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 3bpr_1_A DATA FIRST_RESID 575 DATA SEQUENCE NKLEDVVIDR NLLILGKILG EGEFGSVMEG NLKQEDGTSL KVAVKTMKXX DATA SEQUENCE XXXXREIEEF LSEAACMKDF SHPNVIRLLG VCIEMSSXXX XXPMVILPFM DATA SEQUENCE KYGDLHTYLL YSRLETGPKH IPLQTLLKFM VDIALGMEYL SNRNFLHRDL DATA SEQUENCE AARNCMLRDD MTVCVADFGL SXXXXXXXXX XXXXXXXXPV KWIAIESLAD DATA SEQUENCE RVYTSKSDVW AFGVTMWEIA TRGMTPYPGV QNHEMYDYLL HGHRLKQPED DATA SEQUENCE CLDELYEIMY SCWRTDPLDR PTFSVLRLQL EKLLESLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 575 N HA 0.000 nan 4.740 nan 0.000 0.220 575 N C 0.000 175.502 175.510 -0.013 0.000 1.280 575 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 575 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 576 K N 0.207 120.597 120.400 -0.017 0.000 1.965 576 K HA 0.415 4.734 4.320 -0.001 0.000 0.214 576 K C 1.975 178.558 176.600 -0.028 0.000 1.046 576 K CA 1.478 57.752 56.287 -0.022 0.000 0.944 576 K CB -2.010 30.476 32.500 -0.024 0.000 0.726 576 K HN 1.602 nan 8.250 nan 0.000 0.441 577 L N 1.980 123.181 121.223 -0.037 0.000 2.400 577 L HA 0.691 5.031 4.340 -0.001 0.000 0.262 577 L C 1.787 178.634 176.870 -0.038 0.000 1.309 577 L CA 0.943 55.754 54.840 -0.048 0.000 1.186 577 L CB -1.945 nan 42.059 nan 0.000 1.375 577 L HN 0.754 nan 8.230 nan 0.000 0.433 578 E N -0.191 119.992 120.200 -0.028 0.000 2.508 578 E HA -0.003 4.347 4.350 -0.001 0.000 0.217 578 E C 1.450 178.040 176.600 -0.017 0.000 0.896 578 E CA 0.532 56.922 56.400 -0.018 0.000 1.118 578 E CB -0.088 29.606 29.700 -0.011 0.000 1.133 578 E HN 0.958 nan 8.360 nan 0.000 0.526 579 D N 0.166 120.552 120.400 -0.022 0.000 2.317 579 D HA -0.065 4.575 4.640 -0.001 0.000 0.211 579 D C 1.841 178.127 176.300 -0.025 0.000 0.966 579 D CA 1.031 55.019 54.000 -0.020 0.000 0.876 579 D CB 0.238 41.025 40.800 -0.022 0.000 0.927 579 D HN 0.243 nan 8.370 nan 0.000 0.519 580 V N 1.287 121.180 119.914 -0.036 0.000 2.392 580 V HA -0.136 3.983 4.120 -0.001 0.000 0.249 580 V C 1.093 177.172 176.094 -0.025 0.000 1.059 580 V CA 0.864 63.138 62.300 -0.045 0.000 1.051 580 V CB -0.107 31.671 31.823 -0.075 0.000 0.658 580 V HN 0.049 nan 8.190 nan 0.000 0.455 581 V N 1.894 121.800 119.914 -0.013 0.000 2.673 581 V HA 0.102 4.222 4.120 -0.001 0.000 0.303 581 V C 0.165 176.262 176.094 0.005 0.000 1.046 581 V CA 0.481 62.785 62.300 0.005 0.000 1.126 581 V CB 0.422 32.252 31.823 0.011 0.000 0.934 581 V HN 0.270 nan 8.190 nan 0.000 0.487 582 I N 3.028 123.605 120.570 0.012 0.000 2.441 582 I HA 0.310 4.479 4.170 -0.001 0.000 0.295 582 I C 0.131 176.256 176.117 0.012 0.000 0.994 582 I CA -0.685 60.621 61.300 0.010 0.000 1.144 582 I CB 1.732 39.739 38.000 0.012 0.000 1.314 582 I HN 0.514 nan 8.210 nan 0.000 0.445 583 D N 4.514 124.919 120.400 0.008 0.000 2.412 583 D HA -0.041 4.598 4.640 -0.001 0.000 0.257 583 D C 1.239 177.544 176.300 0.008 0.000 1.217 583 D CA 0.215 54.220 54.000 0.007 0.000 0.897 583 D CB 0.771 41.574 40.800 0.004 0.000 1.132 583 D HN 0.356 nan 8.370 nan 0.000 0.493 584 R N 4.032 124.538 120.500 0.009 0.000 2.185 584 R HA -0.203 4.136 4.340 -0.001 0.000 0.247 584 R C 1.421 177.724 176.300 0.005 0.000 1.159 584 R CA 1.987 58.092 56.100 0.009 0.000 0.988 584 R CB -0.313 29.992 30.300 0.009 0.000 0.871 584 R HN 0.625 nan 8.270 nan 0.000 0.458 585 N N -0.429 118.273 118.700 0.003 0.000 2.422 585 N HA -0.080 4.659 4.740 -0.001 0.000 0.181 585 N C 1.315 176.825 175.510 0.000 0.000 1.080 585 N CA 0.461 53.511 53.050 0.001 0.000 0.893 585 N CB -0.063 38.424 38.487 0.000 0.000 0.973 585 N HN 0.277 nan 8.380 nan 0.000 0.456 586 L N 0.401 121.625 121.223 0.001 0.000 2.549 586 L HA 0.089 4.429 4.340 -0.001 0.000 0.229 586 L C 0.393 177.263 176.870 0.000 0.000 1.158 586 L CA 0.324 55.164 54.840 0.001 0.000 0.842 586 L CB -0.111 41.949 42.059 0.003 0.000 0.952 586 L HN 0.204 nan 8.230 nan 0.000 0.452 587 L N 0.141 121.365 121.223 0.001 0.000 2.341 587 L HA 0.541 4.880 4.340 -0.001 0.000 0.278 587 L C -0.785 176.083 176.870 -0.004 0.000 1.005 587 L CA -0.213 54.627 54.840 0.000 0.000 0.818 587 L CB 1.557 43.620 42.059 0.006 0.000 1.259 587 L HN -0.247 nan 8.230 nan 0.000 0.418 588 I N 5.956 126.520 120.570 -0.010 0.000 2.466 588 I HA 0.398 4.568 4.170 -0.001 0.000 0.289 588 I C -0.428 175.678 176.117 -0.019 0.000 1.026 588 I CA -0.478 60.813 61.300 -0.014 0.000 1.078 588 I CB 1.737 39.726 38.000 -0.018 0.000 1.249 588 I HN 0.556 nan 8.210 nan 0.000 0.429 589 L N 4.718 125.931 121.223 -0.017 0.000 2.360 589 L HA 0.810 5.149 4.340 -0.001 0.000 0.271 589 L C 0.869 177.723 176.870 -0.027 0.000 1.057 589 L CA -0.307 54.522 54.840 -0.018 0.000 0.803 589 L CB 1.698 43.752 42.059 -0.009 0.000 1.207 589 L HN 0.731 nan 8.230 nan 0.000 0.445 590 G N 0.401 109.180 108.800 -0.034 0.000 3.211 590 G HA2 0.331 4.290 3.960 -0.001 0.000 0.167 590 G HA3 0.331 4.290 3.960 -0.001 0.000 0.167 590 G C -0.806 174.079 174.900 -0.025 0.000 1.212 590 G CA -0.437 44.639 45.100 -0.039 0.000 0.928 590 G HN 0.312 nan 8.290 nan 0.000 0.607 591 K N -0.489 119.895 120.400 -0.026 0.000 2.336 591 K HA 0.286 4.605 4.320 -0.001 0.000 0.262 591 K C 0.228 176.831 176.600 0.005 0.000 0.992 591 K CA -0.306 55.976 56.287 -0.009 0.000 0.927 591 K CB 0.928 33.424 32.500 -0.007 0.000 0.956 591 K HN 0.363 nan 8.250 nan 0.000 0.495 592 I N 1.964 122.543 120.570 0.014 0.000 2.529 592 I HA 0.079 4.249 4.170 -0.001 0.000 0.284 592 I C 1.270 177.412 176.117 0.042 0.000 1.082 592 I CA 0.165 61.480 61.300 0.026 0.000 1.406 592 I CB 0.514 38.528 38.000 0.022 0.000 1.405 592 I HN 0.476 nan 8.210 nan 0.000 0.548 593 L N 5.384 126.641 121.223 0.057 0.000 2.664 593 L HA 0.485 4.825 4.340 -0.001 0.000 0.233 593 L C 0.750 177.660 176.870 0.067 0.000 1.113 593 L CA -0.153 54.734 54.840 0.079 0.000 0.896 593 L CB -0.080 42.052 42.059 0.120 0.000 1.163 593 L HN 0.797 nan 8.230 nan 0.000 0.497 594 G N 0.181 109.011 108.800 0.050 0.000 2.384 594 G HA2 0.326 4.286 3.960 -0.001 0.000 0.300 594 G HA3 0.326 4.286 3.960 -0.001 0.000 0.300 594 G C -1.667 173.251 174.900 0.029 0.000 1.582 594 G CA -0.616 44.509 45.100 0.041 0.000 0.875 594 G HN -0.024 nan 8.290 nan 0.000 0.628 595 E N -0.089 120.125 120.200 0.024 0.000 2.316 595 E HA 0.525 4.875 4.350 -0.001 0.000 0.254 595 E C 0.269 176.876 176.600 0.013 0.000 0.902 595 E CA -0.719 55.690 56.400 0.016 0.000 0.801 595 E CB 2.059 31.768 29.700 0.015 0.000 1.270 595 E HN 0.765 nan 8.360 nan 0.000 0.414 596 G N 0.996 109.800 108.800 0.007 0.000 2.488 596 G HA2 0.390 4.349 3.960 -0.001 0.000 0.318 596 G HA3 0.390 4.349 3.960 -0.001 0.000 0.318 596 G C 0.902 175.802 174.900 0.000 0.000 1.188 596 G CA 0.159 45.260 45.100 0.002 0.000 0.944 596 G HN 0.550 nan 8.290 nan 0.000 0.495 597 E N -0.973 119.227 120.200 0.000 0.000 2.114 597 E HA -0.093 4.257 4.350 -0.001 0.000 0.199 597 E C 2.461 179.057 176.600 -0.006 0.000 1.008 597 E CA 2.673 59.072 56.400 -0.001 0.000 0.810 597 E CB -1.281 28.419 29.700 0.000 0.000 0.739 597 E HN 1.071 nan 8.360 nan 0.000 0.456 598 F N 0.502 120.447 119.950 -0.009 0.000 1.988 598 F HA 0.368 4.894 4.527 -0.001 0.000 0.296 598 F C 2.089 177.879 175.800 -0.016 0.000 1.178 598 F CA 2.033 60.025 58.000 -0.014 0.000 1.174 598 F CB -1.039 37.953 39.000 -0.013 0.000 0.963 598 F HN 0.652 nan 8.300 nan 0.000 0.489 599 G N -1.792 107.001 108.800 -0.012 0.000 3.259 599 G HA2 0.536 4.495 3.960 -0.001 0.000 0.178 599 G HA3 0.536 4.495 3.960 -0.001 0.000 0.178 599 G C -0.603 174.296 174.900 -0.002 0.000 1.129 599 G CA 0.355 45.448 45.100 -0.011 0.000 0.816 599 G HN 1.493 nan 8.290 nan 0.000 0.634 600 S N -1.661 114.040 115.700 0.002 0.000 2.546 600 S HA 0.583 5.052 4.470 -0.001 0.000 0.272 600 S C -1.337 173.273 174.600 0.017 0.000 1.140 600 S CA -0.615 57.591 58.200 0.010 0.000 0.920 600 S CB 1.648 64.854 63.200 0.009 0.000 1.083 600 S HN 1.339 nan 8.310 nan 0.000 0.476 601 V N 4.875 124.804 119.914 0.026 0.000 2.439 601 V HA 0.719 4.838 4.120 -0.001 0.000 0.282 601 V C -0.785 175.337 176.094 0.046 0.000 1.039 601 V CA -0.522 61.801 62.300 0.038 0.000 0.913 601 V CB 1.147 32.995 31.823 0.042 0.000 0.983 601 V HN 1.040 nan 8.190 nan 0.000 0.460 602 M N 5.233 124.861 119.600 0.048 0.000 2.530 602 M HA 0.512 4.991 4.480 -0.001 0.000 0.307 602 M C -0.558 175.768 176.300 0.045 0.000 1.161 602 M CA -0.683 54.640 55.300 0.039 0.000 0.903 602 M CB 2.377 34.988 32.600 0.019 0.000 1.711 602 M HN 0.824 nan 8.290 nan 0.000 0.451 603 E N 0.671 120.878 120.200 0.012 0.000 2.366 603 E HA 0.730 5.080 4.350 -0.001 0.000 0.266 603 E C -0.091 176.463 176.600 -0.076 0.000 1.051 603 E CA -0.665 55.694 56.400 -0.068 0.000 0.884 603 E CB 0.960 30.544 29.700 -0.194 0.000 1.006 603 E HN 0.760 nan 8.360 nan 0.000 0.417 604 G N 1.052 109.793 108.800 -0.099 0.000 2.550 604 G HA2 0.357 4.316 3.960 -0.001 0.000 0.293 604 G HA3 0.357 4.316 3.960 -0.001 0.000 0.293 604 G C -1.567 173.289 174.900 -0.073 0.000 1.402 604 G CA -1.062 43.996 45.100 -0.070 0.000 0.784 604 G HN 0.438 nan 8.290 nan 0.000 0.482 605 N N -0.499 118.172 118.700 -0.048 0.000 2.342 605 N HA 0.614 5.353 4.740 -0.001 0.000 0.293 605 N C -1.283 174.217 175.510 -0.017 0.000 1.026 605 N CA -0.469 52.558 53.050 -0.038 0.000 0.857 605 N CB 2.294 40.757 38.487 -0.040 0.000 1.256 605 N HN 0.501 nan 8.380 nan 0.000 0.484 606 L N 0.978 122.196 121.223 -0.008 0.000 2.313 606 L HA 0.662 5.002 4.340 -0.001 0.000 0.283 606 L C 0.122 176.992 176.870 -0.001 0.000 1.013 606 L CA -0.586 54.254 54.840 0.000 0.000 0.816 606 L CB 0.551 42.616 42.059 0.009 0.000 1.236 606 L HN 0.536 nan 8.230 nan 0.000 0.419 607 K N 4.012 124.411 120.400 -0.002 0.000 2.205 607 K HA 0.647 4.967 4.320 -0.001 0.000 0.279 607 K C -0.408 176.193 176.600 0.001 0.000 1.027 607 K CA -0.354 55.932 56.287 -0.002 0.000 0.932 607 K CB 0.662 33.160 32.500 -0.003 0.000 1.032 607 K HN 0.817 nan 8.250 nan 0.000 0.466 608 Q N 0.174 119.974 119.800 0.001 0.000 2.712 608 Q HA 0.282 4.621 4.340 -0.001 0.000 0.267 608 Q C 0.433 176.433 176.000 0.001 0.000 1.062 608 Q CA -0.824 54.980 55.803 0.002 0.000 0.888 608 Q CB 1.199 29.939 28.738 0.003 0.000 1.374 608 Q HN 0.759 nan 8.270 nan 0.000 0.498 609 E N 0.733 120.933 120.200 0.001 0.000 2.051 609 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 609 E C 1.145 177.744 176.600 -0.000 0.000 0.991 609 E CA 1.330 57.730 56.400 -0.000 0.000 0.799 609 E CB -0.048 29.651 29.700 -0.000 0.000 0.748 609 E HN 0.525 nan 8.360 nan 0.000 0.449 610 D N -1.143 119.257 120.400 0.000 0.000 2.244 610 D HA -0.244 4.395 4.640 -0.001 0.000 0.197 610 D C 1.473 177.773 176.300 -0.000 0.000 1.006 610 D CA 1.890 55.890 54.000 0.000 0.000 0.888 610 D CB -0.185 40.615 40.800 0.001 0.000 0.912 610 D HN 0.408 nan 8.370 nan 0.000 0.452 611 G N -0.801 107.998 108.800 -0.001 0.000 2.336 611 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.233 611 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.233 611 G C 0.695 175.593 174.900 -0.002 0.000 1.053 611 G CA 0.990 46.089 45.100 -0.002 0.000 0.625 611 G HN 0.655 nan 8.290 nan 0.000 0.511 612 T N -0.224 114.330 114.554 -0.001 0.000 2.856 612 T HA 0.595 4.945 4.350 -0.001 0.000 0.306 612 T C 0.406 175.104 174.700 -0.002 0.000 1.062 612 T CA 0.854 62.953 62.100 -0.002 0.000 1.083 612 T CB 1.643 70.511 68.868 0.000 0.000 0.984 612 T HN 0.632 nan 8.240 nan 0.000 0.542 613 S N 0.928 116.626 115.700 -0.004 0.000 2.593 613 S HA 0.679 5.148 4.470 -0.001 0.000 0.297 613 S C -0.793 173.805 174.600 -0.003 0.000 1.112 613 S CA -0.822 57.375 58.200 -0.006 0.000 1.043 613 S CB 1.128 64.320 63.200 -0.012 0.000 1.054 613 S HN 0.761 nan 8.310 nan 0.000 0.516 614 L N 2.480 123.703 121.223 0.000 0.000 2.365 614 L HA 0.634 4.973 4.340 -0.001 0.000 0.273 614 L C -0.681 176.193 176.870 0.007 0.000 1.000 614 L CA -0.684 54.162 54.840 0.010 0.000 0.819 614 L CB 1.499 43.569 42.059 0.019 0.000 1.284 614 L HN 0.394 nan 8.230 nan 0.000 0.418 615 K N 3.151 123.560 120.400 0.014 0.000 2.368 615 K HA 0.550 4.870 4.320 -0.001 0.000 0.282 615 K C -0.937 175.710 176.600 0.079 0.000 1.035 615 K CA -0.009 56.275 56.287 -0.004 0.000 0.973 615 K CB 0.537 33.025 32.500 -0.021 0.000 0.957 615 K HN 0.483 nan 8.250 nan 0.000 0.474 616 V N 0.187 120.132 119.914 0.051 0.000 3.102 616 V HA 0.940 5.059 4.120 -0.001 0.000 0.312 616 V C -0.896 175.286 176.094 0.148 0.000 1.135 616 V CA -1.174 61.193 62.300 0.112 0.000 1.022 616 V CB 1.808 33.666 31.823 0.059 0.000 1.056 616 V HN 0.729 nan 8.190 nan 0.000 0.436 617 A N 1.481 124.405 122.820 0.174 0.000 2.342 617 A HA 0.876 5.196 4.320 -0.001 0.000 0.323 617 A C -0.775 176.862 177.584 0.088 0.000 1.125 617 A CA -0.697 51.437 52.037 0.161 0.000 0.785 617 A CB 1.678 20.795 19.000 0.194 0.000 1.221 617 A HN 1.429 nan 8.150 nan 0.000 0.463 618 V N 3.093 123.048 119.914 0.068 0.000 2.350 618 V HA 0.323 4.443 4.120 -0.001 0.000 0.285 618 V C 0.015 176.135 176.094 0.044 0.000 1.014 618 V CA -0.550 61.780 62.300 0.050 0.000 0.831 618 V CB 1.236 33.080 31.823 0.035 0.000 1.000 618 V HN 0.873 nan 8.190 nan 0.000 0.433 619 K N 3.144 123.571 120.400 0.046 0.000 2.211 619 K HA 0.591 4.911 4.320 -0.001 0.000 0.275 619 K C 0.131 176.751 176.600 0.034 0.000 1.024 619 K CA -0.314 55.996 56.287 0.038 0.000 0.887 619 K CB 1.534 34.059 32.500 0.040 0.000 1.084 619 K HN 0.861 nan 8.250 nan 0.000 0.463 620 T N 1.388 115.951 114.554 0.015 0.000 2.855 620 T HA 0.683 5.032 4.350 -0.001 0.000 0.281 620 T C 0.061 174.746 174.700 -0.025 0.000 1.007 620 T CA -0.945 61.152 62.100 -0.005 0.000 1.009 620 T CB 1.067 69.931 68.868 -0.007 0.000 0.983 620 T HN 0.635 nan 8.240 nan 0.000 0.455 621 M N -0.469 119.094 119.600 -0.062 0.000 3.372 621 M HA 0.934 5.413 4.480 -0.001 0.000 0.292 621 M C -0.783 175.446 176.300 -0.118 0.000 1.391 621 M CA -1.365 53.883 55.300 -0.087 0.000 0.786 621 M CB 0.804 33.341 32.600 -0.105 0.000 1.798 621 M HN 0.853 nan 8.290 nan 0.000 0.442 630 E N 1.797 122.002 120.200 0.009 0.000 1.985 630 E HA 0.123 4.473 4.350 -0.001 0.000 0.268 630 E C 0.571 177.194 176.600 0.038 0.000 1.219 630 E CA 0.039 56.452 56.400 0.021 0.000 0.942 630 E CB 0.203 29.915 29.700 0.020 0.000 1.045 630 E HN 0.005 nan 8.360 nan 0.000 0.413 631 I N 3.366 123.964 120.570 0.048 0.000 3.339 631 I HA -0.074 4.095 4.170 -0.001 0.000 0.285 631 I C 2.414 178.615 176.117 0.140 0.000 1.201 631 I CA 1.267 62.617 61.300 0.084 0.000 1.434 631 I CB -0.360 37.673 38.000 0.055 0.000 1.152 631 I HN 0.756 nan 8.210 nan 0.000 0.443 632 E N 0.793 121.046 120.200 0.089 0.000 2.113 632 E HA -0.419 3.930 4.350 -0.001 0.000 0.210 632 E C 2.041 178.685 176.600 0.073 0.000 1.040 632 E CA 2.948 59.391 56.400 0.071 0.000 0.847 632 E CB -1.515 28.208 29.700 0.039 0.000 0.755 632 E HN 0.836 nan 8.360 nan 0.000 0.459 633 E N -0.432 119.812 120.200 0.074 0.000 2.108 633 E HA -0.204 4.146 4.350 -0.001 0.000 0.203 633 E C 1.967 178.620 176.600 0.089 0.000 1.022 633 E CA 1.961 58.401 56.400 0.067 0.000 0.823 633 E CB -1.177 28.564 29.700 0.069 0.000 0.744 633 E HN 0.918 nan 8.360 nan 0.000 0.456 634 F N 1.518 121.472 119.950 0.006 0.000 2.095 634 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 634 F C 2.842 178.646 175.800 0.007 0.000 1.104 634 F CA 3.045 61.051 58.000 0.011 0.000 1.232 634 F CB -0.626 38.381 39.000 0.011 0.000 0.987 634 F HN 0.339 nan 8.300 nan 0.000 0.475 635 L N -0.310 120.831 121.223 -0.136 0.000 2.079 635 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 635 L C 2.517 179.233 176.870 -0.257 0.000 1.081 635 L CA 2.654 57.343 54.840 -0.252 0.000 0.752 635 L CB -1.980 40.063 42.059 -0.026 0.000 0.896 635 L HN 0.438 nan 8.230 nan 0.000 0.433 636 S N -0.840 114.765 115.700 -0.159 0.000 2.382 636 S HA -0.204 4.266 4.470 -0.001 0.000 0.228 636 S C 1.860 176.353 174.600 -0.178 0.000 1.027 636 S CA 1.222 59.342 58.200 -0.134 0.000 0.991 636 S CB -0.439 62.717 63.200 -0.072 0.000 0.823 636 S HN 0.848 nan 8.310 nan 0.000 0.469 637 E N 1.997 122.077 120.200 -0.200 0.000 2.038 637 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 637 E C 2.468 178.902 176.600 -0.277 0.000 1.000 637 E CA 1.295 57.584 56.400 -0.185 0.000 0.803 637 E CB -0.418 29.200 29.700 -0.136 0.000 0.750 637 E HN 0.558 nan 8.360 nan 0.000 0.448 638 A N 1.673 124.259 122.820 -0.390 0.000 1.940 638 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 638 A C 2.435 179.858 177.584 -0.269 0.000 1.176 638 A CA 1.827 53.667 52.037 -0.328 0.000 0.631 638 A CB -0.591 18.174 19.000 -0.391 0.000 0.814 638 A HN 0.299 nan 8.150 nan 0.000 0.446 639 A N -1.149 121.521 122.820 -0.250 0.000 1.877 639 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 639 A C 2.393 179.813 177.584 -0.273 0.000 1.186 639 A CA 1.631 53.542 52.037 -0.209 0.000 0.620 639 A CB -1.403 17.502 19.000 -0.159 0.000 0.822 639 A HN 0.659 nan 8.150 nan 0.000 0.443 640 C N -0.803 118.302 119.300 -0.325 0.000 2.440 640 C HA -0.154 4.305 4.460 -0.001 0.000 0.282 640 C C 2.771 177.245 174.990 -0.860 0.000 1.223 640 C CA 1.719 60.452 59.018 -0.474 0.000 1.744 640 C CB -1.328 26.177 27.740 -0.391 0.000 2.061 640 C HN 0.656 nan 8.230 nan 0.000 0.456 641 M N 0.458 119.499 119.600 -0.932 0.000 2.103 641 M HA -0.270 4.210 4.480 -0.001 0.000 0.255 641 M C 2.188 178.100 176.300 -0.646 0.000 1.074 641 M CA 2.392 57.041 55.300 -1.084 0.000 1.090 641 M CB -0.611 31.734 32.600 -0.426 0.000 1.325 641 M HN 0.406 nan 8.290 nan 0.000 0.403 642 K N 0.006 120.184 120.400 -0.371 0.000 2.218 642 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 642 K C 1.129 177.617 176.600 -0.187 0.000 1.046 642 K CA 1.605 57.774 56.287 -0.198 0.000 0.933 642 K CB -0.066 32.347 32.500 -0.145 0.000 0.728 642 K HN 0.277 nan 8.250 nan 0.000 0.454 643 D N -0.382 119.833 120.400 -0.308 0.000 2.269 643 D HA -0.052 4.587 4.640 -0.001 0.000 0.208 643 D C -0.152 176.137 176.300 -0.017 0.000 0.963 643 D CA 0.397 54.287 54.000 -0.184 0.000 0.864 643 D CB -0.010 40.664 40.800 -0.210 0.000 0.936 643 D HN -0.003 nan 8.370 nan 0.000 0.505 644 F N 0.804 120.724 119.950 -0.050 0.000 2.602 644 F HA 0.136 4.663 4.527 -0.001 0.000 0.385 644 F C 1.106 176.926 175.800 0.034 0.000 1.063 644 F CA -0.450 57.579 58.000 0.048 0.000 1.233 644 F CB 0.164 39.126 39.000 -0.063 0.000 1.067 644 F HN -0.345 nan 8.300 nan 0.000 0.564 645 S N 4.195 120.049 115.700 0.257 0.000 2.721 645 S HA 0.391 4.860 4.470 -0.001 0.000 0.264 645 S C -1.497 172.949 174.600 -0.256 0.000 1.161 645 S CA -0.378 57.835 58.200 0.021 0.000 1.113 645 S CB -0.006 63.228 63.200 0.058 0.000 1.079 645 S HN 0.772 nan 8.310 nan 0.000 0.479 646 H N 4.829 123.651 119.070 -0.414 0.000 3.123 646 H HA 0.325 4.880 4.556 -0.001 0.000 0.346 646 H C -2.672 172.500 175.328 -0.260 0.000 1.138 646 H CA -1.069 54.663 56.048 -0.526 0.000 1.273 646 H CB 2.459 31.569 29.762 -1.087 0.000 1.926 646 H HN 0.377 nan 8.280 nan 0.000 0.524 647 P HA -0.035 nan 4.420 nan 0.000 0.225 647 P C 0.047 177.402 177.300 0.092 0.000 1.148 647 P CA 0.944 64.029 63.100 -0.024 0.000 0.779 647 P CB 0.450 32.099 31.700 -0.084 0.000 0.780 648 N N -0.954 117.908 118.700 0.269 0.000 2.214 648 N HA 0.157 4.896 4.740 -0.001 0.000 0.214 648 N C -0.685 174.832 175.510 0.012 0.000 1.132 648 N CA -0.140 52.977 53.050 0.111 0.000 0.856 648 N CB 0.705 39.240 38.487 0.081 0.000 1.020 648 N HN -0.071 nan 8.380 nan 0.000 0.509 649 V N 1.164 121.093 119.914 0.024 0.000 2.638 649 V HA 0.324 4.444 4.120 -0.001 0.000 0.306 649 V C -0.055 176.111 176.094 0.120 0.000 1.052 649 V CA -1.076 61.257 62.300 0.055 0.000 0.885 649 V CB 2.446 34.236 31.823 -0.054 0.000 0.999 649 V HN 0.110 nan 8.190 nan 0.000 0.424 650 I N 3.933 124.617 120.570 0.190 0.000 2.813 650 I HA 0.403 4.572 4.170 -0.001 0.000 0.287 650 I C 0.865 177.119 176.117 0.227 0.000 1.196 650 I CA 0.418 61.812 61.300 0.156 0.000 1.421 650 I CB 0.579 38.624 38.000 0.075 0.000 1.365 650 I HN 0.867 nan 8.210 nan 0.000 0.591 651 R N 7.800 128.386 120.500 0.144 0.000 2.215 651 R HA 0.459 4.799 4.340 -0.001 0.000 0.336 651 R C -0.909 175.460 176.300 0.116 0.000 0.996 651 R CA -0.632 55.549 56.100 0.135 0.000 0.847 651 R CB 0.727 31.073 30.300 0.077 0.000 1.127 651 R HN 0.753 nan 8.270 nan 0.000 0.465 652 L N 3.014 124.318 121.223 0.135 0.000 2.462 652 L HA 0.252 4.591 4.340 -0.001 0.000 0.272 652 L C 0.611 177.504 176.870 0.038 0.000 1.166 652 L CA -0.006 54.887 54.840 0.088 0.000 0.880 652 L CB 0.677 42.791 42.059 0.091 0.000 1.142 652 L HN 0.835 nan 8.230 nan 0.000 0.473 653 L N 5.305 126.549 121.223 0.034 0.000 2.375 653 L HA 0.422 4.762 4.340 -0.001 0.000 0.215 653 L C 1.008 177.882 176.870 0.007 0.000 1.108 653 L CA 0.550 55.402 54.840 0.021 0.000 0.830 653 L CB -0.295 41.781 42.059 0.028 0.000 0.959 653 L HN 0.937 nan 8.230 nan 0.000 0.457 654 G N -0.493 108.312 108.800 0.008 0.000 2.359 654 G HA2 0.291 4.251 3.960 -0.001 0.000 0.293 654 G HA3 0.291 4.251 3.960 -0.001 0.000 0.293 654 G C -1.657 173.255 174.900 0.020 0.000 1.300 654 G CA -0.257 44.843 45.100 -0.000 0.000 0.888 654 G HN -0.094 nan 8.290 nan 0.000 0.541 655 V N -3.206 116.723 119.914 0.025 0.000 2.823 655 V HA 0.866 4.986 4.120 -0.001 0.000 0.312 655 V C 0.082 176.214 176.094 0.063 0.000 1.072 655 V CA -1.031 61.309 62.300 0.066 0.000 0.937 655 V CB 1.228 33.115 31.823 0.107 0.000 1.013 655 V HN 1.235 nan 8.190 nan 0.000 0.430 656 C N 3.129 122.473 119.300 0.073 0.000 2.562 656 C HA 0.822 5.281 4.460 -0.001 0.000 0.332 656 C C -0.234 174.792 174.990 0.060 0.000 1.201 656 C CA -0.389 58.661 59.018 0.053 0.000 1.803 656 C CB 1.172 28.934 27.740 0.037 0.000 2.328 656 C HN 0.882 nan 8.230 nan 0.000 0.500 657 I N 2.061 122.656 120.570 0.042 0.000 2.497 657 I HA 0.260 4.429 4.170 -0.001 0.000 0.284 657 I C -0.462 175.665 176.117 0.017 0.000 1.060 657 I CA -0.019 61.300 61.300 0.032 0.000 1.071 657 I CB 1.279 39.303 38.000 0.039 0.000 1.216 657 I HN 0.599 nan 8.210 nan 0.000 0.442 658 E N 6.884 127.089 120.200 0.008 0.000 2.089 658 E HA 0.353 4.702 4.350 -0.001 0.000 0.284 658 E C -0.433 176.166 176.600 -0.002 0.000 1.023 658 E CA -0.770 55.631 56.400 0.002 0.000 0.819 658 E CB 1.067 30.767 29.700 -0.001 0.000 1.076 658 E HN 0.401 nan 8.360 nan 0.000 0.396 659 M N 1.837 121.436 119.600 -0.000 0.000 2.261 659 M HA -0.060 4.419 4.480 -0.001 0.000 0.350 659 M C 0.679 176.975 176.300 -0.007 0.000 1.343 659 M CA 0.460 55.759 55.300 -0.002 0.000 1.003 659 M CB 0.386 32.986 32.600 0.000 0.000 1.848 659 M HN 0.351 nan 8.290 nan 0.000 0.456 660 S N 3.110 118.804 115.700 -0.010 0.000 2.560 660 S HA 0.275 4.745 4.470 -0.001 0.000 0.323 660 S C 0.730 175.324 174.600 -0.009 0.000 1.191 660 S CA -0.025 58.167 58.200 -0.013 0.000 1.231 660 S CB -0.712 62.478 63.200 -0.017 0.000 1.224 660 S HN 0.791 nan 8.310 nan 0.000 0.545 668 M N 1.852 121.491 119.600 0.065 0.000 2.263 668 M HA 0.480 4.960 4.480 -0.001 0.000 0.295 668 M C 0.336 176.708 176.300 0.121 0.000 1.028 668 M CA -1.079 54.265 55.300 0.072 0.000 0.921 668 M CB 2.865 35.491 32.600 0.044 0.000 1.601 668 M HN 0.250 nan 8.290 nan 0.000 0.440 669 V N 1.454 121.451 119.914 0.138 0.000 2.732 669 V HA 0.585 4.704 4.120 -0.001 0.000 0.297 669 V C -0.413 175.728 176.094 0.079 0.000 1.060 669 V CA -0.551 61.824 62.300 0.126 0.000 1.038 669 V CB 0.884 32.795 31.823 0.145 0.000 1.003 669 V HN 0.674 nan 8.190 nan 0.000 0.481 670 I N 5.391 126.000 120.570 0.064 0.000 2.362 670 I HA 0.621 4.790 4.170 -0.001 0.000 0.289 670 I C -0.244 175.905 176.117 0.052 0.000 0.994 670 I CA -0.599 60.732 61.300 0.053 0.000 1.158 670 I CB 0.891 38.916 38.000 0.042 0.000 1.315 670 I HN 0.644 nan 8.210 nan 0.000 0.451 671 L N 7.385 128.643 121.223 0.057 0.000 2.371 671 L HA 0.593 4.933 4.340 -0.001 0.000 0.262 671 L C -2.386 174.527 176.870 0.072 0.000 1.006 671 L CA -1.767 53.107 54.840 0.056 0.000 0.818 671 L CB 2.516 44.599 42.059 0.040 0.000 1.354 671 L HN 0.322 nan 8.230 nan 0.000 0.415 672 P HA -0.060 nan 4.420 nan 0.000 0.265 672 P C -0.771 176.598 177.300 0.115 0.000 1.193 672 P CA 0.073 63.224 63.100 0.084 0.000 0.765 672 P CB 0.293 32.025 31.700 0.052 0.000 0.823 673 F N 4.194 124.140 119.950 -0.006 0.000 2.484 673 F HA 0.235 4.762 4.527 -0.001 0.000 0.360 673 F C 0.186 175.975 175.800 -0.019 0.000 1.101 673 F CA -0.022 57.971 58.000 -0.011 0.000 1.251 673 F CB 0.405 39.396 39.000 -0.015 0.000 1.132 673 F HN 0.129 nan 8.300 nan 0.000 0.570 674 M N 7.728 126.895 119.600 -0.722 0.000 2.043 674 M HA 0.181 4.660 4.480 -0.001 0.000 0.322 674 M C 0.696 176.450 176.300 -0.911 0.000 0.962 674 M CA -0.537 54.419 55.300 -0.573 0.000 0.927 674 M CB 1.618 34.037 32.600 -0.301 0.000 1.466 674 M HN 0.745 nan 8.290 nan 0.000 0.412 675 K N 1.248 121.203 120.400 -0.742 0.000 2.211 675 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 675 K C 0.540 176.939 176.600 -0.334 0.000 1.050 675 K CA 1.703 57.657 56.287 -0.555 0.000 0.945 675 K CB -0.156 32.166 32.500 -0.296 0.000 0.732 675 K HN 0.411 nan 8.250 nan 0.000 0.451 676 Y N 1.503 121.728 120.300 -0.125 0.000 2.561 676 Y HA 0.158 4.707 4.550 -0.001 0.000 0.291 676 Y C 1.602 177.498 175.900 -0.007 0.000 1.141 676 Y CA 0.330 58.417 58.100 -0.021 0.000 1.303 676 Y CB -0.353 38.069 38.460 -0.063 0.000 1.015 676 Y HN 0.447 nan 8.280 nan 0.000 0.547 677 G N 0.681 109.482 108.800 0.001 0.000 2.593 677 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.237 677 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.237 677 G C -0.609 174.286 174.900 -0.009 0.000 1.312 677 G CA -0.279 44.816 45.100 -0.008 0.000 0.896 677 G HN 0.340 nan 8.290 nan 0.000 0.574 678 D N 0.083 120.489 120.400 0.009 0.000 2.283 678 D HA 0.356 4.995 4.640 -0.001 0.000 0.248 678 D C 1.636 177.935 176.300 -0.002 0.000 1.072 678 D CA -0.268 53.725 54.000 -0.011 0.000 0.929 678 D CB 1.842 42.644 40.800 0.003 0.000 1.182 678 D HN 0.644 nan 8.370 nan 0.000 0.433 679 L N 1.472 122.664 121.223 -0.052 0.000 2.131 679 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 679 L C 2.260 179.140 176.870 0.016 0.000 1.092 679 L CA 1.611 56.386 54.840 -0.110 0.000 0.759 679 L CB -0.900 41.035 42.059 -0.206 0.000 0.903 679 L HN 0.645 nan 8.230 nan 0.000 0.435 680 H N -1.161 117.885 119.070 -0.041 0.000 2.321 680 H HA -0.138 4.417 4.556 -0.001 0.000 0.300 680 H C 1.520 176.810 175.328 -0.064 0.000 1.087 680 H CA 1.887 57.923 56.048 -0.020 0.000 1.319 680 H CB 0.247 30.006 29.762 -0.005 0.000 1.379 680 H HN 0.385 nan 8.280 nan 0.000 0.501 681 T N 0.055 114.522 114.554 -0.144 0.000 2.995 681 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 681 T C 1.595 175.995 174.700 -0.500 0.000 1.091 681 T CA 0.888 62.745 62.100 -0.404 0.000 1.128 681 T CB -0.427 68.254 68.868 -0.312 0.000 0.891 681 T HN 0.413 nan 8.240 nan 0.000 0.492 682 Y N 1.528 121.672 120.300 -0.259 0.000 2.286 682 Y HA 0.104 4.654 4.550 -0.001 0.000 0.293 682 Y C 1.876 177.727 175.900 -0.081 0.000 1.124 682 Y CA 0.831 58.879 58.100 -0.087 0.000 1.178 682 Y CB -0.304 38.121 38.460 -0.057 0.000 1.010 682 Y HN 0.078 nan 8.280 nan 0.000 0.536 683 L N -0.500 120.727 121.223 0.007 0.000 2.046 683 L HA -0.260 4.080 4.340 -0.001 0.000 0.208 683 L C 2.357 179.139 176.870 -0.146 0.000 1.077 683 L CA 1.266 56.088 54.840 -0.030 0.000 0.747 683 L CB -0.686 41.368 42.059 -0.007 0.000 0.896 683 L HN 0.273 nan 8.230 nan 0.000 0.432 684 L N -1.585 119.486 121.223 -0.253 0.000 1.994 684 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 684 L C 2.588 179.384 176.870 -0.124 0.000 1.071 684 L CA 1.659 56.359 54.840 -0.234 0.000 0.745 684 L CB -0.857 40.998 42.059 -0.340 0.000 0.892 684 L HN 0.204 nan 8.230 nan 0.000 0.431 685 Y N 0.296 120.496 120.300 -0.167 0.000 2.193 685 Y HA -0.334 4.215 4.550 -0.001 0.000 0.285 685 Y C 3.084 178.859 175.900 -0.209 0.000 1.166 685 Y CA 1.020 59.012 58.100 -0.180 0.000 1.181 685 Y CB -0.340 37.987 38.460 -0.222 0.000 0.976 685 Y HN 0.370 nan 8.280 nan 0.000 0.520 686 S N 0.623 116.250 115.700 -0.122 0.000 2.469 686 S HA -0.131 4.338 4.470 -0.001 0.000 0.238 686 S C 1.556 176.123 174.600 -0.056 0.000 0.998 686 S CA 0.582 58.695 58.200 -0.145 0.000 0.957 686 S CB -0.258 62.827 63.200 -0.191 0.000 0.764 686 S HN 0.392 nan 8.310 nan 0.000 0.514 687 R N 0.519 120.998 120.500 -0.035 0.000 2.313 687 R HA 0.330 4.669 4.340 -0.001 0.000 0.199 687 R C -0.150 176.159 176.300 0.014 0.000 0.958 687 R CA 0.159 56.258 56.100 -0.002 0.000 1.047 687 R CB -0.322 29.970 30.300 -0.014 0.000 0.955 687 R HN 0.455 nan 8.270 nan 0.000 0.481 688 L N 1.057 122.289 121.223 0.015 0.000 2.334 688 L HA 0.312 4.652 4.340 -0.001 0.000 0.273 688 L C 0.618 177.488 176.870 -0.000 0.000 1.013 688 L CA -1.015 53.834 54.840 0.015 0.000 0.816 688 L CB 1.457 43.535 42.059 0.032 0.000 1.278 688 L HN -0.139 nan 8.230 nan 0.000 0.431 689 E N 0.727 120.926 120.200 -0.002 0.000 2.442 689 E HA -0.001 4.348 4.350 -0.001 0.000 0.260 689 E C 1.094 177.678 176.600 -0.026 0.000 1.148 689 E CA 1.147 57.541 56.400 -0.010 0.000 0.976 689 E CB 0.512 30.208 29.700 -0.007 0.000 0.967 689 E HN 0.930 nan 8.360 nan 0.000 0.454 690 T N -2.282 112.254 114.554 -0.030 0.000 11.562 690 T HA -0.234 4.115 4.350 -0.001 0.000 0.412 690 T C 0.862 175.518 174.700 -0.074 0.000 1.498 690 T CA 1.540 63.612 62.100 -0.046 0.000 2.462 690 T CB -1.901 66.936 68.868 -0.051 0.000 2.836 690 T HN 0.763 nan 8.240 nan 0.000 0.936 691 G N 3.344 112.088 108.800 -0.094 0.000 2.599 691 G HA2 0.553 4.513 3.960 -0.001 0.000 0.264 691 G HA3 0.553 4.513 3.960 -0.001 0.000 0.264 691 G C -2.283 172.559 174.900 -0.097 0.000 1.200 691 G CA -0.728 44.293 45.100 -0.132 0.000 0.896 691 G HN 0.618 nan 8.290 nan 0.000 0.536 692 P HA 0.132 nan 4.420 nan 0.000 0.264 692 P C 0.557 177.813 177.300 -0.073 0.000 1.156 692 P CA 0.459 63.485 63.100 -0.124 0.000 0.756 692 P CB -0.154 31.326 31.700 -0.367 0.000 0.764 693 K N 2.495 122.890 120.400 -0.009 0.000 2.402 693 K HA -0.097 4.222 4.320 -0.001 0.000 0.265 693 K C 0.393 177.023 176.600 0.050 0.000 0.978 693 K CA 0.177 56.483 56.287 0.031 0.000 0.913 693 K CB -0.863 31.664 32.500 0.046 0.000 0.954 693 K HN 0.801 nan 8.250 nan 0.000 0.511 694 H N 0.386 119.447 119.070 -0.016 0.000 3.187 694 H HA 0.129 4.684 4.556 -0.001 0.000 0.286 694 H C -0.002 175.326 175.328 0.000 0.000 0.944 694 H CA 0.374 56.414 56.048 -0.012 0.000 1.429 694 H CB -0.540 29.213 29.762 -0.015 0.000 1.483 694 H HN 0.445 nan 8.280 nan 0.000 0.555 695 I N 9.325 129.727 120.570 -0.280 0.000 2.505 695 I HA 0.090 4.260 4.170 -0.001 0.000 0.287 695 I C -1.707 174.262 176.117 -0.248 0.000 1.104 695 I CA -1.689 59.506 61.300 -0.175 0.000 1.387 695 I CB 0.411 38.375 38.000 -0.060 0.000 1.404 695 I HN 0.605 nan 8.210 nan 0.000 0.528 696 P HA 0.052 nan 4.420 nan 0.000 0.276 696 P C 0.663 177.925 177.300 -0.063 0.000 1.261 696 P CA -0.595 62.508 63.100 0.005 0.000 0.800 696 P CB 1.286 33.010 31.700 0.039 0.000 1.066 697 L N 1.343 122.552 121.223 -0.023 0.000 2.013 697 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 697 L C 2.425 179.254 176.870 -0.067 0.000 1.073 697 L CA 2.235 57.052 54.840 -0.037 0.000 0.753 697 L CB -1.636 40.417 42.059 -0.010 0.000 0.890 697 L HN 0.260 nan 8.230 nan 0.000 0.432 698 Q N -0.951 118.811 119.800 -0.063 0.000 2.133 698 Q HA -0.206 4.134 4.340 -0.001 0.000 0.208 698 Q C 2.078 177.989 176.000 -0.149 0.000 0.991 698 Q CA 2.740 58.497 55.803 -0.078 0.000 0.867 698 Q CB -0.917 27.786 28.738 -0.059 0.000 0.911 698 Q HN 0.578 nan 8.270 nan 0.000 0.417 699 T N 0.491 114.911 114.554 -0.224 0.000 2.857 699 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 699 T C 1.768 176.039 174.700 -0.715 0.000 1.048 699 T CA 0.774 62.600 62.100 -0.456 0.000 1.139 699 T CB -0.209 68.390 68.868 -0.448 0.000 0.874 699 T HN 0.147 nan 8.240 nan 0.000 0.455 700 L N 0.550 121.536 121.223 -0.397 0.000 2.079 700 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 700 L C 2.500 179.348 176.870 -0.037 0.000 1.081 700 L CA 1.130 55.876 54.840 -0.157 0.000 0.752 700 L CB -0.671 41.370 42.059 -0.029 0.000 0.896 700 L HN 0.266 nan 8.230 nan 0.000 0.433 701 L N -0.514 120.671 121.223 -0.062 0.000 2.072 701 L HA -0.195 4.144 4.340 -0.001 0.000 0.205 701 L C 2.687 179.576 176.870 0.032 0.000 1.079 701 L CA 0.962 55.808 54.840 0.010 0.000 0.752 701 L CB -0.438 41.623 42.059 0.003 0.000 0.906 701 L HN 0.181 nan 8.230 nan 0.000 0.436 702 K N 0.401 120.769 120.400 -0.053 0.000 2.059 702 K HA -0.220 4.099 4.320 -0.001 0.000 0.212 702 K C 1.888 178.572 176.600 0.141 0.000 1.050 702 K CA 1.755 58.035 56.287 -0.011 0.000 0.927 702 K CB -0.443 31.994 32.500 -0.105 0.000 0.714 702 K HN -0.016 nan 8.250 nan 0.000 0.447 703 F N 0.376 120.351 119.950 0.041 0.000 2.091 703 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 703 F C 2.210 178.074 175.800 0.108 0.000 1.103 703 F CA 1.399 59.430 58.000 0.052 0.000 1.228 703 F CB -0.855 38.170 39.000 0.042 0.000 0.984 703 F HN 0.073 nan 8.300 nan 0.000 0.477 704 M N -1.041 118.761 119.600 0.335 0.000 2.156 704 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 704 M C 2.177 178.685 176.300 0.346 0.000 1.067 704 M CA 0.994 56.501 55.300 0.344 0.000 1.131 704 M CB -0.588 32.166 32.600 0.257 0.000 1.368 704 M HN -0.089 nan 8.290 nan 0.000 0.416 705 V N 0.751 120.803 119.914 0.230 0.000 2.255 705 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 705 V C 1.744 177.919 176.094 0.135 0.000 1.051 705 V CA 2.158 64.557 62.300 0.164 0.000 1.018 705 V CB -0.864 31.026 31.823 0.112 0.000 0.641 705 V HN 0.387 nan 8.190 nan 0.000 0.445 706 D N 0.164 120.651 120.400 0.145 0.000 2.154 706 D HA -0.208 4.431 4.640 -0.001 0.000 0.190 706 D C 1.945 178.286 176.300 0.068 0.000 1.003 706 D CA 1.859 55.927 54.000 0.113 0.000 0.849 706 D CB -0.364 40.518 40.800 0.137 0.000 0.942 706 D HN 0.464 nan 8.370 nan 0.000 0.446 707 I N 0.557 121.199 120.570 0.119 0.000 2.315 707 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 707 I C 2.443 178.470 176.117 -0.150 0.000 1.117 707 I CA 0.888 62.231 61.300 0.073 0.000 1.404 707 I CB -0.273 37.905 38.000 0.296 0.000 1.071 707 I HN -0.055 nan 8.210 nan 0.000 0.419 708 A N 1.300 124.040 122.820 -0.133 0.000 1.883 708 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 708 A C 2.321 179.766 177.584 -0.232 0.000 1.186 708 A CA 1.600 53.444 52.037 -0.322 0.000 0.624 708 A CB -0.941 18.017 19.000 -0.070 0.000 0.822 708 A HN 0.354 nan 8.150 nan 0.000 0.444 709 L N -0.717 120.442 121.223 -0.107 0.000 1.989 709 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 709 L C 2.910 179.594 176.870 -0.310 0.000 1.071 709 L CA 1.291 56.070 54.840 -0.102 0.000 0.749 709 L CB -0.921 41.164 42.059 0.043 0.000 0.890 709 L HN 0.498 nan 8.230 nan 0.000 0.431 710 G N -0.418 108.194 108.800 -0.312 0.000 2.469 710 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.219 710 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.219 710 G C 1.536 176.206 174.900 -0.384 0.000 1.150 710 G CA 0.908 45.778 45.100 -0.384 0.000 0.763 710 G HN 0.146 nan 8.290 nan 0.000 0.561 711 M N 0.259 119.547 119.600 -0.520 0.000 2.254 711 M HA 0.088 4.568 4.480 -0.001 0.000 0.265 711 M C 2.167 178.019 176.300 -0.747 0.000 1.066 711 M CA 0.755 55.534 55.300 -0.869 0.000 1.123 711 M CB -0.937 30.571 32.600 -1.820 0.000 1.388 711 M HN 0.463 nan 8.290 nan 0.000 0.425 712 E N -0.045 119.886 120.200 -0.449 0.000 2.023 712 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 712 E C 2.065 178.604 176.600 -0.102 0.000 1.003 712 E CA 1.652 57.971 56.400 -0.134 0.000 0.809 712 E CB -0.295 29.384 29.700 -0.036 0.000 0.755 712 E HN 0.456 nan 8.360 nan 0.000 0.449 713 Y N 1.073 121.198 120.300 -0.292 0.000 2.114 713 Y HA -0.247 4.302 4.550 -0.001 0.000 0.282 713 Y C 1.980 177.732 175.900 -0.246 0.000 1.165 713 Y CA 1.896 59.846 58.100 -0.251 0.000 1.148 713 Y CB -0.241 37.958 38.460 -0.436 0.000 0.972 713 Y HN 0.065 nan 8.280 nan 0.000 0.504 714 L N -1.285 119.767 121.223 -0.284 0.000 2.056 714 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 714 L C 2.761 179.543 176.870 -0.147 0.000 1.078 714 L CA 1.482 56.123 54.840 -0.333 0.000 0.749 714 L CB -0.818 41.114 42.059 -0.212 0.000 0.901 714 L HN 0.170 nan 8.230 nan 0.000 0.433 715 S N 0.014 115.661 115.700 -0.088 0.000 2.400 715 S HA -0.161 4.309 4.470 -0.001 0.000 0.232 715 S C 1.738 176.336 174.600 -0.003 0.000 1.025 715 S CA 1.393 59.615 58.200 0.038 0.000 0.993 715 S CB -0.195 63.113 63.200 0.180 0.000 0.808 715 S HN 0.445 nan 8.310 nan 0.000 0.478 716 N N 1.164 119.815 118.700 -0.082 0.000 2.135 716 N HA 0.009 4.749 4.740 -0.001 0.000 0.186 716 N C 1.665 177.111 175.510 -0.107 0.000 1.027 716 N CA 0.824 53.821 53.050 -0.089 0.000 0.849 716 N CB -0.430 37.987 38.487 -0.117 0.000 1.002 716 N HN 0.301 nan 8.380 nan 0.000 0.425 717 R N 0.819 121.202 120.500 -0.195 0.000 2.341 717 R HA -0.020 4.320 4.340 -0.001 0.000 0.213 717 R C 0.374 176.690 176.300 0.028 0.000 1.082 717 R CA 0.831 56.866 56.100 -0.108 0.000 1.017 717 R CB -0.973 29.230 30.300 -0.162 0.000 0.860 717 R HN 0.508 nan 8.270 nan 0.000 0.473 718 N N -0.515 118.203 118.700 0.030 0.000 2.754 718 N HA -0.251 4.489 4.740 -0.001 0.000 0.248 718 N C -0.425 175.161 175.510 0.128 0.000 1.093 718 N CA 1.112 54.203 53.050 0.067 0.000 0.699 718 N CB -2.454 36.063 38.487 0.050 0.000 1.016 718 N HN 0.346 nan 8.380 nan 0.000 0.552 719 F N 0.093 120.030 119.950 -0.021 0.000 2.415 719 F HA 0.705 5.232 4.527 -0.001 0.000 0.348 719 F C -0.030 175.792 175.800 0.037 0.000 1.119 719 F CA -1.338 56.665 58.000 0.004 0.000 1.069 719 F CB 1.072 40.058 39.000 -0.024 0.000 1.124 719 F HN 0.210 nan 8.300 nan 0.000 0.472 720 L N 7.013 127.809 121.223 -0.713 0.000 2.257 720 L HA 0.184 4.524 4.340 -0.001 0.000 0.290 720 L C 1.195 177.717 176.870 -0.579 0.000 1.044 720 L CA 0.009 54.608 54.840 -0.401 0.000 0.810 720 L CB 0.475 42.418 42.059 -0.193 0.000 1.193 720 L HN 0.725 nan 8.230 nan 0.000 0.425 721 H N 4.845 123.820 119.070 -0.159 0.000 2.268 721 H HA -0.022 4.534 4.556 -0.001 0.000 0.304 721 H C 0.533 175.843 175.328 -0.030 0.000 1.064 721 H CA 1.826 57.902 56.048 0.047 0.000 1.316 721 H CB 0.574 30.466 29.762 0.216 0.000 1.386 721 H HN 0.616 nan 8.280 nan 0.000 0.496 722 R N -0.533 120.061 120.500 0.158 0.000 3.954 722 R HA -0.178 4.162 4.340 -0.001 0.000 0.422 722 R C -0.566 175.786 176.300 0.086 0.000 1.091 722 R CA 1.071 57.059 56.100 -0.187 0.000 1.168 722 R CB -1.843 28.169 30.300 -0.480 0.000 1.752 722 R HN 0.347 nan 8.270 nan 0.000 0.547 723 D N 0.024 120.637 120.400 0.355 0.000 3.404 723 D HA 0.147 4.786 4.640 -0.001 0.000 0.329 723 D C -1.225 175.115 176.300 0.067 0.000 1.421 723 D CA -0.461 53.651 54.000 0.187 0.000 0.742 723 D CB 0.401 41.272 40.800 0.118 0.000 1.290 723 D HN 0.093 nan 8.370 nan 0.000 0.600 724 L N 1.487 122.665 121.223 -0.076 0.000 2.319 724 L HA 0.791 5.131 4.340 -0.001 0.000 0.280 724 L C -0.566 176.259 176.870 -0.074 0.000 1.099 724 L CA 0.224 54.927 54.840 -0.228 0.000 0.828 724 L CB 0.754 42.700 42.059 -0.188 0.000 1.150 724 L HN 0.216 nan 8.230 nan 0.000 0.442 725 A N 3.769 126.507 122.820 -0.136 0.000 2.586 725 A HA 0.677 4.997 4.320 -0.001 0.000 0.291 725 A C 0.337 177.893 177.584 -0.047 0.000 1.062 725 A CA -0.148 51.766 52.037 -0.205 0.000 0.666 725 A CB 0.323 18.759 19.000 -0.940 0.000 1.281 725 A HN 1.072 nan 8.150 nan 0.000 0.421 726 A N 0.430 123.295 122.820 0.076 0.000 2.070 726 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 726 A C 1.908 179.504 177.584 0.020 0.000 1.159 726 A CA 1.819 53.908 52.037 0.087 0.000 0.656 726 A CB -0.537 18.585 19.000 0.203 0.000 0.800 726 A HN 1.043 nan 8.150 nan 0.000 0.453 727 R N -0.173 120.268 120.500 -0.098 0.000 2.237 727 R HA -0.017 4.322 4.340 -0.001 0.000 0.219 727 R C 0.204 176.455 176.300 -0.081 0.000 1.080 727 R CA 1.682 57.727 56.100 -0.091 0.000 0.995 727 R CB -0.582 29.587 30.300 -0.219 0.000 0.875 727 R HN 0.578 nan 8.270 nan 0.000 0.462 728 N N -0.142 118.502 118.700 -0.092 0.000 2.321 728 N HA 0.169 4.908 4.740 -0.001 0.000 0.242 728 N C -1.216 174.276 175.510 -0.031 0.000 1.141 728 N CA -0.645 52.368 53.050 -0.062 0.000 0.864 728 N CB 0.878 39.338 38.487 -0.045 0.000 1.100 728 N HN 0.122 nan 8.380 nan 0.000 0.510 729 C N 1.353 120.634 119.300 -0.032 0.000 2.408 729 C HA 0.535 4.995 4.460 -0.001 0.000 0.321 729 C C -0.201 174.748 174.990 -0.068 0.000 1.245 729 C CA -1.056 57.941 59.018 -0.034 0.000 1.523 729 C CB 0.523 28.250 27.740 -0.020 0.000 2.178 729 C HN 0.289 nan 8.230 nan 0.000 0.488 730 M N 2.868 122.425 119.600 -0.072 0.000 2.598 730 M HA 0.564 5.044 4.480 -0.001 0.000 0.317 730 M C -0.521 175.714 176.300 -0.108 0.000 1.201 730 M CA -0.682 54.566 55.300 -0.087 0.000 0.971 730 M CB 1.066 33.619 32.600 -0.079 0.000 1.657 730 M HN 0.507 nan 8.290 nan 0.000 0.470 731 L N 2.147 123.302 121.223 -0.113 0.000 2.282 731 L HA 0.438 4.778 4.340 -0.001 0.000 0.288 731 L C 0.583 177.456 176.870 0.005 0.000 1.033 731 L CA -0.544 54.235 54.840 -0.101 0.000 0.807 731 L CB 1.093 43.027 42.059 -0.208 0.000 1.209 731 L HN 0.592 nan 8.230 nan 0.000 0.423 732 R N 1.291 121.806 120.500 0.025 0.000 2.707 732 R HA 0.032 4.371 4.340 -0.001 0.000 0.270 732 R C 0.262 176.651 176.300 0.148 0.000 1.083 732 R CA -0.736 55.391 56.100 0.046 0.000 1.182 732 R CB 0.620 30.943 30.300 0.038 0.000 1.084 732 R HN 0.546 nan 8.270 nan 0.000 0.528 733 D N 0.972 121.415 120.400 0.071 0.000 2.265 733 D HA -0.151 4.488 4.640 -0.001 0.000 0.208 733 D C 0.710 177.153 176.300 0.239 0.000 0.977 733 D CA 1.420 55.471 54.000 0.086 0.000 0.871 733 D CB -0.126 40.665 40.800 -0.015 0.000 0.925 733 D HN 0.530 nan 8.370 nan 0.000 0.485 734 D N -1.144 119.351 120.400 0.159 0.000 2.427 734 D HA 0.014 4.653 4.640 -0.001 0.000 0.224 734 D C 0.722 177.082 176.300 0.099 0.000 1.157 734 D CA -0.185 53.890 54.000 0.124 0.000 0.828 734 D CB 0.090 40.934 40.800 0.073 0.000 0.974 734 D HN -0.195 nan 8.370 nan 0.000 0.498 735 M N -0.655 119.011 119.600 0.109 0.000 2.908 735 M HA -0.167 4.313 4.480 -0.001 0.000 0.191 735 M C -0.442 175.905 176.300 0.079 0.000 0.619 735 M CA 0.662 55.981 55.300 0.031 0.000 0.709 735 M CB -3.022 29.574 32.600 -0.007 0.000 2.554 735 M HN 0.117 nan 8.290 nan 0.000 0.356 736 T N 0.900 115.496 114.554 0.070 0.000 2.930 736 T HA 0.406 4.756 4.350 -0.001 0.000 0.306 736 T C 0.763 175.491 174.700 0.047 0.000 1.045 736 T CA -0.409 61.734 62.100 0.072 0.000 1.134 736 T CB 1.523 70.422 68.868 0.053 0.000 0.961 736 T HN 0.145 nan 8.240 nan 0.000 0.545 737 V N 3.000 122.951 119.914 0.062 0.000 2.481 737 V HA 0.519 4.638 4.120 -0.001 0.000 0.286 737 V C 0.577 176.684 176.094 0.021 0.000 1.042 737 V CA -0.870 61.431 62.300 0.002 0.000 0.928 737 V CB 0.874 32.692 31.823 -0.008 0.000 0.986 737 V HN 1.229 nan 8.190 nan 0.000 0.462 738 C N 2.893 122.195 119.300 0.003 0.000 2.889 738 C HA 0.884 5.343 4.460 -0.001 0.000 0.307 738 C C -0.315 174.689 174.990 0.025 0.000 1.251 738 C CA -0.894 58.137 59.018 0.022 0.000 1.593 738 C CB 0.936 28.694 27.740 0.031 0.000 2.104 738 C HN 0.574 nan 8.230 nan 0.000 0.476 739 V N 2.156 122.109 119.914 0.065 0.000 2.546 739 V HA 0.721 4.840 4.120 -0.001 0.000 0.284 739 V C 0.755 176.900 176.094 0.087 0.000 1.050 739 V CA 0.725 63.097 62.300 0.120 0.000 0.981 739 V CB 0.735 32.685 31.823 0.211 0.000 0.990 739 V HN 1.440 nan 8.190 nan 0.000 0.474 740 A N 2.346 125.135 122.820 -0.051 0.000 2.504 740 A HA 0.728 5.048 4.320 -0.001 0.000 0.285 740 A C 0.190 177.447 177.584 -0.546 0.000 1.261 740 A CA -0.060 51.724 52.037 -0.422 0.000 0.741 740 A CB 0.855 19.715 19.000 -0.235 0.000 1.327 740 A HN 0.786 nan 8.150 nan 0.000 0.441 741 D N -2.001 117.996 120.400 -0.671 0.000 3.077 741 D HA -0.167 4.472 4.640 -0.001 0.000 0.217 741 D C -0.207 175.932 176.300 -0.268 0.000 1.162 741 D CA 1.675 55.467 54.000 -0.345 0.000 0.943 741 D CB -1.652 39.075 40.800 -0.121 0.000 1.122 741 D HN 0.602 nan 8.370 nan 0.000 0.413 742 F N -0.743 119.124 119.950 -0.139 0.000 2.607 742 F HA 0.410 4.936 4.527 -0.001 0.000 0.374 742 F C 1.968 177.718 175.800 -0.083 0.000 1.104 742 F CA -0.063 57.646 58.000 -0.484 0.000 1.296 742 F CB -0.357 38.407 39.000 -0.393 0.000 1.085 742 F HN 0.077 nan 8.300 nan 0.000 0.584 743 G N 2.234 111.103 108.800 0.115 0.000 2.602 743 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.310 743 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.310 743 G C -0.006 174.965 174.900 0.118 0.000 1.183 743 G CA 0.086 45.256 45.100 0.117 0.000 0.979 743 G HN 1.372 nan 8.290 nan 0.000 0.545 744 L N -0.013 121.314 121.223 0.173 0.000 3.664 744 L HA -0.049 4.291 4.340 -0.001 0.000 0.560 744 L C 1.073 178.006 176.870 0.106 0.000 1.285 744 L CA 2.129 57.072 54.840 0.171 0.000 0.864 744 L CB -2.378 39.767 42.059 0.142 0.000 1.512 744 L HN 2.415 nan 8.230 nan 0.000 0.853 764 V N 1.485 121.527 119.914 0.214 0.000 2.380 764 V HA -0.249 3.870 4.120 -0.001 0.000 0.251 764 V C 2.066 178.259 176.094 0.165 0.000 1.063 764 V CA 2.203 64.592 62.300 0.149 0.000 1.055 764 V CB -0.713 31.155 31.823 0.076 0.000 0.657 764 V HN 0.297 nan 8.190 nan 0.000 0.455 765 K N -1.434 119.102 120.400 0.228 0.000 2.555 765 K HA -0.065 4.254 4.320 -0.001 0.000 0.193 765 K C 1.502 178.114 176.600 0.019 0.000 1.032 765 K CA 0.630 56.949 56.287 0.054 0.000 1.004 765 K CB -0.056 32.384 32.500 -0.100 0.000 0.804 765 K HN 0.602 nan 8.250 nan 0.000 0.496 766 W N 0.576 121.976 121.300 0.166 0.000 2.998 766 W HA 0.259 4.918 4.660 -0.001 0.000 0.336 766 W C 0.089 176.747 176.519 0.231 0.000 1.112 766 W CA -0.348 57.142 57.345 0.241 0.000 1.682 766 W CB 0.462 30.041 29.460 0.199 0.000 1.065 766 W HN -0.118 nan 8.180 nan 0.000 0.570 767 I N 1.275 122.003 120.570 0.263 0.000 2.474 767 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 767 I C 0.789 176.638 176.117 -0.448 0.000 1.048 767 I CA -0.478 60.844 61.300 0.035 0.000 1.383 767 I CB 0.774 38.808 38.000 0.056 0.000 1.412 767 I HN -0.293 nan 8.210 nan 0.000 0.531 768 A N 5.386 127.740 122.820 -0.776 0.000 2.407 768 A HA 0.312 4.631 4.320 -0.001 0.000 0.248 768 A C 1.259 178.304 177.584 -0.899 0.000 1.082 768 A CA -0.456 50.635 52.037 -1.578 0.000 0.785 768 A CB 0.110 18.525 19.000 -0.975 0.000 1.020 768 A HN 0.813 nan 8.150 nan 0.000 0.489 769 I N 0.722 120.707 120.570 -0.975 0.000 2.113 769 I HA -0.349 3.821 4.170 -0.001 0.000 0.242 769 I C 2.153 178.181 176.117 -0.149 0.000 1.057 769 I CA 2.426 63.526 61.300 -0.334 0.000 1.314 769 I CB -0.912 36.976 38.000 -0.186 0.000 1.022 769 I HN 0.784 nan 8.210 nan 0.000 0.408 770 E N 1.835 121.917 120.200 -0.196 0.000 2.150 770 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 770 E C 1.916 178.450 176.600 -0.110 0.000 0.985 770 E CA 1.808 58.144 56.400 -0.106 0.000 0.814 770 E CB -0.672 28.970 29.700 -0.097 0.000 0.752 770 E HN 0.679 nan 8.360 nan 0.000 0.466 771 S N 0.923 116.531 115.700 -0.152 0.000 2.395 771 S HA -0.024 4.445 4.470 -0.001 0.000 0.225 771 S C 1.917 176.464 174.600 -0.089 0.000 1.027 771 S CA 0.492 58.646 58.200 -0.077 0.000 0.965 771 S CB -0.195 62.988 63.200 -0.028 0.000 0.812 771 S HN 0.065 nan 8.310 nan 0.000 0.482 772 L N 1.891 123.028 121.223 -0.143 0.000 2.017 772 L HA 0.027 4.366 4.340 -0.001 0.000 0.208 772 L C 2.531 179.187 176.870 -0.356 0.000 1.073 772 L CA 1.711 56.433 54.840 -0.197 0.000 0.745 772 L CB -1.258 40.721 42.059 -0.134 0.000 0.894 772 L HN 0.306 nan 8.230 nan 0.000 0.432 773 A N -0.855 121.772 122.820 -0.321 0.000 1.832 773 A HA -0.113 4.207 4.320 -0.001 0.000 0.214 773 A C 2.040 179.514 177.584 -0.183 0.000 1.204 773 A CA 1.971 53.806 52.037 -0.338 0.000 0.606 773 A CB -1.316 17.665 19.000 -0.031 0.000 0.849 773 A HN 0.458 nan 8.150 nan 0.000 0.445 774 D N -2.920 117.420 120.400 -0.100 0.000 2.379 774 D HA 0.372 5.011 4.640 -0.001 0.000 0.208 774 D C 1.436 177.708 176.300 -0.046 0.000 1.065 774 D CA 1.802 55.765 54.000 -0.061 0.000 0.848 774 D CB -0.275 40.504 40.800 -0.035 0.000 0.949 774 D HN 1.368 nan 8.370 nan 0.000 0.509 775 R N -1.519 118.954 120.500 -0.046 0.000 3.603 775 R HA -0.119 4.221 4.340 -0.001 0.000 0.479 775 R C 1.314 177.635 176.300 0.034 0.000 0.745 775 R CA 0.954 57.049 56.100 -0.009 0.000 1.476 775 R CB -2.887 27.404 30.300 -0.014 0.000 2.147 775 R HN 0.993 nan 8.270 nan 0.000 0.447 776 V N 0.172 120.097 119.914 0.017 0.000 2.752 776 V HA 0.358 4.478 4.120 -0.001 0.000 0.306 776 V C 0.293 176.437 176.094 0.082 0.000 1.099 776 V CA 1.480 63.800 62.300 0.033 0.000 1.240 776 V CB 0.689 32.508 31.823 -0.008 0.000 0.887 776 V HN 0.690 nan 8.190 nan 0.000 0.499 777 Y N 3.801 124.090 120.300 -0.018 0.000 2.330 777 Y HA 0.522 5.072 4.550 -0.001 0.000 0.324 777 Y C 0.095 175.996 175.900 0.002 0.000 1.093 777 Y CA -0.433 57.663 58.100 -0.007 0.000 1.103 777 Y CB 1.893 40.349 38.460 -0.006 0.000 1.183 777 Y HN 0.806 nan 8.280 nan 0.000 0.433 778 T N -0.620 113.884 114.554 -0.084 0.000 2.907 778 T HA 0.270 4.620 4.350 -0.001 0.000 0.290 778 T C 0.958 175.673 174.700 0.024 0.000 1.066 778 T CA -0.138 61.981 62.100 0.033 0.000 1.012 778 T CB 1.337 70.201 68.868 -0.007 0.000 1.184 778 T HN 0.604 nan 8.240 nan 0.000 0.522 779 S N 0.235 116.000 115.700 0.109 0.000 2.465 779 S HA -0.117 4.352 4.470 -0.001 0.000 0.241 779 S C 1.606 176.270 174.600 0.106 0.000 1.000 779 S CA 0.439 58.749 58.200 0.183 0.000 0.964 779 S CB -0.601 62.719 63.200 0.199 0.000 0.763 779 S HN 0.637 nan 8.310 nan 0.000 0.512 780 K N 1.690 122.088 120.400 -0.003 0.000 2.148 780 K HA 0.076 4.396 4.320 -0.001 0.000 0.204 780 K C 2.360 178.944 176.600 -0.028 0.000 1.050 780 K CA 1.249 57.509 56.287 -0.045 0.000 0.942 780 K CB -0.720 31.755 32.500 -0.042 0.000 0.724 780 K HN 0.578 nan 8.250 nan 0.000 0.446 781 S N 1.703 117.289 115.700 -0.191 0.000 2.383 781 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 781 S C 1.431 176.030 174.600 -0.002 0.000 1.026 781 S CA 1.131 59.113 58.200 -0.363 0.000 0.981 781 S CB -0.170 62.206 63.200 -1.374 0.000 0.818 781 S HN 0.244 nan 8.310 nan 0.000 0.472 782 D N 1.509 122.015 120.400 0.177 0.000 2.117 782 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 782 D C 2.039 178.631 176.300 0.487 0.000 0.987 782 D CA 0.701 54.986 54.000 0.475 0.000 0.829 782 D CB -0.461 40.685 40.800 0.576 0.000 0.961 782 D HN 0.200 nan 8.370 nan 0.000 0.460 783 V N 0.919 120.948 119.914 0.192 0.000 2.469 783 V HA -0.214 3.905 4.120 -0.001 0.000 0.251 783 V C 2.138 178.361 176.094 0.216 0.000 1.064 783 V CA 1.258 63.505 62.300 -0.088 0.000 1.066 783 V CB -0.406 31.195 31.823 -0.371 0.000 0.667 783 V HN 0.394 nan 8.190 nan 0.000 0.461 784 W N 1.101 122.475 121.300 0.124 0.000 2.378 784 W HA -0.171 4.488 4.660 -0.000 0.000 0.313 784 W C 2.538 179.286 176.519 0.382 0.000 1.197 784 W CA 2.115 59.614 57.345 0.256 0.000 1.304 784 W CB -0.603 28.976 29.460 0.199 0.000 1.148 784 W HN 0.291 nan 8.180 nan 0.000 0.494 785 A N 0.442 123.710 122.820 0.747 0.000 1.917 785 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 785 A C 1.942 179.886 177.584 0.601 0.000 1.182 785 A CA 1.881 54.335 52.037 0.696 0.000 0.633 785 A CB -1.662 17.689 19.000 0.586 0.000 0.819 785 A HN 0.381 nan 8.150 nan 0.000 0.448 786 F N 1.245 121.434 119.950 0.397 0.000 2.171 786 F HA -0.029 4.497 4.527 -0.001 0.000 0.300 786 F C 2.239 178.192 175.800 0.255 0.000 1.090 786 F CA 1.322 59.522 58.000 0.333 0.000 1.293 786 F CB -0.757 38.496 39.000 0.422 0.000 1.013 786 F HN 0.182 nan 8.300 nan 0.000 0.486 787 G N 0.017 108.842 108.800 0.042 0.000 2.418 787 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 787 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 787 G C 1.747 176.800 174.900 0.255 0.000 1.158 787 G CA 1.218 46.209 45.100 -0.180 0.000 0.771 787 G HN 0.336 nan 8.290 nan 0.000 0.545 788 V N 0.994 121.164 119.914 0.426 0.000 2.343 788 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 788 V C 3.122 179.386 176.094 0.284 0.000 1.051 788 V CA 2.332 64.751 62.300 0.199 0.000 1.036 788 V CB -1.030 30.759 31.823 -0.057 0.000 0.654 788 V HN 0.373 nan 8.190 nan 0.000 0.451 789 T N -0.292 114.456 114.554 0.323 0.000 2.746 789 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 789 T C 1.919 176.715 174.700 0.160 0.000 1.039 789 T CA 1.717 64.008 62.100 0.319 0.000 1.142 789 T CB -0.283 68.769 68.868 0.306 0.000 0.866 789 T HN 0.298 nan 8.240 nan 0.000 0.444 790 M N -0.597 118.963 119.600 -0.068 0.000 2.082 790 M HA -0.148 4.331 4.480 -0.001 0.000 0.258 790 M C 2.198 178.572 176.300 0.124 0.000 1.069 790 M CA 1.865 57.107 55.300 -0.096 0.000 1.102 790 M CB -0.441 31.967 32.600 -0.319 0.000 1.336 790 M HN 0.409 nan 8.290 nan 0.000 0.404 791 W N 1.555 122.872 121.300 0.029 0.000 2.318 791 W HA -0.236 4.423 4.660 -0.001 0.000 0.313 791 W C 2.088 178.642 176.519 0.059 0.000 1.221 791 W CA 2.003 59.393 57.345 0.074 0.000 1.266 791 W CB -0.231 29.287 29.460 0.095 0.000 1.150 791 W HN 0.229 nan 8.180 nan 0.000 0.496 792 E N -0.116 120.330 120.200 0.410 0.000 2.114 792 E HA -0.295 4.054 4.350 -0.001 0.000 0.199 792 E C 1.983 178.646 176.600 0.105 0.000 1.008 792 E CA 2.123 58.690 56.400 0.279 0.000 0.810 792 E CB -0.533 29.411 29.700 0.406 0.000 0.739 792 E HN 0.408 nan 8.360 nan 0.000 0.456 793 I N 0.779 121.418 120.570 0.115 0.000 2.202 793 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 793 I C 2.518 178.639 176.117 0.006 0.000 1.091 793 I CA 0.960 62.318 61.300 0.096 0.000 1.368 793 I CB -0.285 37.809 38.000 0.157 0.000 1.058 793 I HN 0.054 nan 8.210 nan 0.000 0.410 794 A N 0.527 123.317 122.820 -0.050 0.000 1.948 794 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 794 A C 2.352 179.800 177.584 -0.227 0.000 1.177 794 A CA 2.539 54.504 52.037 -0.120 0.000 0.636 794 A CB -1.240 17.686 19.000 -0.124 0.000 0.815 794 A HN 0.540 nan 8.150 nan 0.000 0.449 795 T N -4.415 109.915 114.554 -0.373 0.000 3.107 795 T HA 0.216 4.566 4.350 -0.001 0.000 0.249 795 T C 0.651 175.217 174.700 -0.224 0.000 1.096 795 T CA 0.398 62.245 62.100 -0.422 0.000 1.012 795 T CB -0.276 68.105 68.868 -0.812 0.000 0.977 795 T HN 0.551 nan 8.240 nan 0.000 0.527 796 R N 0.518 120.939 120.500 -0.131 0.000 3.422 796 R HA -0.117 4.222 4.340 -0.001 0.000 0.267 796 R C 0.928 177.183 176.300 -0.074 0.000 1.074 796 R CA 0.354 56.411 56.100 -0.072 0.000 0.718 796 R CB -2.383 27.867 30.300 -0.083 0.000 1.157 796 R HN 0.910 nan 8.270 nan 0.000 0.440 797 G N -0.792 107.993 108.800 -0.025 0.000 2.135 797 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.183 797 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.183 797 G C 0.163 175.143 174.900 0.135 0.000 1.004 797 G CA -0.062 45.064 45.100 0.044 0.000 0.677 797 G HN 0.222 nan 8.290 nan 0.000 0.512 798 M N 1.602 121.238 119.600 0.061 0.000 2.238 798 M HA 0.254 4.733 4.480 -0.001 0.000 0.347 798 M C 0.930 177.436 176.300 0.343 0.000 1.173 798 M CA 0.374 55.750 55.300 0.126 0.000 1.147 798 M CB 0.455 33.035 32.600 -0.032 0.000 1.547 798 M HN 0.168 nan 8.290 nan 0.000 0.455 799 T N 4.184 118.917 114.554 0.299 0.000 2.888 799 T HA 0.177 4.527 4.350 -0.001 0.000 0.301 799 T C -2.291 172.545 174.700 0.226 0.000 1.001 799 T CA -0.900 61.358 62.100 0.264 0.000 1.147 799 T CB -0.070 68.909 68.868 0.185 0.000 0.931 799 T HN 0.378 nan 8.240 nan 0.000 0.541 800 P HA 0.096 nan 4.420 nan 0.000 0.267 800 P C -0.619 176.450 177.300 -0.386 0.000 1.200 800 P CA -0.155 62.560 63.100 -0.641 0.000 0.772 800 P CB -0.131 30.997 31.700 -0.953 0.000 0.855 801 Y N -0.323 119.665 120.300 -0.521 0.000 2.994 801 Y HA -0.163 4.387 4.550 -0.001 0.000 0.168 801 Y C -1.709 174.061 175.900 -0.218 0.000 1.648 801 Y CA -0.669 57.212 58.100 -0.366 0.000 0.924 801 Y CB -2.298 35.902 38.460 -0.433 0.000 1.415 801 Y HN 0.376 nan 8.280 nan 0.000 0.391 802 P HA 0.247 nan 4.420 nan 0.000 0.268 802 P C 1.222 178.499 177.300 -0.039 0.000 1.205 802 P CA 1.493 64.603 63.100 0.016 0.000 0.771 802 P CB 1.546 33.288 31.700 0.071 0.000 0.858 803 G N 1.652 110.420 108.800 -0.054 0.000 2.336 803 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.233 803 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.233 803 G C -0.116 174.684 174.900 -0.166 0.000 1.053 803 G CA 0.056 45.103 45.100 -0.089 0.000 0.625 803 G HN 0.553 nan 8.290 nan 0.000 0.511 804 V N 2.925 122.691 119.914 -0.247 0.000 2.348 804 V HA 0.438 4.558 4.120 -0.001 0.000 0.270 804 V C 0.734 176.658 176.094 -0.283 0.000 1.037 804 V CA -0.403 61.665 62.300 -0.387 0.000 0.872 804 V CB 1.258 32.640 31.823 -0.735 0.000 1.002 804 V HN 0.485 nan 8.190 nan 0.000 0.464 805 Q N 3.184 122.818 119.800 -0.277 0.000 2.421 805 Q HA 0.145 4.485 4.340 -0.001 0.000 0.255 805 Q C 1.088 176.912 176.000 -0.294 0.000 1.013 805 Q CA -0.331 55.332 55.803 -0.232 0.000 0.895 805 Q CB 0.635 29.255 28.738 -0.198 0.000 1.271 805 Q HN 0.610 nan 8.270 nan 0.000 0.460 806 N N 1.305 119.929 118.700 -0.127 0.000 2.037 806 N HA -0.244 4.495 4.740 -0.001 0.000 0.196 806 N C 1.604 177.069 175.510 -0.074 0.000 1.034 806 N CA 2.141 55.148 53.050 -0.071 0.000 0.861 806 N CB -0.387 38.122 38.487 0.036 0.000 1.039 806 N HN 0.654 nan 8.380 nan 0.000 0.427 807 H N -0.230 118.828 119.070 -0.020 0.000 2.518 807 H HA 0.066 4.621 4.556 -0.001 0.000 0.292 807 H C 1.189 176.518 175.328 0.003 0.000 1.068 807 H CA 1.186 57.231 56.048 -0.005 0.000 1.275 807 H CB -0.315 29.446 29.762 -0.002 0.000 1.375 807 H HN 0.359 nan 8.280 nan 0.000 0.563 808 E N 0.005 119.941 120.200 -0.441 0.000 2.478 808 E HA 0.009 4.358 4.350 -0.001 0.000 0.194 808 E C 1.489 178.017 176.600 -0.121 0.000 1.045 808 E CA -0.050 56.191 56.400 -0.266 0.000 0.868 808 E CB 0.144 29.614 29.700 -0.383 0.000 0.885 808 E HN 0.412 nan 8.360 nan 0.000 0.505 809 M N -0.047 119.471 119.600 -0.137 0.000 2.080 809 M HA -0.209 4.271 4.480 -0.001 0.000 0.260 809 M C 2.124 178.425 176.300 0.000 0.000 1.068 809 M CA 1.652 56.868 55.300 -0.140 0.000 1.109 809 M CB -0.833 31.655 32.600 -0.186 0.000 1.342 809 M HN 0.259 nan 8.290 nan 0.000 0.405 810 Y N 0.770 121.030 120.300 -0.067 0.000 2.145 810 Y HA -0.290 4.260 4.550 -0.001 0.000 0.286 810 Y C 1.850 177.755 175.900 0.008 0.000 1.145 810 Y CA 1.983 60.055 58.100 -0.046 0.000 1.148 810 Y CB -0.119 38.317 38.460 -0.040 0.000 0.981 810 Y HN 0.253 nan 8.280 nan 0.000 0.507 811 D N -1.223 119.144 120.400 -0.056 0.000 2.224 811 D HA -0.168 4.471 4.640 -0.001 0.000 0.205 811 D C 1.617 177.996 176.300 0.133 0.000 0.965 811 D CA 0.997 54.977 54.000 -0.034 0.000 0.852 811 D CB -0.286 40.575 40.800 0.102 0.000 0.947 811 D HN 0.486 nan 8.370 nan 0.000 0.494 812 Y N 0.739 121.011 120.300 -0.047 0.000 2.200 812 Y HA -0.078 4.472 4.550 -0.001 0.000 0.290 812 Y C 1.684 177.604 175.900 0.034 0.000 1.137 812 Y CA 1.308 59.393 58.100 -0.026 0.000 1.163 812 Y CB -0.151 38.209 38.460 -0.166 0.000 0.988 812 Y HN -0.045 nan 8.280 nan 0.000 0.518 813 L N -0.989 120.208 121.223 -0.044 0.000 2.109 813 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 813 L C 2.337 179.119 176.870 -0.147 0.000 1.086 813 L CA 0.785 55.568 54.840 -0.095 0.000 0.760 813 L CB -0.642 41.402 42.059 -0.025 0.000 0.910 813 L HN 0.243 nan 8.230 nan 0.000 0.437 814 L N -0.387 120.683 121.223 -0.256 0.000 2.127 814 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 814 L C 1.846 178.512 176.870 -0.340 0.000 1.089 814 L CA 1.792 56.408 54.840 -0.373 0.000 0.757 814 L CB -0.466 41.237 42.059 -0.595 0.000 0.899 814 L HN 0.280 nan 8.230 nan 0.000 0.434 815 H N -0.636 118.323 119.070 -0.185 0.000 2.592 815 H HA 0.336 4.891 4.556 -0.001 0.000 0.291 815 H C 1.452 176.592 175.328 -0.313 0.000 1.052 815 H CA 0.485 56.424 56.048 -0.183 0.000 1.175 815 H CB -0.362 29.345 29.762 -0.093 0.000 1.378 815 H HN 0.365 nan 8.280 nan 0.000 0.576 816 G N 0.394 109.080 108.800 -0.190 0.000 2.148 816 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 816 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 816 G C -0.138 174.599 174.900 -0.271 0.000 0.981 816 G CA -0.198 44.783 45.100 -0.200 0.000 0.670 816 G HN 0.482 nan 8.290 nan 0.000 0.528 817 H N 0.313 119.223 119.070 -0.265 0.000 2.582 817 H HA 0.555 5.111 4.556 -0.001 0.000 0.345 817 H C 0.863 176.033 175.328 -0.264 0.000 1.104 817 H CA 0.138 55.947 56.048 -0.397 0.000 1.390 817 H CB 0.968 30.102 29.762 -1.046 0.000 1.461 817 H HN 0.185 nan 8.280 nan 0.000 0.551 818 R N 1.342 121.886 120.500 0.074 0.000 2.930 818 R HA 0.386 4.726 4.340 -0.001 0.000 0.257 818 R C -0.099 176.219 176.300 0.030 0.000 1.107 818 R CA -1.205 54.910 56.100 0.025 0.000 0.999 818 R CB 1.256 31.584 30.300 0.046 0.000 1.209 818 R HN 0.462 nan 8.270 nan 0.000 0.486 819 L N 1.991 122.929 121.223 -0.475 0.000 2.485 819 L HA 0.082 4.421 4.340 -0.001 0.000 0.275 819 L C 0.705 177.600 176.870 0.042 0.000 1.207 819 L CA 0.569 55.016 54.840 -0.656 0.000 0.855 819 L CB 0.137 41.279 42.059 -1.528 0.000 1.114 819 L HN 0.213 nan 8.230 nan 0.000 0.485 820 K N 2.292 122.777 120.400 0.141 0.000 2.126 820 K HA 0.185 4.505 4.320 -0.001 0.000 0.257 820 K C -0.267 176.493 176.600 0.267 0.000 1.007 820 K CA -0.616 55.813 56.287 0.237 0.000 0.928 820 K CB 0.649 33.244 32.500 0.157 0.000 1.013 820 K HN 0.462 nan 8.250 nan 0.000 0.473 821 Q N 2.409 122.067 119.800 -0.237 0.000 2.289 821 Q HA 0.087 4.426 4.340 -0.001 0.000 0.273 821 Q C -2.190 173.719 176.000 -0.153 0.000 1.029 821 Q CA -1.495 53.970 55.803 -0.563 0.000 0.896 821 Q CB 0.438 28.512 28.738 -1.106 0.000 1.182 821 Q HN 0.204 nan 8.270 nan 0.000 0.385 822 P HA -0.085 nan 4.420 nan 0.000 0.270 822 P C -0.024 177.208 177.300 -0.112 0.000 1.227 822 P CA -0.087 62.928 63.100 -0.141 0.000 0.788 822 P CB 0.684 32.251 31.700 -0.221 0.000 0.926 823 E N 0.944 121.086 120.200 -0.096 0.000 2.013 823 E HA -0.224 4.125 4.350 -0.001 0.000 0.202 823 E C 0.504 177.069 176.600 -0.057 0.000 1.018 823 E CA 1.900 58.259 56.400 -0.067 0.000 0.834 823 E CB -0.522 29.145 29.700 -0.053 0.000 0.770 823 E HN 0.313 nan 8.360 nan 0.000 0.459 824 D N -0.733 119.639 120.400 -0.047 0.000 2.738 824 D HA 0.183 4.822 4.640 -0.001 0.000 0.246 824 D C -1.272 175.012 176.300 -0.026 0.000 1.270 824 D CA -0.198 53.783 54.000 -0.031 0.000 0.833 824 D CB -0.269 40.521 40.800 -0.018 0.000 1.040 824 D HN 0.087 nan 8.370 nan 0.000 0.487 825 C N 0.900 120.180 119.300 -0.034 0.000 2.319 825 C HA 0.405 4.864 4.460 -0.001 0.000 0.335 825 C C 0.617 175.612 174.990 0.008 0.000 1.274 825 C CA -1.085 57.926 59.018 -0.011 0.000 1.806 825 C CB -0.015 27.720 27.740 -0.008 0.000 2.329 825 C HN 0.288 nan 8.230 nan 0.000 0.524 826 L N 3.946 125.182 121.223 0.021 0.000 2.578 826 L HA -0.013 4.326 4.340 -0.001 0.000 0.279 826 L C 1.201 178.108 176.870 0.061 0.000 1.227 826 L CA 0.211 55.068 54.840 0.029 0.000 0.900 826 L CB 0.202 42.275 42.059 0.024 0.000 1.144 826 L HN 0.678 nan 8.230 nan 0.000 0.496 827 D N 1.549 121.982 120.400 0.054 0.000 2.172 827 D HA -0.211 4.429 4.640 -0.001 0.000 0.196 827 D C 1.777 178.130 176.300 0.088 0.000 0.999 827 D CA 1.499 55.553 54.000 0.089 0.000 0.856 827 D CB 0.127 40.957 40.800 0.050 0.000 0.934 827 D HN 0.587 nan 8.370 nan 0.000 0.453 828 E N 0.070 120.298 120.200 0.047 0.000 2.038 828 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 828 E C 1.944 178.560 176.600 0.027 0.000 1.000 828 E CA 0.390 56.806 56.400 0.025 0.000 0.803 828 E CB -0.486 29.224 29.700 0.017 0.000 0.750 828 E HN 0.221 nan 8.360 nan 0.000 0.448 829 L N -0.322 120.930 121.223 0.049 0.000 2.046 829 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 829 L C 2.193 179.106 176.870 0.072 0.000 1.077 829 L CA 1.681 56.551 54.840 0.049 0.000 0.747 829 L CB -0.619 41.475 42.059 0.059 0.000 0.896 829 L HN 0.191 nan 8.230 nan 0.000 0.432 830 Y N 0.673 120.971 120.300 -0.004 0.000 2.181 830 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 830 Y C 2.407 178.297 175.900 -0.015 0.000 1.146 830 Y CA 2.039 60.149 58.100 0.017 0.000 1.164 830 Y CB -0.233 38.251 38.460 0.040 0.000 0.982 830 Y HN 0.382 nan 8.280 nan 0.000 0.515 831 E N 0.034 120.165 120.200 -0.114 0.000 2.097 831 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 831 E C 2.222 178.693 176.600 -0.214 0.000 1.000 831 E CA 1.876 58.165 56.400 -0.185 0.000 0.804 831 E CB -0.306 29.343 29.700 -0.085 0.000 0.740 831 E HN 0.529 nan 8.360 nan 0.000 0.454 832 I N 1.137 121.607 120.570 -0.168 0.000 2.179 832 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 832 I C 2.689 178.612 176.117 -0.324 0.000 1.088 832 I CA 1.234 62.432 61.300 -0.171 0.000 1.357 832 I CB -0.378 37.574 38.000 -0.079 0.000 1.051 832 I HN 0.232 nan 8.210 nan 0.000 0.409 833 M N -0.990 118.365 119.600 -0.410 0.000 2.229 833 M HA -0.209 4.270 4.480 -0.001 0.000 0.264 833 M C 2.439 177.885 176.300 -1.424 0.000 1.063 833 M CA 1.879 56.736 55.300 -0.739 0.000 1.114 833 M CB -1.053 31.275 32.600 -0.453 0.000 1.387 833 M HN 0.121 nan 8.290 nan 0.000 0.420 834 Y N 2.486 122.081 120.300 -1.176 0.000 2.242 834 Y HA -0.185 4.365 4.550 -0.001 0.000 0.291 834 Y C 2.852 178.315 175.900 -0.728 0.000 1.137 834 Y CA 1.976 59.469 58.100 -1.012 0.000 1.181 834 Y CB -0.157 37.874 38.460 -0.716 0.000 0.989 834 Y HN 0.517 nan 8.280 nan 0.000 0.527 835 S N -1.477 113.985 115.700 -0.396 0.000 2.419 835 S HA -0.256 4.213 4.470 -0.001 0.000 0.235 835 S C 1.939 176.280 174.600 -0.432 0.000 1.019 835 S CA 1.342 59.365 58.200 -0.296 0.000 0.982 835 S CB -1.517 61.565 63.200 -0.197 0.000 0.789 835 S HN 0.546 nan 8.310 nan 0.000 0.490 836 C N 0.382 119.253 119.300 -0.716 0.000 2.437 836 C HA 0.099 4.558 4.460 -0.001 0.000 0.283 836 C C 1.338 175.914 174.990 -0.690 0.000 1.424 836 C CA -0.258 58.342 59.018 -0.698 0.000 1.782 836 C CB -1.489 25.736 27.740 -0.859 0.000 1.833 836 C HN 0.785 nan 8.230 nan 0.000 0.532 837 W N 0.824 121.716 121.300 -0.679 0.000 2.693 837 W HA 0.371 5.030 4.660 -0.001 0.000 0.415 837 W C 0.504 176.703 176.519 -0.533 0.000 0.932 837 W CA -1.031 55.673 57.345 -1.068 0.000 2.200 837 W CB -1.010 27.507 29.460 -1.572 0.000 1.188 837 W HN 0.276 nan 8.180 nan 0.000 0.665 838 R N 0.388 120.797 120.500 -0.151 0.000 2.679 838 R HA 0.111 4.450 4.340 -0.001 0.000 0.268 838 R C 1.520 177.888 176.300 0.113 0.000 1.044 838 R CA 0.651 56.728 56.100 -0.040 0.000 1.105 838 R CB 0.892 31.170 30.300 -0.036 0.000 0.989 838 R HN -0.138 nan 8.270 nan 0.000 0.447 839 T N 0.288 114.899 114.554 0.095 0.000 2.708 839 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 839 T C 0.464 175.219 174.700 0.093 0.000 1.037 839 T CA 1.217 63.389 62.100 0.121 0.000 1.146 839 T CB -0.150 68.749 68.868 0.053 0.000 0.865 839 T HN 0.555 nan 8.240 nan 0.000 0.435 840 D N 2.111 122.543 120.400 0.053 0.000 2.317 840 D HA 0.139 4.778 4.640 -0.001 0.000 0.252 840 D C -1.381 174.942 176.300 0.038 0.000 1.174 840 D CA -2.504 51.515 54.000 0.033 0.000 0.866 840 D CB 1.335 42.144 40.800 0.014 0.000 1.127 840 D HN -0.002 nan 8.370 nan 0.000 0.467 841 P HA -0.181 nan 4.420 nan 0.000 0.217 841 P C 1.578 178.879 177.300 0.001 0.000 1.148 841 P CA 1.024 64.137 63.100 0.021 0.000 0.828 841 P CB 0.251 31.945 31.700 -0.009 0.000 0.783 842 L N -0.293 120.928 121.223 -0.003 0.000 2.141 842 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 842 L C 2.211 179.072 176.870 -0.014 0.000 1.094 842 L CA 1.398 56.232 54.840 -0.010 0.000 0.763 842 L CB -0.977 41.078 42.059 -0.007 0.000 0.908 842 L HN -0.074 nan 8.230 nan 0.000 0.437 843 D N 0.081 120.475 120.400 -0.010 0.000 2.183 843 D HA -0.049 4.591 4.640 -0.001 0.000 0.203 843 D C 0.988 177.267 176.300 -0.035 0.000 0.969 843 D CA 0.534 54.525 54.000 -0.016 0.000 0.842 843 D CB 0.006 40.802 40.800 -0.007 0.000 0.957 843 D HN 0.247 nan 8.370 nan 0.000 0.484 844 R N 1.804 122.281 120.500 -0.039 0.000 2.640 844 R HA 0.081 4.420 4.340 -0.001 0.000 0.270 844 R C -2.050 174.195 176.300 -0.092 0.000 1.024 844 R CA -0.819 55.235 56.100 -0.076 0.000 1.085 844 R CB 0.131 30.393 30.300 -0.063 0.000 0.963 844 R HN 0.100 nan 8.270 nan 0.000 0.426 845 P HA -0.014 nan 4.420 nan 0.000 0.273 845 P C -0.388 176.817 177.300 -0.158 0.000 1.250 845 P CA -0.272 62.762 63.100 -0.110 0.000 0.793 845 P CB 0.537 32.175 31.700 -0.103 0.000 1.011 846 T N -2.504 111.976 114.554 -0.124 0.000 2.847 846 T HA 0.275 4.624 4.350 -0.001 0.000 0.279 846 T C 1.090 175.696 174.700 -0.156 0.000 0.984 846 T CA -0.311 61.704 62.100 -0.142 0.000 0.988 846 T CB 0.024 68.870 68.868 -0.038 0.000 1.040 846 T HN 0.080 nan 8.240 nan 0.000 0.528 847 F N 1.034 120.952 119.950 -0.053 0.000 2.171 847 F HA -0.057 4.470 4.527 -0.001 0.000 0.300 847 F C 3.048 178.797 175.800 -0.085 0.000 1.090 847 F CA 1.773 59.706 58.000 -0.111 0.000 1.293 847 F CB -0.731 38.181 39.000 -0.146 0.000 1.013 847 F HN 0.745 nan 8.300 nan 0.000 0.486 848 S N -1.036 114.740 115.700 0.126 0.000 2.428 848 S HA -0.090 4.380 4.470 -0.001 0.000 0.230 848 S C 2.052 176.678 174.600 0.044 0.000 1.014 848 S CA 1.003 59.247 58.200 0.073 0.000 0.957 848 S CB -0.969 62.267 63.200 0.061 0.000 0.784 848 S HN 0.147 nan 8.310 nan 0.000 0.499 849 V N 1.793 121.720 119.914 0.022 0.000 2.427 849 V HA -0.037 4.083 4.120 -0.001 0.000 0.248 849 V C 2.453 178.555 176.094 0.013 0.000 1.051 849 V CA 1.461 63.764 62.300 0.006 0.000 1.048 849 V CB -0.667 31.146 31.823 -0.018 0.000 0.666 849 V HN 0.450 nan 8.190 nan 0.000 0.456 850 L N -0.620 120.613 121.223 0.017 0.000 2.044 850 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 850 L C 2.799 179.721 176.870 0.087 0.000 1.075 850 L CA 1.440 56.313 54.840 0.054 0.000 0.747 850 L CB -0.652 41.453 42.059 0.076 0.000 0.903 850 L HN 0.220 nan 8.230 nan 0.000 0.435 851 R N 0.505 121.051 120.500 0.077 0.000 2.096 851 R HA -0.238 4.101 4.340 -0.001 0.000 0.240 851 R C 2.244 178.585 176.300 0.068 0.000 1.139 851 R CA 1.922 58.068 56.100 0.075 0.000 0.952 851 R CB -0.675 29.658 30.300 0.056 0.000 0.854 851 R HN 0.235 nan 8.270 nan 0.000 0.436 852 L N 1.668 122.922 121.223 0.052 0.000 2.141 852 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 852 L C 2.191 179.084 176.870 0.039 0.000 1.094 852 L CA 1.654 56.519 54.840 0.041 0.000 0.763 852 L CB -0.515 41.563 42.059 0.032 0.000 0.908 852 L HN 0.213 nan 8.230 nan 0.000 0.437 853 Q N -0.806 119.018 119.800 0.040 0.000 2.084 853 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 853 Q C 2.249 178.275 176.000 0.044 0.000 0.978 853 Q CA 1.858 57.682 55.803 0.034 0.000 0.844 853 Q CB -0.251 28.502 28.738 0.025 0.000 0.898 853 Q HN 0.509 nan 8.270 nan 0.000 0.426 854 L N 0.542 121.806 121.223 0.069 0.000 2.056 854 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 854 L C 2.200 179.106 176.870 0.059 0.000 1.078 854 L CA 1.181 56.068 54.840 0.079 0.000 0.749 854 L CB -0.345 41.791 42.059 0.130 0.000 0.901 854 L HN 0.224 nan 8.230 nan 0.000 0.433 855 E N 0.454 120.687 120.200 0.056 0.000 2.077 855 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 855 E C 2.551 179.169 176.600 0.030 0.000 0.989 855 E CA 1.600 58.026 56.400 0.043 0.000 0.800 855 E CB -0.156 29.569 29.700 0.042 0.000 0.746 855 E HN 0.512 nan 8.360 nan 0.000 0.452 856 K N 1.036 121.453 120.400 0.028 0.000 2.148 856 K HA -0.083 4.237 4.320 -0.001 0.000 0.204 856 K C 1.919 178.530 176.600 0.018 0.000 1.050 856 K CA 1.172 57.471 56.287 0.020 0.000 0.942 856 K CB -0.880 31.630 32.500 0.018 0.000 0.724 856 K HN 0.019 nan 8.250 nan 0.000 0.446 857 L N -0.029 121.207 121.223 0.021 0.000 2.056 857 L HA 0.032 4.372 4.340 -0.001 0.000 0.207 857 L C 2.412 179.291 176.870 0.015 0.000 1.078 857 L CA 1.408 56.259 54.840 0.018 0.000 0.749 857 L CB -0.319 41.754 42.059 0.023 0.000 0.901 857 L HN 0.375 nan 8.230 nan 0.000 0.433 858 L N -0.448 120.786 121.223 0.018 0.000 2.046 858 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 858 L C 2.548 179.422 176.870 0.006 0.000 1.077 858 L CA 1.875 56.721 54.840 0.010 0.000 0.747 858 L CB -0.796 41.271 42.059 0.013 0.000 0.896 858 L HN 0.251 nan 8.230 nan 0.000 0.432 859 E N -0.916 119.289 120.200 0.009 0.000 2.085 859 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 859 E C 2.477 179.080 176.600 0.005 0.000 0.994 859 E CA 1.142 57.546 56.400 0.007 0.000 0.801 859 E CB -0.829 28.876 29.700 0.009 0.000 0.743 859 E HN 0.906 nan 8.360 nan 0.000 0.453 860 S N 0.229 115.932 115.700 0.006 0.000 2.419 860 S HA -0.039 4.430 4.470 -0.001 0.000 0.233 860 S C 1.051 175.652 174.600 0.003 0.000 1.016 860 S CA 0.379 58.581 58.200 0.005 0.000 0.974 860 S CB -0.670 62.534 63.200 0.006 0.000 0.786 860 S HN 0.337 nan 8.310 nan 0.000 0.492 861 L N 2.159 123.383 121.223 0.002 0.000 2.439 861 L HA 0.368 4.707 4.340 -0.001 0.000 0.269 861 L C -2.153 174.716 176.870 -0.002 0.000 1.179 861 L CA -2.216 52.624 54.840 -0.001 0.000 0.828 861 L CB -0.319 41.738 42.059 -0.003 0.000 1.106 861 L HN 0.060 nan 8.230 nan 0.000 0.467 862 P HA 0.034 nan 4.420 nan 0.000 0.270 862 P C -0.760 176.538 177.300 -0.005 0.000 1.227 862 P CA -0.277 62.821 63.100 -0.003 0.000 0.788 862 P CB 0.491 32.189 31.700 -0.003 0.000 0.926 863 D N 0.000 120.397 120.400 -0.004 0.000 6.856 863 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 863 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 863 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 863 D HN 0.000 nan 8.370 nan 0.000 0.683