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_C 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 63.089 63.100 -0.018 0.000 0.800 583 P CB 0.000 31.682 31.700 -0.029 0.000 0.726 584 E N -0.505 119.699 120.200 0.007 0.000 2.031 584 E HA 0.041 4.394 4.350 0.004 0.000 0.193 584 E C 0.192 176.805 176.600 0.022 0.000 0.994 584 E CA 1.214 57.622 56.400 0.013 0.000 0.800 584 E CB 0.163 29.875 29.700 0.020 0.000 0.752 584 E HN 0.216 nan 8.360 nan 0.000 0.447 585 V N 0.587 120.532 119.914 0.051 0.000 2.487 585 V HA 0.543 4.665 4.120 0.004 0.000 0.298 585 V C -0.506 175.669 176.094 0.135 0.000 1.028 585 V CA -0.631 61.718 62.300 0.082 0.000 0.860 585 V CB 1.505 33.386 31.823 0.097 0.000 0.991 585 V HN 0.178 nan 8.190 nan 0.000 0.427 586 A N 3.341 126.258 122.820 0.161 0.000 2.374 586 A HA 0.990 5.312 4.320 0.004 0.000 0.317 586 A C -0.072 177.792 177.584 0.466 0.000 1.094 586 A CA -0.404 51.810 52.037 0.294 0.000 0.765 586 A CB 1.992 21.137 19.000 0.242 0.000 1.268 586 A HN 0.945 nan 8.150 nan 0.000 0.438 587 T N -1.508 113.319 114.554 0.456 0.000 2.916 587 T HA 0.690 5.042 4.350 0.004 0.000 0.292 587 T C -1.097 173.633 174.700 0.050 0.000 1.055 587 T CA -0.542 61.733 62.100 0.291 0.000 1.009 587 T CB 1.426 70.415 68.868 0.201 0.000 1.118 587 T HN 1.091 nan 8.240 nan 0.000 0.497 588 Y N 2.040 122.087 120.300 -0.422 0.000 2.470 588 Y HA 0.604 5.156 4.550 0.004 0.000 0.341 588 Y C -1.009 174.667 175.900 -0.373 0.000 1.021 588 Y CA -0.755 56.943 58.100 -0.670 0.000 1.025 588 Y CB 1.610 39.179 38.460 -1.485 0.000 1.266 588 Y HN 1.217 nan 8.280 nan 0.000 0.448 589 H N 3.285 121.941 119.070 -0.690 0.000 2.930 589 H HA 0.800 5.359 4.556 0.004 0.000 0.371 589 H C -1.253 173.652 175.328 -0.705 0.000 1.169 589 H CA -1.132 54.568 56.048 -0.579 0.000 1.157 589 H CB 1.203 30.763 29.762 -0.337 0.000 1.789 589 H HN 0.876 nan 8.280 nan 0.000 0.547 590 C N 1.051 120.052 119.300 -0.497 0.000 3.171 590 C HA 1.036 5.499 4.460 0.004 0.000 0.308 590 C C 0.755 175.723 174.990 -0.036 0.000 1.334 590 C CA 0.012 58.815 59.018 -0.358 0.000 1.473 590 C CB 0.834 28.171 27.740 -0.671 0.000 1.866 590 C HN 1.815 nan 8.230 nan 0.000 0.465 591 G N 1.133 110.144 108.800 0.352 0.000 2.660 591 G HA2 0.255 4.217 3.960 0.004 0.000 0.247 591 G HA3 0.255 4.217 3.960 0.004 0.000 0.247 591 G C -1.487 173.680 174.900 0.445 0.000 1.328 591 G CA 0.190 45.620 45.100 0.550 0.000 0.884 591 G HN 1.356 nan 8.290 nan 0.000 0.531 592 D N 0.301 120.911 120.400 0.351 0.000 2.414 592 D HA 0.432 5.074 4.640 0.004 0.000 0.232 592 D C 1.606 177.954 176.300 0.081 0.000 1.070 592 D CA -0.156 53.953 54.000 0.181 0.000 0.839 592 D CB 0.606 41.446 40.800 0.066 0.000 1.079 592 D HN 0.483 nan 8.370 nan 0.000 0.521 593 N N 4.040 122.638 118.700 -0.171 0.000 2.520 593 N HA -0.120 4.622 4.740 0.004 0.000 0.185 593 N C 1.204 176.548 175.510 -0.276 0.000 1.068 593 N CA 0.692 53.396 53.050 -0.576 0.000 0.911 593 N CB -0.262 37.575 38.487 -1.082 0.000 0.961 593 N HN 0.506 nan 8.380 nan 0.000 0.446 594 L N -0.134 120.999 121.223 -0.150 0.000 2.592 594 L HA 0.280 4.623 4.340 0.004 0.000 0.227 594 L C 0.396 177.221 176.870 -0.075 0.000 1.127 594 L CA -0.101 54.680 54.840 -0.098 0.000 0.884 594 L CB -0.294 41.723 42.059 -0.069 0.000 1.065 594 L HN -0.000 nan 8.230 nan 0.000 0.457 595 L N 0.396 121.572 121.223 -0.078 0.000 3.660 595 L HA -0.310 4.032 4.340 0.004 0.000 0.440 595 L C 0.858 177.605 176.870 -0.205 0.000 1.262 595 L CA 0.360 55.128 54.840 -0.120 0.000 0.837 595 L CB -1.451 40.567 42.059 -0.069 0.000 1.689 595 L HN 0.400 nan 8.230 nan 0.000 0.890 596 E N -1.363 118.733 120.200 -0.173 0.000 2.514 596 E HA 0.136 4.488 4.350 0.004 0.000 0.215 596 E C 0.295 176.828 176.600 -0.111 0.000 0.946 596 E CA 0.095 56.433 56.400 -0.102 0.000 1.038 596 E CB 0.674 30.371 29.700 -0.005 0.000 1.069 596 E HN 0.409 nan 8.360 nan 0.000 0.503 597 S N 1.059 116.652 115.700 -0.178 0.000 2.434 597 S HA 0.231 4.704 4.470 0.004 0.000 0.318 597 S C -0.704 173.786 174.600 -0.182 0.000 1.062 597 S CA -0.478 57.677 58.200 -0.074 0.000 1.116 597 S CB 0.040 63.236 63.200 -0.008 0.000 0.977 597 S HN 0.172 nan 8.310 nan 0.000 0.480 598 Y N 2.320 122.648 120.300 0.047 0.000 2.830 598 Y HA 0.145 4.697 4.550 0.004 0.000 0.371 598 Y C 0.862 176.759 175.900 -0.005 0.000 1.246 598 Y CA -0.948 57.163 58.100 0.018 0.000 1.890 598 Y CB -0.734 37.748 38.460 0.036 0.000 1.995 598 Y HN 0.632 nan 8.280 nan 0.000 0.430 599 D N -1.955 118.473 120.400 0.046 0.000 2.440 599 D HA 0.103 4.746 4.640 0.004 0.000 0.216 599 D C -0.047 176.243 176.300 -0.017 0.000 1.150 599 D CA 0.188 54.210 54.000 0.037 0.000 0.832 599 D CB 0.331 41.157 40.800 0.043 0.000 0.992 599 D HN 0.029 nan 8.370 nan 0.000 0.502 600 I N 1.104 121.625 120.570 -0.083 0.000 2.353 600 I HA 0.317 4.490 4.170 0.004 0.000 0.293 600 I C -0.414 175.662 176.117 -0.069 0.000 0.992 600 I CA -1.156 60.025 61.300 -0.199 0.000 1.268 600 I CB 0.558 38.305 38.000 -0.423 0.000 1.387 600 I HN -0.066 nan 8.210 nan 0.000 0.478 601 F N 5.791 125.643 119.950 -0.164 0.000 2.424 601 F HA 0.582 5.111 4.527 0.004 0.000 0.356 601 F C 0.281 176.096 175.800 0.026 0.000 1.110 601 F CA -0.439 57.528 58.000 -0.056 0.000 1.161 601 F CB 0.838 39.859 39.000 0.035 0.000 1.115 601 F HN 0.544 nan 8.300 nan 0.000 0.507 602 A N 4.348 126.852 122.820 -0.528 0.000 2.330 602 A HA 0.627 4.950 4.320 0.004 0.000 0.327 602 A C -0.498 176.634 177.584 -0.752 0.000 1.155 602 A CA -0.597 51.231 52.037 -0.348 0.000 0.803 602 A CB 0.827 19.711 19.000 -0.193 0.000 1.208 602 A HN 0.644 nan 8.150 nan 0.000 0.477 603 S N 1.103 116.378 115.700 -0.708 0.000 2.513 603 S HA 0.552 5.025 4.470 0.004 0.000 0.276 603 S C -0.352 174.027 174.600 -0.369 0.000 1.254 603 S CA -0.234 57.506 58.200 -0.767 0.000 1.053 603 S CB 0.158 62.664 63.200 -1.156 0.000 0.958 603 S HN 0.489 nan 8.310 nan 0.000 0.491 604 L N 5.211 126.151 121.223 -0.472 0.000 2.313 604 L HA 0.615 4.957 4.340 0.004 0.000 0.268 604 L C -2.008 174.428 176.870 -0.725 0.000 1.010 604 L CA -2.168 52.350 54.840 -0.537 0.000 0.814 604 L CB 0.461 42.230 42.059 -0.483 0.000 1.304 604 L HN 0.360 nan 8.230 nan 0.000 0.441 605 P HA 0.041 nan 4.420 nan 0.000 0.270 605 P C -0.636 176.490 177.300 -0.289 0.000 1.223 605 P CA 0.031 62.744 63.100 -0.644 0.000 0.785 605 P CB 0.260 31.682 31.700 -0.464 0.000 0.923 606 N N -0.709 117.913 118.700 -0.130 0.000 2.740 606 N HA -0.151 4.591 4.740 0.004 0.000 0.248 606 N C -0.508 174.936 175.510 -0.111 0.000 1.062 606 N CA 1.492 54.487 53.050 -0.091 0.000 0.704 606 N CB -2.594 35.838 38.487 -0.092 0.000 0.968 606 N HN 0.618 nan 8.380 nan 0.000 0.547 607 T N -1.276 113.214 114.554 -0.106 0.000 4.223 607 T HA -0.176 4.176 4.350 0.004 0.000 0.347 607 T C -0.239 174.367 174.700 -0.156 0.000 0.755 607 T CA 0.804 62.845 62.100 -0.099 0.000 1.967 607 T CB -0.789 68.045 68.868 -0.057 0.000 1.861 607 T HN 0.528 nan 8.240 nan 0.000 0.898 608 N N -0.078 118.479 118.700 -0.237 0.000 2.509 608 N HA 0.879 5.621 4.740 0.004 0.000 0.280 608 N C -0.566 174.693 175.510 -0.418 0.000 1.306 608 N CA -0.111 52.756 53.050 -0.305 0.000 0.782 608 N CB 2.247 40.525 38.487 -0.349 0.000 1.493 608 N HN 0.515 nan 8.380 nan 0.000 0.498 609 A N -0.356 122.165 122.820 -0.498 0.000 2.587 609 A HA 0.921 5.244 4.320 0.004 0.000 0.293 609 A C -1.566 175.540 177.584 -0.797 0.000 1.087 609 A CA -0.467 51.127 52.037 -0.738 0.000 0.692 609 A CB 1.556 20.098 19.000 -0.764 0.000 1.291 609 A HN 0.747 nan 8.150 nan 0.000 0.407 610 A N 0.976 123.225 122.820 -0.952 0.000 2.587 610 A HA 0.793 5.116 4.320 0.004 0.000 0.293 610 A C -1.279 175.920 177.584 -0.642 0.000 1.087 610 A CA -0.719 50.792 52.037 -0.876 0.000 0.692 610 A CB 1.321 19.388 19.000 -1.556 0.000 1.291 610 A HN 0.594 nan 8.150 nan 0.000 0.407 611 K N 0.577 120.743 120.400 -0.389 0.000 2.138 611 K HA 0.666 4.989 4.320 0.004 0.000 0.263 611 K C -0.400 176.152 176.600 -0.079 0.000 0.965 611 K CA -0.393 55.782 56.287 -0.187 0.000 0.868 611 K CB 1.847 34.309 32.500 -0.064 0.000 1.083 611 K HN 1.097 nan 8.250 nan 0.000 0.443 612 V N -2.397 117.500 119.914 -0.028 0.000 3.160 612 V HA 0.877 5.000 4.120 0.004 0.000 0.310 612 V C -0.945 175.117 176.094 -0.054 0.000 1.181 612 V CA -1.242 61.076 62.300 0.030 0.000 1.047 612 V CB 1.822 33.600 31.823 -0.075 0.000 1.068 612 V HN 0.775 nan 8.190 nan 0.000 0.441 613 A N 0.884 123.582 122.820 -0.203 0.000 2.317 613 A HA 1.051 5.373 4.320 0.004 0.000 0.327 613 A C -0.001 177.528 177.584 -0.092 0.000 1.178 613 A CA -0.065 51.780 52.037 -0.320 0.000 0.817 613 A CB 1.074 19.641 19.000 -0.722 0.000 1.189 613 A HN 2.528 nan 8.150 nan 0.000 0.489 614 A N 0.920 123.759 122.820 0.032 0.000 2.587 614 A HA 0.744 5.067 4.320 0.004 0.000 0.293 614 A C -1.768 176.056 177.584 0.400 0.000 1.087 614 A CA -0.394 51.766 52.037 0.206 0.000 0.692 614 A CB 1.184 20.311 19.000 0.211 0.000 1.291 614 A HN 1.644 nan 8.150 nan 0.000 0.407 615 Y N 0.010 120.476 120.300 0.276 0.000 2.433 615 Y HA 0.574 5.127 4.550 0.004 0.000 0.337 615 Y C -0.925 175.118 175.900 0.239 0.000 1.026 615 Y CA -0.913 57.332 58.100 0.242 0.000 1.037 615 Y CB 1.837 40.372 38.460 0.124 0.000 1.245 615 Y HN 1.121 nan 8.280 nan 0.000 0.443 616 C N 7.626 126.608 119.300 -0.529 0.000 2.441 616 C HA 0.818 5.280 4.460 0.004 0.000 0.318 616 C C -1.196 173.461 174.990 -0.556 0.000 1.222 616 C CA -0.528 58.296 59.018 -0.325 0.000 1.474 616 C CB 0.763 28.409 27.740 -0.156 0.000 2.125 616 C HN 1.022 nan 8.230 nan 0.000 0.479 617 R N 5.275 125.622 120.500 -0.255 0.000 2.532 617 R HA 0.787 5.130 4.340 0.004 0.000 0.297 617 R C -1.768 174.496 176.300 -0.059 0.000 0.984 617 R CA -0.515 55.500 56.100 -0.141 0.000 0.884 617 R CB 1.003 31.285 30.300 -0.029 0.000 1.182 617 R HN 0.821 nan 8.270 nan 0.000 0.442 618 L N 3.053 124.260 121.223 -0.026 0.000 2.362 618 L HA 0.795 5.137 4.340 0.004 0.000 0.271 618 L C -0.569 176.367 176.870 0.110 0.000 1.002 618 L CA -1.076 53.768 54.840 0.006 0.000 0.818 618 L CB 2.181 44.268 42.059 0.047 0.000 1.298 618 L HN 0.725 nan 8.230 nan 0.000 0.420 619 A N 2.094 124.984 122.820 0.117 0.000 2.330 619 A HA 0.884 5.206 4.320 0.004 0.000 0.313 619 A C -0.644 177.020 177.584 0.134 0.000 1.124 619 A CA -0.472 51.669 52.037 0.174 0.000 0.774 619 A CB 1.543 20.593 19.000 0.083 0.000 1.198 619 A HN 0.743 nan 8.150 nan 0.000 0.465 620 A N 1.605 124.521 122.820 0.159 0.000 2.303 620 A HA 0.857 5.180 4.320 0.004 0.000 0.320 620 A C -0.074 177.486 177.584 -0.041 0.000 1.192 620 A CA 0.081 52.087 52.037 -0.052 0.000 0.821 620 A CB 0.914 19.714 19.000 -0.334 0.000 1.188 620 A HN 2.345 nan 8.150 nan 0.000 0.492 621 A N 1.419 124.208 122.820 -0.052 0.000 2.437 621 A HA 0.666 4.988 4.320 0.004 0.000 0.293 621 A C 0.746 178.310 177.584 -0.034 0.000 1.038 621 A CA 0.135 52.155 52.037 -0.029 0.000 0.708 621 A CB 0.578 19.573 19.000 -0.009 0.000 1.251 621 A HN 2.704 nan 8.150 nan 0.000 0.409 622 G N 0.873 109.659 108.800 -0.023 0.000 2.203 622 G HA2 0.136 4.099 3.960 0.004 0.000 0.263 622 G HA3 0.136 4.099 3.960 0.004 0.000 0.263 622 G C 1.701 176.599 174.900 -0.002 0.000 1.012 622 G CA 1.533 46.621 45.100 -0.019 0.000 0.749 622 G HN 2.911 nan 8.290 nan 0.000 0.512 623 G N -3.263 105.546 108.800 0.015 0.000 2.175 623 G HA2 0.003 3.965 3.960 0.004 0.000 0.244 623 G HA3 0.003 3.965 3.960 0.004 0.000 0.244 623 G C 0.299 175.215 174.900 0.026 0.000 0.982 623 G CA 0.459 45.615 45.100 0.094 0.000 0.641 623 G HN 1.648 nan 8.290 nan 0.000 0.527 624 V N 1.074 120.962 119.914 -0.043 0.000 2.435 624 V HA 0.686 4.809 4.120 0.004 0.000 0.290 624 V C 0.306 176.290 176.094 -0.182 0.000 1.030 624 V CA -0.796 61.448 62.300 -0.094 0.000 0.881 624 V CB 1.914 33.703 31.823 -0.056 0.000 0.983 624 V HN 0.307 nan 8.190 nan 0.000 0.445 625 V N 3.624 123.326 119.914 -0.353 0.000 2.448 625 V HA 0.557 4.679 4.120 0.004 0.000 0.295 625 V C 0.041 175.899 176.094 -0.393 0.000 1.025 625 V CA -0.191 61.844 62.300 -0.442 0.000 0.859 625 V CB 1.825 33.150 31.823 -0.830 0.000 0.988 625 V HN 0.890 nan 8.190 nan 0.000 0.431 626 S N 2.280 117.842 115.700 -0.230 0.000 2.536 626 S HA 0.958 5.431 4.470 0.004 0.000 0.298 626 S C 0.207 174.647 174.600 -0.267 0.000 1.083 626 S CA -0.201 57.866 58.200 -0.223 0.000 0.995 626 S CB 1.999 65.126 63.200 -0.122 0.000 1.058 626 S HN 1.212 nan 8.310 nan 0.000 0.488 627 G N 0.692 109.213 108.800 -0.464 0.000 2.550 627 G HA2 0.680 4.643 3.960 0.004 0.000 0.293 627 G HA3 0.680 4.643 3.960 0.004 0.000 0.293 627 G C -1.188 173.426 174.900 -0.476 0.000 1.402 627 G CA -0.467 44.358 45.100 -0.458 0.000 0.784 627 G HN 0.819 nan 8.290 nan 0.000 0.482 628 T N -2.363 112.084 114.554 -0.179 0.000 2.906 628 T HA 0.720 5.073 4.350 0.004 0.000 0.295 628 T C -1.250 173.619 174.700 0.283 0.000 1.075 628 T CA -0.666 61.481 62.100 0.079 0.000 1.005 628 T CB 2.112 71.037 68.868 0.095 0.000 1.136 628 T HN 1.069 nan 8.240 nan 0.000 0.498 629 I N 0.977 121.786 120.570 0.398 0.000 2.545 629 I HA 0.614 4.786 4.170 0.004 0.000 0.292 629 I C -0.912 175.391 176.117 0.310 0.000 1.040 629 I CA -0.709 60.820 61.300 0.380 0.000 1.068 629 I CB 2.131 40.399 38.000 0.448 0.000 1.251 629 I HN 0.940 nan 8.210 nan 0.000 0.424 630 Q N 5.884 125.870 119.800 0.309 0.000 2.323 630 Q HA 0.809 5.152 4.340 0.004 0.000 0.271 630 Q C -2.180 173.963 176.000 0.238 0.000 1.048 630 Q CA -0.655 55.297 55.803 0.249 0.000 0.792 630 Q CB 2.134 31.007 28.738 0.225 0.000 1.280 630 Q HN 0.585 nan 8.270 nan 0.000 0.441 631 V N 2.117 122.147 119.914 0.195 0.000 2.925 631 V HA 0.721 4.844 4.120 0.004 0.000 0.311 631 V C -0.681 175.497 176.094 0.140 0.000 1.104 631 V CA -0.612 61.775 62.300 0.145 0.000 0.954 631 V CB 2.229 34.098 31.823 0.077 0.000 1.022 631 V HN 0.861 nan 8.190 nan 0.000 0.427 632 T N 1.725 116.280 114.554 0.002 0.000 2.894 632 T HA 0.778 5.130 4.350 0.004 0.000 0.309 632 T C -1.160 173.373 174.700 -0.279 0.000 1.208 632 T CA -0.071 61.926 62.100 -0.172 0.000 1.016 632 T CB 1.910 70.754 68.868 -0.040 0.000 1.192 632 T HN 1.009 nan 8.240 nan 0.000 0.491 633 S N 1.141 116.425 115.700 -0.692 0.000 2.636 633 S HA 0.759 5.232 4.470 0.004 0.000 0.266 633 S C -2.168 172.238 174.600 -0.324 0.000 1.147 633 S CA -0.693 57.309 58.200 -0.330 0.000 0.815 633 S CB 0.911 63.991 63.200 -0.200 0.000 1.119 633 S HN 0.827 nan 8.310 nan 0.000 0.470 634 Y N -0.573 119.647 120.300 -0.133 0.000 2.605 634 Y HA 0.849 5.402 4.550 0.005 0.000 0.343 634 Y C 0.863 176.722 175.900 -0.068 0.000 1.036 634 Y CA -0.585 57.475 58.100 -0.066 0.000 1.065 634 Y CB 0.727 39.092 38.460 -0.159 0.000 1.288 634 Y HN 0.630 nan 8.280 nan 0.000 0.481 635 A N 1.371 124.047 122.820 -0.239 0.000 1.986 635 A HA -0.072 4.251 4.320 0.004 0.000 0.220 635 A C 2.085 179.528 177.584 -0.236 0.000 1.171 635 A CA 2.192 53.821 52.037 -0.680 0.000 0.640 635 A CB -1.673 16.886 19.000 -0.735 0.000 0.811 635 A HN 1.271 nan 8.150 nan 0.000 0.451 636 G N -1.020 107.741 108.800 -0.066 0.000 2.479 636 G HA2 -0.216 3.747 3.960 0.004 0.000 0.220 636 G HA3 -0.216 3.747 3.960 0.004 0.000 0.220 636 G C 1.471 176.276 174.900 -0.159 0.000 1.115 636 G CA 0.753 45.834 45.100 -0.032 0.000 0.757 636 G HN 0.417 nan 8.290 nan 0.000 0.560 637 R N -1.307 119.005 120.500 -0.313 0.000 2.334 637 R HA 0.166 4.509 4.340 0.004 0.000 0.216 637 R C 0.150 176.384 176.300 -0.110 0.000 0.905 637 R CA -0.667 55.279 56.100 -0.257 0.000 1.064 637 R CB -0.048 30.021 30.300 -0.385 0.000 1.046 637 R HN 0.407 nan 8.270 nan 0.000 0.508 638 W N 3.248 124.413 121.300 -0.224 0.000 2.496 638 W HA 0.312 4.974 4.660 0.003 0.000 0.327 638 W C -2.123 174.318 176.519 -0.130 0.000 1.086 638 W CA -1.933 55.337 57.345 -0.124 0.000 1.222 638 W CB 1.515 30.981 29.460 0.009 0.000 1.304 638 W HN -0.148 nan 8.180 nan 0.000 0.547 639 P HA 0.011 nan 4.420 nan 0.000 0.270 639 P C -0.385 176.904 177.300 -0.019 0.000 1.223 639 P CA 0.287 63.307 63.100 -0.134 0.000 0.785 639 P CB 0.782 32.330 31.700 -0.253 0.000 0.923 640 K N 0.869 121.257 120.400 -0.021 0.000 3.101 640 K HA 0.265 4.588 4.320 0.004 0.000 0.229 640 K C 0.152 176.767 176.600 0.025 0.000 1.232 640 K CA -0.355 55.958 56.287 0.044 0.000 1.210 640 K CB -0.163 32.356 32.500 0.032 0.000 1.284 640 K HN 0.343 nan 8.250 nan 0.000 0.448 641 V N -3.329 116.552 119.914 -0.055 0.000 2.715 641 V HA 0.920 5.042 4.120 0.004 0.000 0.310 641 V C 0.255 176.328 176.094 -0.035 0.000 1.054 641 V CA 0.105 62.376 62.300 -0.049 0.000 0.928 641 V CB 1.378 33.145 31.823 -0.093 0.000 1.007 641 V HN 0.620 nan 8.190 nan 0.000 0.437 642 G N 2.450 111.296 108.800 0.077 0.000 2.760 642 G HA2 -0.129 3.834 3.960 0.004 0.000 0.246 642 G HA3 -0.129 3.834 3.960 0.004 0.000 0.246 642 G C -0.720 174.398 174.900 0.363 0.000 1.359 642 G CA 0.061 45.270 45.100 0.182 0.000 0.861 642 G HN 1.599 nan 8.290 nan 0.000 0.541 643 N N -0.300 118.606 118.700 0.344 0.000 2.448 643 N HA 0.502 5.245 4.740 0.004 0.000 0.279 643 N C 1.470 177.082 175.510 0.170 0.000 1.025 643 N CA 0.315 53.504 53.050 0.231 0.000 0.898 643 N CB 1.802 40.354 38.487 0.109 0.000 1.303 643 N HN 1.074 nan 8.380 nan 0.000 0.495 644 S N 2.007 117.602 115.700 -0.175 0.000 2.423 644 S HA -0.082 4.391 4.470 0.004 0.000 0.231 644 S C 1.685 176.190 174.600 -0.159 0.000 1.014 644 S CA 0.887 58.846 58.200 -0.400 0.000 0.965 644 S CB -0.249 62.360 63.200 -0.984 0.000 0.785 644 S HN 0.273 nan 8.310 nan 0.000 0.495 645 V N 2.843 122.693 119.914 -0.106 0.000 2.358 645 V HA -0.132 3.991 4.120 0.004 0.000 0.246 645 V C 3.135 179.215 176.094 -0.023 0.000 1.047 645 V CA 2.071 64.333 62.300 -0.063 0.000 1.035 645 V CB -1.456 30.341 31.823 -0.043 0.000 0.658 645 V HN 0.890 nan 8.190 nan 0.000 0.452 646 T N -2.954 111.606 114.554 0.010 0.000 3.010 646 T HA -0.050 4.302 4.350 0.004 0.000 0.252 646 T C 1.375 176.103 174.700 0.047 0.000 1.047 646 T CA 0.928 63.044 62.100 0.027 0.000 1.140 646 T CB -0.176 68.714 68.868 0.036 0.000 0.885 646 T HN 0.396 nan 8.240 nan 0.000 0.464 647 D N 1.542 121.993 120.400 0.085 0.000 2.333 647 D HA 0.325 4.967 4.640 0.004 0.000 0.208 647 D C 1.366 177.730 176.300 0.108 0.000 0.984 647 D CA 1.017 55.089 54.000 0.120 0.000 0.873 647 D CB -0.200 40.721 40.800 0.201 0.000 0.935 647 D HN 0.734 nan 8.370 nan 0.000 0.521 648 G N 0.837 109.676 108.800 0.064 0.000 2.787 648 G HA2 -0.232 3.730 3.960 0.004 0.000 0.685 648 G HA3 -0.232 3.730 3.960 0.004 0.000 0.685 648 G C -0.456 174.502 174.900 0.098 0.000 1.437 648 G CA -0.701 44.414 45.100 0.025 0.000 0.872 648 G HN 0.193 nan 8.290 nan 0.000 0.566 649 I N 1.267 121.835 120.570 -0.003 0.000 2.301 649 I HA 0.362 4.534 4.170 0.004 0.000 0.292 649 I C 0.593 176.832 176.117 0.203 0.000 1.046 649 I CA -0.071 61.293 61.300 0.108 0.000 1.282 649 I CB 0.994 38.806 38.000 -0.314 0.000 1.409 649 I HN 0.318 nan 8.210 nan 0.000 0.484 650 K N 7.502 128.114 120.400 0.354 0.000 2.378 650 K HA 0.747 5.069 4.320 0.004 0.000 0.252 650 K C -1.086 175.732 176.600 0.364 0.000 0.931 650 K CA -0.599 55.833 56.287 0.241 0.000 0.794 650 K CB 2.282 34.871 32.500 0.149 0.000 1.181 650 K HN 0.473 nan 8.250 nan 0.000 0.425 651 F N -0.707 119.397 119.950 0.257 0.000 2.773 651 F HA 0.798 5.328 4.527 0.004 0.000 0.314 651 F C -1.877 174.153 175.800 0.384 0.000 1.160 651 F CA -1.298 56.828 58.000 0.210 0.000 0.920 651 F CB 1.031 40.152 39.000 0.201 0.000 1.323 651 F HN 0.462 nan 8.300 nan 0.000 0.457 652 A N 1.766 124.841 122.820 0.426 0.000 2.475 652 A HA 0.867 5.190 4.320 0.004 0.000 0.301 652 A C -1.284 176.551 177.584 0.419 0.000 1.059 652 A CA -0.601 51.589 52.037 0.254 0.000 0.710 652 A CB 1.614 20.610 19.000 -0.006 0.000 1.288 652 A HN 1.487 nan 8.150 nan 0.000 0.408 653 I N -0.790 119.987 120.570 0.344 0.000 3.002 653 I HA 0.891 5.064 4.170 0.004 0.000 0.310 653 I C -1.583 174.638 176.117 0.174 0.000 1.087 653 I CA -1.109 60.435 61.300 0.407 0.000 1.017 653 I CB 2.183 40.411 38.000 0.380 0.000 1.226 653 I HN 0.305 nan 8.210 nan 0.000 0.443 654 V N 4.689 124.695 119.914 0.152 0.000 2.487 654 V HA 0.372 4.495 4.120 0.004 0.000 0.298 654 V C -0.037 176.263 176.094 0.343 0.000 1.028 654 V CA -0.630 61.703 62.300 0.055 0.000 0.860 654 V CB 1.756 33.422 31.823 -0.263 0.000 0.991 654 V HN 0.555 nan 8.190 nan 0.000 0.427 655 V N 4.533 124.573 119.914 0.210 0.000 2.432 655 V HA 0.424 4.547 4.120 0.004 0.000 0.275 655 V C 0.419 176.513 176.094 -0.000 0.000 1.043 655 V CA -0.171 62.197 62.300 0.113 0.000 0.925 655 V CB 1.731 33.557 31.823 0.006 0.000 0.985 655 V HN 1.009 nan 8.190 nan 0.000 0.466 656 S N 4.464 120.141 115.700 -0.039 0.000 2.130 656 S HA 0.376 4.849 4.470 0.004 0.000 0.165 656 S C -2.148 172.406 174.600 -0.077 0.000 1.677 656 S CA -1.274 56.910 58.200 -0.027 0.000 1.227 656 S CB 1.247 64.479 63.200 0.053 0.000 1.115 656 S HN 0.497 nan 8.310 nan 0.000 0.452 657 P HA -0.056 nan 4.420 nan 0.000 0.216 657 P C -1.524 175.716 177.300 -0.101 0.000 1.150 657 P CA 1.329 64.282 63.100 -0.244 0.000 0.843 657 P CB -1.004 30.498 31.700 -0.330 0.000 0.787 658 P HA 0.056 nan 4.420 nan 0.000 0.255 658 P C 1.062 178.349 177.300 -0.022 0.000 1.427 658 P CA 0.431 63.471 63.100 -0.101 0.000 0.863 658 P CB -0.969 30.710 31.700 -0.035 0.000 1.444 659 M N -0.844 118.758 119.600 0.004 0.000 2.549 659 M HA -0.072 4.411 4.480 0.004 0.000 0.260 659 M C 1.076 177.387 176.300 0.019 0.000 1.076 659 M CA 1.620 56.938 55.300 0.028 0.000 1.090 659 M CB -0.901 31.736 32.600 0.061 0.000 1.418 659 M HN -0.195 nan 8.290 nan 0.000 0.486 660 D N 2.511 122.911 120.400 0.001 0.000 2.224 660 D HA -0.188 4.455 4.640 0.004 0.000 0.205 660 D C 1.410 177.706 176.300 -0.007 0.000 0.965 660 D CA 1.429 55.425 54.000 -0.007 0.000 0.852 660 D CB -0.385 40.403 40.800 -0.020 0.000 0.947 660 D HN 0.747 nan 8.370 nan 0.000 0.494 661 K N -0.796 119.599 120.400 -0.009 0.000 2.374 661 K HA 0.172 4.494 4.320 0.004 0.000 0.202 661 K C -0.186 176.432 176.600 0.029 0.000 1.040 661 K CA -0.330 55.962 56.287 0.008 0.000 1.085 661 K CB 0.729 33.233 32.500 0.006 0.000 0.873 661 K HN -0.155 nan 8.250 nan 0.000 0.539 662 D N 1.215 121.633 120.400 0.030 0.000 2.472 662 D HA 0.223 4.866 4.640 0.004 0.000 0.248 662 D C -2.334 173.983 176.300 0.028 0.000 1.271 662 D CA -2.101 51.920 54.000 0.036 0.000 0.888 662 D CB 1.785 42.618 40.800 0.055 0.000 1.337 662 D HN -0.192 nan 8.370 nan 0.000 0.526 663 P HA -0.033 nan 4.420 nan 0.000 0.222 663 P C 1.389 178.703 177.300 0.022 0.000 1.147 663 P CA 0.452 63.568 63.100 0.025 0.000 0.790 663 P CB 0.343 32.055 31.700 0.020 0.000 0.780 664 R N -0.065 120.445 120.500 0.016 0.000 2.235 664 R HA 0.002 4.345 4.340 0.004 0.000 0.213 664 R C 2.038 178.338 176.300 0.000 0.000 1.059 664 R CA 1.407 57.511 56.100 0.007 0.000 0.997 664 R CB -0.916 29.388 30.300 0.007 0.000 0.884 664 R HN 0.324 nan 8.270 nan 0.000 0.462 665 S N 0.292 115.996 115.700 0.008 0.000 2.522 665 S HA -0.043 4.430 4.470 0.004 0.000 0.227 665 S C 1.003 175.605 174.600 0.004 0.000 0.986 665 S CA 0.016 58.214 58.200 -0.004 0.000 0.929 665 S CB -0.187 63.021 63.200 0.014 0.000 0.769 665 S HN 0.044 nan 8.310 nan 0.000 0.529 666 N N 2.003 120.726 118.700 0.038 0.000 3.103 666 N HA 0.194 4.936 4.740 0.004 0.000 0.305 666 N C 0.627 176.164 175.510 0.045 0.000 1.232 666 N CA -0.151 52.957 53.050 0.097 0.000 1.190 666 N CB -0.698 37.864 38.487 0.124 0.000 1.461 666 N HN 0.478 nan 8.380 nan 0.000 0.538 667 L N -0.397 120.802 121.223 -0.041 0.000 2.201 667 L HA -0.040 4.303 4.340 0.004 0.000 0.212 667 L C 1.617 178.540 176.870 0.088 0.000 1.105 667 L CA 0.709 55.474 54.840 -0.126 0.000 0.775 667 L CB -0.122 41.557 42.059 -0.633 0.000 0.913 667 L HN 0.275 nan 8.230 nan 0.000 0.440 668 S N -1.075 114.674 115.700 0.082 0.000 2.575 668 S HA 0.027 4.499 4.470 0.004 0.000 0.215 668 S C 0.426 174.964 174.600 -0.104 0.000 0.966 668 S CA -0.128 58.126 58.200 0.089 0.000 0.911 668 S CB 0.037 63.143 63.200 -0.156 0.000 0.780 668 S HN 0.383 nan 8.310 nan 0.000 0.514 669 Q N -0.301 119.486 119.800 -0.022 0.000 2.468 669 Q HA -0.201 4.141 4.340 0.004 0.000 0.289 669 Q C -0.899 175.100 176.000 -0.003 0.000 1.299 669 Q CA 0.302 56.103 55.803 -0.004 0.000 0.838 669 Q CB -1.768 26.962 28.738 -0.014 0.000 1.195 669 Q HN 0.596 nan 8.270 nan 0.000 0.456 670 W N -0.038 121.309 121.300 0.079 0.000 2.042 670 W HA 0.085 4.747 4.660 0.004 0.000 0.358 670 W C 1.566 178.109 176.519 0.040 0.000 1.325 670 W CA -0.175 57.210 57.345 0.065 0.000 1.311 670 W CB 0.207 29.703 29.460 0.059 0.000 1.210 670 W HN 0.238 nan 8.180 nan 0.000 0.620 671 L N 1.742 123.162 121.223 0.328 0.000 2.585 671 L HA 0.318 4.661 4.340 0.004 0.000 0.226 671 L C 0.600 177.533 176.870 0.106 0.000 1.113 671 L CA 0.453 55.397 54.840 0.172 0.000 0.876 671 L CB -0.619 41.522 42.059 0.137 0.000 1.072 671 L HN 0.726 nan 8.230 nan 0.000 0.468 672 G N 0.452 109.302 108.800 0.083 0.000 3.400 672 G HA2 0.146 4.108 3.960 0.004 0.000 0.679 672 G HA3 0.146 4.108 3.960 0.004 0.000 0.679 672 G C -0.556 174.266 174.900 -0.131 0.000 1.239 672 G CA -0.493 44.598 45.100 -0.015 0.000 1.049 672 G HN 0.214 nan 8.290 nan 0.000 0.539 673 A N 1.775 124.438 122.820 -0.262 0.000 2.272 673 A HA 0.935 5.257 4.320 0.004 0.000 0.275 673 A C 0.755 178.044 177.584 -0.492 0.000 1.096 673 A CA 0.317 52.025 52.037 -0.549 0.000 0.822 673 A CB 0.877 19.311 19.000 -0.944 0.000 1.088 673 A HN 1.450 nan 8.150 nan 0.000 0.495 674 T N 0.718 114.827 114.554 -0.742 0.000 2.786 674 T HA 0.511 4.864 4.350 0.004 0.000 0.283 674 T C -0.586 173.789 174.700 -0.542 0.000 0.992 674 T CA -0.249 61.520 62.100 -0.551 0.000 0.954 674 T CB 1.045 69.600 68.868 -0.521 0.000 0.934 674 T HN 0.422 nan 8.240 nan 0.000 0.440 675 V N 4.185 123.953 119.914 -0.243 0.000 2.547 675 V HA 0.674 4.797 4.120 0.004 0.000 0.299 675 V C -0.765 175.389 176.094 0.100 0.000 1.040 675 V CA -0.852 61.406 62.300 -0.069 0.000 0.913 675 V CB 1.549 33.388 31.823 0.027 0.000 0.992 675 V HN 0.841 nan 8.190 nan 0.000 0.449 676 F N 6.682 126.643 119.950 0.018 0.000 2.556 676 F HA 0.745 5.274 4.527 0.004 0.000 0.314 676 F C -2.461 173.389 175.800 0.083 0.000 1.106 676 F CA -2.397 55.630 58.000 0.045 0.000 0.911 676 F CB 2.551 41.580 39.000 0.048 0.000 1.190 676 F HN 0.329 nan 8.300 nan 0.000 0.448 677 P HA 0.155 nan 4.420 nan 0.000 0.269 677 P C -0.954 176.109 177.300 -0.395 0.000 1.215 677 P CA -0.188 62.262 63.100 -1.083 0.000 0.780 677 P CB 0.701 31.953 31.700 -0.746 0.000 0.898 678 A N 1.982 124.626 122.820 -0.293 0.000 2.540 678 A HA 0.385 4.708 4.320 0.004 0.000 0.239 678 A C 1.505 179.030 177.584 -0.099 0.000 1.061 678 A CA 0.703 52.673 52.037 -0.113 0.000 0.758 678 A CB -1.457 17.505 19.000 -0.063 0.000 0.991 678 A HN 0.920 nan 8.150 nan 0.000 0.502 679 G N 0.453 109.218 108.800 -0.058 0.000 2.153 679 G HA2 0.145 4.107 3.960 0.004 0.000 0.252 679 G HA3 0.145 4.107 3.960 0.004 0.000 0.252 679 G C 0.525 175.397 174.900 -0.047 0.000 0.994 679 G CA 0.533 45.604 45.100 -0.048 0.000 0.698 679 G HN 2.210 nan 8.290 nan 0.000 0.521 680 A N -0.017 122.780 122.820 -0.039 0.000 2.440 680 A HA 0.680 5.003 4.320 0.004 0.000 0.251 680 A C 0.892 178.482 177.584 0.010 0.000 1.089 680 A CA 1.079 53.109 52.037 -0.011 0.000 0.779 680 A CB 0.489 19.506 19.000 0.029 0.000 1.022 680 A HN 1.397 nan 8.150 nan 0.000 0.492 681 T N 0.898 115.436 114.554 -0.026 0.000 2.930 681 T HA 0.237 4.589 4.350 0.004 0.000 0.306 681 T C 1.665 176.351 174.700 -0.023 0.000 1.045 681 T CA 0.498 62.561 62.100 -0.063 0.000 1.134 681 T CB 0.213 69.010 68.868 -0.118 0.000 0.961 681 T HN 1.000 nan 8.240 nan 0.000 0.545 682 T N 2.403 116.933 114.554 -0.040 0.000 3.072 682 T HA 0.057 4.409 4.350 0.004 0.000 0.266 682 T C 2.218 176.831 174.700 -0.145 0.000 1.127 682 T CA 0.749 62.879 62.100 0.050 0.000 1.107 682 T CB -0.415 68.450 68.868 -0.006 0.000 0.910 682 T HN 0.685 nan 8.240 nan 0.000 0.513 683 A N 1.973 124.544 122.820 -0.416 0.000 1.986 683 A HA 0.050 4.373 4.320 0.004 0.000 0.220 683 A C 2.310 179.594 177.584 -0.499 0.000 1.171 683 A CA 1.317 52.921 52.037 -0.722 0.000 0.640 683 A CB -0.984 17.541 19.000 -0.792 0.000 0.811 683 A HN 0.591 nan 8.150 nan 0.000 0.451 684 L N -2.172 118.831 121.223 -0.368 0.000 2.261 684 L HA -0.164 4.178 4.340 0.004 0.000 0.216 684 L C 1.629 178.170 176.870 -0.549 0.000 1.114 684 L CA 1.028 55.587 54.840 -0.469 0.000 0.777 684 L CB -0.402 41.217 42.059 -0.734 0.000 0.910 684 L HN 0.459 nan 8.230 nan 0.000 0.440 685 F N -1.624 118.271 119.950 -0.090 0.000 2.695 685 F HA 0.155 4.685 4.527 0.004 0.000 0.303 685 F C 1.372 177.215 175.800 0.071 0.000 1.091 685 F CA -0.249 57.721 58.000 -0.049 0.000 1.300 685 F CB -0.068 38.758 39.000 -0.290 0.000 1.071 685 F HN -0.204 nan 8.300 nan 0.000 0.578 686 S N 1.613 117.410 115.700 0.161 0.000 2.565 686 S HA 0.244 4.717 4.470 0.004 0.000 0.276 686 S C -2.256 172.582 174.600 0.396 0.000 1.326 686 S CA -1.167 57.169 58.200 0.226 0.000 1.045 686 S CB 0.718 64.036 63.200 0.196 0.000 0.918 686 S HN -0.177 nan 8.310 nan 0.000 0.505 687 P HA -0.054 nan 4.420 nan 0.000 0.264 687 P C 0.000 177.390 177.300 0.150 0.000 1.183 687 P CA -0.056 63.181 63.100 0.229 0.000 0.763 687 P CB 0.274 32.008 31.700 0.056 0.000 0.807 688 N N 5.081 123.810 118.700 0.049 0.000 2.357 688 N HA -0.071 4.672 4.740 0.004 0.000 0.257 688 N C -1.283 174.030 175.510 -0.329 0.000 1.250 688 N CA -0.830 52.067 53.050 -0.254 0.000 0.862 688 N CB 0.523 38.920 38.487 -0.149 0.000 1.066 688 N HN 0.234 nan 8.380 nan 0.000 0.468 689 P HA -0.101 nan 4.420 nan 0.000 0.219 689 P C 0.673 177.724 177.300 -0.416 0.000 1.150 689 P CA 1.352 64.132 63.100 -0.535 0.000 0.814 689 P CB -0.017 31.225 31.700 -0.763 0.000 0.787 690 Y N 0.615 120.778 120.300 -0.229 0.000 2.220 690 Y HA 0.068 4.620 4.550 0.004 0.000 0.291 690 Y C 2.928 178.784 175.900 -0.074 0.000 1.129 690 Y CA 1.519 59.544 58.100 -0.125 0.000 1.161 690 Y CB -1.693 36.708 38.460 -0.098 0.000 0.997 690 Y HN -0.036 nan 8.280 nan 0.000 0.522 691 G N -1.322 107.525 108.800 0.078 0.000 2.443 691 G HA2 -0.184 3.778 3.960 0.004 0.000 0.219 691 G HA3 -0.184 3.778 3.960 0.004 0.000 0.219 691 G C 1.758 176.671 174.900 0.021 0.000 1.131 691 G CA 1.167 46.302 45.100 0.058 0.000 0.775 691 G HN 0.353 nan 8.290 nan 0.000 0.547 692 S N -0.201 115.488 115.700 -0.018 0.000 2.461 692 S HA 0.136 4.609 4.470 0.004 0.000 0.228 692 S C 0.816 175.401 174.600 -0.024 0.000 1.005 692 S CA -0.429 57.757 58.200 -0.024 0.000 0.942 692 S CB -0.046 63.129 63.200 -0.042 0.000 0.776 692 S HN 0.190 nan 8.310 nan 0.000 0.514 693 L N 3.100 124.311 121.223 -0.021 0.000 2.601 693 L HA 0.021 4.364 4.340 0.004 0.000 0.277 693 L C 0.551 177.417 176.870 -0.007 0.000 1.219 693 L CA 0.707 55.539 54.840 -0.012 0.000 0.915 693 L CB -0.706 41.358 42.059 0.010 0.000 1.160 693 L HN 0.325 nan 8.230 nan 0.000 0.494 694 N N -0.134 118.558 118.700 -0.014 0.000 2.857 694 N HA -0.302 4.440 4.740 0.004 0.000 0.242 694 N C 0.769 176.267 175.510 -0.020 0.000 0.983 694 N CA 1.187 54.227 53.050 -0.016 0.000 0.934 694 N CB -1.125 37.356 38.487 -0.011 0.000 1.115 694 N HN 0.871 nan 8.380 nan 0.000 0.593 695 T N -2.867 111.676 114.554 -0.019 0.000 3.001 695 T HA 0.306 4.658 4.350 0.004 0.000 0.251 695 T C 0.568 175.251 174.700 -0.028 0.000 1.040 695 T CA -0.376 61.710 62.100 -0.024 0.000 0.985 695 T CB 0.589 69.448 68.868 -0.014 0.000 1.011 695 T HN 0.320 nan 8.240 nan 0.000 0.509 696 I N 2.927 123.481 120.570 -0.028 0.000 2.696 696 I HA 0.223 4.395 4.170 0.004 0.000 0.284 696 I C -0.387 175.702 176.117 -0.046 0.000 1.129 696 I CA 0.005 61.285 61.300 -0.034 0.000 1.410 696 I CB 1.092 39.074 38.000 -0.030 0.000 1.399 696 I HN 0.112 nan 8.210 nan 0.000 0.579 697 T N 5.180 119.695 114.554 -0.064 0.000 2.767 697 T HA 0.234 4.587 4.350 0.004 0.000 0.288 697 T C -0.235 174.422 174.700 -0.071 0.000 0.963 697 T CA -0.370 61.677 62.100 -0.089 0.000 1.019 697 T CB 0.794 69.563 68.868 -0.166 0.000 0.923 697 T HN 0.561 nan 8.240 nan 0.000 0.468 698 T N 4.968 119.490 114.554 -0.052 0.000 2.743 698 T HA 0.384 4.737 4.350 0.004 0.000 0.293 698 T C 0.508 175.197 174.700 -0.019 0.000 0.945 698 T CA -0.533 61.549 62.100 -0.029 0.000 1.030 698 T CB 0.108 68.965 68.868 -0.017 0.000 0.912 698 T HN 0.331 nan 8.240 nan 0.000 0.483 699 L N 5.124 126.350 121.223 0.004 0.000 2.417 699 L HA 0.320 4.663 4.340 0.004 0.000 0.268 699 L C -1.857 175.071 176.870 0.097 0.000 1.158 699 L CA -2.271 52.607 54.840 0.063 0.000 0.819 699 L CB -0.050 42.073 42.059 0.107 0.000 1.112 699 L HN 0.321 nan 8.230 nan 0.000 0.458 700 P HA -0.061 nan 4.420 nan 0.000 0.264 700 P C 0.245 177.637 177.300 0.154 0.000 1.179 700 P CA 0.187 63.369 63.100 0.136 0.000 0.763 700 P CB 0.560 32.356 31.700 0.159 0.000 0.806 701 S N 2.318 118.081 115.700 0.106 0.000 2.528 701 S HA 0.011 4.484 4.470 0.004 0.000 0.219 701 S C 0.842 175.504 174.600 0.103 0.000 0.985 701 S CA -0.156 58.099 58.200 0.093 0.000 0.914 701 S CB -0.619 62.615 63.200 0.056 0.000 0.776 701 S HN 0.459 nan 8.310 nan 0.000 0.526 702 I N 2.181 122.817 120.570 0.111 0.000 2.587 702 I HA 0.480 4.653 4.170 0.004 0.000 0.284 702 I C 0.940 177.166 176.117 0.181 0.000 1.134 702 I CA -0.532 60.833 61.300 0.109 0.000 1.410 702 I CB 0.372 38.420 38.000 0.079 0.000 1.392 702 I HN 0.139 nan 8.210 nan 0.000 0.545 703 A N 4.628 127.545 122.820 0.162 0.000 2.238 703 A HA 0.092 4.414 4.320 0.004 0.000 0.208 703 A C 1.549 179.287 177.584 0.257 0.000 1.177 703 A CA 0.758 52.942 52.037 0.245 0.000 0.804 703 A CB -0.755 18.309 19.000 0.106 0.000 0.823 703 A HN 0.921 nan 8.150 nan 0.000 0.482 704 S N -1.745 114.044 115.700 0.149 0.000 2.568 704 S HA 0.281 4.753 4.470 0.004 0.000 0.232 704 S C -0.141 174.506 174.600 0.078 0.000 0.975 704 S CA 0.187 58.462 58.200 0.125 0.000 0.949 704 S CB 0.152 63.399 63.200 0.078 0.000 0.829 704 S HN 0.248 nan 8.310 nan 0.000 0.479 705 D N 1.185 121.574 120.400 -0.017 0.000 3.602 705 D HA 0.161 4.804 4.640 0.004 0.000 0.275 705 D C -0.154 176.146 176.300 -0.001 0.000 1.348 705 D CA -0.427 53.516 54.000 -0.095 0.000 0.768 705 D CB -0.275 40.527 40.800 0.004 0.000 1.373 705 D HN 0.532 nan 8.370 nan 0.000 0.683 706 W N 0.592 122.029 121.300 0.228 0.000 3.123 706 W HA 0.315 4.977 4.660 0.004 0.000 0.383 706 W C -0.010 176.679 176.519 0.283 0.000 1.102 706 W CA -0.787 56.687 57.345 0.215 0.000 1.865 706 W CB -1.059 28.523 29.460 0.204 0.000 1.111 706 W HN 0.076 nan 8.180 nan 0.000 0.621 707 Y N 2.916 123.280 120.300 0.108 0.000 2.717 707 Y HA 0.205 4.757 4.550 0.003 0.000 0.330 707 Y C -0.250 175.781 175.900 0.217 0.000 1.217 707 Y CA 0.549 58.779 58.100 0.216 0.000 1.506 707 Y CB 0.736 39.200 38.460 0.006 0.000 1.268 707 Y HN -0.190 nan 8.280 nan 0.000 0.561 708 V N 8.999 128.655 119.914 -0.430 0.000 2.444 708 V HA 0.339 4.462 4.120 0.004 0.000 0.294 708 V C -2.190 173.524 176.094 -0.633 0.000 1.022 708 V CA -2.109 59.948 62.300 -0.406 0.000 0.850 708 V CB 1.550 33.152 31.823 -0.369 0.000 0.992 708 V HN 0.722 nan 8.190 nan 0.000 0.426 709 P HA 0.185 nan 4.420 nan 0.000 0.269 709 P C 0.895 178.136 177.300 -0.098 0.000 1.215 709 P CA -0.076 62.961 63.100 -0.104 0.000 0.780 709 P CB 0.838 32.592 31.700 0.089 0.000 0.898 710 E N 0.850 121.021 120.200 -0.048 0.000 2.114 710 E HA -0.227 4.125 4.350 0.004 0.000 0.199 710 E C 1.664 178.323 176.600 0.098 0.000 1.008 710 E CA 2.078 58.455 56.400 -0.038 0.000 0.810 710 E CB -0.262 29.393 29.700 -0.075 0.000 0.739 710 E HN 0.561 nan 8.360 nan 0.000 0.456 711 S N 0.565 116.309 115.700 0.074 0.000 2.515 711 S HA -0.018 4.455 4.470 0.004 0.000 0.231 711 S C 1.245 175.871 174.600 0.044 0.000 0.987 711 S CA 0.522 58.771 58.200 0.082 0.000 0.936 711 S CB 0.051 63.289 63.200 0.063 0.000 0.766 711 S HN 0.139 nan 8.310 nan 0.000 0.528 712 N N 1.037 119.743 118.700 0.011 0.000 2.236 712 N HA 0.321 5.064 4.740 0.004 0.000 0.196 712 N C -0.258 175.227 175.510 -0.043 0.000 1.114 712 N CA -0.027 53.013 53.050 -0.016 0.000 0.859 712 N CB -0.033 38.440 38.487 -0.024 0.000 0.982 712 N HN 0.430 nan 8.380 nan 0.000 0.493 713 L N 0.674 121.882 121.223 -0.024 0.000 2.453 713 L HA 0.066 4.409 4.340 0.004 0.000 0.272 713 L C 1.746 178.604 176.870 -0.021 0.000 1.182 713 L CA -0.354 54.461 54.840 -0.041 0.000 0.858 713 L CB 0.998 43.089 42.059 0.054 0.000 1.120 713 L HN -0.151 nan 8.230 nan 0.000 0.474 714 V N 1.342 121.223 119.914 -0.055 0.000 2.233 714 V HA -0.167 3.956 4.120 0.004 0.000 0.247 714 V C 1.061 177.104 176.094 -0.085 0.000 1.050 714 V CA 2.246 64.510 62.300 -0.059 0.000 1.010 714 V CB -0.596 31.194 31.823 -0.055 0.000 0.637 714 V HN 1.007 nan 8.190 nan 0.000 0.444 715 T N -1.652 112.855 114.554 -0.077 0.000 2.883 715 T HA 0.704 5.056 4.350 0.004 0.000 0.296 715 T C -1.060 173.612 174.700 -0.046 0.000 1.117 715 T CA -0.487 61.528 62.100 -0.141 0.000 1.006 715 T CB 2.599 71.413 68.868 -0.090 0.000 1.191 715 T HN 0.488 nan 8.240 nan 0.000 0.508 716 Y N -2.335 117.950 120.300 -0.025 0.000 2.779 716 Y HA 0.747 5.298 4.550 0.003 0.000 0.340 716 Y C -1.213 174.685 175.900 -0.003 0.000 1.252 716 Y CA -1.313 56.774 58.100 -0.022 0.000 1.072 716 Y CB 0.544 38.982 38.460 -0.038 0.000 1.343 716 Y HN 0.760 nan 8.280 nan 0.000 0.450 717 T N 2.044 116.805 114.554 0.345 0.000 2.856 717 T HA 0.488 4.841 4.350 0.004 0.000 0.283 717 T C -1.245 173.594 174.700 0.231 0.000 1.008 717 T CA -0.910 61.346 62.100 0.259 0.000 0.997 717 T CB 1.476 70.447 68.868 0.171 0.000 0.992 717 T HN 0.624 nan 8.240 nan 0.000 0.454 718 K N 2.567 123.083 120.400 0.192 0.000 2.292 718 K HA 0.654 4.977 4.320 0.004 0.000 0.257 718 K C -1.416 175.198 176.600 0.023 0.000 0.940 718 K CA -0.697 55.615 56.287 0.042 0.000 0.811 718 K CB 0.944 33.482 32.500 0.063 0.000 1.120 718 K HN 0.439 nan 8.250 nan 0.000 0.428 719 I N 2.946 123.483 120.570 -0.056 0.000 2.509 719 I HA 0.254 4.426 4.170 0.004 0.000 0.293 719 I C -0.852 175.255 176.117 -0.017 0.000 1.020 719 I CA -0.637 60.696 61.300 0.054 0.000 1.088 719 I CB 1.792 39.859 38.000 0.111 0.000 1.267 719 I HN 0.589 nan 8.210 nan 0.000 0.430 720 H N 5.724 124.889 119.070 0.158 0.000 2.459 720 H HA 0.721 5.279 4.556 0.004 0.000 0.332 720 H C -0.855 174.604 175.328 0.219 0.000 1.094 720 H CA -0.318 55.796 56.048 0.111 0.000 1.224 720 H CB 1.178 30.963 29.762 0.038 0.000 1.449 720 H HN 0.452 nan 8.280 nan 0.000 0.484 721 F N -0.713 119.312 119.950 0.125 0.000 2.715 721 F HA 0.580 5.109 4.527 0.004 0.000 0.318 721 F C -1.519 174.333 175.800 0.086 0.000 1.141 721 F CA -1.360 56.702 58.000 0.102 0.000 0.950 721 F CB 1.606 40.665 39.000 0.098 0.000 1.374 721 F HN 0.254 nan 8.300 nan 0.000 0.477 722 K N 2.668 123.203 120.400 0.225 0.000 2.413 722 K HA 0.556 4.879 4.320 0.004 0.000 0.257 722 K C -3.067 173.705 176.600 0.287 0.000 0.946 722 K CA -1.934 54.406 56.287 0.088 0.000 0.823 722 K CB 2.040 34.585 32.500 0.075 0.000 1.109 722 K HN 0.524 nan 8.250 nan 0.000 0.427 723 P HA 0.248 nan 4.420 nan 0.000 0.280 723 P C -0.690 176.712 177.300 0.169 0.000 1.272 723 P CA -0.423 62.864 63.100 0.312 0.000 0.819 723 P CB 1.574 33.463 31.700 0.314 0.000 1.122 724 T N -2.111 112.545 114.554 0.171 0.000 2.883 724 T HA 0.779 5.131 4.350 0.004 0.000 0.284 724 T C -0.336 174.436 174.700 0.119 0.000 1.041 724 T CA -0.217 61.953 62.100 0.116 0.000 1.007 724 T CB 0.829 69.757 68.868 0.100 0.000 1.220 724 T HN 0.763 nan 8.240 nan 0.000 0.552 725 G N 0.315 109.166 108.800 0.084 0.000 2.323 725 G HA2 0.371 4.334 3.960 0.004 0.000 0.291 725 G HA3 0.371 4.334 3.960 0.004 0.000 0.291 725 G C -1.089 173.845 174.900 0.057 0.000 1.278 725 G CA -0.501 44.648 45.100 0.082 0.000 0.860 725 G HN 0.788 nan 8.290 nan 0.000 0.504 726 S N 0.373 116.109 115.700 0.060 0.000 2.546 726 S HA 0.078 4.550 4.470 0.004 0.000 0.290 726 S C 1.454 176.074 174.600 0.034 0.000 1.290 726 S CA 0.177 58.404 58.200 0.046 0.000 1.069 726 S CB 1.476 64.711 63.200 0.058 0.000 0.846 726 S HN 0.630 nan 8.310 nan 0.000 0.495 727 Q N 2.230 122.044 119.800 0.023 0.000 2.152 727 Q HA -0.256 4.087 4.340 0.004 0.000 0.206 727 Q C 1.603 177.609 176.000 0.011 0.000 0.985 727 Q CA 1.688 57.501 55.803 0.016 0.000 0.863 727 Q CB -0.097 28.648 28.738 0.012 0.000 0.904 727 Q HN 0.758 nan 8.270 nan 0.000 0.422 728 Q N -0.326 119.483 119.800 0.013 0.000 2.436 728 Q HA -0.057 4.286 4.340 0.004 0.000 0.209 728 Q C 1.903 177.907 176.000 0.006 0.000 0.965 728 Q CA 0.522 56.330 55.803 0.009 0.000 0.910 728 Q CB 0.092 28.837 28.738 0.011 0.000 0.980 728 Q HN 0.389 nan 8.270 nan 0.000 0.491 729 L N 0.119 121.349 121.223 0.011 0.000 2.240 729 L HA -0.090 4.252 4.340 0.004 0.000 0.211 729 L C 0.449 177.301 176.870 -0.031 0.000 1.106 729 L CA 0.316 55.152 54.840 -0.007 0.000 0.793 729 L CB -0.019 42.037 42.059 -0.005 0.000 0.927 729 L HN 0.274 nan 8.230 nan 0.000 0.446 730 Q N 0.108 119.897 119.800 -0.018 0.000 2.487 730 Q HA -0.191 4.151 4.340 0.004 0.000 0.279 730 Q C -0.222 175.756 176.000 -0.036 0.000 1.228 730 Q CA 0.601 56.391 55.803 -0.022 0.000 0.873 730 Q CB -2.341 26.383 28.738 -0.023 0.000 1.260 730 Q HN 0.445 nan 8.270 nan 0.000 0.471 731 L N -0.281 120.919 121.223 -0.038 0.000 2.540 731 L HA 0.036 4.379 4.340 0.004 0.000 0.276 731 L C 1.467 178.310 176.870 -0.044 0.000 1.212 731 L CA 0.952 55.759 54.840 -0.056 0.000 0.893 731 L CB 0.455 42.488 42.059 -0.044 0.000 1.138 731 L HN 0.383 nan 8.230 nan 0.000 0.491 732 A N 2.364 125.146 122.820 -0.064 0.000 1.984 732 A HA 0.327 4.650 4.320 0.004 0.000 0.203 732 A C 0.699 178.238 177.584 -0.075 0.000 1.292 732 A CA 0.820 52.825 52.037 -0.054 0.000 0.782 732 A CB 0.303 19.273 19.000 -0.051 0.000 0.924 732 A HN 0.714 nan 8.150 nan 0.000 0.475 733 S N -2.960 112.663 115.700 -0.128 0.000 2.661 733 S HA 0.670 5.143 4.470 0.004 0.000 0.268 733 S C -0.442 173.934 174.600 -0.374 0.000 1.162 733 S CA -0.061 58.016 58.200 -0.206 0.000 0.817 733 S CB 0.863 63.980 63.200 -0.137 0.000 1.141 733 S HN 1.587 nan 8.310 nan 0.000 0.477 734 G N -0.391 107.995 108.800 -0.690 0.000 2.698 734 G HA2 0.628 4.591 3.960 0.004 0.000 0.293 734 G HA3 0.628 4.591 3.960 0.004 0.000 0.293 734 G C -2.177 172.163 174.900 -0.935 0.000 1.437 734 G CA -0.765 43.764 45.100 -0.951 0.000 0.852 734 G HN 0.747 nan 8.290 nan 0.000 0.499 735 E N -0.507 119.426 120.200 -0.445 0.000 2.238 735 E HA 0.549 4.902 4.350 0.004 0.000 0.267 735 E C -1.393 175.201 176.600 -0.010 0.000 0.887 735 E CA -0.861 55.393 56.400 -0.244 0.000 0.769 735 E CB 3.088 32.607 29.700 -0.302 0.000 1.187 735 E HN 0.304 nan 8.360 nan 0.000 0.416 736 L N 2.934 124.134 121.223 -0.039 0.000 2.341 736 L HA 0.442 4.785 4.340 0.004 0.000 0.278 736 L C -1.110 175.553 176.870 -0.345 0.000 1.005 736 L CA -0.879 53.770 54.840 -0.317 0.000 0.818 736 L CB 1.751 43.588 42.059 -0.370 0.000 1.259 736 L HN 0.422 nan 8.230 nan 0.000 0.418 737 V N 3.334 122.990 119.914 -0.430 0.000 2.459 737 V HA 0.746 4.868 4.120 0.004 0.000 0.295 737 V C -0.628 175.295 176.094 -0.286 0.000 1.029 737 V CA -0.662 61.397 62.300 -0.402 0.000 0.874 737 V CB 1.545 32.940 31.823 -0.715 0.000 0.985 737 V HN 0.482 nan 8.190 nan 0.000 0.438 738 V N 4.540 124.359 119.914 -0.160 0.000 2.357 738 V HA 0.865 4.988 4.120 0.004 0.000 0.284 738 V C 0.502 176.603 176.094 0.011 0.000 1.018 738 V CA 0.208 62.418 62.300 -0.151 0.000 0.841 738 V CB 1.054 32.770 31.823 -0.179 0.000 0.991 738 V HN 1.365 nan 8.190 nan 0.000 0.437 739 A N 4.106 126.945 122.820 0.033 0.000 2.386 739 A HA 0.931 5.254 4.320 0.004 0.000 0.311 739 A C -0.016 177.570 177.584 0.003 0.000 1.068 739 A CA -0.421 51.649 52.037 0.054 0.000 0.743 739 A CB 1.587 20.618 19.000 0.052 0.000 1.258 739 A HN 1.228 nan 8.150 nan 0.000 0.429 740 A N 0.885 123.696 122.820 -0.016 0.000 2.401 740 A HA 0.694 5.016 4.320 0.004 0.000 0.259 740 A C 0.421 177.990 177.584 -0.025 0.000 1.103 740 A CA 0.506 52.525 52.037 -0.031 0.000 0.789 740 A CB 0.056 19.045 19.000 -0.018 0.000 1.035 740 A HN 2.384 nan 8.150 nan 0.000 0.491 741 A N 2.483 125.293 122.820 -0.017 0.000 2.566 741 A HA 0.858 5.181 4.320 0.004 0.000 0.292 741 A C -0.515 177.060 177.584 -0.016 0.000 1.112 741 A CA -0.618 51.406 52.037 -0.022 0.000 0.707 741 A CB 1.393 20.397 19.000 0.007 0.000 1.302 741 A HN 1.131 nan 8.150 nan 0.000 0.409 742 K N -0.523 119.863 120.400 -0.023 0.000 2.533 742 K HA 0.790 5.113 4.320 0.004 0.000 0.272 742 K C -0.949 175.640 176.600 -0.019 0.000 0.985 742 K CA -0.576 55.700 56.287 -0.018 0.000 0.876 742 K CB 1.958 34.449 32.500 -0.016 0.000 1.452 742 K HN 0.559 nan 8.250 nan 0.000 0.439 743 S N 0.503 116.192 115.700 -0.018 0.000 2.482 743 S HA 0.424 4.897 4.470 0.004 0.000 0.303 743 S C -2.066 172.533 174.600 -0.001 0.000 1.091 743 S CA -1.895 56.300 58.200 -0.009 0.000 1.057 743 S CB 1.257 64.441 63.200 -0.027 0.000 1.031 743 S HN 0.550 nan 8.310 nan 0.000 0.485 744 P HA -0.076 nan 4.420 nan 0.000 0.222 744 P C 1.448 178.752 177.300 0.008 0.000 1.147 744 P CA 0.848 63.953 63.100 0.008 0.000 0.790 744 P CB -0.219 31.490 31.700 0.016 0.000 0.780 745 V N -3.463 116.458 119.914 0.012 0.000 2.970 745 V HA -0.106 4.016 4.120 0.004 0.000 0.260 745 V C 0.999 177.096 176.094 0.005 0.000 1.100 745 V CA 0.739 63.046 62.300 0.010 0.000 1.122 745 V CB -1.522 30.311 31.823 0.015 0.000 0.721 745 V HN 0.087 nan 8.190 nan 0.000 0.483 746 Q N 1.435 121.236 119.800 0.001 0.000 2.395 746 Q HA 0.157 4.499 4.340 0.004 0.000 0.271 746 Q C 1.392 177.394 176.000 0.004 0.000 1.026 746 Q CA 0.840 56.646 55.803 0.004 0.000 0.900 746 Q CB 1.069 29.808 28.738 0.003 0.000 1.266 746 Q HN 0.728 nan 8.270 nan 0.000 0.430 747 T N -2.766 111.794 114.554 0.010 0.000 3.069 747 T HA 0.068 4.420 4.350 0.004 0.000 0.252 747 T C 0.647 175.349 174.700 0.003 0.000 1.053 747 T CA 0.234 62.337 62.100 0.006 0.000 0.964 747 T CB 0.197 69.070 68.868 0.010 0.000 1.005 747 T HN 0.648 nan 8.240 nan 0.000 0.532 748 T N -0.695 113.866 114.554 0.012 0.000 2.940 748 T HA 0.462 4.815 4.350 0.004 0.000 0.288 748 T C 0.893 175.548 174.700 -0.075 0.000 1.045 748 T CA -0.850 61.246 62.100 -0.007 0.000 1.018 748 T CB 2.191 71.126 68.868 0.112 0.000 1.151 748 T HN 0.191 nan 8.240 nan 0.000 0.529 749 K N -0.662 119.596 120.400 -0.237 0.000 2.432 749 K HA 0.025 4.347 4.320 0.004 0.000 0.196 749 K C -0.529 175.902 176.600 -0.281 0.000 1.038 749 K CA 0.211 56.315 56.287 -0.305 0.000 0.986 749 K CB -0.399 31.847 32.500 -0.423 0.000 0.782 749 K HN 0.576 nan 8.250 nan 0.000 0.485 750 Y N 2.741 123.036 120.300 -0.009 0.000 2.335 750 Y HA 0.170 4.723 4.550 0.004 0.000 0.331 750 Y C 0.235 176.137 175.900 0.003 0.000 1.094 750 Y CA -0.777 57.320 58.100 -0.006 0.000 1.253 750 Y CB 0.728 39.134 38.460 -0.090 0.000 1.203 750 Y HN 0.026 nan 8.280 nan 0.000 0.508 751 E N 2.548 122.866 120.200 0.197 0.000 2.374 751 E HA 0.400 4.753 4.350 0.004 0.000 0.260 751 E C -0.709 175.930 176.600 0.065 0.000 1.101 751 E CA -0.272 56.187 56.400 0.099 0.000 0.907 751 E CB 0.584 30.337 29.700 0.088 0.000 1.014 751 E HN 0.461 nan 8.360 nan 0.000 0.427 752 L N 1.331 122.564 121.223 0.017 0.000 2.335 752 L HA 0.568 4.911 4.340 0.004 0.000 0.268 752 L C -0.224 176.621 176.870 -0.043 0.000 1.016 752 L CA -1.054 53.777 54.840 -0.015 0.000 0.805 752 L CB 0.730 42.777 42.059 -0.019 0.000 1.311 752 L HN 0.361 nan 8.230 nan 0.000 0.456 753 I N 0.586 121.118 120.570 -0.063 0.000 2.355 753 I HA 0.235 4.408 4.170 0.004 0.000 0.288 753 I C -1.067 175.044 176.117 -0.011 0.000 0.999 753 I CA -0.406 60.833 61.300 -0.102 0.000 1.163 753 I CB 1.211 39.091 38.000 -0.201 0.000 1.316 753 I HN 0.363 nan 8.210 nan 0.000 0.454 754 Y N 7.603 127.833 120.300 -0.116 0.000 2.326 754 Y HA 0.615 5.168 4.550 0.005 0.000 0.337 754 Y C -1.017 174.813 175.900 -0.116 0.000 1.023 754 Y CA -0.612 57.448 58.100 -0.067 0.000 1.143 754 Y CB 0.836 39.269 38.460 -0.045 0.000 1.183 754 Y HN 0.399 nan 8.280 nan 0.000 0.485 755 L N 7.221 128.224 121.223 -0.367 0.000 2.294 755 L HA 0.561 4.904 4.340 0.004 0.000 0.283 755 L C 0.417 176.991 176.870 -0.493 0.000 1.015 755 L CA -0.783 53.813 54.840 -0.408 0.000 0.831 755 L CB 1.334 43.207 42.059 -0.309 0.000 1.217 755 L HN 0.880 nan 8.230 nan 0.000 0.420 756 G N 2.438 110.988 108.800 -0.417 0.000 2.343 756 G HA2 0.657 4.620 3.960 0.004 0.000 0.319 756 G HA3 0.657 4.620 3.960 0.004 0.000 0.319 756 G C -1.161 173.506 174.900 -0.389 0.000 1.126 756 G CA -0.214 44.738 45.100 -0.247 0.000 0.889 756 G HN 0.240 nan 8.290 nan 0.000 0.457 757 F N 0.414 120.117 119.950 -0.412 0.000 2.508 757 F HA 0.609 5.138 4.527 0.004 0.000 0.325 757 F C 0.514 176.102 175.800 -0.354 0.000 1.090 757 F CA -0.536 57.181 58.000 -0.473 0.000 0.945 757 F CB 3.082 41.438 39.000 -1.074 0.000 1.156 757 F HN 0.259 nan 8.300 nan 0.000 0.463 758 T N 4.465 118.998 114.554 -0.035 0.000 2.949 758 T HA 0.576 4.928 4.350 0.004 0.000 0.300 758 T C -0.803 173.841 174.700 -0.093 0.000 0.988 758 T CA -0.578 61.492 62.100 -0.051 0.000 0.993 758 T CB 0.766 69.599 68.868 -0.058 0.000 0.984 758 T HN 0.303 nan 8.240 nan 0.000 0.442 759 L N 2.960 124.116 121.223 -0.112 0.000 2.317 759 L HA 0.659 5.002 4.340 0.004 0.000 0.281 759 L C 0.064 176.832 176.870 -0.170 0.000 1.024 759 L CA -1.004 53.725 54.840 -0.184 0.000 0.810 759 L CB 1.640 43.545 42.059 -0.256 0.000 1.240 759 L HN 0.329 nan 8.230 nan 0.000 0.427 760 K N 2.026 122.327 120.400 -0.164 0.000 2.259 760 K HA 0.555 4.877 4.320 0.004 0.000 0.249 760 K C -1.052 175.477 176.600 -0.119 0.000 0.942 760 K CA -0.680 55.534 56.287 -0.123 0.000 0.816 760 K CB 2.294 34.737 32.500 -0.096 0.000 1.155 760 K HN 0.497 nan 8.250 nan 0.000 0.428 761 Q N 1.083 120.822 119.800 -0.101 0.000 2.301 761 Q HA 0.330 4.673 4.340 0.004 0.000 0.267 761 Q C -0.650 175.315 176.000 -0.059 0.000 1.035 761 Q CA -1.217 54.535 55.803 -0.086 0.000 0.856 761 Q CB 1.404 30.083 28.738 -0.099 0.000 1.337 761 Q HN 0.438 nan 8.270 nan 0.000 0.450 762 N N 0.516 119.189 118.700 -0.046 0.000 2.416 762 N HA -0.060 4.683 4.740 0.004 0.000 0.246 762 N C 0.844 176.336 175.510 -0.030 0.000 1.260 762 N CA 0.355 53.386 53.050 -0.032 0.000 0.897 762 N CB 0.794 39.266 38.487 -0.024 0.000 1.110 762 N HN 0.699 nan 8.380 nan 0.000 0.439 763 S N -0.620 115.067 115.700 -0.022 0.000 2.469 763 S HA -0.142 4.330 4.470 0.004 0.000 0.238 763 S C 1.487 176.077 174.600 -0.017 0.000 0.998 763 S CA 1.026 59.215 58.200 -0.018 0.000 0.957 763 S CB -0.282 62.911 63.200 -0.012 0.000 0.764 763 S HN 0.610 nan 8.310 nan 0.000 0.514 764 S N 0.709 116.400 115.700 -0.016 0.000 2.593 764 S HA 0.377 4.850 4.470 0.004 0.000 0.217 764 S C 1.031 175.621 174.600 -0.016 0.000 0.966 764 S CA -0.182 58.011 58.200 -0.013 0.000 0.914 764 S CB -0.577 62.617 63.200 -0.010 0.000 0.776 764 S HN 0.625 nan 8.310 nan 0.000 0.523 765 G N 2.015 110.801 108.800 -0.023 0.000 2.594 765 G HA2 0.395 4.358 3.960 0.004 0.000 0.243 765 G HA3 0.395 4.358 3.960 0.004 0.000 0.243 765 G C 0.115 175.000 174.900 -0.025 0.000 1.229 765 G CA 0.065 45.149 45.100 -0.027 0.000 0.843 765 G HN 0.451 nan 8.290 nan 0.000 0.578 766 T N -0.895 113.649 114.554 -0.018 0.000 2.882 766 T HA 0.193 4.546 4.350 0.004 0.000 0.287 766 T C 0.555 175.236 174.700 -0.031 0.000 1.014 766 T CA -0.749 61.341 62.100 -0.016 0.000 1.049 766 T CB 1.060 69.925 68.868 -0.005 0.000 1.001 766 T HN 0.470 nan 8.240 nan 0.000 0.525 767 N N 2.074 120.753 118.700 -0.035 0.000 2.416 767 N HA 0.062 4.805 4.740 0.004 0.000 0.265 767 N C 0.344 175.811 175.510 -0.071 0.000 1.195 767 N CA -0.794 52.215 53.050 -0.069 0.000 0.943 767 N CB -0.336 38.137 38.487 -0.024 0.000 1.115 767 N HN 0.696 nan 8.380 nan 0.000 0.481 768 F N 3.810 123.529 119.950 -0.385 0.000 2.202 768 F HA -0.079 4.450 4.527 0.004 0.000 0.301 768 F C 0.862 176.560 175.800 -0.169 0.000 1.082 768 F CA 1.283 59.056 58.000 -0.378 0.000 1.313 768 F CB 0.008 38.630 39.000 -0.630 0.000 1.024 768 F HN 0.499 nan 8.300 nan 0.000 0.495 769 F N -0.433 119.566 119.950 0.082 0.000 2.765 769 F HA 0.127 4.657 4.527 0.004 0.000 0.302 769 F C 0.954 176.755 175.800 0.002 0.000 1.111 769 F CA -0.763 57.267 58.000 0.049 0.000 1.359 769 F CB -1.332 37.746 39.000 0.131 0.000 1.097 769 F HN -0.207 nan 8.300 nan 0.000 0.577 770 D N 2.760 123.223 120.400 0.105 0.000 2.450 770 D HA -0.009 4.633 4.640 0.004 0.000 0.247 770 D C -1.640 174.676 176.300 0.026 0.000 1.162 770 D CA -1.143 52.891 54.000 0.056 0.000 0.879 770 D CB 1.707 42.517 40.800 0.017 0.000 1.163 770 D HN 0.022 nan 8.370 nan 0.000 0.472 771 P HA -0.056 nan 4.420 nan 0.000 0.220 771 P C 0.202 177.498 177.300 -0.007 0.000 1.148 771 P CA 1.095 64.201 63.100 0.009 0.000 0.803 771 P CB 0.189 31.895 31.700 0.011 0.000 0.782 772 N N -0.824 117.872 118.700 -0.006 0.000 2.336 772 N HA 0.195 4.937 4.740 0.004 0.000 0.189 772 N C 0.421 175.919 175.510 -0.021 0.000 1.113 772 N CA -0.329 52.714 53.050 -0.012 0.000 0.858 772 N CB -0.009 38.473 38.487 -0.007 0.000 0.970 772 N HN 0.054 nan 8.380 nan 0.000 0.471 773 A N 0.969 123.771 122.820 -0.031 0.000 2.483 773 A HA 0.171 4.494 4.320 0.004 0.000 0.238 773 A C 0.658 178.209 177.584 -0.055 0.000 1.070 773 A CA -0.193 51.816 52.037 -0.047 0.000 0.770 773 A CB 0.301 19.256 19.000 -0.074 0.000 1.008 773 A HN 0.205 nan 8.150 nan 0.000 0.497 774 S N 1.993 117.666 115.700 -0.045 0.000 2.546 774 S HA 0.045 4.517 4.470 0.004 0.000 0.290 774 S C 1.404 175.971 174.600 -0.055 0.000 1.290 774 S CA 0.162 58.337 58.200 -0.042 0.000 1.069 774 S CB 0.137 63.319 63.200 -0.031 0.000 0.846 774 S HN 0.754 nan 8.310 nan 0.000 0.495 775 S N 3.480 119.156 115.700 -0.041 0.000 2.440 775 S HA -0.113 4.360 4.470 0.004 0.000 0.240 775 S C 0.997 175.610 174.600 0.023 0.000 1.014 775 S CA 1.402 59.596 58.200 -0.011 0.000 0.980 775 S CB -0.261 62.940 63.200 0.002 0.000 0.775 775 S HN 0.791 nan 8.310 nan 0.000 0.499 776 D N 0.545 120.926 120.400 -0.031 0.000 2.350 776 D HA 0.173 4.816 4.640 0.004 0.000 0.213 776 D C 0.268 176.571 176.300 0.004 0.000 1.031 776 D CA 0.002 53.965 54.000 -0.063 0.000 0.861 776 D CB -0.053 40.694 40.800 -0.089 0.000 0.926 776 D HN 0.343 nan 8.370 nan 0.000 0.520 777 L N 1.647 122.888 121.223 0.031 0.000 2.578 777 L HA -0.002 4.340 4.340 0.004 0.000 0.279 777 L C 0.766 177.790 176.870 0.256 0.000 1.227 777 L CA 0.383 55.293 54.840 0.117 0.000 0.900 777 L CB 0.122 42.247 42.059 0.110 0.000 1.144 777 L HN -0.031 nan 8.230 nan 0.000 0.496 778 S N 2.514 118.353 115.700 0.231 0.000 2.588 778 S HA 0.806 5.279 4.470 0.004 0.000 0.275 778 S C -0.809 173.837 174.600 0.077 0.000 1.130 778 S CA -0.957 57.334 58.200 0.152 0.000 0.855 778 S CB 2.092 65.330 63.200 0.063 0.000 1.116 778 S HN 0.405 nan 8.310 nan 0.000 0.472 779 F N 0.162 120.087 119.950 -0.041 0.000 2.579 779 F HA 0.946 5.476 4.527 0.005 0.000 0.324 779 F C -1.249 174.550 175.800 -0.001 0.000 1.058 779 F CA -1.507 56.436 58.000 -0.095 0.000 0.944 779 F CB 1.341 40.181 39.000 -0.267 0.000 1.245 779 F HN 0.675 nan 8.300 nan 0.000 0.477 780 L N 2.511 123.906 121.223 0.287 0.000 2.562 780 L HA 0.581 4.924 4.340 0.004 0.000 0.266 780 L C -0.504 176.531 176.870 0.275 0.000 0.949 780 L CA -0.116 54.855 54.840 0.219 0.000 0.879 780 L CB 1.827 43.955 42.059 0.115 0.000 1.278 780 L HN 1.077 nan 8.230 nan 0.000 0.404 781 T N 2.780 117.506 114.554 0.288 0.000 2.902 781 T HA 0.748 5.100 4.350 0.004 0.000 0.280 781 T C -2.488 172.306 174.700 0.158 0.000 0.992 781 T CA -1.612 60.639 62.100 0.252 0.000 1.015 781 T CB 1.323 70.296 68.868 0.176 0.000 1.044 781 T HN 0.568 nan 8.240 nan 0.000 0.520 782 P HA 0.362 nan 4.420 nan 0.000 0.279 782 P C -2.870 174.470 177.300 0.067 0.000 1.282 782 P CA -1.967 61.191 63.100 0.097 0.000 0.788 782 P CB -0.906 30.860 31.700 0.109 0.000 1.139 783 P HA 0.259 nan 4.420 nan 0.000 0.276 783 P C -0.404 176.938 177.300 0.070 0.000 1.264 783 P CA 0.411 63.574 63.100 0.106 0.000 0.769 783 P CB -0.230 31.541 31.700 0.118 0.000 0.840 784 I N 6.907 127.507 120.570 0.049 0.000 2.325 784 I HA 0.263 4.436 4.170 0.004 0.000 0.291 784 I C -1.820 174.398 176.117 0.168 0.000 1.019 784 I CA -2.351 58.953 61.300 0.006 0.000 1.302 784 I CB 1.044 38.908 38.000 -0.226 0.000 1.401 784 I HN 0.171 nan 8.210 nan 0.000 0.485 785 P HA 0.330 nan 4.420 nan 0.000 0.284 785 P C -1.160 176.299 177.300 0.265 0.000 1.253 785 P CA -0.140 63.040 63.100 0.133 0.000 0.800 785 P CB 0.895 32.641 31.700 0.076 0.000 0.961 786 F N -1.482 118.514 119.950 0.076 0.000 2.645 786 F HA 0.775 5.305 4.527 0.005 0.000 0.310 786 F C -1.128 174.753 175.800 0.135 0.000 1.102 786 F CA -0.947 57.113 58.000 0.101 0.000 0.952 786 F CB 1.054 40.113 39.000 0.098 0.000 1.326 786 F HN 0.089 nan 8.300 nan 0.000 0.456 787 T N 1.607 116.327 114.554 0.277 0.000 2.893 787 T HA 0.680 5.033 4.350 0.004 0.000 0.293 787 T C -1.695 173.198 174.700 0.322 0.000 1.027 787 T CA -0.689 61.498 62.100 0.144 0.000 0.988 787 T CB 1.727 70.637 68.868 0.069 0.000 1.043 787 T HN 0.837 nan 8.240 nan 0.000 0.461 788 Y N 0.321 120.699 120.300 0.130 0.000 2.670 788 Y HA 0.804 5.356 4.550 0.005 0.000 0.334 788 Y C -1.778 174.183 175.900 0.101 0.000 1.185 788 Y CA -1.835 56.346 58.100 0.134 0.000 1.053 788 Y CB 0.613 39.179 38.460 0.178 0.000 1.298 788 Y HN 0.498 nan 8.280 nan 0.000 0.459 789 L N 2.624 123.985 121.223 0.229 0.000 2.290 789 L HA 0.757 5.099 4.340 0.004 0.000 0.284 789 L C 0.387 177.380 176.870 0.205 0.000 1.078 789 L CA 0.543 55.470 54.840 0.146 0.000 0.815 789 L CB 0.564 42.726 42.059 0.172 0.000 1.162 789 L HN 0.997 nan 8.230 nan 0.000 0.435 790 G N 2.878 111.726 108.800 0.080 0.000 2.702 790 G HA2 0.228 4.190 3.960 0.004 0.000 0.254 790 G HA3 0.228 4.190 3.960 0.004 0.000 0.254 790 G C -1.159 173.779 174.900 0.064 0.000 1.380 790 G CA -0.510 44.670 45.100 0.134 0.000 1.042 790 G HN 0.411 nan 8.290 nan 0.000 0.557 791 Y N 0.273 120.512 120.300 -0.102 0.000 2.411 791 Y HA 0.416 4.968 4.550 0.004 0.000 0.333 791 Y C 0.221 176.056 175.900 -0.108 0.000 1.186 791 Y CA 0.266 58.258 58.100 -0.181 0.000 1.381 791 Y CB 0.571 38.962 38.460 -0.116 0.000 1.273 791 Y HN 0.514 nan 8.280 nan 0.000 0.546 792 Y N -0.894 119.464 120.300 0.095 0.000 2.644 792 Y HA 0.698 5.251 4.550 0.004 0.000 0.338 792 Y C -0.844 175.101 175.900 0.076 0.000 1.119 792 Y CA -1.915 56.220 58.100 0.058 0.000 1.060 792 Y CB 0.580 39.053 38.460 0.022 0.000 1.294 792 Y HN 0.358 nan 8.280 nan 0.000 0.472 793 Q N 0.000 120.017 119.800 0.361 0.000 2.315 793 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 793 Q CA 0.000 55.961 55.803 0.264 0.000 1.022 793 Q CB 0.000 28.819 28.738 0.135 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481