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 1s7m_1_F DATA FIRST_RESID 549 DATA SEQUENCE AKTEINKDGL TITPANGAGA NNANTISVTK DGISAGGQSV KNVVSGLKKF DATA SEQUENCE GDANFDPLTS SADNLTKQND DAYKGLTNLD EKGTDKQTPV VADNTAATVG DATA SEQUENCE DLRGLGWVIS ADKTTGGSTE YHDQVRNANE VKFKSGNGIN VSGKTVNGRR DATA SEQUENCE EITFELA 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 549 A HA 0.000 nan 4.320 nan 0.000 0.244 549 A C 0.000 177.585 177.584 0.001 0.000 1.274 549 A CA 0.000 52.038 52.037 0.001 0.000 0.836 549 A CB 0.000 19.001 19.000 0.001 0.000 0.831 550 K N 1.385 121.785 120.400 0.001 0.000 2.292 550 K HA 0.500 4.820 4.320 0.000 0.000 0.270 550 K C -0.478 176.123 176.600 0.001 0.000 1.062 550 K CA -0.065 56.223 56.287 0.001 0.000 0.916 550 K CB 1.290 33.791 32.500 0.001 0.000 1.166 550 K HN 0.464 nan 8.250 nan 0.000 0.458 551 T N 2.646 117.201 114.554 0.001 0.000 2.744 551 T HA 0.220 4.570 4.350 0.000 0.000 0.291 551 T C -0.558 174.142 174.700 0.001 0.000 0.957 551 T CA -0.511 61.589 62.100 0.001 0.000 1.002 551 T CB 0.879 69.748 68.868 0.001 0.000 0.919 551 T HN 0.434 nan 8.240 nan 0.000 0.468 552 E N 2.934 123.134 120.200 0.001 0.000 2.293 552 E HA 0.607 4.958 4.350 0.000 0.000 0.270 552 E C -1.456 175.144 176.600 0.001 0.000 0.879 552 E CA -0.673 55.727 56.400 0.001 0.000 0.756 552 E CB 1.144 30.844 29.700 0.001 0.000 1.208 552 E HN 0.538 nan 8.360 nan 0.000 0.428 553 I N 4.336 124.906 120.570 0.001 0.000 2.466 553 I HA 0.490 4.661 4.170 0.000 0.000 0.289 553 I C -0.525 175.592 176.117 0.000 0.000 1.026 553 I CA -0.810 60.490 61.300 0.000 0.000 1.078 553 I CB 1.454 39.454 38.000 0.000 0.000 1.249 553 I HN 0.617 nan 8.210 nan 0.000 0.429 554 N N 4.473 123.174 118.700 0.000 0.000 3.479 554 N HA 0.303 5.043 4.740 0.000 0.000 0.336 554 N C 0.235 175.745 175.510 0.000 0.000 1.623 554 N CA -1.043 52.007 53.050 0.000 0.000 0.759 554 N CB 0.345 38.833 38.487 0.000 0.000 2.016 554 N HN 0.442 nan 8.380 nan 0.000 0.637 555 K N -1.459 118.941 120.400 0.000 0.000 2.360 555 K HA -0.045 4.276 4.320 0.000 0.000 0.201 555 K C -0.245 176.355 176.600 0.000 0.000 1.046 555 K CA 1.500 57.787 56.287 0.000 0.000 0.945 555 K CB -0.218 32.282 32.500 0.000 0.000 0.750 555 K HN 0.365 nan 8.250 nan 0.000 0.464 556 D N 0.583 120.983 120.400 0.000 0.000 2.333 556 D HA 0.124 4.764 4.640 0.000 0.000 0.208 556 D C 1.012 177.312 176.300 0.001 0.000 0.984 556 D CA 1.110 55.111 54.000 0.001 0.000 0.873 556 D CB 0.910 41.711 40.800 0.001 0.000 0.935 556 D HN 0.506 nan 8.370 nan 0.000 0.521 557 G N 0.227 109.027 108.800 0.001 0.000 2.297 557 G HA2 -0.069 3.892 3.960 0.000 0.000 0.209 557 G HA3 -0.069 3.892 3.960 0.000 0.000 0.209 557 G C -1.597 173.303 174.900 0.001 0.000 1.267 557 G CA -0.507 44.594 45.100 0.001 0.000 1.127 557 G HN 0.174 nan 8.290 nan 0.000 0.498 558 L N 0.844 122.067 121.223 0.001 0.000 2.312 558 L HA 0.843 5.184 4.340 0.000 0.000 0.281 558 L C 0.093 176.964 176.870 0.001 0.000 1.070 558 L CA 0.136 54.977 54.840 0.001 0.000 0.805 558 L CB 1.670 43.729 42.059 0.001 0.000 1.174 558 L HN 0.808 nan 8.230 nan 0.000 0.434 559 T N 6.473 121.027 114.554 0.001 0.000 2.921 559 T HA 0.615 4.965 4.350 0.000 0.000 0.297 559 T C -0.699 174.002 174.700 0.001 0.000 1.013 559 T CA -0.186 61.915 62.100 0.001 0.000 0.990 559 T CB 0.970 69.839 68.868 0.001 0.000 1.023 559 T HN 0.457 nan 8.240 nan 0.000 0.447 560 I N 3.558 124.129 120.570 0.001 0.000 2.468 560 I HA 0.358 4.529 4.170 0.000 0.000 0.284 560 I C 0.141 176.258 176.117 0.001 0.000 1.038 560 I CA -0.825 60.475 61.300 0.001 0.000 1.083 560 I CB 1.952 39.953 38.000 0.001 0.000 1.223 560 I HN 0.630 nan 8.210 nan 0.000 0.443 561 T N 3.236 117.791 114.554 0.001 0.000 2.797 561 T HA 0.596 4.946 4.350 0.000 0.000 0.279 561 T C -2.726 171.975 174.700 0.001 0.000 0.991 561 T CA -2.318 59.783 62.100 0.001 0.000 0.979 561 T CB 1.655 70.523 68.868 0.001 0.000 0.943 561 T HN 0.118 nan 8.240 nan 0.000 0.444 562 P HA 0.357 nan 4.420 nan 0.000 0.275 562 P C 0.763 178.064 177.300 0.001 0.000 1.228 562 P CA -0.579 62.521 63.100 0.001 0.000 0.786 562 P CB 0.523 32.224 31.700 0.002 0.000 0.927 563 A N 2.502 125.323 122.820 0.001 0.000 1.933 563 A HA -0.260 4.060 4.320 0.000 0.000 0.218 563 A C 2.262 179.846 177.584 0.001 0.000 1.175 563 A CA 2.405 54.443 52.037 0.001 0.000 0.628 563 A CB -2.209 16.792 19.000 0.001 0.000 0.814 563 A HN 0.636 nan 8.150 nan 0.000 0.444 564 N N -1.128 117.573 118.700 0.001 0.000 2.060 564 N HA 0.194 4.934 4.740 0.000 0.000 0.195 564 N C 1.619 177.130 175.510 0.001 0.000 1.028 564 N CA 3.076 56.127 53.050 0.001 0.000 0.861 564 N CB -0.580 37.907 38.487 0.001 0.000 1.029 564 N HN 1.292 nan 8.380 nan 0.000 0.428 565 G N -4.125 104.675 108.800 0.001 0.000 2.570 565 G HA2 0.601 4.561 3.960 0.000 0.000 0.072 565 G HA3 0.601 4.561 3.960 0.000 0.000 0.072 565 G C 0.107 175.008 174.900 0.001 0.000 1.030 565 G CA 1.036 46.136 45.100 0.001 0.000 1.277 565 G HN 1.504 nan 8.290 nan 0.000 0.559 566 A N -0.931 121.889 122.820 0.002 0.000 2.584 566 A HA 0.688 5.008 4.320 0.000 0.000 0.220 566 A C 1.218 178.803 177.584 0.002 0.000 1.182 566 A CA 1.554 53.592 52.037 0.002 0.000 1.043 566 A CB -0.234 18.767 19.000 0.002 0.000 1.164 566 A HN 2.660 nan 8.150 nan 0.000 0.506 567 G N -0.703 108.098 108.800 0.002 0.000 2.785 567 G HA2 0.279 4.239 3.960 0.000 0.000 0.685 567 G HA3 0.279 4.239 3.960 0.000 0.000 0.685 567 G C 0.942 175.843 174.900 0.002 0.000 1.480 567 G CA 0.264 45.365 45.100 0.002 0.000 0.915 567 G HN 1.777 nan 8.290 nan 0.000 0.576 568 A N 1.393 124.215 122.820 0.002 0.000 2.021 568 A HA 0.212 4.532 4.320 0.000 0.000 0.206 568 A C 2.486 180.071 177.584 0.002 0.000 1.210 568 A CA 3.166 55.204 52.037 0.002 0.000 0.733 568 A CB -1.196 17.805 19.000 0.002 0.000 0.839 568 A HN 2.732 nan 8.150 nan 0.000 0.495 569 N N -0.029 118.673 118.700 0.002 0.000 2.926 569 N HA 0.382 5.122 4.740 0.000 0.000 0.284 569 N C 0.665 176.176 175.510 0.002 0.000 1.303 569 N CA 1.823 54.875 53.050 0.002 0.000 1.062 569 N CB -1.955 36.534 38.487 0.003 0.000 1.389 569 N HN 1.884 nan 8.380 nan 0.000 0.538 570 N N -2.006 116.696 118.700 0.002 0.000 2.708 570 N HA -0.106 4.634 4.740 0.000 0.000 0.249 570 N C 1.363 176.874 175.510 0.002 0.000 1.097 570 N CA 1.629 54.680 53.050 0.002 0.000 0.710 570 N CB -1.992 36.496 38.487 0.002 0.000 1.032 570 N HN 1.684 nan 8.380 nan 0.000 0.551 571 A N -1.033 121.788 122.820 0.002 0.000 2.119 571 A HA 0.118 4.438 4.320 0.000 0.000 0.216 571 A C 1.896 179.481 177.584 0.003 0.000 1.152 571 A CA 1.641 53.680 52.037 0.003 0.000 0.708 571 A CB 0.081 19.083 19.000 0.003 0.000 0.805 571 A HN 0.669 nan 8.150 nan 0.000 0.460 572 N N 0.080 118.781 118.700 0.002 0.000 2.336 572 N HA 0.013 4.754 4.740 0.000 0.000 0.189 572 N C 0.511 176.022 175.510 0.002 0.000 1.113 572 N CA 0.957 54.008 53.050 0.002 0.000 0.858 572 N CB 0.087 38.575 38.487 0.002 0.000 0.970 572 N HN 0.555 nan 8.380 nan 0.000 0.471 573 T N -0.952 113.603 114.554 0.002 0.000 2.806 573 T HA 0.551 4.901 4.350 0.000 0.000 0.290 573 T C 0.238 174.940 174.700 0.002 0.000 0.966 573 T CA -0.620 61.481 62.100 0.002 0.000 1.060 573 T CB 0.738 69.607 68.868 0.002 0.000 0.927 573 T HN -0.075 nan 8.240 nan 0.000 0.485 574 I N 3.866 124.437 120.570 0.002 0.000 2.385 574 I HA 0.534 4.704 4.170 0.000 0.000 0.294 574 I C 0.435 176.553 176.117 0.002 0.000 0.988 574 I CA -0.210 61.091 61.300 0.002 0.000 1.265 574 I CB 1.613 39.614 38.000 0.002 0.000 1.388 574 I HN 1.005 nan 8.210 nan 0.000 0.480 575 S N 4.331 120.032 115.700 0.002 0.000 2.567 575 S HA 0.724 5.195 4.470 0.000 0.000 0.270 575 S C -1.262 173.339 174.600 0.001 0.000 1.152 575 S CA -0.838 57.362 58.200 0.001 0.000 0.835 575 S CB 1.941 65.142 63.200 0.001 0.000 1.115 575 S HN 0.233 nan 8.310 nan 0.000 0.459 576 V N 2.191 122.106 119.914 0.001 0.000 2.419 576 V HA 0.791 4.911 4.120 0.000 0.000 0.287 576 V C 0.140 176.234 176.094 0.001 0.000 1.017 576 V CA 0.286 62.586 62.300 0.001 0.000 0.844 576 V CB 0.764 32.588 31.823 0.001 0.000 1.011 576 V HN 1.337 nan 8.190 nan 0.000 0.429 577 T N 0.951 115.506 114.554 0.001 0.000 2.654 577 T HA 0.413 4.763 4.350 0.000 0.000 0.289 577 T C 0.852 175.553 174.700 0.001 0.000 1.062 577 T CA -0.204 61.897 62.100 0.001 0.000 1.041 577 T CB 1.792 70.660 68.868 0.001 0.000 1.417 577 T HN 0.544 nan 8.240 nan 0.000 0.510 578 K N -0.042 120.358 120.400 0.001 0.000 2.362 578 K HA -0.021 4.299 4.320 0.000 0.000 0.200 578 K C 0.750 177.351 176.600 0.001 0.000 1.046 578 K CA 1.396 57.683 56.287 0.001 0.000 0.952 578 K CB -0.266 32.234 32.500 0.001 0.000 0.753 578 K HN 0.419 nan 8.250 nan 0.000 0.466 579 D N 0.909 121.309 120.400 0.001 0.000 2.355 579 D HA 0.095 4.735 4.640 0.000 0.000 0.218 579 D C 0.993 177.294 176.300 0.002 0.000 1.004 579 D CA 1.075 55.075 54.000 0.001 0.000 0.880 579 D CB 0.788 41.589 40.800 0.001 0.000 0.911 579 D HN 0.519 nan 8.370 nan 0.000 0.528 580 G N 0.394 109.195 108.800 0.001 0.000 2.341 580 G HA2 -0.104 3.856 3.960 0.000 0.000 0.196 580 G HA3 -0.104 3.856 3.960 0.000 0.000 0.196 580 G C -1.065 173.836 174.900 0.002 0.000 1.231 580 G CA -0.724 44.377 45.100 0.002 0.000 1.155 580 G HN 0.125 nan 8.290 nan 0.000 0.529 581 I N 0.580 121.151 120.570 0.002 0.000 2.608 581 I HA 0.639 4.810 4.170 0.000 0.000 0.295 581 I C -0.037 176.082 176.117 0.002 0.000 1.049 581 I CA -0.836 60.465 61.300 0.002 0.000 1.063 581 I CB 2.253 40.255 38.000 0.002 0.000 1.248 581 I HN 0.607 nan 8.210 nan 0.000 0.424 582 S N 3.363 119.064 115.700 0.002 0.000 2.561 582 S HA 0.659 5.129 4.470 0.000 0.000 0.303 582 S C 0.255 174.856 174.600 0.002 0.000 1.110 582 S CA -0.363 57.838 58.200 0.002 0.000 1.034 582 S CB 1.656 64.857 63.200 0.002 0.000 1.010 582 S HN 0.723 nan 8.310 nan 0.000 0.482 583 A N 3.168 125.989 122.820 0.003 0.000 2.307 583 A HA 0.526 4.846 4.320 0.000 0.000 0.218 583 A C 1.506 179.092 177.584 0.003 0.000 1.228 583 A CA 0.280 52.319 52.037 0.003 0.000 0.857 583 A CB -1.043 17.959 19.000 0.003 0.000 0.897 583 A HN 2.015 nan 8.150 nan 0.000 0.495 584 G N -1.087 107.715 108.800 0.003 0.000 2.321 584 G HA2 0.098 4.058 3.960 0.000 0.000 0.287 584 G HA3 0.098 4.058 3.960 0.000 0.000 0.287 584 G C 1.403 176.305 174.900 0.003 0.000 1.018 584 G CA 0.877 45.978 45.100 0.003 0.000 0.855 584 G HN 2.089 nan 8.290 nan 0.000 0.507 585 G N -2.486 106.316 108.800 0.003 0.000 2.143 585 G HA2 -0.153 3.807 3.960 0.000 0.000 0.249 585 G HA3 -0.153 3.807 3.960 0.000 0.000 0.249 585 G C 0.320 175.222 174.900 0.003 0.000 0.981 585 G CA 1.169 46.271 45.100 0.003 0.000 0.665 585 G HN 1.054 nan 8.290 nan 0.000 0.528 586 Q N -0.080 119.722 119.800 0.003 0.000 2.576 586 Q HA 0.786 5.126 4.340 0.000 0.000 0.249 586 Q C 0.602 176.604 176.000 0.003 0.000 1.041 586 Q CA 0.055 55.860 55.803 0.003 0.000 0.928 586 Q CB 1.380 30.120 28.738 0.003 0.000 1.302 586 Q HN 0.780 nan 8.270 nan 0.000 0.504 587 S N -1.359 114.343 115.700 0.003 0.000 2.704 587 S HA 0.688 5.158 4.470 0.000 0.000 0.305 587 S C -0.361 174.241 174.600 0.003 0.000 1.107 587 S CA -0.764 57.438 58.200 0.004 0.000 0.993 587 S CB 1.170 64.373 63.200 0.004 0.000 1.110 587 S HN 0.244 nan 8.310 nan 0.000 0.534 588 V N 2.086 122.002 119.914 0.003 0.000 2.311 588 V HA 0.406 4.527 4.120 0.000 0.000 0.275 588 V C 0.135 176.231 176.094 0.003 0.000 1.022 588 V CA -0.475 61.827 62.300 0.003 0.000 0.830 588 V CB 0.433 32.258 31.823 0.003 0.000 1.012 588 V HN 0.798 nan 8.190 nan 0.000 0.452 589 K N 2.908 123.310 120.400 0.002 0.000 2.210 589 K HA 0.470 4.790 4.320 0.000 0.000 0.236 589 K C 0.327 176.928 176.600 0.002 0.000 1.016 589 K CA -0.879 55.409 56.287 0.002 0.000 0.913 589 K CB 0.526 33.027 32.500 0.002 0.000 1.141 589 K HN 0.612 nan 8.250 nan 0.000 0.462 590 N N -0.295 118.406 118.700 0.002 0.000 2.714 590 N HA -0.155 4.585 4.740 0.000 0.000 0.252 590 N C -0.972 174.539 175.510 0.001 0.000 1.014 590 N CA 0.618 53.669 53.050 0.001 0.000 0.735 590 N CB -1.598 36.889 38.487 0.001 0.000 0.924 590 N HN 0.216 nan 8.380 nan 0.000 0.540 591 V N -1.373 118.541 119.914 0.001 0.000 2.881 591 V HA 0.802 4.922 4.120 0.000 0.000 0.316 591 V C 0.722 176.816 176.094 0.000 0.000 1.070 591 V CA -0.887 61.413 62.300 0.001 0.000 0.976 591 V CB 2.729 34.553 31.823 0.001 0.000 1.038 591 V HN -0.050 nan 8.190 nan 0.000 0.446 592 V N 1.325 121.238 119.914 -0.001 0.000 3.012 592 V HA 0.389 4.509 4.120 0.000 0.000 0.307 592 V C 0.675 176.767 176.094 -0.003 0.000 1.166 592 V CA 0.422 62.721 62.300 -0.002 0.000 0.974 592 V CB 2.741 34.563 31.823 -0.002 0.000 1.040 592 V HN 1.075 nan 8.190 nan 0.000 0.428 593 S N 1.629 117.327 115.700 -0.004 0.000 2.483 593 S HA 0.308 4.779 4.470 0.000 0.000 0.221 593 S C 1.331 175.926 174.600 -0.008 0.000 1.030 593 S CA 0.872 59.069 58.200 -0.005 0.000 0.925 593 S CB 0.794 63.992 63.200 -0.005 0.000 0.795 593 S HN 2.359 nan 8.310 nan 0.000 0.511 594 G N 0.946 109.740 108.800 -0.010 0.000 2.159 594 G HA2 -0.172 3.788 3.960 0.000 0.000 0.227 594 G HA3 -0.172 3.788 3.960 0.000 0.000 0.227 594 G C -0.119 174.769 174.900 -0.019 0.000 0.986 594 G CA 0.002 45.094 45.100 -0.013 0.000 0.651 594 G HN 0.493 nan 8.290 nan 0.000 0.523 595 L N 0.644 121.854 121.223 -0.022 0.000 2.380 595 L HA 0.480 4.820 4.340 0.000 0.000 0.273 595 L C 0.855 177.701 176.870 -0.041 0.000 1.138 595 L CA -0.149 54.670 54.840 -0.036 0.000 0.832 595 L CB 0.895 42.934 42.059 -0.033 0.000 1.124 595 L HN 0.094 nan 8.230 nan 0.000 0.454 596 K N 2.645 123.006 120.400 -0.064 0.000 2.211 596 K HA 0.530 4.850 4.320 0.000 0.000 0.237 596 K C -0.904 175.623 176.600 -0.122 0.000 1.002 596 K CA -0.993 55.257 56.287 -0.062 0.000 0.885 596 K CB 1.637 34.118 32.500 -0.032 0.000 1.136 596 K HN 0.387 nan 8.250 nan 0.000 0.448 597 K N 0.912 121.260 120.400 -0.086 0.000 2.118 597 K HA 0.292 4.612 4.320 0.000 0.000 0.254 597 K C -0.565 175.975 176.600 -0.100 0.000 0.961 597 K CA -0.648 55.589 56.287 -0.085 0.000 0.876 597 K CB 0.706 33.205 32.500 -0.000 0.000 1.077 597 K HN 0.299 nan 8.250 nan 0.000 0.440 598 F N 0.731 120.688 119.950 0.012 0.000 2.578 598 F HA 0.076 4.603 4.527 0.001 0.000 0.376 598 F C 1.635 177.404 175.800 -0.053 0.000 1.085 598 F CA 1.692 59.669 58.000 -0.039 0.000 1.260 598 F CB 0.662 39.660 39.000 -0.004 0.000 1.095 598 F HN 0.930 nan 8.300 nan 0.000 0.573 599 G N 1.675 110.526 108.800 0.084 0.000 2.213 599 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 599 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 599 G C -0.192 174.719 174.900 0.019 0.000 0.992 599 G CA -0.397 44.717 45.100 0.024 0.000 0.632 599 G HN 0.554 nan 8.290 nan 0.000 0.511 600 D N 0.607 121.025 120.400 0.030 0.000 2.472 600 D HA 0.518 5.158 4.640 0.000 0.000 0.237 600 D C 1.656 178.002 176.300 0.077 0.000 1.141 600 D CA 0.710 54.738 54.000 0.047 0.000 0.875 600 D CB 0.984 41.811 40.800 0.046 0.000 1.192 600 D HN 0.469 nan 8.370 nan 0.000 0.450 601 A N 3.718 126.576 122.820 0.064 0.000 1.859 601 A HA -0.226 4.095 4.320 0.000 0.000 0.217 601 A C 1.311 178.956 177.584 0.101 0.000 1.198 601 A CA 1.169 53.248 52.037 0.071 0.000 0.629 601 A CB -0.392 18.635 19.000 0.046 0.000 0.830 601 A HN 0.597 nan 8.150 nan 0.000 0.446 602 N N -0.272 118.480 118.700 0.087 0.000 2.747 602 N HA 0.057 4.797 4.740 0.000 0.000 0.252 602 N C -0.648 174.927 175.510 0.109 0.000 1.352 602 N CA 0.218 53.313 53.050 0.075 0.000 0.960 602 N CB -0.613 37.897 38.487 0.038 0.000 1.303 602 N HN 0.491 nan 8.380 nan 0.000 0.518 603 F N 0.921 120.872 119.950 0.001 0.000 2.404 603 F HA 0.192 4.719 4.527 0.000 0.000 0.339 603 F C 0.155 175.959 175.800 0.006 0.000 1.105 603 F CA -1.130 56.872 58.000 0.003 0.000 1.087 603 F CB 1.053 40.064 39.000 0.017 0.000 1.143 603 F HN -0.104 nan 8.300 nan 0.000 0.491 604 D N 7.409 127.430 120.400 -0.632 0.000 2.454 604 D HA 0.376 5.016 4.640 0.000 0.000 0.225 604 D C -2.113 173.946 176.300 -0.401 0.000 1.081 604 D CA -2.402 51.378 54.000 -0.367 0.000 0.864 604 D CB 1.703 42.334 40.800 -0.282 0.000 1.040 604 D HN 0.182 nan 8.370 nan 0.000 0.517 605 P HA -0.095 nan 4.420 nan 0.000 0.218 605 P C 1.438 178.761 177.300 0.039 0.000 1.148 605 P CA 0.807 64.002 63.100 0.157 0.000 0.822 605 P CB 0.250 32.057 31.700 0.179 0.000 0.784 606 L N -1.706 119.509 121.223 -0.014 0.000 2.083 606 L HA -0.132 4.208 4.340 0.000 0.000 0.209 606 L C 2.382 179.228 176.870 -0.041 0.000 1.083 606 L CA 1.837 56.665 54.840 -0.020 0.000 0.752 606 L CB -1.333 40.711 42.059 -0.026 0.000 0.899 606 L HN 0.060 nan 8.230 nan 0.000 0.433 607 T N -1.994 112.504 114.554 -0.093 0.000 3.107 607 T HA 0.036 4.386 4.350 0.000 0.000 0.249 607 T C 0.906 175.551 174.700 -0.091 0.000 1.096 607 T CA -0.051 61.990 62.100 -0.098 0.000 1.012 607 T CB 0.028 68.815 68.868 -0.135 0.000 0.977 607 T HN 0.170 nan 8.240 nan 0.000 0.527 608 S N 1.469 117.123 115.700 -0.077 0.000 2.584 608 S HA 0.510 4.980 4.470 0.000 0.000 0.273 608 S C 0.445 175.089 174.600 0.074 0.000 1.311 608 S CA -0.504 57.713 58.200 0.029 0.000 1.034 608 S CB 0.791 64.130 63.200 0.231 0.000 0.939 608 S HN 0.629 nan 8.310 nan 0.000 0.513 609 S N 3.497 119.253 115.700 0.093 0.000 2.632 609 S HA 0.583 5.054 4.470 0.000 0.000 0.267 609 S C 1.459 176.101 174.600 0.071 0.000 1.276 609 S CA -0.305 57.934 58.200 0.065 0.000 0.998 609 S CB 0.867 64.101 63.200 0.058 0.000 0.953 609 S HN 1.071 nan 8.310 nan 0.000 0.547 610 A N 1.206 124.048 122.820 0.037 0.000 1.859 610 A HA -0.165 4.155 4.320 0.000 0.000 0.217 610 A C 1.819 179.401 177.584 -0.004 0.000 1.198 610 A CA 2.301 54.348 52.037 0.017 0.000 0.629 610 A CB -1.742 17.259 19.000 0.002 0.000 0.830 610 A HN 1.045 nan 8.150 nan 0.000 0.446 611 D N -0.889 119.506 120.400 -0.009 0.000 2.123 611 D HA -0.186 4.454 4.640 0.000 0.000 0.196 611 D C 1.896 178.163 176.300 -0.056 0.000 0.992 611 D CA 1.573 55.544 54.000 -0.048 0.000 0.833 611 D CB -0.244 40.541 40.800 -0.026 0.000 0.954 611 D HN 0.563 nan 8.370 nan 0.000 0.455 612 N N -0.668 118.066 118.700 0.057 0.000 2.309 612 N HA -0.124 4.616 4.740 0.000 0.000 0.182 612 N C 1.751 177.337 175.510 0.127 0.000 1.018 612 N CA 0.257 53.410 53.050 0.172 0.000 0.876 612 N CB 0.034 38.699 38.487 0.297 0.000 0.972 612 N HN 0.204 nan 8.380 nan 0.000 0.434 613 L N 0.916 122.192 121.223 0.089 0.000 2.131 613 L HA 0.010 4.351 4.340 0.000 0.000 0.206 613 L C 2.094 178.889 176.870 -0.125 0.000 1.087 613 L CA 1.572 56.431 54.840 0.031 0.000 0.767 613 L CB -0.915 41.208 42.059 0.107 0.000 0.917 613 L HN -0.010 nan 8.230 nan 0.000 0.441 614 T N -0.180 114.284 114.554 -0.149 0.000 2.708 614 T HA -0.191 4.159 4.350 0.000 0.000 0.266 614 T C 1.863 176.335 174.700 -0.379 0.000 1.037 614 T CA 1.824 63.793 62.100 -0.218 0.000 1.146 614 T CB -0.166 68.577 68.868 -0.209 0.000 0.865 614 T HN 0.333 nan 8.240 nan 0.000 0.435 615 K N 0.735 120.789 120.400 -0.578 0.000 2.057 615 K HA -0.146 4.174 4.320 0.000 0.000 0.207 615 K C 2.557 178.779 176.600 -0.630 0.000 1.049 615 K CA 1.289 56.966 56.287 -1.016 0.000 0.931 615 K CB -0.203 31.333 32.500 -1.606 0.000 0.714 615 K HN 0.177 nan 8.250 nan 0.000 0.440 616 Q N 1.589 121.169 119.800 -0.367 0.000 2.112 616 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 616 Q C 1.327 177.183 176.000 -0.241 0.000 0.987 616 Q CA 1.788 57.431 55.803 -0.267 0.000 0.858 616 Q CB -0.106 28.129 28.738 -0.839 0.000 0.905 616 Q HN 0.234 nan 8.270 nan 0.000 0.420 617 N N 0.469 119.031 118.700 -0.230 0.000 2.422 617 N HA -0.031 4.709 4.740 0.000 0.000 0.181 617 N C -0.573 174.868 175.510 -0.116 0.000 1.080 617 N CA 0.477 53.440 53.050 -0.144 0.000 0.893 617 N CB 0.029 38.450 38.487 -0.111 0.000 0.973 617 N HN 0.270 nan 8.380 nan 0.000 0.456 618 D N 1.467 121.775 120.400 -0.153 0.000 2.313 618 D HA -0.013 4.627 4.640 0.000 0.000 0.239 618 D C 0.598 176.874 176.300 -0.039 0.000 1.142 618 D CA -0.332 53.609 54.000 -0.097 0.000 0.847 618 D CB 0.908 41.641 40.800 -0.111 0.000 1.082 618 D HN 0.142 nan 8.370 nan 0.000 0.480 619 D N 2.938 123.315 120.400 -0.039 0.000 2.378 619 D HA -0.119 4.522 4.640 0.000 0.000 0.227 619 D C 1.190 177.454 176.300 -0.060 0.000 1.012 619 D CA 0.171 54.159 54.000 -0.020 0.000 0.905 619 D CB 0.134 40.934 40.800 0.001 0.000 0.895 619 D HN 0.324 nan 8.370 nan 0.000 0.532 620 A N -0.161 122.558 122.820 -0.168 0.000 2.014 620 A HA -0.108 4.212 4.320 0.000 0.000 0.218 620 A C 1.235 178.616 177.584 -0.339 0.000 1.163 620 A CA 0.629 52.403 52.037 -0.438 0.000 0.652 620 A CB -0.700 17.847 19.000 -0.754 0.000 0.808 620 A HN 0.285 nan 8.150 nan 0.000 0.449 621 Y N -0.360 119.797 120.300 -0.238 0.000 2.457 621 Y HA 0.231 4.781 4.550 0.000 0.000 0.263 621 Y C 0.875 176.746 175.900 -0.048 0.000 1.164 621 Y CA -0.286 57.694 58.100 -0.200 0.000 1.274 621 Y CB -0.107 38.089 38.460 -0.440 0.000 1.097 621 Y HN 0.177 nan 8.280 nan 0.000 0.523 622 K N 0.395 120.834 120.400 0.065 0.000 2.484 622 K HA 0.238 4.558 4.320 0.000 0.000 0.280 622 K C 1.294 177.940 176.600 0.075 0.000 1.013 622 K CA 1.316 57.652 56.287 0.081 0.000 1.029 622 K CB -0.066 32.455 32.500 0.036 0.000 0.902 622 K HN 0.477 nan 8.250 nan 0.000 0.481 623 G N 3.225 112.086 108.800 0.101 0.000 2.268 623 G HA2 -0.267 3.693 3.960 0.000 0.000 0.240 623 G HA3 -0.267 3.693 3.960 0.000 0.000 0.240 623 G C 0.054 175.010 174.900 0.093 0.000 1.010 623 G CA 0.117 45.258 45.100 0.069 0.000 0.618 623 G HN 0.520 nan 8.290 nan 0.000 0.516 624 L N 2.251 123.576 121.223 0.170 0.000 2.426 624 L HA 0.378 4.718 4.340 0.000 0.000 0.271 624 L C 1.053 178.048 176.870 0.208 0.000 1.169 624 L CA -0.311 54.656 54.840 0.211 0.000 0.836 624 L CB 0.738 42.969 42.059 0.287 0.000 1.112 624 L HN 0.127 nan 8.230 nan 0.000 0.465 625 T N 2.040 116.654 114.554 0.101 0.000 2.928 625 T HA -0.033 4.317 4.350 0.000 0.000 0.305 625 T C 0.353 174.954 174.700 -0.164 0.000 1.035 625 T CA -0.085 62.002 62.100 -0.022 0.000 1.145 625 T CB 0.037 68.911 68.868 0.010 0.000 0.963 625 T HN 0.412 nan 8.240 nan 0.000 0.545 626 N N 3.221 121.639 118.700 -0.470 0.000 2.527 626 N HA 0.178 4.918 4.740 0.000 0.000 0.236 626 N C 0.490 175.839 175.510 -0.269 0.000 0.999 626 N CA -0.485 52.076 53.050 -0.814 0.000 0.935 626 N CB 0.258 38.035 38.487 -1.183 0.000 1.132 626 N HN 0.533 nan 8.380 nan 0.000 0.511 627 L N 1.262 122.436 121.223 -0.082 0.000 2.591 627 L HA 0.227 4.567 4.340 0.000 0.000 0.228 627 L C 0.162 177.040 176.870 0.013 0.000 1.133 627 L CA 0.365 55.199 54.840 -0.011 0.000 0.880 627 L CB 0.191 42.273 42.059 0.039 0.000 1.033 627 L HN 0.334 nan 8.230 nan 0.000 0.450 628 D N 0.114 120.532 120.400 0.029 0.000 2.538 628 D HA 0.041 4.681 4.640 0.000 0.000 0.231 628 D C 0.378 176.713 176.300 0.059 0.000 1.229 628 D CA 0.036 54.074 54.000 0.063 0.000 0.828 628 D CB 0.534 41.404 40.800 0.117 0.000 1.035 628 D HN 0.284 nan 8.370 nan 0.000 0.495 629 E N 1.722 121.935 120.200 0.022 0.000 2.414 629 E HA -0.014 4.336 4.350 0.000 0.000 0.263 629 E C -0.166 176.428 176.600 -0.010 0.000 1.000 629 E CA 0.127 56.543 56.400 0.026 0.000 0.914 629 E CB 0.555 30.251 29.700 -0.007 0.000 0.948 629 E HN -0.234 nan 8.360 nan 0.000 0.444 630 K N 2.277 122.655 120.400 -0.037 0.000 2.221 630 K HA 0.472 4.792 4.320 0.000 0.000 0.243 630 K C 0.047 176.594 176.600 -0.089 0.000 0.968 630 K CA -0.731 55.528 56.287 -0.048 0.000 0.846 630 K CB 1.901 34.383 32.500 -0.030 0.000 1.141 630 K HN 0.656 nan 8.250 nan 0.000 0.434 631 G N -0.433 108.328 108.800 -0.066 0.000 2.557 631 G HA2 0.184 4.144 3.960 0.000 0.000 0.302 631 G HA3 0.184 4.144 3.960 0.000 0.000 0.302 631 G C 0.629 175.488 174.900 -0.068 0.000 1.311 631 G CA -0.376 44.681 45.100 -0.072 0.000 1.030 631 G HN 0.426 nan 8.290 nan 0.000 0.509 632 T N 0.482 114.999 114.554 -0.063 0.000 2.751 632 T HA -0.162 4.188 4.350 0.000 0.000 0.268 632 T C 1.579 176.255 174.700 -0.040 0.000 1.045 632 T CA 1.828 63.896 62.100 -0.053 0.000 1.142 632 T CB -0.186 68.657 68.868 -0.043 0.000 0.851 632 T HN 0.502 nan 8.240 nan 0.000 0.474 633 D N 0.928 121.308 120.400 -0.034 0.000 2.350 633 D HA -0.033 4.607 4.640 0.000 0.000 0.216 633 D C 1.272 177.559 176.300 -0.023 0.000 0.968 633 D CA 0.606 54.592 54.000 -0.024 0.000 0.894 633 D CB -0.068 40.720 40.800 -0.020 0.000 0.909 633 D HN 0.489 nan 8.370 nan 0.000 0.520 634 K N -1.272 119.109 120.400 -0.031 0.000 3.548 634 K HA -0.292 4.028 4.320 0.000 0.000 0.310 634 K C 1.239 177.830 176.600 -0.014 0.000 1.282 634 K CA 1.383 57.655 56.287 -0.025 0.000 1.008 634 K CB -0.960 31.529 32.500 -0.018 0.000 1.265 634 K HN 0.296 nan 8.250 nan 0.000 0.430 635 Q N -0.661 119.131 119.800 -0.013 0.000 2.471 635 Q HA 0.085 4.425 4.340 0.000 0.000 0.259 635 Q C -0.056 175.940 176.000 -0.006 0.000 0.850 635 Q CA 0.225 56.025 55.803 -0.006 0.000 0.981 635 Q CB 0.966 29.701 28.738 -0.005 0.000 1.180 635 Q HN 0.140 nan 8.270 nan 0.000 0.571 636 T N 4.323 118.870 114.554 -0.012 0.000 2.814 636 T HA 0.221 4.571 4.350 0.000 0.000 0.297 636 T C -2.506 172.185 174.700 -0.014 0.000 0.956 636 T CA -0.989 61.103 62.100 -0.012 0.000 1.123 636 T CB 0.906 69.765 68.868 -0.015 0.000 0.902 636 T HN -0.072 nan 8.240 nan 0.000 0.528 637 P HA 0.126 nan 4.420 nan 0.000 0.271 637 P C 0.933 178.223 177.300 -0.017 0.000 1.220 637 P CA -0.272 62.823 63.100 -0.009 0.000 0.768 637 P CB 0.591 32.290 31.700 -0.002 0.000 0.848 638 V N 3.344 123.243 119.914 -0.024 0.000 2.343 638 V HA -0.132 3.988 4.120 0.000 0.000 0.247 638 V C 1.051 177.132 176.094 -0.021 0.000 1.051 638 V CA 1.598 63.881 62.300 -0.030 0.000 1.036 638 V CB -0.257 31.543 31.823 -0.040 0.000 0.654 638 V HN 0.320 nan 8.190 nan 0.000 0.451 639 V N 0.251 120.155 119.914 -0.017 0.000 2.417 639 V HA 0.728 4.849 4.120 0.000 0.000 0.291 639 V C 0.268 176.358 176.094 -0.008 0.000 1.024 639 V CA -0.736 61.556 62.300 -0.013 0.000 0.861 639 V CB 1.092 32.907 31.823 -0.014 0.000 0.985 639 V HN 0.319 nan 8.190 nan 0.000 0.436 640 A N 2.993 125.809 122.820 -0.006 0.000 2.386 640 A HA 0.282 4.602 4.320 0.000 0.000 0.248 640 A C 1.109 178.693 177.584 0.000 0.000 1.082 640 A CA -0.198 51.837 52.037 -0.003 0.000 0.789 640 A CB 0.092 19.090 19.000 -0.003 0.000 1.025 640 A HN 0.870 nan 8.150 nan 0.000 0.490 641 D N 0.686 121.087 120.400 0.002 0.000 2.092 641 D HA -0.116 4.524 4.640 0.000 0.000 0.193 641 D C 0.340 176.642 176.300 0.004 0.000 0.994 641 D CA 1.571 55.574 54.000 0.005 0.000 0.828 641 D CB -0.199 40.604 40.800 0.006 0.000 0.963 641 D HN 0.558 nan 8.370 nan 0.000 0.450 642 N N 0.667 119.369 118.700 0.003 0.000 3.115 642 N HA 0.037 4.777 4.740 0.000 0.000 0.305 642 N C -0.834 174.677 175.510 0.002 0.000 1.305 642 N CA 0.354 53.406 53.050 0.003 0.000 1.154 642 N CB 0.004 38.492 38.487 0.002 0.000 1.454 642 N HN -0.020 nan 8.380 nan 0.000 0.551 643 T N -0.375 114.180 114.554 0.002 0.000 2.881 643 T HA 0.557 4.907 4.350 0.000 0.000 0.290 643 T C 0.121 174.823 174.700 0.002 0.000 1.000 643 T CA -0.789 61.312 62.100 0.001 0.000 0.978 643 T CB 2.044 70.911 68.868 -0.001 0.000 0.997 643 T HN 0.259 nan 8.240 nan 0.000 0.443 644 A N 2.299 125.120 122.820 0.002 0.000 2.531 644 A HA 0.614 4.935 4.320 0.000 0.000 0.236 644 A C 0.662 178.248 177.584 0.004 0.000 1.062 644 A CA -0.290 51.749 52.037 0.003 0.000 0.760 644 A CB -0.195 18.807 19.000 0.003 0.000 0.995 644 A HN 1.086 nan 8.150 nan 0.000 0.501 645 A N 2.038 124.862 122.820 0.006 0.000 2.295 645 A HA 0.766 5.086 4.320 0.000 0.000 0.318 645 A C 0.612 178.200 177.584 0.007 0.000 1.134 645 A CA 0.192 52.233 52.037 0.007 0.000 0.827 645 A CB 0.450 19.456 19.000 0.010 0.000 1.136 645 A HN 1.594 nan 8.150 nan 0.000 0.493 646 T N -1.837 112.720 114.554 0.006 0.000 2.950 646 T HA 0.455 4.805 4.350 0.000 0.000 0.288 646 T C 0.928 175.633 174.700 0.009 0.000 1.035 646 T CA -0.189 61.914 62.100 0.006 0.000 1.028 646 T CB 0.991 69.861 68.868 0.004 0.000 1.109 646 T HN 0.402 nan 8.240 nan 0.000 0.514 647 V N 1.723 121.642 119.914 0.008 0.000 2.392 647 V HA -0.049 4.072 4.120 0.000 0.000 0.249 647 V C 2.862 178.962 176.094 0.010 0.000 1.059 647 V CA 2.564 64.870 62.300 0.010 0.000 1.051 647 V CB -1.421 30.407 31.823 0.009 0.000 0.658 647 V HN 1.120 nan 8.190 nan 0.000 0.455 648 G N -0.243 108.562 108.800 0.008 0.000 2.442 648 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 648 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 648 G C 1.210 176.115 174.900 0.008 0.000 1.141 648 G CA 1.036 46.140 45.100 0.007 0.000 0.763 648 G HN 0.535 nan 8.290 nan 0.000 0.554 649 D N 0.591 120.996 120.400 0.008 0.000 2.178 649 D HA -0.063 4.577 4.640 0.000 0.000 0.201 649 D C 2.638 178.949 176.300 0.019 0.000 0.980 649 D CA 0.445 54.451 54.000 0.009 0.000 0.842 649 D CB -0.197 40.608 40.800 0.007 0.000 0.948 649 D HN 0.333 nan 8.370 nan 0.000 0.472 650 L N 0.299 121.534 121.223 0.020 0.000 2.056 650 L HA -0.064 4.276 4.340 0.000 0.000 0.207 650 L C 2.475 179.362 176.870 0.027 0.000 1.078 650 L CA 0.909 55.766 54.840 0.027 0.000 0.749 650 L CB -0.354 41.720 42.059 0.024 0.000 0.901 650 L HN -0.102 nan 8.230 nan 0.000 0.433 651 R N 0.117 120.629 120.500 0.020 0.000 2.241 651 R HA -0.088 4.252 4.340 0.000 0.000 0.224 651 R C 1.951 178.262 176.300 0.018 0.000 1.101 651 R CA 0.959 57.069 56.100 0.016 0.000 0.995 651 R CB -0.336 29.971 30.300 0.010 0.000 0.870 651 R HN 0.410 nan 8.270 nan 0.000 0.463 652 G N -0.351 108.464 108.800 0.025 0.000 3.126 652 G HA2 0.069 4.029 3.960 0.000 0.000 0.224 652 G HA3 0.069 4.029 3.960 0.000 0.000 0.224 652 G C 0.013 174.945 174.900 0.054 0.000 1.142 652 G CA -0.385 44.735 45.100 0.034 0.000 0.759 652 G HN -0.041 nan 8.290 nan 0.000 0.550 653 L N 1.444 122.700 121.223 0.056 0.000 2.416 653 L HA 0.619 4.959 4.340 0.000 0.000 0.272 653 L C 0.740 177.660 176.870 0.083 0.000 1.161 653 L CA 0.468 55.357 54.840 0.082 0.000 0.845 653 L CB 0.851 42.957 42.059 0.078 0.000 1.119 653 L HN 0.195 nan 8.230 nan 0.000 0.464 654 G N 2.673 111.546 108.800 0.122 0.000 2.340 654 G HA2 0.366 4.326 3.960 0.000 0.000 0.298 654 G HA3 0.366 4.326 3.960 0.000 0.000 0.298 654 G C -2.013 172.997 174.900 0.182 0.000 1.498 654 G CA -0.761 44.403 45.100 0.106 0.000 0.847 654 G HN 0.638 nan 8.290 nan 0.000 0.594 655 W N 0.116 121.405 121.300 -0.019 0.000 2.736 655 W HA 0.773 5.433 4.660 0.000 0.000 0.355 655 W C -1.059 175.389 176.519 -0.118 0.000 1.102 655 W CA -1.496 55.824 57.345 -0.042 0.000 1.164 655 W CB 1.081 30.540 29.460 -0.001 0.000 1.422 655 W HN 0.421 nan 8.180 nan 0.000 0.572 656 V N 3.895 123.829 119.914 0.034 0.000 2.394 656 V HA 0.304 4.425 4.120 0.000 0.000 0.282 656 V C 0.121 176.222 176.094 0.010 0.000 1.031 656 V CA -0.766 61.407 62.300 -0.211 0.000 0.881 656 V CB 1.263 32.787 31.823 -0.499 0.000 0.982 656 V HN 0.536 nan 8.190 nan 0.000 0.451 657 I N 5.250 125.726 120.570 -0.156 0.000 2.412 657 I HA 0.728 4.898 4.170 0.000 0.000 0.296 657 I C 0.092 176.191 176.117 -0.030 0.000 0.987 657 I CA 0.296 61.607 61.300 0.018 0.000 1.180 657 I CB 1.667 39.604 38.000 -0.106 0.000 1.340 657 I HN 0.845 nan 8.210 nan 0.000 0.455 658 S N 5.708 121.469 115.700 0.101 0.000 2.607 658 S HA 0.951 5.421 4.470 0.000 0.000 0.273 658 S C -1.039 173.687 174.600 0.210 0.000 1.148 658 S CA -0.631 57.627 58.200 0.095 0.000 0.833 658 S CB 1.837 65.079 63.200 0.071 0.000 1.130 658 S HN 0.963 nan 8.310 nan 0.000 0.470 659 A N 0.310 123.279 122.820 0.249 0.000 2.556 659 A HA 0.737 5.057 4.320 0.000 0.000 0.294 659 A C -0.348 177.328 177.584 0.154 0.000 1.091 659 A CA -0.673 51.488 52.037 0.207 0.000 0.704 659 A CB 1.007 20.142 19.000 0.225 0.000 1.300 659 A HN 0.756 nan 8.150 nan 0.000 0.406 660 D N 0.238 120.700 120.400 0.104 0.000 2.347 660 D HA 0.081 4.722 4.640 0.000 0.000 0.215 660 D C 0.044 176.386 176.300 0.071 0.000 0.976 660 D CA 1.315 55.361 54.000 0.077 0.000 0.884 660 D CB 0.324 41.156 40.800 0.053 0.000 0.915 660 D HN 0.450 nan 8.370 nan 0.000 0.526 661 K N -0.728 119.716 120.400 0.073 0.000 2.443 661 K HA 0.419 4.740 4.320 0.000 0.000 0.251 661 K C -0.822 175.801 176.600 0.038 0.000 0.972 661 K CA -0.593 55.722 56.287 0.047 0.000 0.833 661 K CB 2.490 35.003 32.500 0.022 0.000 1.317 661 K HN -0.302 nan 8.250 nan 0.000 0.441 662 T N 1.473 116.034 114.554 0.011 0.000 2.770 662 T HA 0.193 4.544 4.350 0.000 0.000 0.283 662 T C -0.534 174.120 174.700 -0.076 0.000 0.988 662 T CA -0.552 61.523 62.100 -0.042 0.000 0.957 662 T CB 1.105 69.975 68.868 0.003 0.000 0.930 662 T HN 0.439 nan 8.240 nan 0.000 0.443 663 T N 3.099 117.569 114.554 -0.140 0.000 2.822 663 T HA 0.315 4.665 4.350 0.000 0.000 0.288 663 T C 1.507 176.161 174.700 -0.077 0.000 0.991 663 T CA 1.025 63.061 62.100 -0.107 0.000 1.176 663 T CB -0.009 68.773 68.868 -0.143 0.000 0.951 663 T HN 1.013 nan 8.240 nan 0.000 0.526 664 G N 2.502 111.273 108.800 -0.049 0.000 2.168 664 G HA2 -0.107 3.853 3.960 0.000 0.000 0.257 664 G HA3 -0.107 3.853 3.960 0.000 0.000 0.257 664 G C 0.399 175.281 174.900 -0.029 0.000 0.997 664 G CA 0.098 45.176 45.100 -0.036 0.000 0.708 664 G HN 1.162 nan 8.290 nan 0.000 0.520 665 G N -1.772 107.011 108.800 -0.027 0.000 3.211 665 G HA2 0.768 4.729 3.960 0.000 0.000 0.262 665 G HA3 0.768 4.729 3.960 0.000 0.000 0.262 665 G C 0.645 175.541 174.900 -0.006 0.000 1.352 665 G CA 0.610 45.700 45.100 -0.016 0.000 1.004 665 G HN 1.363 nan 8.290 nan 0.000 0.559 666 S N -1.943 113.757 115.700 0.000 0.000 2.819 666 S HA 0.372 4.843 4.470 0.000 0.000 0.249 666 S C 0.625 175.233 174.600 0.012 0.000 1.030 666 S CA 0.715 58.918 58.200 0.005 0.000 1.052 666 S CB -0.055 63.147 63.200 0.003 0.000 1.017 666 S HN 1.226 nan 8.310 nan 0.000 0.576 667 T N -1.554 113.011 114.554 0.018 0.000 2.669 667 T HA 0.573 4.924 4.350 0.000 0.000 0.283 667 T C -0.735 173.993 174.700 0.047 0.000 1.019 667 T CA -0.736 61.381 62.100 0.027 0.000 1.039 667 T CB 1.291 70.171 68.868 0.020 0.000 1.374 667 T HN 0.147 nan 8.240 nan 0.000 0.523 668 E N -0.298 119.935 120.200 0.055 0.000 2.404 668 E HA 0.315 4.665 4.350 0.000 0.000 0.261 668 E C -1.583 175.078 176.600 0.101 0.000 1.074 668 E CA -0.460 55.990 56.400 0.084 0.000 0.917 668 E CB 0.443 30.195 29.700 0.087 0.000 0.965 668 E HN 0.578 nan 8.360 nan 0.000 0.433 669 Y N 3.386 123.675 120.300 -0.018 0.000 2.376 669 Y HA 0.372 4.923 4.550 0.000 0.000 0.340 669 Y C -1.198 174.691 175.900 -0.018 0.000 0.965 669 Y CA -0.639 57.414 58.100 -0.079 0.000 1.078 669 Y CB 0.959 39.384 38.460 -0.058 0.000 1.193 669 Y HN 0.640 nan 8.280 nan 0.000 0.452 670 H N 2.528 121.095 119.070 -0.839 0.000 3.046 670 H HA 0.767 5.323 4.556 0.000 0.000 0.361 670 H C -2.098 172.723 175.328 -0.846 0.000 1.235 670 H CA -0.986 54.595 56.048 -0.778 0.000 1.146 670 H CB 2.230 31.781 29.762 -0.351 0.000 1.859 670 H HN 0.545 nan 8.280 nan 0.000 0.548 671 D N 0.424 120.549 120.400 -0.459 0.000 2.653 671 D HA 0.191 4.832 4.640 0.000 0.000 0.258 671 D C -1.169 174.946 176.300 -0.310 0.000 1.252 671 D CA -0.560 53.247 54.000 -0.321 0.000 0.777 671 D CB 2.340 42.937 40.800 -0.339 0.000 1.339 671 D HN 0.717 nan 8.370 nan 0.000 0.422 672 Q N 0.181 119.812 119.800 -0.281 0.000 2.245 672 Q HA 0.611 4.951 4.340 0.000 0.000 0.256 672 Q C -0.647 175.090 176.000 -0.437 0.000 0.942 672 Q CA -0.998 54.595 55.803 -0.351 0.000 0.896 672 Q CB 2.588 31.179 28.738 -0.246 0.000 1.272 672 Q HN 0.107 nan 8.270 nan 0.000 0.442 673 V N 3.406 122.901 119.914 -0.699 0.000 2.275 673 V HA 0.329 4.449 4.120 0.000 0.000 0.272 673 V C -0.002 175.812 176.094 -0.468 0.000 1.028 673 V CA -0.429 61.400 62.300 -0.785 0.000 0.810 673 V CB 0.458 31.260 31.823 -1.701 0.000 1.043 673 V HN 0.650 nan 8.190 nan 0.000 0.453 674 R N 2.265 122.636 120.500 -0.215 0.000 2.719 674 R HA 0.398 4.739 4.340 0.000 0.000 0.233 674 R C 0.137 176.432 176.300 -0.007 0.000 1.257 674 R CA -1.080 54.977 56.100 -0.072 0.000 1.109 674 R CB 0.758 31.026 30.300 -0.053 0.000 1.447 674 R HN 0.619 nan 8.270 nan 0.000 0.537 675 N N 0.271 118.989 118.700 0.029 0.000 2.293 675 N HA -0.077 4.663 4.740 0.000 0.000 0.253 675 N C 0.156 175.681 175.510 0.025 0.000 1.248 675 N CA 1.397 54.473 53.050 0.043 0.000 0.845 675 N CB 0.459 38.970 38.487 0.039 0.000 1.073 675 N HN 0.711 nan 8.380 nan 0.000 0.464 676 A N 1.253 124.096 122.820 0.037 0.000 2.945 676 A HA -0.267 4.054 4.320 0.000 0.000 0.263 676 A C 0.163 177.753 177.584 0.009 0.000 1.293 676 A CA 0.821 52.873 52.037 0.025 0.000 0.944 676 A CB -2.378 16.632 19.000 0.016 0.000 1.093 676 A HN 0.770 nan 8.150 nan 0.000 0.786 677 N N 0.132 118.831 118.700 -0.002 0.000 2.463 677 N HA 0.469 5.209 4.740 0.000 0.000 0.270 677 N C -0.056 175.448 175.510 -0.009 0.000 1.205 677 N CA 0.047 53.077 53.050 -0.033 0.000 0.974 677 N CB 0.800 39.229 38.487 -0.097 0.000 1.197 677 N HN 0.671 nan 8.380 nan 0.000 0.504 678 E N 0.306 120.489 120.200 -0.027 0.000 2.222 678 E HA 0.425 4.775 4.350 0.000 0.000 0.267 678 E C -1.527 175.048 176.600 -0.041 0.000 0.884 678 E CA -0.652 55.742 56.400 -0.008 0.000 0.764 678 E CB 1.370 31.064 29.700 -0.010 0.000 1.169 678 E HN 0.127 nan 8.360 nan 0.000 0.413 679 V N 4.962 124.866 119.914 -0.016 0.000 2.378 679 V HA 0.339 4.459 4.120 0.000 0.000 0.288 679 V C -0.345 175.632 176.094 -0.195 0.000 1.016 679 V CA -0.699 61.535 62.300 -0.110 0.000 0.840 679 V CB 1.493 33.321 31.823 0.008 0.000 0.994 679 V HN 0.570 nan 8.190 nan 0.000 0.431 680 K N 4.480 124.702 120.400 -0.297 0.000 2.274 680 K HA 0.578 4.898 4.320 0.000 0.000 0.262 680 K C -1.514 174.833 176.600 -0.423 0.000 0.961 680 K CA -0.580 55.560 56.287 -0.244 0.000 0.833 680 K CB 1.124 33.558 32.500 -0.109 0.000 1.102 680 K HN 0.433 nan 8.250 nan 0.000 0.436 681 F N 4.374 124.353 119.950 0.048 0.000 2.350 681 F HA 0.300 4.827 4.527 0.000 0.000 0.365 681 F C 0.474 176.280 175.800 0.010 0.000 1.122 681 F CA -0.585 57.450 58.000 0.059 0.000 1.139 681 F CB 0.881 39.926 39.000 0.075 0.000 1.220 681 F HN 0.159 nan 8.300 nan 0.000 0.499 682 K N 2.229 122.686 120.400 0.094 0.000 2.174 682 K HA 0.358 4.678 4.320 0.000 0.000 0.275 682 K C 0.149 176.791 176.600 0.069 0.000 1.015 682 K CA -0.393 55.925 56.287 0.050 0.000 0.933 682 K CB 1.585 34.087 32.500 0.004 0.000 1.025 682 K HN 0.429 nan 8.250 nan 0.000 0.463 683 S N 0.388 116.109 115.700 0.035 0.000 2.592 683 S HA 0.481 4.951 4.470 0.000 0.000 0.271 683 S C 0.451 175.072 174.600 0.035 0.000 1.326 683 S CA -0.460 57.759 58.200 0.033 0.000 1.024 683 S CB 1.182 64.386 63.200 0.008 0.000 0.921 683 S HN 0.739 nan 8.310 nan 0.000 0.527 684 G N 1.205 110.031 108.800 0.043 0.000 3.015 684 G HA2 0.348 4.308 3.960 0.000 0.000 0.281 684 G HA3 0.348 4.308 3.960 0.000 0.000 0.281 684 G C -0.819 174.098 174.900 0.027 0.000 1.386 684 G CA -0.800 44.319 45.100 0.032 0.000 0.959 684 G HN 0.646 nan 8.290 nan 0.000 0.522 685 N N 0.243 118.955 118.700 0.020 0.000 2.434 685 N HA 0.274 5.014 4.740 0.000 0.000 0.268 685 N C 1.301 176.825 175.510 0.023 0.000 1.256 685 N CA 1.653 54.713 53.050 0.017 0.000 0.914 685 N CB 0.505 38.999 38.487 0.012 0.000 1.088 685 N HN 1.408 nan 8.380 nan 0.000 0.478 686 G N 3.387 112.200 108.800 0.022 0.000 2.217 686 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 686 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 686 G C 0.114 175.034 174.900 0.034 0.000 0.990 686 G CA 0.189 45.304 45.100 0.025 0.000 0.627 686 G HN 0.601 nan 8.290 nan 0.000 0.522 687 I N 1.248 121.844 120.570 0.044 0.000 2.466 687 I HA 0.353 4.523 4.170 0.000 0.000 0.289 687 I C -1.041 175.103 176.117 0.045 0.000 1.026 687 I CA -1.016 60.322 61.300 0.062 0.000 1.078 687 I CB 1.856 39.919 38.000 0.104 0.000 1.249 687 I HN -0.077 nan 8.210 nan 0.000 0.429 688 N N 5.617 124.332 118.700 0.025 0.000 2.426 688 N HA 0.397 5.137 4.740 0.000 0.000 0.275 688 N C -0.831 174.638 175.510 -0.069 0.000 1.019 688 N CA -0.306 52.736 53.050 -0.013 0.000 0.941 688 N CB 2.414 40.890 38.487 -0.018 0.000 1.123 688 N HN 0.188 nan 8.380 nan 0.000 0.486 689 V N 1.647 121.494 119.914 -0.111 0.000 2.384 689 V HA 0.530 4.651 4.120 0.000 0.000 0.287 689 V C 0.075 176.039 176.094 -0.215 0.000 1.020 689 V CA -0.603 61.525 62.300 -0.287 0.000 0.850 689 V CB 1.071 32.766 31.823 -0.214 0.000 0.987 689 V HN 0.791 nan 8.190 nan 0.000 0.436 690 S N 3.333 118.873 115.700 -0.266 0.000 2.595 690 S HA 0.952 5.423 4.470 0.000 0.000 0.281 690 S C -0.305 174.202 174.600 -0.155 0.000 1.117 690 S CA -0.333 57.775 58.200 -0.152 0.000 0.873 690 S CB 2.261 65.399 63.200 -0.104 0.000 1.108 690 S HN 1.043 nan 8.310 nan 0.000 0.477 691 G N 0.060 108.811 108.800 -0.081 0.000 2.569 691 G HA2 0.746 4.706 3.960 0.000 0.000 0.300 691 G HA3 0.746 4.706 3.960 0.000 0.000 0.300 691 G C -1.570 173.309 174.900 -0.035 0.000 1.269 691 G CA -0.970 44.094 45.100 -0.059 0.000 0.959 691 G HN 0.859 nan 8.290 nan 0.000 0.478 692 K N -0.200 120.184 120.400 -0.027 0.000 2.589 692 K HA 0.381 4.702 4.320 0.000 0.000 0.265 692 K C -1.364 175.230 176.600 -0.010 0.000 0.935 692 K CA -0.573 55.705 56.287 -0.015 0.000 0.850 692 K CB 1.739 34.227 32.500 -0.019 0.000 1.372 692 K HN 0.492 nan 8.250 nan 0.000 0.420 693 T N 2.534 117.086 114.554 -0.003 0.000 2.728 693 T HA 0.351 4.702 4.350 0.000 0.000 0.296 693 T C -0.832 173.867 174.700 -0.003 0.000 0.940 693 T CA -0.415 61.685 62.100 -0.000 0.000 1.013 693 T CB 0.865 69.736 68.868 0.006 0.000 0.912 693 T HN 0.224 nan 8.240 nan 0.000 0.484 694 V N 5.477 125.388 119.914 -0.005 0.000 2.407 694 V HA 0.318 4.438 4.120 0.000 0.000 0.291 694 V C 0.099 176.190 176.094 -0.004 0.000 1.018 694 V CA -1.083 61.214 62.300 -0.005 0.000 0.842 694 V CB 1.219 33.037 31.823 -0.007 0.000 0.996 694 V HN 0.961 nan 8.190 nan 0.000 0.426 695 N N 4.399 123.098 118.700 -0.003 0.000 2.716 695 N HA -0.234 4.507 4.740 0.000 0.000 0.250 695 N C 1.224 176.732 175.510 -0.003 0.000 1.033 695 N CA 1.577 54.625 53.050 -0.003 0.000 0.727 695 N CB -1.055 37.430 38.487 -0.003 0.000 0.950 695 N HN 1.481 nan 8.380 nan 0.000 0.541 696 G N -1.229 107.570 108.800 -0.001 0.000 2.284 696 G HA2 -0.371 3.590 3.960 0.000 0.000 0.247 696 G HA3 -0.371 3.590 3.960 0.000 0.000 0.247 696 G C 0.133 175.032 174.900 -0.002 0.000 1.012 696 G CA 0.455 45.555 45.100 -0.000 0.000 0.618 696 G HN 0.542 nan 8.290 nan 0.000 0.521 697 R N 0.503 121.000 120.500 -0.005 0.000 2.308 697 R HA 0.518 4.858 4.340 0.000 0.000 0.305 697 R C -0.165 176.131 176.300 -0.006 0.000 1.053 697 R CA -0.656 55.439 56.100 -0.008 0.000 0.957 697 R CB 0.537 30.829 30.300 -0.012 0.000 1.022 697 R HN 0.080 nan 8.270 nan 0.000 0.461 698 R N 2.444 122.942 120.500 -0.004 0.000 2.272 698 R HA 0.062 4.402 4.340 0.000 0.000 0.334 698 R C -0.368 175.923 176.300 -0.015 0.000 1.117 698 R CA 0.159 56.260 56.100 0.002 0.000 0.966 698 R CB 0.192 30.505 30.300 0.022 0.000 1.049 698 R HN 0.510 nan 8.270 nan 0.000 0.477 699 E N 3.775 123.962 120.200 -0.022 0.000 2.146 699 E HA 0.252 4.602 4.350 0.000 0.000 0.282 699 E C -0.194 176.367 176.600 -0.066 0.000 0.989 699 E CA -0.593 55.785 56.400 -0.036 0.000 0.799 699 E CB 1.586 31.271 29.700 -0.026 0.000 1.088 699 E HN 0.232 nan 8.360 nan 0.000 0.397 700 I N 2.790 123.301 120.570 -0.098 0.000 2.339 700 I HA 0.222 4.392 4.170 0.000 0.000 0.290 700 I C 0.245 176.248 176.117 -0.188 0.000 0.994 700 I CA -0.462 60.713 61.300 -0.209 0.000 1.191 700 I CB 1.201 38.994 38.000 -0.346 0.000 1.343 700 I HN 0.380 nan 8.210 nan 0.000 0.458 701 T N 6.685 121.047 114.554 -0.320 0.000 2.855 701 T HA 0.653 5.003 4.350 0.000 0.000 0.281 701 T C -0.616 173.799 174.700 -0.476 0.000 1.007 701 T CA -0.239 61.741 62.100 -0.199 0.000 1.009 701 T CB 1.007 69.817 68.868 -0.096 0.000 0.983 701 T HN 0.118 nan 8.240 nan 0.000 0.455 702 F N 2.390 122.322 119.950 -0.031 0.000 2.493 702 F HA 0.527 5.054 4.527 0.000 0.000 0.329 702 F C 0.474 176.269 175.800 -0.008 0.000 1.126 702 F CA -1.010 56.981 58.000 -0.015 0.000 0.937 702 F CB 1.549 40.540 39.000 -0.016 0.000 1.146 702 F HN 0.591 nan 8.300 nan 0.000 0.442 703 E N 2.472 122.736 120.200 0.108 0.000 2.390 703 E HA 0.562 4.912 4.350 0.000 0.000 0.277 703 E C -1.638 174.996 176.600 0.058 0.000 0.939 703 E CA -1.070 55.372 56.400 0.071 0.000 0.769 703 E CB 1.966 31.684 29.700 0.031 0.000 1.251 703 E HN 0.482 nan 8.360 nan 0.000 0.450 704 L N 1.801 123.052 121.223 0.047 0.000 2.485 704 L HA 0.326 4.666 4.340 0.000 0.000 0.275 704 L C 0.740 177.625 176.870 0.025 0.000 1.207 704 L CA -0.079 54.783 54.840 0.037 0.000 0.855 704 L CB 0.538 42.614 42.059 0.029 0.000 1.114 704 L HN 0.794 nan 8.230 nan 0.000 0.485 705 A N 0.000 122.834 122.820 0.023 0.000 2.254 705 A HA 0.000 4.320 4.320 0.000 0.000 0.244 705 A CA 0.000 52.045 52.037 0.014 0.000 0.836 705 A CB 0.000 19.008 19.000 0.014 0.000 0.831 705 A HN 0.000 nan 8.150 nan 0.000 0.486