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 1zyc_1_A DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQGAFG QVVKARNALD SRYYAIKKIR HTEEKLSTIL DATA SEQUENCE SEVMLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNX XXXXXXXXKK STLFIQMEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRDLKPMNI DATA SEQUENCE FIDESRNVKI GDFGLAKNXX XXXXXXXXXX XXXXXXXXXX XXXIGTAMYV DATA SEQUENCE ATEVLDGTGH YNEKIDMYSL GIIFFEMIYP FSTGMERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKM KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PVKHQDEV 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 592 S HA 0.000 nan 4.470 nan 0.000 0.327 592 S C 0.000 174.582 174.600 -0.029 0.000 1.055 592 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 592 S CB 0.000 63.201 63.200 0.001 0.000 0.593 593 L N 2.550 123.760 121.223 -0.021 0.000 2.331 593 L HA 0.657 4.996 4.340 -0.002 0.000 0.268 593 L C 1.319 178.135 176.870 -0.090 0.000 1.015 593 L CA -0.283 54.532 54.840 -0.041 0.000 0.807 593 L CB 0.883 42.947 42.059 0.008 0.000 1.293 593 L HN 0.364 nan 8.230 nan 0.000 0.451 594 R N 0.450 120.837 120.500 -0.189 0.000 2.154 594 R HA -0.307 4.032 4.340 -0.002 0.000 0.236 594 R C 1.843 178.069 176.300 -0.122 0.000 1.121 594 R CA 2.506 58.412 56.100 -0.323 0.000 0.915 594 R CB -0.806 29.001 30.300 -0.821 0.000 0.856 594 R HN 0.597 nan 8.270 nan 0.000 0.431 595 Y N 0.416 120.632 120.300 -0.140 0.000 2.069 595 Y HA -0.307 4.242 4.550 -0.002 0.000 0.278 595 Y C 2.179 178.182 175.900 0.172 0.000 1.175 595 Y CA 1.969 60.133 58.100 0.106 0.000 1.134 595 Y CB -0.915 37.427 38.460 -0.197 0.000 0.965 595 Y HN 0.353 nan 8.280 nan 0.000 0.498 596 A N -0.895 121.897 122.820 -0.047 0.000 1.930 596 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 596 A C 2.386 179.899 177.584 -0.119 0.000 1.175 596 A CA 2.023 53.994 52.037 -0.111 0.000 0.627 596 A CB -1.177 17.819 19.000 -0.007 0.000 0.815 596 A HN 0.563 nan 8.150 nan 0.000 0.443 597 S N -1.451 114.185 115.700 -0.106 0.000 2.527 597 S HA 0.019 4.488 4.470 -0.002 0.000 0.222 597 S C 0.588 175.074 174.600 -0.189 0.000 0.985 597 S CA 1.124 59.247 58.200 -0.129 0.000 0.921 597 S CB -0.049 63.078 63.200 -0.121 0.000 0.772 597 S HN 0.414 nan 8.310 nan 0.000 0.529 598 D N -0.575 119.684 120.400 -0.235 0.000 2.520 598 D HA 0.376 5.015 4.640 -0.002 0.000 0.223 598 D C -1.102 174.742 176.300 -0.759 0.000 1.186 598 D CA 0.017 53.736 54.000 -0.468 0.000 0.821 598 D CB 0.609 41.066 40.800 -0.572 0.000 1.072 598 D HN 0.368 nan 8.370 nan 0.000 0.518 599 F N 0.742 120.566 119.950 -0.209 0.000 2.573 599 F HA 0.327 4.853 4.527 -0.002 0.000 0.316 599 F C -0.032 175.639 175.800 -0.216 0.000 1.148 599 F CA -1.245 56.653 58.000 -0.170 0.000 0.940 599 F CB 1.878 40.814 39.000 -0.108 0.000 1.214 599 F HN -0.404 nan 8.300 nan 0.000 0.448 600 E N 2.765 123.009 120.200 0.073 0.000 2.167 600 E HA 0.182 4.531 4.350 -0.002 0.000 0.284 600 E C -0.520 176.155 176.600 0.126 0.000 1.016 600 E CA -0.295 56.131 56.400 0.044 0.000 0.817 600 E CB 0.890 30.609 29.700 0.032 0.000 1.080 600 E HN 0.611 nan 8.360 nan 0.000 0.397 601 E N 4.080 124.347 120.200 0.111 0.000 2.373 601 E HA 0.050 4.399 4.350 -0.002 0.000 0.267 601 E C 0.330 177.019 176.600 0.149 0.000 1.032 601 E CA -0.256 56.255 56.400 0.184 0.000 0.889 601 E CB 0.542 30.367 29.700 0.208 0.000 0.984 601 E HN 0.609 nan 8.360 nan 0.000 0.425 602 I N 1.813 122.474 120.570 0.152 0.000 3.345 602 I HA 0.335 4.504 4.170 -0.002 0.000 0.258 602 I C 0.672 176.833 176.117 0.073 0.000 1.134 602 I CA 0.556 61.921 61.300 0.108 0.000 1.457 602 I CB -0.570 37.489 38.000 0.099 0.000 1.425 602 I HN 0.574 nan 8.210 nan 0.000 0.461 603 A N 0.162 123.024 122.820 0.070 0.000 2.557 603 A HA 0.672 4.991 4.320 -0.002 0.000 0.292 603 A C -1.426 176.197 177.584 0.065 0.000 1.139 603 A CA -0.363 51.707 52.037 0.055 0.000 0.665 603 A CB 1.246 20.264 19.000 0.031 0.000 1.285 603 A HN -0.177 nan 8.150 nan 0.000 0.433 604 V N 0.858 120.803 119.914 0.052 0.000 2.483 604 V HA 0.391 4.510 4.120 -0.002 0.000 0.295 604 V C 0.526 176.648 176.094 0.047 0.000 1.035 604 V CA -0.193 62.136 62.300 0.049 0.000 0.896 604 V CB 1.239 33.083 31.823 0.036 0.000 0.986 604 V HN 0.755 nan 8.190 nan 0.000 0.447 605 L N 3.152 124.406 121.223 0.053 0.000 2.638 605 L HA 0.603 4.942 4.340 -0.002 0.000 0.232 605 L C 0.897 177.791 176.870 0.040 0.000 1.099 605 L CA 0.539 55.413 54.840 0.057 0.000 0.883 605 L CB 0.566 42.675 42.059 0.084 0.000 1.136 605 L HN 0.867 nan 8.230 nan 0.000 0.492 606 G N -0.319 108.498 108.800 0.028 0.000 2.341 606 G HA2 0.265 4.224 3.960 -0.002 0.000 0.300 606 G HA3 0.265 4.224 3.960 -0.002 0.000 0.300 606 G C -1.551 173.352 174.900 0.006 0.000 1.706 606 G CA -0.735 44.374 45.100 0.016 0.000 0.916 606 G HN -0.173 nan 8.290 nan 0.000 0.716 607 Q N -0.691 119.107 119.800 -0.003 0.000 2.316 607 Q HA 0.775 5.114 4.340 -0.002 0.000 0.215 607 Q C 0.757 176.752 176.000 -0.009 0.000 1.020 607 Q CA 0.866 56.661 55.803 -0.013 0.000 0.970 607 Q CB 1.475 30.200 28.738 -0.022 0.000 1.187 607 Q HN 1.250 nan 8.270 nan 0.000 0.546 608 G N -1.694 107.095 108.800 -0.018 0.000 2.623 608 G HA2 0.489 4.448 3.960 -0.002 0.000 0.290 608 G HA3 0.489 4.448 3.960 -0.002 0.000 0.290 608 G C -0.409 174.453 174.900 -0.063 0.000 1.437 608 G CA -0.253 44.845 45.100 -0.004 0.000 0.798 608 G HN 0.568 nan 8.290 nan 0.000 0.488 609 A N -0.593 122.149 122.820 -0.129 0.000 1.933 609 A HA 0.195 4.514 4.320 -0.002 0.000 0.218 609 A C 1.321 178.531 177.584 -0.623 0.000 1.175 609 A CA 1.753 53.502 52.037 -0.479 0.000 0.628 609 A CB -0.448 18.048 19.000 -0.839 0.000 0.814 609 A HN 0.705 nan 8.150 nan 0.000 0.444 610 F N -1.252 118.697 119.950 -0.001 0.000 2.698 610 F HA 0.530 5.056 4.527 -0.002 0.000 0.304 610 F C 0.920 176.700 175.800 -0.033 0.000 1.108 610 F CA 0.000 58.009 58.000 0.015 0.000 1.263 610 F CB 0.349 39.382 39.000 0.055 0.000 1.013 610 F HN 0.333 nan 8.300 nan 0.000 0.532 611 G N -0.110 108.731 108.800 0.069 0.000 2.340 611 G HA2 0.304 4.263 3.960 -0.002 0.000 0.300 611 G HA3 0.304 4.263 3.960 -0.002 0.000 0.300 611 G C -1.728 173.149 174.900 -0.039 0.000 1.488 611 G CA -1.021 44.068 45.100 -0.018 0.000 0.878 611 G HN -0.029 nan 8.290 nan 0.000 0.618 612 Q N -1.275 118.483 119.800 -0.070 0.000 2.169 612 Q HA 0.725 5.064 4.340 -0.002 0.000 0.234 612 Q C -0.520 175.436 176.000 -0.073 0.000 0.980 612 Q CA -0.907 54.865 55.803 -0.052 0.000 0.941 612 Q CB 2.458 31.175 28.738 -0.035 0.000 1.199 612 Q HN 0.380 nan 8.270 nan 0.000 0.496 613 V N 1.516 121.410 119.914 -0.033 0.000 2.448 613 V HA 0.549 4.668 4.120 -0.002 0.000 0.295 613 V C -0.746 175.354 176.094 0.009 0.000 1.025 613 V CA -0.564 61.721 62.300 -0.025 0.000 0.859 613 V CB 1.621 33.451 31.823 0.012 0.000 0.988 613 V HN 0.569 nan 8.190 nan 0.000 0.431 614 V N 2.687 122.613 119.914 0.020 0.000 2.888 614 V HA 0.669 4.788 4.120 -0.002 0.000 0.309 614 V C -0.635 175.529 176.094 0.116 0.000 1.114 614 V CA -1.103 61.239 62.300 0.071 0.000 0.940 614 V CB 1.918 33.792 31.823 0.085 0.000 1.021 614 V HN 0.878 nan 8.190 nan 0.000 0.426 615 K N 3.617 124.093 120.400 0.126 0.000 2.322 615 K HA 0.806 5.125 4.320 -0.002 0.000 0.283 615 K C -0.298 176.398 176.600 0.159 0.000 1.042 615 K CA 0.470 56.833 56.287 0.125 0.000 0.958 615 K CB 1.066 33.586 32.500 0.033 0.000 0.984 615 K HN 1.499 nan 8.250 nan 0.000 0.473 616 A N 4.083 127.051 122.820 0.248 0.000 2.587 616 A HA 0.488 4.807 4.320 -0.002 0.000 0.293 616 A C -1.379 176.478 177.584 0.455 0.000 1.087 616 A CA -0.967 51.275 52.037 0.341 0.000 0.692 616 A CB 1.496 20.734 19.000 0.396 0.000 1.291 616 A HN 0.827 nan 8.150 nan 0.000 0.407 617 R N 1.272 122.001 120.500 0.381 0.000 2.474 617 R HA 0.303 4.642 4.340 -0.002 0.000 0.295 617 R C -0.926 175.513 176.300 0.231 0.000 0.980 617 R CA -0.609 55.626 56.100 0.226 0.000 0.934 617 R CB 0.961 31.245 30.300 -0.028 0.000 1.101 617 R HN 0.853 nan 8.270 nan 0.000 0.469 618 N N 2.001 120.792 118.700 0.150 0.000 2.455 618 N HA 0.097 4.837 4.740 -0.002 0.000 0.280 618 N C 0.051 175.426 175.510 -0.226 0.000 1.055 618 N CA 0.097 53.041 53.050 -0.177 0.000 0.961 618 N CB 1.881 40.329 38.487 -0.064 0.000 1.121 618 N HN 0.707 nan 8.380 nan 0.000 0.476 619 A N 4.112 126.729 122.820 -0.337 0.000 2.239 619 A HA 0.037 4.356 4.320 -0.002 0.000 0.209 619 A C 1.649 179.115 177.584 -0.197 0.000 1.171 619 A CA 0.696 52.592 52.037 -0.235 0.000 0.768 619 A CB -0.144 18.712 19.000 -0.240 0.000 0.790 619 A HN 0.745 nan 8.150 nan 0.000 0.478 620 L N -1.062 120.040 121.223 -0.203 0.000 2.435 620 L HA 0.085 4.424 4.340 -0.002 0.000 0.195 620 L C 1.565 178.373 176.870 -0.104 0.000 1.072 620 L CA 0.901 55.651 54.840 -0.150 0.000 0.833 620 L CB -0.339 41.621 42.059 -0.165 0.000 1.081 620 L HN 0.442 nan 8.230 nan 0.000 0.485 621 D N -1.421 118.930 120.400 -0.082 0.000 2.369 621 D HA -0.007 4.632 4.640 -0.002 0.000 0.211 621 D C 0.638 176.896 176.300 -0.069 0.000 1.077 621 D CA 0.372 54.342 54.000 -0.049 0.000 0.842 621 D CB 0.544 41.347 40.800 0.005 0.000 0.947 621 D HN 0.081 nan 8.370 nan 0.000 0.509 622 S N -0.187 115.455 115.700 -0.097 0.000 3.521 622 S HA -0.216 4.253 4.470 -0.002 0.000 0.328 622 S C 0.340 174.802 174.600 -0.229 0.000 1.165 622 S CA 0.517 58.624 58.200 -0.155 0.000 0.941 622 S CB -1.370 61.741 63.200 -0.148 0.000 0.951 622 S HN 0.501 nan 8.310 nan 0.000 0.539 623 R N -0.554 119.858 120.500 -0.146 0.000 2.573 623 R HA 0.549 4.888 4.340 -0.002 0.000 0.272 623 R C -0.260 175.841 176.300 -0.332 0.000 1.009 623 R CA -0.515 55.412 56.100 -0.287 0.000 1.059 623 R CB 0.642 30.758 30.300 -0.307 0.000 1.112 623 R HN 0.285 nan 8.270 nan 0.000 0.517 624 Y N 0.610 120.693 120.300 -0.363 0.000 2.301 624 Y HA 0.263 4.812 4.550 -0.001 0.000 0.325 624 Y C -0.301 175.303 175.900 -0.493 0.000 1.203 624 Y CA -0.074 57.826 58.100 -0.334 0.000 1.255 624 Y CB 0.946 39.063 38.460 -0.571 0.000 1.232 624 Y HN 0.399 nan 8.280 nan 0.000 0.501 625 Y N -0.158 120.292 120.300 0.250 0.000 2.597 625 Y HA 0.631 5.180 4.550 -0.002 0.000 0.340 625 Y C -0.627 175.411 175.900 0.229 0.000 1.097 625 Y CA -1.584 56.677 58.100 0.268 0.000 1.037 625 Y CB 1.674 40.304 38.460 0.284 0.000 1.305 625 Y HN 0.556 nan 8.280 nan 0.000 0.463 626 A N 2.240 125.287 122.820 0.378 0.000 2.260 626 A HA 0.738 5.057 4.320 -0.002 0.000 0.314 626 A C -1.261 176.389 177.584 0.109 0.000 1.257 626 A CA -0.383 51.789 52.037 0.226 0.000 0.871 626 A CB -0.216 18.878 19.000 0.155 0.000 1.166 626 A HN 0.522 nan 8.150 nan 0.000 0.522 627 I N 2.437 123.035 120.570 0.047 0.000 2.354 627 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 627 I C 0.431 176.466 176.117 -0.136 0.000 0.989 627 I CA -0.044 61.208 61.300 -0.081 0.000 1.188 627 I CB 1.655 39.583 38.000 -0.120 0.000 1.342 627 I HN 0.551 nan 8.210 nan 0.000 0.457 628 K N 6.253 126.538 120.400 -0.192 0.000 2.156 628 K HA 0.491 4.810 4.320 -0.002 0.000 0.271 628 K C -0.815 175.569 176.600 -0.361 0.000 0.995 628 K CA -0.692 55.478 56.287 -0.194 0.000 0.890 628 K CB 0.986 33.415 32.500 -0.119 0.000 1.073 628 K HN 0.497 nan 8.250 nan 0.000 0.454 629 K N 4.388 124.563 120.400 -0.374 0.000 2.323 629 K HA 0.446 4.765 4.320 -0.002 0.000 0.259 629 K C -0.688 175.712 176.600 -0.333 0.000 0.947 629 K CA -0.782 55.158 56.287 -0.578 0.000 0.819 629 K CB 1.379 33.510 32.500 -0.616 0.000 1.109 629 K HN 0.356 nan 8.250 nan 0.000 0.429 630 I N 3.192 123.567 120.570 -0.326 0.000 2.439 630 I HA 0.327 4.496 4.170 -0.002 0.000 0.283 630 I C -0.284 175.768 176.117 -0.108 0.000 1.023 630 I CA -0.525 60.691 61.300 -0.141 0.000 1.100 630 I CB 1.421 39.346 38.000 -0.127 0.000 1.238 630 I HN 0.560 nan 8.210 nan 0.000 0.445 631 R N 4.832 125.333 120.500 0.001 0.000 2.393 631 R HA 0.676 5.015 4.340 -0.002 0.000 0.310 631 R C -1.240 175.157 176.300 0.161 0.000 0.968 631 R CA -0.346 55.776 56.100 0.037 0.000 0.867 631 R CB 1.304 31.617 30.300 0.022 0.000 1.124 631 R HN 0.743 nan 8.270 nan 0.000 0.450 632 H N -0.617 118.449 119.070 -0.007 0.000 2.864 632 H HA 0.057 4.612 4.556 -0.002 0.000 0.265 632 H C -1.034 174.286 175.328 -0.014 0.000 1.452 632 H CA 0.150 56.194 56.048 -0.007 0.000 1.153 632 H CB 1.155 30.861 29.762 -0.093 0.000 1.792 632 H HN 0.700 nan 8.280 nan 0.000 0.472 633 T N -0.136 114.414 114.554 -0.007 0.000 2.939 633 T HA -0.034 4.315 4.350 -0.002 0.000 0.319 633 T C 1.148 175.889 174.700 0.068 0.000 1.082 633 T CA 0.029 62.151 62.100 0.037 0.000 1.133 633 T CB 0.673 69.593 68.868 0.086 0.000 1.019 633 T HN 0.533 nan 8.240 nan 0.000 0.548 634 E N 1.417 121.639 120.200 0.037 0.000 2.048 634 E HA -0.220 4.129 4.350 -0.002 0.000 0.202 634 E C 1.898 178.514 176.600 0.027 0.000 1.021 634 E CA 2.043 58.462 56.400 0.032 0.000 0.825 634 E CB -0.443 29.273 29.700 0.026 0.000 0.756 634 E HN 0.996 nan 8.360 nan 0.000 0.454 635 E N 0.721 120.937 120.200 0.026 0.000 2.012 635 E HA -0.217 4.132 4.350 -0.002 0.000 0.197 635 E C 1.956 178.555 176.600 -0.001 0.000 1.007 635 E CA 1.228 57.635 56.400 0.012 0.000 0.816 635 E CB 0.073 29.780 29.700 0.012 0.000 0.762 635 E HN -0.060 nan 8.360 nan 0.000 0.451 636 K N 0.039 120.449 120.400 0.017 0.000 2.207 636 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 636 K C 2.074 178.613 176.600 -0.103 0.000 1.046 636 K CA 1.012 57.271 56.287 -0.045 0.000 0.929 636 K CB -0.384 32.127 32.500 0.018 0.000 0.720 636 K HN 0.221 nan 8.250 nan 0.000 0.463 637 L N 0.844 122.037 121.223 -0.050 0.000 2.049 637 L HA -0.104 4.235 4.340 -0.002 0.000 0.203 637 L C 2.587 179.421 176.870 -0.059 0.000 1.074 637 L CA 1.858 56.658 54.840 -0.068 0.000 0.749 637 L CB -1.509 40.534 42.059 -0.028 0.000 0.907 637 L HN 0.246 nan 8.230 nan 0.000 0.439 638 S N -0.660 115.020 115.700 -0.033 0.000 2.393 638 S HA -0.340 4.129 4.470 -0.002 0.000 0.234 638 S C 1.879 176.454 174.600 -0.043 0.000 1.064 638 S CA 2.040 60.224 58.200 -0.027 0.000 1.088 638 S CB -1.752 61.438 63.200 -0.016 0.000 0.939 638 S HN 0.596 nan 8.310 nan 0.000 0.448 639 T N 0.236 114.756 114.554 -0.056 0.000 3.440 639 T HA 0.172 4.521 4.350 -0.002 0.000 0.260 639 T C 1.086 175.739 174.700 -0.078 0.000 1.188 639 T CA 0.725 62.785 62.100 -0.066 0.000 1.020 639 T CB -1.329 67.493 68.868 -0.077 0.000 0.963 639 T HN 0.974 nan 8.240 nan 0.000 0.556 640 I N -4.496 116.029 120.570 -0.076 0.000 4.665 640 I HA 0.327 4.496 4.170 -0.002 0.000 0.360 640 I C 1.289 177.365 176.117 -0.068 0.000 1.259 640 I CA -0.484 60.768 61.300 -0.079 0.000 1.301 640 I CB -0.067 37.874 38.000 -0.098 0.000 1.746 640 I HN 0.075 nan 8.210 nan 0.000 0.598 641 L N 1.745 122.936 121.223 -0.053 0.000 2.027 641 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 641 L C 2.857 179.702 176.870 -0.042 0.000 1.074 641 L CA 2.073 56.890 54.840 -0.038 0.000 0.745 641 L CB -0.429 41.618 42.059 -0.020 0.000 0.898 641 L HN 0.552 nan 8.230 nan 0.000 0.433 642 S N -0.739 114.935 115.700 -0.043 0.000 2.500 642 S HA -0.154 4.315 4.470 -0.002 0.000 0.239 642 S C 1.490 176.050 174.600 -0.066 0.000 0.989 642 S CA 1.016 59.188 58.200 -0.046 0.000 0.951 642 S CB -0.347 62.828 63.200 -0.041 0.000 0.759 642 S HN 0.531 nan 8.310 nan 0.000 0.523 643 E N 0.340 120.493 120.200 -0.078 0.000 2.216 643 E HA 0.097 4.446 4.350 -0.002 0.000 0.192 643 E C 2.036 178.545 176.600 -0.152 0.000 0.973 643 E CA 0.720 57.057 56.400 -0.106 0.000 0.851 643 E CB -0.172 29.472 29.700 -0.093 0.000 0.804 643 E HN 0.447 nan 8.360 nan 0.000 0.477 644 V N 1.141 120.983 119.914 -0.121 0.000 2.951 644 V HA -0.103 4.016 4.120 -0.002 0.000 0.255 644 V C 1.819 177.858 176.094 -0.092 0.000 1.088 644 V CA 0.828 63.051 62.300 -0.127 0.000 1.109 644 V CB -0.079 31.711 31.823 -0.054 0.000 0.724 644 V HN 0.189 nan 8.190 nan 0.000 0.471 645 M N -0.687 118.874 119.600 -0.066 0.000 2.123 645 M HA -0.048 4.431 4.480 -0.002 0.000 0.263 645 M C 2.199 178.459 176.300 -0.066 0.000 1.069 645 M CA 1.848 57.126 55.300 -0.037 0.000 1.133 645 M CB -1.003 31.583 32.600 -0.023 0.000 1.356 645 M HN 0.311 nan 8.290 nan 0.000 0.415 646 L N 0.086 121.251 121.223 -0.097 0.000 1.989 646 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 646 L C 2.524 179.291 176.870 -0.172 0.000 1.071 646 L CA 0.871 55.641 54.840 -0.117 0.000 0.749 646 L CB -0.708 41.277 42.059 -0.124 0.000 0.890 646 L HN 0.205 nan 8.230 nan 0.000 0.431 647 L N 0.072 121.133 121.223 -0.270 0.000 2.043 647 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 647 L C 2.417 179.109 176.870 -0.297 0.000 1.075 647 L CA 2.071 56.638 54.840 -0.455 0.000 0.752 647 L CB -0.751 40.837 42.059 -0.784 0.000 0.891 647 L HN 0.207 nan 8.230 nan 0.000 0.432 648 A N -1.823 120.909 122.820 -0.145 0.000 2.239 648 A HA -0.042 4.277 4.320 -0.002 0.000 0.209 648 A C 2.204 179.791 177.584 0.005 0.000 1.171 648 A CA 1.096 53.128 52.037 -0.009 0.000 0.768 648 A CB -0.731 18.302 19.000 0.054 0.000 0.790 648 A HN 0.612 nan 8.150 nan 0.000 0.478 649 S N -0.873 114.811 115.700 -0.026 0.000 2.535 649 S HA 0.327 4.796 4.470 -0.002 0.000 0.214 649 S C 0.534 175.154 174.600 0.034 0.000 0.980 649 S CA -0.432 57.772 58.200 0.006 0.000 0.907 649 S CB -0.451 62.741 63.200 -0.014 0.000 0.790 649 S HN 0.368 nan 8.310 nan 0.000 0.510 650 L N 2.083 123.326 121.223 0.033 0.000 2.453 650 L HA 0.478 4.817 4.340 -0.002 0.000 0.261 650 L C 0.245 177.207 176.870 0.152 0.000 1.179 650 L CA -0.485 54.442 54.840 0.145 0.000 0.813 650 L CB 0.142 42.308 42.059 0.178 0.000 1.110 650 L HN 0.247 nan 8.230 nan 0.000 0.466 651 N N 0.086 118.906 118.700 0.200 0.000 2.824 651 N HA 0.180 4.919 4.740 -0.002 0.000 0.224 651 N C -0.997 174.545 175.510 0.054 0.000 1.418 651 N CA -0.297 52.821 53.050 0.112 0.000 0.743 651 N CB 0.362 38.900 38.487 0.084 0.000 1.395 651 N HN 0.719 nan 8.380 nan 0.000 0.548 652 H N -0.028 118.989 119.070 -0.088 0.000 2.850 652 H HA 0.305 4.860 4.556 -0.002 0.000 0.297 652 H C 0.700 175.925 175.328 -0.172 0.000 1.508 652 H CA -0.343 55.540 56.048 -0.276 0.000 1.513 652 H CB 1.467 31.029 29.762 -0.335 0.000 1.803 652 H HN 0.467 nan 8.280 nan 0.000 0.830 653 Q N -0.303 119.249 119.800 -0.414 0.000 2.316 653 Q HA 0.036 4.375 4.340 -0.002 0.000 0.235 653 Q C 0.201 175.965 176.000 -0.394 0.000 0.863 653 Q CA 0.160 55.720 55.803 -0.405 0.000 0.939 653 Q CB 0.437 28.877 28.738 -0.496 0.000 1.108 653 Q HN 0.697 nan 8.270 nan 0.000 0.522 654 Y N 0.507 120.400 120.300 -0.679 0.000 2.458 654 Y HA 0.351 4.900 4.550 -0.001 0.000 0.256 654 Y C 0.076 175.897 175.900 -0.131 0.000 1.159 654 Y CA -0.777 57.092 58.100 -0.386 0.000 1.261 654 Y CB 1.766 39.955 38.460 -0.452 0.000 1.119 654 Y HN -0.114 nan 8.280 nan 0.000 0.524 655 V N 1.359 121.316 119.914 0.073 0.000 2.407 655 V HA 0.174 4.293 4.120 -0.002 0.000 0.291 655 V C 0.109 176.360 176.094 0.262 0.000 1.018 655 V CA -1.388 61.077 62.300 0.275 0.000 0.842 655 V CB 1.497 33.570 31.823 0.416 0.000 0.996 655 V HN -0.134 nan 8.190 nan 0.000 0.426 656 V N 5.428 125.532 119.914 0.317 0.000 2.872 656 V HA -0.026 4.093 4.120 -0.002 0.000 0.302 656 V C 1.058 177.281 176.094 0.215 0.000 1.166 656 V CA 0.349 62.797 62.300 0.246 0.000 1.298 656 V CB -0.184 31.814 31.823 0.292 0.000 0.894 656 V HN 0.761 nan 8.190 nan 0.000 0.509 657 R N 2.548 123.063 120.500 0.025 0.000 2.441 657 R HA 0.298 4.637 4.340 -0.002 0.000 0.284 657 R C -1.286 174.816 176.300 -0.330 0.000 1.070 657 R CA -0.396 55.579 56.100 -0.209 0.000 1.047 657 R CB 0.721 30.684 30.300 -0.561 0.000 1.016 657 R HN 0.610 nan 8.270 nan 0.000 0.477 658 Y N 2.475 122.537 120.300 -0.396 0.000 2.575 658 Y HA 0.158 4.707 4.550 -0.002 0.000 0.326 658 Y C 0.323 176.103 175.900 -0.200 0.000 0.979 658 Y CA -0.513 57.448 58.100 -0.231 0.000 1.286 658 Y CB 0.557 38.922 38.460 -0.159 0.000 1.093 658 Y HN 0.583 nan 8.280 nan 0.000 0.501 659 Y N 1.377 121.767 120.300 0.149 0.000 2.263 659 Y HA 0.262 4.811 4.550 -0.002 0.000 0.292 659 Y C 1.288 177.278 175.900 0.149 0.000 1.130 659 Y CA 0.645 58.831 58.100 0.144 0.000 1.179 659 Y CB 0.298 38.833 38.460 0.125 0.000 0.998 659 Y HN 0.467 nan 8.280 nan 0.000 0.532 660 A N -0.817 122.191 122.820 0.314 0.000 2.583 660 A HA 0.813 5.132 4.320 -0.002 0.000 0.292 660 A C -1.727 176.020 177.584 0.272 0.000 1.045 660 A CA -0.262 51.967 52.037 0.321 0.000 0.672 660 A CB 0.406 19.651 19.000 0.409 0.000 1.283 660 A HN 0.230 nan 8.150 nan 0.000 0.419 661 A N -0.222 122.769 122.820 0.286 0.000 2.520 661 A HA 0.914 5.233 4.320 -0.002 0.000 0.298 661 A C -1.174 176.584 177.584 0.289 0.000 1.051 661 A CA 0.017 52.099 52.037 0.075 0.000 0.690 661 A CB 0.713 19.723 19.000 0.017 0.000 1.281 661 A HN 2.206 nan 8.150 nan 0.000 0.402 662 W N 0.314 121.681 121.300 0.113 0.000 3.042 662 W HA 0.749 5.409 4.660 -0.002 0.000 0.342 662 W C -2.158 174.444 176.519 0.138 0.000 1.240 662 W CA -0.971 56.429 57.345 0.090 0.000 1.166 662 W CB 1.282 30.770 29.460 0.047 0.000 1.469 662 W HN 0.606 nan 8.180 nan 0.000 0.579 663 L N 2.326 123.741 121.223 0.320 0.000 2.319 663 L HA 0.459 4.798 4.340 -0.002 0.000 0.281 663 L C -0.270 176.776 176.870 0.293 0.000 1.005 663 L CA -0.475 54.503 54.840 0.229 0.000 0.828 663 L CB 1.501 43.646 42.059 0.143 0.000 1.227 663 L HN 0.688 nan 8.230 nan 0.000 0.415 769 R N 1.978 122.529 120.500 0.084 0.000 2.346 769 R HA 0.416 4.755 4.340 -0.002 0.000 0.311 769 R C -0.231 176.101 176.300 0.053 0.000 0.983 769 R CA 0.157 56.301 56.100 0.073 0.000 0.880 769 R CB 0.576 30.920 30.300 0.074 0.000 1.100 769 R HN 0.805 nan 8.270 nan 0.000 0.453 781 K N 1.494 121.880 120.400 -0.024 0.000 2.156 781 K HA 0.435 4.754 4.320 -0.002 0.000 0.271 781 K C -0.410 176.194 176.600 0.007 0.000 0.995 781 K CA -0.399 55.866 56.287 -0.036 0.000 0.890 781 K CB 1.527 33.983 32.500 -0.073 0.000 1.073 781 K HN 0.686 nan 8.250 nan 0.000 0.454 782 S N 0.148 115.862 115.700 0.023 0.000 2.634 782 S HA 0.523 4.992 4.470 -0.002 0.000 0.296 782 S C -0.323 174.309 174.600 0.053 0.000 1.104 782 S CA -0.953 57.280 58.200 0.056 0.000 0.920 782 S CB 1.652 64.893 63.200 0.068 0.000 1.111 782 S HN 0.599 nan 8.310 nan 0.000 0.493 783 T N -0.745 113.860 114.554 0.086 0.000 2.888 783 T HA 0.678 5.027 4.350 -0.002 0.000 0.284 783 T C -0.814 173.910 174.700 0.039 0.000 1.017 783 T CA -0.820 61.282 62.100 0.004 0.000 1.022 783 T CB 1.141 69.932 68.868 -0.128 0.000 1.013 783 T HN 0.622 nan 8.240 nan 0.000 0.465 784 L N 2.801 123.950 121.223 -0.124 0.000 2.287 784 L HA 0.660 4.999 4.340 -0.002 0.000 0.287 784 L C -1.566 175.092 176.870 -0.353 0.000 1.022 784 L CA -1.240 53.525 54.840 -0.127 0.000 0.814 784 L CB 0.077 42.068 42.059 -0.114 0.000 1.217 784 L HN 0.748 nan 8.230 nan 0.000 0.420 785 F N 5.593 125.132 119.950 -0.686 0.000 2.422 785 F HA 0.593 5.119 4.527 -0.002 0.000 0.333 785 F C 0.197 175.438 175.800 -0.931 0.000 1.095 785 F CA -0.564 56.871 58.000 -0.941 0.000 1.038 785 F CB 1.496 39.596 39.000 -1.500 0.000 1.156 785 F HN 0.256 nan 8.300 nan 0.000 0.483 786 I N 2.535 122.818 120.570 -0.478 0.000 2.517 786 I HA 0.133 4.302 4.170 -0.002 0.000 0.280 786 I C -0.672 175.309 176.117 -0.225 0.000 1.061 786 I CA -0.528 60.593 61.300 -0.297 0.000 1.091 786 I CB 1.647 39.571 38.000 -0.127 0.000 1.205 786 I HN 0.564 nan 8.210 nan 0.000 0.459 787 Q N 7.238 126.962 119.800 -0.126 0.000 2.300 787 Q HA 0.351 4.690 4.340 -0.002 0.000 0.262 787 Q C -0.839 175.224 176.000 0.106 0.000 1.109 787 Q CA 0.184 56.013 55.803 0.044 0.000 0.905 787 Q CB 0.635 29.502 28.738 0.215 0.000 1.280 787 Q HN 0.600 nan 8.270 nan 0.000 0.426 788 M N 2.021 121.655 119.600 0.057 0.000 2.706 788 M HA 0.302 4.781 4.480 -0.002 0.000 0.304 788 M C -0.161 176.365 176.300 0.376 0.000 1.217 788 M CA -0.708 54.573 55.300 -0.031 0.000 0.922 788 M CB 1.499 33.871 32.600 -0.380 0.000 1.637 788 M HN 0.543 nan 8.290 nan 0.000 0.492 789 E N 0.908 121.270 120.200 0.270 0.000 2.360 789 E HA 0.025 4.374 4.350 -0.002 0.000 0.269 789 E C -1.722 174.995 176.600 0.195 0.000 1.022 789 E CA -0.245 56.417 56.400 0.437 0.000 0.887 789 E CB 0.725 30.567 29.700 0.237 0.000 0.990 789 E HN 0.513 nan 8.360 nan 0.000 0.426 790 Y N 4.013 124.337 120.300 0.040 0.000 2.304 790 Y HA 0.294 4.843 4.550 -0.002 0.000 0.328 790 Y C -0.910 174.891 175.900 -0.165 0.000 1.123 790 Y CA -0.531 57.526 58.100 -0.072 0.000 1.218 790 Y CB 0.722 39.148 38.460 -0.056 0.000 1.207 790 Y HN 0.506 nan 8.280 nan 0.000 0.495 791 C N 6.716 125.315 119.300 -1.169 0.000 2.498 791 C HA 0.359 4.818 4.460 -0.002 0.000 0.316 791 C C -0.284 174.011 174.990 -1.158 0.000 1.209 791 C CA -1.133 57.250 59.018 -1.060 0.000 1.518 791 C CB 1.094 27.991 27.740 -1.405 0.000 2.147 791 C HN 0.795 nan 8.230 nan 0.000 0.483 792 E N 1.421 121.259 120.200 -0.604 0.000 2.428 792 E HA -0.030 4.319 4.350 -0.002 0.000 0.257 792 E C 0.236 176.747 176.600 -0.148 0.000 1.197 792 E CA 0.077 56.305 56.400 -0.287 0.000 0.974 792 E CB 0.478 30.138 29.700 -0.067 0.000 0.976 792 E HN 0.606 nan 8.360 nan 0.000 0.463 793 N N 1.760 120.451 118.700 -0.016 0.000 3.250 793 N HA -0.012 4.727 4.740 -0.002 0.000 0.307 793 N C -0.798 174.780 175.510 0.113 0.000 1.355 793 N CA 0.054 53.154 53.050 0.084 0.000 1.192 793 N CB 0.114 38.636 38.487 0.060 0.000 1.478 793 N HN 0.081 nan 8.380 nan 0.000 0.543 794 R N 1.237 121.827 120.500 0.150 0.000 2.320 794 R HA 0.232 4.571 4.340 -0.002 0.000 0.319 794 R C -0.067 176.326 176.300 0.155 0.000 0.969 794 R CA -0.192 55.987 56.100 0.131 0.000 0.857 794 R CB 1.455 31.817 30.300 0.103 0.000 1.160 794 R HN 0.303 nan 8.270 nan 0.000 0.491 795 T N -1.211 113.400 114.554 0.095 0.000 2.841 795 T HA 0.206 4.556 4.350 -0.002 0.000 0.276 795 T C 0.991 175.720 174.700 0.049 0.000 1.003 795 T CA -0.854 61.244 62.100 -0.002 0.000 0.995 795 T CB 0.830 69.616 68.868 -0.137 0.000 1.260 795 T HN 0.315 nan 8.240 nan 0.000 0.581 796 L N -0.184 121.041 121.223 0.003 0.000 2.549 796 L HA 0.151 4.490 4.340 -0.002 0.000 0.229 796 L C 1.796 178.720 176.870 0.089 0.000 1.158 796 L CA 1.183 56.040 54.840 0.029 0.000 0.842 796 L CB -1.404 40.648 42.059 -0.011 0.000 0.952 796 L HN 0.776 nan 8.230 nan 0.000 0.452 797 Y N -0.454 119.843 120.300 -0.005 0.000 2.337 797 Y HA -0.103 4.446 4.550 -0.001 0.000 0.293 797 Y C 2.045 178.015 175.900 0.116 0.000 1.123 797 Y CA 1.502 59.655 58.100 0.088 0.000 1.201 797 Y CB -0.018 38.495 38.460 0.088 0.000 1.011 797 Y HN 0.318 nan 8.280 nan 0.000 0.545 798 D N 0.402 120.983 120.400 0.301 0.000 2.117 798 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 798 D C 2.234 178.573 176.300 0.066 0.000 0.982 798 D CA 1.550 55.669 54.000 0.199 0.000 0.828 798 D CB -0.231 40.667 40.800 0.163 0.000 0.967 798 D HN 0.403 nan 8.370 nan 0.000 0.464 799 L N 0.704 121.951 121.223 0.041 0.000 2.083 799 L HA -0.131 4.209 4.340 -0.002 0.000 0.209 799 L C 2.627 179.458 176.870 -0.066 0.000 1.083 799 L CA 0.838 55.680 54.840 0.003 0.000 0.752 799 L CB -0.438 41.632 42.059 0.018 0.000 0.899 799 L HN 0.008 nan 8.230 nan 0.000 0.433 800 I N -0.800 119.683 120.570 -0.146 0.000 2.193 800 I HA -0.235 3.934 4.170 -0.002 0.000 0.240 800 I C 1.645 177.496 176.117 -0.445 0.000 1.084 800 I CA 1.104 62.206 61.300 -0.330 0.000 1.365 800 I CB -0.281 37.431 38.000 -0.481 0.000 1.064 800 I HN 0.316 nan 8.210 nan 0.000 0.410 801 H N -0.048 118.873 119.070 -0.247 0.000 2.605 801 H HA 0.331 4.886 4.556 -0.002 0.000 0.308 801 H C 0.493 175.757 175.328 -0.107 0.000 1.080 801 H CA 0.161 56.068 56.048 -0.235 0.000 1.119 801 H CB 0.562 30.035 29.762 -0.482 0.000 1.479 801 H HN 0.174 nan 8.280 nan 0.000 0.537 802 S N -0.275 115.424 115.700 -0.002 0.000 2.551 802 S HA 0.036 4.505 4.470 -0.002 0.000 0.236 802 S C 0.650 175.253 174.600 0.006 0.000 0.915 802 S CA -0.297 57.918 58.200 0.024 0.000 1.525 802 S CB 0.634 63.870 63.200 0.059 0.000 1.256 802 S HN 0.461 nan 8.310 nan 0.000 0.641 803 E N 1.794 121.984 120.200 -0.017 0.000 3.083 803 E HA 0.200 4.549 4.350 -0.002 0.000 0.168 803 E C -0.996 175.585 176.600 -0.031 0.000 0.934 803 E CA -0.450 55.941 56.400 -0.014 0.000 1.361 803 E CB 0.246 29.946 29.700 0.000 0.000 1.032 803 E HN 0.206 nan 8.360 nan 0.000 0.447 804 N N 1.661 120.330 118.700 -0.053 0.000 2.669 804 N HA -0.206 4.533 4.740 -0.002 0.000 0.266 804 N C 0.527 176.007 175.510 -0.049 0.000 1.024 804 N CA 0.356 53.366 53.050 -0.068 0.000 0.766 804 N CB -0.694 37.757 38.487 -0.060 0.000 0.898 804 N HN 0.267 nan 8.380 nan 0.000 0.548 805 L N 1.176 122.369 121.223 -0.050 0.000 2.633 805 L HA -0.032 4.307 4.340 -0.002 0.000 0.235 805 L C 1.788 178.711 176.870 0.088 0.000 1.163 805 L CA 1.242 56.090 54.840 0.014 0.000 0.859 805 L CB -0.201 41.863 42.059 0.009 0.000 0.973 805 L HN 0.433 nan 8.230 nan 0.000 0.451 806 N N -1.425 117.266 118.700 -0.014 0.000 2.314 806 N HA -0.078 4.661 4.740 -0.002 0.000 0.200 806 N C 1.106 176.631 175.510 0.025 0.000 1.135 806 N CA 0.150 53.190 53.050 -0.016 0.000 0.835 806 N CB 0.349 38.716 38.487 -0.200 0.000 0.989 806 N HN 0.355 nan 8.380 nan 0.000 0.478 807 Q N 0.245 120.049 119.800 0.006 0.000 2.140 807 Q HA 0.235 4.574 4.340 -0.002 0.000 0.227 807 Q C -0.346 175.613 176.000 -0.068 0.000 0.798 807 Q CA 0.175 55.954 55.803 -0.040 0.000 0.987 807 Q CB 0.741 29.443 28.738 -0.060 0.000 1.161 807 Q HN 0.342 nan 8.270 nan 0.000 0.480 808 Q N -0.119 119.629 119.800 -0.086 0.000 2.715 808 Q HA 0.290 4.629 4.340 -0.002 0.000 0.399 808 Q C 0.469 176.224 176.000 -0.408 0.000 1.017 808 Q CA -0.262 55.450 55.803 -0.152 0.000 1.077 808 Q CB 0.649 29.341 28.738 -0.077 0.000 1.350 808 Q HN 0.147 nan 8.270 nan 0.000 0.421 809 R N 0.369 120.532 120.500 -0.561 0.000 2.165 809 R HA -0.249 4.090 4.340 -0.002 0.000 0.254 809 R C 1.147 177.063 176.300 -0.639 0.000 1.153 809 R CA 1.872 57.329 56.100 -1.073 0.000 0.971 809 R CB -0.124 29.964 30.300 -0.352 0.000 0.878 809 R HN 0.367 nan 8.270 nan 0.000 0.449 810 D N 0.059 120.321 120.400 -0.229 0.000 2.144 810 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 810 D C 1.866 178.155 176.300 -0.019 0.000 0.984 810 D CA 1.101 55.078 54.000 -0.039 0.000 0.834 810 D CB -0.051 40.729 40.800 -0.033 0.000 0.955 810 D HN 0.139 nan 8.370 nan 0.000 0.465 811 E N -0.324 119.816 120.200 -0.100 0.000 2.047 811 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 811 E C 1.837 178.483 176.600 0.077 0.000 0.987 811 E CA 1.022 57.416 56.400 -0.010 0.000 0.799 811 E CB -0.532 29.158 29.700 -0.016 0.000 0.752 811 E HN 0.525 nan 8.360 nan 0.000 0.449 812 Y N -2.482 117.858 120.300 0.067 0.000 2.578 812 Y HA 0.134 4.683 4.550 -0.002 0.000 0.297 812 Y C 1.423 177.418 175.900 0.158 0.000 1.176 812 Y CA -0.310 57.826 58.100 0.059 0.000 1.315 812 Y CB -1.214 37.213 38.460 -0.055 0.000 1.031 812 Y HN 0.063 nan 8.280 nan 0.000 0.524 813 W N 0.873 122.400 121.300 0.378 0.000 2.704 813 W HA 0.169 4.828 4.660 -0.002 0.000 0.266 813 W C 2.685 179.369 176.519 0.274 0.000 1.266 813 W CA 0.355 57.945 57.345 0.408 0.000 1.377 813 W CB 0.074 29.682 29.460 0.247 0.000 1.082 813 W HN -0.083 nan 8.180 nan 0.000 0.608 814 R N 0.783 121.512 120.500 0.382 0.000 2.070 814 R HA -0.163 4.176 4.340 -0.002 0.000 0.232 814 R C 1.956 178.339 176.300 0.139 0.000 1.138 814 R CA 1.761 57.990 56.100 0.214 0.000 0.936 814 R CB -0.765 29.618 30.300 0.138 0.000 0.839 814 R HN 0.188 nan 8.270 nan 0.000 0.429 815 L N -0.120 121.187 121.223 0.140 0.000 2.017 815 L HA -0.185 4.155 4.340 -0.002 0.000 0.208 815 L C 2.472 179.367 176.870 0.043 0.000 1.073 815 L CA 1.312 56.181 54.840 0.049 0.000 0.745 815 L CB -0.677 41.432 42.059 0.084 0.000 0.894 815 L HN 0.222 nan 8.230 nan 0.000 0.432 816 F N 0.957 120.924 119.950 0.027 0.000 2.236 816 F HA -0.248 4.278 4.527 -0.001 0.000 0.302 816 F C 2.696 178.460 175.800 -0.060 0.000 1.073 816 F CA 1.637 59.597 58.000 -0.066 0.000 1.336 816 F CB -0.267 38.638 39.000 -0.158 0.000 1.040 816 F HN -0.075 nan 8.300 nan 0.000 0.507 817 R N -0.040 120.412 120.500 -0.080 0.000 2.080 817 R HA -0.073 4.266 4.340 -0.002 0.000 0.222 817 R C 2.183 178.357 176.300 -0.211 0.000 1.107 817 R CA 1.194 57.197 56.100 -0.161 0.000 0.980 817 R CB -0.286 30.047 30.300 0.055 0.000 0.879 817 R HN 0.384 nan 8.270 nan 0.000 0.439 818 Q N 0.336 119.974 119.800 -0.270 0.000 2.124 818 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 818 Q C 2.157 177.903 176.000 -0.424 0.000 0.977 818 Q CA 1.522 56.975 55.803 -0.584 0.000 0.850 818 Q CB -0.059 28.087 28.738 -0.986 0.000 0.901 818 Q HN 0.424 nan 8.270 nan 0.000 0.429 819 I N 0.630 121.003 120.570 -0.329 0.000 2.226 819 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 819 I C 2.181 178.156 176.117 -0.236 0.000 1.100 819 I CA 1.112 62.258 61.300 -0.255 0.000 1.374 819 I CB -0.199 37.651 38.000 -0.250 0.000 1.057 819 I HN 0.211 nan 8.210 nan 0.000 0.413 820 L N 0.077 121.096 121.223 -0.340 0.000 2.046 820 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 820 L C 2.692 179.510 176.870 -0.087 0.000 1.077 820 L CA 1.173 55.848 54.840 -0.275 0.000 0.747 820 L CB -0.645 41.181 42.059 -0.389 0.000 0.896 820 L HN 0.253 nan 8.230 nan 0.000 0.432 821 E N 0.374 120.575 120.200 0.002 0.000 2.038 821 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 821 E C 2.270 179.069 176.600 0.332 0.000 1.000 821 E CA 1.567 58.083 56.400 0.194 0.000 0.803 821 E CB -0.258 29.670 29.700 0.380 0.000 0.750 821 E HN 0.493 nan 8.360 nan 0.000 0.448 822 A N 1.295 124.327 122.820 0.352 0.000 1.877 822 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 822 A C 2.414 180.130 177.584 0.219 0.000 1.186 822 A CA 1.235 53.511 52.037 0.397 0.000 0.620 822 A CB -0.824 18.313 19.000 0.228 0.000 0.822 822 A HN 0.172 nan 8.150 nan 0.000 0.443 823 L N -0.584 120.637 121.223 -0.003 0.000 2.083 823 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 823 L C 2.962 179.662 176.870 -0.283 0.000 1.083 823 L CA 1.423 56.113 54.840 -0.250 0.000 0.752 823 L CB -0.305 41.560 42.059 -0.322 0.000 0.899 823 L HN 0.543 nan 8.230 nan 0.000 0.433 824 S N -0.868 114.792 115.700 -0.067 0.000 2.353 824 S HA -0.305 4.165 4.470 -0.002 0.000 0.222 824 S C 2.065 176.705 174.600 0.066 0.000 1.035 824 S CA 1.639 59.846 58.200 0.011 0.000 1.025 824 S CB -0.426 62.802 63.200 0.047 0.000 0.902 824 S HN 0.472 nan 8.310 nan 0.000 0.440 825 Y N 1.817 122.104 120.300 -0.023 0.000 2.089 825 Y HA -0.097 4.452 4.550 -0.002 0.000 0.282 825 Y C 2.029 177.937 175.900 0.013 0.000 1.139 825 Y CA 1.800 59.874 58.100 -0.044 0.000 1.123 825 Y CB -0.806 37.566 38.460 -0.148 0.000 0.980 825 Y HN 0.310 nan 8.280 nan 0.000 0.493 826 I N -0.197 120.393 120.570 0.034 0.000 2.068 826 I HA -0.493 3.676 4.170 -0.002 0.000 0.238 826 I C 2.455 178.590 176.117 0.031 0.000 1.046 826 I CA 2.271 63.578 61.300 0.011 0.000 1.306 826 I CB -0.825 37.288 38.000 0.189 0.000 1.023 826 I HN 0.378 nan 8.210 nan 0.000 0.399 827 H N -0.093 118.985 119.070 0.012 0.000 2.390 827 H HA -0.183 4.372 4.556 -0.002 0.000 0.298 827 H C 2.467 177.759 175.328 -0.061 0.000 1.106 827 H CA 1.342 57.386 56.048 -0.007 0.000 1.297 827 H CB -0.161 29.611 29.762 0.017 0.000 1.375 827 H HN 0.452 nan 8.280 nan 0.000 0.509 828 S N 0.525 116.243 115.700 0.029 0.000 2.500 828 S HA -0.156 4.313 4.470 -0.002 0.000 0.239 828 S C 1.749 176.278 174.600 -0.120 0.000 0.989 828 S CA 1.078 59.248 58.200 -0.050 0.000 0.951 828 S CB 0.108 63.265 63.200 -0.072 0.000 0.759 828 S HN 0.277 nan 8.310 nan 0.000 0.523 829 Q N 0.264 119.961 119.800 -0.171 0.000 2.189 829 Q HA 0.447 4.786 4.340 -0.002 0.000 0.221 829 Q C 1.312 177.249 176.000 -0.104 0.000 0.848 829 Q CA 0.374 56.069 55.803 -0.181 0.000 1.007 829 Q CB 0.139 28.702 28.738 -0.291 0.000 1.116 829 Q HN 0.611 nan 8.270 nan 0.000 0.481 830 G N 0.363 109.129 108.800 -0.057 0.000 2.900 830 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.223 830 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.223 830 G C 0.415 175.307 174.900 -0.012 0.000 1.293 830 G CA 0.030 45.106 45.100 -0.039 0.000 0.792 830 G HN 0.389 nan 8.290 nan 0.000 0.527 831 I N 1.909 122.467 120.570 -0.021 0.000 3.115 831 I HA 0.056 4.225 4.170 -0.002 0.000 0.315 831 I C 0.700 176.909 176.117 0.154 0.000 1.211 831 I CA 1.049 62.359 61.300 0.017 0.000 1.453 831 I CB 0.128 38.095 38.000 -0.056 0.000 1.307 831 I HN 0.235 nan 8.210 nan 0.000 0.568 832 I N 5.199 125.874 120.570 0.175 0.000 2.499 832 I HA 0.134 4.303 4.170 -0.002 0.000 0.288 832 I C 1.011 177.318 176.117 0.317 0.000 1.048 832 I CA -0.607 60.840 61.300 0.246 0.000 1.062 832 I CB 1.840 39.926 38.000 0.145 0.000 1.238 832 I HN 0.652 nan 8.210 nan 0.000 0.426 833 H N 6.797 126.019 119.070 0.253 0.000 2.293 833 H HA -0.049 4.506 4.556 -0.001 0.000 0.300 833 H C 1.031 176.383 175.328 0.040 0.000 1.082 833 H CA 2.299 58.381 56.048 0.057 0.000 1.308 833 H CB 0.471 30.055 29.762 -0.297 0.000 1.375 833 H HN 0.615 nan 8.280 nan 0.000 0.495 834 R N -0.857 119.764 120.500 0.202 0.000 3.749 834 R HA -0.206 4.133 4.340 -0.002 0.000 0.476 834 R C -0.427 175.943 176.300 0.116 0.000 0.814 834 R CA 1.323 57.483 56.100 0.100 0.000 1.494 834 R CB -1.592 28.764 30.300 0.092 0.000 2.164 834 R HN 0.426 nan 8.270 nan 0.000 0.473 835 D N 0.062 120.629 120.400 0.277 0.000 3.407 835 D HA 0.184 4.823 4.640 -0.002 0.000 0.291 835 D C -1.474 174.796 176.300 -0.049 0.000 1.309 835 D CA -0.372 53.704 54.000 0.128 0.000 0.747 835 D CB 0.460 41.334 40.800 0.124 0.000 1.343 835 D HN 0.038 nan 8.370 nan 0.000 0.631 836 L N 1.822 122.884 121.223 -0.269 0.000 2.278 836 L HA 0.526 4.865 4.340 -0.002 0.000 0.287 836 L C -0.650 175.934 176.870 -0.476 0.000 1.072 836 L CA 0.570 55.091 54.840 -0.530 0.000 0.819 836 L CB 0.193 41.959 42.059 -0.487 0.000 1.176 836 L HN 0.089 nan 8.230 nan 0.000 0.435 837 K N 4.786 124.863 120.400 -0.537 0.000 2.512 837 K HA 0.429 4.748 4.320 -0.002 0.000 0.263 837 K C -2.206 174.118 176.600 -0.461 0.000 0.966 837 K CA -1.607 54.220 56.287 -0.768 0.000 0.851 837 K CB 1.651 33.711 32.500 -0.734 0.000 1.395 837 K HN 0.089 nan 8.250 nan 0.000 0.440 838 P HA -0.163 nan 4.420 nan 0.000 0.219 838 P C 0.617 177.831 177.300 -0.144 0.000 1.144 838 P CA 1.510 64.546 63.100 -0.107 0.000 0.806 838 P CB 0.105 31.886 31.700 0.134 0.000 0.771 839 M N -1.648 117.824 119.600 -0.213 0.000 2.619 839 M HA -0.025 4.454 4.480 -0.002 0.000 0.251 839 M C 0.751 176.773 176.300 -0.463 0.000 1.106 839 M CA 1.080 56.210 55.300 -0.283 0.000 1.086 839 M CB -0.694 31.751 32.600 -0.258 0.000 1.465 839 M HN 0.006 nan 8.290 nan 0.000 0.506 840 N N -0.346 118.046 118.700 -0.513 0.000 2.177 840 N HA 0.200 4.939 4.740 -0.002 0.000 0.218 840 N C -0.208 174.814 175.510 -0.813 0.000 1.182 840 N CA -0.011 52.613 53.050 -0.710 0.000 0.882 840 N CB 0.010 38.329 38.487 -0.281 0.000 1.052 840 N HN 0.244 nan 8.380 nan 0.000 0.519 841 I N 1.772 121.963 120.570 -0.632 0.000 2.317 841 I HA 0.257 4.426 4.170 -0.002 0.000 0.286 841 I C -0.495 175.413 176.117 -0.348 0.000 1.119 841 I CA -0.764 60.305 61.300 -0.385 0.000 1.228 841 I CB -0.228 37.626 38.000 -0.243 0.000 1.476 841 I HN -0.074 nan 8.210 nan 0.000 0.514 842 F N 5.458 125.395 119.950 -0.022 0.000 2.506 842 F HA 0.193 4.719 4.527 -0.002 0.000 0.351 842 F C 0.609 176.405 175.800 -0.007 0.000 1.136 842 F CA -0.222 57.768 58.000 -0.016 0.000 1.298 842 F CB 0.518 39.504 39.000 -0.024 0.000 1.145 842 F HN 0.167 nan 8.300 nan 0.000 0.593 843 I N 3.124 123.815 120.570 0.201 0.000 2.382 843 I HA 0.158 4.327 4.170 -0.002 0.000 0.286 843 I C -0.195 175.987 176.117 0.108 0.000 1.002 843 I CA -0.931 60.440 61.300 0.118 0.000 1.135 843 I CB 0.734 38.785 38.000 0.084 0.000 1.288 843 I HN 0.565 nan 8.210 nan 0.000 0.448 844 D N 6.175 126.630 120.400 0.091 0.000 2.425 844 D HA 0.045 4.684 4.640 -0.002 0.000 0.274 844 D C 1.103 177.438 176.300 0.059 0.000 1.242 844 D CA -0.237 53.804 54.000 0.068 0.000 1.060 844 D CB 0.520 41.360 40.800 0.067 0.000 1.112 844 D HN 0.610 nan 8.370 nan 0.000 0.561 845 E N -0.427 119.805 120.200 0.052 0.000 2.085 845 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 845 E C 1.036 177.665 176.600 0.049 0.000 0.994 845 E CA 1.116 57.545 56.400 0.048 0.000 0.801 845 E CB -0.410 29.317 29.700 0.045 0.000 0.743 845 E HN 0.231 nan 8.360 nan 0.000 0.453 846 S N 0.650 116.382 115.700 0.053 0.000 2.685 846 S HA 0.210 4.680 4.470 -0.002 0.000 0.240 846 S C -0.275 174.359 174.600 0.056 0.000 0.967 846 S CA -0.307 57.925 58.200 0.053 0.000 1.009 846 S CB -0.066 63.168 63.200 0.057 0.000 0.776 846 S HN 0.242 nan 8.310 nan 0.000 0.467 847 R N 1.410 121.942 120.500 0.054 0.000 3.416 847 R HA -0.130 4.209 4.340 -0.002 0.000 0.263 847 R C -1.169 175.160 176.300 0.049 0.000 1.053 847 R CA 0.317 56.448 56.100 0.051 0.000 0.705 847 R CB -1.891 28.436 30.300 0.046 0.000 1.124 847 R HN 0.351 nan 8.270 nan 0.000 0.444 848 N N -0.282 118.454 118.700 0.060 0.000 2.314 848 N HA 0.334 5.073 4.740 -0.002 0.000 0.304 848 N C 0.251 175.792 175.510 0.051 0.000 1.073 848 N CA -0.647 52.438 53.050 0.058 0.000 0.822 848 N CB 1.824 40.388 38.487 0.128 0.000 1.280 848 N HN -0.133 nan 8.380 nan 0.000 0.489 849 V N 1.730 121.622 119.914 -0.038 0.000 3.287 849 V HA 0.134 4.253 4.120 -0.002 0.000 0.306 849 V C 0.393 176.546 176.094 0.099 0.000 1.103 849 V CA 0.284 62.566 62.300 -0.030 0.000 1.159 849 V CB 0.315 32.019 31.823 -0.199 0.000 1.036 849 V HN 0.514 nan 8.190 nan 0.000 0.487 850 K N 3.167 123.649 120.400 0.137 0.000 2.635 850 K HA 0.411 4.730 4.320 -0.002 0.000 0.266 850 K C -1.424 175.335 176.600 0.265 0.000 1.033 850 K CA -0.276 56.143 56.287 0.221 0.000 0.919 850 K CB 1.751 34.397 32.500 0.243 0.000 1.289 850 K HN 0.481 nan 8.250 nan 0.000 0.463 851 I N 2.194 122.896 120.570 0.220 0.000 2.325 851 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 851 I C 0.973 177.308 176.117 0.363 0.000 1.019 851 I CA -0.193 61.203 61.300 0.159 0.000 1.302 851 I CB 1.444 39.474 38.000 0.049 0.000 1.401 851 I HN 0.613 nan 8.210 nan 0.000 0.485 852 G N 3.073 112.112 108.800 0.398 0.000 3.105 852 G HA2 0.330 4.289 3.960 -0.002 0.000 0.277 852 G HA3 0.330 4.289 3.960 -0.002 0.000 0.277 852 G C -0.834 174.360 174.900 0.490 0.000 1.375 852 G CA -0.478 44.988 45.100 0.610 0.000 0.962 852 G HN 0.624 nan 8.290 nan 0.000 0.541 853 D N -0.371 120.338 120.400 0.515 0.000 2.904 853 D HA -0.148 4.491 4.640 -0.002 0.000 0.231 853 D C -0.440 175.974 176.300 0.189 0.000 1.185 853 D CA 0.952 55.166 54.000 0.356 0.000 0.783 853 D CB -0.634 40.314 40.800 0.247 0.000 0.961 853 D HN 0.100 nan 8.370 nan 0.000 0.409 854 F N 0.358 120.261 119.950 -0.077 0.000 2.450 854 F HA 0.332 4.858 4.527 -0.001 0.000 0.339 854 F C 1.999 177.655 175.800 -0.241 0.000 1.146 854 F CA 0.167 57.794 58.000 -0.622 0.000 1.267 854 F CB 0.745 39.437 39.000 -0.515 0.000 1.178 854 F HN 0.099 nan 8.300 nan 0.000 0.585 855 G N 3.558 112.313 108.800 -0.074 0.000 3.717 855 G HA2 0.295 4.254 3.960 -0.002 0.000 0.258 855 G HA3 0.295 4.254 3.960 -0.002 0.000 0.258 855 G C 1.090 176.017 174.900 0.046 0.000 1.088 855 G CA -0.293 44.830 45.100 0.039 0.000 1.737 855 G HN 0.694 nan 8.290 nan 0.000 0.648 856 L N 0.680 121.928 121.223 0.041 0.000 2.054 856 L HA -0.208 4.131 4.340 -0.002 0.000 0.220 856 L C 2.206 179.066 176.870 -0.018 0.000 1.081 856 L CA 1.307 56.146 54.840 -0.002 0.000 0.780 856 L CB -0.693 41.357 42.059 -0.014 0.000 0.893 856 L HN 0.437 nan 8.230 nan 0.000 0.438 857 A N 1.079 123.891 122.820 -0.012 0.000 2.484 857 A HA 0.123 4.442 4.320 -0.002 0.000 0.268 857 A C 1.396 178.982 177.584 0.003 0.000 1.114 857 A CA 0.007 52.015 52.037 -0.049 0.000 0.780 857 A CB 0.147 19.138 19.000 -0.015 0.000 1.061 857 A HN 0.496 nan 8.150 nan 0.000 0.505 858 K N 3.061 123.442 120.400 -0.032 0.000 2.277 858 K HA -0.269 4.050 4.320 -0.002 0.000 0.206 858 K C 0.678 177.326 176.600 0.080 0.000 1.044 858 K CA 1.963 58.260 56.287 0.016 0.000 0.932 858 K CB -0.528 31.944 32.500 -0.046 0.000 0.726 858 K HN 0.623 nan 8.250 nan 0.000 0.473 886 G N 1.390 110.178 108.800 -0.020 0.000 3.845 886 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.198 886 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.198 886 G C 0.670 175.609 174.900 0.065 0.000 0.890 886 G CA 0.635 45.730 45.100 -0.008 0.000 0.885 886 G HN 0.564 nan 8.290 nan 0.000 0.407 887 T N 1.871 116.463 114.554 0.063 0.000 2.746 887 T HA 0.131 4.480 4.350 -0.002 0.000 0.267 887 T C 2.522 177.285 174.700 0.105 0.000 1.039 887 T CA 2.019 64.176 62.100 0.096 0.000 1.142 887 T CB -0.234 68.663 68.868 0.047 0.000 0.866 887 T HN 0.690 nan 8.240 nan 0.000 0.444 888 A N 1.082 123.926 122.820 0.040 0.000 2.206 888 A HA 0.178 4.497 4.320 -0.002 0.000 0.211 888 A C 2.114 179.689 177.584 -0.015 0.000 1.158 888 A CA 0.477 52.523 52.037 0.015 0.000 0.761 888 A CB -0.592 18.400 19.000 -0.013 0.000 0.801 888 A HN 0.228 nan 8.150 nan 0.000 0.473 889 M N -1.140 118.420 119.600 -0.067 0.000 2.213 889 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 889 M C 0.947 177.048 176.300 -0.332 0.000 1.062 889 M CA 1.522 56.655 55.300 -0.279 0.000 1.105 889 M CB -0.945 31.342 32.600 -0.523 0.000 1.385 889 M HN 0.637 nan 8.290 nan 0.000 0.417 890 Y N -1.023 119.286 120.300 0.014 0.000 2.458 890 Y HA 0.215 4.765 4.550 -0.002 0.000 0.256 890 Y C 1.007 176.970 175.900 0.105 0.000 1.159 890 Y CA -1.000 57.126 58.100 0.044 0.000 1.261 890 Y CB -0.703 37.761 38.460 0.006 0.000 1.119 890 Y HN -0.040 nan 8.280 nan 0.000 0.524 891 V N -0.055 119.962 119.914 0.170 0.000 2.740 891 V HA 0.620 4.739 4.120 -0.002 0.000 0.303 891 V C 0.699 176.762 176.094 -0.052 0.000 1.054 891 V CA -1.343 60.988 62.300 0.051 0.000 1.106 891 V CB 0.326 32.137 31.823 -0.020 0.000 0.957 891 V HN 0.224 nan 8.190 nan 0.000 0.486 892 A N 4.093 126.770 122.820 -0.239 0.000 2.387 892 A HA 0.420 4.739 4.320 -0.002 0.000 0.251 892 A C 1.558 178.698 177.584 -0.741 0.000 1.113 892 A CA 0.405 51.971 52.037 -0.785 0.000 0.794 892 A CB -0.129 18.559 19.000 -0.520 0.000 1.069 892 A HN 1.709 nan 8.150 nan 0.000 0.506 893 T N -2.098 111.890 114.554 -0.944 0.000 3.067 893 T HA -0.008 4.341 4.350 -0.002 0.000 0.261 893 T C 1.007 175.491 174.700 -0.361 0.000 1.110 893 T CA 1.123 62.834 62.100 -0.648 0.000 1.113 893 T CB -0.067 68.257 68.868 -0.906 0.000 0.917 893 T HN 0.770 nan 8.240 nan 0.000 0.499 894 E N 1.172 121.198 120.200 -0.290 0.000 2.364 894 E HA 0.075 4.424 4.350 -0.002 0.000 0.196 894 E C 1.971 178.529 176.600 -0.071 0.000 0.990 894 E CA 0.231 56.552 56.400 -0.133 0.000 0.886 894 E CB -0.726 28.932 29.700 -0.071 0.000 0.866 894 E HN 0.393 nan 8.360 nan 0.000 0.493 895 V N 2.120 121.958 119.914 -0.127 0.000 2.250 895 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 895 V C 1.692 177.783 176.094 -0.006 0.000 1.060 895 V CA 1.476 63.743 62.300 -0.055 0.000 1.030 895 V CB -0.513 31.217 31.823 -0.155 0.000 0.643 895 V HN 0.220 nan 8.190 nan 0.000 0.445 896 L N 0.843 122.032 121.223 -0.057 0.000 2.290 896 L HA 0.360 4.699 4.340 -0.002 0.000 0.284 896 L C 0.025 176.877 176.870 -0.030 0.000 1.078 896 L CA -0.113 54.707 54.840 -0.035 0.000 0.815 896 L CB 0.537 42.564 42.059 -0.052 0.000 1.162 896 L HN 0.298 nan 8.230 nan 0.000 0.435 897 D N 1.939 122.334 120.400 -0.008 0.000 2.786 897 D HA -0.056 4.583 4.640 -0.002 0.000 0.243 897 D C -0.032 176.272 176.300 0.006 0.000 1.084 897 D CA 1.235 55.233 54.000 -0.005 0.000 0.731 897 D CB -0.724 40.067 40.800 -0.015 0.000 1.079 897 D HN 0.892 nan 8.370 nan 0.000 0.435 898 G N -1.794 107.019 108.800 0.023 0.000 2.911 898 G HA2 0.598 4.557 3.960 -0.002 0.000 0.299 898 G HA3 0.598 4.557 3.960 -0.002 0.000 0.299 898 G C 0.207 175.129 174.900 0.036 0.000 1.283 898 G CA -0.253 44.871 45.100 0.040 0.000 0.805 898 G HN -0.009 nan 8.290 nan 0.000 0.548 899 T N 0.038 114.618 114.554 0.044 0.000 3.228 899 T HA 0.444 4.793 4.350 -0.002 0.000 0.278 899 T C 1.306 176.010 174.700 0.008 0.000 1.014 899 T CA 0.962 63.072 62.100 0.017 0.000 0.904 899 T CB 0.311 69.175 68.868 -0.006 0.000 1.110 899 T HN 2.067 nan 8.240 nan 0.000 0.541 900 G N 1.956 110.766 108.800 0.017 0.000 2.136 900 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 900 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 900 G C -0.075 174.703 174.900 -0.204 0.000 0.989 900 G CA -0.205 44.840 45.100 -0.092 0.000 0.682 900 G HN 0.659 nan 8.290 nan 0.000 0.522 901 H N 0.376 119.363 119.070 -0.139 0.000 2.882 901 H HA 0.587 5.142 4.556 -0.002 0.000 0.258 901 H C 0.226 175.534 175.328 -0.033 0.000 1.579 901 H CA -0.589 55.383 56.048 -0.127 0.000 1.340 901 H CB -0.634 29.091 29.762 -0.061 0.000 1.645 901 H HN 0.545 nan 8.280 nan 0.000 0.541 902 Y N 1.572 121.737 120.300 -0.224 0.000 2.665 902 Y HA 0.533 5.083 4.550 -0.001 0.000 0.336 902 Y C -0.719 175.049 175.900 -0.219 0.000 1.085 902 Y CA -1.619 56.357 58.100 -0.207 0.000 1.096 902 Y CB 0.727 39.119 38.460 -0.113 0.000 1.301 902 Y HN 0.401 nan 8.280 nan 0.000 0.493 903 N N -0.684 118.132 118.700 0.193 0.000 3.512 903 N HA 0.126 4.865 4.740 -0.002 0.000 0.360 903 N C 0.669 176.182 175.510 0.005 0.000 1.593 903 N CA -0.020 53.066 53.050 0.060 0.000 0.672 903 N CB -0.188 38.263 38.487 -0.061 0.000 2.105 903 N HN 0.803 nan 8.380 nan 0.000 0.645 904 E N 0.480 120.592 120.200 -0.146 0.000 2.150 904 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 904 E C 0.503 176.965 176.600 -0.230 0.000 0.985 904 E CA 0.949 57.126 56.400 -0.371 0.000 0.814 904 E CB -0.275 28.934 29.700 -0.818 0.000 0.752 904 E HN 0.384 nan 8.360 nan 0.000 0.466 905 K N 1.318 121.653 120.400 -0.109 0.000 2.589 905 K HA -0.110 4.209 4.320 -0.002 0.000 0.195 905 K C 2.175 178.788 176.600 0.021 0.000 1.042 905 K CA 1.082 57.363 56.287 -0.010 0.000 0.940 905 K CB -0.595 31.911 32.500 0.009 0.000 0.776 905 K HN 0.591 nan 8.250 nan 0.000 0.487 906 I N -2.672 117.872 120.570 -0.043 0.000 2.852 906 I HA -0.047 4.122 4.170 -0.002 0.000 0.264 906 I C 1.139 177.279 176.117 0.038 0.000 1.179 906 I CA 0.850 62.112 61.300 -0.062 0.000 1.480 906 I CB -0.023 37.810 38.000 -0.277 0.000 1.111 906 I HN -0.234 nan 8.210 nan 0.000 0.441 907 D N 1.505 121.943 120.400 0.063 0.000 2.117 907 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 907 D C 2.267 178.646 176.300 0.132 0.000 0.982 907 D CA 1.363 55.438 54.000 0.125 0.000 0.828 907 D CB -0.110 40.872 40.800 0.304 0.000 0.967 907 D HN 0.266 nan 8.370 nan 0.000 0.464 908 M N -0.302 119.397 119.600 0.164 0.000 2.080 908 M HA -0.169 4.310 4.480 -0.002 0.000 0.260 908 M C 2.172 178.560 176.300 0.147 0.000 1.068 908 M CA 1.093 56.482 55.300 0.149 0.000 1.109 908 M CB -1.424 31.266 32.600 0.149 0.000 1.342 908 M HN 0.120 nan 8.290 nan 0.000 0.405 909 Y N 2.012 122.339 120.300 0.044 0.000 2.030 909 Y HA -0.341 4.209 4.550 -0.001 0.000 0.274 909 Y C 2.836 178.765 175.900 0.049 0.000 1.153 909 Y CA 2.963 61.083 58.100 0.033 0.000 1.115 909 Y CB -0.653 37.799 38.460 -0.013 0.000 0.969 909 Y HN 0.439 nan 8.280 nan 0.000 0.488 910 S N -0.077 115.734 115.700 0.185 0.000 2.419 910 S HA -0.233 4.236 4.470 -0.002 0.000 0.235 910 S C 1.935 176.579 174.600 0.074 0.000 1.019 910 S CA 1.366 59.646 58.200 0.133 0.000 0.982 910 S CB -1.067 62.231 63.200 0.163 0.000 0.789 910 S HN 0.470 nan 8.310 nan 0.000 0.490 911 L N 2.775 124.032 121.223 0.057 0.000 1.994 911 L HA 0.179 4.519 4.340 -0.002 0.000 0.208 911 L C 2.567 179.526 176.870 0.149 0.000 1.071 911 L CA 2.083 56.975 54.840 0.087 0.000 0.745 911 L CB -1.576 40.531 42.059 0.079 0.000 0.892 911 L HN 0.339 nan 8.230 nan 0.000 0.431 912 G N 0.127 108.985 108.800 0.096 0.000 2.529 912 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.219 912 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.219 912 G C 1.650 176.585 174.900 0.060 0.000 1.177 912 G CA 1.510 46.674 45.100 0.106 0.000 0.773 912 G HN 0.516 nan 8.290 nan 0.000 0.573 913 I N 0.553 121.069 120.570 -0.090 0.000 2.423 913 I HA -0.161 4.008 4.170 -0.002 0.000 0.254 913 I C 2.573 178.788 176.117 0.163 0.000 1.151 913 I CA 0.754 62.008 61.300 -0.076 0.000 1.421 913 I CB -0.206 37.691 38.000 -0.171 0.000 1.079 913 I HN 0.227 nan 8.210 nan 0.000 0.431 914 I N -0.413 120.293 120.570 0.226 0.000 2.277 914 I HA -0.243 3.926 4.170 -0.002 0.000 0.243 914 I C 2.462 178.721 176.117 0.237 0.000 1.094 914 I CA 0.909 62.361 61.300 0.253 0.000 1.393 914 I CB -0.422 37.674 38.000 0.159 0.000 1.078 914 I HN 0.100 nan 8.210 nan 0.000 0.417 915 F N 1.696 121.673 119.950 0.045 0.000 2.154 915 F HA -0.311 4.215 4.527 -0.001 0.000 0.301 915 F C 2.239 177.938 175.800 -0.168 0.000 1.087 915 F CA 1.398 59.337 58.000 -0.102 0.000 1.274 915 F CB -0.724 38.176 39.000 -0.166 0.000 1.009 915 F HN 0.036 nan 8.300 nan 0.000 0.485 916 F N 0.914 120.750 119.950 -0.190 0.000 2.128 916 F HA -0.108 4.419 4.527 -0.002 0.000 0.295 916 F C 2.503 178.226 175.800 -0.129 0.000 1.100 916 F CA 1.917 59.749 58.000 -0.281 0.000 1.260 916 F CB -0.686 38.157 39.000 -0.260 0.000 1.009 916 F HN 0.004 nan 8.300 nan 0.000 0.476 917 E N -0.035 120.322 120.200 0.262 0.000 2.267 917 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 917 E C 2.051 178.631 176.600 -0.033 0.000 0.998 917 E CA 1.215 57.774 56.400 0.264 0.000 0.830 917 E CB -0.048 29.834 29.700 0.303 0.000 0.751 917 E HN 0.519 nan 8.360 nan 0.000 0.491 918 M N 0.069 119.578 119.600 -0.151 0.000 2.095 918 M HA -0.093 4.386 4.480 -0.002 0.000 0.257 918 M C 2.544 178.571 176.300 -0.454 0.000 1.089 918 M CA 1.257 56.403 55.300 -0.257 0.000 1.138 918 M CB -0.441 32.031 32.600 -0.214 0.000 1.303 918 M HN 0.173 nan 8.290 nan 0.000 0.422 919 I N -1.792 118.309 120.570 -0.781 0.000 2.179 919 I HA -0.196 3.974 4.170 -0.002 0.000 0.242 919 I C 0.974 176.775 176.117 -0.527 0.000 1.088 919 I CA 1.145 61.941 61.300 -0.839 0.000 1.357 919 I CB -0.640 36.687 38.000 -1.122 0.000 1.051 919 I HN 0.099 nan 8.210 nan 0.000 0.409 920 Y N 4.980 124.803 120.300 -0.795 0.000 2.336 920 Y HA 0.490 5.039 4.550 -0.002 0.000 0.335 920 Y C -2.405 173.026 175.900 -0.781 0.000 1.046 920 Y CA -2.894 54.717 58.100 -0.815 0.000 1.198 920 Y CB 0.668 38.339 38.460 -1.315 0.000 1.182 920 Y HN 0.035 nan 8.280 nan 0.000 0.502 921 P HA 0.260 nan 4.420 nan 0.000 0.284 921 P C -1.574 175.151 177.300 -0.958 0.000 1.258 921 P CA -0.135 62.508 63.100 -0.762 0.000 0.824 921 P CB 1.373 32.766 31.700 -0.511 0.000 1.038 922 F N -0.108 119.763 119.950 -0.131 0.000 2.507 922 F HA 0.277 4.803 4.527 -0.001 0.000 0.325 922 F C 1.830 177.618 175.800 -0.021 0.000 1.116 922 F CA -0.351 57.645 58.000 -0.007 0.000 0.930 922 F CB 1.896 40.952 39.000 0.094 0.000 1.146 922 F HN 0.201 nan 8.300 nan 0.000 0.447 923 S N 0.722 116.502 115.700 0.134 0.000 2.414 923 S HA 0.015 4.485 4.470 -0.002 0.000 0.227 923 S C 0.639 175.295 174.600 0.092 0.000 1.022 923 S CA 1.207 59.450 58.200 0.072 0.000 0.958 923 S CB -0.080 63.140 63.200 0.035 0.000 0.797 923 S HN 0.778 nan 8.310 nan 0.000 0.493 924 T N -2.668 111.960 114.554 0.124 0.000 2.901 924 T HA 0.637 4.987 4.350 -0.002 0.000 0.293 924 T C 1.249 175.989 174.700 0.067 0.000 1.084 924 T CA -0.310 61.839 62.100 0.080 0.000 1.008 924 T CB 1.027 69.928 68.868 0.056 0.000 1.170 924 T HN 0.008 nan 8.240 nan 0.000 0.509 925 G N 0.705 109.520 108.800 0.025 0.000 2.553 925 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 925 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 925 G C 1.123 176.004 174.900 -0.031 0.000 1.195 925 G CA 1.364 46.457 45.100 -0.012 0.000 0.779 925 G HN 0.602 nan 8.290 nan 0.000 0.577 926 M N 0.136 119.729 119.600 -0.012 0.000 2.334 926 M HA 0.181 4.660 4.480 -0.002 0.000 0.266 926 M C 2.081 178.381 176.300 0.001 0.000 1.082 926 M CA 0.987 56.275 55.300 -0.020 0.000 1.141 926 M CB -0.309 32.285 32.600 -0.009 0.000 1.380 926 M HN 0.460 nan 8.290 nan 0.000 0.440 927 E N 0.855 121.084 120.200 0.049 0.000 2.169 927 E HA -0.325 4.024 4.350 -0.002 0.000 0.202 927 E C 2.162 178.850 176.600 0.147 0.000 1.016 927 E CA 1.665 58.134 56.400 0.114 0.000 0.817 927 E CB -0.029 29.770 29.700 0.166 0.000 0.736 927 E HN 0.510 nan 8.360 nan 0.000 0.462 928 R N 0.247 120.766 120.500 0.033 0.000 2.064 928 R HA -0.145 4.194 4.340 -0.002 0.000 0.228 928 R C 2.364 178.537 176.300 -0.212 0.000 1.144 928 R CA 1.881 57.803 56.100 -0.296 0.000 0.932 928 R CB -0.568 29.312 30.300 -0.699 0.000 0.833 928 R HN 0.147 nan 8.270 nan 0.000 0.429 929 V N 2.642 122.451 119.914 -0.175 0.000 2.313 929 V HA -0.414 3.705 4.120 -0.002 0.000 0.261 929 V C 1.983 178.018 176.094 -0.099 0.000 1.096 929 V CA 2.385 64.604 62.300 -0.136 0.000 1.090 929 V CB -0.868 30.903 31.823 -0.088 0.000 0.683 929 V HN 0.500 nan 8.190 nan 0.000 0.452 930 N N 0.176 118.848 118.700 -0.047 0.000 2.081 930 N HA -0.003 4.736 4.740 -0.002 0.000 0.191 930 N C 1.886 177.380 175.510 -0.027 0.000 1.053 930 N CA 1.730 54.765 53.050 -0.025 0.000 0.846 930 N CB -0.457 38.036 38.487 0.010 0.000 1.032 930 N HN 0.418 nan 8.380 nan 0.000 0.431 931 I N 1.212 121.808 120.570 0.044 0.000 2.191 931 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 931 I C 1.929 177.989 176.117 -0.096 0.000 1.061 931 I CA 1.210 62.543 61.300 0.056 0.000 1.329 931 I CB -0.376 37.811 38.000 0.312 0.000 1.024 931 I HN 0.044 nan 8.210 nan 0.000 0.423 932 L N 0.529 121.680 121.223 -0.121 0.000 2.005 932 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 932 L C 2.460 179.197 176.870 -0.222 0.000 1.072 932 L CA 1.735 56.422 54.840 -0.256 0.000 0.744 932 L CB -0.942 40.956 42.059 -0.270 0.000 0.895 932 L HN 0.158 nan 8.230 nan 0.000 0.433 933 K N -0.176 120.134 120.400 -0.149 0.000 2.293 933 K HA -0.280 4.039 4.320 -0.002 0.000 0.204 933 K C 2.103 178.643 176.600 -0.100 0.000 1.045 933 K CA 1.521 57.745 56.287 -0.106 0.000 0.933 933 K CB 0.061 32.516 32.500 -0.074 0.000 0.736 933 K HN 0.012 nan 8.250 nan 0.000 0.463 934 K N 0.474 120.798 120.400 -0.127 0.000 2.243 934 K HA 0.057 4.376 4.320 -0.002 0.000 0.201 934 K C 1.713 178.195 176.600 -0.196 0.000 1.051 934 K CA 0.602 56.813 56.287 -0.126 0.000 0.970 934 K CB 0.119 32.553 32.500 -0.109 0.000 0.755 934 K HN 0.133 nan 8.250 nan 0.000 0.465 935 L N 0.385 121.421 121.223 -0.312 0.000 2.156 935 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 935 L C 2.107 178.840 176.870 -0.227 0.000 1.095 935 L CA 0.744 55.309 54.840 -0.458 0.000 0.770 935 L CB -0.224 41.406 42.059 -0.714 0.000 0.914 935 L HN 0.059 nan 8.230 nan 0.000 0.439 936 R N -0.153 120.282 120.500 -0.110 0.000 2.090 936 R HA 0.031 4.370 4.340 -0.002 0.000 0.228 936 R C 1.326 177.718 176.300 0.153 0.000 1.110 936 R CA 0.383 56.531 56.100 0.080 0.000 0.973 936 R CB -0.926 29.386 30.300 0.020 0.000 0.869 936 R HN 0.263 nan 8.270 nan 0.000 0.440 937 S N 0.777 116.485 115.700 0.013 0.000 2.574 937 S HA -0.094 4.376 4.470 -0.002 0.000 0.302 937 S C 1.753 176.298 174.600 -0.092 0.000 1.270 937 S CA -0.062 58.129 58.200 -0.016 0.000 1.040 937 S CB 0.679 63.847 63.200 -0.053 0.000 0.767 937 S HN 0.052 nan 8.310 nan 0.000 0.494 938 V N 4.481 124.342 119.914 -0.088 0.000 2.469 938 V HA -0.164 3.955 4.120 -0.002 0.000 0.251 938 V C 2.564 178.536 176.094 -0.202 0.000 1.064 938 V CA 2.273 64.459 62.300 -0.190 0.000 1.066 938 V CB -1.314 30.469 31.823 -0.068 0.000 0.667 938 V HN 1.022 nan 8.190 nan 0.000 0.461 939 S N -0.931 114.699 115.700 -0.117 0.000 2.470 939 S HA 0.078 4.547 4.470 -0.002 0.000 0.225 939 S C 0.868 175.425 174.600 -0.070 0.000 1.006 939 S CA -0.044 58.108 58.200 -0.080 0.000 0.934 939 S CB -0.128 63.046 63.200 -0.044 0.000 0.778 939 S HN 0.309 nan 8.310 nan 0.000 0.517 940 I N 1.983 122.497 120.570 -0.093 0.000 7.706 940 I HA -0.158 4.011 4.170 -0.002 0.000 0.126 940 I C -0.152 175.988 176.117 0.038 0.000 1.832 940 I CA 0.825 62.090 61.300 -0.059 0.000 2.069 940 I CB -1.993 35.999 38.000 -0.014 0.000 3.675 940 I HN 0.702 nan 8.210 nan 0.000 0.179 941 E N 5.521 125.721 120.200 0.000 0.000 2.182 941 E HA 0.530 4.879 4.350 -0.002 0.000 0.258 941 E C -0.155 176.482 176.600 0.060 0.000 0.879 941 E CA -0.662 55.785 56.400 0.079 0.000 0.754 941 E CB 1.005 30.715 29.700 0.017 0.000 1.162 941 E HN 0.131 nan 8.360 nan 0.000 0.419 942 F N 3.939 123.754 119.950 -0.226 0.000 2.456 942 F HA 0.209 4.735 4.527 -0.002 0.000 0.306 942 F C -1.334 174.351 175.800 -0.192 0.000 1.278 942 F CA -1.689 56.116 58.000 -0.324 0.000 1.264 942 F CB -0.476 38.253 39.000 -0.451 0.000 1.253 942 F HN 0.433 nan 8.300 nan 0.000 0.554 943 P HA 0.074 nan 4.420 nan 0.000 0.274 943 P C -2.199 175.183 177.300 0.137 0.000 1.260 943 P CA -0.846 62.281 63.100 0.046 0.000 0.793 943 P CB 0.207 31.891 31.700 -0.028 0.000 1.048 944 P HA -0.113 nan 4.420 nan 0.000 0.215 944 P C 0.693 178.078 177.300 0.142 0.000 1.157 944 P CA 1.539 64.707 63.100 0.114 0.000 0.856 944 P CB -0.177 31.574 31.700 0.084 0.000 0.786 945 D N -0.777 119.728 120.400 0.175 0.000 2.400 945 D HA -0.051 4.589 4.640 -0.002 0.000 0.243 945 D C -0.191 176.257 176.300 0.246 0.000 1.184 945 D CA -0.520 53.578 54.000 0.164 0.000 0.853 945 D CB -0.994 39.884 40.800 0.131 0.000 0.944 945 D HN 0.114 nan 8.370 nan 0.000 0.501 946 F N 2.650 122.678 119.950 0.130 0.000 2.438 946 F HA 0.112 4.638 4.527 -0.001 0.000 0.360 946 F C 0.513 176.342 175.800 0.048 0.000 1.118 946 F CA -1.314 56.767 58.000 0.134 0.000 1.164 946 F CB 0.644 39.703 39.000 0.098 0.000 1.131 946 F HN -0.241 nan 8.300 nan 0.000 0.527 947 D N 5.159 125.274 120.400 -0.474 0.000 2.479 947 D HA -0.090 4.549 4.640 -0.002 0.000 0.253 947 D C 0.644 176.645 176.300 -0.498 0.000 1.278 947 D CA 0.397 54.157 54.000 -0.400 0.000 1.145 947 D CB -0.097 40.502 40.800 -0.335 0.000 1.118 947 D HN 0.637 nan 8.370 nan 0.000 0.513 948 D N 1.780 122.033 120.400 -0.245 0.000 2.389 948 D HA -0.120 4.519 4.640 -0.002 0.000 0.221 948 D C 1.256 177.496 176.300 -0.100 0.000 0.974 948 D CA 0.585 54.522 54.000 -0.106 0.000 0.923 948 D CB 0.337 41.127 40.800 -0.018 0.000 0.892 948 D HN 0.297 nan 8.370 nan 0.000 0.518 949 N N -0.436 118.191 118.700 -0.123 0.000 2.499 949 N HA -0.008 4.731 4.740 -0.002 0.000 0.182 949 N C 1.532 176.995 175.510 -0.080 0.000 1.034 949 N CA 0.400 53.401 53.050 -0.081 0.000 0.882 949 N CB 0.194 38.640 38.487 -0.068 0.000 1.125 949 N HN -0.090 nan 8.380 nan 0.000 0.436 950 K N 0.776 121.103 120.400 -0.120 0.000 2.057 950 K HA 0.127 4.446 4.320 -0.002 0.000 0.207 950 K C 0.588 177.151 176.600 -0.061 0.000 1.049 950 K CA 1.177 57.407 56.287 -0.095 0.000 0.931 950 K CB 0.067 32.487 32.500 -0.135 0.000 0.714 950 K HN 0.121 nan 8.250 nan 0.000 0.440 951 M N 0.780 120.299 119.600 -0.134 0.000 3.003 951 M HA 0.194 4.674 4.480 -0.002 0.000 0.221 951 M C 0.563 176.883 176.300 0.033 0.000 1.126 951 M CA -0.231 55.038 55.300 -0.051 0.000 0.778 951 M CB 1.261 33.747 32.600 -0.190 0.000 1.380 951 M HN -0.052 nan 8.290 nan 0.000 0.508 952 K N 0.952 121.381 120.400 0.048 0.000 2.029 952 K HA -0.006 4.313 4.320 -0.002 0.000 0.205 952 K C 1.730 178.387 176.600 0.095 0.000 1.042 952 K CA 1.041 57.357 56.287 0.049 0.000 0.949 952 K CB 0.196 32.697 32.500 0.001 0.000 0.740 952 K HN 0.364 nan 8.250 nan 0.000 0.442 953 V N 2.860 122.853 119.914 0.132 0.000 2.688 953 V HA -0.166 3.953 4.120 -0.002 0.000 0.256 953 V C 1.499 177.812 176.094 0.364 0.000 1.084 953 V CA 2.316 64.725 62.300 0.182 0.000 1.103 953 V CB -0.458 31.485 31.823 0.199 0.000 0.688 953 V HN 0.537 nan 8.190 nan 0.000 0.480 954 E N -0.765 119.670 120.200 0.392 0.000 2.501 954 E HA -0.020 4.329 4.350 -0.002 0.000 0.201 954 E C 1.663 178.425 176.600 0.271 0.000 1.016 954 E CA -0.039 56.596 56.400 0.391 0.000 0.920 954 E CB 0.228 29.980 29.700 0.087 0.000 1.023 954 E HN 0.620 nan 8.360 nan 0.000 0.474 955 K N 2.095 122.650 120.400 0.259 0.000 2.214 955 K HA 0.001 4.320 4.320 -0.002 0.000 0.201 955 K C 2.146 178.853 176.600 0.179 0.000 1.049 955 K CA 0.541 56.980 56.287 0.254 0.000 0.978 955 K CB 0.260 32.873 32.500 0.187 0.000 0.842 955 K HN 0.056 nan 8.250 nan 0.000 0.474 956 K N 0.646 121.109 120.400 0.106 0.000 2.057 956 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 956 K C 2.058 178.770 176.600 0.186 0.000 1.050 956 K CA 1.154 57.471 56.287 0.050 0.000 0.935 956 K CB -0.394 32.030 32.500 -0.127 0.000 0.715 956 K HN 0.080 nan 8.250 nan 0.000 0.439 957 I N 1.665 122.412 120.570 0.294 0.000 2.127 957 I HA -0.280 3.889 4.170 -0.002 0.000 0.241 957 I C 2.603 178.951 176.117 0.385 0.000 1.075 957 I CA 1.483 63.060 61.300 0.463 0.000 1.334 957 I CB -0.236 38.108 38.000 0.574 0.000 1.040 957 I HN 0.143 nan 8.210 nan 0.000 0.405 958 I N -0.199 120.586 120.570 0.358 0.000 2.394 958 I HA -0.261 3.909 4.170 -0.002 0.000 0.251 958 I C 2.758 178.997 176.117 0.204 0.000 1.136 958 I CA 0.698 62.164 61.300 0.276 0.000 1.425 958 I CB -0.419 37.715 38.000 0.223 0.000 1.079 958 I HN 0.251 nan 8.210 nan 0.000 0.425 959 R N 1.474 122.146 120.500 0.287 0.000 2.113 959 R HA -0.193 4.146 4.340 -0.002 0.000 0.231 959 R C 2.311 178.722 176.300 0.184 0.000 1.129 959 R CA 1.905 58.164 56.100 0.264 0.000 0.915 959 R CB -0.935 29.496 30.300 0.217 0.000 0.837 959 R HN 0.299 nan 8.270 nan 0.000 0.430 960 L N 0.806 122.154 121.223 0.209 0.000 1.978 960 L HA -0.275 4.064 4.340 -0.002 0.000 0.218 960 L C 2.570 179.554 176.870 0.189 0.000 1.075 960 L CA 1.258 56.224 54.840 0.210 0.000 0.767 960 L CB -0.650 41.578 42.059 0.281 0.000 0.890 960 L HN 0.183 nan 8.230 nan 0.000 0.434 961 L N -0.289 121.049 121.223 0.191 0.000 2.357 961 L HA -0.201 4.138 4.340 -0.002 0.000 0.220 961 L C 1.952 178.874 176.870 0.086 0.000 1.123 961 L CA 1.730 56.660 54.840 0.149 0.000 0.782 961 L CB -0.537 41.615 42.059 0.155 0.000 0.910 961 L HN 0.421 nan 8.230 nan 0.000 0.442 962 I N -5.436 115.169 120.570 0.057 0.000 4.154 962 I HA 0.252 4.421 4.170 -0.002 0.000 0.334 962 I C 0.334 176.652 176.117 0.335 0.000 1.371 962 I CA -0.526 60.795 61.300 0.035 0.000 1.110 962 I CB -0.042 37.803 38.000 -0.257 0.000 1.085 962 I HN -0.114 nan 8.210 nan 0.000 0.398 963 D N 2.462 123.010 120.400 0.246 0.000 2.581 963 D HA -0.122 4.517 4.640 -0.002 0.000 0.238 963 D C 1.213 177.702 176.300 0.316 0.000 1.145 963 D CA 0.841 54.979 54.000 0.230 0.000 0.866 963 D CB 0.323 41.223 40.800 0.166 0.000 1.151 963 D HN 0.380 nan 8.370 nan 0.000 0.500 964 H N 2.172 121.306 119.070 0.106 0.000 2.457 964 H HA -0.164 4.391 4.556 -0.002 0.000 0.297 964 H C 0.209 175.551 175.328 0.024 0.000 1.092 964 H CA 0.757 56.833 56.048 0.047 0.000 1.309 964 H CB 0.303 30.076 29.762 0.018 0.000 1.382 964 H HN 0.448 nan 8.280 nan 0.000 0.535 965 D N 1.512 122.014 120.400 0.169 0.000 2.383 965 D HA 0.005 4.644 4.640 -0.002 0.000 0.245 965 D C -1.287 175.067 176.300 0.090 0.000 1.263 965 D CA -1.977 52.084 54.000 0.102 0.000 0.936 965 D CB 0.835 41.687 40.800 0.087 0.000 1.053 965 D HN 0.129 nan 8.370 nan 0.000 0.507 966 P HA -0.240 nan 4.420 nan 0.000 0.221 966 P C 0.465 177.799 177.300 0.057 0.000 1.141 966 P CA 0.965 64.096 63.100 0.050 0.000 0.794 966 P CB 0.342 32.051 31.700 0.015 0.000 0.764 967 N N 0.879 119.614 118.700 0.058 0.000 2.085 967 N HA -0.092 4.647 4.740 -0.002 0.000 0.191 967 N C 1.648 177.199 175.510 0.068 0.000 1.058 967 N CA 1.061 54.144 53.050 0.055 0.000 0.849 967 N CB -0.783 37.734 38.487 0.050 0.000 1.038 967 N HN 0.108 nan 8.380 nan 0.000 0.434 968 K N 1.326 121.773 120.400 0.079 0.000 2.228 968 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 968 K C 0.732 177.399 176.600 0.111 0.000 1.045 968 K CA 0.278 56.621 56.287 0.093 0.000 0.931 968 K CB -0.512 32.047 32.500 0.099 0.000 0.727 968 K HN 0.211 nan 8.250 nan 0.000 0.458 969 R N 2.421 122.990 120.500 0.114 0.000 2.473 969 R HA -0.019 4.320 4.340 -0.002 0.000 0.315 969 R C -2.196 174.169 176.300 0.108 0.000 0.972 969 R CA -0.824 55.354 56.100 0.130 0.000 1.047 969 R CB 0.354 30.735 30.300 0.135 0.000 0.932 969 R HN -0.007 nan 8.270 nan 0.000 0.411 970 P HA 0.080 nan 4.420 nan 0.000 0.272 970 P C -0.392 176.949 177.300 0.068 0.000 1.230 970 P CA -0.261 62.885 63.100 0.076 0.000 0.788 970 P CB 0.989 32.730 31.700 0.068 0.000 0.949 971 G N 0.236 109.062 108.800 0.043 0.000 2.425 971 G HA2 0.416 4.375 3.960 -0.002 0.000 0.302 971 G HA3 0.416 4.375 3.960 -0.002 0.000 0.302 971 G C 1.078 176.003 174.900 0.043 0.000 1.159 971 G CA -0.063 45.073 45.100 0.059 0.000 0.865 971 G HN 0.524 nan 8.290 nan 0.000 0.515 972 A N 1.618 124.480 122.820 0.070 0.000 1.859 972 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 972 A C 2.395 179.968 177.584 -0.018 0.000 1.242 972 A CA 2.500 54.541 52.037 0.007 0.000 0.661 972 A CB -0.741 18.256 19.000 -0.006 0.000 0.842 972 A HN 0.660 nan 8.150 nan 0.000 0.455 973 R N -0.830 119.673 120.500 0.004 0.000 2.154 973 R HA -0.133 4.206 4.340 -0.002 0.000 0.248 973 R C 2.204 178.481 176.300 -0.038 0.000 1.155 973 R CA 2.440 58.534 56.100 -0.010 0.000 0.979 973 R CB -1.276 29.029 30.300 0.008 0.000 0.869 973 R HN 0.612 nan 8.270 nan 0.000 0.452 974 T N 0.619 115.148 114.554 -0.041 0.000 2.643 974 T HA -0.140 4.209 4.350 -0.002 0.000 0.264 974 T C 1.539 176.144 174.700 -0.158 0.000 1.045 974 T CA 1.384 63.434 62.100 -0.082 0.000 1.155 974 T CB -0.377 68.455 68.868 -0.060 0.000 0.863 974 T HN 0.130 nan 8.240 nan 0.000 0.420 975 L N 1.103 122.240 121.223 -0.143 0.000 1.990 975 L HA -0.030 4.309 4.340 -0.002 0.000 0.213 975 L C 2.305 179.074 176.870 -0.168 0.000 1.072 975 L CA 1.589 56.315 54.840 -0.190 0.000 0.755 975 L CB -0.953 41.081 42.059 -0.042 0.000 0.889 975 L HN 0.286 nan 8.230 nan 0.000 0.432 976 L N -0.305 120.858 121.223 -0.099 0.000 2.137 976 L HA -0.285 4.054 4.340 -0.002 0.000 0.213 976 L C 1.687 178.506 176.870 -0.086 0.000 1.085 976 L CA 1.396 56.193 54.840 -0.070 0.000 0.760 976 L CB -0.596 41.434 42.059 -0.049 0.000 0.893 976 L HN 0.446 nan 8.230 nan 0.000 0.434 977 N N -1.210 117.419 118.700 -0.119 0.000 2.280 977 N HA -0.029 4.710 4.740 -0.002 0.000 0.192 977 N C 1.838 177.236 175.510 -0.187 0.000 1.109 977 N CA 0.887 53.868 53.050 -0.115 0.000 0.855 977 N CB 0.280 38.717 38.487 -0.083 0.000 0.974 977 N HN 0.311 nan 8.380 nan 0.000 0.482 978 S N -0.256 115.231 115.700 -0.355 0.000 2.474 978 S HA 0.029 4.498 4.470 -0.002 0.000 0.235 978 S C 1.676 176.045 174.600 -0.385 0.000 0.997 978 S CA 0.962 58.777 58.200 -0.643 0.000 0.949 978 S CB -0.290 61.948 63.200 -1.604 0.000 0.766 978 S HN 0.369 nan 8.310 nan 0.000 0.517 979 G N 0.112 108.812 108.800 -0.166 0.000 2.184 979 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.264 979 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.264 979 G C 0.498 175.503 174.900 0.175 0.000 0.975 979 G CA 0.417 45.528 45.100 0.018 0.000 0.642 979 G HN 0.525 nan 8.290 nan 0.000 0.536 980 W N -0.233 121.073 121.300 0.010 0.000 2.519 980 W HA 0.500 5.159 4.660 -0.001 0.000 0.266 980 W C 1.210 177.668 176.519 -0.101 0.000 1.253 980 W CA -0.328 57.018 57.345 0.001 0.000 1.274 980 W CB -0.745 28.763 29.460 0.079 0.000 1.114 980 W HN 0.226 nan 8.180 nan 0.000 0.596 981 L N 2.089 123.364 121.223 0.085 0.000 2.410 981 L HA 0.192 4.531 4.340 -0.002 0.000 0.273 981 L C -1.861 174.870 176.870 -0.232 0.000 1.152 981 L CA -1.698 53.070 54.840 -0.120 0.000 0.855 981 L CB -0.175 41.897 42.059 0.021 0.000 1.129 981 L HN -0.379 nan 8.230 nan 0.000 0.463 982 P HA 0.062 nan 4.420 nan 0.000 0.269 982 P C -0.694 176.504 177.300 -0.172 0.000 1.263 982 P CA -0.358 62.513 63.100 -0.380 0.000 0.813 982 P CB 0.244 31.555 31.700 -0.649 0.000 0.868 983 V N 1.782 121.644 119.914 -0.087 0.000 2.975 983 V HA -0.071 4.048 4.120 -0.002 0.000 0.300 983 V C 0.650 176.754 176.094 0.016 0.000 1.186 983 V CA -0.238 62.050 62.300 -0.020 0.000 1.311 983 V CB -0.208 31.616 31.823 0.001 0.000 0.917 983 V HN 0.376 nan 8.190 nan 0.000 0.512 984 K N 2.227 122.654 120.400 0.045 0.000 2.344 984 K HA 0.204 4.523 4.320 -0.002 0.000 0.260 984 K C -0.180 176.500 176.600 0.133 0.000 0.988 984 K CA -0.015 56.321 56.287 0.081 0.000 0.909 984 K CB 0.124 32.666 32.500 0.070 0.000 0.968 984 K HN 0.974 nan 8.250 nan 0.000 0.505 985 H N 0.177 119.256 119.070 0.016 0.000 2.670 985 H HA 0.111 4.666 4.556 -0.001 0.000 0.361 985 H C 0.527 175.865 175.328 0.015 0.000 1.169 985 H CA -0.238 55.816 56.048 0.011 0.000 1.198 985 H CB 1.375 31.143 29.762 0.010 0.000 1.700 985 H HN 0.552 nan 8.280 nan 0.000 0.542 986 Q N 0.730 120.161 119.800 -0.614 0.000 2.133 986 Q HA -0.240 4.099 4.340 -0.002 0.000 0.208 986 Q C 1.230 177.085 176.000 -0.242 0.000 0.991 986 Q CA 1.813 57.377 55.803 -0.398 0.000 0.867 986 Q CB -0.046 28.417 28.738 -0.458 0.000 0.911 986 Q HN 0.695 nan 8.270 nan 0.000 0.417 987 D N 0.797 121.045 120.400 -0.254 0.000 2.220 987 D HA -0.214 4.425 4.640 -0.002 0.000 0.198 987 D C 1.056 177.359 176.300 0.005 0.000 1.001 987 D CA 1.327 55.307 54.000 -0.033 0.000 0.875 987 D CB 0.083 40.952 40.800 0.114 0.000 0.921 987 D HN 0.419 nan 8.370 nan 0.000 0.454 988 E N -0.973 119.235 120.200 0.014 0.000 2.447 988 E HA 0.078 4.427 4.350 -0.002 0.000 0.195 988 E C 0.575 177.186 176.600 0.018 0.000 1.028 988 E CA -0.146 56.275 56.400 0.036 0.000 0.876 988 E CB 1.091 30.829 29.700 0.064 0.000 0.885 988 E HN 0.085 nan 8.360 nan 0.000 0.500 989 V N 0.000 119.907 119.914 -0.012 0.000 2.409 989 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 989 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 989 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 989 V HN 0.000 nan 8.190 nan 0.000 0.556