162 871 L CA -0.099 54.347 54.840 -0.656 0.000 0.881 871 L CB -1.316 39.970 42.059 -1.288 0.000 1.032 871 L HN 0.566 nan 8.230 nan 0.000 0.446 872 N N 2.134 120.446 118.700 -0.647 0.000 1.771 872 N HA -0.252 4.483 4.740 -0.008 0.000 0.140 872 N C 1.518 176.547 175.510 -0.802 0.000 0.667 872 N CA 2.317 54.716 53.050 -1.084 0.000 0.826 872 N CB -0.721 36.636 38.487 -1.883 0.000 0.834 872 N HN 0.420 nan 8.380 nan 0.000 1.210 873 G N -0.082 108.220 108.800 -0.830 0.000 3.453 873 G HA2 0.044 4.000 3.960 -0.008 0.000 0.263 873 G HA3 0.044 4.000 3.960 -0.008 0.000 0.263 873 G C 0.160 175.048 174.900 -0.020 0.000 1.060 873 G CA -0.408 44.586 45.100 -0.177 0.000 0.793 873 G HN 0.462 nan 8.290 nan 0.000 0.532 874 N N 1.689 120.355 118.700 -0.057 0.000 2.365 874 N HA 0.030 4.765 4.740 -0.008 0.000 0.265 874 N C -0.700 174.861 175.510 0.085 0.000 1.288 874 N CA -0.999 52.075 53.050 0.039 0.000 0.869 874 N CB 1.578 40.099 38.487 0.057 0.000 1.071 874 N HN -0.036 nan 8.380 nan 0.000 0.480 875 P HA -0.182 nan 4.420 nan 0.000 0.221 875 P C 1.203 178.535 177.300 0.053 0.000 1.145 875 P CA 0.678 63.815 63.100 0.062 0.000 0.795 875 P CB 0.159 31.887 31.700 0.047 0.000 0.775 876 L N -1.846 119.413 121.223 0.059 0.000 2.551 876 L HA 0.104 4.439 4.340 -0.008 0.000 0.228 876 L C 2.124 179.039 176.870 0.075 0.000 1.153 876 L CA 0.947 55.813 54.840 0.043 0.000 0.851 876 L CB -1.240 40.837 42.059 0.031 0.000 0.959 876 L HN -0.193 nan 8.230 nan 0.000 0.451 877 F N -1.296 118.602 119.950 -0.087 0.000 2.219 877 F HA -0.111 4.412 4.527 -0.007 0.000 0.294 877 F C 2.361 178.108 175.800 -0.089 0.000 1.086 877 F CA 1.003 58.940 58.000 -0.105 0.000 1.330 877 F CB 0.113 39.035 39.000 -0.129 0.000 1.047 877 F HN 0.018 nan 8.300 nan 0.000 0.495 878 S N 0.518 116.166 115.700 -0.087 0.000 2.370 878 S HA -0.261 4.204 4.470 -0.008 0.000 0.226 878 S C 1.950 176.439 174.600 -0.186 0.000 1.033 878 S CA 1.510 59.606 58.200 -0.173 0.000 1.011 878 S CB -0.408 62.752 63.200 -0.067 0.000 0.852 878 S HN 0.325 nan 8.310 nan 0.000 0.457 879 K N 1.083 121.416 120.400 -0.113 0.000 2.209 879 K HA -0.034 4.281 4.320 -0.008 0.000 0.204 879 K C 2.109 178.628 176.600 -0.134 0.000 1.048 879 K CA 1.033 57.264 56.287 -0.093 0.000 0.940 879 K CB -0.241 32.236 32.500 -0.039 0.000 0.729 879 K HN 0.327 nan 8.250 nan 0.000 0.451 880 A N 1.206 123.906 122.820 -0.200 0.000 1.897 880 A HA -0.066 4.249 4.320 -0.008 0.000 0.215 880 A C 2.056 179.338 177.584 -0.502 0.000 1.181 880 A CA 0.912 52.789 52.037 -0.267 0.000 0.620 880 A CB -0.442 18.433 19.000 -0.210 0.000 0.821 880 A HN 0.258 nan 8.150 nan 0.000 0.443 881 L N -0.668 120.222 121.223 -0.554 0.000 1.994 881 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 881 L C 3.120 179.807 176.870 -0.305 0.000 1.071 881 L CA 1.227 55.797 54.840 -0.451 0.000 0.745 881 L CB -0.671 41.147 42.059 -0.401 0.000 0.892 881 L HN 0.423 nan 8.230 nan 0.000 0.431 882 A N -0.044 122.632 122.820 -0.240 0.000 1.933 882 A HA -0.298 4.017 4.320 -0.008 0.000 0.218 882 A C 1.949 179.441 177.584 -0.154 0.000 1.175 882 A CA 2.156 54.078 52.037 -0.192 0.000 0.628 882 A CB -0.726 18.176 19.000 -0.163 0.000 0.814 882 A HN 0.478 nan 8.150 nan 0.000 0.444 883 D N -0.502 119.822 120.400 -0.127 0.000 2.144 883 D HA -0.119 4.516 4.640 -0.008 0.000 0.199 883 D C 1.787 178.049 176.300 -0.065 0.000 0.984 883 D CA 1.119 55.118 54.000 -0.002 0.000 0.834 883 D CB -0.135 40.726 40.800 0.101 0.000 0.955 883 D HN 0.436 nan 8.370 nan 0.000 0.465 884 L N -0.565 120.462 121.223 -0.327 0.000 2.072 884 L HA -0.095 4.240 4.340 -0.008 0.000 0.205 884 L C 2.434 179.072 176.870 -0.387 0.000 1.079 884 L CA 0.458 55.032 54.840 -0.443 0.000 0.752 884 L CB -0.136 41.437 42.059 -0.811 0.000 0.906 884 L HN 0.046 nan 8.230 nan 0.000 0.436 885 V N -0.945 118.707 119.914 -0.436 0.000 2.358 885 V HA -0.345 3.770 4.120 -0.008 0.000 0.246 885 V C 2.342 178.413 176.094 -0.039 0.000 1.047 885 V CA 1.903 64.017 62.300 -0.310 0.000 1.035 885 V CB -0.814 30.839 31.823 -0.283 0.000 0.658 885 V HN 0.541 nan 8.190 nan 0.000 0.452 886 H N -0.039 118.946 119.070 -0.142 0.000 2.293 886 H HA -0.170 4.381 4.556 -0.008 0.000 0.300 886 H C 2.570 177.876 175.328 -0.037 0.000 1.082 886 H CA 1.609 57.612 56.048 -0.075 0.000 1.308 886 H CB 0.234 29.954 29.762 -0.069 0.000 1.375 886 H HN 0.405 nan 8.280 nan 0.000 0.495 887 S N -0.663 115.009 115.700 -0.046 0.000 2.370 887 S HA -0.228 4.237 4.470 -0.008 0.000 0.226 887 S C 1.888 176.468 174.600 -0.033 0.000 1.033 887 S CA 1.520 59.666 58.200 -0.090 0.000 1.011 887 S CB -0.479 62.715 63.200 -0.010 0.000 0.852 887 S HN 0.583 nan 8.310 nan 0.000 0.457 888 H N 1.534 120.543 119.070 -0.101 0.000 2.290 888 H HA -0.001 4.554 4.556 -0.003 0.000 0.298 888 H C 1.832 177.132 175.328 -0.045 0.000 1.087 888 H CA 1.931 57.929 56.048 -0.083 0.000 1.291 888 H CB -0.472 29.206 29.762 -0.140 0.000 1.369 888 H HN 0.367 nan 8.280 nan 0.000 0.492 889 I N 0.219 120.742 120.570 -0.079 0.000 2.286 889 I HA -0.280 3.885 4.170 -0.008 0.000 0.248 889 I C 2.280 178.338 176.117 -0.099 0.000 1.115 889 I CA 1.508 62.749 61.300 -0.097 0.000 1.392 889 I CB -0.370 37.663 38.000 0.055 0.000 1.065 889 I HN 0.454 nan 8.210 nan 0.000 0.418 890 Q N 0.198 119.943 119.800 -0.092 0.000 2.230 890 Q HA -0.114 4.221 4.340 -0.008 0.000 0.202 890 Q C 2.325 178.267 176.000 -0.097 0.000 0.963 890 Q CA 1.677 57.420 55.803 -0.100 0.000 0.866 890 Q CB -0.035 28.604 28.738 -0.165 0.000 0.931 890 Q HN 0.595 nan 8.270 nan 0.000 0.452 891 S N -0.253 115.382 115.700 -0.110 0.000 2.496 891 S HA -0.025 4.440 4.470 -0.008 0.000 0.224 891 S C 0.570 175.112 174.600 -0.096 0.000 0.996 891 S CA 0.565 58.714 58.200 -0.085 0.000 0.927 891 S CB 0.012 63.178 63.200 -0.057 0.000 0.774 891 S HN 0.430 nan 8.310 nan 0.000 0.524 892 N N 1.391 120.001 118.700 -0.151 0.000 2.778 892 N HA -0.193 4.542 4.740 -0.008 0.000 0.249 892 N C -0.348 175.094 175.510 -0.114 0.000 1.069 892 N CA 1.195 54.163 53.050 -0.137 0.000 0.831 892 N CB -1.465 36.976 38.487 -0.076 0.000 1.142 892 N HN 0.969 nan 8.380 nan 0.000 0.573 893 E N 0.361 120.489 120.200 -0.120 0.000 2.366 893 E HA 0.228 4.573 4.350 -0.008 0.000 0.266 893 E C 0.672 177.291 176.600 0.032 0.000 1.051 893 E CA -0.471 55.919 56.400 -0.018 0.000 0.884 893 E CB 0.722 30.444 29.700 0.038 0.000 1.006 893 E HN 0.281 nan 8.360 nan 0.000 0.417 894 L N 1.117 122.409 121.223 0.114 0.000 2.477 894 L HA 0.208 4.543 4.340 -0.008 0.000 0.220 894 L C 0.413 177.454 176.870 0.285 0.000 1.106 894 L CA 0.020 54.989 54.840 0.215 0.000 0.851 894 L CB -0.068 42.099 42.059 0.180 0.000 0.994 894 L HN 0.842 nan 8.230 nan 0.000 0.462 895 C N -3.947 115.475 119.300 0.204 0.000 3.197 895 C HA 0.428 4.883 4.460 -0.008 0.000 0.343 895 C C 0.281 175.332 174.990 0.102 0.000 1.291 895 C CA -1.282 57.820 59.018 0.139 0.000 1.191 895 C CB 0.769 28.564 27.740 0.091 0.000 1.444 895 C HN 0.234 nan 8.230 nan 0.000 0.468 896 S N 0.637 116.381 115.700 0.073 0.000 2.589 896 S HA 0.231 4.696 4.470 -0.008 0.000 0.265 896 S C 0.815 175.431 174.600 0.028 0.000 1.342 896 S CA 0.520 58.755 58.200 0.057 0.000 1.005 896 S CB 0.794 64.025 63.200 0.051 0.000 0.909 896 S HN 1.117 nan 8.310 nan 0.000 0.555 897 K N 0.177 120.590 120.400 0.022 0.000 2.211 897 K HA -0.061 4.255 4.320 -0.008 0.000 0.203 897 K C 2.112 178.700 176.600 -0.019 0.000 1.050 897 K CA 0.945 57.237 56.287 0.008 0.000 0.945 897 K CB -0.130 32.377 32.500 0.011 0.000 0.732 897 K HN 0.560 nan 8.250 nan 0.000 0.451 898 Q N 0.250 120.027 119.800 -0.039 0.000 2.226 898 Q HA -0.150 4.185 4.340 -0.008 0.000 0.204 898 Q C 1.914 177.827 176.000 -0.145 0.000 0.975 898 Q CA 0.847 56.597 55.803 -0.089 0.000 0.866 898 Q CB -0.077 28.596 28.738 -0.109 0.000 0.915 898 Q HN 0.280 nan 8.270 nan 0.000 0.440 899 L N 0.949 122.094 121.223 -0.131 0.000 2.291 899 L HA -0.087 4.248 4.340 -0.008 0.000 0.214 899 L C 2.126 178.963 176.870 -0.056 0.000 1.120 899 L CA 1.735 56.492 54.840 -0.138 0.000 0.799 899 L CB -0.503 41.508 42.059 -0.081 0.000 0.925 899 L HN 0.242 nan 8.230 nan 0.000 0.446 900 T N -2.871 111.667 114.554 -0.027 0.000 3.163 900 T HA -0.000 4.345 4.350 -0.008 0.000 0.260 900 T C 0.464 175.156 174.700 -0.014 0.000 1.156 900 T CA 0.138 62.237 62.100 -0.002 0.000 1.072 900 T CB -0.369 68.504 68.868 0.008 0.000 0.937 900 T HN 0.090 nan 8.240 nan 0.000 0.528 901 L N 1.418 122.619 121.223 -0.037 0.000 2.349 901 L HA 0.642 4.977 4.340 -0.008 0.000 0.278 901 L C -0.559 176.285 176.870 -0.043 0.000 0.996 901 L CA -0.493 54.327 54.840 -0.034 0.000 0.825 901 L CB 2.098 44.136 42.059 -0.035 0.000 1.243 901 L HN -0.008 nan 8.230 nan 0.000 0.412 902 S N 2.534 118.221 115.700 -0.023 0.000 2.652 902 S HA 0.389 4.854 4.470 -0.008 0.000 0.270 902 S C -0.198 174.395 174.600 -0.011 0.000 1.243 902 S CA -0.616 57.576 58.200 -0.013 0.000 0.999 902 S CB 0.744 63.943 63.200 -0.003 0.000 0.973 902 S HN 0.813 nan 8.310 nan 0.000 0.544 903 C N 3.255 122.555 119.300 -0.000 0.000 2.597 903 C HA 0.068 4.523 4.460 -0.008 0.000 0.412 903 C C -0.685 174.301 174.990 -0.007 0.000 1.348 903 C CA -0.757 58.261 59.018 -0.001 0.000 1.769 903 C CB -0.762 26.981 27.740 0.006 0.000 2.641 903 C HN 0.724 nan 8.230 nan 0.000 0.612 904 P HA -0.083 nan 4.420 nan 0.000 0.217 904 P C 0.522 177.816 177.300 -0.011 0.000 1.148 904 P CA 1.425 64.519 63.100 -0.010 0.000 0.828 904 P CB 0.068 31.761 31.700 -0.011 0.000 0.783 905 L N -1.869 119.346 121.223 -0.013 0.000 3.154 905 L HA 0.227 4.562 4.340 -0.008 0.000 0.266 905 L C 0.320 177.181 176.870 -0.015 0.000 1.300 905 L CA -0.781 54.049 54.840 -0.016 0.000 1.028 905 L CB -0.046 42.001 42.059 -0.021 0.000 1.412 905 L HN -0.035 nan 8.230 nan 0.000 0.564 906 C N 1.367 120.661 119.300 -0.011 0.000 2.642 906 C HA 0.238 4.693 4.460 -0.008 0.000 0.420 906 C C 1.588 176.573 174.990 -0.009 0.000 1.349 906 C CA -0.097 58.916 59.018 -0.008 0.000 1.821 906 C CB 0.210 27.949 27.740 -0.001 0.000 2.637 906 C HN 0.470 nan 8.230 nan 0.000 0.605 907 V N 3.588 123.496 119.914 -0.010 0.000 2.991 907 V HA 0.379 4.494 4.120 -0.008 0.000 0.355 907 V C 0.072 176.164 176.094 -0.004 0.000 1.384 907 V CA -0.107 62.189 62.300 -0.007 0.000 1.171 907 V CB -0.772 31.044 31.823 -0.011 0.000 1.190 907 V HN 0.851 nan 8.190 nan 0.000 0.540 908 N N 2.118 120.817 118.700 -0.001 0.000 2.564 908 N HA 0.484 5.219 4.740 -0.008 0.000 0.248 908 N C -1.926 173.587 175.510 0.004 0.000 0.986 908 N CA -1.853 51.200 53.050 0.004 0.000 0.921 908 N CB 2.428 40.918 38.487 0.006 0.000 1.136 908 N HN 0.061 nan 8.380 nan 0.000 0.509 909 P HA -0.122 nan 4.420 nan 0.000 0.218 909 P C 1.250 178.545 177.300 -0.008 0.000 1.146 909 P CA 0.716 63.819 63.100 0.005 0.000 0.813 909 P CB 0.572 32.282 31.700 0.017 0.000 0.778 910 V N -1.258 118.660 119.914 0.006 0.000 2.667 910 V HA -0.225 3.890 4.120 -0.008 0.000 0.252 910 V C 2.449 178.492 176.094 -0.086 0.000 1.065 910 V CA 1.457 63.748 62.300 -0.016 0.000 1.083 910 V CB -1.379 30.489 31.823 0.075 0.000 0.692 910 V HN 0.232 nan 8.190 nan 0.000 0.468 911 C N 0.508 119.790 119.300 -0.031 0.000 2.398 911 C HA -0.224 4.231 4.460 -0.008 0.000 0.276 911 C C 2.914 177.879 174.990 -0.041 0.000 1.222 911 C CA 1.461 60.470 59.018 -0.014 0.000 1.746 911 C CB -1.134 26.613 27.740 0.012 0.000 2.039 911 C HN 0.558 nan 8.230 nan 0.000 0.470 912 R N 0.643 121.110 120.500 -0.054 0.000 2.081 912 R HA -0.112 4.223 4.340 -0.008 0.000 0.235 912 R C 2.092 178.327 176.300 -0.108 0.000 1.131 912 R CA 1.215 57.283 56.100 -0.053 0.000 0.960 912 R CB -0.396 29.879 30.300 -0.041 0.000 0.856 912 R HN 0.544 nan 8.270 nan 0.000 0.436 913 E N 0.390 120.451 120.200 -0.232 0.000 2.110 913 E HA -0.130 4.215 4.350 -0.008 0.000 0.193 913 E C 2.064 178.327 176.600 -0.561 0.000 0.988 913 E CA 1.585 57.703 56.400 -0.470 0.000 0.804 913 E CB -0.365 28.840 29.700 -0.824 0.000 0.745 913 E HN 0.333 nan 8.360 nan 0.000 0.458 914 T N 1.480 115.766 114.554 -0.448 0.000 2.777 914 T HA -0.138 4.207 4.350 -0.008 0.000 0.266 914 T C 1.873 176.700 174.700 0.213 0.000 1.040 914 T CA 1.491 63.531 62.100 -0.099 0.000 1.141 914 T CB -0.034 68.866 68.868 0.053 0.000 0.868 914 T HN 0.177 nan 8.240 nan 0.000 0.444 915 K N 1.136 121.607 120.400 0.119 0.000 2.001 915 K HA -0.145 4.170 4.320 -0.008 0.000 0.214 915 K C 2.496 179.204 176.600 0.179 0.000 1.050 915 K CA 1.828 58.212 56.287 0.163 0.000 0.934 915 K CB -0.323 32.218 32.500 0.068 0.000 0.718 915 K HN 0.183 nan 8.250 nan 0.000 0.443 916 S N 0.620 116.373 115.700 0.088 0.000 2.383 916 S HA -0.171 4.294 4.470 -0.008 0.000 0.229 916 S C 1.539 176.196 174.600 0.095 0.000 1.030 916 S CA 1.442 59.685 58.200 0.070 0.000 1.002 916 S CB -0.520 62.697 63.200 0.027 0.000 0.829 916 S HN 0.413 nan 8.310 nan 0.000 0.467 917 F N 1.563 121.489 119.950 -0.041 0.000 2.065 917 F HA -0.173 4.352 4.527 -0.005 0.000 0.298 917 F C 1.720 177.411 175.800 -0.182 0.000 1.112 917 F CA 1.501 59.427 58.000 -0.124 0.000 1.212 917 F CB -0.463 38.431 39.000 -0.176 0.000 0.975 917 F HN 0.154 nan 8.300 nan 0.000 0.476 918 F N 0.146 120.181 119.950 0.142 0.000 2.206 918 F HA -0.107 4.414 4.527 -0.010 0.000 0.298 918 F C 2.791 178.601 175.800 0.017 0.000 1.090 918 F CA 1.596 59.638 58.000 0.070 0.000 1.323 918 F CB -1.232 37.880 39.000 0.188 0.000 1.028 918 F HN 0.065 nan 8.300 nan 0.000 0.492 919 T N -3.836 110.828 114.554 0.184 0.000 2.995 919 T HA -0.077 4.268 4.350 -0.008 0.000 0.269 919 T C 1.770 176.485 174.700 0.026 0.000 1.091 919 T CA 1.357 63.518 62.100 0.101 0.000 1.128 919 T CB -0.476 68.441 68.868 0.082 0.000 0.891 919 T HN 0.083 nan 8.240 nan 0.000 0.492 920 S N 1.009 116.691 115.700 -0.030 0.000 2.593 920 S HA 0.166 4.631 4.470 -0.008 0.000 0.217 920 S C 0.765 175.289 174.600 -0.126 0.000 0.966 920 S CA -0.287 57.870 58.200 -0.073 0.000 0.914 920 S CB -0.125 63.028 63.200 -0.079 0.000 0.776 920 S HN 0.520 nan 8.310 nan 0.000 0.523 921 Q N 1.817 121.522 119.800 -0.158 0.000 2.432 921 Q HA 0.081 4.416 4.340 -0.008 0.000 0.264 921 Q C 0.257 176.210 176.000 -0.078 0.000 1.035 921 Q CA 0.287 55.991 55.803 -0.164 0.000 0.908 921 Q CB 0.280 28.940 28.738 -0.129 0.000 1.280 921 Q HN 0.450 nan 8.270 nan 0.000 0.455 922 Q N 1.213 120.968 119.800 -0.075 0.000 2.352 922 Q HA 0.262 4.597 4.340 -0.008 0.000 0.260 922 Q C -0.709 175.273 176.000 -0.029 0.000 0.976 922 Q CA -0.323 55.451 55.803 -0.047 0.000 0.881 922 Q CB 0.399 29.108 28.738 -0.047 0.000 1.235 922 Q HN 0.468 nan 8.270 nan 0.000 0.419 923 L N 0.000 121.208 121.223 -0.024 0.000 2.949 923 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 923 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 923 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 923 L HN 0.000 nan 8.230 nan 0.000 0.502