REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3brb_1_A DATA FIRST_RESID 575 DATA SEQUENCE NKLEDVVIDR NLLILGKILG EXEFGSVMEG NLKQEDGTSL KVAVKTMXXX DATA SEQUENCE NSSQREIEEF LSEAACMKDF SHPNVIRLLG VCIEXXXXXX XKPMVILPFM DATA SEQUENCE KYGDLHTYLL YSRLETGPKH IPLQTLLKFM VDIALGMEYL SNRNFLHRDL DATA SEQUENCE AARNCMLRDD MTVCVADFGL SXXXXXXXXX XXXXXXXMPV KWIAIESLAD DATA SEQUENCE RVYTSKSDVW AFGVTMWEIA TRGMTPYPGV QNHEMYDYLL HGHRLKQPED DATA SEQUENCE CLDELYEIMY SCWRTDPLDR PTFSVLRLQL EKLLESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 575 N HA 0.000 nan 4.740 nan 0.000 0.220 575 N C 0.000 175.515 175.510 0.008 0.000 1.280 575 N CA 0.000 53.055 53.050 0.009 0.000 0.885 575 N CB 0.000 38.491 38.487 0.007 0.000 1.341 576 K N 0.379 120.782 120.400 0.006 0.000 2.147 576 K HA 0.338 -3.249 4.320 -13.178 0.000 0.205 576 K C 2.006 178.607 176.600 0.002 0.000 1.049 576 K CA 1.370 57.659 56.287 0.004 0.000 0.936 576 K CB -1.203 31.298 32.500 0.003 0.000 0.722 576 K HN 1.362 nan 8.250 nan 0.000 0.446 577 L N 1.376 122.602 121.223 0.005 0.000 2.922 577 L HA 0.570 -2.997 4.340 -13.178 0.000 0.244 577 L C 1.878 178.753 176.870 0.009 0.000 1.324 577 L CA 1.178 56.019 54.840 0.003 0.000 1.172 577 L CB -1.971 nan 42.059 nan 0.000 1.545 577 L HN 0.547 nan 8.230 nan 0.000 0.438 578 E N -1.521 118.683 120.200 0.007 0.000 2.498 578 E HA 0.251 -3.305 4.350 -13.178 0.000 0.203 578 E C 1.505 178.107 176.600 0.004 0.000 1.013 578 E CA 1.043 57.449 56.400 0.010 0.000 0.927 578 E CB -0.592 29.113 29.700 0.009 0.000 1.012 578 E HN 0.943 nan 8.360 nan 0.000 0.482 579 D N -0.194 120.205 120.400 -0.002 0.000 2.348 579 D HA 0.099 -3.168 4.640 -13.178 0.000 0.216 579 D C 1.857 178.150 176.300 -0.011 0.000 0.970 579 D CA 1.180 55.176 54.000 -0.006 0.000 0.889 579 D CB -0.010 40.785 40.800 -0.009 0.000 0.912 579 D HN 0.343 nan 8.370 nan 0.000 0.524 580 V N 0.026 119.934 119.914 -0.011 0.000 3.406 580 V HA 0.159 -3.627 4.120 -13.178 0.000 0.263 580 V C 0.701 176.796 176.094 0.003 0.000 1.172 580 V CA 0.337 62.628 62.300 -0.016 0.000 1.140 580 V CB 0.492 32.296 31.823 -0.032 0.000 0.784 580 V HN 0.376 nan 8.190 nan 0.000 0.467 581 V N 2.031 121.952 119.914 0.012 0.000 2.530 581 V HA 0.298 -3.489 4.120 -13.178 0.000 0.282 581 V C 0.107 176.207 176.094 0.011 0.000 1.048 581 V CA -0.099 62.213 62.300 0.020 0.000 0.997 581 V CB 1.331 33.168 31.823 0.023 0.000 0.987 581 V HN 0.186 nan 8.190 nan 0.000 0.477 582 I N 3.309 123.887 120.570 0.013 0.000 2.359 582 I HA 0.266 -3.470 4.170 -13.178 0.000 0.294 582 I C 0.115 176.236 176.117 0.007 0.000 0.987 582 I CA -0.584 60.720 61.300 0.008 0.000 1.225 582 I CB 1.574 39.579 38.000 0.007 0.000 1.366 582 I HN 0.561 nan 8.210 nan 0.000 0.466 583 D N 4.524 124.926 120.400 0.003 0.000 2.472 583 D HA -0.067 -3.333 4.640 -13.178 0.000 0.248 583 D C 1.243 177.543 176.300 0.000 0.000 1.174 583 D CA 0.268 54.268 54.000 0.001 0.000 0.883 583 D CB 0.771 41.571 40.800 -0.000 0.000 1.149 583 D HN 0.334 nan 8.370 nan 0.000 0.488 584 R N 3.932 124.432 120.500 -0.000 0.000 2.119 584 R HA -0.210 -3.777 4.340 -13.178 0.000 0.246 584 R C 1.405 177.702 176.300 -0.004 0.000 1.146 584 R CA 2.273 58.371 56.100 -0.002 0.000 0.962 584 R CB -0.612 29.686 30.300 -0.004 0.000 0.863 584 R HN 0.749 nan 8.270 nan 0.000 0.442 585 N N 0.037 118.735 118.700 -0.004 0.000 2.571 585 N HA -0.106 -3.272 4.740 -13.178 0.000 0.189 585 N C 0.892 176.398 175.510 -0.006 0.000 1.154 585 N CA 0.502 53.549 53.050 -0.006 0.000 0.907 585 N CB -0.044 38.440 38.487 -0.006 0.000 0.977 585 N HN 0.315 nan 8.380 nan 0.000 0.449 586 L N 0.080 121.300 121.223 -0.005 0.000 2.592 586 L HA 0.255 -3.311 4.340 -13.178 0.000 0.227 586 L C 0.087 176.953 176.870 -0.007 0.000 1.127 586 L CA -0.113 54.724 54.840 -0.005 0.000 0.884 586 L CB 0.158 42.215 42.059 -0.004 0.000 1.065 586 L HN 0.185 nan 8.230 nan 0.000 0.457 587 L N 0.581 121.800 121.223 -0.007 0.000 2.341 587 L HA 0.528 -3.039 4.340 -13.178 0.000 0.278 587 L C -0.725 176.138 176.870 -0.012 0.000 1.005 587 L CA -0.241 54.594 54.840 -0.008 0.000 0.818 587 L CB 1.556 43.613 42.059 -0.004 0.000 1.259 587 L HN -0.210 nan 8.230 nan 0.000 0.418 588 I N 6.179 126.739 120.570 -0.016 0.000 2.389 588 I HA 0.354 -3.383 4.170 -13.178 0.000 0.288 588 I C -0.438 175.665 176.117 -0.024 0.000 0.999 588 I CA -0.502 60.786 61.300 -0.020 0.000 1.129 588 I CB 1.589 39.574 38.000 -0.025 0.000 1.288 588 I HN 0.509 nan 8.210 nan 0.000 0.444 589 L N 5.609 126.820 121.223 -0.020 0.000 2.289 589 L HA 0.620 -2.946 4.340 -13.178 0.000 0.285 589 L C 0.907 177.761 176.870 -0.026 0.000 1.049 589 L CA -0.165 54.663 54.840 -0.020 0.000 0.804 589 L CB 1.607 43.659 42.059 -0.012 0.000 1.195 589 L HN 0.743 nan 8.230 nan 0.000 0.428 590 G N 2.780 111.560 108.800 -0.033 0.000 3.310 590 G HA2 0.333 -3.613 3.960 -13.178 0.000 0.176 590 G HA3 0.333 -3.613 3.960 -13.178 0.000 0.176 590 G C -0.500 174.385 174.900 -0.024 0.000 1.307 590 G CA -0.571 44.507 45.100 -0.036 0.000 0.935 590 G HN 0.450 nan 8.290 nan 0.000 0.628 591 K N -0.023 120.361 120.400 -0.027 0.000 2.258 591 K HA 0.322 -3.264 4.320 -13.178 0.000 0.264 591 K C -0.207 176.398 176.600 0.008 0.000 1.007 591 K CA -0.007 56.275 56.287 -0.008 0.000 0.941 591 K CB 1.388 33.884 32.500 -0.007 0.000 0.966 591 K HN 0.198 nan 8.250 nan 0.000 0.480 592 I N 3.664 124.244 120.570 0.017 0.000 2.556 592 I HA -0.093 -3.829 4.170 -13.178 0.000 0.284 592 I C 1.114 177.258 176.117 0.046 0.000 1.114 592 I CA 0.156 61.473 61.300 0.028 0.000 1.418 592 I CB 0.439 38.453 38.000 0.023 0.000 1.394 592 I HN 0.518 nan 8.210 nan 0.000 0.552 593 L N 5.646 126.906 121.223 0.062 0.000 2.354 593 L HA 0.347 -3.219 4.340 -13.178 0.000 0.212 593 L C 0.969 177.877 176.870 0.062 0.000 1.091 593 L CA 0.094 54.985 54.840 0.085 0.000 0.828 593 L CB -0.106 42.028 42.059 0.125 0.000 0.973 593 L HN 0.776 nan 8.230 nan 0.000 0.461 594 G N -0.814 108.013 108.800 0.046 0.000 2.667 594 G HA2 0.496 -3.450 3.960 -13.178 0.000 0.294 594 G HA3 0.496 -3.450 3.960 -13.178 0.000 0.294 594 G C -1.843 173.071 174.900 0.024 0.000 1.467 594 G CA -0.321 44.799 45.100 0.033 0.000 0.852 594 G HN -0.176 nan 8.290 nan 0.000 0.521 598 F N 1.310 121.260 119.950 -0.001 0.000 2.698 598 F HA 0.737 -2.643 4.527 -13.178 0.000 0.304 598 F C 0.941 176.739 175.800 -0.004 0.000 1.108 598 F CA 0.837 58.835 58.000 -0.003 0.000 1.263 598 F CB 0.938 39.936 39.000 -0.003 0.000 1.013 598 F HN 1.078 nan 8.300 nan 0.000 0.532 599 G N -0.367 108.433 108.800 -0.001 0.000 2.579 599 G HA2 0.535 -3.412 3.960 -13.178 0.000 0.292 599 G HA3 0.535 -3.412 3.960 -13.178 0.000 0.292 599 G C -1.081 173.821 174.900 0.003 0.000 1.484 599 G CA 0.055 45.156 45.100 0.000 0.000 0.813 599 G HN 0.853 nan 8.290 nan 0.000 0.515 600 S N -1.065 114.637 115.700 0.005 0.000 2.513 600 S HA 0.767 -2.670 4.470 -13.178 0.000 0.299 600 S C -0.417 174.192 174.600 0.014 0.000 1.087 600 S CA -0.840 57.365 58.200 0.009 0.000 1.012 600 S CB 1.901 65.106 63.200 0.008 0.000 1.044 600 S HN 1.861 nan 8.310 nan 0.000 0.485 601 V N 3.192 123.119 119.914 0.021 0.000 2.448 601 V HA 0.733 -3.054 4.120 -13.178 0.000 0.295 601 V C -0.990 175.130 176.094 0.042 0.000 1.025 601 V CA -0.701 61.617 62.300 0.031 0.000 0.859 601 V CB 1.045 32.887 31.823 0.031 0.000 0.988 601 V HN 0.997 nan 8.190 nan 0.000 0.431 602 M N 4.858 124.483 119.600 0.042 0.000 2.535 602 M HA 0.558 -2.869 4.480 -13.178 0.000 0.314 602 M C -0.344 175.985 176.300 0.048 0.000 1.153 602 M CA -0.666 54.656 55.300 0.037 0.000 0.924 602 M CB 2.336 34.946 32.600 0.016 0.000 1.710 602 M HN 0.894 nan 8.290 nan 0.000 0.451 603 E N 0.579 120.792 120.200 0.022 0.000 2.390 603 E HA 0.669 -2.888 4.350 -13.178 0.000 0.261 603 E C -0.102 176.460 176.600 -0.063 0.000 1.076 603 E CA -0.650 55.721 56.400 -0.049 0.000 0.905 603 E CB 0.737 30.321 29.700 -0.193 0.000 0.984 603 E HN 0.750 nan 8.360 nan 0.000 0.427 604 G N 0.929 109.680 108.800 -0.082 0.000 2.649 604 G HA2 0.397 -3.550 3.960 -13.178 0.000 0.290 604 G HA3 0.397 -3.550 3.960 -13.178 0.000 0.290 604 G C -1.494 173.364 174.900 -0.070 0.000 1.426 604 G CA -1.058 44.007 45.100 -0.058 0.000 0.794 604 G HN 0.436 nan 8.290 nan 0.000 0.483 605 N N -0.495 118.174 118.700 -0.051 0.000 2.342 605 N HA 0.591 -2.575 4.740 -13.178 0.000 0.293 605 N C -1.321 174.175 175.510 -0.023 0.000 1.026 605 N CA -0.494 52.530 53.050 -0.043 0.000 0.857 605 N CB 2.339 40.799 38.487 -0.044 0.000 1.256 605 N HN 0.481 nan 8.380 nan 0.000 0.484 606 L N 1.248 122.462 121.223 -0.015 0.000 2.305 606 L HA 0.448 -3.119 4.340 -13.178 0.000 0.284 606 L C -0.113 176.752 176.870 -0.008 0.000 1.013 606 L CA -0.511 54.325 54.840 -0.008 0.000 0.819 606 L CB 0.819 42.877 42.059 -0.001 0.000 1.227 606 L HN 0.255 nan 8.230 nan 0.000 0.417 607 K N 4.634 125.029 120.400 -0.008 0.000 2.339 607 K HA 0.238 -3.349 4.320 -13.178 0.000 0.286 607 K C -0.684 175.913 176.600 -0.005 0.000 1.050 607 K CA -0.076 56.206 56.287 -0.007 0.000 0.956 607 K CB 0.618 33.114 32.500 -0.008 0.000 0.990 607 K HN 0.732 nan 8.250 nan 0.000 0.475 608 Q N 2.270 122.067 119.800 -0.004 0.000 2.215 608 Q HA 0.127 -3.439 4.340 -13.178 0.000 0.256 608 Q C 0.808 176.806 176.000 -0.003 0.000 0.972 608 Q CA -0.533 55.268 55.803 -0.003 0.000 0.889 608 Q CB 1.245 29.982 28.738 -0.002 0.000 1.281 608 Q HN 0.537 nan 8.270 nan 0.000 0.456 609 E N 0.753 120.952 120.200 -0.003 0.000 2.209 609 E HA -0.227 -3.783 4.350 -13.178 0.000 0.196 609 E C 0.945 177.543 176.600 -0.002 0.000 0.993 609 E CA 0.684 57.083 56.400 -0.002 0.000 0.819 609 E CB 0.159 29.857 29.700 -0.002 0.000 0.745 609 E HN 0.570 nan 8.360 nan 0.000 0.477 610 D N -0.453 119.945 120.400 -0.002 0.000 2.239 610 D HA -0.190 -3.456 4.640 -13.178 0.000 0.202 610 D C 1.594 177.892 176.300 -0.003 0.000 0.993 610 D CA 1.697 55.695 54.000 -0.002 0.000 0.874 610 D CB -0.080 40.719 40.800 -0.002 0.000 0.922 610 D HN 0.396 nan 8.370 nan 0.000 0.464 611 G N -0.826 107.972 108.800 -0.003 0.000 2.299 611 G HA2 -0.294 -4.241 3.960 -13.178 0.000 0.237 611 G HA3 -0.294 -4.241 3.960 -13.178 0.000 0.237 611 G C 0.690 175.587 174.900 -0.005 0.000 1.027 611 G CA 1.013 46.111 45.100 -0.004 0.000 0.619 611 G HN 0.675 nan 8.290 nan 0.000 0.513 612 T N -0.786 113.765 114.554 -0.005 0.000 2.849 612 T HA 0.649 -2.908 4.350 -13.178 0.000 0.284 612 T C 0.204 174.900 174.700 -0.007 0.000 1.004 612 T CA 0.646 62.743 62.100 -0.006 0.000 1.021 612 T CB 1.881 70.746 68.868 -0.004 0.000 1.013 612 T HN 0.563 nan 8.240 nan 0.000 0.527 613 S N 0.981 116.675 115.700 -0.009 0.000 2.472 613 S HA 0.618 -2.818 4.470 -13.178 0.000 0.303 613 S C -0.816 173.777 174.600 -0.011 0.000 1.099 613 S CA -0.787 57.405 58.200 -0.012 0.000 1.077 613 S CB 0.902 64.092 63.200 -0.017 0.000 1.031 613 S HN 0.746 nan 8.310 nan 0.000 0.487 614 L N 3.268 124.486 121.223 -0.008 0.000 2.334 614 L HA 0.656 -2.910 4.340 -13.178 0.000 0.276 614 L C -0.459 176.407 176.870 -0.006 0.000 1.014 614 L CA -0.657 54.183 54.840 -0.001 0.000 0.815 614 L CB 1.252 43.316 42.059 0.008 0.000 1.268 614 L HN 0.389 nan 8.230 nan 0.000 0.428 615 K N 3.245 123.643 120.400 -0.003 0.000 2.379 615 K HA 0.504 -3.082 4.320 -13.178 0.000 0.284 615 K C -0.915 175.725 176.600 0.067 0.000 1.044 615 K CA -0.072 56.199 56.287 -0.026 0.000 0.974 615 K CB 0.454 32.905 32.500 -0.082 0.000 0.962 615 K HN 0.494 nan 8.250 nan 0.000 0.474 616 V N 0.534 120.474 119.914 0.044 0.000 3.074 616 V HA 0.926 -2.861 4.120 -13.178 0.000 0.314 616 V C -0.684 175.506 176.094 0.161 0.000 1.117 616 V CA -1.191 61.174 62.300 0.109 0.000 1.014 616 V CB 1.783 33.637 31.823 0.051 0.000 1.057 616 V HN 0.732 nan 8.190 nan 0.000 0.438 617 A N 1.763 124.695 122.820 0.186 0.000 2.317 617 A HA 0.867 -2.720 4.320 -13.178 0.000 0.327 617 A C -0.656 176.972 177.584 0.075 0.000 1.178 617 A CA -0.654 51.482 52.037 0.165 0.000 0.817 617 A CB 1.395 20.497 19.000 0.169 0.000 1.189 617 A HN 1.366 nan 8.150 nan 0.000 0.489 618 V N 3.085 123.033 119.914 0.057 0.000 2.487 618 V HA 0.404 -3.383 4.120 -13.178 0.000 0.298 618 V C -0.233 175.878 176.094 0.029 0.000 1.028 618 V CA -0.669 61.651 62.300 0.034 0.000 0.860 618 V CB 1.628 33.465 31.823 0.024 0.000 0.991 618 V HN 0.872 nan 8.190 nan 0.000 0.427 619 K N 2.952 123.367 120.400 0.024 0.000 2.323 619 K HA 0.601 -2.986 4.320 -13.178 0.000 0.259 619 K C -0.001 176.614 176.600 0.025 0.000 0.947 619 K CA -0.487 55.813 56.287 0.022 0.000 0.819 619 K CB 2.271 34.780 32.500 0.016 0.000 1.109 619 K HN 0.875 nan 8.250 nan 0.000 0.429 620 T N 0.498 115.060 114.554 0.014 0.000 2.927 620 T HA 0.749 -2.807 4.350 -13.178 0.000 0.281 620 T C 0.210 174.907 174.700 -0.005 0.000 0.998 620 T CA -0.768 61.333 62.100 0.001 0.000 1.019 620 T CB 0.977 69.839 68.868 -0.010 0.000 1.061 620 T HN 0.703 nan 8.240 nan 0.000 0.518 626 S N -0.161 115.523 115.700 -0.028 0.000 2.663 626 S HA 0.308 -3.129 4.470 -13.178 0.000 0.243 626 S C 0.405 174.992 174.600 -0.023 0.000 1.009 626 S CA -0.275 57.905 58.200 -0.032 0.000 0.988 626 S CB 0.006 63.188 63.200 -0.030 0.000 0.896 626 S HN 0.597 nan 8.310 nan 0.000 0.502 627 S N 0.278 115.969 115.700 -0.015 0.000 2.566 627 S HA 0.384 -3.053 4.470 -13.178 0.000 0.280 627 S C 1.630 176.228 174.600 -0.003 0.000 1.343 627 S CA 0.814 59.010 58.200 -0.007 0.000 1.036 627 S CB 0.819 64.018 63.200 -0.002 0.000 0.866 627 S HN 0.793 nan 8.310 nan 0.000 0.526 628 Q N 2.789 122.590 119.800 0.002 0.000 2.245 628 Q HA -0.003 -3.569 4.340 -13.178 0.000 0.201 628 Q C 2.459 178.468 176.000 0.016 0.000 0.955 628 Q CA 1.725 57.532 55.803 0.007 0.000 0.870 628 Q CB -1.280 27.461 28.738 0.006 0.000 0.945 628 Q HN 0.974 nan 8.270 nan 0.000 0.461 629 R N 0.750 121.259 120.500 0.015 0.000 2.090 629 R HA -0.013 -3.580 4.340 -13.178 0.000 0.228 629 R C 2.057 178.376 176.300 0.030 0.000 1.110 629 R CA 1.862 57.975 56.100 0.020 0.000 0.973 629 R CB -0.743 29.567 30.300 0.015 0.000 0.869 629 R HN 0.702 nan 8.270 nan 0.000 0.440 630 E N -0.216 120.001 120.200 0.027 0.000 2.158 630 E HA -0.024 -3.580 4.350 -13.178 0.000 0.191 630 E C 1.882 178.520 176.600 0.063 0.000 0.982 630 E CA 1.232 57.655 56.400 0.039 0.000 0.823 630 E CB -0.314 29.397 29.700 0.019 0.000 0.766 630 E HN 0.329 nan 8.360 nan 0.000 0.468 631 I N 0.483 121.079 120.570 0.043 0.000 2.500 631 I HA -0.070 -3.806 4.170 -13.178 0.000 0.252 631 I C 2.323 178.507 176.117 0.112 0.000 1.142 631 I CA 1.818 63.152 61.300 0.057 0.000 1.451 631 I CB -0.622 37.383 38.000 0.009 0.000 1.093 631 I HN 0.563 nan 8.210 nan 0.000 0.430 632 E N -0.629 119.617 120.200 0.078 0.000 2.152 632 E HA -0.277 -3.834 4.350 -13.178 0.000 0.192 632 E C 2.002 178.651 176.600 0.083 0.000 0.983 632 E CA 1.281 57.724 56.400 0.072 0.000 0.818 632 E CB -0.785 28.942 29.700 0.044 0.000 0.758 632 E HN 0.831 nan 8.360 nan 0.000 0.467 633 E N -1.777 118.479 120.200 0.093 0.000 2.274 633 E HA -0.040 -3.597 4.350 -13.178 0.000 0.194 633 E C 1.702 178.373 176.600 0.118 0.000 0.996 633 E CA 0.775 57.226 56.400 0.086 0.000 0.840 633 E CB -0.185 29.561 29.700 0.078 0.000 0.772 633 E HN 0.611 nan 8.360 nan 0.000 0.491 634 F N 0.616 120.572 119.950 0.010 0.000 2.149 634 F HA -0.020 -3.400 4.527 -13.178 0.000 0.294 634 F C 1.794 177.599 175.800 0.009 0.000 1.095 634 F CA 0.927 58.934 58.000 0.011 0.000 1.276 634 F CB -0.012 38.990 39.000 0.004 0.000 1.023 634 F HN -0.053 nan 8.300 nan 0.000 0.480 635 L N -0.520 120.811 121.223 0.180 0.000 2.083 635 L HA -0.224 -3.791 4.340 -13.178 0.000 0.209 635 L C 2.735 179.586 176.870 -0.031 0.000 1.083 635 L CA 1.497 56.377 54.840 0.068 0.000 0.752 635 L CB -1.192 40.927 42.059 0.099 0.000 0.899 635 L HN 0.294 nan 8.230 nan 0.000 0.433 636 S N 0.098 115.791 115.700 -0.011 0.000 2.353 636 S HA -0.296 -3.733 4.470 -13.178 0.000 0.222 636 S C 1.959 176.524 174.600 -0.059 0.000 1.035 636 S CA 1.903 60.088 58.200 -0.024 0.000 1.025 636 S CB -0.222 62.981 63.200 0.005 0.000 0.902 636 S HN 0.494 nan 8.310 nan 0.000 0.440 637 E N 0.498 120.655 120.200 -0.071 0.000 2.097 637 E HA -0.164 -3.720 4.350 -13.178 0.000 0.196 637 E C 2.149 178.644 176.600 -0.174 0.000 1.000 637 E CA 1.246 57.605 56.400 -0.069 0.000 0.804 637 E CB -0.538 29.112 29.700 -0.082 0.000 0.740 637 E HN 0.666 nan 8.360 nan 0.000 0.454 638 A N 1.016 123.662 122.820 -0.289 0.000 1.902 638 A HA -0.090 -3.676 4.320 -13.178 0.000 0.217 638 A C 2.408 179.858 177.584 -0.223 0.000 1.181 638 A CA 1.800 53.661 52.037 -0.294 0.000 0.623 638 A CB -0.828 17.989 19.000 -0.305 0.000 0.818 638 A HN 0.428 nan 8.150 nan 0.000 0.443 639 A N -1.168 121.553 122.820 -0.165 0.000 1.908 639 A HA -0.211 -3.797 4.320 -13.178 0.000 0.218 639 A C 2.354 179.812 177.584 -0.210 0.000 1.181 639 A CA 1.661 53.612 52.037 -0.142 0.000 0.627 639 A CB -1.403 17.546 19.000 -0.084 0.000 0.818 639 A HN 0.622 nan 8.150 nan 0.000 0.445 640 C N -0.757 118.402 119.300 -0.235 0.000 2.413 640 C HA -0.171 -3.618 4.460 -13.178 0.000 0.278 640 C C 2.887 177.365 174.990 -0.853 0.000 1.224 640 C CA 1.696 60.499 59.018 -0.359 0.000 1.732 640 C CB -1.205 26.422 27.740 -0.188 0.000 2.050 640 C HN 0.669 nan 8.230 nan 0.000 0.463 641 M N -0.056 119.031 119.600 -0.854 0.000 2.279 641 M HA -0.143 -3.569 4.480 -13.178 0.000 0.264 641 M C 2.222 178.134 176.300 -0.647 0.000 1.062 641 M CA 1.516 56.141 55.300 -1.124 0.000 1.099 641 M CB -0.522 31.811 32.600 -0.444 0.000 1.394 641 M HN 0.373 nan 8.290 nan 0.000 0.426 642 K N 0.362 120.532 120.400 -0.383 0.000 2.211 642 K HA -0.157 -3.743 4.320 -13.178 0.000 0.203 642 K C 0.689 177.199 176.600 -0.150 0.000 1.050 642 K CA 1.150 57.319 56.287 -0.196 0.000 0.945 642 K CB 0.084 32.503 32.500 -0.134 0.000 0.732 642 K HN 0.229 nan 8.250 nan 0.000 0.451 643 D N -0.011 120.255 120.400 -0.224 0.000 2.355 643 D HA -0.036 -3.302 4.640 -13.178 0.000 0.218 643 D C -0.244 176.120 176.300 0.106 0.000 1.004 643 D CA 0.346 54.300 54.000 -0.077 0.000 0.880 643 D CB 0.002 40.756 40.800 -0.077 0.000 0.911 643 D HN 0.015 nan 8.370 nan 0.000 0.528 644 F N 1.011 120.989 119.950 0.047 0.000 2.506 644 F HA 0.205 -3.174 4.527 -13.175 0.000 0.371 644 F C 1.050 176.873 175.800 0.039 0.000 1.078 644 F CA -0.875 57.209 58.000 0.139 0.000 1.195 644 F CB 0.686 39.745 39.000 0.098 0.000 1.099 644 F HN -0.373 nan 8.300 nan 0.000 0.548 645 S N 3.657 119.470 115.700 0.189 0.000 2.524 645 S HA 0.390 -3.046 4.470 -13.178 0.000 0.227 645 S C -1.386 173.076 174.600 -0.230 0.000 1.304 645 S CA -0.351 57.845 58.200 -0.006 0.000 1.185 645 S CB -0.249 62.981 63.200 0.050 0.000 1.104 645 S HN 0.770 nan 8.310 nan 0.000 0.475 646 H N 3.544 122.344 119.070 -0.450 0.000 2.954 646 H HA 0.466 -2.883 4.556 -13.176 0.000 0.361 646 H C -2.176 172.989 175.328 -0.272 0.000 1.122 646 H CA -1.477 54.256 56.048 -0.525 0.000 1.217 646 H CB 1.930 31.029 29.762 -1.105 0.000 1.776 646 H HN 0.250 nan 8.280 nan 0.000 0.533 647 P HA -0.103 nan 4.420 nan 0.000 0.221 647 P C -0.225 177.091 177.300 0.027 0.000 1.145 647 P CA 1.181 64.190 63.100 -0.151 0.000 0.795 647 P CB 0.278 31.853 31.700 -0.208 0.000 0.775 648 N N -0.987 117.867 118.700 0.256 0.000 2.238 648 N HA 0.169 -2.998 4.740 -13.178 0.000 0.222 648 N C -0.803 174.755 175.510 0.079 0.000 1.133 648 N CA -0.180 52.976 53.050 0.177 0.000 0.854 648 N CB 0.723 39.322 38.487 0.187 0.000 1.041 648 N HN -0.078 nan 8.380 nan 0.000 0.510 649 V N 1.363 121.312 119.914 0.058 0.000 2.577 649 V HA 0.315 -3.471 4.120 -13.178 0.000 0.303 649 V C -0.044 176.129 176.094 0.133 0.000 1.042 649 V CA -1.018 61.312 62.300 0.050 0.000 0.872 649 V CB 2.299 34.043 31.823 -0.131 0.000 0.998 649 V HN 0.170 nan 8.190 nan 0.000 0.423 650 I N 4.467 125.169 120.570 0.219 0.000 2.692 650 I HA 0.266 -3.470 4.170 -13.178 0.000 0.284 650 I C 0.601 176.813 176.117 0.160 0.000 1.159 650 I CA 0.009 61.387 61.300 0.130 0.000 1.423 650 I CB 0.369 38.402 38.000 0.055 0.000 1.380 650 I HN 0.674 nan 8.210 nan 0.000 0.580 651 R N 7.158 127.707 120.500 0.081 0.000 2.338 651 R HA 0.355 -3.212 4.340 -13.178 0.000 0.317 651 R C -1.139 175.169 176.300 0.014 0.000 0.968 651 R CA -0.890 55.255 56.100 0.077 0.000 0.849 651 R CB 1.290 31.622 30.300 0.053 0.000 1.128 651 R HN 0.639 nan 8.270 nan 0.000 0.448 652 L N 5.509 126.723 121.223 -0.016 0.000 2.462 652 L HA 0.061 -3.506 4.340 -13.178 0.000 0.272 652 L C 0.588 177.432 176.870 -0.043 0.000 1.166 652 L CA 0.387 55.190 54.840 -0.061 0.000 0.880 652 L CB 0.683 42.675 42.059 -0.111 0.000 1.142 652 L HN 0.840 nan 8.230 nan 0.000 0.473 653 L N 4.878 126.083 121.223 -0.029 0.000 2.209 653 L HA 0.338 -3.229 4.340 -13.178 0.000 0.207 653 L C 1.131 177.989 176.870 -0.021 0.000 1.094 653 L CA 0.707 55.537 54.840 -0.018 0.000 0.790 653 L CB -0.490 41.565 42.059 -0.006 0.000 0.932 653 L HN 0.897 nan 8.230 nan 0.000 0.447 654 G N -0.965 107.822 108.800 -0.022 0.000 2.327 654 G HA2 0.365 -3.582 3.960 -13.178 0.000 0.291 654 G HA3 0.365 -3.582 3.960 -13.178 0.000 0.291 654 G C -1.815 173.089 174.900 0.007 0.000 1.290 654 G CA -0.091 45.000 45.100 -0.014 0.000 0.857 654 G HN -0.083 nan 8.290 nan 0.000 0.520 655 V N -3.140 116.793 119.914 0.031 0.000 2.789 655 V HA 0.774 -3.013 4.120 -13.178 0.000 0.311 655 V C -0.051 176.076 176.094 0.055 0.000 1.073 655 V CA -1.092 61.252 62.300 0.073 0.000 0.921 655 V CB 1.072 32.996 31.823 0.168 0.000 1.009 655 V HN 1.124 nan 8.190 nan 0.000 0.426 656 C N 4.664 123.991 119.300 0.045 0.000 2.358 656 C HA 0.734 -2.712 4.460 -13.178 0.000 0.342 656 C C 0.155 175.156 174.990 0.018 0.000 1.234 656 C CA -0.356 58.677 59.018 0.025 0.000 1.969 656 C CB 0.344 28.091 27.740 0.013 0.000 2.346 656 C HN 0.838 nan 8.230 nan 0.000 0.525 657 I N 2.961 123.535 120.570 0.007 0.000 2.411 657 I HA 0.321 -3.415 4.170 -13.178 0.000 0.284 657 I C 0.254 176.360 176.117 -0.017 0.000 1.012 657 I CA 0.106 61.399 61.300 -0.012 0.000 1.119 657 I CB 0.831 38.826 38.000 -0.008 0.000 1.261 657 I HN 0.705 nan 8.210 nan 0.000 0.448 667 P HA 0.564 nan 4.420 nan 0.000 0.280 667 P C -0.615 176.647 177.300 -0.063 0.000 1.244 667 P CA -0.316 62.697 63.100 -0.146 0.000 0.784 667 P CB 0.737 32.195 31.700 -0.404 0.000 0.913 668 M N 2.705 122.310 119.600 0.008 0.000 2.259 668 M HA 0.333 -3.094 4.480 -13.178 0.000 0.304 668 M C -0.144 176.203 176.300 0.078 0.000 1.019 668 M CA -1.131 54.190 55.300 0.035 0.000 0.922 668 M CB 2.709 35.319 32.600 0.017 0.000 1.600 668 M HN 0.132 nan 8.290 nan 0.000 0.433 669 V N 3.081 123.048 119.914 0.088 0.000 2.532 669 V HA 0.662 -3.124 4.120 -13.178 0.000 0.295 669 V C -0.872 175.239 176.094 0.028 0.000 1.041 669 V CA -0.571 61.773 62.300 0.073 0.000 0.926 669 V CB 1.429 33.297 31.823 0.075 0.000 0.992 669 V HN 0.698 nan 8.190 nan 0.000 0.457 670 I N 6.292 126.869 120.570 0.013 0.000 2.382 670 I HA 0.566 -3.170 4.170 -13.178 0.000 0.286 670 I C -0.271 175.844 176.117 -0.003 0.000 1.002 670 I CA -0.492 60.814 61.300 0.010 0.000 1.135 670 I CB 0.920 38.927 38.000 0.011 0.000 1.288 670 I HN 0.652 nan 8.210 nan 0.000 0.448 671 L N 7.462 128.688 121.223 0.005 0.000 2.341 671 L HA 0.632 -2.935 4.340 -13.178 0.000 0.267 671 L C -2.383 174.504 176.870 0.029 0.000 1.009 671 L CA -1.923 52.915 54.840 -0.004 0.000 0.819 671 L CB 2.149 44.190 42.059 -0.030 0.000 1.323 671 L HN 0.307 nan 8.230 nan 0.000 0.425 672 P HA -0.023 nan 4.420 nan 0.000 0.268 672 P C -0.862 176.485 177.300 0.078 0.000 1.205 672 P CA 0.008 63.139 63.100 0.052 0.000 0.771 672 P CB 0.406 32.120 31.700 0.024 0.000 0.858 673 F N 3.877 123.812 119.950 -0.025 0.000 2.456 673 F HA 0.241 -3.138 4.527 -13.175 0.000 0.358 673 F C 0.323 176.102 175.800 -0.034 0.000 1.095 673 F CA -0.201 57.784 58.000 -0.025 0.000 1.216 673 F CB 0.462 39.445 39.000 -0.027 0.000 1.125 673 F HN 0.124 nan 8.300 nan 0.000 0.549 674 M N 7.900 127.092 119.600 -0.679 0.000 2.055 674 M HA 0.158 -3.268 4.480 -13.178 0.000 0.346 674 M C 0.953 176.822 176.300 -0.719 0.000 1.074 674 M CA -0.426 54.587 55.300 -0.478 0.000 1.009 674 M CB 1.332 33.755 32.600 -0.295 0.000 1.423 674 M HN 0.703 nan 8.290 nan 0.000 0.410 675 K N 1.243 121.391 120.400 -0.421 0.000 2.211 675 K HA -0.166 -3.753 4.320 -13.178 0.000 0.204 675 K C 0.384 176.901 176.600 -0.139 0.000 1.047 675 K CA 1.752 57.915 56.287 -0.206 0.000 0.935 675 K CB -0.176 32.257 32.500 -0.112 0.000 0.728 675 K HN 0.425 nan 8.250 nan 0.000 0.452 676 Y N 1.338 121.597 120.300 -0.067 0.000 2.490 676 Y HA 0.228 -3.129 4.550 -13.178 0.000 0.281 676 Y C 1.534 177.422 175.900 -0.020 0.000 1.174 676 Y CA -0.077 58.021 58.100 -0.002 0.000 1.295 676 Y CB -0.092 38.359 38.460 -0.016 0.000 1.062 676 Y HN 0.432 nan 8.280 nan 0.000 0.522 677 G N 0.925 109.729 108.800 0.007 0.000 2.645 677 G HA2 -0.250 -4.197 3.960 -13.178 0.000 0.239 677 G HA3 -0.250 -4.197 3.960 -13.178 0.000 0.239 677 G C -0.450 174.430 174.900 -0.034 0.000 1.331 677 G CA -0.226 44.852 45.100 -0.037 0.000 0.890 677 G HN 0.352 nan 8.290 nan 0.000 0.572 678 D N -0.152 120.234 120.400 -0.024 0.000 2.283 678 D HA 0.360 -2.906 4.640 -13.178 0.000 0.248 678 D C 1.594 177.875 176.300 -0.032 0.000 1.072 678 D CA -0.311 53.670 54.000 -0.032 0.000 0.929 678 D CB 1.765 42.558 40.800 -0.011 0.000 1.182 678 D HN 0.616 nan 8.370 nan 0.000 0.433 679 L N 1.462 122.643 121.223 -0.070 0.000 2.141 679 L HA -0.166 -3.732 4.340 -13.178 0.000 0.209 679 L C 2.205 179.065 176.870 -0.016 0.000 1.094 679 L CA 1.523 56.281 54.840 -0.137 0.000 0.763 679 L CB -0.996 40.929 42.059 -0.222 0.000 0.908 679 L HN 0.630 nan 8.230 nan 0.000 0.437 680 H N -0.806 118.232 119.070 -0.054 0.000 2.293 680 H HA -0.149 -3.501 4.556 -13.181 0.000 0.300 680 H C 1.722 176.997 175.328 -0.089 0.000 1.082 680 H CA 2.109 58.138 56.048 -0.032 0.000 1.308 680 H CB 0.093 29.851 29.762 -0.007 0.000 1.375 680 H HN 0.371 nan 8.280 nan 0.000 0.495 681 T N 0.474 114.963 114.554 -0.108 0.000 2.720 681 T HA -0.224 -3.781 4.350 -13.178 0.000 0.268 681 T C 1.806 176.179 174.700 -0.545 0.000 1.037 681 T CA 1.620 63.486 62.100 -0.390 0.000 1.144 681 T CB -0.873 67.782 68.868 -0.354 0.000 0.864 681 T HN 0.442 nan 8.240 nan 0.000 0.444 682 Y N 1.853 121.950 120.300 -0.338 0.000 2.128 682 Y HA -0.158 -3.516 4.550 -13.180 0.000 0.284 682 Y C 2.071 177.884 175.900 -0.146 0.000 1.154 682 Y CA 1.243 59.240 58.100 -0.173 0.000 1.149 682 Y CB -0.490 37.893 38.460 -0.129 0.000 0.976 682 Y HN 0.110 nan 8.280 nan 0.000 0.505 683 L N -0.474 120.719 121.223 -0.050 0.000 2.042 683 L HA -0.285 -3.851 4.340 -13.178 0.000 0.210 683 L C 2.440 179.195 176.870 -0.193 0.000 1.076 683 L CA 1.453 56.233 54.840 -0.100 0.000 0.749 683 L CB -0.752 41.253 42.059 -0.091 0.000 0.893 683 L HN 0.307 nan 8.230 nan 0.000 0.432 684 L N -1.627 119.423 121.223 -0.288 0.000 2.046 684 L HA -0.249 -3.816 4.340 -13.178 0.000 0.208 684 L C 2.535 179.350 176.870 -0.092 0.000 1.077 684 L CA 1.536 56.242 54.840 -0.224 0.000 0.747 684 L CB -0.741 41.150 42.059 -0.279 0.000 0.896 684 L HN 0.216 nan 8.230 nan 0.000 0.432 685 Y N 0.091 120.296 120.300 -0.157 0.000 2.274 685 Y HA -0.258 -3.613 4.550 -13.174 0.000 0.290 685 Y C 2.998 178.778 175.900 -0.200 0.000 1.145 685 Y CA 0.679 58.679 58.100 -0.166 0.000 1.203 685 Y CB -0.308 38.040 38.460 -0.187 0.000 0.984 685 Y HN 0.347 nan 8.280 nan 0.000 0.533 686 S N 0.501 116.128 115.700 -0.121 0.000 2.469 686 S HA -0.133 -3.570 4.470 -13.178 0.000 0.238 686 S C 1.470 176.044 174.600 -0.044 0.000 0.998 686 S CA 0.637 58.751 58.200 -0.144 0.000 0.957 686 S CB -0.300 62.780 63.200 -0.200 0.000 0.764 686 S HN 0.428 nan 8.310 nan 0.000 0.514 687 R N 0.287 120.774 120.500 -0.022 0.000 2.334 687 R HA 0.429 -3.138 4.340 -13.178 0.000 0.220 687 R C -0.477 175.830 176.300 0.012 0.000 0.917 687 R CA 0.089 56.192 56.100 0.006 0.000 1.073 687 R CB 0.007 30.304 30.300 -0.004 0.000 1.056 687 R HN 0.395 nan 8.270 nan 0.000 0.506 688 L N 0.945 122.175 121.223 0.013 0.000 2.408 688 L HA 0.309 -3.258 4.340 -13.178 0.000 0.268 688 L C 0.013 176.874 176.870 -0.015 0.000 0.986 688 L CA -1.137 53.709 54.840 0.009 0.000 0.820 688 L CB 2.230 44.309 42.059 0.034 0.000 1.303 688 L HN -0.030 nan 8.230 nan 0.000 0.411 689 E N 0.931 121.120 120.200 -0.018 0.000 2.459 689 E HA -0.036 -3.593 4.350 -13.178 0.000 0.264 689 E C 1.062 177.630 176.600 -0.054 0.000 1.055 689 E CA 1.234 57.616 56.400 -0.029 0.000 0.957 689 E CB 0.395 30.082 29.700 -0.021 0.000 0.952 689 E HN 0.898 nan 8.360 nan 0.000 0.448 690 T N -1.775 112.745 114.554 -0.058 0.000 7.679 690 T HA -0.192 -3.748 4.350 -13.178 0.000 0.300 690 T C 0.656 175.280 174.700 -0.125 0.000 2.098 690 T CA 1.463 63.514 62.100 -0.083 0.000 3.313 690 T CB -1.778 67.032 68.868 -0.096 0.000 1.898 690 T HN 0.739 nan 8.240 nan 0.000 1.144 691 G N 1.898 110.625 108.800 -0.121 0.000 2.537 691 G HA2 0.668 -3.278 3.960 -13.178 0.000 0.297 691 G HA3 0.668 -3.278 3.960 -13.178 0.000 0.297 691 G C -2.121 172.716 174.900 -0.106 0.000 1.310 691 G CA -0.937 44.080 45.100 -0.138 0.000 1.027 691 G HN 0.525 nan 8.290 nan 0.000 0.505 692 P HA 0.311 nan 4.420 nan 0.000 0.271 692 P C 0.364 177.613 177.300 -0.084 0.000 1.238 692 P CA -0.178 62.846 63.100 -0.127 0.000 0.794 692 P CB 0.179 31.702 31.700 -0.294 0.000 0.959 693 K N 0.385 120.771 120.400 -0.024 0.000 2.143 693 K HA 0.010 -3.577 4.320 -13.178 0.000 0.239 693 K C 0.374 176.988 176.600 0.023 0.000 1.048 693 K CA 0.062 56.357 56.287 0.013 0.000 0.867 693 K CB -1.029 31.493 32.500 0.037 0.000 1.088 693 K HN 0.833 nan 8.250 nan 0.000 0.510 694 H N -0.306 118.750 119.070 -0.023 0.000 3.125 694 H HA 0.155 -3.195 4.556 -13.178 0.000 0.310 694 H C -0.181 175.148 175.328 0.002 0.000 0.980 694 H CA 0.466 56.504 56.048 -0.017 0.000 1.422 694 H CB -0.360 29.392 29.762 -0.017 0.000 1.432 694 H HN 0.412 nan 8.280 nan 0.000 0.577 695 I N 9.228 129.485 120.570 -0.521 0.000 2.337 695 I HA 0.195 -3.541 4.170 -13.178 0.000 0.291 695 I C -1.809 174.031 176.117 -0.461 0.000 1.046 695 I CA -2.011 59.103 61.300 -0.311 0.000 1.324 695 I CB 0.986 38.941 38.000 -0.076 0.000 1.409 695 I HN 0.604 nan 8.210 nan 0.000 0.494 696 P HA 0.004 nan 4.420 nan 0.000 0.272 696 P C 0.702 177.943 177.300 -0.098 0.000 1.240 696 P CA -0.524 62.519 63.100 -0.094 0.000 0.791 696 P CB 1.219 32.912 31.700 -0.012 0.000 0.978 697 L N 1.581 122.781 121.223 -0.039 0.000 2.043 697 L HA -0.243 -3.809 4.340 -13.178 0.000 0.212 697 L C 2.386 179.218 176.870 -0.063 0.000 1.075 697 L CA 2.165 56.982 54.840 -0.039 0.000 0.752 697 L CB -1.577 40.477 42.059 -0.008 0.000 0.891 697 L HN 0.279 nan 8.230 nan 0.000 0.432 698 Q N -1.233 118.527 119.800 -0.065 0.000 2.135 698 Q HA -0.160 -3.726 4.340 -13.178 0.000 0.204 698 Q C 2.057 177.966 176.000 -0.151 0.000 0.981 698 Q CA 2.390 58.145 55.803 -0.080 0.000 0.856 698 Q CB -0.542 28.159 28.738 -0.060 0.000 0.902 698 Q HN 0.528 nan 8.270 nan 0.000 0.425 699 T N 0.408 114.833 114.554 -0.215 0.000 2.857 699 T HA -0.013 -3.570 4.350 -13.178 0.000 0.266 699 T C 1.709 176.039 174.700 -0.617 0.000 1.048 699 T CA 0.735 62.576 62.100 -0.431 0.000 1.139 699 T CB -0.131 68.499 68.868 -0.397 0.000 0.874 699 T HN 0.145 nan 8.240 nan 0.000 0.455 700 L N 0.510 121.560 121.223 -0.289 0.000 2.056 700 L HA -0.005 -3.572 4.340 -13.178 0.000 0.207 700 L C 2.482 179.347 176.870 -0.008 0.000 1.078 700 L CA 1.072 55.871 54.840 -0.069 0.000 0.749 700 L CB -0.642 41.425 42.059 0.014 0.000 0.901 700 L HN 0.232 nan 8.230 nan 0.000 0.433 701 L N -0.181 121.017 121.223 -0.041 0.000 2.046 701 L HA -0.228 -3.794 4.340 -13.178 0.000 0.208 701 L C 2.717 179.595 176.870 0.013 0.000 1.077 701 L CA 1.040 55.884 54.840 0.007 0.000 0.747 701 L CB -0.483 41.574 42.059 -0.004 0.000 0.896 701 L HN 0.217 nan 8.230 nan 0.000 0.432 702 K N 0.455 120.806 120.400 -0.083 0.000 2.057 702 K HA -0.174 -3.761 4.320 -13.178 0.000 0.207 702 K C 1.862 178.491 176.600 0.049 0.000 1.049 702 K CA 1.644 57.891 56.287 -0.067 0.000 0.931 702 K CB -0.444 31.953 32.500 -0.171 0.000 0.714 702 K HN 0.007 nan 8.250 nan 0.000 0.440 703 F N 0.651 120.625 119.950 0.040 0.000 2.091 703 F HA -0.180 -3.562 4.527 -13.182 0.000 0.299 703 F C 2.221 178.083 175.800 0.103 0.000 1.103 703 F CA 1.425 59.455 58.000 0.051 0.000 1.228 703 F CB -0.902 38.121 39.000 0.038 0.000 0.984 703 F HN 0.013 nan 8.300 nan 0.000 0.477 704 M N -0.822 118.963 119.600 0.309 0.000 2.117 704 M HA -0.172 -3.598 4.480 -13.178 0.000 0.262 704 M C 2.202 178.702 176.300 0.332 0.000 1.065 704 M CA 1.148 56.636 55.300 0.313 0.000 1.114 704 M CB -0.718 32.016 32.600 0.223 0.000 1.361 704 M HN -0.056 nan 8.290 nan 0.000 0.408 705 V N 0.719 120.763 119.914 0.217 0.000 2.287 705 V HA -0.297 -4.084 4.120 -13.178 0.000 0.248 705 V C 1.803 177.981 176.094 0.140 0.000 1.053 705 V CA 2.022 64.417 62.300 0.158 0.000 1.027 705 V CB -0.768 31.116 31.823 0.102 0.000 0.646 705 V HN 0.405 nan 8.190 nan 0.000 0.447 706 D N 0.030 120.525 120.400 0.158 0.000 2.104 706 D HA -0.159 -3.426 4.640 -13.178 0.000 0.194 706 D C 2.010 178.379 176.300 0.115 0.000 0.994 706 D CA 1.587 55.672 54.000 0.141 0.000 0.830 706 D CB -0.268 40.633 40.800 0.168 0.000 0.959 706 D HN 0.426 nan 8.370 nan 0.000 0.452 707 I N 0.911 121.582 120.570 0.167 0.000 2.252 707 I HA -0.206 -3.942 4.170 -13.178 0.000 0.245 707 I C 2.470 178.566 176.117 -0.036 0.000 1.102 707 I CA 0.894 62.281 61.300 0.144 0.000 1.385 707 I CB -0.215 37.981 38.000 0.327 0.000 1.064 707 I HN -0.084 nan 8.210 nan 0.000 0.414 708 A N 1.107 123.908 122.820 -0.032 0.000 1.883 708 A HA -0.204 -3.790 4.320 -13.178 0.000 0.217 708 A C 2.307 179.751 177.584 -0.233 0.000 1.186 708 A CA 1.628 53.489 52.037 -0.293 0.000 0.624 708 A CB -0.986 17.954 19.000 -0.099 0.000 0.822 708 A HN 0.378 nan 8.150 nan 0.000 0.444 709 L N -0.779 120.386 121.223 -0.098 0.000 2.012 709 L HA -0.165 -3.731 4.340 -13.178 0.000 0.210 709 L C 2.849 179.526 176.870 -0.321 0.000 1.073 709 L CA 1.291 56.072 54.840 -0.098 0.000 0.748 709 L CB -0.788 41.323 42.059 0.087 0.000 0.891 709 L HN 0.501 nan 8.230 nan 0.000 0.431 710 G N -0.861 107.759 108.800 -0.300 0.000 2.402 710 G HA2 -0.220 -4.166 3.960 -13.178 0.000 0.216 710 G HA3 -0.220 -4.166 3.960 -13.178 0.000 0.216 710 G C 1.580 176.228 174.900 -0.420 0.000 1.162 710 G CA 0.408 45.272 45.100 -0.394 0.000 0.777 710 G HN 0.085 nan 8.290 nan 0.000 0.539 711 M N 0.540 119.832 119.600 -0.514 0.000 2.175 711 M HA 0.027 -3.399 4.480 -13.178 0.000 0.264 711 M C 2.210 178.080 176.300 -0.716 0.000 1.063 711 M CA 0.964 55.759 55.300 -0.842 0.000 1.119 711 M CB -0.956 30.640 32.600 -1.674 0.000 1.377 711 M HN 0.470 nan 8.290 nan 0.000 0.415 712 E N -0.496 119.426 120.200 -0.464 0.000 2.077 712 E HA -0.249 -3.806 4.350 -13.178 0.000 0.193 712 E C 2.075 178.560 176.600 -0.192 0.000 0.989 712 E CA 1.199 57.485 56.400 -0.189 0.000 0.800 712 E CB -0.229 29.414 29.700 -0.096 0.000 0.746 712 E HN 0.470 nan 8.360 nan 0.000 0.452 713 Y N 1.146 121.199 120.300 -0.412 0.000 2.128 713 Y HA -0.227 -3.585 4.550 -13.180 0.000 0.284 713 Y C 1.975 177.621 175.900 -0.423 0.000 1.154 713 Y CA 1.843 59.689 58.100 -0.423 0.000 1.149 713 Y CB -0.171 37.895 38.460 -0.658 0.000 0.976 713 Y HN 0.040 nan 8.280 nan 0.000 0.505 714 L N -1.358 119.632 121.223 -0.389 0.000 2.027 714 L HA -0.220 -3.787 4.340 -13.178 0.000 0.206 714 L C 2.776 179.483 176.870 -0.271 0.000 1.074 714 L CA 1.545 56.099 54.840 -0.477 0.000 0.745 714 L CB -0.886 40.909 42.059 -0.439 0.000 0.898 714 L HN 0.164 nan 8.230 nan 0.000 0.433 715 S N 0.103 115.695 115.700 -0.179 0.000 2.370 715 S HA -0.174 -3.611 4.470 -13.178 0.000 0.226 715 S C 1.763 176.318 174.600 -0.075 0.000 1.033 715 S CA 1.395 59.571 58.200 -0.041 0.000 1.011 715 S CB -0.244 63.009 63.200 0.089 0.000 0.852 715 S HN 0.420 nan 8.310 nan 0.000 0.457 716 N N 0.983 119.592 118.700 -0.151 0.000 2.348 716 N HA -0.015 -3.182 4.740 -13.178 0.000 0.185 716 N C 1.233 176.639 175.510 -0.173 0.000 1.019 716 N CA 0.761 53.717 53.050 -0.158 0.000 0.880 716 N CB -0.160 38.206 38.487 -0.203 0.000 0.965 716 N HN 0.460 nan 8.380 nan 0.000 0.437 717 R N 0.273 120.642 120.500 -0.218 0.000 2.432 717 R HA 0.204 -3.362 4.340 -13.178 0.000 0.260 717 R C -0.237 176.066 176.300 0.006 0.000 0.935 717 R CA -0.237 55.778 56.100 -0.142 0.000 1.080 717 R CB 0.188 30.333 30.300 -0.258 0.000 1.155 717 R HN 0.074 nan 8.270 nan 0.000 0.531 718 N N 0.904 119.605 118.700 0.002 0.000 2.727 718 N HA -0.245 -3.412 4.740 -13.178 0.000 0.249 718 N C -1.068 174.501 175.510 0.099 0.000 1.048 718 N CA 1.025 54.102 53.050 0.045 0.000 0.714 718 N CB -1.168 37.341 38.487 0.037 0.000 0.959 718 N HN 0.202 nan 8.380 nan 0.000 0.544 719 F N 1.057 120.978 119.950 -0.048 0.000 2.388 719 F HA 0.390 -2.991 4.527 -13.179 0.000 0.358 719 F C 0.050 175.848 175.800 -0.003 0.000 1.122 719 F CA -0.900 57.095 58.000 -0.009 0.000 1.056 719 F CB 0.621 39.600 39.000 -0.034 0.000 1.155 719 F HN -0.137 nan 8.300 nan 0.000 0.461 720 L N 6.377 127.448 121.223 -0.254 0.000 2.349 720 L HA 0.119 -3.448 4.340 -13.178 0.000 0.275 720 L C 1.406 178.282 176.870 0.010 0.000 1.115 720 L CA 0.250 55.077 54.840 -0.023 0.000 0.820 720 L CB 0.467 42.541 42.059 0.026 0.000 1.135 720 L HN 0.673 nan 8.230 nan 0.000 0.445 721 H N 4.219 123.369 119.070 0.133 0.000 2.329 721 H HA 0.043 -3.302 4.556 -13.169 0.000 0.306 721 H C 0.588 175.996 175.328 0.133 0.000 1.062 721 H CA 1.512 57.689 56.048 0.215 0.000 1.364 721 H CB 0.552 30.439 29.762 0.207 0.000 1.409 721 H HN 0.602 nan 8.280 nan 0.000 0.519 722 R N -0.423 120.269 120.500 0.320 0.000 3.954 722 R HA -0.175 -3.742 4.340 -13.178 0.000 0.422 722 R C -0.595 175.758 176.300 0.088 0.000 1.091 722 R CA 1.090 57.114 56.100 -0.127 0.000 1.168 722 R CB -1.719 28.345 30.300 -0.393 0.000 1.752 722 R HN 0.332 nan 8.270 nan 0.000 0.547 723 D N -0.126 120.496 120.400 0.370 0.000 3.484 723 D HA 0.134 -3.133 4.640 -13.178 0.000 0.315 723 D C -1.112 175.210 176.300 0.037 0.000 1.516 723 D CA -0.410 53.708 54.000 0.196 0.000 0.755 723 D CB 0.307 41.217 40.800 0.183 0.000 1.306 723 D HN 0.054 nan 8.370 nan 0.000 0.615 724 L N 1.508 122.627 121.223 -0.175 0.000 2.397 724 L HA 0.766 -2.801 4.340 -13.178 0.000 0.271 724 L C -0.394 176.436 176.870 -0.066 0.000 1.148 724 L CA 0.332 54.987 54.840 -0.308 0.000 0.825 724 L CB 0.909 42.826 42.059 -0.237 0.000 1.117 724 L HN 0.227 nan 8.230 nan 0.000 0.456 725 A N 3.391 126.161 122.820 -0.084 0.000 2.550 725 A HA 0.606 -2.981 4.320 -13.178 0.000 0.295 725 A C 0.209 177.783 177.584 -0.017 0.000 1.001 725 A CA -0.137 51.798 52.037 -0.170 0.000 0.660 725 A CB -0.217 18.241 19.000 -0.904 0.000 1.308 725 A HN 1.156 nan 8.150 nan 0.000 0.426 726 A N 0.655 123.540 122.820 0.108 0.000 2.015 726 A HA -0.077 -3.663 4.320 -13.178 0.000 0.219 726 A C 1.869 179.485 177.584 0.054 0.000 1.163 726 A CA 1.859 53.975 52.037 0.133 0.000 0.646 726 A CB -0.582 18.577 19.000 0.265 0.000 0.806 726 A HN 1.215 nan 8.150 nan 0.000 0.448 727 R N -0.887 119.576 120.500 -0.062 0.000 2.293 727 R HA -0.017 -3.583 4.340 -13.178 0.000 0.219 727 R C 0.151 176.419 176.300 -0.053 0.000 1.091 727 R CA 1.498 57.551 56.100 -0.078 0.000 1.004 727 R CB -0.364 29.806 30.300 -0.215 0.000 0.865 727 R HN 0.294 nan 8.270 nan 0.000 0.469 728 N N -0.031 118.647 118.700 -0.037 0.000 2.234 728 N HA 0.131 -3.035 4.740 -13.178 0.000 0.227 728 N C -1.151 174.405 175.510 0.076 0.000 1.151 728 N CA -0.186 52.879 53.050 0.025 0.000 0.865 728 N CB 0.819 39.346 38.487 0.066 0.000 1.066 728 N HN 0.134 nan 8.380 nan 0.000 0.515 729 C N 1.818 121.144 119.300 0.042 0.000 2.298 729 C HA 0.536 -2.911 4.460 -13.178 0.000 0.323 729 C C 0.088 175.067 174.990 -0.018 0.000 1.284 729 C CA -0.918 58.123 59.018 0.039 0.000 1.577 729 C CB 0.083 27.845 27.740 0.036 0.000 2.249 729 C HN 0.183 nan 8.230 nan 0.000 0.497 730 M N 3.369 122.959 119.600 -0.016 0.000 2.478 730 M HA 0.528 -2.899 4.480 -13.178 0.000 0.327 730 M C -0.446 175.813 176.300 -0.069 0.000 1.187 730 M CA -0.698 54.571 55.300 -0.052 0.000 1.022 730 M CB 1.090 33.660 32.600 -0.050 0.000 1.629 730 M HN 0.478 nan 8.290 nan 0.000 0.461 731 L N 2.664 123.838 121.223 -0.082 0.000 2.264 731 L HA 0.420 -3.147 4.340 -13.178 0.000 0.289 731 L C 0.615 177.499 176.870 0.022 0.000 1.044 731 L CA -0.458 54.342 54.840 -0.066 0.000 0.807 731 L CB 0.848 42.827 42.059 -0.134 0.000 1.192 731 L HN 0.593 nan 8.230 nan 0.000 0.425 732 R N 1.395 121.918 120.500 0.038 0.000 2.649 732 R HA 0.076 -3.491 4.340 -13.178 0.000 0.270 732 R C 0.217 176.602 176.300 0.141 0.000 1.105 732 R CA -0.835 55.293 56.100 0.046 0.000 1.193 732 R CB 0.672 30.992 30.300 0.034 0.000 1.120 732 R HN 0.526 nan 8.270 nan 0.000 0.561 733 D N 0.887 121.328 120.400 0.068 0.000 2.310 733 D HA -0.130 -3.396 4.640 -13.178 0.000 0.212 733 D C 0.849 177.299 176.300 0.250 0.000 0.965 733 D CA 1.245 55.303 54.000 0.096 0.000 0.879 733 D CB -0.129 40.648 40.800 -0.038 0.000 0.921 733 D HN 0.527 nan 8.370 nan 0.000 0.510 734 D N -0.582 119.907 120.400 0.150 0.000 2.342 734 D HA -0.054 -3.321 4.640 -13.178 0.000 0.221 734 D C 0.857 177.218 176.300 0.103 0.000 1.101 734 D CA -0.060 54.010 54.000 0.117 0.000 0.837 734 D CB 0.020 40.860 40.800 0.066 0.000 0.938 734 D HN -0.138 nan 8.370 nan 0.000 0.508 735 M N 0.098 119.772 119.600 0.124 0.000 2.899 735 M HA -0.159 -3.585 4.480 -13.178 0.000 0.195 735 M C -0.274 176.091 176.300 0.108 0.000 0.603 735 M CA 0.911 56.252 55.300 0.068 0.000 0.712 735 M CB -3.114 29.495 32.600 0.016 0.000 2.569 735 M HN 0.383 nan 8.290 nan 0.000 0.406 736 T N -1.292 113.315 114.554 0.089 0.000 2.907 736 T HA 0.540 -3.017 4.350 -13.178 0.000 0.298 736 T C 0.506 175.252 174.700 0.078 0.000 1.017 736 T CA -0.797 61.361 62.100 0.096 0.000 1.118 736 T CB 2.120 71.025 68.868 0.062 0.000 0.948 736 T HN 0.136 nan 8.240 nan 0.000 0.531 737 V N 2.637 122.613 119.914 0.104 0.000 2.509 737 V HA 0.498 -3.289 4.120 -13.178 0.000 0.284 737 V C 0.813 176.944 176.094 0.061 0.000 1.047 737 V CA -0.909 61.418 62.300 0.044 0.000 0.952 737 V CB 0.609 32.458 31.823 0.042 0.000 0.988 737 V HN 1.339 nan 8.190 nan 0.000 0.469 738 C N 3.790 123.118 119.300 0.046 0.000 2.634 738 C HA 0.881 -2.565 4.460 -13.178 0.000 0.313 738 C C -0.038 175.014 174.990 0.103 0.000 1.198 738 C CA -0.993 58.069 59.018 0.072 0.000 1.605 738 C CB 0.650 28.430 27.740 0.067 0.000 2.196 738 C HN 0.910 nan 8.230 nan 0.000 0.486 739 V N 1.026 121.030 119.914 0.149 0.000 2.732 739 V HA 0.865 -2.921 4.120 -13.178 0.000 0.297 739 V C 0.272 176.599 176.094 0.389 0.000 1.060 739 V CA 0.615 63.073 62.300 0.263 0.000 1.038 739 V CB 0.488 32.477 31.823 0.278 0.000 1.003 739 V HN 1.947 nan 8.190 nan 0.000 0.481 740 A N 2.011 125.068 122.820 0.395 0.000 2.583 740 A HA 0.742 -2.844 4.320 -13.178 0.000 0.289 740 A C -0.172 177.430 177.584 0.030 0.000 1.151 740 A CA 0.000 52.109 52.037 0.121 0.000 0.695 740 A CB 1.125 20.133 19.000 0.015 0.000 1.290 740 A HN 1.195 nan 8.150 nan 0.000 0.419 741 D N -1.318 118.895 120.400 -0.312 0.000 2.870 741 D HA -0.145 -3.411 4.640 -13.178 0.000 0.228 741 D C -0.276 175.908 176.300 -0.194 0.000 1.147 741 D CA 2.006 55.885 54.000 -0.202 0.000 0.757 741 D CB -1.926 38.861 40.800 -0.022 0.000 1.091 741 D HN 0.665 nan 8.370 nan 0.000 0.429 742 F N -1.179 118.597 119.950 -0.290 0.000 2.450 742 F HA 0.715 -2.666 4.527 -13.180 0.000 0.328 742 F C 1.379 177.195 175.800 0.026 0.000 1.068 742 F CA -0.279 57.485 58.000 -0.394 0.000 1.007 742 F CB 0.481 39.113 39.000 -0.615 0.000 1.251 742 F HN 0.125 nan 8.300 nan 0.000 0.492 743 G N 0.381 109.423 108.800 0.403 0.000 2.939 743 G HA2 -0.157 -4.104 3.960 -13.178 0.000 0.278 743 G HA3 -0.157 -4.104 3.960 -13.178 0.000 0.278 743 G C -0.046 174.927 174.900 0.121 0.000 1.487 743 G CA -0.071 45.237 45.100 0.347 0.000 0.935 743 G HN 1.796 nan 8.290 nan 0.000 0.553 744 L N -1.266 119.998 121.223 0.069 0.000 5.081 744 L HA -0.240 -3.807 4.340 -13.178 0.000 0.423 744 L C 1.235 178.162 176.870 0.095 0.000 1.019 744 L CA 1.784 56.645 54.840 0.034 0.000 1.223 744 L CB -1.847 40.203 42.059 -0.015 0.000 1.940 744 L HN 2.821 nan 8.230 nan 0.000 0.675 763 P HA 0.532 nan 4.420 nan 0.000 0.214 763 P C 0.878 178.393 177.300 0.359 0.000 1.826 763 P CA 0.093 63.328 63.100 0.225 0.000 0.977 763 P CB -0.294 31.458 31.700 0.085 0.000 1.930 764 V N 1.372 121.433 119.914 0.244 0.000 2.317 764 V HA -0.288 -4.075 4.120 -13.178 0.000 0.251 764 V C 2.170 178.381 176.094 0.195 0.000 1.065 764 V CA 1.903 64.306 62.300 0.172 0.000 1.049 764 V CB -0.834 31.045 31.823 0.094 0.000 0.651 764 V HN 0.384 nan 8.190 nan 0.000 0.450 765 K N -1.592 118.959 120.400 0.252 0.000 2.555 765 K HA -0.084 -3.670 4.320 -13.178 0.000 0.193 765 K C 1.573 178.199 176.600 0.043 0.000 1.032 765 K CA 0.659 57.000 56.287 0.089 0.000 1.004 765 K CB -0.052 32.407 32.500 -0.068 0.000 0.804 765 K HN 0.598 nan 8.250 nan 0.000 0.496 766 W N 0.592 122.026 121.300 0.224 0.000 3.058 766 W HA 0.251 -2.962 4.660 -13.122 0.000 0.306 766 W C 0.168 176.862 176.519 0.292 0.000 1.188 766 W CA -0.269 57.251 57.345 0.292 0.000 1.651 766 W CB 0.492 30.087 29.460 0.227 0.000 1.051 766 W HN -0.127 nan 8.180 nan 0.000 0.592 767 I N 1.478 122.222 120.570 0.291 0.000 2.371 767 I HA 0.234 -3.502 4.170 -13.178 0.000 0.290 767 I C 0.787 176.640 176.117 -0.440 0.000 1.028 767 I CA -0.496 60.837 61.300 0.057 0.000 1.345 767 I CB 0.791 38.842 38.000 0.086 0.000 1.407 767 I HN -0.300 nan 8.210 nan 0.000 0.501 768 A N 5.724 128.098 122.820 -0.745 0.000 2.425 768 A HA 0.257 -3.330 4.320 -13.178 0.000 0.242 768 A C 1.161 178.141 177.584 -1.007 0.000 1.077 768 A CA -0.302 50.772 52.037 -1.606 0.000 0.781 768 A CB 0.173 18.677 19.000 -0.827 0.000 1.020 768 A HN 0.749 nan 8.150 nan 0.000 0.494 769 I N 0.960 120.849 120.570 -1.136 0.000 2.151 769 I HA -0.275 -4.011 4.170 -13.178 0.000 0.243 769 I C 2.339 178.363 176.117 -0.155 0.000 1.080 769 I CA 2.062 63.140 61.300 -0.369 0.000 1.339 769 I CB -0.880 37.041 38.000 -0.132 0.000 1.039 769 I HN 0.812 nan 8.210 nan 0.000 0.409 770 E N 1.553 121.636 120.200 -0.194 0.000 2.204 770 E HA -0.170 -3.727 4.350 -13.178 0.000 0.195 770 E C 1.870 178.398 176.600 -0.119 0.000 0.990 770 E CA 1.860 58.199 56.400 -0.103 0.000 0.821 770 E CB -0.571 29.078 29.700 -0.085 0.000 0.750 770 E HN 0.576 nan 8.360 nan 0.000 0.477 771 S N 0.759 116.357 115.700 -0.169 0.000 2.446 771 S HA 0.128 -3.309 4.470 -13.178 0.000 0.225 771 S C 2.074 176.615 174.600 -0.099 0.000 1.016 771 S CA 0.310 58.452 58.200 -0.096 0.000 0.943 771 S CB -0.094 63.072 63.200 -0.056 0.000 0.786 771 S HN 0.187 nan 8.310 nan 0.000 0.508 772 L N 1.157 122.287 121.223 -0.156 0.000 2.056 772 L HA -0.056 -3.622 4.340 -13.178 0.000 0.207 772 L C 2.779 179.430 176.870 -0.365 0.000 1.078 772 L CA 1.191 55.907 54.840 -0.208 0.000 0.749 772 L CB -0.633 41.326 42.059 -0.168 0.000 0.901 772 L HN 0.316 nan 8.230 nan 0.000 0.433 773 A N -0.129 122.460 122.820 -0.385 0.000 1.873 773 A HA -0.035 -3.622 4.320 -13.178 0.000 0.215 773 A C 1.169 178.622 177.584 -0.218 0.000 1.186 773 A CA 1.789 53.574 52.037 -0.421 0.000 0.616 773 A CB -0.913 17.998 19.000 -0.147 0.000 0.823 773 A HN 0.434 nan 8.150 nan 0.000 0.442 774 D N -2.889 117.432 120.400 -0.131 0.000 2.585 774 D HA 0.628 -2.638 4.640 -13.178 0.000 0.254 774 D C -0.005 176.264 176.300 -0.052 0.000 1.067 774 D CA -0.004 53.949 54.000 -0.078 0.000 1.090 774 D CB 0.528 41.299 40.800 -0.048 0.000 1.408 774 D HN 0.721 nan 8.370 nan 0.000 0.554 775 R N -0.103 120.380 120.500 -0.028 0.000 2.891 775 R HA 0.598 -2.969 4.340 -13.178 0.000 0.248 775 R C -0.651 175.659 176.300 0.016 0.000 1.439 775 R CA -0.268 55.830 56.100 -0.003 0.000 1.288 775 R CB -0.605 29.692 30.300 -0.005 0.000 1.212 775 R HN 0.713 nan 8.270 nan 0.000 0.605 776 V N 2.561 122.494 119.914 0.032 0.000 2.610 776 V HA 0.444 -3.343 4.120 -13.178 0.000 0.298 776 V C -1.724 174.422 176.094 0.086 0.000 1.067 776 V CA -1.024 61.298 62.300 0.036 0.000 0.894 776 V CB 1.655 33.472 31.823 -0.011 0.000 1.015 776 V HN 0.763 nan 8.190 nan 0.000 0.432 777 Y N 4.143 124.435 120.300 -0.012 0.000 2.361 777 Y HA 0.674 -2.681 4.550 -13.174 0.000 0.328 777 Y C 0.237 176.144 175.900 0.013 0.000 1.044 777 Y CA -0.121 57.980 58.100 0.003 0.000 1.085 777 Y CB 2.107 40.573 38.460 0.010 0.000 1.194 777 Y HN 0.779 nan 8.280 nan 0.000 0.438 778 T N -0.989 113.487 114.554 -0.130 0.000 2.724 778 T HA 0.272 -3.284 4.350 -13.178 0.000 0.274 778 T C 1.029 175.724 174.700 -0.008 0.000 0.984 778 T CA -0.080 62.015 62.100 -0.008 0.000 1.024 778 T CB 0.988 69.838 68.868 -0.030 0.000 1.320 778 T HN 0.539 nan 8.240 nan 0.000 0.555 779 S N 0.373 116.102 115.700 0.049 0.000 2.400 779 S HA -0.118 -3.554 4.470 -13.178 0.000 0.232 779 S C 1.658 176.276 174.600 0.030 0.000 1.025 779 S CA 0.573 58.831 58.200 0.098 0.000 0.993 779 S CB -0.627 62.630 63.200 0.095 0.000 0.808 779 S HN 0.601 nan 8.310 nan 0.000 0.478 780 K N 1.661 122.033 120.400 -0.045 0.000 2.288 780 K HA 0.207 -3.380 4.320 -13.178 0.000 0.201 780 K C 2.318 178.896 176.600 -0.037 0.000 1.048 780 K CA 0.969 57.221 56.287 -0.059 0.000 0.956 780 K CB -0.739 31.733 32.500 -0.046 0.000 0.746 780 K HN 0.505 nan 8.250 nan 0.000 0.461 781 S N 1.659 117.245 115.700 -0.190 0.000 2.371 781 S HA -0.105 -3.541 4.470 -13.178 0.000 0.224 781 S C 1.371 175.928 174.600 -0.071 0.000 1.029 781 S CA 1.100 59.090 58.200 -0.352 0.000 0.978 781 S CB -0.165 62.317 63.200 -1.196 0.000 0.833 781 S HN 0.256 nan 8.310 nan 0.000 0.466 782 D N 1.392 121.829 120.400 0.063 0.000 2.123 782 D HA -0.070 -3.336 4.640 -13.178 0.000 0.196 782 D C 2.013 178.598 176.300 0.475 0.000 0.992 782 D CA 0.730 54.984 54.000 0.424 0.000 0.833 782 D CB -0.456 40.664 40.800 0.534 0.000 0.954 782 D HN 0.174 nan 8.370 nan 0.000 0.455 783 V N 0.861 120.892 119.914 0.196 0.000 2.343 783 V HA -0.205 -3.992 4.120 -13.178 0.000 0.247 783 V C 2.171 178.419 176.094 0.255 0.000 1.051 783 V CA 1.279 63.561 62.300 -0.029 0.000 1.036 783 V CB -0.441 31.154 31.823 -0.380 0.000 0.654 783 V HN 0.395 nan 8.190 nan 0.000 0.451 784 W N 1.248 122.620 121.300 0.120 0.000 2.335 784 W HA -0.264 -3.080 4.660 -12.459 0.000 0.311 784 W C 2.452 179.205 176.519 0.390 0.000 1.213 784 W CA 2.500 60.000 57.345 0.259 0.000 1.274 784 W CB -0.592 28.994 29.460 0.209 0.000 1.148 784 W HN 0.297 nan 8.180 nan 0.000 0.498 785 A N -0.058 123.205 122.820 0.738 0.000 1.972 785 A HA -0.217 -3.804 4.320 -13.178 0.000 0.219 785 A C 1.899 179.845 177.584 0.603 0.000 1.169 785 A CA 1.577 54.032 52.037 0.697 0.000 0.635 785 A CB -1.466 17.891 19.000 0.595 0.000 0.810 785 A HN 0.384 nan 8.150 nan 0.000 0.446 786 F N 1.140 121.338 119.950 0.414 0.000 2.163 786 F HA 0.076 -3.295 4.527 -13.163 0.000 0.297 786 F C 2.219 178.185 175.800 0.276 0.000 1.094 786 F CA 1.218 59.433 58.000 0.358 0.000 1.290 786 F CB -0.777 38.511 39.000 0.479 0.000 1.017 786 F HN 0.182 nan 8.300 nan 0.000 0.483 787 G N 0.463 109.292 108.800 0.048 0.000 2.476 787 G HA2 -0.253 -4.200 3.960 -13.178 0.000 0.218 787 G HA3 -0.253 -4.200 3.960 -13.178 0.000 0.218 787 G C 1.748 176.837 174.900 0.315 0.000 1.164 787 G CA 1.457 46.473 45.100 -0.141 0.000 0.768 787 G HN 0.351 nan 8.290 nan 0.000 0.560 788 V N 0.954 121.149 119.914 0.469 0.000 2.295 788 V HA -0.193 -3.980 4.120 -13.178 0.000 0.246 788 V C 3.160 179.447 176.094 0.321 0.000 1.049 788 V CA 2.383 64.827 62.300 0.239 0.000 1.024 788 V CB -1.068 30.726 31.823 -0.048 0.000 0.648 788 V HN 0.407 nan 8.190 nan 0.000 0.447 789 T N -0.053 114.712 114.554 0.352 0.000 2.720 789 T HA -0.233 -3.789 4.350 -13.178 0.000 0.268 789 T C 1.883 176.674 174.700 0.151 0.000 1.037 789 T CA 1.878 64.172 62.100 0.322 0.000 1.144 789 T CB -0.330 68.708 68.868 0.284 0.000 0.864 789 T HN 0.331 nan 8.240 nan 0.000 0.444 790 M N -0.735 118.824 119.600 -0.070 0.000 2.149 790 M HA -0.088 -3.514 4.480 -13.178 0.000 0.261 790 M C 2.165 178.538 176.300 0.121 0.000 1.064 790 M CA 1.601 56.849 55.300 -0.087 0.000 1.102 790 M CB -0.330 32.101 32.600 -0.282 0.000 1.369 790 M HN 0.414 nan 8.290 nan 0.000 0.408 791 W N 1.537 122.871 121.300 0.058 0.000 2.409 791 W HA -0.124 -3.317 4.660 -13.089 0.000 0.299 791 W C 1.992 178.551 176.519 0.067 0.000 1.203 791 W CA 1.406 58.809 57.345 0.096 0.000 1.298 791 W CB -0.029 29.510 29.460 0.131 0.000 1.127 791 W HN 0.150 nan 8.180 nan 0.000 0.528 792 E N 0.284 120.703 120.200 0.365 0.000 2.130 792 E HA -0.285 -3.841 4.350 -13.178 0.000 0.196 792 E C 2.036 178.677 176.600 0.068 0.000 0.998 792 E CA 1.972 58.518 56.400 0.242 0.000 0.806 792 E CB -0.487 29.467 29.700 0.422 0.000 0.738 792 E HN 0.419 nan 8.360 nan 0.000 0.459 793 I N 0.742 121.362 120.570 0.084 0.000 2.233 793 I HA -0.198 -3.935 4.170 -13.178 0.000 0.243 793 I C 2.526 178.639 176.117 -0.008 0.000 1.093 793 I CA 0.840 62.183 61.300 0.071 0.000 1.380 793 I CB -0.248 37.829 38.000 0.128 0.000 1.067 793 I HN 0.057 nan 8.210 nan 0.000 0.413 794 A N 0.599 123.379 122.820 -0.066 0.000 1.969 794 A HA -0.165 -3.751 4.320 -13.178 0.000 0.218 794 A C 2.235 179.683 177.584 -0.228 0.000 1.169 794 A CA 1.989 53.956 52.037 -0.118 0.000 0.635 794 A CB -1.011 17.925 19.000 -0.107 0.000 0.810 794 A HN 0.518 nan 8.150 nan 0.000 0.445 795 T N -3.629 110.689 114.554 -0.393 0.000 3.129 795 T HA 0.184 -3.372 4.350 -13.178 0.000 0.251 795 T C 0.649 175.208 174.700 -0.237 0.000 1.117 795 T CA 0.220 62.058 62.100 -0.437 0.000 1.034 795 T CB -0.441 67.934 68.868 -0.823 0.000 0.968 795 T HN 0.505 nan 8.240 nan 0.000 0.526 796 R N 0.573 120.983 120.500 -0.150 0.000 3.405 796 R HA -0.160 -3.727 4.340 -13.178 0.000 0.258 796 R C 1.055 177.275 176.300 -0.133 0.000 1.030 796 R CA 0.453 56.492 56.100 -0.101 0.000 0.691 796 R CB -2.150 28.101 30.300 -0.081 0.000 1.093 796 R HN 0.887 nan 8.270 nan 0.000 0.448 797 G N -0.976 107.751 108.800 -0.121 0.000 2.138 797 G HA2 -0.286 -4.233 3.960 -13.178 0.000 0.193 797 G HA3 -0.286 -4.233 3.960 -13.178 0.000 0.193 797 G C 0.232 175.163 174.900 0.051 0.000 0.998 797 G CA -0.041 44.976 45.100 -0.138 0.000 0.668 797 G HN 0.245 nan 8.290 nan 0.000 0.516 798 M N 1.596 121.202 119.600 0.010 0.000 2.252 798 M HA 0.228 -3.198 4.480 -13.178 0.000 0.333 798 M C 0.978 177.475 176.300 0.328 0.000 1.111 798 M CA 0.633 55.994 55.300 0.102 0.000 1.140 798 M CB 0.303 32.883 32.600 -0.034 0.000 1.538 798 M HN 0.147 nan 8.290 nan 0.000 0.448 799 T N 4.225 118.965 114.554 0.311 0.000 2.888 799 T HA 0.179 -3.378 4.350 -13.178 0.000 0.301 799 T C -2.245 172.601 174.700 0.244 0.000 1.001 799 T CA -0.863 61.414 62.100 0.295 0.000 1.147 799 T CB 0.022 69.017 68.868 0.212 0.000 0.931 799 T HN 0.381 nan 8.240 nan 0.000 0.541 800 P HA 0.068 nan 4.420 nan 0.000 0.267 800 P C -0.579 176.502 177.300 -0.366 0.000 1.200 800 P CA -0.160 62.594 63.100 -0.578 0.000 0.772 800 P CB -0.093 31.063 31.700 -0.907 0.000 0.855 801 Y N -0.292 119.676 120.300 -0.553 0.000 2.988 801 Y HA -0.175 -3.562 4.550 -13.228 0.000 0.193 801 Y C -1.566 174.195 175.900 -0.231 0.000 1.388 801 Y CA -0.574 57.291 58.100 -0.392 0.000 0.904 801 Y CB -2.471 35.720 38.460 -0.449 0.000 1.297 801 Y HN 0.389 nan 8.280 nan 0.000 0.432 802 P HA 0.115 nan 4.420 nan 0.000 0.264 802 P C 1.252 178.524 177.300 -0.045 0.000 1.183 802 P CA 1.738 64.848 63.100 0.016 0.000 0.763 802 P CB 1.150 32.889 31.700 0.066 0.000 0.807 803 G N 1.272 110.036 108.800 -0.059 0.000 2.205 803 G HA2 -0.209 -4.156 3.960 -13.178 0.000 0.261 803 G HA3 -0.209 -4.156 3.960 -13.178 0.000 0.261 803 G C -0.072 174.719 174.900 -0.183 0.000 0.980 803 G CA 0.118 45.160 45.100 -0.096 0.000 0.632 803 G HN 0.570 nan 8.290 nan 0.000 0.533 804 V N 1.530 121.293 119.914 -0.252 0.000 2.435 804 V HA 0.549 -3.238 4.120 -13.178 0.000 0.290 804 V C 0.425 176.351 176.094 -0.279 0.000 1.030 804 V CA -0.695 61.370 62.300 -0.392 0.000 0.881 804 V CB 1.659 33.053 31.823 -0.714 0.000 0.983 804 V HN 0.408 nan 8.190 nan 0.000 0.445 805 Q N 2.489 122.107 119.800 -0.304 0.000 2.227 805 Q HA 0.313 -3.253 4.340 -13.178 0.000 0.245 805 Q C 0.543 176.376 176.000 -0.279 0.000 0.926 805 Q CA -0.742 54.913 55.803 -0.247 0.000 0.895 805 Q CB 1.028 29.602 28.738 -0.272 0.000 1.230 805 Q HN 0.617 nan 8.270 nan 0.000 0.450 806 N N 1.353 119.986 118.700 -0.111 0.000 2.091 806 N HA -0.215 -3.382 4.740 -13.178 0.000 0.193 806 N C 1.540 177.013 175.510 -0.061 0.000 1.021 806 N CA 1.560 54.577 53.050 -0.055 0.000 0.862 806 N CB -0.314 38.201 38.487 0.046 0.000 1.018 806 N HN 0.641 nan 8.380 nan 0.000 0.429 807 H N -0.348 118.710 119.070 -0.021 0.000 2.546 807 H HA 0.123 -3.225 4.556 -13.173 0.000 0.277 807 H C 0.503 175.830 175.328 -0.002 0.000 1.004 807 H CA 0.721 56.766 56.048 -0.006 0.000 1.231 807 H CB -0.096 29.665 29.762 -0.002 0.000 1.382 807 H HN 0.355 nan 8.280 nan 0.000 0.580 808 E N 0.063 119.998 120.200 -0.441 0.000 2.479 808 E HA 0.038 -3.518 4.350 -13.178 0.000 0.193 808 E C 1.693 178.211 176.600 -0.136 0.000 1.049 808 E CA -0.302 55.935 56.400 -0.273 0.000 0.870 808 E CB 0.282 29.746 29.700 -0.393 0.000 0.944 808 E HN 0.271 nan 8.360 nan 0.000 0.492 809 M N -0.099 119.419 119.600 -0.136 0.000 2.117 809 M HA -0.174 -3.601 4.480 -13.178 0.000 0.262 809 M C 2.061 178.369 176.300 0.013 0.000 1.065 809 M CA 1.576 56.791 55.300 -0.142 0.000 1.114 809 M CB -0.885 31.604 32.600 -0.186 0.000 1.361 809 M HN 0.238 nan 8.290 nan 0.000 0.408 810 Y N 1.430 121.698 120.300 -0.053 0.000 2.128 810 Y HA -0.294 -3.654 4.550 -13.184 0.000 0.284 810 Y C 2.043 177.966 175.900 0.039 0.000 1.154 810 Y CA 1.680 59.767 58.100 -0.021 0.000 1.149 810 Y CB -0.032 38.416 38.460 -0.020 0.000 0.976 810 Y HN 0.273 nan 8.280 nan 0.000 0.505 811 D N -0.738 119.657 120.400 -0.009 0.000 2.117 811 D HA -0.236 -3.503 4.640 -13.178 0.000 0.197 811 D C 1.818 178.164 176.300 0.077 0.000 0.987 811 D CA 1.534 55.533 54.000 -0.002 0.000 0.829 811 D CB -0.712 40.120 40.800 0.054 0.000 0.961 811 D HN 0.459 nan 8.370 nan 0.000 0.460 812 Y N 1.330 121.577 120.300 -0.088 0.000 2.181 812 Y HA -0.136 -3.507 4.550 -13.202 0.000 0.288 812 Y C 2.253 178.165 175.900 0.020 0.000 1.146 812 Y CA 1.264 59.336 58.100 -0.048 0.000 1.164 812 Y CB -0.312 38.045 38.460 -0.171 0.000 0.982 812 Y HN -0.092 nan 8.280 nan 0.000 0.515 813 L N -1.164 120.055 121.223 -0.008 0.000 2.109 813 L HA -0.164 -3.731 4.340 -13.178 0.000 0.207 813 L C 2.287 179.085 176.870 -0.121 0.000 1.086 813 L CA 0.666 55.477 54.840 -0.049 0.000 0.760 813 L CB -0.607 41.481 42.059 0.048 0.000 0.910 813 L HN 0.240 nan 8.230 nan 0.000 0.437 814 L N -0.473 120.610 121.223 -0.233 0.000 2.127 814 L HA -0.221 -3.788 4.340 -13.178 0.000 0.211 814 L C 2.135 178.863 176.870 -0.236 0.000 1.089 814 L CA 1.813 56.471 54.840 -0.303 0.000 0.757 814 L CB -0.538 41.206 42.059 -0.525 0.000 0.899 814 L HN 0.241 nan 8.230 nan 0.000 0.434 815 H N -0.675 118.245 119.070 -0.250 0.000 2.556 815 H HA 0.286 -3.068 4.556 -13.183 0.000 0.268 815 H C 1.614 176.675 175.328 -0.445 0.000 0.996 815 H CA 0.569 56.444 56.048 -0.289 0.000 1.157 815 H CB -0.088 29.540 29.762 -0.222 0.000 1.355 815 H HN 0.397 nan 8.280 nan 0.000 0.597 816 G N -0.097 108.537 108.800 -0.276 0.000 2.176 816 G HA2 -0.277 -4.224 3.960 -13.178 0.000 0.253 816 G HA3 -0.277 -4.224 3.960 -13.178 0.000 0.253 816 G C -0.100 174.615 174.900 -0.308 0.000 0.979 816 G CA -0.126 44.823 45.100 -0.253 0.000 0.641 816 G HN 0.456 nan 8.290 nan 0.000 0.530 817 H N 0.639 119.541 119.070 -0.280 0.000 2.707 817 H HA 0.602 -2.755 4.556 -13.190 0.000 0.359 817 H C 0.862 176.046 175.328 -0.240 0.000 1.113 817 H CA 0.260 56.071 56.048 -0.395 0.000 1.422 817 H CB 0.808 29.921 29.762 -1.082 0.000 1.443 817 H HN 0.234 nan 8.280 nan 0.000 0.591 818 R N 1.071 121.614 120.500 0.072 0.000 2.869 818 R HA 0.344 -3.223 4.340 -13.178 0.000 0.263 818 R C -0.238 176.055 176.300 -0.013 0.000 1.066 818 R CA -1.204 54.891 56.100 -0.009 0.000 0.960 818 R CB 1.364 31.627 30.300 -0.061 0.000 1.221 818 R HN 0.453 nan 8.270 nan 0.000 0.474 819 L N 2.112 123.009 121.223 -0.542 0.000 2.559 819 L HA 0.012 -3.555 4.340 -13.178 0.000 0.282 819 L C 0.564 177.414 176.870 -0.033 0.000 1.232 819 L CA 0.687 55.058 54.840 -0.781 0.000 0.885 819 L CB 0.039 41.056 42.059 -1.737 0.000 1.131 819 L HN 0.218 nan 8.230 nan 0.000 0.498 820 K N 2.667 123.112 120.400 0.075 0.000 2.154 820 K HA 0.182 -3.405 4.320 -13.178 0.000 0.264 820 K C -0.225 176.474 176.600 0.164 0.000 1.008 820 K CA -0.577 55.814 56.287 0.174 0.000 0.937 820 K CB 0.597 33.172 32.500 0.125 0.000 1.002 820 K HN 0.445 nan 8.250 nan 0.000 0.469 821 Q N 2.667 122.230 119.800 -0.394 0.000 2.274 821 Q HA 0.053 -3.514 4.340 -13.178 0.000 0.280 821 Q C -2.164 173.744 176.000 -0.153 0.000 1.047 821 Q CA -1.429 53.987 55.803 -0.645 0.000 0.907 821 Q CB 0.383 28.527 28.738 -0.990 0.000 1.171 821 Q HN 0.212 nan 8.270 nan 0.000 0.381 822 P HA -0.061 nan 4.420 nan 0.000 0.270 822 P C -0.108 177.133 177.300 -0.097 0.000 1.223 822 P CA -0.061 62.968 63.100 -0.117 0.000 0.785 822 P CB 0.724 32.290 31.700 -0.223 0.000 0.923 823 E N 0.956 121.109 120.200 -0.079 0.000 2.038 823 E HA -0.200 -3.756 4.350 -13.178 0.000 0.195 823 E C 0.468 177.037 176.600 -0.050 0.000 1.000 823 E CA 1.818 58.183 56.400 -0.058 0.000 0.803 823 E CB -0.358 29.315 29.700 -0.044 0.000 0.750 823 E HN 0.335 nan 8.360 nan 0.000 0.448 824 D N -0.749 119.624 120.400 -0.045 0.000 2.559 824 D HA 0.080 -3.187 4.640 -13.178 0.000 0.234 824 D C -0.825 175.461 176.300 -0.022 0.000 1.226 824 D CA -0.175 53.808 54.000 -0.029 0.000 0.830 824 D CB -0.394 40.395 40.800 -0.017 0.000 1.028 824 D HN 0.124 nan 8.370 nan 0.000 0.492 825 C N 1.223 120.504 119.300 -0.031 0.000 2.637 825 C HA 0.244 -3.203 4.460 -13.178 0.000 0.418 825 C C 0.830 175.825 174.990 0.009 0.000 1.319 825 C CA -0.663 58.350 59.018 -0.009 0.000 1.949 825 C CB -0.782 26.956 27.740 -0.004 0.000 2.639 825 C HN 0.254 nan 8.230 nan 0.000 0.594 826 L N 6.293 127.531 121.223 0.024 0.000 2.485 826 L HA 0.094 -3.473 4.340 -13.178 0.000 0.275 826 L C 1.374 178.280 176.870 0.059 0.000 1.207 826 L CA -0.003 54.855 54.840 0.030 0.000 0.855 826 L CB 0.339 42.415 42.059 0.027 0.000 1.114 826 L HN 0.720 nan 8.230 nan 0.000 0.485 827 D N 1.482 121.913 120.400 0.051 0.000 2.149 827 D HA -0.179 -3.445 4.640 -13.178 0.000 0.198 827 D C 1.840 178.189 176.300 0.083 0.000 0.990 827 D CA 1.429 55.476 54.000 0.079 0.000 0.839 827 D CB 0.181 41.007 40.800 0.044 0.000 0.948 827 D HN 0.560 nan 8.370 nan 0.000 0.460 828 E N -0.003 120.226 120.200 0.048 0.000 2.110 828 E HA -0.128 -3.684 4.350 -13.178 0.000 0.193 828 E C 1.900 178.520 176.600 0.033 0.000 0.988 828 E CA 0.319 56.736 56.400 0.029 0.000 0.804 828 E CB -0.173 29.538 29.700 0.019 0.000 0.745 828 E HN 0.171 nan 8.360 nan 0.000 0.458 829 L N -0.453 120.803 121.223 0.056 0.000 2.072 829 L HA -0.098 -3.665 4.340 -13.178 0.000 0.205 829 L C 2.071 178.992 176.870 0.085 0.000 1.079 829 L CA 1.590 56.465 54.840 0.058 0.000 0.752 829 L CB -0.577 41.519 42.059 0.062 0.000 0.906 829 L HN 0.139 nan 8.230 nan 0.000 0.436 830 Y N 0.833 121.137 120.300 0.007 0.000 2.224 830 Y HA -0.226 -3.580 4.550 -13.173 0.000 0.289 830 Y C 2.370 178.271 175.900 0.001 0.000 1.146 830 Y CA 2.036 60.156 58.100 0.033 0.000 1.182 830 Y CB -0.201 38.294 38.460 0.059 0.000 0.983 830 Y HN 0.395 nan 8.280 nan 0.000 0.524 831 E N 0.050 120.197 120.200 -0.088 0.000 2.058 831 E HA -0.244 -3.801 4.350 -13.178 0.000 0.194 831 E C 2.207 178.698 176.600 -0.182 0.000 0.997 831 E CA 1.953 58.261 56.400 -0.154 0.000 0.801 831 E CB -0.324 29.336 29.700 -0.066 0.000 0.746 831 E HN 0.524 nan 8.360 nan 0.000 0.450 832 I N 1.319 121.805 120.570 -0.141 0.000 2.142 832 I HA -0.326 -4.063 4.170 -13.178 0.000 0.240 832 I C 2.821 178.759 176.117 -0.298 0.000 1.078 832 I CA 1.398 62.609 61.300 -0.149 0.000 1.343 832 I CB -0.486 37.479 38.000 -0.058 0.000 1.046 832 I HN 0.245 nan 8.210 nan 0.000 0.405 833 M N -0.444 118.927 119.600 -0.380 0.000 2.159 833 M HA -0.252 -3.678 4.480 -13.178 0.000 0.263 833 M C 2.502 177.954 176.300 -1.412 0.000 1.063 833 M CA 1.968 56.830 55.300 -0.731 0.000 1.110 833 M CB -1.098 31.234 32.600 -0.446 0.000 1.374 833 M HN 0.150 nan 8.290 nan 0.000 0.411 834 Y N 2.460 122.048 120.300 -1.187 0.000 2.224 834 Y HA -0.230 -3.529 4.550 -13.082 0.000 0.289 834 Y C 2.891 178.364 175.900 -0.711 0.000 1.146 834 Y CA 2.302 59.792 58.100 -1.016 0.000 1.182 834 Y CB -0.198 37.800 38.460 -0.770 0.000 0.983 834 Y HN 0.593 nan 8.280 nan 0.000 0.524 835 S N -1.796 113.655 115.700 -0.416 0.000 2.469 835 S HA -0.207 -3.644 4.470 -13.178 0.000 0.238 835 S C 1.842 176.199 174.600 -0.405 0.000 0.998 835 S CA 1.181 59.203 58.200 -0.296 0.000 0.957 835 S CB -1.368 61.719 63.200 -0.188 0.000 0.764 835 S HN 0.523 nan 8.310 nan 0.000 0.514 836 C N 0.356 119.251 119.300 -0.676 0.000 2.472 836 C HA 0.184 -3.263 4.460 -13.178 0.000 0.278 836 C C 1.228 175.881 174.990 -0.561 0.000 1.447 836 C CA -0.471 58.180 59.018 -0.611 0.000 1.773 836 C CB -1.513 25.792 27.740 -0.725 0.000 1.793 836 C HN 0.777 nan 8.230 nan 0.000 0.544 837 W N 0.829 121.779 121.300 -0.583 0.000 2.771 837 W HA 0.355 4.480 4.660 -0.892 0.000 0.412 837 W C 0.556 176.807 176.519 -0.447 0.000 0.965 837 W CA -1.071 55.706 57.345 -0.946 0.000 2.045 837 W CB -0.961 27.647 29.460 -1.419 0.000 1.176 837 W HN 0.265 nan 8.180 nan 0.000 0.634 838 R N 0.508 120.940 120.500 -0.114 0.000 2.623 838 R HA 0.074 -3.492 4.340 -13.178 0.000 0.271 838 R C 1.512 177.883 176.300 0.118 0.000 1.043 838 R CA 0.672 56.753 56.100 -0.033 0.000 1.083 838 R CB 0.893 31.171 30.300 -0.037 0.000 0.974 838 R HN -0.131 nan 8.270 nan 0.000 0.436 839 T N 0.642 115.256 114.554 0.100 0.000 2.684 839 T HA -0.169 -3.725 4.350 -13.178 0.000 0.267 839 T C 0.593 175.352 174.700 0.099 0.000 1.036 839 T CA 1.244 63.422 62.100 0.131 0.000 1.148 839 T CB -0.140 68.765 68.868 0.060 0.000 0.863 839 T HN 0.541 nan 8.240 nan 0.000 0.436 840 D N 1.776 122.210 120.400 0.056 0.000 2.358 840 D HA 0.110 -3.156 4.640 -13.178 0.000 0.258 840 D C -1.733 174.590 176.300 0.039 0.000 1.223 840 D CA -2.362 51.658 54.000 0.034 0.000 0.886 840 D CB 1.454 42.264 40.800 0.015 0.000 1.120 840 D HN 0.006 nan 8.370 nan 0.000 0.482 841 P HA -0.147 nan 4.420 nan 0.000 0.217 841 P C 1.604 178.903 177.300 -0.001 0.000 1.151 841 P CA 0.941 64.055 63.100 0.023 0.000 0.849 841 P CB 0.201 31.897 31.700 -0.007 0.000 0.787 842 L N -0.957 120.263 121.223 -0.006 0.000 2.362 842 L HA -0.124 -3.691 4.340 -13.178 0.000 0.219 842 L C 1.496 178.355 176.870 -0.020 0.000 1.134 842 L CA 1.187 56.018 54.840 -0.015 0.000 0.807 842 L CB -0.685 41.368 42.059 -0.011 0.000 0.927 842 L HN -0.036 nan 8.230 nan 0.000 0.447 843 D N -0.323 120.068 120.400 -0.014 0.000 2.348 843 D HA 0.020 -3.246 4.640 -13.178 0.000 0.211 843 D C 0.783 177.058 176.300 -0.041 0.000 0.998 843 D CA 0.318 54.305 54.000 -0.022 0.000 0.873 843 D CB 0.146 40.939 40.800 -0.011 0.000 0.925 843 D HN 0.231 nan 8.370 nan 0.000 0.524 844 R N 1.882 122.354 120.500 -0.046 0.000 2.543 844 R HA 0.195 -3.372 4.340 -13.178 0.000 0.277 844 R C -2.127 174.108 176.300 -0.108 0.000 1.074 844 R CA -1.114 54.936 56.100 -0.084 0.000 1.076 844 R CB 0.241 30.499 30.300 -0.069 0.000 0.993 844 R HN 0.044 nan 8.270 nan 0.000 0.459 845 P HA -0.006 nan 4.420 nan 0.000 0.274 845 P C -0.279 176.900 177.300 -0.201 0.000 1.237 845 P CA -0.352 62.667 63.100 -0.135 0.000 0.793 845 P CB 0.604 32.230 31.700 -0.123 0.000 0.977 846 T N -1.711 112.747 114.554 -0.161 0.000 2.813 846 T HA 0.148 -3.408 4.350 -13.178 0.000 0.297 846 T C 1.118 175.676 174.700 -0.236 0.000 1.036 846 T CA -0.127 61.862 62.100 -0.185 0.000 1.044 846 T CB -0.170 68.655 68.868 -0.071 0.000 0.993 846 T HN 0.106 nan 8.240 nan 0.000 0.535 847 F N 1.056 120.943 119.950 -0.105 0.000 2.171 847 F HA -0.067 -3.446 4.527 -13.176 0.000 0.300 847 F C 3.094 178.813 175.800 -0.135 0.000 1.090 847 F CA 1.699 59.593 58.000 -0.176 0.000 1.293 847 F CB -0.958 37.914 39.000 -0.214 0.000 1.013 847 F HN 0.775 nan 8.300 nan 0.000 0.486 848 S N -0.572 115.174 115.700 0.076 0.000 2.382 848 S HA -0.152 -3.589 4.470 -13.178 0.000 0.228 848 S C 2.104 176.713 174.600 0.014 0.000 1.027 848 S CA 1.382 59.601 58.200 0.033 0.000 0.991 848 S CB -1.173 62.038 63.200 0.018 0.000 0.823 848 S HN 0.156 nan 8.310 nan 0.000 0.469 849 V N 2.175 122.083 119.914 -0.009 0.000 2.307 849 V HA -0.084 -3.871 4.120 -13.178 0.000 0.245 849 V C 2.590 178.680 176.094 -0.007 0.000 1.045 849 V CA 1.740 64.030 62.300 -0.017 0.000 1.024 849 V CB -0.857 30.942 31.823 -0.041 0.000 0.651 849 V HN 0.438 nan 8.190 nan 0.000 0.449 850 L N -0.205 121.009 121.223 -0.016 0.000 2.042 850 L HA -0.199 -3.766 4.340 -13.178 0.000 0.210 850 L C 2.815 179.728 176.870 0.073 0.000 1.076 850 L CA 1.775 56.636 54.840 0.035 0.000 0.749 850 L CB -0.689 41.393 42.059 0.039 0.000 0.893 850 L HN 0.270 nan 8.230 nan 0.000 0.432 851 R N 0.531 121.061 120.500 0.051 0.000 2.081 851 R HA -0.186 -3.752 4.340 -13.178 0.000 0.235 851 R C 2.256 178.589 176.300 0.054 0.000 1.131 851 R CA 1.703 57.837 56.100 0.057 0.000 0.960 851 R CB -0.653 29.666 30.300 0.031 0.000 0.856 851 R HN 0.260 nan 8.270 nan 0.000 0.436 852 L N 1.782 123.027 121.223 0.038 0.000 2.093 852 L HA -0.125 -3.691 4.340 -13.178 0.000 0.208 852 L C 2.306 179.194 176.870 0.030 0.000 1.085 852 L CA 1.710 56.569 54.840 0.030 0.000 0.755 852 L CB -0.572 41.499 42.059 0.019 0.000 0.904 852 L HN 0.205 nan 8.230 nan 0.000 0.435 853 Q N -0.722 119.096 119.800 0.031 0.000 2.077 853 Q HA -0.236 -3.802 4.340 -13.178 0.000 0.206 853 Q C 2.261 178.285 176.000 0.041 0.000 0.989 853 Q CA 2.206 58.026 55.803 0.028 0.000 0.853 853 Q CB -0.331 28.420 28.738 0.022 0.000 0.907 853 Q HN 0.526 nan 8.270 nan 0.000 0.418 854 L N 0.328 121.590 121.223 0.066 0.000 2.093 854 L HA -0.168 -3.735 4.340 -13.178 0.000 0.208 854 L C 2.200 179.104 176.870 0.057 0.000 1.085 854 L CA 1.058 55.945 54.840 0.077 0.000 0.755 854 L CB -0.313 41.826 42.059 0.133 0.000 0.904 854 L HN 0.222 nan 8.230 nan 0.000 0.435 855 E N -0.322 119.908 120.200 0.051 0.000 2.077 855 E HA -0.233 -3.789 4.350 -13.178 0.000 0.193 855 E C 2.383 178.998 176.600 0.025 0.000 0.989 855 E CA 1.320 57.741 56.400 0.036 0.000 0.800 855 E CB -0.018 29.703 29.700 0.034 0.000 0.746 855 E HN 0.136 nan 8.360 nan 0.000 0.452 856 K N 0.517 120.932 120.400 0.024 0.000 2.103 856 K HA -0.068 -3.654 4.320 -13.178 0.000 0.204 856 K C 2.054 178.663 176.600 0.014 0.000 1.052 856 K CA 0.559 56.856 56.287 0.016 0.000 0.945 856 K CB -0.529 31.980 32.500 0.014 0.000 0.722 856 K HN 0.092 nan 8.250 nan 0.000 0.443 857 L N 0.780 122.014 121.223 0.019 0.000 1.994 857 L HA -0.015 -3.582 4.340 -13.178 0.000 0.208 857 L C 2.186 179.063 176.870 0.013 0.000 1.071 857 L CA 1.837 56.687 54.840 0.017 0.000 0.745 857 L CB -0.836 41.237 42.059 0.023 0.000 0.892 857 L HN 0.315 nan 8.230 nan 0.000 0.431 858 L N -0.084 121.148 121.223 0.014 0.000 2.042 858 L HA -0.231 -3.797 4.340 -13.178 0.000 0.210 858 L C 2.496 179.367 176.870 0.001 0.000 1.076 858 L CA 2.224 57.067 54.840 0.005 0.000 0.749 858 L CB -0.941 41.120 42.059 0.005 0.000 0.893 858 L HN 0.580 nan 8.230 nan 0.000 0.432 859 E N -0.842 119.361 120.200 0.005 0.000 2.204 859 E HA -0.224 -3.780 4.350 -13.178 0.000 0.195 859 E C 2.079 178.681 176.600 0.002 0.000 0.990 859 E CA 1.172 57.574 56.400 0.003 0.000 0.821 859 E CB -0.109 29.594 29.700 0.006 0.000 0.750 859 E HN 0.739 nan 8.360 nan 0.000 0.477 860 S N -0.123 115.579 115.700 0.004 0.000 2.481 860 S HA -0.005 -3.441 4.470 -13.178 0.000 0.231 860 S C 1.191 175.791 174.600 0.001 0.000 0.996 860 S CA -0.063 58.139 58.200 0.003 0.000 0.942 860 S CB -0.315 62.887 63.200 0.004 0.000 0.768 860 S HN 0.130 nan 8.310 nan 0.000 0.520 861 L N 0.000 121.223 121.223 0.000 0.000 2.949 861 L HA 0.000 -3.567 4.340 -13.178 0.000 0.249 861 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 861 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 861 L HN 0.000 nan 8.230 nan 0.000 0.502