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 2ium_1_B DATA FIRST_RESID 583 DATA SEQUENCE PEVATYHCGD NLLESYDIFA SLPNTNAAKV AAYCRLAAAG GVVSGTIQVT DATA SEQUENCE SYAGRWPKVG NSVTDGIKFA IVVSPPMDKD PRSNLSQWLG ATVFPAGATT DATA SEQUENCE ALFSPNPYGS LNTITTLPSI ASDWYVPESN LVTYTKIHFK PTGSQQLQLA DATA SEQUENCE SGELVVAAAK SPVQTTKYEL IYLGFTLKQN SSGTNFFDPN ASSDLSFLTP DATA SEQUENCE PIPFTYLGYY Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 583 P C 0.000 177.292 177.300 -0.013 0.000 1.155 583 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 583 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 584 E N 0.256 120.455 120.200 -0.001 0.000 2.031 584 E HA 0.020 4.365 4.350 -0.007 0.000 0.193 584 E C -0.090 176.516 176.600 0.010 0.000 0.994 584 E CA 1.053 57.454 56.400 0.002 0.000 0.800 584 E CB 0.248 29.953 29.700 0.009 0.000 0.752 584 E HN 0.260 nan 8.360 nan 0.000 0.447 585 V N 0.631 120.572 119.914 0.044 0.000 2.540 585 V HA 0.644 4.760 4.120 -0.007 0.000 0.302 585 V C -0.469 175.702 176.094 0.130 0.000 1.035 585 V CA -0.431 61.913 62.300 0.073 0.000 0.873 585 V CB 1.416 33.294 31.823 0.092 0.000 0.992 585 V HN 0.284 nan 8.190 nan 0.000 0.428 586 A N 3.229 126.141 122.820 0.152 0.000 2.374 586 A HA 0.975 5.291 4.320 -0.007 0.000 0.317 586 A C -0.047 177.828 177.584 0.485 0.000 1.094 586 A CA -0.401 51.806 52.037 0.284 0.000 0.765 586 A CB 1.894 21.023 19.000 0.215 0.000 1.268 586 A HN 0.949 nan 8.150 nan 0.000 0.438 587 T N -1.478 113.366 114.554 0.484 0.000 2.924 587 T HA 0.686 5.032 4.350 -0.007 0.000 0.291 587 T C -1.058 173.639 174.700 -0.004 0.000 1.045 587 T CA -0.534 61.753 62.100 0.312 0.000 1.015 587 T CB 1.394 70.389 68.868 0.213 0.000 1.103 587 T HN 0.931 nan 8.240 nan 0.000 0.496 588 Y N 1.935 121.915 120.300 -0.533 0.000 2.457 588 Y HA 0.611 5.157 4.550 -0.007 0.000 0.343 588 Y C -0.813 174.838 175.900 -0.414 0.000 0.994 588 Y CA -0.677 56.958 58.100 -0.776 0.000 1.031 588 Y CB 1.653 39.162 38.460 -1.586 0.000 1.246 588 Y HN 1.220 nan 8.280 nan 0.000 0.449 589 H N 2.670 121.299 119.070 -0.736 0.000 3.012 589 H HA 0.806 5.358 4.556 -0.007 0.000 0.367 589 H C -1.349 173.548 175.328 -0.718 0.000 1.211 589 H CA -1.225 54.457 56.048 -0.608 0.000 1.139 589 H CB 1.343 30.884 29.762 -0.367 0.000 1.838 589 H HN 0.890 nan 8.280 nan 0.000 0.550 590 C N 0.833 119.854 119.300 -0.466 0.000 3.239 590 C HA 0.982 5.438 4.460 -0.007 0.000 0.329 590 C C 0.560 175.497 174.990 -0.088 0.000 1.252 590 C CA 0.112 58.903 59.018 -0.378 0.000 1.323 590 C CB 0.774 28.070 27.740 -0.740 0.000 1.663 590 C HN 1.966 nan 8.230 nan 0.000 0.487 591 G N 1.552 110.569 108.800 0.361 0.000 2.610 591 G HA2 0.304 4.260 3.960 -0.007 0.000 0.304 591 G HA3 0.304 4.260 3.960 -0.007 0.000 0.304 591 G C -1.491 173.687 174.900 0.464 0.000 1.309 591 G CA 0.210 45.666 45.100 0.594 0.000 0.906 591 G HN 1.501 nan 8.290 nan 0.000 0.521 592 D N 0.311 120.930 120.400 0.364 0.000 2.453 592 D HA 0.445 5.081 4.640 -0.007 0.000 0.238 592 D C 1.537 177.873 176.300 0.060 0.000 1.088 592 D CA -0.172 53.928 54.000 0.167 0.000 0.854 592 D CB 0.554 41.391 40.800 0.062 0.000 1.076 592 D HN 0.466 nan 8.370 nan 0.000 0.533 593 N N 4.157 122.744 118.700 -0.187 0.000 2.453 593 N HA -0.121 4.615 4.740 -0.007 0.000 0.183 593 N C 1.445 176.806 175.510 -0.250 0.000 1.041 593 N CA 0.664 53.402 53.050 -0.521 0.000 0.900 593 N CB -0.336 37.517 38.487 -1.056 0.000 0.961 593 N HN 0.498 nan 8.380 nan 0.000 0.443 594 L N -0.074 121.059 121.223 -0.150 0.000 2.478 594 L HA 0.178 4.514 4.340 -0.007 0.000 0.223 594 L C 0.546 177.365 176.870 -0.085 0.000 1.140 594 L CA 0.088 54.867 54.840 -0.100 0.000 0.842 594 L CB -0.434 41.582 42.059 -0.072 0.000 0.953 594 L HN 0.065 nan 8.230 nan 0.000 0.452 595 L N -0.061 121.107 121.223 -0.092 0.000 3.717 595 L HA -0.313 4.023 4.340 -0.007 0.000 0.414 595 L C 0.977 177.705 176.870 -0.238 0.000 1.228 595 L CA 0.355 55.111 54.840 -0.141 0.000 0.918 595 L CB -1.536 40.473 42.059 -0.084 0.000 1.865 595 L HN 0.419 nan 8.230 nan 0.000 0.922 596 E N -1.359 118.725 120.200 -0.194 0.000 2.434 596 E HA 0.132 4.478 4.350 -0.007 0.000 0.207 596 E C 0.740 177.268 176.600 -0.119 0.000 0.929 596 E CA 0.133 56.467 56.400 -0.110 0.000 1.001 596 E CB 0.802 30.490 29.700 -0.021 0.000 1.016 596 E HN 0.271 nan 8.360 nan 0.000 0.502 597 S N 0.502 116.098 115.700 -0.174 0.000 2.404 597 S HA 0.197 4.663 4.470 -0.007 0.000 0.309 597 S C -0.750 173.746 174.600 -0.173 0.000 1.076 597 S CA -0.511 57.644 58.200 -0.074 0.000 1.095 597 S CB -0.000 63.196 63.200 -0.006 0.000 0.972 597 S HN 0.132 nan 8.310 nan 0.000 0.484 598 Y N 3.378 123.705 120.300 0.044 0.000 2.851 598 Y HA 0.189 4.738 4.550 -0.001 0.000 0.369 598 Y C 1.115 177.011 175.900 -0.007 0.000 1.226 598 Y CA -0.476 57.635 58.100 0.019 0.000 1.949 598 Y CB -0.042 38.443 38.460 0.042 0.000 2.059 598 Y HN 0.606 nan 8.280 nan 0.000 0.420 599 D N 0.124 120.543 120.400 0.032 0.000 2.346 599 D HA 0.053 4.689 4.640 -0.007 0.000 0.206 599 D C 0.459 176.736 176.300 -0.038 0.000 1.001 599 D CA 0.640 54.649 54.000 0.015 0.000 0.871 599 D CB 0.743 41.549 40.800 0.009 0.000 0.943 599 D HN 0.214 nan 8.370 nan 0.000 0.518 600 I N 1.434 121.939 120.570 -0.108 0.000 2.342 600 I HA 0.155 4.321 4.170 -0.007 0.000 0.291 600 I C -0.005 176.063 176.117 -0.083 0.000 1.010 600 I CA -0.904 60.252 61.300 -0.240 0.000 1.308 600 I CB 0.205 37.929 38.000 -0.461 0.000 1.400 600 I HN -0.193 nan 8.210 nan 0.000 0.488 601 F N 6.349 126.201 119.950 -0.164 0.000 2.444 601 F HA 0.547 5.070 4.527 -0.006 0.000 0.360 601 F C 0.338 176.151 175.800 0.021 0.000 1.106 601 F CA -0.443 57.521 58.000 -0.060 0.000 1.170 601 F CB 0.630 39.642 39.000 0.019 0.000 1.113 601 F HN 0.556 nan 8.300 nan 0.000 0.521 602 A N 4.709 127.232 122.820 -0.495 0.000 2.292 602 A HA 0.595 4.911 4.320 -0.007 0.000 0.319 602 A C -0.302 176.791 177.584 -0.819 0.000 1.206 602 A CA -0.574 51.262 52.037 -0.336 0.000 0.835 602 A CB 0.685 19.599 19.000 -0.142 0.000 1.164 602 A HN 0.672 nan 8.150 nan 0.000 0.505 603 S N 0.954 116.210 115.700 -0.740 0.000 2.562 603 S HA 0.576 5.042 4.470 -0.007 0.000 0.275 603 S C -0.354 174.035 174.600 -0.351 0.000 1.281 603 S CA -0.180 57.535 58.200 -0.808 0.000 1.045 603 S CB 0.280 62.735 63.200 -1.242 0.000 0.962 603 S HN 0.497 nan 8.310 nan 0.000 0.503 604 L N 3.990 124.939 121.223 -0.456 0.000 2.303 604 L HA 0.617 4.953 4.340 -0.007 0.000 0.266 604 L C -2.311 174.162 176.870 -0.662 0.000 1.011 604 L CA -2.207 52.307 54.840 -0.543 0.000 0.818 604 L CB 0.714 42.436 42.059 -0.560 0.000 1.326 604 L HN 0.359 nan 8.230 nan 0.000 0.435 605 P HA 0.182 nan 4.420 nan 0.000 0.272 605 P C -0.677 176.470 177.300 -0.254 0.000 1.230 605 P CA -0.009 62.750 63.100 -0.568 0.000 0.788 605 P CB 0.264 31.704 31.700 -0.432 0.000 0.949 606 N N 0.335 118.975 118.700 -0.101 0.000 2.756 606 N HA -0.157 4.579 4.740 -0.007 0.000 0.248 606 N C -0.285 175.170 175.510 -0.092 0.000 1.062 606 N CA 1.497 54.504 53.050 -0.071 0.000 0.696 606 N CB -2.226 36.215 38.487 -0.077 0.000 0.946 606 N HN 0.615 nan 8.380 nan 0.000 0.548 607 T N -2.913 111.595 114.554 -0.078 0.000 6.974 607 T HA -0.231 4.115 4.350 -0.007 0.000 0.287 607 T C 0.393 175.007 174.700 -0.143 0.000 2.146 607 T CA 1.412 63.462 62.100 -0.083 0.000 3.451 607 T CB -0.884 67.953 68.868 -0.052 0.000 1.630 607 T HN 0.530 nan 8.240 nan 0.000 1.173 608 N N 0.885 119.453 118.700 -0.220 0.000 2.447 608 N HA 0.738 5.474 4.740 -0.007 0.000 0.271 608 N C -0.013 175.255 175.510 -0.404 0.000 1.226 608 N CA 0.330 53.200 53.050 -0.299 0.000 0.980 608 N CB 1.587 39.860 38.487 -0.356 0.000 1.206 608 N HN 0.581 nan 8.380 nan 0.000 0.558 609 A N -0.607 121.919 122.820 -0.489 0.000 2.609 609 A HA 0.829 5.145 4.320 -0.007 0.000 0.291 609 A C -1.678 175.456 177.584 -0.751 0.000 1.096 609 A CA -0.515 51.099 52.037 -0.705 0.000 0.684 609 A CB 1.494 20.058 19.000 -0.727 0.000 1.282 609 A HN 0.717 nan 8.150 nan 0.000 0.412 610 A N 0.785 123.083 122.820 -0.870 0.000 2.594 610 A HA 0.732 5.048 4.320 -0.007 0.000 0.295 610 A C -1.291 175.972 177.584 -0.534 0.000 1.071 610 A CA -0.686 50.901 52.037 -0.749 0.000 0.685 610 A CB 1.241 19.490 19.000 -1.252 0.000 1.285 610 A HN 0.559 nan 8.150 nan 0.000 0.405 611 K N 0.959 121.171 120.400 -0.312 0.000 2.205 611 K HA 0.553 4.869 4.320 -0.007 0.000 0.279 611 K C -0.125 176.443 176.600 -0.053 0.000 1.027 611 K CA -0.168 56.031 56.287 -0.148 0.000 0.932 611 K CB 1.519 33.989 32.500 -0.050 0.000 1.032 611 K HN 1.048 nan 8.250 nan 0.000 0.466 612 V N -1.604 118.303 119.914 -0.013 0.000 3.074 612 V HA 0.868 4.984 4.120 -0.007 0.000 0.314 612 V C -0.654 175.423 176.094 -0.029 0.000 1.117 612 V CA -1.174 61.153 62.300 0.046 0.000 1.014 612 V CB 1.864 33.651 31.823 -0.060 0.000 1.057 612 V HN 0.735 nan 8.190 nan 0.000 0.438 613 A N 1.471 124.184 122.820 -0.178 0.000 2.312 613 A HA 1.046 5.361 4.320 -0.007 0.000 0.326 613 A C 0.061 177.587 177.584 -0.098 0.000 1.172 613 A CA -0.059 51.784 52.037 -0.322 0.000 0.821 613 A CB 1.043 19.598 19.000 -0.743 0.000 1.166 613 A HN 2.575 nan 8.150 nan 0.000 0.493 614 A N 0.795 123.634 122.820 0.032 0.000 2.604 614 A HA 0.678 4.994 4.320 -0.007 0.000 0.295 614 A C -1.781 176.072 177.584 0.448 0.000 1.067 614 A CA -0.365 51.808 52.037 0.227 0.000 0.683 614 A CB 0.991 20.142 19.000 0.251 0.000 1.281 614 A HN 1.747 nan 8.150 nan 0.000 0.407 615 Y N 0.422 120.896 120.300 0.289 0.000 2.433 615 Y HA 0.567 5.113 4.550 -0.008 0.000 0.337 615 Y C -0.821 175.207 175.900 0.213 0.000 1.026 615 Y CA -0.853 57.390 58.100 0.240 0.000 1.037 615 Y CB 1.755 40.285 38.460 0.116 0.000 1.245 615 Y HN 1.159 nan 8.280 nan 0.000 0.443 616 C N 7.400 126.442 119.300 -0.429 0.000 2.379 616 C HA 0.866 5.322 4.460 -0.007 0.000 0.323 616 C C -1.017 173.599 174.990 -0.622 0.000 1.262 616 C CA -0.545 58.273 59.018 -0.334 0.000 1.581 616 C CB 0.369 28.011 27.740 -0.163 0.000 2.221 616 C HN 0.969 nan 8.230 nan 0.000 0.497 617 R N 5.095 125.394 120.500 -0.336 0.000 2.476 617 R HA 0.804 5.140 4.340 -0.007 0.000 0.305 617 R C -1.763 174.485 176.300 -0.086 0.000 0.965 617 R CA -0.310 55.673 56.100 -0.195 0.000 0.867 617 R CB 0.653 30.928 30.300 -0.041 0.000 1.176 617 R HN 0.815 nan 8.270 nan 0.000 0.447 618 L N 2.947 124.147 121.223 -0.039 0.000 2.346 618 L HA 0.886 5.222 4.340 -0.007 0.000 0.274 618 L C -0.518 176.440 176.870 0.146 0.000 1.007 618 L CA -1.320 53.535 54.840 0.024 0.000 0.818 618 L CB 2.331 44.442 42.059 0.086 0.000 1.284 618 L HN 0.805 nan 8.230 nan 0.000 0.424 619 A N 2.052 124.967 122.820 0.157 0.000 2.332 619 A HA 0.836 5.152 4.320 -0.007 0.000 0.300 619 A C -0.507 177.157 177.584 0.133 0.000 1.153 619 A CA -0.459 51.693 52.037 0.192 0.000 0.764 619 A CB 1.360 20.410 19.000 0.083 0.000 1.174 619 A HN 0.733 nan 8.150 nan 0.000 0.467 620 A N 1.930 124.834 122.820 0.141 0.000 2.276 620 A HA 0.828 5.144 4.320 -0.007 0.000 0.316 620 A C 0.115 177.649 177.584 -0.083 0.000 1.229 620 A CA 0.161 52.123 52.037 -0.126 0.000 0.851 620 A CB 0.622 19.328 19.000 -0.490 0.000 1.165 620 A HN 2.290 nan 8.150 nan 0.000 0.513 621 A N 1.602 124.363 122.820 -0.098 0.000 2.459 621 A HA 0.669 4.984 4.320 -0.007 0.000 0.296 621 A C 0.714 178.231 177.584 -0.112 0.000 1.039 621 A CA 0.106 52.097 52.037 -0.077 0.000 0.698 621 A CB 0.606 19.580 19.000 -0.044 0.000 1.261 621 A HN 2.691 nan 8.150 nan 0.000 0.405 622 G N 0.883 109.615 108.800 -0.113 0.000 2.225 622 G HA2 0.145 4.101 3.960 -0.007 0.000 0.267 622 G HA3 0.145 4.101 3.960 -0.007 0.000 0.267 622 G C 1.714 176.447 174.900 -0.278 0.000 1.024 622 G CA 1.462 46.464 45.100 -0.163 0.000 0.784 622 G HN 2.906 nan 8.290 nan 0.000 0.507 623 G N -3.245 105.430 108.800 -0.208 0.000 2.179 623 G HA2 -0.026 3.930 3.960 -0.007 0.000 0.260 623 G HA3 -0.026 3.930 3.960 -0.007 0.000 0.260 623 G C 0.349 175.148 174.900 -0.170 0.000 0.977 623 G CA 0.641 45.632 45.100 -0.181 0.000 0.641 623 G HN 1.679 nan 8.290 nan 0.000 0.533 624 V N 0.772 120.565 119.914 -0.201 0.000 2.459 624 V HA 0.680 4.796 4.120 -0.007 0.000 0.295 624 V C 0.287 176.235 176.094 -0.243 0.000 1.029 624 V CA -0.806 61.376 62.300 -0.197 0.000 0.874 624 V CB 1.973 33.707 31.823 -0.149 0.000 0.985 624 V HN 0.272 nan 8.190 nan 0.000 0.438 625 V N 3.614 123.294 119.914 -0.390 0.000 2.459 625 V HA 0.579 4.695 4.120 -0.007 0.000 0.295 625 V C 0.022 175.926 176.094 -0.317 0.000 1.029 625 V CA -0.228 61.820 62.300 -0.420 0.000 0.874 625 V CB 1.987 33.351 31.823 -0.764 0.000 0.985 625 V HN 0.898 nan 8.190 nan 0.000 0.438 626 S N 2.244 117.839 115.700 -0.176 0.000 2.513 626 S HA 0.943 5.409 4.470 -0.007 0.000 0.299 626 S C 0.216 174.691 174.600 -0.207 0.000 1.087 626 S CA -0.232 57.871 58.200 -0.163 0.000 1.012 626 S CB 1.962 65.107 63.200 -0.092 0.000 1.044 626 S HN 1.201 nan 8.310 nan 0.000 0.485 627 G N 0.754 109.310 108.800 -0.406 0.000 2.619 627 G HA2 0.741 4.697 3.960 -0.007 0.000 0.305 627 G HA3 0.741 4.697 3.960 -0.007 0.000 0.305 627 G C -1.229 173.383 174.900 -0.480 0.000 1.330 627 G CA -0.483 44.359 45.100 -0.431 0.000 0.789 627 G HN 0.841 nan 8.290 nan 0.000 0.487 628 T N -2.406 112.003 114.554 -0.241 0.000 2.903 628 T HA 0.685 5.030 4.350 -0.007 0.000 0.299 628 T C -1.387 173.433 174.700 0.200 0.000 1.093 628 T CA -0.596 61.513 62.100 0.014 0.000 1.002 628 T CB 2.088 70.997 68.868 0.069 0.000 1.127 628 T HN 1.027 nan 8.240 nan 0.000 0.488 629 I N 0.976 121.765 120.570 0.365 0.000 2.545 629 I HA 0.648 4.814 4.170 -0.007 0.000 0.292 629 I C -0.910 175.394 176.117 0.312 0.000 1.040 629 I CA -0.724 60.806 61.300 0.384 0.000 1.068 629 I CB 2.100 40.402 38.000 0.503 0.000 1.251 629 I HN 0.941 nan 8.210 nan 0.000 0.424 630 Q N 5.728 125.712 119.800 0.306 0.000 2.305 630 Q HA 0.790 5.126 4.340 -0.007 0.000 0.271 630 Q C -2.204 173.931 176.000 0.225 0.000 1.046 630 Q CA -0.681 55.267 55.803 0.242 0.000 0.798 630 Q CB 2.282 31.151 28.738 0.218 0.000 1.286 630 Q HN 0.569 nan 8.270 nan 0.000 0.435 631 V N 1.925 121.939 119.914 0.168 0.000 2.841 631 V HA 0.671 4.787 4.120 -0.007 0.000 0.310 631 V C -0.692 175.458 176.094 0.094 0.000 1.090 631 V CA -0.648 61.719 62.300 0.110 0.000 0.930 631 V CB 2.122 33.967 31.823 0.038 0.000 1.014 631 V HN 0.833 nan 8.190 nan 0.000 0.425 632 T N 1.990 116.515 114.554 -0.050 0.000 2.909 632 T HA 0.776 5.122 4.350 -0.007 0.000 0.299 632 T C -0.902 173.588 174.700 -0.350 0.000 1.073 632 T CA -0.086 61.866 62.100 -0.248 0.000 0.999 632 T CB 1.933 70.746 68.868 -0.092 0.000 1.098 632 T HN 0.912 nan 8.240 nan 0.000 0.477 633 S N 1.462 116.623 115.700 -0.900 0.000 2.752 633 S HA 0.876 5.342 4.470 -0.007 0.000 0.284 633 S C -2.066 172.332 174.600 -0.337 0.000 1.189 633 S CA -0.637 57.331 58.200 -0.386 0.000 0.835 633 S CB 1.027 64.090 63.200 -0.228 0.000 1.192 633 S HN 0.801 nan 8.310 nan 0.000 0.506 634 Y N -1.518 118.704 120.300 -0.130 0.000 2.615 634 Y HA 0.835 5.379 4.550 -0.011 0.000 0.341 634 Y C 0.663 176.543 175.900 -0.034 0.000 1.089 634 Y CA -0.556 57.530 58.100 -0.024 0.000 1.049 634 Y CB 0.735 39.114 38.460 -0.135 0.000 1.296 634 Y HN 0.576 nan 8.280 nan 0.000 0.470 635 A N 1.179 123.911 122.820 -0.148 0.000 1.969 635 A HA 0.051 4.367 4.320 -0.007 0.000 0.218 635 A C 2.046 179.499 177.584 -0.217 0.000 1.169 635 A CA 1.814 53.486 52.037 -0.609 0.000 0.635 635 A CB -1.613 16.937 19.000 -0.750 0.000 0.810 635 A HN 1.276 nan 8.150 nan 0.000 0.445 636 G N -0.384 108.387 108.800 -0.048 0.000 2.485 636 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.221 636 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.221 636 G C 1.544 176.339 174.900 -0.175 0.000 1.115 636 G CA 0.759 45.838 45.100 -0.035 0.000 0.751 636 G HN 0.480 nan 8.290 nan 0.000 0.567 637 R N -1.302 118.967 120.500 -0.386 0.000 2.299 637 R HA 0.094 4.430 4.340 -0.007 0.000 0.197 637 R C 0.352 176.588 176.300 -0.106 0.000 0.971 637 R CA -0.203 55.712 56.100 -0.307 0.000 1.030 637 R CB 0.037 30.045 30.300 -0.487 0.000 0.932 637 R HN 0.408 nan 8.270 nan 0.000 0.477 638 W N 2.499 123.647 121.300 -0.254 0.000 2.496 638 W HA 0.308 4.957 4.660 -0.020 0.000 0.327 638 W C -2.305 174.111 176.519 -0.173 0.000 1.086 638 W CA -2.230 55.018 57.345 -0.161 0.000 1.222 638 W CB 1.447 30.886 29.460 -0.035 0.000 1.304 638 W HN -0.176 nan 8.180 nan 0.000 0.547 639 P HA -0.033 nan 4.420 nan 0.000 0.268 639 P C -0.344 176.905 177.300 -0.084 0.000 1.208 639 P CA 0.431 63.413 63.100 -0.198 0.000 0.777 639 P CB 0.584 32.080 31.700 -0.340 0.000 0.875 640 K N 1.212 121.575 120.400 -0.061 0.000 3.147 640 K HA 0.279 4.595 4.320 -0.007 0.000 0.214 640 K C -0.520 176.092 176.600 0.019 0.000 1.221 640 K CA -0.313 55.989 56.287 0.026 0.000 1.117 640 K CB -0.015 32.497 32.500 0.019 0.000 1.278 640 K HN 0.286 nan 8.250 nan 0.000 0.479 641 V N -3.014 116.869 119.914 -0.052 0.000 2.604 641 V HA 0.919 5.035 4.120 -0.007 0.000 0.305 641 V C 0.495 176.619 176.094 0.050 0.000 1.043 641 V CA -0.228 62.053 62.300 -0.033 0.000 0.888 641 V CB 1.227 32.989 31.823 -0.101 0.000 0.995 641 V HN 0.593 nan 8.190 nan 0.000 0.429 642 G N 2.829 111.716 108.800 0.146 0.000 2.584 642 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.229 642 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.229 642 G C -0.535 174.597 174.900 0.386 0.000 1.320 642 G CA 0.184 45.430 45.100 0.243 0.000 0.891 642 G HN 1.508 nan 8.290 nan 0.000 0.573 643 N N -0.194 118.721 118.700 0.359 0.000 2.480 643 N HA 0.456 5.192 4.740 -0.007 0.000 0.289 643 N C 1.389 176.880 175.510 -0.032 0.000 1.073 643 N CA 0.445 53.582 53.050 0.144 0.000 0.885 643 N CB 1.755 40.285 38.487 0.071 0.000 1.421 643 N HN 1.103 nan 8.380 nan 0.000 0.503 644 S N 1.801 117.167 115.700 -0.557 0.000 2.419 644 S HA -0.090 4.376 4.470 -0.007 0.000 0.233 644 S C 1.722 176.155 174.600 -0.279 0.000 1.016 644 S CA 0.899 58.654 58.200 -0.743 0.000 0.974 644 S CB -0.182 62.328 63.200 -1.149 0.000 0.786 644 S HN 0.277 nan 8.310 nan 0.000 0.492 645 V N 2.759 122.563 119.914 -0.183 0.000 2.358 645 V HA -0.126 3.990 4.120 -0.007 0.000 0.246 645 V C 3.170 179.231 176.094 -0.055 0.000 1.047 645 V CA 2.076 64.314 62.300 -0.104 0.000 1.035 645 V CB -1.231 30.549 31.823 -0.072 0.000 0.658 645 V HN 0.892 nan 8.190 nan 0.000 0.452 646 T N -2.966 111.573 114.554 -0.025 0.000 2.976 646 T HA -0.069 4.277 4.350 -0.007 0.000 0.257 646 T C 1.369 176.089 174.700 0.033 0.000 1.051 646 T CA 1.074 63.178 62.100 0.008 0.000 1.141 646 T CB -0.168 68.715 68.868 0.025 0.000 0.881 646 T HN 0.397 nan 8.240 nan 0.000 0.461 647 D N 1.359 121.797 120.400 0.063 0.000 2.327 647 D HA 0.337 4.973 4.640 -0.007 0.000 0.205 647 D C 1.330 177.697 176.300 0.111 0.000 0.989 647 D CA 1.012 55.084 54.000 0.120 0.000 0.873 647 D CB -0.015 40.926 40.800 0.235 0.000 0.955 647 D HN 0.739 nan 8.370 nan 0.000 0.515 648 G N 0.842 109.670 108.800 0.048 0.000 2.733 648 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.686 648 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.686 648 G C -0.513 174.450 174.900 0.105 0.000 1.373 648 G CA -0.717 44.395 45.100 0.021 0.000 0.838 648 G HN 0.175 nan 8.290 nan 0.000 0.588 649 I N 1.220 121.801 120.570 0.017 0.000 2.304 649 I HA 0.415 4.581 4.170 -0.007 0.000 0.291 649 I C 0.529 176.776 176.117 0.216 0.000 1.018 649 I CA -0.219 61.165 61.300 0.141 0.000 1.260 649 I CB 1.241 39.073 38.000 -0.280 0.000 1.390 649 I HN 0.346 nan 8.210 nan 0.000 0.475 650 K N 7.286 127.922 120.400 0.393 0.000 2.378 650 K HA 0.774 5.090 4.320 -0.007 0.000 0.252 650 K C -1.175 175.678 176.600 0.420 0.000 0.931 650 K CA -0.602 55.850 56.287 0.276 0.000 0.794 650 K CB 2.455 35.054 32.500 0.164 0.000 1.181 650 K HN 0.486 nan 8.250 nan 0.000 0.425 651 F N -0.886 119.239 119.950 0.293 0.000 2.807 651 F HA 0.762 5.286 4.527 -0.006 0.000 0.316 651 F C -1.970 174.090 175.800 0.432 0.000 1.162 651 F CA -1.293 56.853 58.000 0.243 0.000 0.910 651 F CB 0.992 40.139 39.000 0.244 0.000 1.314 651 F HN 0.458 nan 8.300 nan 0.000 0.454 652 A N 1.845 124.959 122.820 0.489 0.000 2.455 652 A HA 0.859 5.175 4.320 -0.007 0.000 0.300 652 A C -1.221 176.631 177.584 0.445 0.000 1.040 652 A CA -0.651 51.575 52.037 0.315 0.000 0.697 652 A CB 1.434 20.489 19.000 0.092 0.000 1.265 652 A HN 1.413 nan 8.150 nan 0.000 0.407 653 I N -0.683 120.122 120.570 0.391 0.000 2.740 653 I HA 0.884 5.050 4.170 -0.007 0.000 0.303 653 I C -1.195 175.051 176.117 0.215 0.000 1.044 653 I CA -1.201 60.361 61.300 0.435 0.000 1.064 653 I CB 2.182 40.431 38.000 0.415 0.000 1.249 653 I HN 0.242 nan 8.210 nan 0.000 0.433 654 V N 5.126 125.158 119.914 0.198 0.000 2.417 654 V HA 0.371 4.487 4.120 -0.007 0.000 0.291 654 V C 0.078 176.387 176.094 0.359 0.000 1.024 654 V CA -0.678 61.666 62.300 0.073 0.000 0.861 654 V CB 1.653 33.321 31.823 -0.260 0.000 0.985 654 V HN 0.563 nan 8.190 nan 0.000 0.436 655 V N 4.558 124.605 119.914 0.222 0.000 2.407 655 V HA 0.409 4.525 4.120 -0.007 0.000 0.278 655 V C 0.445 176.540 176.094 0.001 0.000 1.037 655 V CA -0.155 62.215 62.300 0.117 0.000 0.900 655 V CB 1.791 33.617 31.823 0.004 0.000 0.983 655 V HN 1.017 nan 8.190 nan 0.000 0.459 656 S N 4.382 120.067 115.700 -0.025 0.000 2.150 656 S HA 0.370 4.836 4.470 -0.007 0.000 0.171 656 S C -2.156 172.404 174.600 -0.067 0.000 1.620 656 S CA -1.262 56.929 58.200 -0.014 0.000 1.190 656 S CB 1.164 64.412 63.200 0.079 0.000 1.102 656 S HN 0.486 nan 8.310 nan 0.000 0.464 657 P HA -0.072 nan 4.420 nan 0.000 0.216 657 P C -1.529 175.708 177.300 -0.105 0.000 1.150 657 P CA 1.315 64.252 63.100 -0.271 0.000 0.843 657 P CB -0.855 30.634 31.700 -0.352 0.000 0.787 658 P HA 0.045 nan 4.420 nan 0.000 0.256 658 P C 1.127 178.408 177.300 -0.032 0.000 1.384 658 P CA 0.454 63.476 63.100 -0.130 0.000 0.879 658 P CB -0.925 30.716 31.700 -0.098 0.000 1.403 659 M N -0.447 119.158 119.600 0.009 0.000 2.346 659 M HA -0.132 4.344 4.480 -0.007 0.000 0.263 659 M C 1.258 177.573 176.300 0.026 0.000 1.064 659 M CA 2.028 57.351 55.300 0.038 0.000 1.083 659 M CB -1.184 31.462 32.600 0.077 0.000 1.399 659 M HN -0.173 nan 8.290 nan 0.000 0.435 660 D N 2.517 122.921 120.400 0.008 0.000 2.219 660 D HA -0.224 4.412 4.640 -0.007 0.000 0.205 660 D C 1.546 177.843 176.300 -0.005 0.000 0.970 660 D CA 1.821 55.819 54.000 -0.003 0.000 0.851 660 D CB -0.466 40.324 40.800 -0.016 0.000 0.943 660 D HN 0.783 nan 8.370 nan 0.000 0.488 661 K N -1.054 119.339 120.400 -0.011 0.000 2.374 661 K HA 0.138 4.454 4.320 -0.007 0.000 0.202 661 K C -0.076 176.545 176.600 0.036 0.000 1.040 661 K CA -0.288 56.004 56.287 0.010 0.000 1.085 661 K CB 0.717 33.219 32.500 0.003 0.000 0.873 661 K HN -0.158 nan 8.250 nan 0.000 0.539 662 D N 1.446 121.866 120.400 0.035 0.000 2.714 662 D HA 0.215 4.851 4.640 -0.007 0.000 0.264 662 D C -2.268 174.053 176.300 0.036 0.000 1.231 662 D CA -2.019 52.007 54.000 0.045 0.000 0.802 662 D CB 1.645 42.486 40.800 0.068 0.000 1.319 662 D HN -0.147 nan 8.370 nan 0.000 0.528 663 P HA -0.030 nan 4.420 nan 0.000 0.220 663 P C 1.254 178.574 177.300 0.034 0.000 1.148 663 P CA 0.572 63.693 63.100 0.035 0.000 0.803 663 P CB 0.285 32.002 31.700 0.029 0.000 0.782 664 R N -0.038 120.477 120.500 0.025 0.000 2.280 664 R HA -0.002 4.334 4.340 -0.007 0.000 0.207 664 R C 2.055 178.361 176.300 0.011 0.000 1.043 664 R CA 1.330 57.440 56.100 0.017 0.000 1.006 664 R CB -0.641 29.667 30.300 0.013 0.000 0.885 664 R HN 0.321 nan 8.270 nan 0.000 0.467 665 S N 0.359 116.071 115.700 0.021 0.000 2.561 665 S HA -0.063 4.403 4.470 -0.007 0.000 0.225 665 S C 0.973 175.586 174.600 0.022 0.000 0.977 665 S CA 0.171 58.377 58.200 0.010 0.000 0.926 665 S CB -0.134 63.080 63.200 0.024 0.000 0.769 665 S HN 0.096 nan 8.310 nan 0.000 0.533 666 N N 1.810 120.544 118.700 0.057 0.000 3.178 666 N HA 0.232 4.968 4.740 -0.007 0.000 0.300 666 N C 0.618 176.174 175.510 0.077 0.000 1.242 666 N CA -0.164 52.960 53.050 0.124 0.000 1.192 666 N CB -0.660 37.914 38.487 0.146 0.000 1.463 666 N HN 0.430 nan 8.380 nan 0.000 0.539 667 L N -0.409 120.820 121.223 0.011 0.000 2.141 667 L HA -0.049 4.287 4.340 -0.007 0.000 0.209 667 L C 1.509 178.493 176.870 0.191 0.000 1.094 667 L CA 0.772 55.579 54.840 -0.054 0.000 0.763 667 L CB -0.069 41.665 42.059 -0.542 0.000 0.908 667 L HN 0.325 nan 8.230 nan 0.000 0.437 668 S N -1.127 114.675 115.700 0.169 0.000 2.575 668 S HA 0.024 4.490 4.470 -0.007 0.000 0.215 668 S C 0.454 174.977 174.600 -0.128 0.000 0.966 668 S CA -0.143 58.134 58.200 0.129 0.000 0.911 668 S CB 0.138 63.334 63.200 -0.007 0.000 0.780 668 S HN 0.394 nan 8.310 nan 0.000 0.514 669 Q N -0.518 119.271 119.800 -0.018 0.000 2.487 669 Q HA -0.194 4.142 4.340 -0.007 0.000 0.279 669 Q C -1.071 174.920 176.000 -0.014 0.000 1.228 669 Q CA 0.324 56.124 55.803 -0.005 0.000 0.873 669 Q CB -2.084 26.650 28.738 -0.006 0.000 1.260 669 Q HN 0.594 nan 8.270 nan 0.000 0.471 670 W N 0.883 122.241 121.300 0.096 0.000 2.231 670 W HA 0.085 4.744 4.660 -0.003 0.000 0.341 670 W C 1.066 177.616 176.519 0.052 0.000 1.298 670 W CA -0.205 57.187 57.345 0.078 0.000 1.266 670 W CB 0.318 29.822 29.460 0.073 0.000 1.172 670 W HN 0.217 nan 8.180 nan 0.000 0.568 671 L N 5.161 126.555 121.223 0.284 0.000 2.648 671 L HA 0.383 4.719 4.340 -0.007 0.000 0.238 671 L C 0.989 177.944 176.870 0.141 0.000 1.316 671 L CA -0.048 54.893 54.840 0.168 0.000 1.241 671 L CB -1.507 40.627 42.059 0.124 0.000 1.499 671 L HN 0.793 nan 8.230 nan 0.000 0.411 672 G N 0.816 109.698 108.800 0.137 0.000 2.710 672 G HA2 0.135 4.091 3.960 -0.007 0.000 0.668 672 G HA3 0.135 4.091 3.960 -0.007 0.000 0.668 672 G C -0.882 173.983 174.900 -0.057 0.000 1.320 672 G CA -0.399 44.723 45.100 0.036 0.000 0.860 672 G HN 0.727 nan 8.290 nan 0.000 0.538 673 A N -1.261 121.436 122.820 -0.203 0.000 2.569 673 A HA 0.996 5.312 4.320 -0.007 0.000 0.290 673 A C -0.213 177.061 177.584 -0.517 0.000 1.136 673 A CA 0.439 52.176 52.037 -0.499 0.000 0.710 673 A CB 1.869 20.374 19.000 -0.826 0.000 1.303 673 A HN 1.757 nan 8.150 nan 0.000 0.413 674 T N 0.804 114.881 114.554 -0.795 0.000 2.841 674 T HA 0.567 4.913 4.350 -0.007 0.000 0.285 674 T C -0.932 173.395 174.700 -0.623 0.000 0.991 674 T CA -0.282 61.427 62.100 -0.652 0.000 0.966 674 T CB 1.220 69.603 68.868 -0.809 0.000 0.962 674 T HN 0.590 nan 8.240 nan 0.000 0.438 675 V N 4.047 123.783 119.914 -0.298 0.000 2.513 675 V HA 0.661 4.776 4.120 -0.007 0.000 0.299 675 V C -0.859 175.274 176.094 0.065 0.000 1.035 675 V CA -0.889 61.349 62.300 -0.104 0.000 0.889 675 V CB 1.573 33.396 31.823 -0.000 0.000 0.988 675 V HN 0.852 nan 8.190 nan 0.000 0.440 676 F N 7.127 127.075 119.950 -0.003 0.000 2.529 676 F HA 0.749 5.272 4.527 -0.007 0.000 0.320 676 F C -2.429 173.422 175.800 0.084 0.000 1.118 676 F CA -2.402 55.619 58.000 0.035 0.000 0.915 676 F CB 2.618 41.642 39.000 0.039 0.000 1.161 676 F HN 0.327 nan 8.300 nan 0.000 0.445 677 P HA 0.192 nan 4.420 nan 0.000 0.272 677 P C -1.047 176.022 177.300 -0.385 0.000 1.223 677 P CA -0.286 62.180 63.100 -1.057 0.000 0.784 677 P CB 0.818 32.045 31.700 -0.788 0.000 0.923 678 A N 1.551 124.206 122.820 -0.276 0.000 2.540 678 A HA 0.390 4.706 4.320 -0.007 0.000 0.239 678 A C 1.537 179.062 177.584 -0.099 0.000 1.061 678 A CA 0.922 52.896 52.037 -0.106 0.000 0.758 678 A CB -1.539 17.431 19.000 -0.051 0.000 0.991 678 A HN 0.901 nan 8.150 nan 0.000 0.502 679 G N 0.953 109.717 108.800 -0.060 0.000 2.241 679 G HA2 0.121 4.077 3.960 -0.007 0.000 0.244 679 G HA3 0.121 4.077 3.960 -0.007 0.000 0.244 679 G C 0.745 175.621 174.900 -0.041 0.000 0.998 679 G CA 0.504 45.576 45.100 -0.048 0.000 0.621 679 G HN 2.313 nan 8.290 nan 0.000 0.519 680 A N 0.497 123.291 122.820 -0.044 0.000 2.531 680 A HA 0.535 4.851 4.320 -0.007 0.000 0.236 680 A C 0.889 178.484 177.584 0.017 0.000 1.062 680 A CA 1.643 53.673 52.037 -0.012 0.000 0.760 680 A CB 0.177 19.184 19.000 0.012 0.000 0.995 680 A HN 1.495 nan 8.150 nan 0.000 0.501 681 T N 0.912 115.462 114.554 -0.006 0.000 2.907 681 T HA 0.295 4.641 4.350 -0.007 0.000 0.298 681 T C 1.650 176.351 174.700 0.001 0.000 1.017 681 T CA 0.340 62.417 62.100 -0.037 0.000 1.118 681 T CB 0.237 69.054 68.868 -0.085 0.000 0.948 681 T HN 0.982 nan 8.240 nan 0.000 0.531 682 T N 2.646 117.186 114.554 -0.022 0.000 3.035 682 T HA 0.039 4.385 4.350 -0.007 0.000 0.268 682 T C 2.275 176.892 174.700 -0.138 0.000 1.109 682 T CA 0.766 62.903 62.100 0.061 0.000 1.119 682 T CB -0.468 68.401 68.868 0.002 0.000 0.900 682 T HN 0.703 nan 8.240 nan 0.000 0.503 683 A N 2.273 124.850 122.820 -0.405 0.000 1.971 683 A HA -0.076 4.240 4.320 -0.007 0.000 0.222 683 A C 2.338 179.705 177.584 -0.363 0.000 1.182 683 A CA 1.727 53.386 52.037 -0.629 0.000 0.649 683 A CB -1.139 17.479 19.000 -0.638 0.000 0.818 683 A HN 0.599 nan 8.150 nan 0.000 0.458 684 L N -2.375 118.695 121.223 -0.255 0.000 2.129 684 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 684 L C 1.942 178.521 176.870 -0.484 0.000 1.087 684 L CA 1.362 55.972 54.840 -0.383 0.000 0.757 684 L CB -0.490 41.169 42.059 -0.667 0.000 0.896 684 L HN 0.474 nan 8.230 nan 0.000 0.434 685 F N -1.455 118.471 119.950 -0.040 0.000 2.727 685 F HA 0.136 4.659 4.527 -0.006 0.000 0.302 685 F C 1.414 177.291 175.800 0.129 0.000 1.097 685 F CA -0.204 57.793 58.000 -0.004 0.000 1.330 685 F CB -0.110 38.740 39.000 -0.251 0.000 1.084 685 F HN -0.194 nan 8.300 nan 0.000 0.578 686 S N 1.475 117.292 115.700 0.194 0.000 2.565 686 S HA 0.238 4.704 4.470 -0.007 0.000 0.276 686 S C -2.251 172.642 174.600 0.489 0.000 1.326 686 S CA -1.201 57.153 58.200 0.256 0.000 1.045 686 S CB 0.727 64.022 63.200 0.159 0.000 0.918 686 S HN -0.180 nan 8.310 nan 0.000 0.505 687 P HA -0.074 nan 4.420 nan 0.000 0.263 687 P C 0.043 177.512 177.300 0.281 0.000 1.175 687 P CA 0.022 63.331 63.100 0.348 0.000 0.761 687 P CB 0.263 32.051 31.700 0.147 0.000 0.794 688 N N 5.227 124.028 118.700 0.168 0.000 2.292 688 N HA -0.089 4.647 4.740 -0.007 0.000 0.258 688 N C -1.201 174.166 175.510 -0.238 0.000 1.261 688 N CA -0.712 52.259 53.050 -0.131 0.000 0.845 688 N CB 0.541 39.031 38.487 0.004 0.000 1.064 688 N HN 0.264 nan 8.380 nan 0.000 0.471 689 P HA -0.107 nan 4.420 nan 0.000 0.220 689 P C 0.713 177.769 177.300 -0.407 0.000 1.152 689 P CA 1.337 64.151 63.100 -0.476 0.000 0.812 689 P CB -0.020 31.266 31.700 -0.690 0.000 0.792 690 Y N 0.921 121.091 120.300 -0.217 0.000 2.200 690 Y HA -0.010 4.536 4.550 -0.007 0.000 0.290 690 Y C 2.990 178.841 175.900 -0.083 0.000 1.137 690 Y CA 1.774 59.791 58.100 -0.137 0.000 1.163 690 Y CB -1.763 36.610 38.460 -0.145 0.000 0.988 690 Y HN -0.025 nan 8.280 nan 0.000 0.518 691 G N -1.341 107.506 108.800 0.079 0.000 2.422 691 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.218 691 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.218 691 G C 1.730 176.647 174.900 0.028 0.000 1.140 691 G CA 1.113 46.249 45.100 0.061 0.000 0.775 691 G HN 0.361 nan 8.290 nan 0.000 0.545 692 S N -0.259 115.440 115.700 -0.002 0.000 2.461 692 S HA 0.124 4.590 4.470 -0.007 0.000 0.228 692 S C 0.827 175.413 174.600 -0.023 0.000 1.005 692 S CA -0.450 57.745 58.200 -0.008 0.000 0.942 692 S CB -0.037 63.159 63.200 -0.006 0.000 0.776 692 S HN 0.234 nan 8.310 nan 0.000 0.514 693 L N 3.113 124.315 121.223 -0.035 0.000 2.584 693 L HA 0.076 4.412 4.340 -0.007 0.000 0.272 693 L C 0.368 177.227 176.870 -0.018 0.000 1.195 693 L CA 0.675 55.495 54.840 -0.033 0.000 0.920 693 L CB -0.651 41.389 42.059 -0.032 0.000 1.173 693 L HN 0.327 nan 8.230 nan 0.000 0.489 694 N N 0.248 118.935 118.700 -0.022 0.000 2.900 694 N HA -0.281 4.455 4.740 -0.007 0.000 0.240 694 N C 0.607 176.102 175.510 -0.024 0.000 0.953 694 N CA 1.180 54.217 53.050 -0.021 0.000 0.950 694 N CB -1.256 37.221 38.487 -0.016 0.000 1.102 694 N HN 0.872 nan 8.380 nan 0.000 0.593 695 T N -2.864 111.677 114.554 -0.022 0.000 3.003 695 T HA 0.340 4.686 4.350 -0.007 0.000 0.261 695 T C 0.455 175.138 174.700 -0.028 0.000 1.003 695 T CA -0.399 61.685 62.100 -0.026 0.000 0.917 695 T CB 0.620 69.479 68.868 -0.015 0.000 1.084 695 T HN 0.319 nan 8.240 nan 0.000 0.522 696 I N 2.938 123.492 120.570 -0.026 0.000 2.634 696 I HA 0.266 4.432 4.170 -0.007 0.000 0.284 696 I C -0.411 175.679 176.117 -0.045 0.000 1.124 696 I CA -0.023 61.259 61.300 -0.030 0.000 1.417 696 I CB 1.155 39.141 38.000 -0.024 0.000 1.396 696 I HN 0.077 nan 8.210 nan 0.000 0.571 697 T N 5.390 119.906 114.554 -0.062 0.000 2.771 697 T HA 0.229 4.575 4.350 -0.007 0.000 0.291 697 T C -0.244 174.412 174.700 -0.073 0.000 0.954 697 T CA -0.331 61.715 62.100 -0.089 0.000 1.045 697 T CB 0.624 69.393 68.868 -0.165 0.000 0.917 697 T HN 0.581 nan 8.240 nan 0.000 0.484 698 T N 5.147 119.668 114.554 -0.055 0.000 2.743 698 T HA 0.392 4.738 4.350 -0.007 0.000 0.293 698 T C 0.516 175.202 174.700 -0.024 0.000 0.945 698 T CA -0.568 61.512 62.100 -0.033 0.000 1.030 698 T CB 0.188 69.044 68.868 -0.019 0.000 0.912 698 T HN 0.336 nan 8.240 nan 0.000 0.483 699 L N 4.787 126.006 121.223 -0.006 0.000 2.436 699 L HA 0.318 4.654 4.340 -0.007 0.000 0.265 699 L C -1.880 175.050 176.870 0.100 0.000 1.168 699 L CA -2.304 52.568 54.840 0.053 0.000 0.815 699 L CB -0.023 42.082 42.059 0.077 0.000 1.109 699 L HN 0.313 nan 8.230 nan 0.000 0.462 700 P HA -0.042 nan 4.420 nan 0.000 0.261 700 P C 0.087 177.499 177.300 0.186 0.000 1.173 700 P CA 0.416 63.615 63.100 0.164 0.000 0.760 700 P CB 0.554 32.377 31.700 0.204 0.000 0.783 701 S N 2.484 118.259 115.700 0.124 0.000 2.428 701 S HA -0.037 4.429 4.470 -0.007 0.000 0.230 701 S C 1.148 175.820 174.600 0.121 0.000 1.014 701 S CA 0.266 58.527 58.200 0.101 0.000 0.957 701 S CB -0.749 62.489 63.200 0.063 0.000 0.784 701 S HN 0.559 nan 8.310 nan 0.000 0.499 702 I N -0.148 120.505 120.570 0.140 0.000 2.556 702 I HA 0.441 4.607 4.170 -0.007 0.000 0.284 702 I C 0.831 177.097 176.117 0.248 0.000 1.114 702 I CA -0.596 60.786 61.300 0.137 0.000 1.418 702 I CB 0.815 38.870 38.000 0.091 0.000 1.394 702 I HN -0.024 nan 8.210 nan 0.000 0.552 703 A N 4.336 127.269 122.820 0.189 0.000 2.291 703 A HA 0.091 4.407 4.320 -0.007 0.000 0.220 703 A C 1.502 179.192 177.584 0.177 0.000 1.262 703 A CA 0.634 52.832 52.037 0.268 0.000 0.867 703 A CB -0.754 18.297 19.000 0.085 0.000 0.888 703 A HN 0.942 nan 8.150 nan 0.000 0.487 704 S N -1.999 113.753 115.700 0.087 0.000 2.780 704 S HA 0.283 4.749 4.470 -0.007 0.000 0.248 704 S C -0.378 174.285 174.600 0.104 0.000 1.036 704 S CA 0.165 58.356 58.200 -0.014 0.000 1.061 704 S CB 0.186 63.355 63.200 -0.051 0.000 1.037 704 S HN 0.250 nan 8.310 nan 0.000 0.584 705 D N 1.319 121.709 120.400 -0.018 0.000 2.584 705 D HA 0.234 4.870 4.640 -0.007 0.000 0.238 705 D C -0.456 175.832 176.300 -0.020 0.000 1.302 705 D CA -0.458 53.479 54.000 -0.105 0.000 0.884 705 D CB -0.030 40.767 40.800 -0.005 0.000 1.456 705 D HN 0.482 nan 8.370 nan 0.000 0.528 706 W N 2.639 124.090 121.300 0.250 0.000 2.467 706 W HA 0.293 4.952 4.660 -0.001 0.000 0.369 706 W C -0.324 176.368 176.519 0.288 0.000 0.938 706 W CA -0.830 56.649 57.345 0.225 0.000 1.845 706 W CB -1.007 28.579 29.460 0.210 0.000 1.167 706 W HN 0.145 nan 8.180 nan 0.000 0.558 707 Y N 3.133 123.504 120.300 0.118 0.000 2.810 707 Y HA 0.150 4.699 4.550 -0.002 0.000 0.332 707 Y C -0.146 175.902 175.900 0.246 0.000 1.243 707 Y CA 0.709 58.949 58.100 0.233 0.000 1.537 707 Y CB 0.688 39.168 38.460 0.034 0.000 1.265 707 Y HN -0.143 nan 8.280 nan 0.000 0.572 708 V N 9.300 128.965 119.914 -0.415 0.000 2.407 708 V HA 0.310 4.426 4.120 -0.007 0.000 0.291 708 V C -2.166 173.548 176.094 -0.632 0.000 1.018 708 V CA -2.177 59.871 62.300 -0.420 0.000 0.842 708 V CB 1.471 33.034 31.823 -0.434 0.000 0.996 708 V HN 0.714 nan 8.190 nan 0.000 0.426 709 P HA 0.044 nan 4.420 nan 0.000 0.266 709 P C 0.972 178.219 177.300 -0.089 0.000 1.195 709 P CA 0.002 63.049 63.100 -0.088 0.000 0.768 709 P CB 0.566 32.313 31.700 0.079 0.000 0.838 710 E N 1.769 121.947 120.200 -0.037 0.000 2.114 710 E HA -0.283 4.063 4.350 -0.007 0.000 0.199 710 E C 1.549 178.219 176.600 0.118 0.000 1.008 710 E CA 2.005 58.407 56.400 0.004 0.000 0.810 710 E CB -0.889 28.771 29.700 -0.066 0.000 0.739 710 E HN 0.416 nan 8.360 nan 0.000 0.456 711 S N 0.757 116.506 115.700 0.081 0.000 2.440 711 S HA -0.155 4.311 4.470 -0.007 0.000 0.238 711 S C 1.426 176.049 174.600 0.038 0.000 1.010 711 S CA 1.312 59.555 58.200 0.072 0.000 0.972 711 S CB -0.302 62.931 63.200 0.056 0.000 0.774 711 S HN 0.280 nan 8.310 nan 0.000 0.501 712 N N 0.669 119.374 118.700 0.010 0.000 2.205 712 N HA 0.364 5.099 4.740 -0.007 0.000 0.201 712 N C -0.146 175.332 175.510 -0.054 0.000 1.128 712 N CA -0.034 53.002 53.050 -0.022 0.000 0.867 712 N CB -0.071 38.397 38.487 -0.031 0.000 0.996 712 N HN 0.421 nan 8.380 nan 0.000 0.503 713 L N 0.457 121.659 121.223 -0.036 0.000 2.461 713 L HA 0.074 4.410 4.340 -0.007 0.000 0.272 713 L C 1.725 178.574 176.870 -0.035 0.000 1.197 713 L CA -0.328 54.480 54.840 -0.053 0.000 0.836 713 L CB 0.954 43.043 42.059 0.050 0.000 1.105 713 L HN -0.161 nan 8.230 nan 0.000 0.477 714 V N 0.482 120.358 119.914 -0.064 0.000 2.283 714 V HA -0.088 4.028 4.120 -0.007 0.000 0.243 714 V C 0.954 176.987 176.094 -0.101 0.000 1.039 714 V CA 1.999 64.257 62.300 -0.070 0.000 1.016 714 V CB -0.369 31.417 31.823 -0.061 0.000 0.650 714 V HN 1.009 nan 8.190 nan 0.000 0.449 715 T N -1.481 113.016 114.554 -0.095 0.000 2.864 715 T HA 0.698 5.044 4.350 -0.007 0.000 0.299 715 T C -1.119 173.541 174.700 -0.067 0.000 1.166 715 T CA -0.566 61.434 62.100 -0.166 0.000 1.007 715 T CB 2.568 71.375 68.868 -0.101 0.000 1.219 715 T HN 0.409 nan 8.240 nan 0.000 0.506 716 Y N -2.353 117.928 120.300 -0.032 0.000 2.713 716 Y HA 0.752 5.299 4.550 -0.006 0.000 0.335 716 Y C -1.033 174.856 175.900 -0.018 0.000 1.222 716 Y CA -1.348 56.731 58.100 -0.035 0.000 1.061 716 Y CB 0.522 38.952 38.460 -0.051 0.000 1.314 716 Y HN 0.746 nan 8.280 nan 0.000 0.453 717 T N 2.018 116.736 114.554 0.273 0.000 2.859 717 T HA 0.454 4.800 4.350 -0.007 0.000 0.281 717 T C -1.053 173.764 174.700 0.194 0.000 1.005 717 T CA -0.882 61.346 62.100 0.214 0.000 1.025 717 T CB 1.279 70.230 68.868 0.138 0.000 0.977 717 T HN 0.665 nan 8.240 nan 0.000 0.458 718 K N 2.645 123.140 120.400 0.158 0.000 2.206 718 K HA 0.620 4.936 4.320 -0.007 0.000 0.264 718 K C -1.312 175.234 176.600 -0.089 0.000 0.967 718 K CA -0.668 55.594 56.287 -0.041 0.000 0.844 718 K CB 0.643 33.122 32.500 -0.035 0.000 1.099 718 K HN 0.437 nan 8.250 nan 0.000 0.441 719 I N 3.675 124.147 120.570 -0.163 0.000 2.474 719 I HA 0.252 4.418 4.170 -0.007 0.000 0.294 719 I C -0.328 175.711 176.117 -0.131 0.000 1.005 719 I CA -0.692 60.572 61.300 -0.060 0.000 1.113 719 I CB 1.638 39.665 38.000 0.046 0.000 1.289 719 I HN 0.536 nan 8.210 nan 0.000 0.436 720 H N 6.273 125.439 119.070 0.161 0.000 2.467 720 H HA 0.607 5.159 4.556 -0.007 0.000 0.326 720 H C -0.813 174.656 175.328 0.235 0.000 1.094 720 H CA -0.255 55.870 56.048 0.130 0.000 1.253 720 H CB 1.600 31.393 29.762 0.053 0.000 1.439 720 H HN 0.554 nan 8.280 nan 0.000 0.479 721 F N -0.204 119.825 119.950 0.131 0.000 2.923 721 F HA 0.566 5.088 4.527 -0.008 0.000 0.323 721 F C -1.482 174.373 175.800 0.091 0.000 1.189 721 F CA -1.297 56.767 58.000 0.107 0.000 0.930 721 F CB 1.834 40.896 39.000 0.104 0.000 1.414 721 F HN 0.218 nan 8.300 nan 0.000 0.496 722 K N 2.489 123.011 120.400 0.203 0.000 2.507 722 K HA 0.564 4.880 4.320 -0.007 0.000 0.252 722 K C -3.200 173.571 176.600 0.286 0.000 0.943 722 K CA -1.862 54.458 56.287 0.055 0.000 0.808 722 K CB 2.359 34.886 32.500 0.044 0.000 1.142 722 K HN 0.524 nan 8.250 nan 0.000 0.426 723 P HA 0.235 nan 4.420 nan 0.000 0.281 723 P C -0.721 176.676 177.300 0.162 0.000 1.281 723 P CA -0.410 62.874 63.100 0.307 0.000 0.811 723 P CB 1.641 33.541 31.700 0.332 0.000 1.154 724 T N -2.047 112.604 114.554 0.162 0.000 2.905 724 T HA 0.768 5.114 4.350 -0.007 0.000 0.283 724 T C -0.228 174.539 174.700 0.111 0.000 1.031 724 T CA -0.188 61.976 62.100 0.107 0.000 1.002 724 T CB 0.709 69.631 68.868 0.090 0.000 1.200 724 T HN 0.765 nan 8.240 nan 0.000 0.560 725 G N 0.298 109.144 108.800 0.077 0.000 2.323 725 G HA2 0.373 4.329 3.960 -0.007 0.000 0.291 725 G HA3 0.373 4.329 3.960 -0.007 0.000 0.291 725 G C -1.050 173.882 174.900 0.053 0.000 1.278 725 G CA -0.490 44.655 45.100 0.075 0.000 0.860 725 G HN 0.791 nan 8.290 nan 0.000 0.504 726 S N -0.105 115.631 115.700 0.061 0.000 2.552 726 S HA 0.107 4.573 4.470 -0.007 0.000 0.289 726 S C 1.470 176.091 174.600 0.035 0.000 1.304 726 S CA 0.549 58.779 58.200 0.050 0.000 1.063 726 S CB 1.521 64.761 63.200 0.068 0.000 0.848 726 S HN 0.762 nan 8.310 nan 0.000 0.499 727 Q N 2.376 122.191 119.800 0.025 0.000 2.096 727 Q HA -0.271 4.065 4.340 -0.007 0.000 0.204 727 Q C 2.232 178.239 176.000 0.013 0.000 0.982 727 Q CA 1.911 57.724 55.803 0.016 0.000 0.850 727 Q CB -0.171 28.575 28.738 0.012 0.000 0.901 727 Q HN 0.889 nan 8.270 nan 0.000 0.422 728 Q N -0.350 119.461 119.800 0.017 0.000 2.364 728 Q HA -0.130 4.206 4.340 -0.007 0.000 0.207 728 Q C 1.710 177.716 176.000 0.011 0.000 0.970 728 Q CA 1.001 56.812 55.803 0.013 0.000 0.888 728 Q CB -0.171 28.576 28.738 0.016 0.000 0.951 728 Q HN 0.463 nan 8.270 nan 0.000 0.469 729 L N 0.045 121.277 121.223 0.016 0.000 2.291 729 L HA -0.066 4.270 4.340 -0.007 0.000 0.214 729 L C 0.486 177.337 176.870 -0.031 0.000 1.120 729 L CA 0.289 55.126 54.840 -0.005 0.000 0.799 729 L CB -0.190 41.864 42.059 -0.009 0.000 0.925 729 L HN 0.274 nan 8.230 nan 0.000 0.446 730 Q N 0.252 120.040 119.800 -0.020 0.000 2.468 730 Q HA -0.189 4.147 4.340 -0.007 0.000 0.289 730 Q C -0.275 175.701 176.000 -0.040 0.000 1.299 730 Q CA 0.692 56.481 55.803 -0.025 0.000 0.838 730 Q CB -2.162 26.560 28.738 -0.026 0.000 1.195 730 Q HN 0.445 nan 8.270 nan 0.000 0.456 731 L N -0.439 120.759 121.223 -0.042 0.000 2.455 731 L HA 0.116 4.452 4.340 -0.007 0.000 0.272 731 L C 1.371 178.213 176.870 -0.048 0.000 1.174 731 L CA 0.905 55.708 54.840 -0.061 0.000 0.869 731 L CB 0.655 42.684 42.059 -0.050 0.000 1.130 731 L HN 0.386 nan 8.230 nan 0.000 0.474 732 A N 2.133 124.912 122.820 -0.069 0.000 2.026 732 A HA 0.349 4.665 4.320 -0.007 0.000 0.198 732 A C 0.597 178.132 177.584 -0.081 0.000 1.390 732 A CA 0.744 52.745 52.037 -0.059 0.000 0.915 732 A CB 0.351 19.317 19.000 -0.057 0.000 0.974 732 A HN 0.689 nan 8.150 nan 0.000 0.477 733 S N -2.655 112.963 115.700 -0.136 0.000 2.661 733 S HA 0.681 5.147 4.470 -0.007 0.000 0.268 733 S C -0.465 173.903 174.600 -0.386 0.000 1.162 733 S CA -0.066 58.005 58.200 -0.216 0.000 0.817 733 S CB 0.911 64.025 63.200 -0.144 0.000 1.141 733 S HN 1.594 nan 8.310 nan 0.000 0.477 734 G N -0.327 108.069 108.800 -0.674 0.000 2.703 734 G HA2 0.612 4.568 3.960 -0.007 0.000 0.294 734 G HA3 0.612 4.568 3.960 -0.007 0.000 0.294 734 G C -2.143 172.234 174.900 -0.872 0.000 1.451 734 G CA -0.696 43.773 45.100 -1.051 0.000 0.869 734 G HN 0.722 nan 8.290 nan 0.000 0.516 735 E N -0.359 119.621 120.200 -0.367 0.000 2.266 735 E HA 0.556 4.902 4.350 -0.007 0.000 0.268 735 E C -1.488 175.124 176.600 0.019 0.000 0.879 735 E CA -0.896 55.416 56.400 -0.145 0.000 0.762 735 E CB 3.114 32.692 29.700 -0.203 0.000 1.199 735 E HN 0.328 nan 8.360 nan 0.000 0.422 736 L N 2.952 124.135 121.223 -0.066 0.000 2.381 736 L HA 0.421 4.757 4.340 -0.007 0.000 0.274 736 L C -1.225 175.405 176.870 -0.401 0.000 0.988 736 L CA -0.898 53.722 54.840 -0.367 0.000 0.824 736 L CB 1.754 43.552 42.059 -0.434 0.000 1.263 736 L HN 0.386 nan 8.230 nan 0.000 0.410 737 V N 3.320 122.946 119.914 -0.480 0.000 2.427 737 V HA 0.734 4.850 4.120 -0.007 0.000 0.286 737 V C -0.451 175.443 176.094 -0.334 0.000 1.034 737 V CA -0.642 61.380 62.300 -0.463 0.000 0.893 737 V CB 1.401 32.761 31.823 -0.772 0.000 0.982 737 V HN 0.494 nan 8.190 nan 0.000 0.452 738 V N 4.662 124.447 119.914 -0.216 0.000 2.334 738 V HA 0.835 4.951 4.120 -0.007 0.000 0.281 738 V C 0.520 176.592 176.094 -0.036 0.000 1.016 738 V CA 0.133 62.301 62.300 -0.221 0.000 0.832 738 V CB 0.945 32.583 31.823 -0.308 0.000 0.999 738 V HN 1.323 nan 8.190 nan 0.000 0.439 739 A N 4.113 126.938 122.820 0.008 0.000 2.371 739 A HA 0.922 5.238 4.320 -0.007 0.000 0.311 739 A C 0.099 177.687 177.584 0.006 0.000 1.068 739 A CA -0.423 51.645 52.037 0.052 0.000 0.744 739 A CB 1.499 20.544 19.000 0.075 0.000 1.239 739 A HN 1.224 nan 8.150 nan 0.000 0.435 740 A N 1.039 123.855 122.820 -0.008 0.000 2.440 740 A HA 0.658 4.974 4.320 -0.007 0.000 0.251 740 A C 0.463 178.039 177.584 -0.012 0.000 1.089 740 A CA 0.576 52.604 52.037 -0.014 0.000 0.779 740 A CB -0.032 18.973 19.000 0.007 0.000 1.022 740 A HN 2.389 nan 8.150 nan 0.000 0.492 741 A N 2.488 125.305 122.820 -0.005 0.000 2.566 741 A HA 0.847 5.163 4.320 -0.007 0.000 0.292 741 A C -0.543 177.034 177.584 -0.012 0.000 1.112 741 A CA -0.557 51.469 52.037 -0.018 0.000 0.707 741 A CB 1.377 20.378 19.000 0.002 0.000 1.302 741 A HN 1.187 nan 8.150 nan 0.000 0.409 742 K N -0.472 119.914 120.400 -0.023 0.000 2.512 742 K HA 0.792 5.108 4.320 -0.007 0.000 0.263 742 K C -1.051 175.533 176.600 -0.026 0.000 0.966 742 K CA -0.499 55.777 56.287 -0.018 0.000 0.851 742 K CB 2.036 34.529 32.500 -0.012 0.000 1.395 742 K HN 0.625 nan 8.250 nan 0.000 0.440 743 S N 0.861 116.546 115.700 -0.025 0.000 2.513 743 S HA 0.440 4.906 4.470 -0.007 0.000 0.299 743 S C -2.114 172.484 174.600 -0.004 0.000 1.087 743 S CA -1.813 56.377 58.200 -0.017 0.000 1.012 743 S CB 1.366 64.543 63.200 -0.039 0.000 1.044 743 S HN 0.566 nan 8.310 nan 0.000 0.485 744 P HA -0.077 nan 4.420 nan 0.000 0.221 744 P C 1.409 178.714 177.300 0.009 0.000 1.145 744 P CA 0.839 63.944 63.100 0.007 0.000 0.795 744 P CB -0.230 31.478 31.700 0.014 0.000 0.775 745 V N -3.704 116.217 119.914 0.012 0.000 3.078 745 V HA -0.118 3.998 4.120 -0.007 0.000 0.265 745 V C 0.948 177.047 176.094 0.009 0.000 1.122 745 V CA 0.787 63.094 62.300 0.012 0.000 1.141 745 V CB -1.486 30.347 31.823 0.016 0.000 0.735 745 V HN 0.111 nan 8.190 nan 0.000 0.498 746 Q N 1.290 121.094 119.800 0.006 0.000 2.394 746 Q HA 0.251 4.587 4.340 -0.007 0.000 0.248 746 Q C 1.366 177.373 176.000 0.012 0.000 0.992 746 Q CA 0.675 56.485 55.803 0.012 0.000 0.888 746 Q CB 1.187 29.933 28.738 0.013 0.000 1.257 746 Q HN 0.680 nan 8.270 nan 0.000 0.462 747 T N -3.377 111.189 114.554 0.020 0.000 3.040 747 T HA 0.061 4.407 4.350 -0.007 0.000 0.250 747 T C 0.703 175.414 174.700 0.017 0.000 1.058 747 T CA 0.262 62.372 62.100 0.017 0.000 0.988 747 T CB 0.163 69.043 68.868 0.020 0.000 0.993 747 T HN 0.667 nan 8.240 nan 0.000 0.519 748 T N -1.133 113.440 114.554 0.031 0.000 2.926 748 T HA 0.558 4.904 4.350 -0.007 0.000 0.289 748 T C 0.138 174.816 174.700 -0.037 0.000 1.054 748 T CA -0.988 61.122 62.100 0.017 0.000 1.015 748 T CB 2.277 71.235 68.868 0.149 0.000 1.167 748 T HN -0.068 nan 8.240 nan 0.000 0.526 749 K N -0.298 120.002 120.400 -0.168 0.000 2.437 749 K HA 0.224 4.540 4.320 -0.007 0.000 0.198 749 K C -0.691 175.819 176.600 -0.151 0.000 1.024 749 K CA -0.232 55.956 56.287 -0.165 0.000 1.148 749 K CB -0.123 32.261 32.500 -0.194 0.000 0.860 749 K HN 0.466 nan 8.250 nan 0.000 0.515 750 Y N 1.841 122.143 120.300 0.003 0.000 2.442 750 Y HA 0.025 4.571 4.550 -0.007 0.000 0.330 750 Y C 0.533 176.443 175.900 0.017 0.000 1.129 750 Y CA -0.414 57.687 58.100 0.002 0.000 1.365 750 Y CB 0.438 38.847 38.460 -0.085 0.000 1.233 750 Y HN -0.021 nan 8.280 nan 0.000 0.529 751 E N 2.816 123.162 120.200 0.243 0.000 2.373 751 E HA 0.397 4.743 4.350 -0.007 0.000 0.263 751 E C -0.683 175.971 176.600 0.090 0.000 1.073 751 E CA -0.242 56.243 56.400 0.143 0.000 0.894 751 E CB 0.573 30.371 29.700 0.163 0.000 1.008 751 E HN 0.449 nan 8.360 nan 0.000 0.420 752 L N 1.636 122.880 121.223 0.034 0.000 2.298 752 L HA 0.578 4.914 4.340 -0.007 0.000 0.268 752 L C -0.149 176.700 176.870 -0.034 0.000 1.010 752 L CA -1.093 53.743 54.840 -0.006 0.000 0.812 752 L CB 0.842 42.892 42.059 -0.016 0.000 1.331 752 L HN 0.371 nan 8.230 nan 0.000 0.450 753 I N 0.645 121.180 120.570 -0.058 0.000 2.382 753 I HA 0.223 4.389 4.170 -0.007 0.000 0.285 753 I C -1.162 174.940 176.117 -0.025 0.000 1.007 753 I CA -0.480 60.756 61.300 -0.106 0.000 1.142 753 I CB 1.199 39.076 38.000 -0.206 0.000 1.289 753 I HN 0.385 nan 8.210 nan 0.000 0.453 754 Y N 7.662 127.887 120.300 -0.125 0.000 2.350 754 Y HA 0.550 5.096 4.550 -0.007 0.000 0.340 754 Y C -0.890 174.934 175.900 -0.127 0.000 1.006 754 Y CA -0.413 57.640 58.100 -0.077 0.000 1.166 754 Y CB 0.773 39.197 38.460 -0.060 0.000 1.168 754 Y HN 0.414 nan 8.280 nan 0.000 0.502 755 L N 7.211 128.173 121.223 -0.434 0.000 2.318 755 L HA 0.528 4.864 4.340 -0.007 0.000 0.277 755 L C 0.356 176.909 176.870 -0.527 0.000 1.008 755 L CA -0.740 53.838 54.840 -0.436 0.000 0.846 755 L CB 1.311 43.231 42.059 -0.231 0.000 1.220 755 L HN 0.874 nan 8.230 nan 0.000 0.423 756 G N 2.576 111.075 108.800 -0.501 0.000 2.335 756 G HA2 0.646 4.602 3.960 -0.007 0.000 0.316 756 G HA3 0.646 4.602 3.960 -0.007 0.000 0.316 756 G C -1.125 173.507 174.900 -0.447 0.000 1.129 756 G CA -0.200 44.730 45.100 -0.283 0.000 0.899 756 G HN 0.227 nan 8.290 nan 0.000 0.448 757 F N 0.703 120.428 119.950 -0.374 0.000 2.508 757 F HA 0.592 5.115 4.527 -0.005 0.000 0.325 757 F C 0.514 176.117 175.800 -0.329 0.000 1.090 757 F CA -0.600 57.126 58.000 -0.457 0.000 0.945 757 F CB 3.004 41.348 39.000 -1.093 0.000 1.156 757 F HN 0.242 nan 8.300 nan 0.000 0.463 758 T N 4.627 119.173 114.554 -0.014 0.000 2.890 758 T HA 0.550 4.896 4.350 -0.007 0.000 0.295 758 T C -0.686 173.975 174.700 -0.065 0.000 0.993 758 T CA -0.581 61.505 62.100 -0.023 0.000 0.979 758 T CB 0.632 69.486 68.868 -0.024 0.000 0.967 758 T HN 0.301 nan 8.240 nan 0.000 0.441 759 L N 2.775 123.946 121.223 -0.088 0.000 2.309 759 L HA 0.629 4.965 4.340 -0.007 0.000 0.282 759 L C 0.221 176.996 176.870 -0.159 0.000 1.036 759 L CA -0.940 53.801 54.840 -0.166 0.000 0.806 759 L CB 1.398 43.312 42.059 -0.242 0.000 1.220 759 L HN 0.351 nan 8.230 nan 0.000 0.429 760 K N 2.728 123.031 120.400 -0.162 0.000 2.244 760 K HA 0.427 4.743 4.320 -0.007 0.000 0.260 760 K C -0.988 175.539 176.600 -0.121 0.000 0.951 760 K CA -0.564 55.648 56.287 -0.124 0.000 0.826 760 K CB 1.526 33.964 32.500 -0.104 0.000 1.108 760 K HN 0.588 nan 8.250 nan 0.000 0.433 761 Q N 2.027 121.761 119.800 -0.110 0.000 2.266 761 Q HA 0.282 4.618 4.340 -0.007 0.000 0.261 761 Q C -0.557 175.402 176.000 -0.067 0.000 0.985 761 Q CA -1.114 54.632 55.803 -0.095 0.000 0.873 761 Q CB 1.339 30.011 28.738 -0.110 0.000 1.306 761 Q HN 0.522 nan 8.270 nan 0.000 0.447 762 N N 0.490 119.158 118.700 -0.053 0.000 2.416 762 N HA -0.067 4.669 4.740 -0.007 0.000 0.246 762 N C 0.938 176.426 175.510 -0.037 0.000 1.260 762 N CA 0.336 53.363 53.050 -0.039 0.000 0.897 762 N CB 0.842 39.311 38.487 -0.030 0.000 1.110 762 N HN 0.709 nan 8.380 nan 0.000 0.439 763 S N -0.191 115.492 115.700 -0.028 0.000 2.419 763 S HA -0.185 4.281 4.470 -0.007 0.000 0.235 763 S C 1.619 176.205 174.600 -0.022 0.000 1.019 763 S CA 1.368 59.554 58.200 -0.024 0.000 0.982 763 S CB -0.365 62.825 63.200 -0.017 0.000 0.789 763 S HN 0.635 nan 8.310 nan 0.000 0.490 764 S N 1.039 116.727 115.700 -0.020 0.000 2.603 764 S HA 0.344 4.810 4.470 -0.007 0.000 0.220 764 S C 1.062 175.651 174.600 -0.018 0.000 0.967 764 S CA -0.105 58.085 58.200 -0.016 0.000 0.920 764 S CB -0.789 62.404 63.200 -0.012 0.000 0.773 764 S HN 0.681 nan 8.310 nan 0.000 0.529 765 G N 2.136 110.920 108.800 -0.027 0.000 2.594 765 G HA2 0.404 4.360 3.960 -0.007 0.000 0.243 765 G HA3 0.404 4.360 3.960 -0.007 0.000 0.243 765 G C 0.153 175.037 174.900 -0.027 0.000 1.229 765 G CA 0.020 45.103 45.100 -0.029 0.000 0.843 765 G HN 0.487 nan 8.290 nan 0.000 0.578 766 T N -1.006 113.539 114.554 -0.015 0.000 2.904 766 T HA 0.228 4.574 4.350 -0.007 0.000 0.290 766 T C 0.464 175.152 174.700 -0.020 0.000 1.018 766 T CA -0.828 61.267 62.100 -0.009 0.000 1.075 766 T CB 1.219 70.091 68.868 0.008 0.000 0.986 766 T HN 0.450 nan 8.240 nan 0.000 0.523 767 N N 1.316 120.001 118.700 -0.025 0.000 2.399 767 N HA 0.075 4.810 4.740 -0.007 0.000 0.259 767 N C 0.296 175.793 175.510 -0.021 0.000 1.160 767 N CA -1.004 52.011 53.050 -0.058 0.000 0.946 767 N CB -0.328 38.142 38.487 -0.029 0.000 1.156 767 N HN 0.675 nan 8.380 nan 0.000 0.489 768 F N 3.617 123.400 119.950 -0.277 0.000 2.236 768 F HA -0.101 4.433 4.527 0.011 0.000 0.302 768 F C 0.850 176.684 175.800 0.057 0.000 1.073 768 F CA 1.246 59.127 58.000 -0.197 0.000 1.336 768 F CB 0.014 38.791 39.000 -0.372 0.000 1.040 768 F HN 0.491 nan 8.300 nan 0.000 0.507 769 F N -0.631 119.383 119.950 0.106 0.000 2.727 769 F HA 0.152 4.668 4.527 -0.018 0.000 0.302 769 F C 0.838 176.647 175.800 0.015 0.000 1.097 769 F CA -0.827 57.216 58.000 0.072 0.000 1.330 769 F CB -1.312 37.771 39.000 0.137 0.000 1.084 769 F HN -0.226 nan 8.300 nan 0.000 0.578 770 D N 3.510 123.989 120.400 0.131 0.000 2.371 770 D HA 0.037 4.672 4.640 -0.007 0.000 0.256 770 D C -1.437 174.885 176.300 0.035 0.000 1.193 770 D CA -1.720 52.321 54.000 0.069 0.000 0.881 770 D CB 1.579 42.398 40.800 0.032 0.000 1.143 770 D HN 0.001 nan 8.370 nan 0.000 0.473 771 P HA -0.124 nan 4.420 nan 0.000 0.221 771 P C 0.048 177.346 177.300 -0.004 0.000 1.145 771 P CA 1.130 64.236 63.100 0.009 0.000 0.795 771 P CB 0.270 31.975 31.700 0.010 0.000 0.775 772 N N -1.058 117.642 118.700 -0.001 0.000 2.205 772 N HA 0.224 4.960 4.740 -0.007 0.000 0.201 772 N C 0.517 176.020 175.510 -0.012 0.000 1.128 772 N CA -0.312 52.734 53.050 -0.007 0.000 0.867 772 N CB 0.162 38.647 38.487 -0.002 0.000 0.996 772 N HN 0.055 nan 8.380 nan 0.000 0.503 773 A N 0.742 123.552 122.820 -0.017 0.000 2.466 773 A HA 0.238 4.554 4.320 -0.007 0.000 0.238 773 A C 0.660 178.222 177.584 -0.037 0.000 1.074 773 A CA -0.170 51.852 52.037 -0.026 0.000 0.774 773 A CB 0.266 19.243 19.000 -0.038 0.000 1.015 773 A HN 0.193 nan 8.150 nan 0.000 0.498 774 S N 1.091 116.774 115.700 -0.029 0.000 2.546 774 S HA 0.063 4.529 4.470 -0.007 0.000 0.290 774 S C 1.327 175.902 174.600 -0.043 0.000 1.290 774 S CA 0.176 58.359 58.200 -0.029 0.000 1.069 774 S CB 0.315 63.504 63.200 -0.018 0.000 0.846 774 S HN 0.715 nan 8.310 nan 0.000 0.495 775 S N 3.031 118.712 115.700 -0.031 0.000 2.442 775 S HA -0.063 4.403 4.470 -0.007 0.000 0.236 775 S C 0.983 175.605 174.600 0.036 0.000 1.007 775 S CA 0.945 59.143 58.200 -0.005 0.000 0.965 775 S CB -0.246 62.964 63.200 0.018 0.000 0.773 775 S HN 0.788 nan 8.310 nan 0.000 0.504 776 D N 0.971 121.359 120.400 -0.019 0.000 2.349 776 D HA 0.120 4.756 4.640 -0.007 0.000 0.224 776 D C 0.287 176.595 176.300 0.013 0.000 1.029 776 D CA 0.089 54.055 54.000 -0.056 0.000 0.879 776 D CB -0.122 40.628 40.800 -0.083 0.000 0.906 776 D HN 0.355 nan 8.370 nan 0.000 0.528 777 L N 1.267 122.522 121.223 0.052 0.000 2.490 777 L HA 0.041 4.377 4.340 -0.007 0.000 0.274 777 L C 0.821 177.872 176.870 0.301 0.000 1.201 777 L CA 0.271 55.200 54.840 0.149 0.000 0.869 777 L CB 0.372 42.529 42.059 0.164 0.000 1.123 777 L HN -0.042 nan 8.230 nan 0.000 0.484 778 S N 2.129 117.993 115.700 0.273 0.000 2.579 778 S HA 0.789 5.255 4.470 -0.007 0.000 0.272 778 S C -0.846 173.806 174.600 0.087 0.000 1.141 778 S CA -0.947 57.363 58.200 0.184 0.000 0.843 778 S CB 1.961 65.204 63.200 0.072 0.000 1.122 778 S HN 0.415 nan 8.310 nan 0.000 0.468 779 F N 0.240 120.149 119.950 -0.068 0.000 2.579 779 F HA 0.949 5.470 4.527 -0.011 0.000 0.324 779 F C -1.285 174.502 175.800 -0.022 0.000 1.058 779 F CA -1.491 56.435 58.000 -0.122 0.000 0.944 779 F CB 1.404 40.225 39.000 -0.298 0.000 1.245 779 F HN 0.674 nan 8.300 nan 0.000 0.477 780 L N 2.548 123.933 121.223 0.269 0.000 2.580 780 L HA 0.506 4.842 4.340 -0.007 0.000 0.266 780 L C -0.426 176.606 176.870 0.271 0.000 0.955 780 L CA -0.141 54.818 54.840 0.198 0.000 0.886 780 L CB 1.638 43.755 42.059 0.096 0.000 1.263 780 L HN 1.066 nan 8.230 nan 0.000 0.406 781 T N 3.087 117.820 114.554 0.299 0.000 2.882 781 T HA 0.660 5.006 4.350 -0.007 0.000 0.287 781 T C -2.348 172.457 174.700 0.176 0.000 1.014 781 T CA -1.327 60.936 62.100 0.272 0.000 1.049 781 T CB 0.968 69.957 68.868 0.202 0.000 1.001 781 T HN 0.566 nan 8.240 nan 0.000 0.525 782 P HA 0.305 nan 4.420 nan 0.000 0.277 782 P C -2.829 174.525 177.300 0.089 0.000 1.276 782 P CA -1.792 61.378 63.100 0.117 0.000 0.788 782 P CB -1.025 30.753 31.700 0.130 0.000 1.114 783 P HA 0.278 nan 4.420 nan 0.000 0.274 783 P C -0.428 176.921 177.300 0.081 0.000 1.291 783 P CA 0.304 63.471 63.100 0.113 0.000 0.815 783 P CB -0.292 31.479 31.700 0.119 0.000 0.897 784 I N 6.816 127.421 120.570 0.058 0.000 2.371 784 I HA 0.269 4.435 4.170 -0.007 0.000 0.290 784 I C -1.787 174.421 176.117 0.153 0.000 1.028 784 I CA -2.304 59.003 61.300 0.012 0.000 1.345 784 I CB 0.912 38.777 38.000 -0.225 0.000 1.407 784 I HN 0.177 nan 8.210 nan 0.000 0.501 785 P HA 0.376 nan 4.420 nan 0.000 0.282 785 P C -1.168 176.295 177.300 0.271 0.000 1.249 785 P CA -0.196 62.981 63.100 0.127 0.000 0.806 785 P CB 0.989 32.736 31.700 0.078 0.000 0.984 786 F N -1.985 118.010 119.950 0.075 0.000 2.668 786 F HA 0.741 5.264 4.527 -0.006 0.000 0.309 786 F C -1.254 174.635 175.800 0.148 0.000 1.117 786 F CA -0.870 57.190 58.000 0.098 0.000 0.951 786 F CB 1.047 40.097 39.000 0.084 0.000 1.323 786 F HN 0.091 nan 8.300 nan 0.000 0.451 787 T N 1.794 116.552 114.554 0.339 0.000 2.893 787 T HA 0.688 5.034 4.350 -0.007 0.000 0.293 787 T C -1.727 173.202 174.700 0.383 0.000 1.027 787 T CA -0.703 61.527 62.100 0.216 0.000 0.988 787 T CB 1.704 70.633 68.868 0.103 0.000 1.043 787 T HN 0.855 nan 8.240 nan 0.000 0.461 788 Y N 0.467 120.854 120.300 0.145 0.000 2.656 788 Y HA 0.780 5.326 4.550 -0.006 0.000 0.334 788 Y C -1.875 174.091 175.900 0.111 0.000 1.179 788 Y CA -1.816 56.372 58.100 0.146 0.000 1.050 788 Y CB 0.609 39.187 38.460 0.197 0.000 1.308 788 Y HN 0.499 nan 8.280 nan 0.000 0.456 789 L N 2.935 124.293 121.223 0.226 0.000 2.313 789 L HA 0.745 5.081 4.340 -0.007 0.000 0.282 789 L C 0.435 177.434 176.870 0.215 0.000 1.092 789 L CA 0.539 55.465 54.840 0.143 0.000 0.831 789 L CB 0.457 42.628 42.059 0.187 0.000 1.159 789 L HN 0.993 nan 8.230 nan 0.000 0.442 790 G N 3.053 111.913 108.800 0.099 0.000 2.583 790 G HA2 0.212 4.168 3.960 -0.007 0.000 0.280 790 G HA3 0.212 4.168 3.960 -0.007 0.000 0.280 790 G C -1.103 173.975 174.900 0.295 0.000 1.376 790 G CA -0.502 44.715 45.100 0.194 0.000 1.043 790 G HN 0.436 nan 8.290 nan 0.000 0.538 791 Y N 0.059 120.409 120.300 0.084 0.000 2.411 791 Y HA 0.438 4.984 4.550 -0.007 0.000 0.333 791 Y C 0.215 176.198 175.900 0.138 0.000 1.186 791 Y CA 0.300 58.424 58.100 0.040 0.000 1.381 791 Y CB 0.570 39.042 38.460 0.020 0.000 1.273 791 Y HN 0.533 nan 8.280 nan 0.000 0.546 792 Y N -1.011 119.352 120.300 0.105 0.000 2.689 792 Y HA 0.622 5.168 4.550 -0.007 0.000 0.333 792 Y C -0.981 174.960 175.900 0.067 0.000 1.208 792 Y CA -1.720 56.417 58.100 0.061 0.000 1.055 792 Y CB 0.760 39.225 38.460 0.010 0.000 1.304 792 Y HN 0.401 nan 8.280 nan 0.000 0.455 793 Q N 0.000 119.932 119.800 0.219 0.000 2.315 793 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 793 Q CA 0.000 55.877 55.803 0.124 0.000 1.022 793 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481