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 2iun_1_A 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 0.000 177.297 177.300 -0.005 0.000 1.155 583 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 583 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 584 E N -0.499 119.705 120.200 0.008 0.000 2.028 584 E HA 0.052 4.401 4.350 -0.000 0.000 0.191 584 E C 0.190 176.803 176.600 0.023 0.000 0.988 584 E CA 1.183 57.591 56.400 0.014 0.000 0.799 584 E CB 0.179 29.892 29.700 0.020 0.000 0.755 584 E HN 0.208 nan 8.360 nan 0.000 0.447 585 V N 0.650 120.595 119.914 0.052 0.000 2.487 585 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 585 V C -0.502 175.673 176.094 0.135 0.000 1.028 585 V CA -0.617 61.732 62.300 0.082 0.000 0.860 585 V CB 1.496 33.377 31.823 0.096 0.000 0.991 585 V HN 0.181 nan 8.190 nan 0.000 0.427 586 A N 3.385 126.301 122.820 0.160 0.000 2.380 586 A HA 0.993 5.313 4.320 -0.000 0.000 0.315 586 A C -0.060 177.805 177.584 0.468 0.000 1.101 586 A CA -0.379 51.832 52.037 0.290 0.000 0.771 586 A CB 1.989 21.126 19.000 0.228 0.000 1.287 586 A HN 0.942 nan 8.150 nan 0.000 0.436 587 T N -1.636 113.199 114.554 0.467 0.000 2.916 587 T HA 0.698 5.047 4.350 -0.000 0.000 0.292 587 T C -1.132 173.599 174.700 0.053 0.000 1.055 587 T CA -0.557 61.723 62.100 0.301 0.000 1.009 587 T CB 1.455 70.447 68.868 0.206 0.000 1.118 587 T HN 1.169 nan 8.240 nan 0.000 0.497 588 Y N 1.923 121.973 120.300 -0.416 0.000 2.441 588 Y HA 0.586 5.135 4.550 -0.001 0.000 0.334 588 Y C -1.118 174.552 175.900 -0.383 0.000 1.061 588 Y CA -0.742 56.952 58.100 -0.677 0.000 1.032 588 Y CB 1.540 39.083 38.460 -1.529 0.000 1.266 588 Y HN 1.232 nan 8.280 nan 0.000 0.441 589 H N 3.257 121.916 119.070 -0.686 0.000 2.930 589 H HA 0.820 5.375 4.556 -0.000 0.000 0.371 589 H C -1.257 173.646 175.328 -0.709 0.000 1.169 589 H CA -1.125 54.572 56.048 -0.584 0.000 1.157 589 H CB 1.250 30.800 29.762 -0.354 0.000 1.789 589 H HN 0.865 nan 8.280 nan 0.000 0.547 590 C N 0.998 119.997 119.300 -0.502 0.000 3.090 590 C HA 1.033 5.493 4.460 -0.000 0.000 0.305 590 C C 0.709 175.675 174.990 -0.040 0.000 1.292 590 C CA -0.001 58.800 59.018 -0.360 0.000 1.482 590 C CB 0.809 28.135 27.740 -0.690 0.000 1.897 590 C HN 1.821 nan 8.230 nan 0.000 0.469 591 G N 1.227 110.244 108.800 0.361 0.000 2.631 591 G HA2 0.262 4.221 3.960 -0.000 0.000 0.504 591 G HA3 0.262 4.221 3.960 -0.000 0.000 0.504 591 G C -1.493 173.680 174.900 0.454 0.000 1.306 591 G CA 0.136 45.568 45.100 0.555 0.000 0.897 591 G HN 1.348 nan 8.290 nan 0.000 0.520 592 D N 0.268 120.877 120.400 0.349 0.000 2.392 592 D HA 0.429 5.068 4.640 -0.000 0.000 0.228 592 D C 1.631 177.986 176.300 0.092 0.000 1.074 592 D CA -0.160 53.952 54.000 0.187 0.000 0.838 592 D CB 0.612 41.453 40.800 0.067 0.000 1.067 592 D HN 0.483 nan 8.370 nan 0.000 0.511 593 N N 4.083 122.696 118.700 -0.144 0.000 2.520 593 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 593 N C 1.243 176.592 175.510 -0.268 0.000 1.068 593 N CA 0.692 53.411 53.050 -0.551 0.000 0.911 593 N CB -0.284 37.576 38.487 -1.045 0.000 0.961 593 N HN 0.505 nan 8.380 nan 0.000 0.446 594 L N -0.101 121.035 121.223 -0.146 0.000 2.558 594 L HA 0.271 4.611 4.340 -0.000 0.000 0.225 594 L C 0.387 177.212 176.870 -0.076 0.000 1.128 594 L CA -0.093 54.688 54.840 -0.097 0.000 0.868 594 L CB -0.337 41.681 42.059 -0.068 0.000 1.006 594 L HN 0.002 nan 8.230 nan 0.000 0.454 595 L N 0.371 121.546 121.223 -0.080 0.000 3.660 595 L HA -0.308 4.032 4.340 -0.000 0.000 0.440 595 L C 0.869 177.614 176.870 -0.207 0.000 1.262 595 L CA 0.351 55.115 54.840 -0.127 0.000 0.837 595 L CB -1.481 40.529 42.059 -0.081 0.000 1.689 595 L HN 0.397 nan 8.230 nan 0.000 0.890 596 E N -1.349 118.750 120.200 -0.170 0.000 2.514 596 E HA 0.139 4.489 4.350 -0.000 0.000 0.215 596 E C 0.288 176.836 176.600 -0.086 0.000 0.946 596 E CA 0.102 56.450 56.400 -0.087 0.000 1.038 596 E CB 0.674 30.374 29.700 0.001 0.000 1.069 596 E HN 0.412 nan 8.360 nan 0.000 0.503 597 S N 0.966 116.565 115.700 -0.169 0.000 2.423 597 S HA 0.252 4.722 4.470 -0.000 0.000 0.317 597 S C -0.794 173.686 174.600 -0.199 0.000 1.065 597 S CA -0.495 57.665 58.200 -0.067 0.000 1.111 597 S CB 0.118 63.312 63.200 -0.009 0.000 0.968 597 S HN 0.161 nan 8.310 nan 0.000 0.474 598 Y N 2.440 122.743 120.300 0.004 0.000 2.735 598 Y HA 0.176 4.726 4.550 -0.001 0.000 0.354 598 Y C 0.771 176.613 175.900 -0.096 0.000 1.288 598 Y CA -1.022 57.049 58.100 -0.048 0.000 1.836 598 Y CB -0.587 37.852 38.460 -0.036 0.000 1.920 598 Y HN 0.632 nan 8.280 nan 0.000 0.438 599 D N -1.786 118.602 120.400 -0.021 0.000 2.479 599 D HA 0.116 4.755 4.640 -0.000 0.000 0.218 599 D C -0.088 176.175 176.300 -0.061 0.000 1.177 599 D CA 0.178 54.163 54.000 -0.026 0.000 0.830 599 D CB 0.355 41.176 40.800 0.034 0.000 1.014 599 D HN 0.034 nan 8.370 nan 0.000 0.503 600 I N 1.022 121.499 120.570 -0.156 0.000 2.353 600 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 600 I C -0.113 175.894 176.117 -0.183 0.000 0.992 600 I CA -1.056 60.107 61.300 -0.228 0.000 1.268 600 I CB 0.271 38.011 38.000 -0.434 0.000 1.387 600 I HN -0.163 nan 8.210 nan 0.000 0.478 601 F N 4.282 124.133 119.950 -0.165 0.000 2.427 601 F HA 0.481 5.009 4.527 0.000 0.000 0.352 601 F C 0.733 176.542 175.800 0.016 0.000 1.100 601 F CA -0.155 57.809 58.000 -0.061 0.000 1.191 601 F CB 1.067 40.088 39.000 0.037 0.000 1.128 601 F HN 0.525 nan 8.300 nan 0.000 0.533 602 A N 2.788 125.627 122.820 0.032 0.000 2.343 602 A HA 0.579 4.899 4.320 -0.000 0.000 0.316 602 A C -0.392 177.104 177.584 -0.147 0.000 1.104 602 A CA -0.639 51.446 52.037 0.080 0.000 0.768 602 A CB 1.245 20.287 19.000 0.070 0.000 1.213 602 A HN 0.581 nan 8.150 nan 0.000 0.456 603 S N 1.416 116.904 115.700 -0.354 0.000 2.537 603 S HA 0.648 5.118 4.470 -0.000 0.000 0.275 603 S C -0.501 173.967 174.600 -0.220 0.000 1.272 603 S CA -0.254 57.585 58.200 -0.601 0.000 1.050 603 S CB -0.042 62.231 63.200 -1.545 0.000 0.961 603 S HN 0.530 nan 8.310 nan 0.000 0.496 604 L N 5.111 126.134 121.223 -0.334 0.000 2.301 604 L HA 0.658 4.998 4.340 -0.000 0.000 0.264 604 L C -2.197 174.301 176.870 -0.619 0.000 1.016 604 L CA -2.101 52.470 54.840 -0.449 0.000 0.821 604 L CB 1.391 43.203 42.059 -0.412 0.000 1.346 604 L HN 0.456 nan 8.230 nan 0.000 0.429 605 P HA 0.147 nan 4.420 nan 0.000 0.270 605 P C -0.587 176.573 177.300 -0.234 0.000 1.223 605 P CA 0.102 62.914 63.100 -0.479 0.000 0.785 605 P CB 0.224 31.725 31.700 -0.332 0.000 0.923 606 N N -0.544 118.093 118.700 -0.106 0.000 2.735 606 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 606 N C -0.051 175.398 175.510 -0.102 0.000 1.083 606 N CA 1.557 54.558 53.050 -0.082 0.000 0.703 606 N CB -2.549 35.880 38.487 -0.097 0.000 1.005 606 N HN 0.602 nan 8.380 nan 0.000 0.550 607 T N -2.070 112.426 114.554 -0.096 0.000 4.712 607 T HA -0.214 4.136 4.350 -0.000 0.000 0.304 607 T C 0.225 174.841 174.700 -0.139 0.000 1.250 607 T CA 1.200 63.243 62.100 -0.093 0.000 2.371 607 T CB -0.684 68.152 68.868 -0.053 0.000 1.829 607 T HN 0.503 nan 8.240 nan 0.000 0.953 608 N N 0.234 118.816 118.700 -0.197 0.000 2.447 608 N HA 0.799 5.538 4.740 -0.000 0.000 0.271 608 N C -0.125 175.210 175.510 -0.293 0.000 1.226 608 N CA 0.286 53.190 53.050 -0.243 0.000 0.980 608 N CB 1.634 39.940 38.487 -0.301 0.000 1.206 608 N HN 0.531 nan 8.380 nan 0.000 0.558 609 A N -0.650 121.975 122.820 -0.324 0.000 2.594 609 A HA 0.816 5.136 4.320 -0.000 0.000 0.295 609 A C -1.582 175.709 177.584 -0.488 0.000 1.071 609 A CA -0.520 51.310 52.037 -0.345 0.000 0.685 609 A CB 1.384 20.289 19.000 -0.158 0.000 1.285 609 A HN 0.697 nan 8.150 nan 0.000 0.405 610 A N 1.178 123.642 122.820 -0.593 0.000 2.556 610 A HA 0.805 5.125 4.320 -0.000 0.000 0.294 610 A C -1.211 176.012 177.584 -0.602 0.000 1.091 610 A CA -0.713 50.883 52.037 -0.735 0.000 0.704 610 A CB 1.351 19.535 19.000 -1.361 0.000 1.300 610 A HN 0.573 nan 8.150 nan 0.000 0.406 611 K N 0.872 120.966 120.400 -0.511 0.000 2.159 611 K HA 0.607 4.927 4.320 -0.000 0.000 0.266 611 K C -0.312 176.184 176.600 -0.174 0.000 0.975 611 K CA -0.313 55.722 56.287 -0.420 0.000 0.865 611 K CB 1.686 33.953 32.500 -0.387 0.000 1.087 611 K HN 0.988 nan 8.250 nan 0.000 0.446 612 V N -1.904 117.937 119.914 -0.122 0.000 3.141 612 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 612 V C -0.755 175.263 176.094 -0.128 0.000 1.157 612 V CA -1.236 61.048 62.300 -0.027 0.000 1.041 612 V CB 1.847 33.613 31.823 -0.095 0.000 1.071 612 V HN 0.735 nan 8.190 nan 0.000 0.441 613 A N 1.007 123.655 122.820 -0.287 0.000 2.317 613 A HA 1.027 5.347 4.320 -0.000 0.000 0.327 613 A C 0.010 177.518 177.584 -0.128 0.000 1.178 613 A CA -0.042 51.766 52.037 -0.381 0.000 0.817 613 A CB 0.925 19.459 19.000 -0.776 0.000 1.189 613 A HN 2.432 nan 8.150 nan 0.000 0.489 614 A N 1.164 123.989 122.820 0.008 0.000 2.556 614 A HA 0.765 5.084 4.320 -0.000 0.000 0.294 614 A C -1.665 176.160 177.584 0.401 0.000 1.091 614 A CA -0.413 51.742 52.037 0.197 0.000 0.704 614 A CB 1.219 20.347 19.000 0.215 0.000 1.300 614 A HN 1.591 nan 8.150 nan 0.000 0.406 615 Y N 0.032 120.496 120.300 0.273 0.000 2.470 615 Y HA 0.570 5.119 4.550 -0.001 0.000 0.341 615 Y C -0.928 175.111 175.900 0.232 0.000 1.021 615 Y CA -0.858 57.386 58.100 0.240 0.000 1.025 615 Y CB 1.867 40.399 38.460 0.120 0.000 1.266 615 Y HN 1.123 nan 8.280 nan 0.000 0.448 616 C N 7.695 126.690 119.300 -0.509 0.000 2.482 616 C HA 0.811 5.271 4.460 -0.000 0.000 0.317 616 C C -1.294 173.373 174.990 -0.537 0.000 1.197 616 C CA -0.511 58.325 59.018 -0.305 0.000 1.432 616 C CB 0.823 28.478 27.740 -0.142 0.000 2.062 616 C HN 1.034 nan 8.230 nan 0.000 0.471 617 R N 5.152 125.504 120.500 -0.247 0.000 2.575 617 R HA 0.811 5.151 4.340 -0.000 0.000 0.293 617 R C -1.753 174.510 176.300 -0.062 0.000 0.983 617 R CA -0.542 55.474 56.100 -0.139 0.000 0.887 617 R CB 1.115 31.400 30.300 -0.025 0.000 1.184 617 R HN 0.826 nan 8.270 nan 0.000 0.445 618 L N 2.819 124.025 121.223 -0.029 0.000 2.362 618 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 618 L C -0.690 176.247 176.870 0.111 0.000 1.002 618 L CA -1.062 53.780 54.840 0.003 0.000 0.818 618 L CB 2.225 44.303 42.059 0.032 0.000 1.298 618 L HN 0.729 nan 8.230 nan 0.000 0.420 619 A N 2.039 124.934 122.820 0.125 0.000 2.343 619 A HA 0.879 5.199 4.320 -0.000 0.000 0.308 619 A C -0.730 176.934 177.584 0.133 0.000 1.092 619 A CA -0.462 51.679 52.037 0.173 0.000 0.751 619 A CB 1.577 20.625 19.000 0.080 0.000 1.203 619 A HN 0.735 nan 8.150 nan 0.000 0.452 620 A N 1.688 124.604 122.820 0.161 0.000 2.303 620 A HA 0.849 5.169 4.320 -0.000 0.000 0.320 620 A C -0.054 177.509 177.584 -0.035 0.000 1.192 620 A CA 0.096 52.107 52.037 -0.043 0.000 0.821 620 A CB 0.844 19.651 19.000 -0.322 0.000 1.188 620 A HN 2.325 nan 8.150 nan 0.000 0.492 621 A N 1.558 124.350 122.820 -0.047 0.000 2.408 621 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 621 A C 0.746 178.309 177.584 -0.035 0.000 1.040 621 A CA 0.117 52.138 52.037 -0.027 0.000 0.707 621 A CB 0.574 19.568 19.000 -0.009 0.000 1.235 621 A HN 2.698 nan 8.150 nan 0.000 0.418 622 G N 0.911 109.695 108.800 -0.026 0.000 2.179 622 G HA2 0.149 4.109 3.960 -0.000 0.000 0.257 622 G HA3 0.149 4.109 3.960 -0.000 0.000 0.257 622 G C 1.680 176.574 174.900 -0.010 0.000 1.010 622 G CA 1.397 46.483 45.100 -0.024 0.000 0.736 622 G HN 2.891 nan 8.290 nan 0.000 0.513 623 G N -3.135 105.674 108.800 0.014 0.000 2.195 623 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.246 623 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.246 623 G C 0.347 175.258 174.900 0.018 0.000 0.984 623 G CA 0.518 45.675 45.100 0.094 0.000 0.633 623 G HN 1.668 nan 8.290 nan 0.000 0.525 624 V N 1.182 121.066 119.914 -0.049 0.000 2.435 624 V HA 0.670 4.790 4.120 -0.000 0.000 0.290 624 V C 0.335 176.320 176.094 -0.182 0.000 1.030 624 V CA -0.771 61.471 62.300 -0.098 0.000 0.881 624 V CB 1.877 33.664 31.823 -0.059 0.000 0.983 624 V HN 0.302 nan 8.190 nan 0.000 0.445 625 V N 3.789 123.492 119.914 -0.352 0.000 2.417 625 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 625 V C 0.071 175.950 176.094 -0.358 0.000 1.024 625 V CA -0.194 61.850 62.300 -0.427 0.000 0.861 625 V CB 1.849 33.195 31.823 -0.795 0.000 0.985 625 V HN 0.898 nan 8.190 nan 0.000 0.436 626 S N 2.195 117.769 115.700 -0.210 0.000 2.532 626 S HA 0.969 5.439 4.470 -0.000 0.000 0.301 626 S C 0.207 174.649 174.600 -0.262 0.000 1.083 626 S CA -0.191 57.884 58.200 -0.208 0.000 1.025 626 S CB 2.025 65.156 63.200 -0.114 0.000 1.056 626 S HN 1.239 nan 8.310 nan 0.000 0.494 627 G N 0.600 109.124 108.800 -0.460 0.000 2.488 627 G HA2 0.648 4.608 3.960 -0.000 0.000 0.301 627 G HA3 0.648 4.608 3.960 -0.000 0.000 0.301 627 G C -1.195 173.410 174.900 -0.492 0.000 1.339 627 G CA -0.379 44.443 45.100 -0.463 0.000 0.803 627 G HN 0.849 nan 8.290 nan 0.000 0.482 628 T N -2.391 112.051 114.554 -0.187 0.000 2.906 628 T HA 0.730 5.080 4.350 -0.000 0.000 0.295 628 T C -1.245 173.619 174.700 0.273 0.000 1.075 628 T CA -0.675 61.470 62.100 0.075 0.000 1.005 628 T CB 2.102 71.026 68.868 0.095 0.000 1.136 628 T HN 1.206 nan 8.240 nan 0.000 0.498 629 I N 0.943 121.747 120.570 0.391 0.000 2.545 629 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 629 I C -0.908 175.397 176.117 0.314 0.000 1.040 629 I CA -0.644 60.888 61.300 0.387 0.000 1.068 629 I CB 2.141 40.424 38.000 0.471 0.000 1.251 629 I HN 0.953 nan 8.210 nan 0.000 0.424 630 Q N 5.787 125.773 119.800 0.309 0.000 2.356 630 Q HA 0.832 5.172 4.340 -0.000 0.000 0.270 630 Q C -2.164 173.975 176.000 0.230 0.000 1.058 630 Q CA -0.697 55.254 55.803 0.246 0.000 0.802 630 Q CB 2.248 31.117 28.738 0.218 0.000 1.303 630 Q HN 0.589 nan 8.270 nan 0.000 0.444 631 V N 1.938 121.960 119.914 0.180 0.000 2.888 631 V HA 0.692 4.811 4.120 -0.000 0.000 0.309 631 V C -0.735 175.429 176.094 0.116 0.000 1.114 631 V CA -0.625 61.751 62.300 0.126 0.000 0.940 631 V CB 2.177 34.038 31.823 0.064 0.000 1.021 631 V HN 0.867 nan 8.190 nan 0.000 0.426 632 T N 1.815 116.353 114.554 -0.026 0.000 2.894 632 T HA 0.789 5.139 4.350 -0.000 0.000 0.309 632 T C -1.135 173.384 174.700 -0.301 0.000 1.208 632 T CA -0.081 61.897 62.100 -0.202 0.000 1.016 632 T CB 1.940 70.766 68.868 -0.070 0.000 1.192 632 T HN 0.998 nan 8.240 nan 0.000 0.491 633 S N 1.173 116.453 115.700 -0.700 0.000 2.636 633 S HA 0.768 5.238 4.470 -0.000 0.000 0.268 633 S C -2.137 172.287 174.600 -0.294 0.000 1.159 633 S CA -0.697 57.321 58.200 -0.303 0.000 0.815 633 S CB 0.951 64.023 63.200 -0.212 0.000 1.130 633 S HN 0.816 nan 8.310 nan 0.000 0.471 634 Y N -0.495 119.731 120.300 -0.122 0.000 2.576 634 Y HA 0.851 5.400 4.550 -0.001 0.000 0.346 634 Y C 0.867 176.732 175.900 -0.059 0.000 1.018 634 Y CA -0.579 57.492 58.100 -0.048 0.000 1.050 634 Y CB 0.734 39.105 38.460 -0.148 0.000 1.280 634 Y HN 0.622 nan 8.280 nan 0.000 0.474 635 A N 1.498 124.190 122.820 -0.214 0.000 1.948 635 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 635 A C 2.114 179.555 177.584 -0.238 0.000 1.177 635 A CA 2.208 53.838 52.037 -0.678 0.000 0.636 635 A CB -1.692 16.870 19.000 -0.731 0.000 0.815 635 A HN 1.277 nan 8.150 nan 0.000 0.449 636 G N -0.719 108.041 108.800 -0.067 0.000 2.485 636 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.221 636 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.221 636 G C 1.574 176.375 174.900 -0.165 0.000 1.115 636 G CA 0.842 45.920 45.100 -0.037 0.000 0.751 636 G HN 0.575 nan 8.290 nan 0.000 0.567 637 R N -1.488 118.812 120.500 -0.333 0.000 2.359 637 R HA 0.137 4.476 4.340 -0.000 0.000 0.231 637 R C -0.247 175.973 176.300 -0.134 0.000 0.913 637 R CA -0.345 55.567 56.100 -0.314 0.000 1.075 637 R CB 0.274 30.234 30.300 -0.567 0.000 1.087 637 R HN 0.313 nan 8.270 nan 0.000 0.515 638 W N 2.770 123.928 121.300 -0.237 0.000 2.702 638 W HA 0.336 4.997 4.660 0.002 0.000 0.331 638 W C -2.539 173.903 176.519 -0.128 0.000 1.049 638 W CA -2.291 54.978 57.345 -0.127 0.000 1.230 638 W CB 1.792 31.252 29.460 0.001 0.000 1.408 638 W HN -0.186 nan 8.180 nan 0.000 0.492 639 P HA 0.041 nan 4.420 nan 0.000 0.271 639 P C -0.389 176.886 177.300 -0.042 0.000 1.216 639 P CA 0.168 63.183 63.100 -0.142 0.000 0.776 639 P CB 0.890 32.429 31.700 -0.268 0.000 0.881 640 K N 2.183 122.567 120.400 -0.026 0.000 2.765 640 K HA 0.299 4.619 4.320 -0.000 0.000 0.246 640 K C 0.141 176.757 176.600 0.026 0.000 1.254 640 K CA -0.434 55.878 56.287 0.042 0.000 1.219 640 K CB -0.327 32.189 32.500 0.026 0.000 1.747 640 K HN 0.385 nan 8.250 nan 0.000 0.372 641 V N -3.436 116.462 119.914 -0.027 0.000 2.888 641 V HA 0.894 5.013 4.120 -0.000 0.000 0.309 641 V C 0.073 176.165 176.094 -0.004 0.000 1.114 641 V CA 0.206 62.489 62.300 -0.028 0.000 0.940 641 V CB 1.605 33.379 31.823 -0.082 0.000 1.021 641 V HN 0.695 nan 8.190 nan 0.000 0.426 642 G N 2.799 111.654 108.800 0.092 0.000 2.681 642 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.220 642 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.220 642 G C -0.722 174.387 174.900 0.349 0.000 1.353 642 G CA 0.141 45.352 45.100 0.184 0.000 0.872 642 G HN 1.819 nan 8.290 nan 0.000 0.557 643 N N -0.465 118.449 118.700 0.358 0.000 2.410 643 N HA 0.506 5.246 4.740 -0.000 0.000 0.287 643 N C 1.365 176.976 175.510 0.168 0.000 1.044 643 N CA 0.358 53.552 53.050 0.240 0.000 0.881 643 N CB 1.871 40.429 38.487 0.118 0.000 1.405 643 N HN 1.103 nan 8.380 nan 0.000 0.490 644 S N 1.928 117.526 115.700 -0.169 0.000 2.406 644 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 644 S C 1.699 176.201 174.600 -0.163 0.000 1.020 644 S CA 0.976 58.923 58.200 -0.421 0.000 0.965 644 S CB -0.282 62.317 63.200 -1.001 0.000 0.798 644 S HN 0.270 nan 8.310 nan 0.000 0.488 645 V N 2.918 122.769 119.914 -0.106 0.000 2.343 645 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 645 V C 3.158 179.240 176.094 -0.020 0.000 1.051 645 V CA 2.140 64.404 62.300 -0.061 0.000 1.036 645 V CB -1.542 30.257 31.823 -0.040 0.000 0.654 645 V HN 0.891 nan 8.190 nan 0.000 0.451 646 T N -2.903 111.659 114.554 0.014 0.000 3.031 646 T HA -0.055 4.294 4.350 -0.000 0.000 0.254 646 T C 1.395 176.127 174.700 0.054 0.000 1.060 646 T CA 0.929 63.048 62.100 0.032 0.000 1.135 646 T CB -0.193 68.699 68.868 0.041 0.000 0.896 646 T HN 0.413 nan 8.240 nan 0.000 0.472 647 D N 1.603 122.059 120.400 0.094 0.000 2.305 647 D HA 0.312 4.952 4.640 -0.000 0.000 0.206 647 D C 1.404 177.774 176.300 0.117 0.000 0.974 647 D CA 1.053 55.131 54.000 0.131 0.000 0.871 647 D CB -0.332 40.598 40.800 0.217 0.000 0.947 647 D HN 0.733 nan 8.370 nan 0.000 0.516 648 G N 0.777 109.618 108.800 0.070 0.000 2.758 648 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.686 648 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.686 648 G C -0.522 174.440 174.900 0.103 0.000 1.389 648 G CA -0.680 44.437 45.100 0.028 0.000 0.845 648 G HN 0.194 nan 8.290 nan 0.000 0.572 649 I N 1.254 121.830 120.570 0.011 0.000 2.291 649 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 649 I C 0.531 176.777 176.117 0.214 0.000 1.050 649 I CA -0.233 61.140 61.300 0.122 0.000 1.245 649 I CB 1.099 38.910 38.000 -0.315 0.000 1.405 649 I HN 0.321 nan 8.210 nan 0.000 0.478 650 K N 7.400 128.022 120.400 0.370 0.000 2.270 650 K HA 0.779 5.099 4.320 -0.000 0.000 0.255 650 K C -1.032 175.807 176.600 0.397 0.000 0.936 650 K CA -0.580 55.864 56.287 0.262 0.000 0.809 650 K CB 2.166 34.768 32.500 0.170 0.000 1.131 650 K HN 0.468 nan 8.250 nan 0.000 0.427 651 F N -0.843 119.282 119.950 0.291 0.000 2.807 651 F HA 0.774 5.300 4.527 -0.001 0.000 0.316 651 F C -1.937 174.124 175.800 0.435 0.000 1.162 651 F CA -1.311 56.847 58.000 0.263 0.000 0.910 651 F CB 0.964 40.133 39.000 0.282 0.000 1.314 651 F HN 0.471 nan 8.300 nan 0.000 0.454 652 A N 1.689 124.831 122.820 0.538 0.000 2.515 652 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 652 A C -1.367 176.518 177.584 0.502 0.000 1.059 652 A CA -0.552 51.694 52.037 0.349 0.000 0.698 652 A CB 1.670 20.731 19.000 0.102 0.000 1.289 652 A HN 1.538 nan 8.150 nan 0.000 0.404 653 I N -0.732 120.081 120.570 0.405 0.000 2.892 653 I HA 0.875 5.044 4.170 -0.000 0.000 0.306 653 I C -1.608 174.627 176.117 0.197 0.000 1.078 653 I CA -1.088 60.482 61.300 0.450 0.000 1.032 653 I CB 2.156 40.410 38.000 0.424 0.000 1.229 653 I HN 0.306 nan 8.210 nan 0.000 0.435 654 V N 4.972 124.974 119.914 0.147 0.000 2.417 654 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 654 V C 0.044 176.334 176.094 0.327 0.000 1.024 654 V CA -0.611 61.712 62.300 0.039 0.000 0.861 654 V CB 1.709 33.348 31.823 -0.307 0.000 0.985 654 V HN 0.551 nan 8.190 nan 0.000 0.436 655 V N 4.591 124.626 119.914 0.202 0.000 2.432 655 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 655 V C 0.416 176.513 176.094 0.005 0.000 1.043 655 V CA -0.181 62.188 62.300 0.115 0.000 0.925 655 V CB 1.761 33.582 31.823 -0.003 0.000 0.985 655 V HN 1.009 nan 8.190 nan 0.000 0.466 656 S N 4.244 119.931 115.700 -0.023 0.000 2.130 656 S HA 0.377 4.847 4.470 -0.000 0.000 0.165 656 S C -2.163 172.402 174.600 -0.058 0.000 1.677 656 S CA -1.251 56.940 58.200 -0.015 0.000 1.227 656 S CB 1.246 64.483 63.200 0.061 0.000 1.115 656 S HN 0.494 nan 8.310 nan 0.000 0.452 657 P HA -0.061 nan 4.420 nan 0.000 0.216 657 P C -1.529 175.719 177.300 -0.088 0.000 1.150 657 P CA 1.357 64.328 63.100 -0.215 0.000 0.843 657 P CB -0.981 30.541 31.700 -0.297 0.000 0.787 658 P HA 0.050 nan 4.420 nan 0.000 0.255 658 P C 1.106 178.389 177.300 -0.028 0.000 1.357 658 P CA 0.443 63.478 63.100 -0.109 0.000 0.839 658 P CB -0.976 30.689 31.700 -0.058 0.000 1.356 659 M N -0.620 118.983 119.600 0.006 0.000 2.460 659 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 659 M C 1.126 177.438 176.300 0.019 0.000 1.071 659 M CA 1.798 57.116 55.300 0.030 0.000 1.096 659 M CB -0.947 31.693 32.600 0.067 0.000 1.408 659 M HN -0.196 nan 8.290 nan 0.000 0.463 660 D N 2.478 122.880 120.400 0.002 0.000 2.183 660 D HA -0.204 4.436 4.640 -0.000 0.000 0.203 660 D C 1.455 177.749 176.300 -0.009 0.000 0.969 660 D CA 1.631 55.627 54.000 -0.007 0.000 0.842 660 D CB -0.452 40.336 40.800 -0.020 0.000 0.957 660 D HN 0.760 nan 8.370 nan 0.000 0.484 661 K N -0.841 119.550 120.400 -0.015 0.000 2.374 661 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 661 K C -0.132 176.482 176.600 0.023 0.000 1.040 661 K CA -0.303 55.984 56.287 0.001 0.000 1.085 661 K CB 0.690 33.186 32.500 -0.006 0.000 0.873 661 K HN -0.151 nan 8.250 nan 0.000 0.539 662 D N 1.199 121.614 120.400 0.025 0.000 2.472 662 D HA 0.222 4.862 4.640 -0.000 0.000 0.248 662 D C -2.338 173.978 176.300 0.026 0.000 1.271 662 D CA -2.114 51.905 54.000 0.032 0.000 0.888 662 D CB 1.757 42.588 40.800 0.052 0.000 1.337 662 D HN -0.184 nan 8.370 nan 0.000 0.526 663 P HA -0.027 nan 4.420 nan 0.000 0.222 663 P C 1.405 178.717 177.300 0.020 0.000 1.147 663 P CA 0.450 63.565 63.100 0.025 0.000 0.790 663 P CB 0.345 32.057 31.700 0.020 0.000 0.780 664 R N -0.043 120.465 120.500 0.013 0.000 2.237 664 R HA -0.003 4.337 4.340 -0.000 0.000 0.219 664 R C 1.985 178.282 176.300 -0.005 0.000 1.080 664 R CA 1.443 57.546 56.100 0.004 0.000 0.995 664 R CB -0.936 29.367 30.300 0.004 0.000 0.875 664 R HN 0.324 nan 8.270 nan 0.000 0.462 665 S N 0.251 115.952 115.700 0.002 0.000 2.561 665 S HA -0.033 4.436 4.470 -0.000 0.000 0.225 665 S C 0.921 175.517 174.600 -0.006 0.000 0.977 665 S CA -0.029 58.165 58.200 -0.011 0.000 0.926 665 S CB -0.176 63.029 63.200 0.008 0.000 0.769 665 S HN 0.039 nan 8.310 nan 0.000 0.533 666 N N 1.865 120.581 118.700 0.027 0.000 3.050 666 N HA 0.245 4.984 4.740 -0.000 0.000 0.289 666 N C 0.588 176.114 175.510 0.027 0.000 1.209 666 N CA -0.209 52.893 53.050 0.087 0.000 1.154 666 N CB -0.564 37.994 38.487 0.119 0.000 1.444 666 N HN 0.440 nan 8.380 nan 0.000 0.529 667 L N -0.320 120.869 121.223 -0.057 0.000 2.156 667 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 667 L C 1.688 178.583 176.870 0.042 0.000 1.095 667 L CA 0.682 55.434 54.840 -0.146 0.000 0.770 667 L CB -0.113 41.550 42.059 -0.660 0.000 0.914 667 L HN 0.294 nan 8.230 nan 0.000 0.439 668 S N -1.315 114.407 115.700 0.037 0.000 2.558 668 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 668 S C 0.467 174.997 174.600 -0.117 0.000 0.975 668 S CA -0.029 58.202 58.200 0.052 0.000 0.912 668 S CB 0.128 63.260 63.200 -0.114 0.000 0.776 668 S HN 0.376 nan 8.310 nan 0.000 0.526 669 Q N -0.544 119.219 119.800 -0.063 0.000 2.481 669 Q HA -0.161 4.179 4.340 -0.000 0.000 0.283 669 Q C -1.219 174.797 176.000 0.027 0.000 1.292 669 Q CA 0.062 55.870 55.803 0.008 0.000 0.819 669 Q CB -1.784 26.967 28.738 0.021 0.000 1.202 669 Q HN 0.581 nan 8.270 nan 0.000 0.446 670 W N 0.408 121.771 121.300 0.106 0.000 2.209 670 W HA 0.024 4.684 4.660 -0.000 0.000 0.344 670 W C 1.503 178.057 176.519 0.059 0.000 1.285 670 W CA -0.088 57.307 57.345 0.084 0.000 1.267 670 W CB 0.224 29.724 29.460 0.065 0.000 1.167 670 W HN 0.297 nan 8.180 nan 0.000 0.574 671 L N 2.423 123.815 121.223 0.282 0.000 2.313 671 L HA 0.217 4.557 4.340 -0.000 0.000 0.214 671 L C 1.301 178.248 176.870 0.128 0.000 1.119 671 L CA 0.952 55.892 54.840 0.167 0.000 0.809 671 L CB -0.861 41.277 42.059 0.131 0.000 0.933 671 L HN 0.683 nan 8.230 nan 0.000 0.449 672 G N -1.269 107.608 108.800 0.128 0.000 2.315 672 G HA2 0.559 4.518 3.960 -0.000 0.000 0.294 672 G HA3 0.559 4.518 3.960 -0.000 0.000 0.294 672 G C -2.188 172.654 174.900 -0.098 0.000 1.300 672 G CA -0.054 45.060 45.100 0.023 0.000 0.843 672 G HN 0.072 nan 8.290 nan 0.000 0.527 673 A N -0.983 121.696 122.820 -0.236 0.000 2.469 673 A HA 0.958 5.278 4.320 -0.000 0.000 0.299 673 A C -0.458 176.789 177.584 -0.563 0.000 1.098 673 A CA -0.415 51.288 52.037 -0.556 0.000 0.737 673 A CB 1.979 20.549 19.000 -0.717 0.000 1.312 673 A HN 1.240 nan 8.150 nan 0.000 0.414 674 T N 0.882 114.921 114.554 -0.859 0.000 2.841 674 T HA 0.563 4.912 4.350 -0.000 0.000 0.285 674 T C -0.872 173.474 174.700 -0.590 0.000 0.991 674 T CA -0.295 61.417 62.100 -0.647 0.000 0.966 674 T CB 1.285 69.709 68.868 -0.740 0.000 0.962 674 T HN 0.547 nan 8.240 nan 0.000 0.438 675 V N 3.931 123.691 119.914 -0.257 0.000 2.581 675 V HA 0.694 4.814 4.120 -0.000 0.000 0.303 675 V C -0.894 175.257 176.094 0.096 0.000 1.041 675 V CA -0.884 61.375 62.300 -0.067 0.000 0.907 675 V CB 1.633 33.473 31.823 0.029 0.000 0.994 675 V HN 0.852 nan 8.190 nan 0.000 0.442 676 F N 6.765 126.728 119.950 0.021 0.000 2.556 676 F HA 0.759 5.285 4.527 -0.000 0.000 0.314 676 F C -2.456 173.397 175.800 0.087 0.000 1.106 676 F CA -2.404 55.625 58.000 0.048 0.000 0.911 676 F CB 2.601 41.632 39.000 0.051 0.000 1.190 676 F HN 0.329 nan 8.300 nan 0.000 0.448 677 P HA 0.154 nan 4.420 nan 0.000 0.269 677 P C -0.981 176.093 177.300 -0.376 0.000 1.215 677 P CA -0.207 62.266 63.100 -1.044 0.000 0.780 677 P CB 0.713 31.964 31.700 -0.747 0.000 0.898 678 A N 2.004 124.655 122.820 -0.282 0.000 2.567 678 A HA 0.371 4.691 4.320 -0.000 0.000 0.240 678 A C 1.518 179.044 177.584 -0.098 0.000 1.053 678 A CA 0.779 52.750 52.037 -0.111 0.000 0.755 678 A CB -1.536 17.426 19.000 -0.064 0.000 0.978 678 A HN 0.930 nan 8.150 nan 0.000 0.507 679 G N 0.670 109.436 108.800 -0.058 0.000 2.148 679 G HA2 0.147 4.107 3.960 -0.000 0.000 0.254 679 G HA3 0.147 4.107 3.960 -0.000 0.000 0.254 679 G C 0.535 175.408 174.900 -0.045 0.000 0.981 679 G CA 0.485 45.556 45.100 -0.048 0.000 0.670 679 G HN 2.230 nan 8.290 nan 0.000 0.528 680 A N 0.092 122.891 122.820 -0.036 0.000 2.440 680 A HA 0.667 4.986 4.320 -0.000 0.000 0.251 680 A C 0.895 178.484 177.584 0.010 0.000 1.089 680 A CA 1.117 53.147 52.037 -0.012 0.000 0.779 680 A CB 0.458 19.473 19.000 0.024 0.000 1.022 680 A HN 1.447 nan 8.150 nan 0.000 0.492 681 T N 1.111 115.648 114.554 -0.029 0.000 2.916 681 T HA 0.226 4.576 4.350 -0.000 0.000 0.303 681 T C 1.674 176.354 174.700 -0.033 0.000 1.025 681 T CA 0.500 62.561 62.100 -0.065 0.000 1.142 681 T CB 0.120 68.917 68.868 -0.119 0.000 0.947 681 T HN 1.031 nan 8.240 nan 0.000 0.544 682 T N 2.828 117.363 114.554 -0.032 0.000 3.051 682 T HA -0.001 4.348 4.350 -0.000 0.000 0.269 682 T C 2.218 176.827 174.700 -0.151 0.000 1.127 682 T CA 0.846 62.981 62.100 0.058 0.000 1.107 682 T CB -0.436 68.442 68.868 0.016 0.000 0.898 682 T HN 0.702 nan 8.240 nan 0.000 0.517 683 A N 2.017 124.590 122.820 -0.411 0.000 1.948 683 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 683 A C 2.346 179.634 177.584 -0.493 0.000 1.177 683 A CA 1.442 53.061 52.037 -0.696 0.000 0.636 683 A CB -1.000 17.541 19.000 -0.765 0.000 0.815 683 A HN 0.590 nan 8.150 nan 0.000 0.449 684 L N -2.127 118.874 121.223 -0.370 0.000 2.189 684 L HA -0.200 4.139 4.340 -0.000 0.000 0.214 684 L C 1.780 178.326 176.870 -0.540 0.000 1.097 684 L CA 1.184 55.747 54.840 -0.461 0.000 0.764 684 L CB -0.453 41.164 42.059 -0.738 0.000 0.900 684 L HN 0.464 nan 8.230 nan 0.000 0.436 685 F N -1.554 118.346 119.950 -0.083 0.000 2.727 685 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 685 F C 1.433 177.280 175.800 0.079 0.000 1.097 685 F CA -0.216 57.754 58.000 -0.051 0.000 1.330 685 F CB -0.137 38.683 39.000 -0.301 0.000 1.084 685 F HN -0.197 nan 8.300 nan 0.000 0.578 686 S N 1.499 117.301 115.700 0.170 0.000 2.565 686 S HA 0.240 4.710 4.470 -0.000 0.000 0.276 686 S C -2.240 172.608 174.600 0.415 0.000 1.326 686 S CA -1.171 57.174 58.200 0.243 0.000 1.045 686 S CB 0.725 64.056 63.200 0.218 0.000 0.918 686 S HN -0.181 nan 8.310 nan 0.000 0.505 687 P HA -0.049 nan 4.420 nan 0.000 0.265 687 P C 0.008 177.404 177.300 0.161 0.000 1.187 687 P CA -0.074 63.183 63.100 0.261 0.000 0.766 687 P CB 0.276 32.024 31.700 0.079 0.000 0.820 688 N N 4.841 123.573 118.700 0.053 0.000 2.356 688 N HA -0.074 4.665 4.740 -0.000 0.000 0.252 688 N C -1.266 174.037 175.510 -0.344 0.000 1.241 688 N CA -0.814 52.081 53.050 -0.258 0.000 0.861 688 N CB 0.530 38.935 38.487 -0.138 0.000 1.075 688 N HN 0.241 nan 8.380 nan 0.000 0.461 689 P HA -0.106 nan 4.420 nan 0.000 0.217 689 P C 0.697 177.742 177.300 -0.424 0.000 1.151 689 P CA 1.377 64.147 63.100 -0.551 0.000 0.828 689 P CB -0.040 31.199 31.700 -0.769 0.000 0.788 690 Y N 0.775 120.933 120.300 -0.237 0.000 2.200 690 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 690 Y C 2.960 178.814 175.900 -0.077 0.000 1.137 690 Y CA 1.501 59.523 58.100 -0.131 0.000 1.163 690 Y CB -1.839 36.557 38.460 -0.106 0.000 0.988 690 Y HN -0.033 nan 8.280 nan 0.000 0.518 691 G N -1.173 107.675 108.800 0.081 0.000 2.432 691 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 691 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 691 G C 1.783 176.694 174.900 0.019 0.000 1.135 691 G CA 1.300 46.433 45.100 0.056 0.000 0.767 691 G HN 0.378 nan 8.290 nan 0.000 0.550 692 S N -0.107 115.581 115.700 -0.021 0.000 2.446 692 S HA 0.154 4.624 4.470 -0.000 0.000 0.225 692 S C 0.687 175.271 174.600 -0.027 0.000 1.016 692 S CA -0.370 57.814 58.200 -0.027 0.000 0.943 692 S CB -0.041 63.133 63.200 -0.044 0.000 0.786 692 S HN 0.112 nan 8.310 nan 0.000 0.508 693 L N 3.754 124.960 121.223 -0.027 0.000 2.601 693 L HA 0.054 4.394 4.340 -0.000 0.000 0.277 693 L C 0.940 177.802 176.870 -0.012 0.000 1.219 693 L CA 0.612 55.440 54.840 -0.020 0.000 0.915 693 L CB -0.794 41.265 42.059 -0.001 0.000 1.160 693 L HN 0.249 nan 8.230 nan 0.000 0.494 694 N N 0.481 119.170 118.700 -0.018 0.000 2.929 694 N HA -0.252 4.487 4.740 -0.000 0.000 0.234 694 N C 1.099 176.595 175.510 -0.023 0.000 0.908 694 N CA 1.570 54.609 53.050 -0.019 0.000 0.993 694 N CB -0.956 37.523 38.487 -0.013 0.000 1.075 694 N HN 0.849 nan 8.380 nan 0.000 0.603 695 T N -2.312 112.228 114.554 -0.022 0.000 3.001 695 T HA 0.358 4.708 4.350 -0.000 0.000 0.251 695 T C 0.822 175.503 174.700 -0.032 0.000 1.040 695 T CA -0.238 61.846 62.100 -0.027 0.000 0.985 695 T CB 0.736 69.594 68.868 -0.017 0.000 1.011 695 T HN 0.291 nan 8.240 nan 0.000 0.509 696 I N 2.734 123.284 120.570 -0.032 0.000 2.696 696 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 696 I C -0.428 175.659 176.117 -0.051 0.000 1.129 696 I CA -0.025 61.252 61.300 -0.038 0.000 1.410 696 I CB 1.173 39.153 38.000 -0.034 0.000 1.399 696 I HN 0.091 nan 8.210 nan 0.000 0.579 697 T N 5.053 119.565 114.554 -0.070 0.000 2.795 697 T HA 0.265 4.615 4.350 -0.000 0.000 0.282 697 T C -0.320 174.332 174.700 -0.079 0.000 0.980 697 T CA -0.366 61.677 62.100 -0.095 0.000 1.012 697 T CB 0.907 69.672 68.868 -0.171 0.000 0.936 697 T HN 0.565 nan 8.240 nan 0.000 0.457 698 T N 4.821 119.339 114.554 -0.060 0.000 2.743 698 T HA 0.409 4.759 4.350 -0.000 0.000 0.293 698 T C 0.465 175.148 174.700 -0.028 0.000 0.945 698 T CA -0.541 61.537 62.100 -0.038 0.000 1.030 698 T CB 0.164 69.018 68.868 -0.024 0.000 0.912 698 T HN 0.328 nan 8.240 nan 0.000 0.483 699 L N 5.000 126.218 121.223 -0.008 0.000 2.436 699 L HA 0.328 4.668 4.340 -0.000 0.000 0.265 699 L C -1.830 175.088 176.870 0.080 0.000 1.168 699 L CA -2.213 52.655 54.840 0.047 0.000 0.815 699 L CB 0.061 42.169 42.059 0.081 0.000 1.109 699 L HN 0.326 nan 8.230 nan 0.000 0.462 700 P HA -0.053 nan 4.420 nan 0.000 0.267 700 P C 0.233 177.618 177.300 0.142 0.000 1.201 700 P CA 0.072 63.245 63.100 0.122 0.000 0.775 700 P CB 0.647 32.433 31.700 0.144 0.000 0.854 701 S N 2.031 117.791 115.700 0.100 0.000 2.456 701 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 701 S C 0.958 175.620 174.600 0.103 0.000 1.035 701 S CA 0.142 58.395 58.200 0.089 0.000 0.940 701 S CB -0.273 62.958 63.200 0.052 0.000 0.799 701 S HN 0.257 nan 8.310 nan 0.000 0.508 702 I N 2.915 123.543 120.570 0.095 0.000 2.505 702 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 702 I C 0.788 176.980 176.117 0.125 0.000 1.104 702 I CA 0.070 61.418 61.300 0.080 0.000 1.387 702 I CB -0.055 37.975 38.000 0.050 0.000 1.404 702 I HN 0.347 nan 8.210 nan 0.000 0.528 703 A N 4.682 127.582 122.820 0.133 0.000 2.833 703 A HA 0.276 4.596 4.320 -0.000 0.000 0.293 703 A C 1.266 179.018 177.584 0.280 0.000 1.338 703 A CA -0.016 52.183 52.037 0.269 0.000 0.959 703 A CB -0.291 18.814 19.000 0.175 0.000 1.094 703 A HN 0.786 nan 8.150 nan 0.000 0.569 704 S N -1.017 114.741 115.700 0.097 0.000 2.554 704 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 704 S C 0.058 174.436 174.600 -0.370 0.000 1.050 704 S CA 0.352 58.525 58.200 -0.044 0.000 0.927 704 S CB -0.142 63.035 63.200 -0.038 0.000 0.859 704 S HN 0.510 nan 8.310 nan 0.000 0.494 705 D N 1.531 121.792 120.400 -0.232 0.000 2.483 705 D HA 0.231 4.871 4.640 -0.000 0.000 0.281 705 D C 0.299 176.541 176.300 -0.097 0.000 1.174 705 D CA -0.902 52.924 54.000 -0.290 0.000 0.938 705 D CB -0.416 40.296 40.800 -0.147 0.000 1.002 705 D HN 0.630 nan 8.370 nan 0.000 0.501 706 W N 0.735 122.128 121.300 0.154 0.000 3.102 706 W HA 0.271 4.931 4.660 -0.000 0.000 0.401 706 W C -0.544 176.128 176.519 0.255 0.000 1.070 706 W CA -1.076 56.367 57.345 0.163 0.000 1.921 706 W CB -1.015 28.532 29.460 0.146 0.000 1.118 706 W HN 0.097 nan 8.180 nan 0.000 0.647 707 Y N 3.005 123.375 120.300 0.117 0.000 2.721 707 Y HA 0.193 4.743 4.550 -0.000 0.000 0.329 707 Y C -0.225 175.814 175.900 0.232 0.000 1.211 707 Y CA 0.477 58.717 58.100 0.234 0.000 1.512 707 Y CB 0.673 39.155 38.460 0.035 0.000 1.249 707 Y HN -0.182 nan 8.280 nan 0.000 0.549 708 V N 9.374 129.028 119.914 -0.433 0.000 2.409 708 V HA 0.344 4.463 4.120 -0.000 0.000 0.291 708 V C -2.148 173.538 176.094 -0.680 0.000 1.020 708 V CA -2.149 59.883 62.300 -0.447 0.000 0.848 708 V CB 1.480 33.068 31.823 -0.392 0.000 0.990 708 V HN 0.722 nan 8.190 nan 0.000 0.430 709 P HA 0.181 nan 4.420 nan 0.000 0.269 709 P C 0.922 178.157 177.300 -0.108 0.000 1.215 709 P CA -0.119 62.895 63.100 -0.142 0.000 0.780 709 P CB 0.807 32.551 31.700 0.073 0.000 0.898 710 E N 0.901 121.072 120.200 -0.049 0.000 2.086 710 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 710 E C 1.683 178.339 176.600 0.094 0.000 1.012 710 E CA 2.196 58.575 56.400 -0.035 0.000 0.812 710 E CB -0.338 29.322 29.700 -0.067 0.000 0.743 710 E HN 0.569 nan 8.360 nan 0.000 0.453 711 S N 0.177 115.922 115.700 0.076 0.000 2.515 711 S HA -0.060 4.409 4.470 -0.000 0.000 0.231 711 S C 1.277 175.903 174.600 0.045 0.000 0.987 711 S CA 1.012 59.263 58.200 0.084 0.000 0.936 711 S CB -0.121 63.117 63.200 0.064 0.000 0.766 711 S HN 0.182 nan 8.310 nan 0.000 0.528 712 N N 0.534 119.240 118.700 0.012 0.000 2.353 712 N HA 0.341 5.081 4.740 -0.000 0.000 0.185 712 N C -0.295 175.187 175.510 -0.048 0.000 1.098 712 N CA -0.073 52.965 53.050 -0.021 0.000 0.872 712 N CB -0.054 38.412 38.487 -0.036 0.000 0.970 712 N HN 0.370 nan 8.380 nan 0.000 0.467 713 L N 0.656 121.861 121.223 -0.031 0.000 2.456 713 L HA 0.031 4.370 4.340 -0.000 0.000 0.272 713 L C 1.437 178.294 176.870 -0.022 0.000 1.189 713 L CA -0.376 54.439 54.840 -0.043 0.000 0.846 713 L CB 0.879 42.967 42.059 0.049 0.000 1.111 713 L HN -0.030 nan 8.230 nan 0.000 0.475 714 V N 0.979 120.859 119.914 -0.057 0.000 2.270 714 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 714 V C 1.032 177.073 176.094 -0.088 0.000 1.043 714 V CA 2.081 64.344 62.300 -0.062 0.000 1.014 714 V CB -0.419 31.369 31.823 -0.058 0.000 0.645 714 V HN 1.006 nan 8.190 nan 0.000 0.447 715 T N -1.416 113.091 114.554 -0.079 0.000 2.883 715 T HA 0.702 5.052 4.350 -0.000 0.000 0.296 715 T C -1.059 173.615 174.700 -0.043 0.000 1.117 715 T CA -0.538 61.478 62.100 -0.140 0.000 1.006 715 T CB 2.601 71.414 68.868 -0.092 0.000 1.191 715 T HN 0.439 nan 8.240 nan 0.000 0.508 716 Y N -2.233 118.050 120.300 -0.030 0.000 2.750 716 Y HA 0.757 5.307 4.550 -0.000 0.000 0.335 716 Y C -1.193 174.699 175.900 -0.013 0.000 1.252 716 Y CA -1.312 56.770 58.100 -0.030 0.000 1.064 716 Y CB 0.589 39.023 38.460 -0.044 0.000 1.321 716 Y HN 0.752 nan 8.280 nan 0.000 0.451 717 T N 2.066 116.813 114.554 0.322 0.000 2.856 717 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 717 T C -1.220 173.600 174.700 0.200 0.000 1.008 717 T CA -0.910 61.332 62.100 0.236 0.000 0.997 717 T CB 1.459 70.418 68.868 0.152 0.000 0.992 717 T HN 0.621 nan 8.240 nan 0.000 0.454 718 K N 2.600 123.093 120.400 0.156 0.000 2.221 718 K HA 0.659 4.979 4.320 -0.000 0.000 0.258 718 K C -1.388 175.173 176.600 -0.065 0.000 0.944 718 K CA -0.707 55.571 56.287 -0.016 0.000 0.823 718 K CB 0.892 33.392 32.500 -0.001 0.000 1.113 718 K HN 0.441 nan 8.250 nan 0.000 0.431 719 I N 3.490 123.972 120.570 -0.146 0.000 2.498 719 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 719 I C -0.420 175.627 176.117 -0.117 0.000 1.032 719 I CA -0.651 60.622 61.300 -0.044 0.000 1.073 719 I CB 1.684 39.724 38.000 0.067 0.000 1.251 719 I HN 0.504 nan 8.210 nan 0.000 0.426 720 H N 6.251 125.413 119.070 0.154 0.000 2.458 720 H HA 0.620 5.175 4.556 -0.001 0.000 0.330 720 H C -0.872 174.590 175.328 0.223 0.000 1.111 720 H CA -0.259 55.855 56.048 0.109 0.000 1.245 720 H CB 1.609 31.392 29.762 0.035 0.000 1.456 720 H HN 0.536 nan 8.280 nan 0.000 0.488 721 F N -0.421 119.608 119.950 0.132 0.000 2.754 721 F HA 0.540 5.067 4.527 0.000 0.000 0.320 721 F C -1.268 174.587 175.800 0.092 0.000 1.156 721 F CA -1.313 56.752 58.000 0.107 0.000 0.950 721 F CB 1.800 40.862 39.000 0.102 0.000 1.388 721 F HN 0.171 nan 8.300 nan 0.000 0.485 722 K N 2.734 123.268 120.400 0.224 0.000 2.450 722 K HA 0.531 4.850 4.320 -0.000 0.000 0.257 722 K C -3.035 173.730 176.600 0.275 0.000 0.953 722 K CA -1.935 54.405 56.287 0.089 0.000 0.844 722 K CB 1.951 34.494 32.500 0.072 0.000 1.103 722 K HN 0.525 nan 8.250 nan 0.000 0.429 723 P HA 0.239 nan 4.420 nan 0.000 0.281 723 P C -0.619 176.780 177.300 0.166 0.000 1.281 723 P CA -0.404 62.880 63.100 0.306 0.000 0.811 723 P CB 1.435 33.323 31.700 0.314 0.000 1.154 724 T N -2.487 112.166 114.554 0.166 0.000 2.883 724 T HA 0.760 5.110 4.350 -0.000 0.000 0.284 724 T C -0.346 174.423 174.700 0.115 0.000 1.041 724 T CA -0.173 61.994 62.100 0.111 0.000 1.007 724 T CB 0.909 69.835 68.868 0.096 0.000 1.220 724 T HN 0.766 nan 8.240 nan 0.000 0.552 725 G N 0.365 109.213 108.800 0.081 0.000 2.336 725 G HA2 0.374 4.333 3.960 -0.000 0.000 0.286 725 G HA3 0.374 4.333 3.960 -0.000 0.000 0.286 725 G C -1.096 173.837 174.900 0.055 0.000 1.269 725 G CA -0.469 44.678 45.100 0.078 0.000 0.873 725 G HN 0.794 nan 8.290 nan 0.000 0.494 726 S N 0.308 116.044 115.700 0.060 0.000 2.546 726 S HA 0.199 4.668 4.470 -0.000 0.000 0.290 726 S C 1.704 176.325 174.600 0.035 0.000 1.290 726 S CA 0.661 58.889 58.200 0.048 0.000 1.069 726 S CB 1.398 64.637 63.200 0.064 0.000 0.846 726 S HN 0.856 nan 8.310 nan 0.000 0.495 727 Q N 2.977 122.791 119.800 0.024 0.000 2.291 727 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 727 Q C 1.540 177.547 176.000 0.012 0.000 0.976 727 Q CA 1.634 57.447 55.803 0.017 0.000 0.875 727 Q CB -0.346 28.400 28.738 0.013 0.000 0.927 727 Q HN 0.873 nan 8.270 nan 0.000 0.450 728 Q N 0.307 120.116 119.800 0.016 0.000 2.435 728 Q HA 0.049 4.388 4.340 -0.000 0.000 0.207 728 Q C 1.859 177.865 176.000 0.009 0.000 0.956 728 Q CA 0.578 56.388 55.803 0.011 0.000 0.917 728 Q CB -0.115 28.631 28.738 0.013 0.000 0.997 728 Q HN 0.403 nan 8.270 nan 0.000 0.497 729 L N 0.181 121.413 121.223 0.014 0.000 2.217 729 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 729 L C 0.491 177.344 176.870 -0.029 0.000 1.107 729 L CA 0.444 55.280 54.840 -0.005 0.000 0.783 729 L CB -0.216 41.839 42.059 -0.007 0.000 0.919 729 L HN 0.293 nan 8.230 nan 0.000 0.442 730 Q N 0.158 119.948 119.800 -0.018 0.000 2.478 730 Q HA -0.179 4.161 4.340 -0.000 0.000 0.286 730 Q C -0.305 175.673 176.000 -0.037 0.000 1.299 730 Q CA 0.658 56.448 55.803 -0.022 0.000 0.826 730 Q CB -2.219 26.505 28.738 -0.023 0.000 1.199 730 Q HN 0.441 nan 8.270 nan 0.000 0.451 731 L N -0.351 120.849 121.223 -0.039 0.000 2.513 731 L HA 0.092 4.431 4.340 -0.000 0.000 0.272 731 L C 1.450 178.293 176.870 -0.046 0.000 1.187 731 L CA 0.861 55.666 54.840 -0.058 0.000 0.895 731 L CB 0.539 42.570 42.059 -0.047 0.000 1.147 731 L HN 0.364 nan 8.230 nan 0.000 0.483 732 A N 2.396 125.177 122.820 -0.066 0.000 2.013 732 A HA 0.322 4.641 4.320 -0.000 0.000 0.204 732 A C 0.714 178.252 177.584 -0.078 0.000 1.262 732 A CA 0.798 52.801 52.037 -0.057 0.000 0.800 732 A CB 0.314 19.282 19.000 -0.053 0.000 0.909 732 A HN 0.712 nan 8.150 nan 0.000 0.472 733 S N -2.977 112.646 115.700 -0.128 0.000 2.661 733 S HA 0.675 5.145 4.470 -0.000 0.000 0.268 733 S C -0.429 173.951 174.600 -0.366 0.000 1.162 733 S CA -0.083 57.995 58.200 -0.204 0.000 0.817 733 S CB 0.830 63.944 63.200 -0.142 0.000 1.141 733 S HN 1.589 nan 8.310 nan 0.000 0.477 734 G N -0.453 107.954 108.800 -0.654 0.000 2.673 734 G HA2 0.623 4.583 3.960 -0.000 0.000 0.292 734 G HA3 0.623 4.583 3.960 -0.000 0.000 0.292 734 G C -2.210 172.179 174.900 -0.851 0.000 1.450 734 G CA -0.742 43.798 45.100 -0.933 0.000 0.837 734 G HN 0.739 nan 8.290 nan 0.000 0.505 735 E N -0.525 119.449 120.200 -0.376 0.000 2.266 735 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 735 E C -1.403 175.206 176.600 0.016 0.000 0.879 735 E CA -0.854 55.443 56.400 -0.172 0.000 0.762 735 E CB 3.106 32.675 29.700 -0.219 0.000 1.199 735 E HN 0.327 nan 8.360 nan 0.000 0.422 736 L N 2.856 124.057 121.223 -0.037 0.000 2.346 736 L HA 0.494 4.834 4.340 -0.000 0.000 0.276 736 L C -1.195 175.457 176.870 -0.363 0.000 1.006 736 L CA -0.880 53.757 54.840 -0.338 0.000 0.817 736 L CB 1.814 43.637 42.059 -0.394 0.000 1.272 736 L HN 0.413 nan 8.230 nan 0.000 0.421 737 V N 3.199 122.846 119.914 -0.445 0.000 2.495 737 V HA 0.744 4.864 4.120 -0.000 0.000 0.298 737 V C -0.735 175.183 176.094 -0.294 0.000 1.031 737 V CA -0.654 61.404 62.300 -0.403 0.000 0.871 737 V CB 1.541 32.945 31.823 -0.698 0.000 0.988 737 V HN 0.492 nan 8.190 nan 0.000 0.432 738 V N 4.629 124.435 119.914 -0.180 0.000 2.357 738 V HA 0.864 4.984 4.120 -0.000 0.000 0.284 738 V C 0.528 176.616 176.094 -0.011 0.000 1.018 738 V CA 0.205 62.398 62.300 -0.178 0.000 0.841 738 V CB 1.068 32.759 31.823 -0.219 0.000 0.991 738 V HN 1.352 nan 8.190 nan 0.000 0.437 739 A N 4.152 126.982 122.820 0.017 0.000 2.371 739 A HA 0.923 5.243 4.320 -0.000 0.000 0.311 739 A C 0.047 177.628 177.584 -0.004 0.000 1.068 739 A CA -0.408 51.657 52.037 0.046 0.000 0.744 739 A CB 1.528 20.560 19.000 0.053 0.000 1.239 739 A HN 1.225 nan 8.150 nan 0.000 0.435 740 A N 0.988 123.796 122.820 -0.020 0.000 2.440 740 A HA 0.677 4.996 4.320 -0.000 0.000 0.251 740 A C 0.459 178.025 177.584 -0.030 0.000 1.089 740 A CA 0.561 52.579 52.037 -0.032 0.000 0.779 740 A CB 0.040 19.029 19.000 -0.017 0.000 1.022 740 A HN 2.422 nan 8.150 nan 0.000 0.492 741 A N 2.343 125.149 122.820 -0.022 0.000 2.566 741 A HA 0.835 5.155 4.320 -0.000 0.000 0.292 741 A C -0.588 176.981 177.584 -0.024 0.000 1.112 741 A CA -0.615 51.404 52.037 -0.031 0.000 0.707 741 A CB 1.377 20.369 19.000 -0.013 0.000 1.302 741 A HN 1.142 nan 8.150 nan 0.000 0.409 742 K N -0.307 120.074 120.400 -0.032 0.000 2.508 742 K HA 0.770 5.090 4.320 -0.000 0.000 0.260 742 K C -1.035 175.547 176.600 -0.030 0.000 0.949 742 K CA -0.502 55.769 56.287 -0.027 0.000 0.834 742 K CB 2.020 34.507 32.500 -0.022 0.000 1.365 742 K HN 0.563 nan 8.250 nan 0.000 0.437 743 S N 0.955 116.637 115.700 -0.030 0.000 2.501 743 S HA 0.410 4.879 4.470 -0.000 0.000 0.301 743 S C -1.990 172.604 174.600 -0.009 0.000 1.096 743 S CA -1.895 56.291 58.200 -0.022 0.000 1.063 743 S CB 1.197 64.372 63.200 -0.043 0.000 1.042 743 S HN 0.543 nan 8.310 nan 0.000 0.494 744 P HA -0.072 nan 4.420 nan 0.000 0.222 744 P C 1.378 178.679 177.300 0.003 0.000 1.147 744 P CA 0.798 63.900 63.100 0.002 0.000 0.790 744 P CB -0.206 31.499 31.700 0.010 0.000 0.780 745 V N -3.646 116.272 119.914 0.006 0.000 3.141 745 V HA -0.071 4.048 4.120 -0.000 0.000 0.265 745 V C 0.954 177.048 176.094 0.001 0.000 1.126 745 V CA 0.617 62.920 62.300 0.005 0.000 1.141 745 V CB -1.482 30.346 31.823 0.010 0.000 0.743 745 V HN 0.082 nan 8.190 nan 0.000 0.492 746 Q N 1.374 121.172 119.800 -0.003 0.000 2.395 746 Q HA 0.174 4.514 4.340 -0.000 0.000 0.271 746 Q C 1.419 177.421 176.000 0.003 0.000 1.026 746 Q CA 0.828 56.631 55.803 0.001 0.000 0.900 746 Q CB 1.151 29.890 28.738 0.000 0.000 1.266 746 Q HN 0.715 nan 8.270 nan 0.000 0.430 747 T N -2.942 111.619 114.554 0.011 0.000 3.040 747 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 747 T C 0.698 175.402 174.700 0.008 0.000 1.058 747 T CA 0.272 62.377 62.100 0.008 0.000 0.988 747 T CB 0.220 69.094 68.868 0.011 0.000 0.993 747 T HN 0.651 nan 8.240 nan 0.000 0.519 748 T N -1.246 113.321 114.554 0.021 0.000 2.940 748 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 748 T C 0.641 175.310 174.700 -0.052 0.000 1.045 748 T CA -0.986 61.121 62.100 0.011 0.000 1.018 748 T CB 1.877 70.829 68.868 0.140 0.000 1.151 748 T HN -0.273 nan 8.240 nan 0.000 0.529 749 K N -0.348 119.935 120.400 -0.195 0.000 2.366 749 K HA 0.110 4.429 4.320 -0.000 0.000 0.198 749 K C -0.183 176.291 176.600 -0.211 0.000 1.044 749 K CA 0.356 56.495 56.287 -0.246 0.000 0.973 749 K CB -0.423 31.866 32.500 -0.353 0.000 0.767 749 K HN 0.626 nan 8.250 nan 0.000 0.475 750 Y N 1.961 122.257 120.300 -0.007 0.000 2.442 750 Y HA 0.024 4.574 4.550 -0.000 0.000 0.330 750 Y C 0.806 176.711 175.900 0.007 0.000 1.129 750 Y CA -0.255 57.845 58.100 -0.000 0.000 1.365 750 Y CB 0.346 38.758 38.460 -0.081 0.000 1.233 750 Y HN -0.073 nan 8.280 nan 0.000 0.529 751 E N 2.410 122.730 120.200 0.202 0.000 2.345 751 E HA 0.461 4.810 4.350 -0.000 0.000 0.259 751 E C -0.732 175.907 176.600 0.065 0.000 1.117 751 E CA -0.390 56.070 56.400 0.099 0.000 0.913 751 E CB 0.627 30.377 29.700 0.083 0.000 1.057 751 E HN 0.450 nan 8.360 nan 0.000 0.432 752 L N 0.966 122.198 121.223 0.015 0.000 2.304 752 L HA 0.567 4.906 4.340 -0.000 0.000 0.268 752 L C -0.276 176.568 176.870 -0.044 0.000 1.010 752 L CA -1.037 53.793 54.840 -0.016 0.000 0.813 752 L CB 0.852 42.895 42.059 -0.027 0.000 1.315 752 L HN 0.347 nan 8.230 nan 0.000 0.445 753 I N 0.705 121.235 120.570 -0.066 0.000 2.355 753 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 753 I C -1.056 175.050 176.117 -0.018 0.000 0.999 753 I CA -0.452 60.784 61.300 -0.107 0.000 1.163 753 I CB 1.169 39.047 38.000 -0.203 0.000 1.316 753 I HN 0.377 nan 8.210 nan 0.000 0.454 754 Y N 7.661 127.887 120.300 -0.122 0.000 2.326 754 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 754 Y C -1.053 174.776 175.900 -0.118 0.000 1.023 754 Y CA -0.603 57.455 58.100 -0.070 0.000 1.143 754 Y CB 0.859 39.290 38.460 -0.049 0.000 1.183 754 Y HN 0.397 nan 8.280 nan 0.000 0.485 755 L N 7.094 128.099 121.223 -0.362 0.000 2.316 755 L HA 0.581 4.920 4.340 -0.000 0.000 0.280 755 L C 0.311 176.898 176.870 -0.470 0.000 1.006 755 L CA -0.808 53.795 54.840 -0.396 0.000 0.836 755 L CB 1.499 43.394 42.059 -0.274 0.000 1.221 755 L HN 0.883 nan 8.230 nan 0.000 0.418 756 G N 2.473 111.015 108.800 -0.430 0.000 2.372 756 G HA2 0.669 4.629 3.960 -0.000 0.000 0.323 756 G HA3 0.669 4.629 3.960 -0.000 0.000 0.323 756 G C -1.163 173.498 174.900 -0.397 0.000 1.152 756 G CA -0.224 44.730 45.100 -0.242 0.000 0.906 756 G HN 0.230 nan 8.290 nan 0.000 0.460 757 F N 0.573 120.284 119.950 -0.399 0.000 2.480 757 F HA 0.609 5.135 4.527 -0.001 0.000 0.329 757 F C 0.565 176.157 175.800 -0.347 0.000 1.091 757 F CA -0.561 57.154 58.000 -0.475 0.000 0.972 757 F CB 2.988 41.337 39.000 -1.085 0.000 1.150 757 F HN 0.243 nan 8.300 nan 0.000 0.467 758 T N 4.491 119.028 114.554 -0.029 0.000 2.881 758 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 758 T C -0.730 173.921 174.700 -0.082 0.000 0.990 758 T CA -0.588 61.489 62.100 -0.039 0.000 0.976 758 T CB 0.762 69.607 68.868 -0.038 0.000 0.970 758 T HN 0.302 nan 8.240 nan 0.000 0.438 759 L N 2.958 124.117 121.223 -0.107 0.000 2.317 759 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 759 L C 0.055 176.826 176.870 -0.165 0.000 1.024 759 L CA -1.011 53.720 54.840 -0.180 0.000 0.810 759 L CB 1.622 43.526 42.059 -0.259 0.000 1.240 759 L HN 0.342 nan 8.230 nan 0.000 0.427 760 K N 2.122 122.426 120.400 -0.159 0.000 2.259 760 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 760 K C -1.090 175.441 176.600 -0.116 0.000 0.936 760 K CA -0.684 55.532 56.287 -0.119 0.000 0.810 760 K CB 2.378 34.824 32.500 -0.091 0.000 1.143 760 K HN 0.496 nan 8.250 nan 0.000 0.427 761 Q N 1.179 120.919 119.800 -0.100 0.000 2.301 761 Q HA 0.327 4.667 4.340 -0.000 0.000 0.267 761 Q C -0.687 175.277 176.000 -0.059 0.000 1.035 761 Q CA -1.212 54.539 55.803 -0.086 0.000 0.856 761 Q CB 1.457 30.136 28.738 -0.099 0.000 1.337 761 Q HN 0.432 nan 8.270 nan 0.000 0.450 762 N N 0.611 119.284 118.700 -0.046 0.000 2.441 762 N HA -0.064 4.676 4.740 -0.000 0.000 0.251 762 N C 0.859 176.351 175.510 -0.030 0.000 1.242 762 N CA 0.349 53.379 53.050 -0.033 0.000 0.898 762 N CB 0.848 39.320 38.487 -0.025 0.000 1.100 762 N HN 0.702 nan 8.380 nan 0.000 0.443 763 S N -0.265 115.422 115.700 -0.022 0.000 2.465 763 S HA -0.164 4.305 4.470 -0.000 0.000 0.241 763 S C 1.458 176.049 174.600 -0.015 0.000 1.000 763 S CA 1.151 59.340 58.200 -0.017 0.000 0.964 763 S CB -0.301 62.892 63.200 -0.011 0.000 0.763 763 S HN 0.613 nan 8.310 nan 0.000 0.512 764 S N 0.611 116.302 115.700 -0.014 0.000 2.593 764 S HA 0.397 4.867 4.470 -0.000 0.000 0.217 764 S C 0.998 175.590 174.600 -0.013 0.000 0.966 764 S CA -0.208 57.985 58.200 -0.011 0.000 0.914 764 S CB -0.475 62.719 63.200 -0.009 0.000 0.776 764 S HN 0.632 nan 8.310 nan 0.000 0.523 765 G N 2.110 110.897 108.800 -0.021 0.000 2.569 765 G HA2 0.428 4.388 3.960 -0.000 0.000 0.249 765 G HA3 0.428 4.388 3.960 -0.000 0.000 0.249 765 G C 0.184 175.072 174.900 -0.020 0.000 1.216 765 G CA -0.148 44.938 45.100 -0.023 0.000 0.845 765 G HN 0.436 nan 8.290 nan 0.000 0.568 766 T N -0.997 113.550 114.554 -0.011 0.000 2.828 766 T HA 0.213 4.562 4.350 -0.000 0.000 0.290 766 T C 0.477 175.165 174.700 -0.021 0.000 1.019 766 T CA -0.781 61.314 62.100 -0.007 0.000 1.031 766 T CB 1.026 69.896 68.868 0.005 0.000 1.001 766 T HN 0.462 nan 8.240 nan 0.000 0.531 767 N N 0.410 119.098 118.700 -0.021 0.000 2.401 767 N HA 0.088 4.827 4.740 -0.000 0.000 0.255 767 N C 0.119 175.606 175.510 -0.038 0.000 1.110 767 N CA -1.016 52.005 53.050 -0.049 0.000 0.949 767 N CB -0.101 38.382 38.487 -0.007 0.000 1.110 767 N HN 0.676 nan 8.380 nan 0.000 0.490 768 F N 3.825 123.566 119.950 -0.348 0.000 2.293 768 F HA 0.018 4.544 4.527 -0.002 0.000 0.300 768 F C 0.785 176.528 175.800 -0.096 0.000 1.086 768 F CA 1.066 58.877 58.000 -0.316 0.000 1.375 768 F CB 0.055 38.726 39.000 -0.548 0.000 1.045 768 F HN 0.474 nan 8.300 nan 0.000 0.516 769 F N -0.356 119.657 119.950 0.104 0.000 2.765 769 F HA 0.128 4.656 4.527 0.002 0.000 0.302 769 F C 0.990 176.799 175.800 0.016 0.000 1.111 769 F CA -0.751 57.291 58.000 0.070 0.000 1.359 769 F CB -1.299 37.790 39.000 0.148 0.000 1.097 769 F HN -0.197 nan 8.300 nan 0.000 0.577 770 D N 2.682 123.159 120.400 0.128 0.000 2.450 770 D HA -0.018 4.622 4.640 -0.000 0.000 0.247 770 D C -1.659 174.663 176.300 0.037 0.000 1.162 770 D CA -1.094 52.948 54.000 0.070 0.000 0.879 770 D CB 1.735 42.553 40.800 0.030 0.000 1.163 770 D HN 0.020 nan 8.370 nan 0.000 0.472 771 P HA -0.062 nan 4.420 nan 0.000 0.220 771 P C 0.326 177.624 177.300 -0.003 0.000 1.148 771 P CA 1.112 64.220 63.100 0.012 0.000 0.803 771 P CB 0.210 31.918 31.700 0.012 0.000 0.782 772 N N -0.707 117.992 118.700 -0.002 0.000 2.422 772 N HA 0.129 4.869 4.740 -0.000 0.000 0.181 772 N C 0.560 176.060 175.510 -0.016 0.000 1.080 772 N CA -0.191 52.854 53.050 -0.008 0.000 0.893 772 N CB -0.178 38.307 38.487 -0.003 0.000 0.973 772 N HN 0.059 nan 8.380 nan 0.000 0.456 773 A N 0.945 123.751 122.820 -0.023 0.000 2.498 773 A HA 0.138 4.458 4.320 -0.000 0.000 0.239 773 A C 0.634 178.191 177.584 -0.046 0.000 1.068 773 A CA -0.161 51.854 52.037 -0.036 0.000 0.766 773 A CB 0.209 19.174 19.000 -0.059 0.000 1.003 773 A HN 0.205 nan 8.150 nan 0.000 0.497 774 S N 2.294 117.973 115.700 -0.036 0.000 2.575 774 S HA 0.018 4.488 4.470 -0.000 0.000 0.295 774 S C 1.431 176.003 174.600 -0.046 0.000 1.267 774 S CA 0.212 58.391 58.200 -0.035 0.000 1.074 774 S CB 0.022 63.207 63.200 -0.024 0.000 0.829 774 S HN 0.772 nan 8.310 nan 0.000 0.497 775 S N 3.680 119.359 115.700 -0.035 0.000 2.441 775 S HA -0.119 4.351 4.470 -0.000 0.000 0.242 775 S C 1.084 175.702 174.600 0.031 0.000 1.018 775 S CA 1.470 59.667 58.200 -0.004 0.000 0.988 775 S CB -0.263 62.941 63.200 0.007 0.000 0.778 775 S HN 0.807 nan 8.310 nan 0.000 0.498 776 D N 0.633 121.016 120.400 -0.028 0.000 2.354 776 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 776 D C 0.324 176.630 176.300 0.010 0.000 1.015 776 D CA 0.023 53.984 54.000 -0.064 0.000 0.867 776 D CB -0.113 40.631 40.800 -0.094 0.000 0.933 776 D HN 0.349 nan 8.370 nan 0.000 0.520 777 L N 1.707 122.957 121.223 0.045 0.000 2.578 777 L HA -0.024 4.315 4.340 -0.000 0.000 0.279 777 L C 0.776 177.818 176.870 0.286 0.000 1.227 777 L CA 0.389 55.312 54.840 0.137 0.000 0.900 777 L CB 0.035 42.177 42.059 0.139 0.000 1.144 777 L HN -0.027 nan 8.230 nan 0.000 0.496 778 S N 2.480 118.327 115.700 0.246 0.000 2.618 778 S HA 0.821 5.291 4.470 -0.000 0.000 0.277 778 S C -0.793 173.850 174.600 0.071 0.000 1.138 778 S CA -0.961 57.337 58.200 0.163 0.000 0.844 778 S CB 2.120 65.361 63.200 0.068 0.000 1.127 778 S HN 0.406 nan 8.310 nan 0.000 0.474 779 F N 0.015 119.935 119.950 -0.050 0.000 2.579 779 F HA 0.946 5.472 4.527 -0.002 0.000 0.324 779 F C -1.249 174.548 175.800 -0.004 0.000 1.058 779 F CA -1.508 56.431 58.000 -0.101 0.000 0.944 779 F CB 1.289 40.127 39.000 -0.270 0.000 1.245 779 F HN 0.671 nan 8.300 nan 0.000 0.477 780 L N 2.355 123.739 121.223 0.269 0.000 2.505 780 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 780 L C -0.485 176.548 176.870 0.273 0.000 0.954 780 L CA -0.127 54.835 54.840 0.203 0.000 0.852 780 L CB 1.871 43.992 42.059 0.103 0.000 1.282 780 L HN 1.072 nan 8.230 nan 0.000 0.403 781 T N 2.629 117.352 114.554 0.283 0.000 2.902 781 T HA 0.760 5.110 4.350 -0.000 0.000 0.280 781 T C -2.528 172.269 174.700 0.160 0.000 0.992 781 T CA -1.668 60.586 62.100 0.256 0.000 1.015 781 T CB 1.342 70.325 68.868 0.191 0.000 1.044 781 T HN 0.566 nan 8.240 nan 0.000 0.520 782 P HA 0.370 nan 4.420 nan 0.000 0.279 782 P C -2.877 174.467 177.300 0.073 0.000 1.282 782 P CA -1.996 61.164 63.100 0.100 0.000 0.788 782 P CB -0.908 30.858 31.700 0.111 0.000 1.139 783 P HA 0.262 nan 4.420 nan 0.000 0.276 783 P C -0.387 176.957 177.300 0.075 0.000 1.264 783 P CA 0.368 63.533 63.100 0.108 0.000 0.769 783 P CB -0.247 31.523 31.700 0.117 0.000 0.840 784 I N 6.839 127.441 120.570 0.053 0.000 2.352 784 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 784 I C -1.782 174.433 176.117 0.165 0.000 1.036 784 I CA -2.298 59.008 61.300 0.011 0.000 1.336 784 I CB 0.958 38.829 38.000 -0.215 0.000 1.407 784 I HN 0.176 nan 8.210 nan 0.000 0.497 785 P HA 0.349 nan 4.420 nan 0.000 0.282 785 P C -1.168 176.289 177.300 0.261 0.000 1.249 785 P CA -0.159 63.018 63.100 0.128 0.000 0.806 785 P CB 0.987 32.730 31.700 0.071 0.000 0.984 786 F N -1.720 118.274 119.950 0.073 0.000 2.662 786 F HA 0.762 5.288 4.527 -0.001 0.000 0.312 786 F C -1.171 174.710 175.800 0.135 0.000 1.113 786 F CA -0.919 57.139 58.000 0.096 0.000 0.951 786 F CB 1.047 40.100 39.000 0.088 0.000 1.344 786 F HN 0.093 nan 8.300 nan 0.000 0.462 787 T N 1.575 116.307 114.554 0.298 0.000 2.893 787 T HA 0.685 5.035 4.350 -0.000 0.000 0.293 787 T C -1.705 173.210 174.700 0.358 0.000 1.027 787 T CA -0.675 61.530 62.100 0.176 0.000 0.988 787 T CB 1.765 70.683 68.868 0.082 0.000 1.043 787 T HN 0.844 nan 8.240 nan 0.000 0.461 788 Y N 0.372 120.755 120.300 0.138 0.000 2.670 788 Y HA 0.804 5.354 4.550 -0.001 0.000 0.334 788 Y C -1.917 174.046 175.900 0.105 0.000 1.185 788 Y CA -1.808 56.375 58.100 0.138 0.000 1.053 788 Y CB 0.629 39.199 38.460 0.183 0.000 1.298 788 Y HN 0.507 nan 8.280 nan 0.000 0.459 789 L N 2.568 123.921 121.223 0.217 0.000 2.276 789 L HA 0.798 5.138 4.340 -0.000 0.000 0.286 789 L C 0.336 177.316 176.870 0.184 0.000 1.061 789 L CA 0.457 55.375 54.840 0.130 0.000 0.807 789 L CB 0.674 42.832 42.059 0.166 0.000 1.177 789 L HN 1.003 nan 8.230 nan 0.000 0.429 790 G N 2.847 111.686 108.800 0.064 0.000 2.702 790 G HA2 0.228 4.188 3.960 -0.000 0.000 0.254 790 G HA3 0.228 4.188 3.960 -0.000 0.000 0.254 790 G C -1.173 173.773 174.900 0.076 0.000 1.380 790 G CA -0.493 44.685 45.100 0.131 0.000 1.042 790 G HN 0.409 nan 8.290 nan 0.000 0.557 791 Y N 0.266 120.508 120.300 -0.095 0.000 2.411 791 Y HA 0.429 4.979 4.550 -0.001 0.000 0.333 791 Y C 0.199 176.042 175.900 -0.094 0.000 1.186 791 Y CA 0.177 58.173 58.100 -0.173 0.000 1.381 791 Y CB 0.644 39.034 38.460 -0.117 0.000 1.273 791 Y HN 0.514 nan 8.280 nan 0.000 0.546 792 Y N -0.922 119.437 120.300 0.097 0.000 2.677 792 Y HA 0.713 5.262 4.550 -0.001 0.000 0.334 792 Y C -0.798 175.148 175.900 0.076 0.000 1.154 792 Y CA -1.874 56.261 58.100 0.058 0.000 1.070 792 Y CB 0.608 39.081 38.460 0.021 0.000 1.294 792 Y HN 0.364 nan 8.280 nan 0.000 0.475 793 Q N 0.000 120.013 119.800 0.354 0.000 2.315 793 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 793 Q CA 0.000 55.961 55.803 0.263 0.000 1.022 793 Q CB 0.000 28.819 28.738 0.136 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481