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 2x8a_1_A DATA FIRST_RESID 583 DATA SEQUENCE IGALEDIREE LTMAILAPVR NPDQFKALGL VTPAGVLLAG PPGCGKTLLA DATA SEQUENCE KAVANESGLN FISVKGPELL NMYVGESERA VRQVFQRAKN SAPCVIFFDE DATA SEQUENCE VDALCPXXXX XXXXXSVRVV NQLLTEMDGL EARQQVFIMA ATNRPDIIDP DATA SEQUENCE AILRPGRLDK TLFVGLPPPA DRLAILKTIT KNGTKPPLDA DVNLEAIAGD DATA SEQUENCE LRCDCYTGAD LSALVREASI CALRQEMXXX XXXXXXXXLK VSHKHFEEAF DATA SEQUENCE KKVRSSI 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 583 I HA 0.000 nan 4.170 nan 0.000 0.288 583 I C 0.000 176.140 176.117 0.039 0.000 1.063 583 I CA 0.000 61.318 61.300 0.030 0.000 1.566 583 I CB 0.000 38.018 38.000 0.029 0.000 1.214 584 G N 0.597 109.422 108.800 0.042 0.000 3.009 584 G HA2 0.709 4.671 3.960 0.003 0.000 0.183 584 G HA3 0.709 4.671 3.960 0.003 0.000 0.183 584 G C 1.323 176.257 174.900 0.056 0.000 1.613 584 G CA 1.123 46.255 45.100 0.054 0.000 0.910 584 G HN 2.347 nan 8.290 nan 0.000 0.785 585 A N -0.149 122.696 122.820 0.042 0.000 1.968 585 A HA 0.233 4.555 4.320 0.003 0.000 0.217 585 A C 2.369 179.982 177.584 0.047 0.000 1.169 585 A CA 1.834 53.895 52.037 0.040 0.000 0.638 585 A CB -0.490 18.510 19.000 -0.001 0.000 0.812 585 A HN 0.770 nan 8.150 nan 0.000 0.446 586 L N 0.121 121.367 121.223 0.039 0.000 1.989 586 L HA -0.190 4.152 4.340 0.003 0.000 0.211 586 L C 2.223 179.124 176.870 0.052 0.000 1.071 586 L CA 2.904 57.769 54.840 0.042 0.000 0.749 586 L CB -0.576 41.501 42.059 0.030 0.000 0.890 586 L HN 0.404 nan 8.230 nan 0.000 0.431 587 E N -0.175 120.055 120.200 0.049 0.000 2.153 587 E HA -0.224 4.128 4.350 0.003 0.000 0.194 587 E C 1.744 178.381 176.600 0.062 0.000 0.988 587 E CA 1.770 58.200 56.400 0.050 0.000 0.811 587 E CB -0.283 29.444 29.700 0.044 0.000 0.746 587 E HN 0.689 nan 8.360 nan 0.000 0.466 588 D N -0.883 119.560 120.400 0.071 0.000 2.103 588 D HA -0.016 4.626 4.640 0.003 0.000 0.199 588 D C 1.827 178.188 176.300 0.103 0.000 0.978 588 D CA 1.306 55.357 54.000 0.084 0.000 0.829 588 D CB 0.017 40.871 40.800 0.089 0.000 0.981 588 D HN 0.217 nan 8.370 nan 0.000 0.464 589 I N 0.435 121.069 120.570 0.107 0.000 2.286 589 I HA -0.220 3.951 4.170 0.003 0.000 0.248 589 I C 2.410 178.616 176.117 0.147 0.000 1.115 589 I CA 0.865 62.249 61.300 0.139 0.000 1.392 589 I CB -0.168 37.907 38.000 0.125 0.000 1.065 589 I HN -0.025 nan 8.210 nan 0.000 0.418 590 R N 0.566 121.129 120.500 0.104 0.000 2.080 590 R HA -0.244 4.097 4.340 0.003 0.000 0.236 590 R C 2.271 178.618 176.300 0.078 0.000 1.137 590 R CA 2.008 58.159 56.100 0.085 0.000 0.943 590 R CB -0.354 29.982 30.300 0.060 0.000 0.846 590 R HN 0.380 nan 8.270 nan 0.000 0.431 591 E N 0.186 120.431 120.200 0.075 0.000 2.150 591 E HA -0.160 4.192 4.350 0.003 0.000 0.193 591 E C 1.673 178.313 176.600 0.068 0.000 0.985 591 E CA 0.923 57.361 56.400 0.063 0.000 0.814 591 E CB 0.246 29.983 29.700 0.062 0.000 0.752 591 E HN 0.180 nan 8.360 nan 0.000 0.466 592 E N 0.011 120.281 120.200 0.117 0.000 2.285 592 E HA -0.113 4.239 4.350 0.003 0.000 0.194 592 E C 1.930 178.543 176.600 0.023 0.000 0.997 592 E CA 0.296 56.787 56.400 0.153 0.000 0.845 592 E CB 0.094 29.976 29.700 0.303 0.000 0.782 592 E HN 0.279 nan 8.360 nan 0.000 0.491 593 L N 0.867 122.128 121.223 0.064 0.000 2.102 593 L HA -0.106 4.236 4.340 0.003 0.000 0.202 593 L C 2.490 179.253 176.870 -0.179 0.000 1.076 593 L CA 1.822 56.613 54.840 -0.082 0.000 0.761 593 L CB -0.647 41.498 42.059 0.143 0.000 0.921 593 L HN 0.122 nan 8.230 nan 0.000 0.444 594 T N -2.834 111.680 114.554 -0.067 0.000 2.720 594 T HA -0.213 4.139 4.350 0.003 0.000 0.268 594 T C 1.612 176.262 174.700 -0.083 0.000 1.037 594 T CA 1.387 63.453 62.100 -0.057 0.000 1.144 594 T CB -0.432 68.430 68.868 -0.009 0.000 0.864 594 T HN 0.161 nan 8.240 nan 0.000 0.444 595 M N 0.953 120.513 119.600 -0.067 0.000 2.633 595 M HA 0.487 4.968 4.480 0.003 0.000 0.226 595 M C 1.792 178.050 176.300 -0.070 0.000 1.137 595 M CA 0.112 55.416 55.300 0.007 0.000 1.020 595 M CB -0.805 31.842 32.600 0.078 0.000 1.675 595 M HN 0.624 nan 8.290 nan 0.000 0.500 596 A N -1.625 121.018 122.820 -0.294 0.000 2.425 596 A HA 0.389 4.710 4.320 0.003 0.000 0.201 596 A C 1.599 178.960 177.584 -0.372 0.000 1.431 596 A CA -0.061 51.729 52.037 -0.412 0.000 1.066 596 A CB 0.594 19.070 19.000 -0.873 0.000 1.318 596 A HN 0.347 nan 8.150 nan 0.000 0.534 597 I N -1.609 118.777 120.570 -0.306 0.000 4.774 597 I HA 0.234 4.405 4.170 0.003 0.000 0.330 597 I C 1.917 177.943 176.117 -0.152 0.000 1.287 597 I CA 0.863 62.045 61.300 -0.197 0.000 1.311 597 I CB 1.534 39.452 38.000 -0.136 0.000 1.315 597 I HN 0.249 nan 8.210 nan 0.000 0.459 598 L N -0.618 120.518 121.223 -0.145 0.000 2.488 598 L HA 0.535 4.876 4.340 0.003 0.000 0.186 598 L C 2.593 179.391 176.870 -0.119 0.000 1.124 598 L CA 1.274 56.053 54.840 -0.102 0.000 0.838 598 L CB -1.628 40.395 42.059 -0.060 0.000 1.107 598 L HN 0.111 nan 8.230 nan 0.000 0.494 599 A N 0.785 123.539 122.820 -0.109 0.000 1.892 599 A HA -0.114 4.208 4.320 0.003 0.000 0.218 599 A C 0.832 178.286 177.584 -0.217 0.000 1.188 599 A CA 2.140 54.131 52.037 -0.077 0.000 0.631 599 A CB -1.856 17.166 19.000 0.036 0.000 0.822 599 A HN 0.600 nan 8.150 nan 0.000 0.447 600 P HA -0.077 nan 4.420 nan 0.000 0.217 600 P C 1.579 178.646 177.300 -0.389 0.000 1.150 600 P CA 1.555 64.103 63.100 -0.920 0.000 0.832 600 P CB -0.242 30.654 31.700 -1.340 0.000 0.787 601 V N 0.474 120.232 119.914 -0.261 0.000 2.323 601 V HA -0.096 4.025 4.120 0.003 0.000 0.244 601 V C 2.927 178.965 176.094 -0.094 0.000 1.041 601 V CA 1.655 63.867 62.300 -0.146 0.000 1.025 601 V CB -1.190 30.565 31.823 -0.113 0.000 0.656 601 V HN 0.005 nan 8.190 nan 0.000 0.451 602 R N 0.644 121.093 120.500 -0.084 0.000 2.115 602 R HA -0.005 4.337 4.340 0.003 0.000 0.230 602 R C 0.397 176.683 176.300 -0.024 0.000 1.111 602 R CA 1.125 57.198 56.100 -0.044 0.000 0.976 602 R CB 0.102 30.381 30.300 -0.035 0.000 0.870 602 R HN 0.575 nan 8.270 nan 0.000 0.445 603 N N 0.233 118.921 118.700 -0.019 0.000 2.765 603 N HA 0.130 4.871 4.740 0.003 0.000 0.277 603 N C -2.418 173.122 175.510 0.051 0.000 1.750 603 N CA -1.017 52.047 53.050 0.025 0.000 0.827 603 N CB 1.773 40.293 38.487 0.054 0.000 1.200 603 N HN 0.135 nan 8.380 nan 0.000 0.494 604 P HA -0.060 nan 4.420 nan 0.000 0.217 604 P C 0.448 177.807 177.300 0.099 0.000 1.151 604 P CA 1.163 64.291 63.100 0.046 0.000 0.828 604 P CB 0.572 32.277 31.700 0.008 0.000 0.788 605 D N -0.595 119.846 120.400 0.068 0.000 2.149 605 D HA -0.105 4.537 4.640 0.003 0.000 0.201 605 D C 2.757 179.099 176.300 0.070 0.000 0.972 605 D CA 1.760 55.797 54.000 0.061 0.000 0.835 605 D CB -0.494 40.329 40.800 0.037 0.000 0.966 605 D HN 0.138 nan 8.370 nan 0.000 0.476 606 Q N 0.208 120.056 119.800 0.080 0.000 2.046 606 Q HA -0.120 4.222 4.340 0.003 0.000 0.200 606 Q C 1.949 178.011 176.000 0.103 0.000 0.975 606 Q CA 1.216 57.065 55.803 0.075 0.000 0.836 606 Q CB -1.400 27.380 28.738 0.070 0.000 0.896 606 Q HN 0.446 nan 8.270 nan 0.000 0.428 607 F N 1.333 121.280 119.950 -0.006 0.000 2.069 607 F HA -0.131 4.397 4.527 0.002 0.000 0.298 607 F C 2.260 178.058 175.800 -0.004 0.000 1.113 607 F CA 2.215 60.210 58.000 -0.007 0.000 1.214 607 F CB 0.188 39.181 39.000 -0.011 0.000 0.978 607 F HN 0.169 nan 8.300 nan 0.000 0.474 608 K N -0.084 120.438 120.400 0.204 0.000 2.365 608 K HA 0.010 4.331 4.320 0.003 0.000 0.199 608 K C 2.068 178.677 176.600 0.015 0.000 1.045 608 K CA 0.769 57.116 56.287 0.100 0.000 0.962 608 K CB -0.286 32.290 32.500 0.126 0.000 0.759 608 K HN 0.351 nan 8.250 nan 0.000 0.469 609 A N 1.143 123.970 122.820 0.011 0.000 1.930 609 A HA -0.030 4.292 4.320 0.003 0.000 0.215 609 A C 1.909 179.470 177.584 -0.039 0.000 1.176 609 A CA 0.793 52.825 52.037 -0.007 0.000 0.632 609 A CB -0.302 18.701 19.000 0.005 0.000 0.819 609 A HN 0.153 nan 8.150 nan 0.000 0.445 610 L N -0.645 120.532 121.223 -0.076 0.000 2.610 610 L HA 0.169 4.510 4.340 0.003 0.000 0.232 610 L C 1.648 178.437 176.870 -0.135 0.000 1.149 610 L CA 0.605 55.382 54.840 -0.105 0.000 0.872 610 L CB -0.268 41.711 42.059 -0.133 0.000 0.992 610 L HN 0.556 nan 8.230 nan 0.000 0.447 611 G N 0.171 108.892 108.800 -0.131 0.000 2.155 611 G HA2 -0.291 3.671 3.960 0.003 0.000 0.257 611 G HA3 -0.291 3.671 3.960 0.003 0.000 0.257 611 G C 0.264 175.056 174.900 -0.180 0.000 0.983 611 G CA -0.162 44.868 45.100 -0.116 0.000 0.676 611 G HN 0.245 nan 8.290 nan 0.000 0.528 612 L N 0.065 121.066 121.223 -0.369 0.000 2.426 612 L HA 0.504 4.846 4.340 0.003 0.000 0.271 612 L C 0.418 177.070 176.870 -0.363 0.000 1.169 612 L CA -0.387 54.102 54.840 -0.585 0.000 0.836 612 L CB 1.317 42.562 42.059 -1.357 0.000 1.112 612 L HN -0.004 nan 8.230 nan 0.000 0.465 613 V N 0.684 120.543 119.914 -0.092 0.000 2.569 613 V HA 0.200 4.322 4.120 0.003 0.000 0.301 613 V C 0.090 176.313 176.094 0.215 0.000 1.044 613 V CA -0.949 61.436 62.300 0.140 0.000 0.874 613 V CB 1.777 33.643 31.823 0.073 0.000 1.002 613 V HN 0.853 nan 8.190 nan 0.000 0.424 614 T N 3.665 118.408 114.554 0.314 0.000 2.902 614 T HA 0.334 4.685 4.350 0.003 0.000 0.301 614 T C -1.773 173.033 174.700 0.176 0.000 1.012 614 T CA -0.732 61.503 62.100 0.226 0.000 1.151 614 T CB 0.763 69.696 68.868 0.109 0.000 0.946 614 T HN 0.540 nan 8.240 nan 0.000 0.542 615 P HA 0.345 nan 4.420 nan 0.000 0.276 615 P C 0.907 178.366 177.300 0.266 0.000 1.244 615 P CA -0.628 62.593 63.100 0.202 0.000 0.801 615 P CB 0.707 32.532 31.700 0.208 0.000 1.006 616 A N 1.913 124.852 122.820 0.199 0.000 1.892 616 A HA 0.144 4.466 4.320 0.003 0.000 0.218 616 A C 1.223 178.941 177.584 0.225 0.000 1.188 616 A CA 2.131 54.293 52.037 0.210 0.000 0.631 616 A CB -1.266 17.824 19.000 0.150 0.000 0.822 616 A HN 0.762 nan 8.150 nan 0.000 0.447 617 G N -3.005 105.856 108.800 0.102 0.000 2.664 617 G HA2 0.532 4.494 3.960 0.003 0.000 0.303 617 G HA3 0.532 4.494 3.960 0.003 0.000 0.303 617 G C -0.898 173.897 174.900 -0.175 0.000 1.243 617 G CA 0.221 45.165 45.100 -0.261 0.000 0.826 617 G HN 1.268 nan 8.290 nan 0.000 0.498 618 V N -2.230 117.483 119.914 -0.335 0.000 3.040 618 V HA 0.887 5.009 4.120 0.003 0.000 0.312 618 V C -1.138 174.875 176.094 -0.135 0.000 1.115 618 V CA -1.128 61.092 62.300 -0.134 0.000 0.998 618 V CB 1.769 33.561 31.823 -0.052 0.000 1.042 618 V HN 1.046 nan 8.190 nan 0.000 0.433 619 L N 3.083 124.270 121.223 -0.060 0.000 2.305 619 L HA 0.675 5.017 4.340 0.003 0.000 0.284 619 L C -0.822 176.037 176.870 -0.020 0.000 1.013 619 L CA -0.298 54.507 54.840 -0.059 0.000 0.819 619 L CB 1.237 43.276 42.059 -0.032 0.000 1.227 619 L HN 0.744 nan 8.230 nan 0.000 0.417 620 L N 5.795 126.998 121.223 -0.032 0.000 2.265 620 L HA 0.798 5.140 4.340 0.003 0.000 0.288 620 L C 0.037 176.921 176.870 0.023 0.000 1.058 620 L CA -0.356 54.493 54.840 0.015 0.000 0.809 620 L CB 1.232 43.322 42.059 0.051 0.000 1.179 620 L HN 0.780 nan 8.230 nan 0.000 0.429 621 A N 2.694 125.541 122.820 0.044 0.000 2.371 621 A HA 0.987 5.309 4.320 0.003 0.000 0.311 621 A C -0.089 177.524 177.584 0.047 0.000 1.068 621 A CA -0.063 52.015 52.037 0.068 0.000 0.744 621 A CB 1.817 20.887 19.000 0.115 0.000 1.239 621 A HN 0.839 nan 8.150 nan 0.000 0.435 622 G N 1.093 109.919 108.800 0.042 0.000 2.350 622 G HA2 0.456 4.418 3.960 0.003 0.000 0.304 622 G HA3 0.456 4.418 3.960 0.003 0.000 0.304 622 G C -3.609 171.298 174.900 0.011 0.000 1.421 622 G CA -0.734 44.366 45.100 0.000 0.000 0.934 622 G HN 0.584 nan 8.290 nan 0.000 0.632 623 P HA 0.291 nan 4.420 nan 0.000 0.268 623 P C -2.312 174.990 177.300 0.002 0.000 1.208 623 P CA -0.624 62.488 63.100 0.020 0.000 0.777 623 P CB -0.027 31.689 31.700 0.027 0.000 0.875 624 P HA 0.165 nan 4.420 nan 0.000 0.272 624 P C 0.818 178.113 177.300 -0.009 0.000 1.223 624 P CA 0.608 63.712 63.100 0.006 0.000 0.784 624 P CB 0.256 31.964 31.700 0.013 0.000 0.923 625 G N 0.622 109.413 108.800 -0.015 0.000 2.157 625 G HA2 -0.276 3.685 3.960 0.003 0.000 0.239 625 G HA3 -0.276 3.685 3.960 0.003 0.000 0.239 625 G C 0.914 175.792 174.900 -0.037 0.000 0.982 625 G CA 0.069 45.150 45.100 -0.031 0.000 0.650 625 G HN 0.578 nan 8.290 nan 0.000 0.527 626 C N 0.548 119.826 119.300 -0.036 0.000 2.618 626 C HA 0.532 4.994 4.460 0.003 0.000 0.264 626 C C 2.227 177.191 174.990 -0.043 0.000 1.334 626 C CA 1.230 60.219 59.018 -0.049 0.000 1.731 626 C CB -1.027 26.661 27.740 -0.086 0.000 1.852 626 C HN 2.085 nan 8.230 nan 0.000 0.566 627 G N 0.923 109.702 108.800 -0.036 0.000 2.141 627 G HA2 -0.212 3.750 3.960 0.003 0.000 0.195 627 G HA3 -0.212 3.750 3.960 0.003 0.000 0.195 627 G C 0.740 175.624 174.900 -0.026 0.000 1.012 627 G CA 0.361 45.438 45.100 -0.039 0.000 0.696 627 G HN 0.512 nan 8.290 nan 0.000 0.508 628 K N -0.330 120.078 120.400 0.013 0.000 2.020 628 K HA -0.115 4.207 4.320 0.003 0.000 0.212 628 K C 2.670 179.317 176.600 0.079 0.000 1.050 628 K CA 2.152 58.501 56.287 0.102 0.000 0.929 628 K CB -0.343 32.273 32.500 0.193 0.000 0.714 628 K HN 0.412 nan 8.250 nan 0.000 0.443 629 T N 1.887 116.377 114.554 -0.106 0.000 2.708 629 T HA -0.111 4.241 4.350 0.003 0.000 0.266 629 T C 1.949 176.427 174.700 -0.370 0.000 1.037 629 T CA 1.201 63.008 62.100 -0.490 0.000 1.146 629 T CB -0.298 68.311 68.868 -0.431 0.000 0.865 629 T HN 0.078 nan 8.240 nan 0.000 0.435 630 L N 0.255 121.342 121.223 -0.227 0.000 2.083 630 L HA 0.006 4.348 4.340 0.003 0.000 0.209 630 L C 2.486 179.265 176.870 -0.153 0.000 1.083 630 L CA 1.032 55.753 54.840 -0.200 0.000 0.752 630 L CB -0.610 41.373 42.059 -0.128 0.000 0.899 630 L HN 0.211 nan 8.230 nan 0.000 0.433 631 L N -0.680 120.495 121.223 -0.080 0.000 2.156 631 L HA -0.113 4.229 4.340 0.003 0.000 0.208 631 L C 2.829 179.703 176.870 0.006 0.000 1.095 631 L CA 0.834 55.659 54.840 -0.024 0.000 0.770 631 L CB -0.622 41.444 42.059 0.012 0.000 0.914 631 L HN 0.223 nan 8.230 nan 0.000 0.439 632 A N 0.661 123.498 122.820 0.029 0.000 1.898 632 A HA -0.224 4.098 4.320 0.003 0.000 0.216 632 A C 2.637 180.239 177.584 0.030 0.000 1.181 632 A CA 2.270 54.402 52.037 0.159 0.000 0.620 632 A CB -0.658 18.568 19.000 0.377 0.000 0.819 632 A HN 0.328 nan 8.150 nan 0.000 0.442 633 K N -0.519 119.675 120.400 -0.343 0.000 2.155 633 K HA 0.298 4.620 4.320 0.003 0.000 0.203 633 K C 2.323 178.778 176.600 -0.241 0.000 1.052 633 K CA 1.703 57.637 56.287 -0.588 0.000 0.948 633 K CB -1.260 30.742 32.500 -0.829 0.000 0.728 633 K HN 0.833 nan 8.250 nan 0.000 0.448 634 A N 0.564 123.296 122.820 -0.146 0.000 1.873 634 A HA 0.023 4.345 4.320 0.003 0.000 0.215 634 A C 2.569 180.140 177.584 -0.022 0.000 1.186 634 A CA 1.718 53.711 52.037 -0.074 0.000 0.616 634 A CB -0.471 18.498 19.000 -0.050 0.000 0.823 634 A HN 0.275 nan 8.150 nan 0.000 0.442 635 V N -0.173 119.751 119.914 0.016 0.000 2.358 635 V HA -0.218 3.903 4.120 0.003 0.000 0.246 635 V C 3.065 179.202 176.094 0.071 0.000 1.047 635 V CA 1.881 64.216 62.300 0.058 0.000 1.035 635 V CB -1.137 30.746 31.823 0.100 0.000 0.658 635 V HN 0.617 nan 8.190 nan 0.000 0.452 636 A N 0.276 123.151 122.820 0.092 0.000 1.877 636 A HA -0.240 4.081 4.320 0.003 0.000 0.216 636 A C 2.081 179.701 177.584 0.059 0.000 1.186 636 A CA 2.147 54.254 52.037 0.116 0.000 0.620 636 A CB -0.685 18.439 19.000 0.206 0.000 0.822 636 A HN 0.587 nan 8.150 nan 0.000 0.443 637 N N 0.338 119.046 118.700 0.014 0.000 2.028 637 N HA -0.191 4.551 4.740 0.003 0.000 0.194 637 N C 1.741 177.254 175.510 0.005 0.000 1.050 637 N CA 1.896 54.943 53.050 -0.004 0.000 0.848 637 N CB -0.720 37.744 38.487 -0.038 0.000 1.038 637 N HN 0.815 nan 8.380 nan 0.000 0.423 638 E N -0.176 120.027 120.200 0.005 0.000 2.209 638 E HA -0.066 4.285 4.350 0.003 0.000 0.196 638 E C 1.153 177.762 176.600 0.014 0.000 0.993 638 E CA 1.341 57.745 56.400 0.008 0.000 0.819 638 E CB -0.206 29.499 29.700 0.009 0.000 0.745 638 E HN 0.057 nan 8.360 nan 0.000 0.477 639 S N -0.301 115.413 115.700 0.023 0.000 2.575 639 S HA 0.228 4.700 4.470 0.003 0.000 0.215 639 S C 1.176 175.788 174.600 0.020 0.000 0.966 639 S CA 0.339 58.552 58.200 0.023 0.000 0.911 639 S CB 0.617 63.837 63.200 0.033 0.000 0.780 639 S HN 0.647 nan 8.310 nan 0.000 0.514 640 G N 1.425 110.237 108.800 0.020 0.000 2.198 640 G HA2 -0.225 3.737 3.960 0.003 0.000 0.257 640 G HA3 -0.225 3.737 3.960 0.003 0.000 0.257 640 G C -0.284 174.632 174.900 0.026 0.000 1.042 640 G CA -0.064 45.047 45.100 0.018 0.000 0.791 640 G HN 0.348 nan 8.290 nan 0.000 0.502 641 L N -0.274 120.974 121.223 0.043 0.000 2.352 641 L HA 0.637 4.979 4.340 0.003 0.000 0.269 641 L C 0.629 177.546 176.870 0.077 0.000 1.034 641 L CA -0.973 53.903 54.840 0.059 0.000 0.806 641 L CB 1.343 43.451 42.059 0.082 0.000 1.244 641 L HN 0.253 nan 8.230 nan 0.000 0.447 642 N N 0.544 119.288 118.700 0.073 0.000 2.445 642 N HA 0.403 5.145 4.740 0.003 0.000 0.264 642 N C -1.540 174.060 175.510 0.150 0.000 1.227 642 N CA 0.015 53.116 53.050 0.085 0.000 0.963 642 N CB 0.579 39.090 38.487 0.040 0.000 1.188 642 N HN 0.364 nan 8.380 nan 0.000 0.491 643 F N 1.769 121.703 119.950 -0.027 0.000 2.557 643 F HA 0.533 5.062 4.527 0.003 0.000 0.316 643 F C -1.314 174.450 175.800 -0.060 0.000 1.141 643 F CA -0.847 57.131 58.000 -0.037 0.000 0.922 643 F CB 0.850 39.823 39.000 -0.045 0.000 1.194 643 F HN 0.363 nan 8.300 nan 0.000 0.443 644 I N 5.335 125.619 120.570 -0.478 0.000 2.418 644 I HA 0.718 4.890 4.170 0.003 0.000 0.287 644 I C -0.507 175.269 176.117 -0.568 0.000 1.008 644 I CA -0.018 61.062 61.300 -0.365 0.000 1.104 644 I CB 1.247 39.087 38.000 -0.267 0.000 1.264 644 I HN 0.799 nan 8.210 nan 0.000 0.438 645 S N 5.995 121.506 115.700 -0.315 0.000 2.651 645 S HA 0.849 5.321 4.470 0.003 0.000 0.291 645 S C -0.759 173.717 174.600 -0.207 0.000 1.141 645 S CA -0.582 57.488 58.200 -0.216 0.000 1.027 645 S CB 1.561 64.780 63.200 0.032 0.000 1.043 645 S HN 0.431 nan 8.310 nan 0.000 0.530 646 V N 2.925 122.728 119.914 -0.185 0.000 2.655 646 V HA 0.342 4.464 4.120 0.003 0.000 0.301 646 V C -0.737 175.366 176.094 0.013 0.000 1.082 646 V CA -0.861 61.352 62.300 -0.145 0.000 0.899 646 V CB 1.728 33.352 31.823 -0.331 0.000 1.014 646 V HN 0.886 nan 8.190 nan 0.000 0.429 647 K N 2.667 123.092 120.400 0.043 0.000 2.201 647 K HA 0.478 4.799 4.320 0.003 0.000 0.278 647 K C 1.324 177.974 176.600 0.084 0.000 1.027 647 K CA 0.142 56.474 56.287 0.075 0.000 0.909 647 K CB 1.827 34.356 32.500 0.048 0.000 1.062 647 K HN 0.830 nan 8.250 nan 0.000 0.465 648 G N 4.159 113.019 108.800 0.100 0.000 2.514 648 G HA2 -0.195 3.766 3.960 0.003 0.000 0.217 648 G HA3 -0.195 3.766 3.960 0.003 0.000 0.217 648 G C -0.777 174.149 174.900 0.043 0.000 1.198 648 G CA 0.654 45.803 45.100 0.082 0.000 0.780 648 G HN 0.537 nan 8.290 nan 0.000 0.565 649 P HA 0.111 nan 4.420 nan 0.000 0.222 649 P C 1.617 178.912 177.300 -0.008 0.000 1.153 649 P CA 1.945 65.052 63.100 0.012 0.000 0.798 649 P CB -0.138 31.574 31.700 0.019 0.000 0.796 650 E N 0.494 120.695 120.200 0.002 0.000 2.150 650 E HA -0.127 4.224 4.350 0.003 0.000 0.193 650 E C 1.909 178.493 176.600 -0.028 0.000 0.985 650 E CA 0.872 57.265 56.400 -0.011 0.000 0.814 650 E CB -1.491 28.211 29.700 0.002 0.000 0.752 650 E HN 0.127 nan 8.360 nan 0.000 0.466 651 L N -0.612 120.604 121.223 -0.012 0.000 2.551 651 L HA 0.175 4.517 4.340 0.003 0.000 0.228 651 L C 1.297 178.122 176.870 -0.075 0.000 1.153 651 L CA 0.656 55.487 54.840 -0.014 0.000 0.851 651 L CB -0.018 42.066 42.059 0.041 0.000 0.959 651 L HN 0.300 nan 8.230 nan 0.000 0.451 652 L N -0.051 121.091 121.223 -0.134 0.000 2.968 652 L HA 0.109 4.451 4.340 0.003 0.000 0.235 652 L C 1.457 178.065 176.870 -0.437 0.000 1.323 652 L CA -0.148 54.511 54.840 -0.300 0.000 1.159 652 L CB -0.727 41.162 42.059 -0.283 0.000 1.523 652 L HN 0.341 nan 8.230 nan 0.000 0.468 653 N N 0.003 118.555 118.700 -0.246 0.000 2.058 653 N HA -0.138 4.604 4.740 0.003 0.000 0.191 653 N C 0.541 175.941 175.510 -0.184 0.000 1.037 653 N CA 1.238 54.187 53.050 -0.169 0.000 0.848 653 N CB -0.094 38.346 38.487 -0.079 0.000 1.021 653 N HN 0.199 nan 8.380 nan 0.000 0.422 654 M N 0.261 119.766 119.600 -0.158 0.000 2.085 654 M HA 0.303 4.784 4.480 0.003 0.000 0.309 654 M C -1.686 174.567 176.300 -0.078 0.000 0.947 654 M CA -0.640 54.625 55.300 -0.059 0.000 0.918 654 M CB 1.165 33.765 32.600 -0.000 0.000 1.504 654 M HN 0.064 nan 8.290 nan 0.000 0.420 655 Y N 5.164 125.471 120.300 0.011 0.000 2.754 655 Y HA 0.164 4.714 4.550 -0.000 0.000 0.349 655 Y C 1.408 177.312 175.900 0.007 0.000 1.179 655 Y CA 0.431 58.536 58.100 0.009 0.000 1.538 655 Y CB -0.142 38.322 38.460 0.007 0.000 1.200 655 Y HN 0.661 nan 8.280 nan 0.000 0.522 656 V N 0.963 120.934 119.914 0.096 0.000 0.408 656 V HA -0.402 3.720 4.120 0.003 0.000 0.092 656 V C 2.023 178.137 176.094 0.034 0.000 2.672 656 V CA 1.604 63.939 62.300 0.058 0.000 3.778 656 V CB -1.715 30.146 31.823 0.062 0.000 1.040 656 V HN 0.922 nan 8.190 nan 0.000 1.094 657 G N 0.012 108.837 108.800 0.041 0.000 2.700 657 G HA2 -0.027 3.935 3.960 0.003 0.000 0.179 657 G HA3 -0.027 3.935 3.960 0.003 0.000 0.179 657 G C 1.206 176.115 174.900 0.015 0.000 1.497 657 G CA 2.438 47.555 45.100 0.028 0.000 0.839 657 G HN 1.256 nan 8.290 nan 0.000 0.540 658 E N 0.178 120.383 120.200 0.009 0.000 2.463 658 E HA 0.123 4.474 4.350 0.003 0.000 0.201 658 E C 2.651 179.253 176.600 0.003 0.000 1.045 658 E CA 1.975 58.379 56.400 0.006 0.000 0.872 658 E CB -1.077 28.624 29.700 0.002 0.000 0.797 658 E HN 0.771 nan 8.360 nan 0.000 0.538 659 S N 0.512 116.209 115.700 -0.006 0.000 2.345 659 S HA 0.034 4.506 4.470 0.003 0.000 0.220 659 S C 2.423 177.037 174.600 0.024 0.000 1.031 659 S CA 2.278 60.476 58.200 -0.003 0.000 0.996 659 S CB -0.559 62.627 63.200 -0.023 0.000 0.882 659 S HN 0.817 nan 8.310 nan 0.000 0.445 660 E N 0.585 120.796 120.200 0.018 0.000 2.110 660 E HA -0.091 4.261 4.350 0.003 0.000 0.193 660 E C 2.354 178.972 176.600 0.031 0.000 0.988 660 E CA 2.248 58.660 56.400 0.020 0.000 0.804 660 E CB -1.502 28.202 29.700 0.006 0.000 0.745 660 E HN 0.847 nan 8.360 nan 0.000 0.458 661 R N 0.258 120.775 120.500 0.028 0.000 2.092 661 R HA 0.383 4.724 4.340 0.003 0.000 0.231 661 R C 2.816 179.145 176.300 0.049 0.000 1.119 661 R CA 2.010 58.128 56.100 0.032 0.000 0.970 661 R CB -1.277 29.036 30.300 0.022 0.000 0.864 661 R HN 0.816 nan 8.270 nan 0.000 0.440 662 A N 0.494 123.345 122.820 0.051 0.000 1.873 662 A HA 0.025 4.346 4.320 0.003 0.000 0.215 662 A C 2.573 180.229 177.584 0.119 0.000 1.186 662 A CA 1.603 53.679 52.037 0.064 0.000 0.616 662 A CB -0.631 18.397 19.000 0.047 0.000 0.823 662 A HN 0.324 nan 8.150 nan 0.000 0.442 663 V N 0.052 120.059 119.914 0.156 0.000 2.231 663 V HA -0.362 3.759 4.120 0.003 0.000 0.250 663 V C 2.662 178.965 176.094 0.349 0.000 1.058 663 V CA 2.651 65.119 62.300 0.281 0.000 1.022 663 V CB -0.812 31.123 31.823 0.186 0.000 0.640 663 V HN 0.644 nan 8.190 nan 0.000 0.445 664 R N -0.524 120.081 120.500 0.175 0.000 2.127 664 R HA -0.214 4.128 4.340 0.003 0.000 0.238 664 R C 2.494 178.888 176.300 0.156 0.000 1.134 664 R CA 2.036 58.213 56.100 0.128 0.000 0.975 664 R CB -0.334 29.996 30.300 0.050 0.000 0.865 664 R HN 0.717 nan 8.270 nan 0.000 0.447 665 Q N -0.396 119.480 119.800 0.126 0.000 2.096 665 Q HA -0.005 4.336 4.340 0.003 0.000 0.197 665 Q C 2.129 178.179 176.000 0.082 0.000 0.964 665 Q CA 1.505 57.359 55.803 0.085 0.000 0.838 665 Q CB -0.550 28.218 28.738 0.050 0.000 0.906 665 Q HN 0.297 nan 8.270 nan 0.000 0.444 666 V N -0.276 119.691 119.914 0.088 0.000 2.407 666 V HA -0.185 3.937 4.120 0.003 0.000 0.248 666 V C 2.285 178.346 176.094 -0.055 0.000 1.055 666 V CA 1.717 64.001 62.300 -0.028 0.000 1.049 666 V CB -0.906 30.848 31.823 -0.115 0.000 0.662 666 V HN 0.635 nan 8.190 nan 0.000 0.455 667 F N -0.078 119.888 119.950 0.026 0.000 2.206 667 F HA -0.136 4.392 4.527 0.001 0.000 0.298 667 F C 2.648 178.456 175.800 0.014 0.000 1.090 667 F CA 1.711 59.730 58.000 0.032 0.000 1.323 667 F CB -0.369 38.664 39.000 0.054 0.000 1.028 667 F HN 0.113 nan 8.300 nan 0.000 0.492 668 Q N 1.034 120.945 119.800 0.185 0.000 2.050 668 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 668 Q C 2.543 178.574 176.000 0.052 0.000 0.980 668 Q CA 2.594 58.458 55.803 0.100 0.000 0.840 668 Q CB -0.540 28.244 28.738 0.077 0.000 0.898 668 Q HN 0.302 nan 8.270 nan 0.000 0.424 669 R N 0.265 120.781 120.500 0.026 0.000 2.091 669 R HA -0.021 4.321 4.340 0.003 0.000 0.238 669 R C 2.344 178.632 176.300 -0.020 0.000 1.136 669 R CA 2.073 58.169 56.100 -0.006 0.000 0.959 669 R CB -1.872 28.410 30.300 -0.029 0.000 0.856 669 R HN 0.521 nan 8.270 nan 0.000 0.437 670 A N 0.941 123.736 122.820 -0.041 0.000 1.933 670 A HA -0.151 4.171 4.320 0.003 0.000 0.218 670 A C 2.381 179.961 177.584 -0.007 0.000 1.175 670 A CA 1.847 53.851 52.037 -0.054 0.000 0.628 670 A CB -0.276 18.657 19.000 -0.111 0.000 0.814 670 A HN 0.617 nan 8.150 nan 0.000 0.444 671 K N 0.046 120.460 120.400 0.024 0.000 2.057 671 K HA -0.073 4.249 4.320 0.003 0.000 0.206 671 K C 1.696 178.309 176.600 0.021 0.000 1.050 671 K CA 1.335 57.643 56.287 0.035 0.000 0.935 671 K CB -0.181 32.352 32.500 0.056 0.000 0.715 671 K HN 0.466 nan 8.250 nan 0.000 0.439 672 N N 0.660 119.370 118.700 0.017 0.000 2.223 672 N HA -0.108 4.633 4.740 0.003 0.000 0.185 672 N C 1.086 176.599 175.510 0.006 0.000 1.016 672 N CA 1.497 54.553 53.050 0.011 0.000 0.863 672 N CB -0.032 38.461 38.487 0.010 0.000 0.983 672 N HN 0.161 nan 8.380 nan 0.000 0.429 673 S N -0.676 115.025 115.700 0.001 0.000 2.562 673 S HA 0.547 5.019 4.470 0.003 0.000 0.246 673 S C 0.348 174.949 174.600 0.002 0.000 1.056 673 S CA -0.854 57.346 58.200 -0.000 0.000 1.042 673 S CB 0.236 63.432 63.200 -0.006 0.000 0.822 673 S HN 0.295 nan 8.310 nan 0.000 0.465 674 A N 3.317 126.140 122.820 0.005 0.000 2.462 674 A HA 0.556 4.878 4.320 0.003 0.000 0.243 674 A C -1.921 175.667 177.584 0.006 0.000 1.076 674 A CA -1.197 50.845 52.037 0.007 0.000 0.773 674 A CB -0.380 18.625 19.000 0.009 0.000 1.010 674 A HN 0.468 nan 8.150 nan 0.000 0.493 675 P HA 0.341 nan 4.420 nan 0.000 0.276 675 P C -0.687 176.629 177.300 0.026 0.000 1.243 675 P CA -0.092 63.017 63.100 0.014 0.000 0.768 675 P CB 0.733 32.437 31.700 0.007 0.000 0.856 676 C N 3.448 122.764 119.300 0.027 0.000 2.898 676 C HA 0.609 5.070 4.460 0.003 0.000 0.304 676 C C -0.831 174.167 174.990 0.015 0.000 1.237 676 C CA -0.342 58.684 59.018 0.013 0.000 1.529 676 C CB 1.709 29.434 27.740 -0.025 0.000 2.021 676 C HN 0.414 nan 8.230 nan 0.000 0.474 677 V N 5.641 125.541 119.914 -0.023 0.000 2.409 677 V HA 0.449 4.571 4.120 0.003 0.000 0.291 677 V C -0.136 175.761 176.094 -0.328 0.000 1.020 677 V CA -0.232 62.029 62.300 -0.066 0.000 0.848 677 V CB 1.514 33.389 31.823 0.086 0.000 0.990 677 V HN 0.718 nan 8.190 nan 0.000 0.430 678 I N 5.282 125.645 120.570 -0.346 0.000 2.312 678 I HA 0.333 4.504 4.170 0.003 0.000 0.291 678 I C -0.556 175.230 176.117 -0.552 0.000 1.031 678 I CA -0.095 60.873 61.300 -0.553 0.000 1.293 678 I CB 0.628 38.226 38.000 -0.671 0.000 1.403 678 I HN 0.474 nan 8.210 nan 0.000 0.484 679 F N 6.989 126.463 119.950 -0.793 0.000 2.405 679 F HA 0.441 4.970 4.527 0.003 0.000 0.355 679 F C -0.644 174.836 175.800 -0.532 0.000 1.121 679 F CA -0.396 57.284 58.000 -0.533 0.000 1.112 679 F CB 0.650 39.388 39.000 -0.436 0.000 1.126 679 F HN 0.223 nan 8.300 nan 0.000 0.481 680 F N 4.632 124.295 119.950 -0.477 0.000 2.291 680 F HA 0.179 4.708 4.527 0.004 0.000 0.368 680 F C 0.117 175.752 175.800 -0.275 0.000 1.085 680 F CA -0.862 56.981 58.000 -0.263 0.000 1.165 680 F CB 0.249 39.112 39.000 -0.228 0.000 1.429 680 F HN 0.364 nan 8.300 nan 0.000 0.503 681 D N 3.153 123.668 120.400 0.193 0.000 2.390 681 D HA 0.068 4.709 4.640 0.003 0.000 0.249 681 D C 0.067 176.465 176.300 0.163 0.000 1.144 681 D CA 0.347 54.542 54.000 0.324 0.000 0.880 681 D CB 0.461 41.504 40.800 0.405 0.000 1.182 681 D HN 0.620 nan 8.370 nan 0.000 0.451 682 E N 1.189 121.462 120.200 0.122 0.000 2.240 682 E HA -0.205 4.147 4.350 0.003 0.000 0.194 682 E C 0.789 177.419 176.600 0.049 0.000 1.385 682 E CA 0.123 56.567 56.400 0.073 0.000 0.686 682 E CB -1.490 28.252 29.700 0.070 0.000 1.125 682 E HN 0.278 nan 8.360 nan 0.000 0.359 683 V N 0.859 120.785 119.914 0.019 0.000 2.594 683 V HA -0.191 3.931 4.120 0.003 0.000 0.253 683 V C 1.116 177.196 176.094 -0.023 0.000 1.069 683 V CA 2.113 64.404 62.300 -0.015 0.000 1.082 683 V CB -0.199 31.585 31.823 -0.066 0.000 0.680 683 V HN 0.633 nan 8.190 nan 0.000 0.469 684 D N -0.750 119.646 120.400 -0.007 0.000 2.361 684 D HA 0.342 4.984 4.640 0.003 0.000 0.239 684 D C 0.962 177.264 176.300 0.004 0.000 1.200 684 D CA 0.571 54.569 54.000 -0.003 0.000 0.915 684 D CB 0.549 41.353 40.800 0.007 0.000 1.170 684 D HN 0.573 nan 8.370 nan 0.000 0.444 685 A N -0.093 122.730 122.820 0.004 0.000 4.395 685 A HA -0.318 4.003 4.320 0.003 0.000 0.264 685 A C 1.345 178.934 177.584 0.008 0.000 0.822 685 A CA 1.806 53.849 52.037 0.010 0.000 1.118 685 A CB -2.060 16.951 19.000 0.018 0.000 1.060 685 A HN 0.730 nan 8.150 nan 0.000 0.780 686 L N -1.381 119.841 121.223 -0.001 0.000 2.249 686 L HA 0.271 4.613 4.340 0.003 0.000 0.207 686 L C 1.148 178.000 176.870 -0.029 0.000 1.090 686 L CA 2.101 56.935 54.840 -0.010 0.000 0.802 686 L CB 0.416 42.470 42.059 -0.009 0.000 0.947 686 L HN 0.670 nan 8.230 nan 0.000 0.453 687 C N 1.957 121.235 119.300 -0.037 0.000 3.075 687 C HA 0.498 4.960 4.460 0.003 0.000 0.262 687 C C -2.214 172.761 174.990 -0.026 0.000 1.371 687 C CA -1.348 57.644 59.018 -0.043 0.000 1.594 687 C CB -0.567 27.131 27.740 -0.070 0.000 1.849 687 C HN 0.330 nan 8.230 nan 0.000 0.475 699 V N 6.116 126.034 119.914 0.005 0.000 3.380 699 V HA 0.069 4.191 4.120 0.003 0.000 0.268 699 V C 1.904 177.991 176.094 -0.011 0.000 1.168 699 V CA 2.273 64.571 62.300 -0.004 0.000 1.156 699 V CB -0.666 31.156 31.823 -0.002 0.000 0.785 699 V HN 0.760 nan 8.190 nan 0.000 0.487 700 R N -0.494 120.001 120.500 -0.009 0.000 2.279 700 R HA 0.103 4.445 4.340 0.003 0.000 0.195 700 R C 1.844 178.129 176.300 -0.025 0.000 0.905 700 R CA 1.145 57.235 56.100 -0.016 0.000 1.044 700 R CB -0.562 29.733 30.300 -0.009 0.000 1.056 700 R HN 0.397 nan 8.270 nan 0.000 0.535 701 V N -1.193 118.708 119.914 -0.021 0.000 2.809 701 V HA -0.059 4.062 4.120 0.003 0.000 0.256 701 V C 2.028 178.089 176.094 -0.055 0.000 1.080 701 V CA 1.129 63.411 62.300 -0.030 0.000 1.102 701 V CB -0.051 31.761 31.823 -0.019 0.000 0.705 701 V HN 0.176 nan 8.190 nan 0.000 0.475 702 V N 2.332 122.214 119.914 -0.053 0.000 2.358 702 V HA -0.251 3.870 4.120 0.003 0.000 0.246 702 V C 2.361 178.412 176.094 -0.072 0.000 1.047 702 V CA 2.811 65.071 62.300 -0.068 0.000 1.035 702 V CB -0.772 31.019 31.823 -0.053 0.000 0.658 702 V HN 0.714 nan 8.190 nan 0.000 0.452 703 N N -0.192 118.473 118.700 -0.058 0.000 2.120 703 N HA -0.251 4.491 4.740 0.003 0.000 0.188 703 N C 1.870 177.331 175.510 -0.083 0.000 1.024 703 N CA 1.459 54.473 53.050 -0.061 0.000 0.852 703 N CB -0.263 38.196 38.487 -0.046 0.000 1.003 703 N HN 0.485 nan 8.380 nan 0.000 0.424 704 Q N 0.793 120.543 119.800 -0.082 0.000 2.167 704 Q HA -0.025 4.317 4.340 0.003 0.000 0.202 704 Q C 1.812 177.712 176.000 -0.168 0.000 0.970 704 Q CA 0.940 56.678 55.803 -0.108 0.000 0.855 704 Q CB -0.160 28.535 28.738 -0.071 0.000 0.911 704 Q HN 0.357 nan 8.270 nan 0.000 0.438 705 L N -0.715 120.421 121.223 -0.144 0.000 2.072 705 L HA -0.013 4.328 4.340 0.003 0.000 0.205 705 L C 1.834 178.595 176.870 -0.181 0.000 1.079 705 L CA 1.441 56.177 54.840 -0.174 0.000 0.752 705 L CB -0.291 41.655 42.059 -0.188 0.000 0.906 705 L HN 0.315 nan 8.230 nan 0.000 0.436 706 L N -1.448 119.694 121.223 -0.135 0.000 2.093 706 L HA -0.172 4.170 4.340 0.003 0.000 0.208 706 L C 2.325 179.121 176.870 -0.123 0.000 1.085 706 L CA 1.477 56.254 54.840 -0.105 0.000 0.755 706 L CB -1.132 40.882 42.059 -0.075 0.000 0.904 706 L HN 0.237 nan 8.230 nan 0.000 0.435 707 T N -0.709 113.758 114.554 -0.146 0.000 2.622 707 T HA -0.182 4.170 4.350 0.003 0.000 0.266 707 T C 1.808 176.375 174.700 -0.220 0.000 1.047 707 T CA 1.356 63.365 62.100 -0.151 0.000 1.159 707 T CB -0.148 68.636 68.868 -0.140 0.000 0.863 707 T HN 0.284 nan 8.240 nan 0.000 0.422 708 E N 0.605 120.564 120.200 -0.401 0.000 2.150 708 E HA 0.012 4.364 4.350 0.003 0.000 0.193 708 E C 2.162 178.444 176.600 -0.530 0.000 0.985 708 E CA 0.838 56.800 56.400 -0.730 0.000 0.814 708 E CB -0.270 28.447 29.700 -1.639 0.000 0.752 708 E HN 0.538 nan 8.360 nan 0.000 0.466 709 M N 0.480 119.916 119.600 -0.274 0.000 2.156 709 M HA -0.113 4.369 4.480 0.003 0.000 0.264 709 M C 1.601 177.908 176.300 0.011 0.000 1.067 709 M CA 1.088 56.393 55.300 0.009 0.000 1.131 709 M CB 0.053 32.675 32.600 0.037 0.000 1.368 709 M HN -0.128 nan 8.290 nan 0.000 0.416 710 D N -0.035 120.342 120.400 -0.038 0.000 2.178 710 D HA -0.062 4.580 4.640 0.003 0.000 0.202 710 D C 1.961 178.253 176.300 -0.013 0.000 0.974 710 D CA 1.334 55.325 54.000 -0.016 0.000 0.841 710 D CB -0.345 40.437 40.800 -0.030 0.000 0.953 710 D HN 0.447 nan 8.370 nan 0.000 0.478 711 G N 0.353 109.125 108.800 -0.047 0.000 2.559 711 G HA2 -0.051 3.910 3.960 0.003 0.000 0.216 711 G HA3 -0.051 3.910 3.960 0.003 0.000 0.216 711 G C 0.846 175.755 174.900 0.015 0.000 1.126 711 G CA 0.011 45.092 45.100 -0.033 0.000 0.778 711 G HN 0.186 nan 8.290 nan 0.000 0.543 712 L N 0.691 121.946 121.223 0.053 0.000 2.371 712 L HA 0.613 4.955 4.340 0.003 0.000 0.272 712 L C 0.569 177.486 176.870 0.080 0.000 1.124 712 L CA -0.420 54.481 54.840 0.101 0.000 0.816 712 L CB 1.169 43.331 42.059 0.172 0.000 1.129 712 L HN 0.263 nan 8.230 nan 0.000 0.448 713 E N 1.150 121.392 120.200 0.070 0.000 2.336 713 E HA 0.657 5.009 4.350 0.003 0.000 0.267 713 E C 0.459 177.081 176.600 0.037 0.000 0.906 713 E CA -0.075 56.356 56.400 0.051 0.000 0.781 713 E CB 1.658 31.380 29.700 0.036 0.000 1.261 713 E HN 0.720 nan 8.360 nan 0.000 0.436 714 A N 0.373 123.201 122.820 0.013 0.000 1.972 714 A HA -0.139 4.182 4.320 0.003 0.000 0.219 714 A C 2.102 179.653 177.584 -0.056 0.000 1.169 714 A CA 2.109 54.118 52.037 -0.046 0.000 0.635 714 A CB -0.384 18.549 19.000 -0.111 0.000 0.810 714 A HN 0.713 nan 8.150 nan 0.000 0.446 715 R N -0.304 120.178 120.500 -0.030 0.000 2.103 715 R HA -0.226 4.115 4.340 0.003 0.000 0.242 715 R C 2.099 178.391 176.300 -0.013 0.000 1.142 715 R CA 2.053 58.138 56.100 -0.025 0.000 0.960 715 R CB -0.365 29.930 30.300 -0.008 0.000 0.858 715 R HN 0.637 nan 8.270 nan 0.000 0.439 716 Q N 0.321 120.125 119.800 0.007 0.000 2.439 716 Q HA -0.112 4.230 4.340 0.003 0.000 0.211 716 Q C -0.104 175.908 176.000 0.020 0.000 0.978 716 Q CA 0.852 56.669 55.803 0.023 0.000 0.897 716 Q CB 0.161 28.929 28.738 0.049 0.000 0.956 716 Q HN 0.358 nan 8.270 nan 0.000 0.483 717 Q N -0.609 119.192 119.800 0.002 0.000 2.439 717 Q HA -0.191 4.150 4.340 0.003 0.000 0.325 717 Q C -1.459 174.560 176.000 0.031 0.000 1.372 717 Q CA 0.136 55.935 55.803 -0.006 0.000 0.909 717 Q CB -1.566 27.162 28.738 -0.017 0.000 1.167 717 Q HN 0.104 nan 8.270 nan 0.000 0.418 718 V N 1.353 121.308 119.914 0.068 0.000 2.487 718 V HA 0.621 4.743 4.120 0.003 0.000 0.298 718 V C -0.665 175.551 176.094 0.205 0.000 1.028 718 V CA -0.629 61.729 62.300 0.097 0.000 0.860 718 V CB 1.640 33.511 31.823 0.079 0.000 0.991 718 V HN 0.283 nan 8.190 nan 0.000 0.427 719 F N 5.717 125.659 119.950 -0.014 0.000 2.499 719 F HA 0.634 5.163 4.527 0.004 0.000 0.333 719 F C -0.119 175.670 175.800 -0.017 0.000 1.138 719 F CA -1.350 56.654 58.000 0.007 0.000 0.945 719 F CB 1.173 40.187 39.000 0.022 0.000 1.181 719 F HN 0.331 nan 8.300 nan 0.000 0.435 720 I N 6.150 126.591 120.570 -0.214 0.000 2.720 720 I HA 0.245 4.416 4.170 0.003 0.000 0.287 720 I C -0.224 175.566 176.117 -0.544 0.000 1.090 720 I CA -0.061 61.076 61.300 -0.272 0.000 1.384 720 I CB 0.866 38.838 38.000 -0.046 0.000 1.420 720 I HN 0.487 nan 8.210 nan 0.000 0.575 721 M N 5.219 124.583 119.600 -0.394 0.000 2.122 721 M HA 0.447 4.928 4.480 0.003 0.000 0.269 721 M C -0.932 174.980 176.300 -0.646 0.000 0.954 721 M CA -0.300 54.740 55.300 -0.433 0.000 0.998 721 M CB 2.002 34.490 32.600 -0.187 0.000 1.755 721 M HN 0.663 nan 8.290 nan 0.000 0.459 722 A N 2.604 125.154 122.820 -0.451 0.000 2.320 722 A HA 1.010 5.331 4.320 0.003 0.000 0.334 722 A C -0.758 176.606 177.584 -0.366 0.000 1.147 722 A CA -0.539 51.253 52.037 -0.408 0.000 0.820 722 A CB 1.344 20.232 19.000 -0.187 0.000 1.218 722 A HN 0.865 nan 8.150 nan 0.000 0.482 723 A N 0.397 123.057 122.820 -0.267 0.000 2.393 723 A HA 0.864 5.186 4.320 0.003 0.000 0.306 723 A C -0.334 177.247 177.584 -0.004 0.000 1.050 723 A CA -0.113 51.885 52.037 -0.065 0.000 0.724 723 A CB 1.664 20.732 19.000 0.113 0.000 1.248 723 A HN 1.566 nan 8.150 nan 0.000 0.424 724 T N -0.630 113.935 114.554 0.017 0.000 2.821 724 T HA 0.570 4.921 4.350 0.003 0.000 0.306 724 T C 0.458 175.180 174.700 0.036 0.000 1.313 724 T CA 0.518 62.633 62.100 0.024 0.000 1.012 724 T CB 1.147 70.021 68.868 0.011 0.000 1.298 724 T HN 1.393 nan 8.240 nan 0.000 0.502 725 N N 1.188 119.910 118.700 0.037 0.000 2.197 725 N HA 0.322 5.064 4.740 0.003 0.000 0.201 725 N C 0.641 176.179 175.510 0.047 0.000 1.148 725 N CA -0.047 53.029 53.050 0.043 0.000 0.883 725 N CB 0.331 38.841 38.487 0.037 0.000 1.012 725 N HN 0.587 nan 8.380 nan 0.000 0.507 726 R N 0.623 121.146 120.500 0.038 0.000 2.850 726 R HA 0.248 4.590 4.340 0.003 0.000 0.266 726 R C -2.345 173.971 176.300 0.027 0.000 1.782 726 R CA -1.287 54.834 56.100 0.035 0.000 1.310 726 R CB 1.771 32.088 30.300 0.028 0.000 1.337 726 R HN 0.088 nan 8.270 nan 0.000 0.546 727 P HA -0.137 nan 4.420 nan 0.000 0.221 727 P C 0.222 177.531 177.300 0.015 0.000 1.150 727 P CA 1.043 64.156 63.100 0.023 0.000 0.800 727 P CB 0.247 31.968 31.700 0.034 0.000 0.787 728 D N -0.700 119.710 120.400 0.017 0.000 2.350 728 D HA -0.096 4.545 4.640 0.003 0.000 0.216 728 D C 1.430 177.735 176.300 0.008 0.000 0.968 728 D CA 0.536 54.542 54.000 0.011 0.000 0.894 728 D CB -0.172 40.635 40.800 0.012 0.000 0.909 728 D HN 0.135 nan 8.370 nan 0.000 0.520 729 I N 1.241 121.816 120.570 0.008 0.000 3.708 729 I HA 0.135 4.306 4.170 0.003 0.000 0.302 729 I C 1.322 177.439 176.117 -0.001 0.000 1.255 729 I CA -0.291 61.012 61.300 0.005 0.000 1.362 729 I CB -0.288 37.717 38.000 0.009 0.000 1.100 729 I HN -0.044 nan 8.210 nan 0.000 0.434 730 I N -0.118 120.449 120.570 -0.004 0.000 3.004 730 I HA 0.071 4.243 4.170 0.003 0.000 0.287 730 I C 0.673 176.781 176.117 -0.016 0.000 1.144 730 I CA -0.404 60.888 61.300 -0.014 0.000 1.353 730 I CB 0.085 38.071 38.000 -0.022 0.000 1.417 730 I HN -0.083 nan 8.210 nan 0.000 0.602 731 D N 5.308 125.693 120.400 -0.025 0.000 2.412 731 D HA 0.058 4.700 4.640 0.003 0.000 0.257 731 D C -1.419 174.867 176.300 -0.024 0.000 1.217 731 D CA -1.698 52.287 54.000 -0.025 0.000 0.897 731 D CB 1.056 41.836 40.800 -0.033 0.000 1.132 731 D HN 0.337 nan 8.370 nan 0.000 0.493 732 P HA -0.056 nan 4.420 nan 0.000 0.239 732 P C 0.789 178.080 177.300 -0.015 0.000 1.184 732 P CA 0.328 63.421 63.100 -0.013 0.000 0.760 732 P CB 0.273 31.969 31.700 -0.008 0.000 0.884 733 A N 1.131 123.938 122.820 -0.021 0.000 1.873 733 A HA -0.135 4.186 4.320 0.003 0.000 0.215 733 A C 2.045 179.613 177.584 -0.027 0.000 1.186 733 A CA 1.459 53.482 52.037 -0.023 0.000 0.616 733 A CB -1.445 17.538 19.000 -0.028 0.000 0.823 733 A HN 0.249 nan 8.150 nan 0.000 0.442 734 I N -1.135 119.412 120.570 -0.038 0.000 3.001 734 I HA -0.074 4.097 4.170 0.003 0.000 0.268 734 I C 1.577 177.674 176.117 -0.033 0.000 1.267 734 I CA 0.805 62.076 61.300 -0.048 0.000 1.472 734 I CB -0.305 37.649 38.000 -0.077 0.000 1.089 734 I HN 0.160 nan 8.210 nan 0.000 0.468 735 L N 0.368 121.578 121.223 -0.021 0.000 2.554 735 L HA 0.256 4.597 4.340 0.003 0.000 0.225 735 L C 1.903 178.773 176.870 0.001 0.000 1.104 735 L CA -0.229 54.606 54.840 -0.010 0.000 0.866 735 L CB -0.621 41.434 42.059 -0.007 0.000 1.047 735 L HN 0.219 nan 8.230 nan 0.000 0.468 736 R N 1.738 122.237 120.500 -0.001 0.000 2.698 736 R HA 0.189 4.531 4.340 0.003 0.000 0.266 736 R C -2.400 173.908 176.300 0.013 0.000 1.026 736 R CA -1.195 54.907 56.100 0.004 0.000 1.102 736 R CB -1.864 28.435 30.300 -0.001 0.000 0.978 736 R HN -0.068 nan 8.270 nan 0.000 0.436 737 P HA 0.063 nan 4.420 nan 0.000 0.264 737 P C 1.080 178.398 177.300 0.030 0.000 1.179 737 P CA 1.843 64.958 63.100 0.026 0.000 0.763 737 P CB 0.758 32.470 31.700 0.020 0.000 0.806 738 G N 1.793 110.621 108.800 0.047 0.000 2.299 738 G HA2 -0.288 3.674 3.960 0.003 0.000 0.237 738 G HA3 -0.288 3.674 3.960 0.003 0.000 0.237 738 G C 0.819 175.759 174.900 0.067 0.000 1.027 738 G CA 0.366 45.501 45.100 0.058 0.000 0.619 738 G HN 0.536 nan 8.290 nan 0.000 0.513 739 R N -0.395 120.134 120.500 0.048 0.000 1.866 739 R HA 0.712 5.054 4.340 0.003 0.000 0.115 739 R C 1.056 177.380 176.300 0.040 0.000 1.738 739 R CA 0.005 56.129 56.100 0.039 0.000 1.723 739 R CB -0.392 29.913 30.300 0.009 0.000 1.274 739 R HN 0.157 nan 8.270 nan 0.000 0.535 740 L N 2.843 124.071 121.223 0.008 0.000 2.990 740 L HA 0.165 4.507 4.340 0.003 0.000 0.231 740 L C 0.048 176.927 176.870 0.014 0.000 1.341 740 L CA -0.297 54.541 54.840 -0.004 0.000 1.208 740 L CB -0.166 41.866 42.059 -0.045 0.000 1.571 740 L HN 0.559 nan 8.230 nan 0.000 0.453 741 D N -0.565 119.858 120.400 0.039 0.000 2.178 741 D HA -0.167 4.475 4.640 0.003 0.000 0.201 741 D C 0.873 177.202 176.300 0.049 0.000 0.980 741 D CA 1.016 55.041 54.000 0.042 0.000 0.842 741 D CB 0.193 41.022 40.800 0.049 0.000 0.948 741 D HN 0.139 nan 8.370 nan 0.000 0.472 742 K N 0.321 120.761 120.400 0.066 0.000 2.240 742 K HA 0.275 4.596 4.320 0.003 0.000 0.271 742 K C -0.898 175.737 176.600 0.058 0.000 1.018 742 K CA -0.347 55.982 56.287 0.071 0.000 0.874 742 K CB 1.235 33.794 32.500 0.098 0.000 1.098 742 K HN -0.052 nan 8.250 nan 0.000 0.458 743 T N 4.683 119.270 114.554 0.055 0.000 2.806 743 T HA 0.396 4.748 4.350 0.003 0.000 0.290 743 T C -0.273 174.478 174.700 0.084 0.000 0.966 743 T CA -0.402 61.733 62.100 0.057 0.000 1.060 743 T CB 0.433 69.333 68.868 0.053 0.000 0.927 743 T HN 0.378 nan 8.240 nan 0.000 0.485 744 L N 3.660 124.938 121.223 0.091 0.000 2.356 744 L HA 0.536 4.877 4.340 0.003 0.000 0.277 744 L C -0.529 176.430 176.870 0.148 0.000 0.996 744 L CA -1.034 53.877 54.840 0.118 0.000 0.822 744 L CB 1.435 43.551 42.059 0.096 0.000 1.256 744 L HN 0.564 nan 8.230 nan 0.000 0.413 745 F N 4.535 124.508 119.950 0.038 0.000 2.438 745 F HA 0.486 5.014 4.527 0.001 0.000 0.356 745 F C -0.362 175.463 175.800 0.043 0.000 1.099 745 F CA -0.432 57.590 58.000 0.036 0.000 1.185 745 F CB 0.887 39.906 39.000 0.031 0.000 1.115 745 F HN 0.063 nan 8.300 nan 0.000 0.526 746 V N 7.513 127.052 119.914 -0.625 0.000 2.350 746 V HA 0.640 4.762 4.120 0.003 0.000 0.285 746 V C 0.427 175.999 176.094 -0.870 0.000 1.014 746 V CA -0.115 61.858 62.300 -0.545 0.000 0.831 746 V CB 0.432 32.128 31.823 -0.211 0.000 1.000 746 V HN 1.020 nan 8.190 nan 0.000 0.433 747 G N 3.639 111.963 108.800 -0.793 0.000 3.175 747 G HA2 0.595 4.556 3.960 0.003 0.000 0.153 747 G HA3 0.595 4.556 3.960 0.003 0.000 0.153 747 G C -0.355 174.452 174.900 -0.156 0.000 1.216 747 G CA -1.040 43.776 45.100 -0.473 0.000 0.943 747 G HN 0.512 nan 8.290 nan 0.000 0.611 748 L N 2.915 124.123 121.223 -0.025 0.000 2.477 748 L HA 0.207 4.548 4.340 0.003 0.000 0.272 748 L C -1.665 175.217 176.870 0.020 0.000 1.157 748 L CA -1.120 53.731 54.840 0.018 0.000 0.889 748 L CB 0.758 42.852 42.059 0.058 0.000 1.158 748 L HN 0.282 nan 8.230 nan 0.000 0.473 749 P HA 0.197 nan 4.420 nan 0.000 0.271 749 P C -2.537 174.788 177.300 0.041 0.000 1.233 749 P CA -1.210 61.906 63.100 0.026 0.000 0.764 749 P CB 0.325 32.043 31.700 0.029 0.000 0.825 750 P HA 0.116 nan 4.420 nan 0.000 0.274 750 P C -1.596 175.721 177.300 0.028 0.000 1.260 750 P CA -1.411 61.710 63.100 0.034 0.000 0.793 750 P CB -0.688 31.033 31.700 0.035 0.000 1.048 751 P HA -0.226 nan 4.420 nan 0.000 0.217 751 P C 1.089 178.397 177.300 0.014 0.000 1.148 751 P CA 1.943 65.052 63.100 0.014 0.000 0.828 751 P CB -0.527 31.177 31.700 0.005 0.000 0.783 752 A N 0.187 123.016 122.820 0.015 0.000 1.930 752 A HA -0.175 4.147 4.320 0.003 0.000 0.217 752 A C 1.869 179.462 177.584 0.015 0.000 1.175 752 A CA 1.972 54.017 52.037 0.013 0.000 0.627 752 A CB -1.311 17.698 19.000 0.015 0.000 0.815 752 A HN 0.091 nan 8.150 nan 0.000 0.443 753 D N -0.560 119.851 120.400 0.019 0.000 2.219 753 D HA -0.071 4.571 4.640 0.003 0.000 0.205 753 D C 2.180 178.490 176.300 0.018 0.000 0.970 753 D CA 0.848 54.858 54.000 0.018 0.000 0.851 753 D CB -0.195 40.616 40.800 0.019 0.000 0.943 753 D HN 0.431 nan 8.370 nan 0.000 0.488 754 R N -0.145 120.371 120.500 0.026 0.000 2.073 754 R HA -0.016 4.326 4.340 0.003 0.000 0.229 754 R C 2.120 178.435 176.300 0.025 0.000 1.120 754 R CA 0.484 56.606 56.100 0.037 0.000 0.967 754 R CB -0.474 29.857 30.300 0.050 0.000 0.862 754 R HN 0.173 nan 8.270 nan 0.000 0.436 755 L N 1.068 122.299 121.223 0.013 0.000 2.046 755 L HA -0.078 4.264 4.340 0.003 0.000 0.208 755 L C 2.261 179.131 176.870 0.000 0.000 1.077 755 L CA 1.859 56.701 54.840 0.003 0.000 0.747 755 L CB -0.560 41.498 42.059 -0.003 0.000 0.896 755 L HN 0.118 nan 8.230 nan 0.000 0.432 756 A N -0.300 122.521 122.820 0.001 0.000 1.902 756 A HA -0.177 4.145 4.320 0.003 0.000 0.217 756 A C 2.290 179.864 177.584 -0.015 0.000 1.181 756 A CA 2.095 54.129 52.037 -0.006 0.000 0.623 756 A CB -0.869 18.130 19.000 -0.002 0.000 0.818 756 A HN 0.504 nan 8.150 nan 0.000 0.443 757 I N -0.422 120.142 120.570 -0.010 0.000 2.226 757 I HA -0.248 3.923 4.170 0.003 0.000 0.245 757 I C 2.319 178.428 176.117 -0.013 0.000 1.100 757 I CA 1.099 62.387 61.300 -0.019 0.000 1.374 757 I CB -0.200 37.796 38.000 -0.006 0.000 1.057 757 I HN 0.295 nan 8.210 nan 0.000 0.413 758 L N 0.104 121.331 121.223 0.008 0.000 2.093 758 L HA -0.174 4.168 4.340 0.003 0.000 0.208 758 L C 2.321 179.198 176.870 0.012 0.000 1.085 758 L CA 1.251 56.106 54.840 0.024 0.000 0.755 758 L CB -0.498 41.580 42.059 0.032 0.000 0.904 758 L HN 0.118 nan 8.230 nan 0.000 0.435 759 K N -0.735 119.663 120.400 -0.003 0.000 2.442 759 K HA -0.071 4.251 4.320 0.003 0.000 0.198 759 K C 1.782 178.367 176.600 -0.024 0.000 1.042 759 K CA 1.218 57.499 56.287 -0.009 0.000 0.958 759 K CB 0.004 32.497 32.500 -0.012 0.000 0.766 759 K HN 0.337 nan 8.250 nan 0.000 0.474 760 T N 0.700 115.231 114.554 -0.039 0.000 3.004 760 T HA 0.106 4.457 4.350 0.003 0.000 0.243 760 T C 1.860 176.518 174.700 -0.070 0.000 1.020 760 T CA 0.298 62.355 62.100 -0.071 0.000 1.145 760 T CB 0.043 68.849 68.868 -0.103 0.000 0.876 760 T HN 0.039 nan 8.240 nan 0.000 0.449 761 I N 2.386 122.925 120.570 -0.052 0.000 2.142 761 I HA -0.174 3.997 4.170 0.003 0.000 0.240 761 I C 2.860 178.960 176.117 -0.029 0.000 1.078 761 I CA 1.659 62.931 61.300 -0.047 0.000 1.343 761 I CB -0.707 37.276 38.000 -0.028 0.000 1.046 761 I HN 0.358 nan 8.210 nan 0.000 0.405 762 T N -1.192 113.362 114.554 0.000 0.000 3.118 762 T HA 0.098 4.450 4.350 0.003 0.000 0.260 762 T C 1.243 175.942 174.700 -0.001 0.000 1.139 762 T CA 0.754 62.863 62.100 0.016 0.000 1.085 762 T CB -0.338 68.566 68.868 0.060 0.000 0.934 762 T HN 0.421 nan 8.240 nan 0.000 0.518 763 K N 1.633 122.021 120.400 -0.020 0.000 3.096 763 K HA -0.241 4.080 4.320 0.003 0.000 0.266 763 K C 0.398 176.990 176.600 -0.014 0.000 1.043 763 K CA 1.025 57.296 56.287 -0.027 0.000 0.758 763 K CB -3.104 29.378 32.500 -0.031 0.000 1.260 763 K HN 0.805 nan 8.250 nan 0.000 0.481 764 N N -2.031 116.665 118.700 -0.007 0.000 2.771 764 N HA -0.160 4.582 4.740 0.003 0.000 0.249 764 N C 0.930 176.445 175.510 0.009 0.000 1.069 764 N CA 1.806 54.856 53.050 -0.001 0.000 0.688 764 N CB -1.390 37.094 38.487 -0.005 0.000 0.928 764 N HN 2.284 nan 8.380 nan 0.000 0.551 765 G N -0.765 108.048 108.800 0.021 0.000 2.203 765 G HA2 -0.387 3.574 3.960 0.003 0.000 0.263 765 G HA3 -0.387 3.574 3.960 0.003 0.000 0.263 765 G C 0.899 175.815 174.900 0.027 0.000 1.012 765 G CA 1.972 47.092 45.100 0.035 0.000 0.749 765 G HN 0.875 nan 8.290 nan 0.000 0.512 766 T N -4.079 110.484 114.554 0.015 0.000 2.999 766 T HA 0.405 4.757 4.350 0.003 0.000 0.247 766 T C 0.850 175.552 174.700 0.003 0.000 1.012 766 T CA 1.061 63.166 62.100 0.008 0.000 1.048 766 T CB 0.554 69.423 68.868 0.001 0.000 1.020 766 T HN 0.357 nan 8.240 nan 0.000 0.478 767 K N 2.705 123.104 120.400 -0.001 0.000 2.814 767 K HA 0.372 4.693 4.320 0.003 0.000 0.205 767 K C -3.113 173.479 176.600 -0.013 0.000 1.093 767 K CA -1.978 54.302 56.287 -0.011 0.000 1.035 767 K CB 1.873 34.361 32.500 -0.020 0.000 1.220 767 K HN 0.180 nan 8.250 nan 0.000 0.576 768 P HA 0.228 nan 4.420 nan 0.000 0.275 768 P C -2.769 174.546 177.300 0.026 0.000 1.228 768 P CA -1.766 61.333 63.100 -0.001 0.000 0.786 768 P CB 0.527 32.219 31.700 -0.014 0.000 0.927 769 P HA 0.235 nan 4.420 nan 0.000 0.276 769 P C -0.476 176.865 177.300 0.067 0.000 1.243 769 P CA 0.293 63.415 63.100 0.038 0.000 0.768 769 P CB 0.352 32.068 31.700 0.026 0.000 0.856 770 L N 3.409 124.681 121.223 0.081 0.000 2.322 770 L HA 0.416 4.757 4.340 0.003 0.000 0.279 770 L C 0.699 177.621 176.870 0.087 0.000 1.036 770 L CA -0.921 53.989 54.840 0.117 0.000 0.807 770 L CB 0.901 43.037 42.059 0.129 0.000 1.226 770 L HN 0.344 nan 8.230 nan 0.000 0.433 771 D N 1.359 121.818 120.400 0.098 0.000 2.383 771 D HA 0.283 4.925 4.640 0.003 0.000 0.248 771 D C 0.897 177.227 176.300 0.050 0.000 1.170 771 D CA -0.421 53.619 54.000 0.066 0.000 0.977 771 D CB 0.999 41.838 40.800 0.064 0.000 1.120 771 D HN 0.509 nan 8.370 nan 0.000 0.481 772 A N 0.462 123.299 122.820 0.029 0.000 2.024 772 A HA -0.230 4.092 4.320 0.003 0.000 0.220 772 A C 1.498 179.084 177.584 0.003 0.000 1.164 772 A CA 2.053 54.097 52.037 0.012 0.000 0.643 772 A CB -1.176 17.826 19.000 0.004 0.000 0.806 772 A HN 0.802 nan 8.150 nan 0.000 0.451 773 D N -1.078 119.327 120.400 0.008 0.000 2.312 773 D HA 0.052 4.694 4.640 0.003 0.000 0.211 773 D C 0.285 176.583 176.300 -0.004 0.000 0.964 773 D CA 0.491 54.483 54.000 -0.015 0.000 0.877 773 D CB -0.274 40.519 40.800 -0.012 0.000 0.924 773 D HN 0.154 nan 8.370 nan 0.000 0.515 774 V N 1.256 121.193 119.914 0.039 0.000 2.389 774 V HA 0.146 4.268 4.120 0.003 0.000 0.264 774 V C -0.237 175.839 176.094 -0.031 0.000 1.049 774 V CA -0.583 61.734 62.300 0.028 0.000 0.932 774 V CB 0.393 32.262 31.823 0.078 0.000 1.011 774 V HN 0.180 nan 8.190 nan 0.000 0.475 775 N N 4.573 123.237 118.700 -0.059 0.000 2.564 775 N HA 0.373 5.114 4.740 0.003 0.000 0.248 775 N C 0.737 176.186 175.510 -0.103 0.000 0.986 775 N CA -0.464 52.547 53.050 -0.065 0.000 0.921 775 N CB 1.100 39.557 38.487 -0.051 0.000 1.136 775 N HN 0.548 nan 8.380 nan 0.000 0.509 776 L N 2.007 123.163 121.223 -0.112 0.000 2.127 776 L HA -0.150 4.192 4.340 0.003 0.000 0.211 776 L C 2.552 179.375 176.870 -0.078 0.000 1.089 776 L CA 1.860 56.624 54.840 -0.128 0.000 0.757 776 L CB -0.643 41.370 42.059 -0.076 0.000 0.899 776 L HN 0.709 nan 8.230 nan 0.000 0.434 777 E N 0.435 120.604 120.200 -0.052 0.000 2.153 777 E HA -0.132 4.220 4.350 0.003 0.000 0.194 777 E C 2.225 178.806 176.600 -0.032 0.000 0.988 777 E CA 1.377 57.757 56.400 -0.034 0.000 0.811 777 E CB -0.541 29.143 29.700 -0.027 0.000 0.746 777 E HN 0.617 nan 8.360 nan 0.000 0.466 778 A N -0.026 122.771 122.820 -0.040 0.000 1.975 778 A HA 0.241 4.563 4.320 0.003 0.000 0.215 778 A C 2.411 179.986 177.584 -0.016 0.000 1.170 778 A CA 1.046 53.067 52.037 -0.027 0.000 0.656 778 A CB -0.116 18.870 19.000 -0.024 0.000 0.821 778 A HN 0.457 nan 8.150 nan 0.000 0.449 779 I N -0.144 120.404 120.570 -0.037 0.000 2.252 779 I HA -0.212 3.960 4.170 0.003 0.000 0.245 779 I C 2.883 179.023 176.117 0.040 0.000 1.102 779 I CA 1.046 62.348 61.300 0.003 0.000 1.385 779 I CB -0.220 37.665 38.000 -0.193 0.000 1.064 779 I HN 0.316 nan 8.210 nan 0.000 0.414 780 A N 0.535 123.354 122.820 -0.001 0.000 2.015 780 A HA -0.063 4.258 4.320 0.003 0.000 0.219 780 A C 2.251 179.833 177.584 -0.004 0.000 1.163 780 A CA 1.734 53.775 52.037 0.008 0.000 0.646 780 A CB -1.054 17.948 19.000 0.002 0.000 0.806 780 A HN 0.477 nan 8.150 nan 0.000 0.448 781 G N -1.170 107.622 108.800 -0.014 0.000 3.042 781 G HA2 0.095 4.056 3.960 0.003 0.000 0.212 781 G HA3 0.095 4.056 3.960 0.003 0.000 0.212 781 G C 0.323 175.197 174.900 -0.044 0.000 1.166 781 G CA 0.121 45.207 45.100 -0.025 0.000 0.767 781 G HN 0.442 nan 8.290 nan 0.000 0.546 782 D N 0.064 120.432 120.400 -0.053 0.000 2.406 782 D HA 0.020 4.662 4.640 0.003 0.000 0.234 782 D C 1.524 177.740 176.300 -0.141 0.000 1.196 782 D CA -0.098 53.834 54.000 -0.113 0.000 0.881 782 D CB 1.003 41.719 40.800 -0.140 0.000 1.205 782 D HN -0.030 nan 8.370 nan 0.000 0.453 783 L N 2.437 123.558 121.223 -0.171 0.000 1.994 783 L HA -0.190 4.152 4.340 0.003 0.000 0.208 783 L C 2.565 179.343 176.870 -0.153 0.000 1.071 783 L CA 1.059 55.817 54.840 -0.138 0.000 0.745 783 L CB -0.279 41.705 42.059 -0.126 0.000 0.892 783 L HN 0.470 nan 8.230 nan 0.000 0.431 784 R N -0.820 119.547 120.500 -0.223 0.000 2.285 784 R HA -0.100 4.242 4.340 0.003 0.000 0.213 784 R C 1.832 177.899 176.300 -0.388 0.000 1.068 784 R CA 1.205 57.191 56.100 -0.191 0.000 1.004 784 R CB -1.328 28.882 30.300 -0.150 0.000 0.873 784 R HN 0.382 nan 8.270 nan 0.000 0.467 785 C N 1.193 120.219 119.300 -0.457 0.000 2.618 785 C HA 0.102 4.564 4.460 0.003 0.000 0.264 785 C C 1.318 176.194 174.990 -0.189 0.000 1.334 785 C CA -0.011 58.635 59.018 -0.620 0.000 1.731 785 C CB -0.677 26.873 27.740 -0.317 0.000 1.852 785 C HN 0.474 nan 8.230 nan 0.000 0.566 786 D N -0.419 119.922 120.400 -0.098 0.000 2.269 786 D HA -0.078 4.564 4.640 0.003 0.000 0.208 786 D C 1.573 177.905 176.300 0.052 0.000 0.963 786 D CA 1.005 54.999 54.000 -0.009 0.000 0.864 786 D CB 0.021 40.813 40.800 -0.013 0.000 0.936 786 D HN 0.470 nan 8.370 nan 0.000 0.505 787 C N -0.419 118.939 119.300 0.096 0.000 2.906 787 C HA 0.175 4.637 4.460 0.003 0.000 0.274 787 C C 0.562 175.705 174.990 0.255 0.000 1.257 787 C CA -0.714 58.394 59.018 0.150 0.000 1.695 787 C CB -1.255 26.565 27.740 0.134 0.000 1.958 787 C HN 0.294 nan 8.230 nan 0.000 0.619 788 Y N 2.589 122.919 120.300 0.050 0.000 2.610 788 Y HA 0.192 4.744 4.550 0.003 0.000 0.332 788 Y C 1.604 177.518 175.900 0.023 0.000 1.201 788 Y CA 0.132 58.258 58.100 0.043 0.000 1.465 788 Y CB 0.811 39.306 38.460 0.058 0.000 1.283 788 Y HN 0.310 nan 8.280 nan 0.000 0.563 789 T N -1.005 113.592 114.554 0.071 0.000 2.849 789 T HA 0.304 4.656 4.350 0.003 0.000 0.276 789 T C 1.388 176.086 174.700 -0.003 0.000 0.971 789 T CA -0.359 61.748 62.100 0.011 0.000 0.949 789 T CB 1.203 70.052 68.868 -0.032 0.000 1.093 789 T HN 0.736 nan 8.240 nan 0.000 0.545 790 G N -0.377 108.411 108.800 -0.021 0.000 2.422 790 G HA2 0.071 4.033 3.960 0.003 0.000 0.218 790 G HA3 0.071 4.033 3.960 0.003 0.000 0.218 790 G C 1.687 176.553 174.900 -0.056 0.000 1.140 790 G CA 0.661 45.745 45.100 -0.027 0.000 0.775 790 G HN 1.025 nan 8.290 nan 0.000 0.545 791 A N 1.228 124.000 122.820 -0.080 0.000 1.930 791 A HA -0.021 4.301 4.320 0.003 0.000 0.217 791 A C 2.056 179.542 177.584 -0.164 0.000 1.175 791 A CA 1.891 53.865 52.037 -0.104 0.000 0.627 791 A CB -0.272 18.672 19.000 -0.093 0.000 0.815 791 A HN 0.306 nan 8.150 nan 0.000 0.443 792 D N 0.156 120.400 120.400 -0.259 0.000 2.144 792 D HA -0.087 4.555 4.640 0.003 0.000 0.200 792 D C 1.964 178.045 176.300 -0.365 0.000 0.978 792 D CA 0.919 54.612 54.000 -0.510 0.000 0.833 792 D CB -0.281 39.857 40.800 -1.104 0.000 0.961 792 D HN 0.436 nan 8.370 nan 0.000 0.470 793 L N 0.807 121.961 121.223 -0.114 0.000 2.046 793 L HA -0.164 4.178 4.340 0.003 0.000 0.208 793 L C 2.679 179.540 176.870 -0.015 0.000 1.077 793 L CA 0.933 55.806 54.840 0.055 0.000 0.747 793 L CB -0.398 41.720 42.059 0.097 0.000 0.896 793 L HN 0.005 nan 8.230 nan 0.000 0.432 794 S N -0.357 115.307 115.700 -0.060 0.000 2.382 794 S HA -0.177 4.294 4.470 0.003 0.000 0.228 794 S C 2.060 176.603 174.600 -0.096 0.000 1.027 794 S CA 1.263 59.420 58.200 -0.072 0.000 0.991 794 S CB -0.072 63.080 63.200 -0.079 0.000 0.823 794 S HN 0.432 nan 8.310 nan 0.000 0.469 795 A N 0.945 123.689 122.820 -0.126 0.000 1.968 795 A HA 0.149 4.471 4.320 0.003 0.000 0.217 795 A C 2.072 179.563 177.584 -0.155 0.000 1.169 795 A CA 1.196 53.149 52.037 -0.140 0.000 0.638 795 A CB -0.706 18.198 19.000 -0.159 0.000 0.812 795 A HN 0.538 nan 8.150 nan 0.000 0.446 796 L N 0.099 121.232 121.223 -0.149 0.000 2.017 796 L HA -0.124 4.218 4.340 0.003 0.000 0.208 796 L C 2.426 179.151 176.870 -0.242 0.000 1.073 796 L CA 1.992 56.727 54.840 -0.175 0.000 0.745 796 L CB -0.563 41.453 42.059 -0.071 0.000 0.894 796 L HN 0.181 nan 8.230 nan 0.000 0.432 797 V N -0.159 119.666 119.914 -0.149 0.000 2.307 797 V HA -0.273 3.849 4.120 0.003 0.000 0.245 797 V C 2.702 178.651 176.094 -0.241 0.000 1.045 797 V CA 2.015 64.194 62.300 -0.203 0.000 1.024 797 V CB -0.845 30.951 31.823 -0.044 0.000 0.651 797 V HN 0.528 nan 8.190 nan 0.000 0.449 798 R N 0.226 120.622 120.500 -0.172 0.000 2.082 798 R HA -0.209 4.132 4.340 0.003 0.000 0.234 798 R C 2.385 178.572 176.300 -0.188 0.000 1.136 798 R CA 1.999 58.005 56.100 -0.157 0.000 0.935 798 R CB -0.342 29.885 30.300 -0.121 0.000 0.842 798 R HN 0.421 nan 8.270 nan 0.000 0.430 799 E N 0.405 120.489 120.200 -0.193 0.000 2.070 799 E HA -0.218 4.133 4.350 0.003 0.000 0.197 799 E C 1.908 178.366 176.600 -0.237 0.000 1.004 799 E CA 1.613 57.902 56.400 -0.185 0.000 0.805 799 E CB -0.485 29.120 29.700 -0.159 0.000 0.744 799 E HN 0.536 nan 8.360 nan 0.000 0.451 800 A N 0.721 123.322 122.820 -0.365 0.000 1.902 800 A HA -0.168 4.153 4.320 0.003 0.000 0.217 800 A C 2.524 179.873 177.584 -0.391 0.000 1.181 800 A CA 1.995 53.758 52.037 -0.456 0.000 0.623 800 A CB -0.566 17.820 19.000 -1.022 0.000 0.818 800 A HN 0.214 nan 8.150 nan 0.000 0.443 801 S N -0.143 115.356 115.700 -0.335 0.000 2.368 801 S HA -0.090 4.382 4.470 0.003 0.000 0.225 801 S C 1.802 176.259 174.600 -0.238 0.000 1.030 801 S CA 1.254 59.300 58.200 -0.255 0.000 0.999 801 S CB -0.330 62.761 63.200 -0.182 0.000 0.844 801 S HN 0.468 nan 8.310 nan 0.000 0.459 802 I N 1.403 121.850 120.570 -0.205 0.000 2.226 802 I HA -0.179 3.993 4.170 0.003 0.000 0.245 802 I C 2.440 178.448 176.117 -0.182 0.000 1.100 802 I CA 0.836 62.039 61.300 -0.162 0.000 1.374 802 I CB -1.618 36.306 38.000 -0.126 0.000 1.057 802 I HN 0.348 nan 8.210 nan 0.000 0.413 803 C N 0.908 120.072 119.300 -0.227 0.000 2.413 803 C HA -0.155 4.307 4.460 0.003 0.000 0.277 803 C C 3.180 177.941 174.990 -0.381 0.000 1.228 803 C CA 1.044 59.925 59.018 -0.229 0.000 1.731 803 C CB -1.265 26.383 27.740 -0.154 0.000 2.042 803 C HN 0.608 nan 8.230 nan 0.000 0.468 804 A N -0.149 122.255 122.820 -0.695 0.000 1.908 804 A HA -0.174 4.147 4.320 0.003 0.000 0.218 804 A C 2.032 179.464 177.584 -0.254 0.000 1.181 804 A CA 1.886 53.533 52.037 -0.649 0.000 0.627 804 A CB -0.610 18.059 19.000 -0.551 0.000 0.818 804 A HN 0.524 nan 8.150 nan 0.000 0.445 805 L N -0.378 120.727 121.223 -0.196 0.000 2.179 805 L HA 0.019 4.361 4.340 0.003 0.000 0.208 805 L C 2.805 179.622 176.870 -0.088 0.000 1.096 805 L CA 2.290 57.061 54.840 -0.115 0.000 0.779 805 L CB -0.939 41.060 42.059 -0.100 0.000 0.922 805 L HN 0.422 nan 8.230 nan 0.000 0.443 806 R N -0.453 119.989 120.500 -0.096 0.000 2.081 806 R HA -0.097 4.245 4.340 0.003 0.000 0.235 806 R C 2.164 178.441 176.300 -0.039 0.000 1.131 806 R CA 2.144 58.207 56.100 -0.062 0.000 0.960 806 R CB -1.946 28.318 30.300 -0.060 0.000 0.856 806 R HN 0.617 nan 8.270 nan 0.000 0.436 807 Q N 0.668 120.447 119.800 -0.036 0.000 2.084 807 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 807 Q C 2.081 178.082 176.000 0.002 0.000 0.978 807 Q CA 2.118 57.923 55.803 0.004 0.000 0.844 807 Q CB -0.624 28.146 28.738 0.052 0.000 0.898 807 Q HN 0.843 nan 8.270 nan 0.000 0.426 808 E N -0.365 119.828 120.200 -0.011 0.000 2.118 808 E HA -0.084 4.268 4.350 0.003 0.000 0.195 808 E C 0.935 177.529 176.600 -0.010 0.000 0.992 808 E CA 0.943 57.337 56.400 -0.008 0.000 0.804 808 E CB -0.212 29.476 29.700 -0.019 0.000 0.741 808 E HN 0.746 nan 8.360 nan 0.000 0.458 822 K N 2.551 122.982 120.400 0.052 0.000 2.340 822 K HA 0.861 5.183 4.320 0.003 0.000 0.244 822 K C -1.507 175.176 176.600 0.139 0.000 0.973 822 K CA -0.995 55.339 56.287 0.079 0.000 0.828 822 K CB 2.616 35.166 32.500 0.082 0.000 1.226 822 K HN 0.364 nan 8.250 nan 0.000 0.437 823 V N 1.807 121.821 119.914 0.167 0.000 2.347 823 V HA 0.186 4.308 4.120 0.003 0.000 0.280 823 V C 0.111 176.414 176.094 0.348 0.000 1.021 823 V CA -0.417 62.059 62.300 0.293 0.000 0.847 823 V CB 1.181 33.083 31.823 0.131 0.000 0.990 823 V HN 0.812 nan 8.190 nan 0.000 0.444 824 S N 2.941 118.858 115.700 0.362 0.000 2.693 824 S HA 0.275 4.746 4.470 0.003 0.000 0.276 824 S C 1.154 175.870 174.600 0.193 0.000 1.192 824 S CA 0.006 58.250 58.200 0.073 0.000 0.994 824 S CB 0.991 64.015 63.200 -0.293 0.000 1.012 824 S HN 0.867 nan 8.310 nan 0.000 0.550 825 H N 1.955 121.077 119.070 0.087 0.000 2.423 825 H HA 0.052 4.609 4.556 0.003 0.000 0.297 825 H C 2.132 177.536 175.328 0.127 0.000 1.075 825 H CA 2.557 58.690 56.048 0.142 0.000 1.342 825 H CB -0.416 29.378 29.762 0.054 0.000 1.395 825 H HN 0.681 nan 8.280 nan 0.000 0.530 826 K N 0.313 120.728 120.400 0.025 0.000 2.063 826 K HA -0.201 4.121 4.320 0.003 0.000 0.208 826 K C 2.057 178.638 176.600 -0.032 0.000 1.048 826 K CA 1.937 58.194 56.287 -0.051 0.000 0.928 826 K CB -1.388 31.037 32.500 -0.126 0.000 0.713 826 K HN 0.786 nan 8.250 nan 0.000 0.442 827 H N -1.665 117.432 119.070 0.046 0.000 2.321 827 H HA 0.061 4.618 4.556 0.003 0.000 0.300 827 H C 2.131 177.407 175.328 -0.087 0.000 1.087 827 H CA 1.379 57.403 56.048 -0.041 0.000 1.319 827 H CB -0.104 29.603 29.762 -0.092 0.000 1.379 827 H HN 0.408 nan 8.280 nan 0.000 0.501 828 F N 0.930 120.906 119.950 0.043 0.000 2.171 828 F HA -0.149 4.379 4.527 0.002 0.000 0.300 828 F C 2.498 178.324 175.800 0.044 0.000 1.090 828 F CA 1.168 59.149 58.000 -0.032 0.000 1.293 828 F CB 0.039 39.013 39.000 -0.043 0.000 1.013 828 F HN 0.099 nan 8.300 nan 0.000 0.486 829 E N 0.440 120.729 120.200 0.148 0.000 2.047 829 E HA -0.161 4.191 4.350 0.003 0.000 0.191 829 E C 2.070 178.772 176.600 0.171 0.000 0.987 829 E CA 1.353 57.835 56.400 0.137 0.000 0.799 829 E CB -0.195 29.489 29.700 -0.027 0.000 0.752 829 E HN 0.209 nan 8.360 nan 0.000 0.449 830 E N -0.108 120.155 120.200 0.106 0.000 2.150 830 E HA -0.074 4.277 4.350 0.003 0.000 0.193 830 E C 1.901 178.542 176.600 0.068 0.000 0.985 830 E CA 0.939 57.389 56.400 0.083 0.000 0.814 830 E CB -0.331 29.411 29.700 0.069 0.000 0.752 830 E HN 0.311 nan 8.360 nan 0.000 0.466 831 A N 0.531 123.369 122.820 0.029 0.000 1.930 831 A HA -0.121 4.200 4.320 0.003 0.000 0.217 831 A C 1.970 179.549 177.584 -0.008 0.000 1.175 831 A CA 0.826 52.826 52.037 -0.062 0.000 0.627 831 A CB -0.733 18.133 19.000 -0.223 0.000 0.815 831 A HN 0.132 nan 8.150 nan 0.000 0.443 832 F N 0.610 120.603 119.950 0.072 0.000 2.171 832 F HA -0.119 4.410 4.527 0.003 0.000 0.300 832 F C 2.815 178.661 175.800 0.076 0.000 1.090 832 F CA 1.926 59.990 58.000 0.107 0.000 1.293 832 F CB -0.260 38.790 39.000 0.084 0.000 1.013 832 F HN 0.309 nan 8.300 nan 0.000 0.486 833 K N 0.140 120.675 120.400 0.224 0.000 2.504 833 K HA -0.013 4.309 4.320 0.003 0.000 0.195 833 K C 1.629 178.277 176.600 0.080 0.000 1.036 833 K CA 1.187 57.552 56.287 0.129 0.000 0.984 833 K CB -0.676 31.881 32.500 0.094 0.000 0.788 833 K HN 0.354 nan 8.250 nan 0.000 0.488 834 K N -0.291 120.145 120.400 0.060 0.000 2.438 834 K HA 0.199 4.520 4.320 0.003 0.000 0.206 834 K C -0.481 176.115 176.600 -0.006 0.000 1.081 834 K CA -0.141 56.155 56.287 0.014 0.000 1.053 834 K CB 1.281 33.773 32.500 -0.013 0.000 0.908 834 K HN 0.097 nan 8.250 nan 0.000 0.556 835 V N 2.681 122.603 119.914 0.014 0.000 2.359 835 V HA 0.027 4.149 4.120 0.003 0.000 0.248 835 V C 0.815 176.890 176.094 -0.031 0.000 1.091 835 V CA 0.603 62.882 62.300 -0.035 0.000 1.103 835 V CB 0.049 31.844 31.823 -0.046 0.000 1.176 835 V HN 0.284 nan 8.190 nan 0.000 0.488 836 R N 3.248 123.720 120.500 -0.047 0.000 2.935 836 R HA 0.490 4.832 4.340 0.003 0.000 0.354 836 R C 0.601 176.865 176.300 -0.059 0.000 1.206 836 R CA 0.444 56.521 56.100 -0.039 0.000 1.082 836 R CB 0.435 30.721 30.300 -0.025 0.000 1.431 836 R HN 0.623 nan 8.270 nan 0.000 0.582 837 S N -0.213 115.432 115.700 -0.092 0.000 2.562 837 S HA 0.080 4.552 4.470 0.003 0.000 0.281 837 S C 1.109 175.663 174.600 -0.077 0.000 1.333 837 S CA 0.246 58.384 58.200 -0.103 0.000 1.052 837 S CB 0.777 63.881 63.200 -0.161 0.000 0.884 837 S HN 0.549 nan 8.310 nan 0.000 0.506 838 S N 2.563 118.225 115.700 -0.062 0.000 2.584 838 S HA 0.101 4.573 4.470 0.003 0.000 0.240 838 S C 0.875 175.450 174.600 -0.042 0.000 0.975 838 S CA 1.038 59.212 58.200 -0.043 0.000 0.949 838 S CB -1.135 62.044 63.200 -0.035 0.000 0.761 838 S HN 0.820 nan 8.310 nan 0.000 0.536 839 I N 0.000 120.534 120.570 -0.061 0.000 2.984 839 I HA 0.000 4.172 4.170 0.003 0.000 0.288 839 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 839 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 839 I HN 0.000 nan 8.210 nan 0.000 0.494