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_F 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 0.000 177.294 177.300 -0.011 0.000 1.155 583 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 583 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 584 E N -0.562 119.639 120.200 0.003 0.000 2.028 584 E HA 0.081 4.436 4.350 0.009 0.000 0.190 584 E C 0.154 176.766 176.600 0.020 0.000 0.984 584 E CA 1.117 57.523 56.400 0.010 0.000 0.800 584 E CB 0.216 29.926 29.700 0.017 0.000 0.758 584 E HN 0.207 nan 8.360 nan 0.000 0.448 585 V N 0.675 120.617 119.914 0.047 0.000 2.531 585 V HA 0.538 4.663 4.120 0.009 0.000 0.301 585 V C -0.581 175.591 176.094 0.130 0.000 1.034 585 V CA -0.654 61.694 62.300 0.080 0.000 0.865 585 V CB 1.527 33.408 31.823 0.096 0.000 0.995 585 V HN 0.165 nan 8.190 nan 0.000 0.424 586 A N 3.313 126.228 122.820 0.159 0.000 2.374 586 A HA 0.987 5.312 4.320 0.009 0.000 0.317 586 A C -0.058 177.815 177.584 0.481 0.000 1.094 586 A CA -0.390 51.822 52.037 0.291 0.000 0.765 586 A CB 1.947 21.080 19.000 0.221 0.000 1.268 586 A HN 0.950 nan 8.150 nan 0.000 0.438 587 T N -1.467 113.368 114.554 0.468 0.000 2.924 587 T HA 0.697 5.053 4.350 0.009 0.000 0.291 587 T C -1.078 173.655 174.700 0.054 0.000 1.045 587 T CA -0.556 61.719 62.100 0.291 0.000 1.015 587 T CB 1.429 70.419 68.868 0.204 0.000 1.103 587 T HN 1.128 nan 8.240 nan 0.000 0.496 588 Y N 1.931 121.970 120.300 -0.436 0.000 2.470 588 Y HA 0.595 5.150 4.550 0.008 0.000 0.341 588 Y C -1.144 174.526 175.900 -0.383 0.000 1.021 588 Y CA -0.756 56.940 58.100 -0.673 0.000 1.025 588 Y CB 1.627 39.181 38.460 -1.510 0.000 1.266 588 Y HN 1.228 nan 8.280 nan 0.000 0.448 589 H N 3.370 121.999 119.070 -0.734 0.000 2.974 589 H HA 0.770 5.331 4.556 0.009 0.000 0.366 589 H C -1.279 173.605 175.328 -0.740 0.000 1.155 589 H CA -1.126 54.553 56.048 -0.615 0.000 1.186 589 H CB 1.037 30.580 29.762 -0.364 0.000 1.799 589 H HN 0.878 nan 8.280 nan 0.000 0.541 590 C N 1.283 120.242 119.300 -0.567 0.000 3.080 590 C HA 1.047 5.513 4.460 0.009 0.000 0.307 590 C C 0.825 175.718 174.990 -0.162 0.000 1.311 590 C CA 0.008 58.753 59.018 -0.454 0.000 1.533 590 C CB 0.814 28.090 27.740 -0.773 0.000 1.970 590 C HN 1.800 nan 8.230 nan 0.000 0.467 591 G N 1.126 110.071 108.800 0.242 0.000 2.685 591 G HA2 0.244 4.209 3.960 0.009 0.000 0.387 591 G HA3 0.244 4.209 3.960 0.009 0.000 0.387 591 G C -1.449 173.711 174.900 0.435 0.000 1.324 591 G CA 0.178 45.585 45.100 0.512 0.000 0.878 591 G HN 1.373 nan 8.290 nan 0.000 0.527 592 D N 0.248 120.858 120.400 0.350 0.000 2.392 592 D HA 0.426 5.071 4.640 0.009 0.000 0.228 592 D C 1.615 177.960 176.300 0.075 0.000 1.074 592 D CA -0.143 53.963 54.000 0.177 0.000 0.838 592 D CB 0.540 41.381 40.800 0.070 0.000 1.067 592 D HN 0.488 nan 8.370 nan 0.000 0.511 593 N N 4.025 122.617 118.700 -0.179 0.000 2.520 593 N HA -0.126 4.619 4.740 0.009 0.000 0.185 593 N C 1.169 176.513 175.510 -0.276 0.000 1.068 593 N CA 0.687 53.382 53.050 -0.591 0.000 0.911 593 N CB -0.271 37.533 38.487 -1.137 0.000 0.961 593 N HN 0.516 nan 8.380 nan 0.000 0.446 594 L N -0.078 121.055 121.223 -0.150 0.000 2.592 594 L HA 0.281 4.627 4.340 0.009 0.000 0.227 594 L C 0.427 177.255 176.870 -0.070 0.000 1.127 594 L CA -0.121 54.661 54.840 -0.096 0.000 0.884 594 L CB -0.297 41.721 42.059 -0.068 0.000 1.065 594 L HN 0.000 nan 8.230 nan 0.000 0.457 595 L N 0.436 121.615 121.223 -0.073 0.000 3.660 595 L HA -0.315 4.030 4.340 0.009 0.000 0.440 595 L C 0.867 177.623 176.870 -0.190 0.000 1.262 595 L CA 0.386 55.160 54.840 -0.111 0.000 0.837 595 L CB -1.403 40.620 42.059 -0.059 0.000 1.689 595 L HN 0.418 nan 8.230 nan 0.000 0.890 596 E N -1.370 118.734 120.200 -0.159 0.000 2.514 596 E HA 0.132 4.488 4.350 0.009 0.000 0.215 596 E C 0.288 176.831 176.600 -0.095 0.000 0.946 596 E CA 0.078 56.428 56.400 -0.084 0.000 1.038 596 E CB 0.663 30.366 29.700 0.006 0.000 1.069 596 E HN 0.408 nan 8.360 nan 0.000 0.503 597 S N 0.962 116.558 115.700 -0.174 0.000 2.423 597 S HA 0.251 4.726 4.470 0.009 0.000 0.317 597 S C -0.747 173.739 174.600 -0.190 0.000 1.065 597 S CA -0.503 57.657 58.200 -0.067 0.000 1.111 597 S CB 0.103 63.302 63.200 -0.001 0.000 0.968 597 S HN 0.164 nan 8.310 nan 0.000 0.474 598 Y N 2.382 122.711 120.300 0.047 0.000 2.830 598 Y HA 0.163 4.719 4.550 0.009 0.000 0.371 598 Y C 0.786 176.680 175.900 -0.010 0.000 1.246 598 Y CA -0.957 57.151 58.100 0.014 0.000 1.890 598 Y CB -0.641 37.833 38.460 0.024 0.000 1.995 598 Y HN 0.641 nan 8.280 nan 0.000 0.430 599 D N -1.950 118.478 120.400 0.047 0.000 2.431 599 D HA 0.102 4.747 4.640 0.009 0.000 0.213 599 D C -0.051 176.239 176.300 -0.017 0.000 1.130 599 D CA 0.189 54.212 54.000 0.037 0.000 0.834 599 D CB 0.385 41.213 40.800 0.047 0.000 0.985 599 D HN 0.032 nan 8.370 nan 0.000 0.504 600 I N 1.378 121.896 120.570 -0.088 0.000 2.342 600 I HA 0.287 4.462 4.170 0.009 0.000 0.291 600 I C -0.297 175.759 176.117 -0.102 0.000 1.010 600 I CA -1.225 59.945 61.300 -0.217 0.000 1.308 600 I CB 0.190 37.930 38.000 -0.434 0.000 1.400 600 I HN -0.056 nan 8.210 nan 0.000 0.488 601 F N 6.133 125.973 119.950 -0.184 0.000 2.445 601 F HA 0.534 5.066 4.527 0.009 0.000 0.359 601 F C 0.385 176.163 175.800 -0.037 0.000 1.101 601 F CA -0.372 57.570 58.000 -0.096 0.000 1.177 601 F CB 0.748 39.744 39.000 -0.006 0.000 1.110 601 F HN 0.560 nan 8.300 nan 0.000 0.522 602 A N 4.641 127.127 122.820 -0.557 0.000 2.317 602 A HA 0.594 4.919 4.320 0.009 0.000 0.327 602 A C -0.534 176.586 177.584 -0.773 0.000 1.178 602 A CA -0.574 51.239 52.037 -0.373 0.000 0.817 602 A CB 1.152 19.986 19.000 -0.277 0.000 1.189 602 A HN 0.679 nan 8.150 nan 0.000 0.489 603 S N 0.898 116.221 115.700 -0.628 0.000 2.578 603 S HA 0.741 5.217 4.470 0.009 0.000 0.283 603 S C -0.737 173.644 174.600 -0.366 0.000 1.195 603 S CA -0.346 57.401 58.200 -0.756 0.000 1.050 603 S CB 0.257 62.588 63.200 -1.448 0.000 1.012 603 S HN 0.543 nan 8.310 nan 0.000 0.511 604 L N 4.401 125.355 121.223 -0.448 0.000 2.309 604 L HA 0.672 5.018 4.340 0.009 0.000 0.261 604 L C -2.149 174.290 176.870 -0.719 0.000 1.021 604 L CA -1.987 52.501 54.840 -0.586 0.000 0.823 604 L CB 2.012 43.771 42.059 -0.500 0.000 1.366 604 L HN 0.472 nan 8.230 nan 0.000 0.423 605 P HA 0.110 nan 4.420 nan 0.000 0.271 605 P C -0.741 176.418 177.300 -0.236 0.000 1.233 605 P CA 0.041 62.849 63.100 -0.487 0.000 0.789 605 P CB 0.267 31.766 31.700 -0.335 0.000 0.951 606 N N -0.970 117.670 118.700 -0.099 0.000 2.740 606 N HA -0.147 4.598 4.740 0.009 0.000 0.248 606 N C -0.543 174.910 175.510 -0.095 0.000 1.062 606 N CA 1.461 54.464 53.050 -0.078 0.000 0.704 606 N CB -2.790 35.642 38.487 -0.092 0.000 0.968 606 N HN 0.623 nan 8.380 nan 0.000 0.547 607 T N -1.831 112.674 114.554 -0.083 0.000 3.970 607 T HA -0.251 4.104 4.350 0.009 0.000 0.361 607 T C 0.050 174.667 174.700 -0.138 0.000 0.758 607 T CA 1.382 63.431 62.100 -0.085 0.000 1.940 607 T CB -1.696 67.140 68.868 -0.053 0.000 1.821 607 T HN 0.679 nan 8.240 nan 0.000 0.818 608 N N -0.212 118.358 118.700 -0.217 0.000 2.381 608 N HA 0.791 5.537 4.740 0.009 0.000 0.294 608 N C -0.500 174.777 175.510 -0.388 0.000 1.216 608 N CA -0.653 52.229 53.050 -0.280 0.000 0.803 608 N CB 1.761 40.055 38.487 -0.322 0.000 1.372 608 N HN 0.447 nan 8.380 nan 0.000 0.500 609 A N 0.180 122.720 122.820 -0.467 0.000 2.515 609 A HA 0.920 5.245 4.320 0.009 0.000 0.296 609 A C -1.599 175.482 177.584 -0.838 0.000 1.094 609 A CA -0.518 51.072 52.037 -0.745 0.000 0.718 609 A CB 1.578 20.167 19.000 -0.685 0.000 1.307 609 A HN 0.683 nan 8.150 nan 0.000 0.408 610 A N 0.949 123.140 122.820 -1.047 0.000 2.587 610 A HA 0.772 5.097 4.320 0.009 0.000 0.293 610 A C -1.170 175.982 177.584 -0.720 0.000 1.087 610 A CA -0.722 50.748 52.037 -0.945 0.000 0.692 610 A CB 1.307 19.365 19.000 -1.569 0.000 1.291 610 A HN 0.583 nan 8.150 nan 0.000 0.407 611 K N 0.641 120.781 120.400 -0.433 0.000 2.130 611 K HA 0.645 4.971 4.320 0.009 0.000 0.268 611 K C -0.344 176.189 176.600 -0.111 0.000 0.983 611 K CA -0.324 55.829 56.287 -0.223 0.000 0.893 611 K CB 1.748 34.194 32.500 -0.091 0.000 1.066 611 K HN 1.078 nan 8.250 nan 0.000 0.450 612 V N -2.286 117.599 119.914 -0.049 0.000 3.160 612 V HA 0.854 4.979 4.120 0.009 0.000 0.310 612 V C -0.876 175.186 176.094 -0.054 0.000 1.181 612 V CA -1.280 61.037 62.300 0.029 0.000 1.047 612 V CB 1.822 33.602 31.823 -0.073 0.000 1.068 612 V HN 0.752 nan 8.190 nan 0.000 0.441 613 A N 1.058 123.745 122.820 -0.222 0.000 2.305 613 A HA 1.029 5.355 4.320 0.009 0.000 0.322 613 A C 0.062 177.598 177.584 -0.081 0.000 1.187 613 A CA -0.013 51.822 52.037 -0.337 0.000 0.825 613 A CB 0.888 19.435 19.000 -0.755 0.000 1.164 613 A HN 2.483 nan 8.150 nan 0.000 0.498 614 A N 1.141 123.997 122.820 0.060 0.000 2.572 614 A HA 0.736 5.062 4.320 0.009 0.000 0.295 614 A C -1.709 176.138 177.584 0.438 0.000 1.072 614 A CA -0.401 51.784 52.037 0.247 0.000 0.691 614 A CB 1.199 20.368 19.000 0.282 0.000 1.291 614 A HN 1.541 nan 8.150 nan 0.000 0.404 615 Y N 0.232 120.696 120.300 0.273 0.000 2.433 615 Y HA 0.562 5.117 4.550 0.007 0.000 0.337 615 Y C -0.857 175.161 175.900 0.197 0.000 1.026 615 Y CA -0.914 57.314 58.100 0.212 0.000 1.037 615 Y CB 1.816 40.340 38.460 0.106 0.000 1.245 615 Y HN 1.078 nan 8.280 nan 0.000 0.443 616 C N 7.926 126.912 119.300 -0.523 0.000 2.441 616 C HA 0.808 5.274 4.460 0.009 0.000 0.318 616 C C -1.099 173.540 174.990 -0.584 0.000 1.222 616 C CA -0.510 58.304 59.018 -0.339 0.000 1.474 616 C CB 0.550 28.183 27.740 -0.179 0.000 2.125 616 C HN 1.034 nan 8.230 nan 0.000 0.479 617 R N 5.245 125.561 120.500 -0.307 0.000 2.561 617 R HA 0.804 5.149 4.340 0.009 0.000 0.297 617 R C -1.737 174.505 176.300 -0.097 0.000 0.969 617 R CA -0.552 55.437 56.100 -0.185 0.000 0.879 617 R CB 1.082 31.339 30.300 -0.072 0.000 1.178 617 R HN 0.831 nan 8.270 nan 0.000 0.445 618 L N 3.000 124.186 121.223 -0.061 0.000 2.365 618 L HA 0.781 5.126 4.340 0.009 0.000 0.273 618 L C -0.695 176.222 176.870 0.077 0.000 1.000 618 L CA -1.044 53.779 54.840 -0.029 0.000 0.819 618 L CB 2.192 44.241 42.059 -0.016 0.000 1.284 618 L HN 0.741 nan 8.230 nan 0.000 0.418 619 A N 2.217 125.100 122.820 0.104 0.000 2.356 619 A HA 0.901 5.227 4.320 0.009 0.000 0.310 619 A C -0.764 176.909 177.584 0.149 0.000 1.075 619 A CA -0.477 51.665 52.037 0.176 0.000 0.746 619 A CB 1.682 20.732 19.000 0.083 0.000 1.221 619 A HN 0.740 nan 8.150 nan 0.000 0.443 620 A N 1.451 124.380 122.820 0.181 0.000 2.318 620 A HA 0.849 5.174 4.320 0.009 0.000 0.317 620 A C -0.139 177.430 177.584 -0.026 0.000 1.159 620 A CA 0.089 52.115 52.037 -0.020 0.000 0.799 620 A CB 0.933 19.768 19.000 -0.274 0.000 1.194 620 A HN 2.339 nan 8.150 nan 0.000 0.479 621 A N 1.477 124.273 122.820 -0.040 0.000 2.408 621 A HA 0.681 5.006 4.320 0.009 0.000 0.295 621 A C 0.776 178.342 177.584 -0.030 0.000 1.040 621 A CA 0.112 52.135 52.037 -0.023 0.000 0.707 621 A CB 0.611 19.608 19.000 -0.005 0.000 1.235 621 A HN 2.703 nan 8.150 nan 0.000 0.418 622 G N 0.908 109.694 108.800 -0.023 0.000 2.179 622 G HA2 0.141 4.106 3.960 0.009 0.000 0.257 622 G HA3 0.141 4.106 3.960 0.009 0.000 0.257 622 G C 1.681 176.579 174.900 -0.002 0.000 1.010 622 G CA 1.432 46.520 45.100 -0.020 0.000 0.736 622 G HN 2.892 nan 8.290 nan 0.000 0.513 623 G N -3.196 105.612 108.800 0.015 0.000 2.175 623 G HA2 -0.003 3.962 3.960 0.009 0.000 0.244 623 G HA3 -0.003 3.962 3.960 0.009 0.000 0.244 623 G C 0.319 175.233 174.900 0.024 0.000 0.982 623 G CA 0.508 45.661 45.100 0.089 0.000 0.641 623 G HN 1.653 nan 8.290 nan 0.000 0.527 624 V N 1.043 120.931 119.914 -0.043 0.000 2.435 624 V HA 0.680 4.805 4.120 0.009 0.000 0.290 624 V C 0.305 176.296 176.094 -0.172 0.000 1.030 624 V CA -0.782 61.463 62.300 -0.092 0.000 0.881 624 V CB 1.925 33.715 31.823 -0.054 0.000 0.983 624 V HN 0.303 nan 8.190 nan 0.000 0.445 625 V N 3.663 123.373 119.914 -0.340 0.000 2.448 625 V HA 0.558 4.684 4.120 0.009 0.000 0.295 625 V C 0.044 175.926 176.094 -0.353 0.000 1.025 625 V CA -0.222 61.836 62.300 -0.405 0.000 0.859 625 V CB 1.865 33.231 31.823 -0.762 0.000 0.988 625 V HN 0.889 nan 8.190 nan 0.000 0.431 626 S N 2.300 117.876 115.700 -0.206 0.000 2.503 626 S HA 0.950 5.425 4.470 0.009 0.000 0.301 626 S C 0.211 174.651 174.600 -0.268 0.000 1.087 626 S CA -0.261 57.815 58.200 -0.208 0.000 1.042 626 S CB 1.973 65.103 63.200 -0.116 0.000 1.043 626 S HN 1.207 nan 8.310 nan 0.000 0.489 627 G N 0.718 109.224 108.800 -0.489 0.000 2.600 627 G HA2 0.697 4.663 3.960 0.009 0.000 0.293 627 G HA3 0.697 4.663 3.960 0.009 0.000 0.293 627 G C -1.191 173.373 174.900 -0.561 0.000 1.408 627 G CA -0.532 44.250 45.100 -0.530 0.000 0.782 627 G HN 0.808 nan 8.290 nan 0.000 0.482 628 T N -2.325 112.080 114.554 -0.248 0.000 2.906 628 T HA 0.712 5.067 4.350 0.009 0.000 0.295 628 T C -1.246 173.599 174.700 0.241 0.000 1.061 628 T CA -0.660 61.453 62.100 0.022 0.000 1.000 628 T CB 2.097 71.004 68.868 0.067 0.000 1.103 628 T HN 1.035 nan 8.240 nan 0.000 0.486 629 I N 0.975 121.781 120.570 0.393 0.000 2.545 629 I HA 0.619 4.794 4.170 0.009 0.000 0.292 629 I C -0.891 175.412 176.117 0.311 0.000 1.040 629 I CA -0.724 60.809 61.300 0.389 0.000 1.068 629 I CB 2.100 40.391 38.000 0.485 0.000 1.251 629 I HN 0.934 nan 8.210 nan 0.000 0.424 630 Q N 5.839 125.824 119.800 0.309 0.000 2.323 630 Q HA 0.791 5.137 4.340 0.009 0.000 0.271 630 Q C -2.169 173.980 176.000 0.248 0.000 1.048 630 Q CA -0.666 55.289 55.803 0.254 0.000 0.792 630 Q CB 2.160 31.032 28.738 0.225 0.000 1.280 630 Q HN 0.588 nan 8.270 nan 0.000 0.441 631 V N 2.036 122.075 119.914 0.209 0.000 2.876 631 V HA 0.737 4.862 4.120 0.009 0.000 0.312 631 V C -0.633 175.552 176.094 0.151 0.000 1.085 631 V CA -0.606 61.792 62.300 0.164 0.000 0.945 631 V CB 2.234 34.126 31.823 0.115 0.000 1.017 631 V HN 0.855 nan 8.190 nan 0.000 0.428 632 T N 1.642 116.207 114.554 0.018 0.000 2.923 632 T HA 0.749 5.104 4.350 0.009 0.000 0.311 632 T C -1.180 173.379 174.700 -0.235 0.000 1.183 632 T CA -0.089 61.922 62.100 -0.148 0.000 1.020 632 T CB 1.866 70.723 68.868 -0.019 0.000 1.165 632 T HN 1.002 nan 8.240 nan 0.000 0.482 633 S N 1.327 116.645 115.700 -0.637 0.000 2.636 633 S HA 0.792 5.267 4.470 0.009 0.000 0.268 633 S C -2.140 172.295 174.600 -0.275 0.000 1.159 633 S CA -0.686 57.352 58.200 -0.270 0.000 0.815 633 S CB 0.990 64.103 63.200 -0.144 0.000 1.130 633 S HN 0.822 nan 8.310 nan 0.000 0.471 634 Y N -0.594 119.633 120.300 -0.122 0.000 2.605 634 Y HA 0.844 5.399 4.550 0.008 0.000 0.343 634 Y C 0.855 176.716 175.900 -0.066 0.000 1.036 634 Y CA -0.592 57.475 58.100 -0.055 0.000 1.065 634 Y CB 0.749 39.121 38.460 -0.147 0.000 1.288 634 Y HN 0.629 nan 8.280 nan 0.000 0.481 635 A N 1.286 123.990 122.820 -0.194 0.000 1.986 635 A HA -0.072 4.253 4.320 0.009 0.000 0.220 635 A C 2.041 179.482 177.584 -0.237 0.000 1.171 635 A CA 2.146 53.816 52.037 -0.613 0.000 0.640 635 A CB -1.646 16.976 19.000 -0.630 0.000 0.811 635 A HN 1.257 nan 8.150 nan 0.000 0.451 636 G N -1.008 107.739 108.800 -0.088 0.000 2.498 636 G HA2 -0.150 3.815 3.960 0.009 0.000 0.219 636 G HA3 -0.150 3.815 3.960 0.009 0.000 0.219 636 G C 1.421 176.171 174.900 -0.250 0.000 1.119 636 G CA 0.514 45.566 45.100 -0.079 0.000 0.766 636 G HN 0.562 nan 8.290 nan 0.000 0.552 637 R N -1.186 119.051 120.500 -0.439 0.000 2.552 637 R HA 0.176 4.521 4.340 0.009 0.000 0.314 637 R C -0.588 175.637 176.300 -0.126 0.000 1.041 637 R CA -0.417 55.480 56.100 -0.339 0.000 1.076 637 R CB 0.367 30.354 30.300 -0.523 0.000 1.290 637 R HN 0.275 nan 8.270 nan 0.000 0.563 638 W N 2.711 123.852 121.300 -0.266 0.000 2.785 638 W HA 0.346 5.011 4.660 0.008 0.000 0.333 638 W C -2.524 173.893 176.519 -0.171 0.000 1.062 638 W CA -2.132 55.110 57.345 -0.171 0.000 1.233 638 W CB 1.909 31.336 29.460 -0.055 0.000 1.413 638 W HN -0.158 nan 8.180 nan 0.000 0.489 639 P HA 0.034 nan 4.420 nan 0.000 0.270 639 P C -0.469 176.810 177.300 -0.035 0.000 1.223 639 P CA 0.279 63.297 63.100 -0.138 0.000 0.785 639 P CB 0.883 32.424 31.700 -0.266 0.000 0.923 640 K N 1.125 121.500 120.400 -0.042 0.000 2.847 640 K HA 0.317 4.642 4.320 0.009 0.000 0.213 640 K C -0.135 176.465 176.600 -0.001 0.000 1.174 640 K CA -0.497 55.804 56.287 0.023 0.000 1.095 640 K CB 0.330 32.842 32.500 0.019 0.000 1.581 640 K HN 0.349 nan 8.250 nan 0.000 0.514 641 V N -2.872 116.994 119.914 -0.080 0.000 2.769 641 V HA 0.921 5.046 4.120 0.009 0.000 0.312 641 V C 0.209 176.300 176.094 -0.006 0.000 1.061 641 V CA 0.359 62.627 62.300 -0.054 0.000 0.931 641 V CB 1.450 33.217 31.823 -0.095 0.000 1.010 641 V HN 0.726 nan 8.190 nan 0.000 0.433 642 G N 2.956 111.813 108.800 0.094 0.000 2.725 642 G HA2 -0.133 3.832 3.960 0.009 0.000 0.220 642 G HA3 -0.133 3.832 3.960 0.009 0.000 0.220 642 G C -0.666 174.444 174.900 0.351 0.000 1.357 642 G CA 0.123 45.338 45.100 0.192 0.000 0.866 642 G HN 1.668 nan 8.290 nan 0.000 0.548 643 N N -0.355 118.545 118.700 0.333 0.000 2.399 643 N HA 0.502 5.247 4.740 0.009 0.000 0.284 643 N C 1.414 176.998 175.510 0.122 0.000 1.025 643 N CA 0.330 53.501 53.050 0.203 0.000 0.885 643 N CB 1.852 40.397 38.487 0.097 0.000 1.339 643 N HN 1.077 nan 8.380 nan 0.000 0.487 644 S N 1.918 117.475 115.700 -0.239 0.000 2.423 644 S HA -0.076 4.400 4.470 0.009 0.000 0.231 644 S C 1.702 176.193 174.600 -0.181 0.000 1.014 644 S CA 0.874 58.802 58.200 -0.452 0.000 0.965 644 S CB -0.247 62.354 63.200 -0.999 0.000 0.785 644 S HN 0.275 nan 8.310 nan 0.000 0.495 645 V N 2.895 122.736 119.914 -0.122 0.000 2.358 645 V HA -0.134 3.991 4.120 0.009 0.000 0.246 645 V C 3.135 179.211 176.094 -0.031 0.000 1.047 645 V CA 2.089 64.346 62.300 -0.073 0.000 1.035 645 V CB -1.447 30.346 31.823 -0.051 0.000 0.658 645 V HN 0.889 nan 8.190 nan 0.000 0.452 646 T N -3.196 111.359 114.554 0.001 0.000 3.031 646 T HA -0.043 4.313 4.350 0.009 0.000 0.254 646 T C 1.341 176.067 174.700 0.044 0.000 1.060 646 T CA 0.873 62.986 62.100 0.022 0.000 1.135 646 T CB -0.130 68.757 68.868 0.032 0.000 0.896 646 T HN 0.403 nan 8.240 nan 0.000 0.472 647 D N 1.472 121.919 120.400 0.079 0.000 2.346 647 D HA 0.321 4.966 4.640 0.009 0.000 0.206 647 D C 1.376 177.741 176.300 0.107 0.000 1.001 647 D CA 0.991 55.062 54.000 0.117 0.000 0.871 647 D CB -0.042 40.879 40.800 0.201 0.000 0.943 647 D HN 0.713 nan 8.370 nan 0.000 0.518 648 G N 0.953 109.788 108.800 0.057 0.000 2.814 648 G HA2 -0.233 3.732 3.960 0.009 0.000 0.677 648 G HA3 -0.233 3.732 3.960 0.009 0.000 0.677 648 G C -0.474 174.481 174.900 0.093 0.000 1.429 648 G CA -0.692 44.421 45.100 0.021 0.000 0.868 648 G HN 0.192 nan 8.290 nan 0.000 0.553 649 I N 1.213 121.788 120.570 0.009 0.000 2.297 649 I HA 0.356 4.531 4.170 0.009 0.000 0.291 649 I C 0.544 176.809 176.117 0.248 0.000 1.033 649 I CA -0.197 61.185 61.300 0.137 0.000 1.253 649 I CB 1.047 38.877 38.000 -0.283 0.000 1.396 649 I HN 0.315 nan 8.210 nan 0.000 0.476 650 K N 7.439 128.075 120.400 0.393 0.000 2.324 650 K HA 0.771 5.096 4.320 0.009 0.000 0.253 650 K C -1.033 175.820 176.600 0.422 0.000 0.932 650 K CA -0.593 55.870 56.287 0.292 0.000 0.799 650 K CB 2.226 34.835 32.500 0.181 0.000 1.154 650 K HN 0.468 nan 8.250 nan 0.000 0.425 651 F N -0.851 119.262 119.950 0.271 0.000 2.773 651 F HA 0.787 5.320 4.527 0.009 0.000 0.314 651 F C -1.905 174.126 175.800 0.386 0.000 1.160 651 F CA -1.326 56.800 58.000 0.209 0.000 0.920 651 F CB 1.019 40.125 39.000 0.177 0.000 1.323 651 F HN 0.469 nan 8.300 nan 0.000 0.457 652 A N 1.731 124.821 122.820 0.450 0.000 2.486 652 A HA 0.853 5.179 4.320 0.009 0.000 0.300 652 A C -1.313 176.519 177.584 0.412 0.000 1.048 652 A CA -0.591 51.609 52.037 0.273 0.000 0.696 652 A CB 1.587 20.601 19.000 0.024 0.000 1.278 652 A HN 1.488 nan 8.150 nan 0.000 0.405 653 I N -0.628 120.152 120.570 0.349 0.000 2.892 653 I HA 0.877 5.053 4.170 0.009 0.000 0.306 653 I C -1.529 174.703 176.117 0.192 0.000 1.078 653 I CA -1.100 60.446 61.300 0.410 0.000 1.032 653 I CB 2.169 40.392 38.000 0.372 0.000 1.229 653 I HN 0.287 nan 8.210 nan 0.000 0.435 654 V N 5.106 125.110 119.914 0.149 0.000 2.417 654 V HA 0.348 4.474 4.120 0.009 0.000 0.291 654 V C 0.089 176.382 176.094 0.332 0.000 1.024 654 V CA -0.627 61.701 62.300 0.046 0.000 0.861 654 V CB 1.643 33.302 31.823 -0.274 0.000 0.985 654 V HN 0.553 nan 8.190 nan 0.000 0.436 655 V N 4.724 124.776 119.914 0.230 0.000 2.432 655 V HA 0.408 4.534 4.120 0.009 0.000 0.275 655 V C 0.448 176.572 176.094 0.049 0.000 1.043 655 V CA -0.122 62.279 62.300 0.169 0.000 0.925 655 V CB 1.670 33.523 31.823 0.049 0.000 0.985 655 V HN 1.016 nan 8.190 nan 0.000 0.466 656 S N 4.459 120.178 115.700 0.033 0.000 2.130 656 S HA 0.380 4.855 4.470 0.009 0.000 0.165 656 S C -2.161 172.422 174.600 -0.030 0.000 1.677 656 S CA -1.249 56.961 58.200 0.016 0.000 1.227 656 S CB 1.319 64.566 63.200 0.077 0.000 1.115 656 S HN 0.490 nan 8.310 nan 0.000 0.452 657 P HA -0.054 nan 4.420 nan 0.000 0.216 657 P C -1.528 175.724 177.300 -0.080 0.000 1.150 657 P CA 1.376 64.348 63.100 -0.213 0.000 0.843 657 P CB -1.028 30.494 31.700 -0.296 0.000 0.787 658 P HA 0.056 nan 4.420 nan 0.000 0.255 658 P C 1.076 178.365 177.300 -0.017 0.000 1.427 658 P CA 0.430 63.472 63.100 -0.097 0.000 0.863 658 P CB -0.981 30.696 31.700 -0.037 0.000 1.444 659 M N -0.794 118.814 119.600 0.015 0.000 2.460 659 M HA -0.082 4.404 4.480 0.009 0.000 0.263 659 M C 1.195 177.511 176.300 0.026 0.000 1.071 659 M CA 1.674 56.996 55.300 0.038 0.000 1.096 659 M CB -0.942 31.703 32.600 0.074 0.000 1.408 659 M HN -0.196 nan 8.290 nan 0.000 0.463 660 D N 2.684 123.090 120.400 0.010 0.000 2.178 660 D HA -0.220 4.426 4.640 0.009 0.000 0.202 660 D C 1.469 177.767 176.300 -0.004 0.000 0.974 660 D CA 1.734 55.734 54.000 -0.001 0.000 0.841 660 D CB -0.471 40.322 40.800 -0.013 0.000 0.953 660 D HN 0.754 nan 8.370 nan 0.000 0.478 661 K N -0.788 119.607 120.400 -0.009 0.000 2.358 661 K HA 0.157 4.482 4.320 0.009 0.000 0.200 661 K C -0.158 176.459 176.600 0.028 0.000 1.030 661 K CA -0.264 56.027 56.287 0.006 0.000 1.097 661 K CB 0.645 33.145 32.500 0.001 0.000 0.862 661 K HN -0.133 nan 8.250 nan 0.000 0.534 662 D N 1.042 121.459 120.400 0.029 0.000 2.668 662 D HA 0.214 4.859 4.640 0.009 0.000 0.247 662 D C -2.346 173.972 176.300 0.029 0.000 1.268 662 D CA -2.031 51.990 54.000 0.036 0.000 0.842 662 D CB 1.681 42.514 40.800 0.055 0.000 1.399 662 D HN -0.186 nan 8.370 nan 0.000 0.530 663 P HA -0.041 nan 4.420 nan 0.000 0.220 663 P C 1.397 178.711 177.300 0.023 0.000 1.148 663 P CA 0.482 63.599 63.100 0.027 0.000 0.803 663 P CB 0.319 32.032 31.700 0.022 0.000 0.782 664 R N -0.049 120.460 120.500 0.015 0.000 2.237 664 R HA -0.002 4.343 4.340 0.009 0.000 0.219 664 R C 1.974 178.272 176.300 -0.003 0.000 1.080 664 R CA 1.397 57.501 56.100 0.006 0.000 0.995 664 R CB -0.888 29.415 30.300 0.005 0.000 0.875 664 R HN 0.329 nan 8.270 nan 0.000 0.462 665 S N 0.109 115.812 115.700 0.006 0.000 2.562 665 S HA -0.033 4.442 4.470 0.009 0.000 0.221 665 S C 0.952 175.550 174.600 -0.003 0.000 0.975 665 S CA -0.053 58.142 58.200 -0.007 0.000 0.918 665 S CB -0.151 63.057 63.200 0.014 0.000 0.772 665 S HN 0.042 nan 8.310 nan 0.000 0.531 666 N N 1.953 120.672 118.700 0.031 0.000 3.050 666 N HA 0.229 4.974 4.740 0.009 0.000 0.289 666 N C 0.615 176.143 175.510 0.030 0.000 1.209 666 N CA -0.193 52.909 53.050 0.087 0.000 1.154 666 N CB -0.622 37.937 38.487 0.120 0.000 1.444 666 N HN 0.449 nan 8.380 nan 0.000 0.529 667 L N -0.316 120.870 121.223 -0.061 0.000 2.156 667 L HA -0.034 4.311 4.340 0.009 0.000 0.208 667 L C 1.650 178.554 176.870 0.056 0.000 1.095 667 L CA 0.714 55.466 54.840 -0.146 0.000 0.770 667 L CB -0.134 41.529 42.059 -0.659 0.000 0.914 667 L HN 0.295 nan 8.230 nan 0.000 0.439 668 S N -1.185 114.537 115.700 0.038 0.000 2.593 668 S HA 0.010 4.485 4.470 0.009 0.000 0.217 668 S C 0.389 174.886 174.600 -0.171 0.000 0.966 668 S CA -0.078 58.141 58.200 0.031 0.000 0.914 668 S CB 0.082 63.159 63.200 -0.206 0.000 0.776 668 S HN 0.388 nan 8.310 nan 0.000 0.523 669 Q N -0.445 119.317 119.800 -0.063 0.000 2.478 669 Q HA -0.178 4.168 4.340 0.009 0.000 0.286 669 Q C -1.141 174.852 176.000 -0.012 0.000 1.299 669 Q CA 0.212 56.007 55.803 -0.013 0.000 0.826 669 Q CB -1.951 26.779 28.738 -0.013 0.000 1.199 669 Q HN 0.586 nan 8.270 nan 0.000 0.451 670 W N 0.345 121.691 121.300 0.077 0.000 2.170 670 W HA 0.076 4.742 4.660 0.009 0.000 0.342 670 W C 1.564 178.107 176.519 0.040 0.000 1.294 670 W CA -0.253 57.130 57.345 0.062 0.000 1.246 670 W CB 0.215 29.707 29.460 0.055 0.000 1.156 670 W HN 0.276 nan 8.180 nan 0.000 0.572 671 L N 2.206 123.594 121.223 0.274 0.000 2.093 671 L HA 0.118 4.463 4.340 0.009 0.000 0.208 671 L C 1.365 178.310 176.870 0.125 0.000 1.085 671 L CA 1.457 56.391 54.840 0.156 0.000 0.755 671 L CB -0.821 41.314 42.059 0.127 0.000 0.904 671 L HN 0.687 nan 8.230 nan 0.000 0.435 672 G N -2.013 106.862 108.800 0.125 0.000 2.320 672 G HA2 0.567 4.532 3.960 0.009 0.000 0.296 672 G HA3 0.567 4.532 3.960 0.009 0.000 0.296 672 G C -2.166 172.676 174.900 -0.097 0.000 1.306 672 G CA -0.060 45.053 45.100 0.023 0.000 0.836 672 G HN 0.149 nan 8.290 nan 0.000 0.517 673 A N -1.099 121.589 122.820 -0.221 0.000 2.485 673 A HA 0.973 5.298 4.320 0.009 0.000 0.292 673 A C -0.485 176.785 177.584 -0.523 0.000 1.147 673 A CA -0.453 51.277 52.037 -0.512 0.000 0.750 673 A CB 1.915 20.470 19.000 -0.741 0.000 1.331 673 A HN 1.242 nan 8.150 nan 0.000 0.419 674 T N 0.612 114.677 114.554 -0.816 0.000 2.879 674 T HA 0.563 4.918 4.350 0.009 0.000 0.290 674 T C -1.031 173.324 174.700 -0.574 0.000 0.993 674 T CA -0.282 61.441 62.100 -0.629 0.000 0.975 674 T CB 1.317 69.762 68.868 -0.704 0.000 0.981 674 T HN 0.566 nan 8.240 nan 0.000 0.439 675 V N 3.965 123.737 119.914 -0.236 0.000 2.513 675 V HA 0.704 4.829 4.120 0.009 0.000 0.299 675 V C -0.923 175.240 176.094 0.114 0.000 1.035 675 V CA -0.876 61.401 62.300 -0.038 0.000 0.889 675 V CB 1.622 33.482 31.823 0.063 0.000 0.988 675 V HN 0.855 nan 8.190 nan 0.000 0.440 676 F N 6.941 126.912 119.950 0.034 0.000 2.556 676 F HA 0.768 5.300 4.527 0.008 0.000 0.314 676 F C -2.479 173.376 175.800 0.091 0.000 1.106 676 F CA -2.395 55.637 58.000 0.053 0.000 0.911 676 F CB 2.640 41.672 39.000 0.053 0.000 1.190 676 F HN 0.329 nan 8.300 nan 0.000 0.448 677 P HA 0.164 nan 4.420 nan 0.000 0.271 677 P C -0.926 176.150 177.300 -0.374 0.000 1.218 677 P CA -0.175 62.286 63.100 -1.064 0.000 0.780 677 P CB 0.798 32.045 31.700 -0.756 0.000 0.901 678 A N 2.387 125.050 122.820 -0.262 0.000 2.587 678 A HA 0.342 4.667 4.320 0.009 0.000 0.235 678 A C 1.536 179.067 177.584 -0.088 0.000 1.044 678 A CA 0.836 52.816 52.037 -0.095 0.000 0.754 678 A CB -1.535 17.437 19.000 -0.047 0.000 0.968 678 A HN 0.945 nan 8.150 nan 0.000 0.509 679 G N 0.599 109.369 108.800 -0.050 0.000 2.153 679 G HA2 0.149 4.115 3.960 0.009 0.000 0.252 679 G HA3 0.149 4.115 3.960 0.009 0.000 0.252 679 G C 0.519 175.393 174.900 -0.044 0.000 0.994 679 G CA 0.534 45.608 45.100 -0.043 0.000 0.698 679 G HN 2.254 nan 8.290 nan 0.000 0.521 680 A N 0.036 122.834 122.820 -0.036 0.000 2.440 680 A HA 0.684 5.009 4.320 0.009 0.000 0.251 680 A C 0.900 178.487 177.584 0.005 0.000 1.089 680 A CA 1.068 53.095 52.037 -0.015 0.000 0.779 680 A CB 0.486 19.499 19.000 0.021 0.000 1.022 680 A HN 1.455 nan 8.150 nan 0.000 0.492 681 T N 1.035 115.567 114.554 -0.036 0.000 2.930 681 T HA 0.220 4.576 4.350 0.009 0.000 0.306 681 T C 1.664 176.340 174.700 -0.040 0.000 1.045 681 T CA 0.517 62.575 62.100 -0.071 0.000 1.134 681 T CB 0.167 68.960 68.868 -0.125 0.000 0.961 681 T HN 1.010 nan 8.240 nan 0.000 0.545 682 T N 2.630 117.158 114.554 -0.042 0.000 3.007 682 T HA 0.029 4.384 4.350 0.009 0.000 0.270 682 T C 2.246 176.848 174.700 -0.164 0.000 1.107 682 T CA 0.802 62.931 62.100 0.048 0.000 1.118 682 T CB -0.456 68.412 68.868 -0.000 0.000 0.889 682 T HN 0.707 nan 8.240 nan 0.000 0.506 683 A N 2.056 124.620 122.820 -0.427 0.000 1.986 683 A HA 0.011 4.336 4.320 0.009 0.000 0.220 683 A C 2.336 179.625 177.584 -0.492 0.000 1.171 683 A CA 1.472 53.080 52.037 -0.714 0.000 0.640 683 A CB -1.035 17.488 19.000 -0.795 0.000 0.811 683 A HN 0.588 nan 8.150 nan 0.000 0.451 684 L N -2.140 118.852 121.223 -0.385 0.000 2.189 684 L HA -0.198 4.147 4.340 0.009 0.000 0.214 684 L C 1.828 178.386 176.870 -0.521 0.000 1.097 684 L CA 1.188 55.745 54.840 -0.471 0.000 0.764 684 L CB -0.461 41.143 42.059 -0.759 0.000 0.900 684 L HN 0.464 nan 8.230 nan 0.000 0.436 685 F N -1.452 118.448 119.950 -0.084 0.000 2.765 685 F HA 0.125 4.656 4.527 0.007 0.000 0.302 685 F C 1.431 177.287 175.800 0.094 0.000 1.111 685 F CA -0.201 57.775 58.000 -0.041 0.000 1.359 685 F CB -0.201 38.626 39.000 -0.289 0.000 1.097 685 F HN -0.189 nan 8.300 nan 0.000 0.577 686 S N 1.388 117.195 115.700 0.179 0.000 2.565 686 S HA 0.247 4.722 4.470 0.009 0.000 0.274 686 S C -2.235 172.613 174.600 0.414 0.000 1.309 686 S CA -1.179 57.168 58.200 0.246 0.000 1.043 686 S CB 0.754 64.089 63.200 0.224 0.000 0.939 686 S HN -0.184 nan 8.310 nan 0.000 0.504 687 P HA -0.053 nan 4.420 nan 0.000 0.265 687 P C -0.024 177.373 177.300 0.161 0.000 1.187 687 P CA -0.061 63.190 63.100 0.252 0.000 0.766 687 P CB 0.281 32.026 31.700 0.075 0.000 0.820 688 N N 4.855 123.585 118.700 0.049 0.000 2.357 688 N HA -0.069 4.677 4.740 0.009 0.000 0.257 688 N C -1.305 173.996 175.510 -0.349 0.000 1.250 688 N CA -0.848 52.041 53.050 -0.268 0.000 0.862 688 N CB 0.528 38.925 38.487 -0.151 0.000 1.066 688 N HN 0.231 nan 8.380 nan 0.000 0.468 689 P HA -0.101 nan 4.420 nan 0.000 0.219 689 P C 0.655 177.700 177.300 -0.426 0.000 1.150 689 P CA 1.357 64.130 63.100 -0.544 0.000 0.814 689 P CB -0.031 31.215 31.700 -0.756 0.000 0.787 690 Y N 0.559 120.715 120.300 -0.240 0.000 2.263 690 Y HA 0.057 4.611 4.550 0.008 0.000 0.292 690 Y C 2.919 178.774 175.900 -0.075 0.000 1.130 690 Y CA 1.476 59.498 58.100 -0.130 0.000 1.179 690 Y CB -1.742 36.656 38.460 -0.103 0.000 0.998 690 Y HN -0.035 nan 8.280 nan 0.000 0.532 691 G N -1.199 107.646 108.800 0.074 0.000 2.422 691 G HA2 -0.192 3.773 3.960 0.009 0.000 0.218 691 G HA3 -0.192 3.773 3.960 0.009 0.000 0.218 691 G C 1.778 176.690 174.900 0.021 0.000 1.140 691 G CA 1.145 46.279 45.100 0.056 0.000 0.775 691 G HN 0.355 nan 8.290 nan 0.000 0.545 692 S N -0.220 115.470 115.700 -0.018 0.000 2.453 692 S HA 0.108 4.583 4.470 0.009 0.000 0.231 692 S C 0.878 175.464 174.600 -0.023 0.000 1.005 692 S CA -0.345 57.841 58.200 -0.023 0.000 0.949 692 S CB -0.071 63.105 63.200 -0.041 0.000 0.774 692 S HN 0.229 nan 8.310 nan 0.000 0.510 693 L N 3.275 124.487 121.223 -0.019 0.000 2.534 693 L HA 0.070 4.415 4.340 0.009 0.000 0.271 693 L C 0.506 177.372 176.870 -0.007 0.000 1.178 693 L CA 0.381 55.213 54.840 -0.014 0.000 0.907 693 L CB -0.145 41.920 42.059 0.009 0.000 1.164 693 L HN 0.198 nan 8.230 nan 0.000 0.482 694 N N 0.940 119.631 118.700 -0.015 0.000 2.900 694 N HA -0.254 4.491 4.740 0.009 0.000 0.240 694 N C 0.982 176.479 175.510 -0.021 0.000 0.953 694 N CA 1.567 54.607 53.050 -0.016 0.000 0.950 694 N CB -1.155 37.325 38.487 -0.011 0.000 1.102 694 N HN 0.859 nan 8.380 nan 0.000 0.593 695 T N -2.541 112.001 114.554 -0.020 0.000 2.985 695 T HA 0.357 4.713 4.350 0.009 0.000 0.254 695 T C 0.803 175.485 174.700 -0.029 0.000 1.021 695 T CA -0.261 61.824 62.100 -0.024 0.000 0.957 695 T CB 0.762 69.622 68.868 -0.014 0.000 1.047 695 T HN 0.283 nan 8.240 nan 0.000 0.511 696 I N 2.925 123.479 120.570 -0.028 0.000 2.696 696 I HA 0.228 4.403 4.170 0.009 0.000 0.284 696 I C -0.373 175.716 176.117 -0.046 0.000 1.129 696 I CA 0.055 61.335 61.300 -0.033 0.000 1.410 696 I CB 1.081 39.064 38.000 -0.029 0.000 1.399 696 I HN 0.102 nan 8.210 nan 0.000 0.579 697 T N 5.209 119.726 114.554 -0.062 0.000 2.799 697 T HA 0.243 4.599 4.350 0.009 0.000 0.286 697 T C -0.268 174.391 174.700 -0.068 0.000 0.973 697 T CA -0.352 61.696 62.100 -0.087 0.000 1.035 697 T CB 0.812 69.583 68.868 -0.161 0.000 0.932 697 T HN 0.571 nan 8.240 nan 0.000 0.469 698 T N 4.910 119.434 114.554 -0.051 0.000 2.728 698 T HA 0.401 4.757 4.350 0.009 0.000 0.296 698 T C 0.482 175.172 174.700 -0.017 0.000 0.940 698 T CA -0.538 61.545 62.100 -0.028 0.000 1.013 698 T CB 0.135 68.993 68.868 -0.017 0.000 0.912 698 T HN 0.328 nan 8.240 nan 0.000 0.484 699 L N 4.934 126.161 121.223 0.006 0.000 2.436 699 L HA 0.332 4.677 4.340 0.009 0.000 0.265 699 L C -1.841 175.084 176.870 0.091 0.000 1.168 699 L CA -2.256 52.621 54.840 0.061 0.000 0.815 699 L CB 0.039 42.158 42.059 0.101 0.000 1.109 699 L HN 0.319 nan 8.230 nan 0.000 0.462 700 P HA -0.003 nan 4.420 nan 0.000 0.266 700 P C 0.044 177.430 177.300 0.143 0.000 1.193 700 P CA 0.244 63.422 63.100 0.130 0.000 0.770 700 P CB 0.657 32.451 31.700 0.156 0.000 0.836 701 S N 1.355 117.114 115.700 0.098 0.000 2.395 701 S HA 0.021 4.496 4.470 0.009 0.000 0.225 701 S C 0.903 175.561 174.600 0.096 0.000 1.027 701 S CA 0.141 58.391 58.200 0.083 0.000 0.965 701 S CB -0.613 62.618 63.200 0.052 0.000 0.812 701 S HN 0.409 nan 8.310 nan 0.000 0.482 702 I N 2.819 123.445 120.570 0.094 0.000 3.045 702 I HA -0.130 4.045 4.170 0.009 0.000 0.306 702 I C 0.726 176.911 176.117 0.114 0.000 1.232 702 I CA -0.445 60.906 61.300 0.084 0.000 1.415 702 I CB -0.185 37.859 38.000 0.073 0.000 1.364 702 I HN 0.134 nan 8.210 nan 0.000 0.538 703 A N 5.911 128.779 122.820 0.079 0.000 2.566 703 A HA 0.230 4.556 4.320 0.009 0.000 0.245 703 A C 1.246 178.870 177.584 0.067 0.000 1.056 703 A CA 0.461 52.542 52.037 0.074 0.000 0.757 703 A CB -0.164 18.849 19.000 0.022 0.000 0.979 703 A HN 1.519 nan 8.150 nan 0.000 0.508 704 S N 0.466 116.236 115.700 0.116 0.000 3.476 704 S HA -0.240 4.235 4.470 0.009 0.000 0.309 704 S C -0.260 174.330 174.600 -0.017 0.000 1.222 704 S CA 1.469 59.662 58.200 -0.012 0.000 0.922 704 S CB -1.945 61.082 63.200 -0.288 0.000 1.023 704 S HN 1.472 nan 8.310 nan 0.000 0.591 705 D N 0.720 121.118 120.400 -0.005 0.000 2.552 705 D HA 0.447 5.092 4.640 0.009 0.000 0.285 705 D C 0.489 176.804 176.300 0.024 0.000 1.206 705 D CA -0.243 53.708 54.000 -0.081 0.000 0.826 705 D CB -0.214 40.584 40.800 -0.005 0.000 1.179 705 D HN 0.582 nan 8.370 nan 0.000 0.508 706 W N 2.244 123.676 121.300 0.219 0.000 2.818 706 W HA 0.292 4.957 4.660 0.008 0.000 0.403 706 W C -0.352 176.337 176.519 0.284 0.000 0.991 706 W CA -0.874 56.596 57.345 0.208 0.000 1.925 706 W CB -1.103 28.471 29.460 0.190 0.000 1.166 706 W HN 0.129 nan 8.180 nan 0.000 0.605 707 Y N 2.986 123.365 120.300 0.132 0.000 2.610 707 Y HA 0.269 4.824 4.550 0.009 0.000 0.332 707 Y C -0.333 175.701 175.900 0.223 0.000 1.201 707 Y CA 0.458 58.697 58.100 0.231 0.000 1.465 707 Y CB 0.821 39.296 38.460 0.024 0.000 1.283 707 Y HN -0.182 nan 8.280 nan 0.000 0.563 708 V N 8.896 128.556 119.914 -0.424 0.000 2.487 708 V HA 0.350 4.475 4.120 0.009 0.000 0.298 708 V C -2.205 173.502 176.094 -0.645 0.000 1.028 708 V CA -2.138 59.919 62.300 -0.405 0.000 0.860 708 V CB 1.559 33.159 31.823 -0.371 0.000 0.991 708 V HN 0.728 nan 8.190 nan 0.000 0.427 709 P HA 0.183 nan 4.420 nan 0.000 0.269 709 P C 0.904 178.146 177.300 -0.097 0.000 1.209 709 P CA -0.064 62.968 63.100 -0.113 0.000 0.776 709 P CB 0.802 32.552 31.700 0.084 0.000 0.876 710 E N 0.990 121.165 120.200 -0.042 0.000 2.114 710 E HA -0.239 4.116 4.350 0.009 0.000 0.199 710 E C 1.646 178.304 176.600 0.097 0.000 1.008 710 E CA 2.157 58.542 56.400 -0.025 0.000 0.810 710 E CB -0.309 29.359 29.700 -0.053 0.000 0.739 710 E HN 0.571 nan 8.360 nan 0.000 0.456 711 S N 0.526 116.271 115.700 0.074 0.000 2.515 711 S HA -0.015 4.460 4.470 0.009 0.000 0.231 711 S C 1.254 175.878 174.600 0.039 0.000 0.987 711 S CA 0.519 58.767 58.200 0.080 0.000 0.936 711 S CB 0.051 63.289 63.200 0.063 0.000 0.766 711 S HN 0.150 nan 8.310 nan 0.000 0.528 712 N N 0.977 119.681 118.700 0.007 0.000 2.236 712 N HA 0.308 5.053 4.740 0.009 0.000 0.196 712 N C -0.144 175.335 175.510 -0.051 0.000 1.114 712 N CA -0.030 53.007 53.050 -0.022 0.000 0.859 712 N CB 0.013 38.482 38.487 -0.030 0.000 0.982 712 N HN 0.428 nan 8.380 nan 0.000 0.493 713 L N 0.885 122.085 121.223 -0.039 0.000 2.490 713 L HA 0.026 4.371 4.340 0.009 0.000 0.274 713 L C 1.776 178.627 176.870 -0.032 0.000 1.201 713 L CA -0.330 54.478 54.840 -0.053 0.000 0.869 713 L CB 0.915 43.001 42.059 0.044 0.000 1.123 713 L HN -0.149 nan 8.230 nan 0.000 0.484 714 V N 1.356 121.233 119.914 -0.062 0.000 2.237 714 V HA -0.144 3.981 4.120 0.009 0.000 0.245 714 V C 1.065 177.103 176.094 -0.093 0.000 1.046 714 V CA 2.182 64.443 62.300 -0.066 0.000 1.007 714 V CB -0.529 31.259 31.823 -0.058 0.000 0.638 714 V HN 1.011 nan 8.190 nan 0.000 0.445 715 T N -1.599 112.906 114.554 -0.083 0.000 2.883 715 T HA 0.708 5.063 4.350 0.009 0.000 0.296 715 T C -1.075 173.601 174.700 -0.041 0.000 1.117 715 T CA -0.494 61.521 62.100 -0.142 0.000 1.006 715 T CB 2.622 71.436 68.868 -0.090 0.000 1.191 715 T HN 0.501 nan 8.240 nan 0.000 0.508 716 Y N -2.431 117.851 120.300 -0.030 0.000 2.741 716 Y HA 0.720 5.275 4.550 0.008 0.000 0.339 716 Y C -1.336 174.556 175.900 -0.012 0.000 1.226 716 Y CA -1.303 56.779 58.100 -0.030 0.000 1.072 716 Y CB 0.504 38.936 38.460 -0.047 0.000 1.331 716 Y HN 0.778 nan 8.280 nan 0.000 0.453 717 T N 2.291 117.043 114.554 0.328 0.000 2.855 717 T HA 0.487 4.842 4.350 0.009 0.000 0.281 717 T C -1.174 173.646 174.700 0.200 0.000 1.007 717 T CA -0.905 61.341 62.100 0.243 0.000 1.009 717 T CB 1.499 70.462 68.868 0.158 0.000 0.983 717 T HN 0.632 nan 8.240 nan 0.000 0.455 718 K N 2.490 122.984 120.400 0.157 0.000 2.221 718 K HA 0.649 4.974 4.320 0.009 0.000 0.258 718 K C -1.360 175.206 176.600 -0.057 0.000 0.944 718 K CA -0.711 55.564 56.287 -0.021 0.000 0.823 718 K CB 0.877 33.371 32.500 -0.010 0.000 1.113 718 K HN 0.434 nan 8.250 nan 0.000 0.431 719 I N 3.154 123.647 120.570 -0.128 0.000 2.465 719 I HA 0.234 4.409 4.170 0.009 0.000 0.291 719 I C -0.793 175.264 176.117 -0.100 0.000 1.014 719 I CA -0.642 60.644 61.300 -0.025 0.000 1.093 719 I CB 1.718 39.767 38.000 0.083 0.000 1.267 719 I HN 0.587 nan 8.210 nan 0.000 0.431 720 H N 5.948 125.106 119.070 0.147 0.000 2.473 720 H HA 0.689 5.250 4.556 0.008 0.000 0.327 720 H C -0.738 174.731 175.328 0.235 0.000 1.105 720 H CA -0.253 55.861 56.048 0.109 0.000 1.280 720 H CB 0.944 30.728 29.762 0.036 0.000 1.450 720 H HN 0.465 nan 8.280 nan 0.000 0.492 721 F N -0.926 119.102 119.950 0.129 0.000 2.715 721 F HA 0.570 5.102 4.527 0.007 0.000 0.318 721 F C -1.354 174.500 175.800 0.091 0.000 1.141 721 F CA -1.429 56.635 58.000 0.107 0.000 0.950 721 F CB 1.586 40.648 39.000 0.103 0.000 1.374 721 F HN 0.254 nan 8.300 nan 0.000 0.477 722 K N 2.840 123.387 120.400 0.244 0.000 2.394 722 K HA 0.527 4.853 4.320 0.009 0.000 0.260 722 K C -2.998 173.772 176.600 0.283 0.000 0.967 722 K CA -1.961 54.389 56.287 0.104 0.000 0.855 722 K CB 1.824 34.371 32.500 0.078 0.000 1.101 722 K HN 0.522 nan 8.250 nan 0.000 0.433 723 P HA 0.223 nan 4.420 nan 0.000 0.281 723 P C -0.601 176.797 177.300 0.164 0.000 1.281 723 P CA -0.405 62.876 63.100 0.301 0.000 0.811 723 P CB 1.505 33.381 31.700 0.293 0.000 1.154 724 T N -2.212 112.443 114.554 0.168 0.000 2.807 724 T HA 0.766 5.121 4.350 0.009 0.000 0.277 724 T C -0.296 174.473 174.700 0.115 0.000 1.006 724 T CA -0.130 62.037 62.100 0.112 0.000 1.006 724 T CB 0.874 69.800 68.868 0.098 0.000 1.274 724 T HN 0.770 nan 8.240 nan 0.000 0.569 725 G N 0.341 109.189 108.800 0.080 0.000 2.344 725 G HA2 0.357 4.322 3.960 0.009 0.000 0.282 725 G HA3 0.357 4.322 3.960 0.009 0.000 0.282 725 G C -1.043 173.888 174.900 0.051 0.000 1.281 725 G CA -0.431 44.715 45.100 0.076 0.000 0.877 725 G HN 0.794 nan 8.290 nan 0.000 0.494 726 S N 0.778 116.511 115.700 0.055 0.000 2.552 726 S HA 0.127 4.602 4.470 0.009 0.000 0.289 726 S C 1.541 176.159 174.600 0.030 0.000 1.304 726 S CA 0.336 58.562 58.200 0.044 0.000 1.063 726 S CB 1.576 64.812 63.200 0.060 0.000 0.848 726 S HN 0.716 nan 8.310 nan 0.000 0.499 727 Q N 2.640 122.453 119.800 0.021 0.000 2.226 727 Q HA -0.228 4.118 4.340 0.009 0.000 0.204 727 Q C 1.650 177.656 176.000 0.009 0.000 0.975 727 Q CA 1.607 57.418 55.803 0.014 0.000 0.866 727 Q CB -0.114 28.630 28.738 0.010 0.000 0.915 727 Q HN 0.920 nan 8.270 nan 0.000 0.440 728 Q N -0.303 119.505 119.800 0.013 0.000 2.378 728 Q HA -0.046 4.299 4.340 0.009 0.000 0.205 728 Q C 2.161 178.163 176.000 0.004 0.000 0.954 728 Q CA 0.569 56.377 55.803 0.008 0.000 0.901 728 Q CB -0.257 28.487 28.738 0.011 0.000 0.981 728 Q HN 0.389 nan 8.270 nan 0.000 0.483 729 L N 0.462 121.690 121.223 0.008 0.000 2.093 729 L HA -0.114 4.231 4.340 0.009 0.000 0.208 729 L C 0.676 177.524 176.870 -0.038 0.000 1.085 729 L CA 0.816 55.646 54.840 -0.015 0.000 0.755 729 L CB -0.418 41.627 42.059 -0.024 0.000 0.904 729 L HN 0.298 nan 8.230 nan 0.000 0.435 730 Q N 0.582 120.367 119.800 -0.024 0.000 2.459 730 Q HA -0.185 4.160 4.340 0.009 0.000 0.322 730 Q C -0.530 175.444 176.000 -0.043 0.000 1.427 730 Q CA 0.167 55.954 55.803 -0.026 0.000 0.861 730 Q CB -1.925 26.798 28.738 -0.025 0.000 1.137 730 Q HN 0.422 nan 8.270 nan 0.000 0.394 731 L N -0.377 120.819 121.223 -0.045 0.000 2.455 731 L HA 0.132 4.477 4.340 0.009 0.000 0.272 731 L C 1.295 178.135 176.870 -0.050 0.000 1.174 731 L CA 0.773 55.574 54.840 -0.064 0.000 0.869 731 L CB 0.617 42.642 42.059 -0.056 0.000 1.130 731 L HN 0.475 nan 8.230 nan 0.000 0.474 732 A N 2.289 125.068 122.820 -0.069 0.000 1.970 732 A HA 0.320 4.645 4.320 0.009 0.000 0.204 732 A C 0.698 178.236 177.584 -0.077 0.000 1.325 732 A CA 0.821 52.824 52.037 -0.058 0.000 0.767 732 A CB 0.284 19.251 19.000 -0.055 0.000 0.949 732 A HN 0.705 nan 8.150 nan 0.000 0.481 733 S N -2.882 112.742 115.700 -0.126 0.000 2.661 733 S HA 0.676 5.151 4.470 0.009 0.000 0.268 733 S C -0.441 173.943 174.600 -0.359 0.000 1.162 733 S CA -0.082 57.998 58.200 -0.199 0.000 0.817 733 S CB 0.934 64.052 63.200 -0.137 0.000 1.141 733 S HN 1.507 nan 8.310 nan 0.000 0.477 734 G N -0.357 108.048 108.800 -0.659 0.000 2.718 734 G HA2 0.634 4.600 3.960 0.009 0.000 0.295 734 G HA3 0.634 4.600 3.960 0.009 0.000 0.295 734 G C -2.044 172.324 174.900 -0.886 0.000 1.421 734 G CA -0.757 43.756 45.100 -0.978 0.000 0.902 734 G HN 0.733 nan 8.290 nan 0.000 0.501 735 E N -0.432 119.515 120.200 -0.423 0.000 2.227 735 E HA 0.572 4.928 4.350 0.009 0.000 0.268 735 E C -1.330 175.270 176.600 -0.001 0.000 0.907 735 E CA -0.860 55.412 56.400 -0.213 0.000 0.786 735 E CB 3.069 32.620 29.700 -0.249 0.000 1.191 735 E HN 0.319 nan 8.360 nan 0.000 0.411 736 L N 2.570 123.769 121.223 -0.039 0.000 2.346 736 L HA 0.495 4.840 4.340 0.009 0.000 0.276 736 L C -1.196 175.453 176.870 -0.368 0.000 1.006 736 L CA -0.884 53.754 54.840 -0.336 0.000 0.817 736 L CB 1.839 43.664 42.059 -0.390 0.000 1.272 736 L HN 0.422 nan 8.230 nan 0.000 0.421 737 V N 2.983 122.627 119.914 -0.449 0.000 2.555 737 V HA 0.767 4.892 4.120 0.009 0.000 0.302 737 V C -0.766 175.144 176.094 -0.308 0.000 1.038 737 V CA -0.664 61.384 62.300 -0.420 0.000 0.887 737 V CB 1.602 33.000 31.823 -0.709 0.000 0.991 737 V HN 0.503 nan 8.190 nan 0.000 0.434 738 V N 4.402 124.203 119.914 -0.188 0.000 2.334 738 V HA 0.858 4.984 4.120 0.009 0.000 0.281 738 V C 0.498 176.584 176.094 -0.013 0.000 1.016 738 V CA 0.184 62.373 62.300 -0.185 0.000 0.832 738 V CB 1.028 32.713 31.823 -0.230 0.000 0.999 738 V HN 1.361 nan 8.190 nan 0.000 0.439 739 A N 4.096 126.927 122.820 0.018 0.000 2.386 739 A HA 0.932 5.258 4.320 0.009 0.000 0.311 739 A C 0.066 177.648 177.584 -0.002 0.000 1.068 739 A CA -0.418 51.647 52.037 0.047 0.000 0.743 739 A CB 1.544 20.575 19.000 0.052 0.000 1.258 739 A HN 1.219 nan 8.150 nan 0.000 0.429 740 A N 0.931 123.741 122.820 -0.017 0.000 2.440 740 A HA 0.678 5.003 4.320 0.009 0.000 0.251 740 A C 0.421 177.992 177.584 -0.022 0.000 1.089 740 A CA 0.527 52.547 52.037 -0.029 0.000 0.779 740 A CB 0.013 19.004 19.000 -0.014 0.000 1.022 740 A HN 2.400 nan 8.150 nan 0.000 0.492 741 A N 2.516 125.327 122.820 -0.014 0.000 2.587 741 A HA 0.835 5.161 4.320 0.009 0.000 0.293 741 A C -0.567 177.009 177.584 -0.013 0.000 1.087 741 A CA -0.600 51.427 52.037 -0.018 0.000 0.692 741 A CB 1.381 20.388 19.000 0.012 0.000 1.291 741 A HN 1.169 nan 8.150 nan 0.000 0.407 742 K N -0.449 119.939 120.400 -0.020 0.000 2.512 742 K HA 0.779 5.104 4.320 0.009 0.000 0.263 742 K C -0.867 175.721 176.600 -0.020 0.000 0.966 742 K CA -0.539 55.737 56.287 -0.017 0.000 0.851 742 K CB 1.983 34.475 32.500 -0.013 0.000 1.395 742 K HN 0.568 nan 8.250 nan 0.000 0.440 743 S N 0.722 116.408 115.700 -0.023 0.000 2.475 743 S HA 0.401 4.876 4.470 0.009 0.000 0.298 743 S C -1.964 172.633 174.600 -0.005 0.000 1.119 743 S CA -1.921 56.269 58.200 -0.016 0.000 1.085 743 S CB 1.080 64.257 63.200 -0.039 0.000 1.028 743 S HN 0.554 nan 8.310 nan 0.000 0.489 744 P HA -0.070 nan 4.420 nan 0.000 0.222 744 P C 1.349 178.652 177.300 0.005 0.000 1.147 744 P CA 0.760 63.864 63.100 0.005 0.000 0.790 744 P CB -0.210 31.497 31.700 0.013 0.000 0.780 745 V N -3.850 116.068 119.914 0.007 0.000 3.217 745 V HA -0.053 4.072 4.120 0.009 0.000 0.264 745 V C 0.975 177.070 176.094 0.002 0.000 1.135 745 V CA 0.557 62.861 62.300 0.006 0.000 1.142 745 V CB -1.443 30.386 31.823 0.009 0.000 0.754 745 V HN 0.069 nan 8.190 nan 0.000 0.484 746 Q N 1.468 121.267 119.800 -0.002 0.000 2.395 746 Q HA 0.161 4.507 4.340 0.009 0.000 0.271 746 Q C 1.392 177.394 176.000 0.004 0.000 1.026 746 Q CA 0.872 56.676 55.803 0.003 0.000 0.900 746 Q CB 1.084 29.823 28.738 0.002 0.000 1.266 746 Q HN 0.719 nan 8.270 nan 0.000 0.430 747 T N -2.989 111.571 114.554 0.010 0.000 3.040 747 T HA 0.069 4.424 4.350 0.009 0.000 0.250 747 T C 0.671 175.374 174.700 0.006 0.000 1.058 747 T CA 0.251 62.355 62.100 0.007 0.000 0.988 747 T CB 0.221 69.096 68.868 0.011 0.000 0.993 747 T HN 0.652 nan 8.240 nan 0.000 0.519 748 T N -1.055 113.509 114.554 0.017 0.000 2.927 748 T HA 0.521 4.876 4.350 0.009 0.000 0.286 748 T C 0.266 174.932 174.700 -0.058 0.000 1.040 748 T CA -1.029 61.073 62.100 0.003 0.000 1.010 748 T CB 2.091 71.034 68.868 0.125 0.000 1.177 748 T HN -0.059 nan 8.240 nan 0.000 0.546 749 K N -0.038 120.240 120.400 -0.203 0.000 2.410 749 K HA 0.139 4.464 4.320 0.009 0.000 0.200 749 K C -0.679 175.768 176.600 -0.255 0.000 1.023 749 K CA -0.138 56.014 56.287 -0.226 0.000 1.149 749 K CB -0.031 32.328 32.500 -0.235 0.000 0.859 749 K HN 0.533 nan 8.250 nan 0.000 0.514 750 Y N 1.865 122.161 120.300 -0.007 0.000 2.377 750 Y HA 0.059 4.614 4.550 0.009 0.000 0.330 750 Y C 0.679 176.583 175.900 0.008 0.000 1.108 750 Y CA -0.498 57.600 58.100 -0.003 0.000 1.308 750 Y CB 0.440 38.848 38.460 -0.087 0.000 1.216 750 Y HN -0.034 nan 8.280 nan 0.000 0.518 751 E N 2.565 122.887 120.200 0.202 0.000 2.374 751 E HA 0.394 4.749 4.350 0.009 0.000 0.260 751 E C -0.683 175.959 176.600 0.071 0.000 1.101 751 E CA -0.253 56.210 56.400 0.104 0.000 0.907 751 E CB 0.571 30.325 29.700 0.091 0.000 1.014 751 E HN 0.466 nan 8.360 nan 0.000 0.427 752 L N 1.251 122.487 121.223 0.022 0.000 2.298 752 L HA 0.567 4.912 4.340 0.009 0.000 0.268 752 L C -0.213 176.635 176.870 -0.037 0.000 1.010 752 L CA -1.050 53.785 54.840 -0.008 0.000 0.812 752 L CB 0.792 42.841 42.059 -0.016 0.000 1.331 752 L HN 0.354 nan 8.230 nan 0.000 0.450 753 I N 0.579 121.114 120.570 -0.058 0.000 2.355 753 I HA 0.247 4.422 4.170 0.009 0.000 0.288 753 I C -1.105 175.002 176.117 -0.017 0.000 0.999 753 I CA -0.480 60.758 61.300 -0.103 0.000 1.163 753 I CB 1.258 39.135 38.000 -0.205 0.000 1.316 753 I HN 0.378 nan 8.210 nan 0.000 0.454 754 Y N 7.570 127.798 120.300 -0.119 0.000 2.326 754 Y HA 0.626 5.181 4.550 0.008 0.000 0.337 754 Y C -1.080 174.749 175.900 -0.118 0.000 1.023 754 Y CA -0.645 57.416 58.100 -0.066 0.000 1.143 754 Y CB 0.952 39.386 38.460 -0.043 0.000 1.183 754 Y HN 0.403 nan 8.280 nan 0.000 0.485 755 L N 7.169 128.162 121.223 -0.383 0.000 2.318 755 L HA 0.547 4.893 4.340 0.009 0.000 0.277 755 L C 0.313 176.907 176.870 -0.461 0.000 1.008 755 L CA -0.789 53.813 54.840 -0.396 0.000 0.846 755 L CB 1.396 43.293 42.059 -0.270 0.000 1.220 755 L HN 0.890 nan 8.230 nan 0.000 0.423 756 G N 2.269 110.838 108.800 -0.385 0.000 2.356 756 G HA2 0.661 4.626 3.960 0.009 0.000 0.322 756 G HA3 0.661 4.626 3.960 0.009 0.000 0.322 756 G C -1.180 173.495 174.900 -0.376 0.000 1.125 756 G CA -0.190 44.787 45.100 -0.205 0.000 0.885 756 G HN 0.232 nan 8.290 nan 0.000 0.467 757 F N 0.285 119.995 119.950 -0.400 0.000 2.508 757 F HA 0.616 5.149 4.527 0.009 0.000 0.325 757 F C 0.466 176.059 175.800 -0.345 0.000 1.090 757 F CA -0.554 57.158 58.000 -0.480 0.000 0.945 757 F CB 3.111 41.434 39.000 -1.129 0.000 1.156 757 F HN 0.274 nan 8.300 nan 0.000 0.463 758 T N 4.322 118.859 114.554 -0.028 0.000 2.949 758 T HA 0.553 4.908 4.350 0.009 0.000 0.300 758 T C -0.800 173.848 174.700 -0.086 0.000 0.988 758 T CA -0.570 61.506 62.100 -0.039 0.000 0.993 758 T CB 0.779 69.620 68.868 -0.046 0.000 0.984 758 T HN 0.296 nan 8.240 nan 0.000 0.442 759 L N 3.042 124.204 121.223 -0.100 0.000 2.317 759 L HA 0.638 4.983 4.340 0.009 0.000 0.281 759 L C 0.114 176.885 176.870 -0.165 0.000 1.024 759 L CA -0.969 53.763 54.840 -0.180 0.000 0.810 759 L CB 1.624 43.527 42.059 -0.260 0.000 1.240 759 L HN 0.350 nan 8.230 nan 0.000 0.427 760 K N 2.152 122.454 120.400 -0.163 0.000 2.259 760 K HA 0.541 4.866 4.320 0.009 0.000 0.249 760 K C -1.033 175.493 176.600 -0.122 0.000 0.942 760 K CA -0.675 55.538 56.287 -0.124 0.000 0.816 760 K CB 2.314 34.757 32.500 -0.096 0.000 1.155 760 K HN 0.492 nan 8.250 nan 0.000 0.428 761 Q N 1.063 120.799 119.800 -0.107 0.000 2.301 761 Q HA 0.331 4.677 4.340 0.009 0.000 0.267 761 Q C -0.627 175.335 176.000 -0.064 0.000 1.035 761 Q CA -1.206 54.541 55.803 -0.092 0.000 0.856 761 Q CB 1.360 30.035 28.738 -0.106 0.000 1.337 761 Q HN 0.430 nan 8.270 nan 0.000 0.450 762 N N 0.405 119.074 118.700 -0.051 0.000 2.453 762 N HA -0.044 4.702 4.740 0.009 0.000 0.253 762 N C 0.769 176.259 175.510 -0.034 0.000 1.252 762 N CA 0.296 53.324 53.050 -0.036 0.000 0.917 762 N CB 0.840 39.310 38.487 -0.028 0.000 1.117 762 N HN 0.682 nan 8.380 nan 0.000 0.442 763 S N -0.684 115.001 115.700 -0.025 0.000 2.474 763 S HA -0.138 4.338 4.470 0.009 0.000 0.235 763 S C 1.469 176.057 174.600 -0.019 0.000 0.997 763 S CA 0.958 59.145 58.200 -0.021 0.000 0.949 763 S CB -0.295 62.896 63.200 -0.015 0.000 0.766 763 S HN 0.607 nan 8.310 nan 0.000 0.517 764 S N 0.765 116.454 115.700 -0.018 0.000 2.593 764 S HA 0.374 4.849 4.470 0.009 0.000 0.217 764 S C 1.025 175.615 174.600 -0.018 0.000 0.966 764 S CA -0.188 58.002 58.200 -0.015 0.000 0.914 764 S CB -0.514 62.679 63.200 -0.012 0.000 0.776 764 S HN 0.616 nan 8.310 nan 0.000 0.523 765 G N 1.942 110.726 108.800 -0.026 0.000 2.606 765 G HA2 0.420 4.386 3.960 0.009 0.000 0.252 765 G HA3 0.420 4.386 3.960 0.009 0.000 0.252 765 G C 0.062 174.946 174.900 -0.027 0.000 1.206 765 G CA -0.035 45.047 45.100 -0.029 0.000 0.861 765 G HN 0.434 nan 8.290 nan 0.000 0.561 766 T N -1.123 113.420 114.554 -0.019 0.000 2.913 766 T HA 0.238 4.593 4.350 0.009 0.000 0.287 766 T C 0.489 175.173 174.700 -0.027 0.000 1.008 766 T CA -0.818 61.274 62.100 -0.015 0.000 1.067 766 T CB 1.193 70.060 68.868 -0.002 0.000 0.996 766 T HN 0.449 nan 8.240 nan 0.000 0.513 767 N N 1.948 120.629 118.700 -0.032 0.000 2.427 767 N HA 0.035 4.781 4.740 0.009 0.000 0.269 767 N C 0.301 175.778 175.510 -0.055 0.000 1.235 767 N CA -0.784 52.227 53.050 -0.065 0.000 0.934 767 N CB -0.324 38.149 38.487 -0.024 0.000 1.121 767 N HN 0.698 nan 8.380 nan 0.000 0.480 768 F N 3.979 123.714 119.950 -0.360 0.000 2.269 768 F HA -0.040 4.493 4.527 0.010 0.000 0.301 768 F C 0.884 176.607 175.800 -0.128 0.000 1.082 768 F CA 1.156 58.955 58.000 -0.334 0.000 1.360 768 F CB 0.004 38.667 39.000 -0.562 0.000 1.041 768 F HN 0.488 nan 8.300 nan 0.000 0.512 769 F N -0.351 119.635 119.950 0.060 0.000 2.765 769 F HA 0.120 4.653 4.527 0.009 0.000 0.302 769 F C 0.992 176.785 175.800 -0.012 0.000 1.111 769 F CA -0.749 57.265 58.000 0.022 0.000 1.359 769 F CB -1.396 37.667 39.000 0.105 0.000 1.097 769 F HN -0.191 nan 8.300 nan 0.000 0.577 770 D N 2.830 123.290 120.400 0.101 0.000 2.450 770 D HA -0.013 4.632 4.640 0.009 0.000 0.247 770 D C -1.619 174.696 176.300 0.024 0.000 1.162 770 D CA -1.136 52.896 54.000 0.054 0.000 0.879 770 D CB 1.705 42.516 40.800 0.018 0.000 1.163 770 D HN 0.015 nan 8.370 nan 0.000 0.472 771 P HA -0.095 nan 4.420 nan 0.000 0.219 771 P C -0.234 177.061 177.300 -0.008 0.000 1.146 771 P CA 1.092 64.196 63.100 0.006 0.000 0.808 771 P CB 0.121 31.826 31.700 0.008 0.000 0.779 772 N N -1.082 117.614 118.700 -0.007 0.000 2.380 772 N HA 0.363 5.108 4.740 0.009 0.000 0.255 772 N C -0.140 175.359 175.510 -0.018 0.000 1.158 772 N CA -0.318 52.725 53.050 -0.013 0.000 0.878 772 N CB 0.158 38.640 38.487 -0.008 0.000 1.138 772 N HN 0.003 nan 8.380 nan 0.000 0.509 773 A N 0.309 123.112 122.820 -0.028 0.000 2.371 773 A HA 0.424 4.749 4.320 0.009 0.000 0.257 773 A C 0.665 178.222 177.584 -0.046 0.000 1.089 773 A CA -0.526 51.487 52.037 -0.039 0.000 0.794 773 A CB 0.399 19.360 19.000 -0.064 0.000 1.029 773 A HN 0.295 nan 8.150 nan 0.000 0.488 774 S N 1.895 117.574 115.700 -0.035 0.000 2.563 774 S HA 0.011 4.487 4.470 0.009 0.000 0.294 774 S C 1.365 175.939 174.600 -0.043 0.000 1.279 774 S CA 0.233 58.414 58.200 -0.032 0.000 1.069 774 S CB 0.085 63.272 63.200 -0.022 0.000 0.828 774 S HN 0.746 nan 8.310 nan 0.000 0.497 775 S N 3.482 119.164 115.700 -0.031 0.000 2.440 775 S HA -0.106 4.370 4.470 0.009 0.000 0.240 775 S C 1.023 175.648 174.600 0.043 0.000 1.014 775 S CA 1.339 59.540 58.200 0.001 0.000 0.980 775 S CB -0.263 62.946 63.200 0.015 0.000 0.775 775 S HN 0.795 nan 8.310 nan 0.000 0.499 776 D N 0.634 121.025 120.400 -0.016 0.000 2.350 776 D HA 0.164 4.809 4.640 0.009 0.000 0.213 776 D C 0.303 176.615 176.300 0.019 0.000 1.031 776 D CA 0.021 53.989 54.000 -0.052 0.000 0.861 776 D CB -0.075 40.675 40.800 -0.083 0.000 0.926 776 D HN 0.343 nan 8.370 nan 0.000 0.520 777 L N 1.549 122.805 121.223 0.055 0.000 2.540 777 L HA 0.007 4.353 4.340 0.009 0.000 0.276 777 L C 0.760 177.801 176.870 0.285 0.000 1.212 777 L CA 0.373 55.300 54.840 0.145 0.000 0.893 777 L CB 0.212 42.360 42.059 0.147 0.000 1.138 777 L HN -0.023 nan 8.230 nan 0.000 0.491 778 S N 2.471 118.317 115.700 0.243 0.000 2.588 778 S HA 0.787 5.262 4.470 0.009 0.000 0.275 778 S C -0.822 173.820 174.600 0.070 0.000 1.130 778 S CA -0.956 57.339 58.200 0.159 0.000 0.855 778 S CB 2.055 65.295 63.200 0.068 0.000 1.116 778 S HN 0.402 nan 8.310 nan 0.000 0.472 779 F N 0.268 120.182 119.950 -0.060 0.000 2.561 779 F HA 0.939 5.471 4.527 0.008 0.000 0.321 779 F C -1.238 174.563 175.800 0.002 0.000 1.065 779 F CA -1.482 56.453 58.000 -0.107 0.000 0.934 779 F CB 1.355 40.187 39.000 -0.281 0.000 1.215 779 F HN 0.658 nan 8.300 nan 0.000 0.471 780 L N 2.772 124.166 121.223 0.286 0.000 2.516 780 L HA 0.557 4.903 4.340 0.009 0.000 0.267 780 L C -0.406 176.636 176.870 0.288 0.000 0.957 780 L CA -0.170 54.804 54.840 0.224 0.000 0.860 780 L CB 1.715 43.846 42.059 0.119 0.000 1.265 780 L HN 1.058 nan 8.230 nan 0.000 0.403 781 T N 3.039 117.781 114.554 0.313 0.000 2.899 781 T HA 0.699 5.054 4.350 0.009 0.000 0.284 781 T C -2.391 172.409 174.700 0.167 0.000 1.004 781 T CA -1.416 60.847 62.100 0.272 0.000 1.043 781 T CB 1.119 70.111 68.868 0.207 0.000 1.013 781 T HN 0.588 nan 8.240 nan 0.000 0.518 782 P HA 0.347 nan 4.420 nan 0.000 0.279 782 P C -2.857 174.485 177.300 0.069 0.000 1.282 782 P CA -1.912 61.248 63.100 0.100 0.000 0.788 782 P CB -0.941 30.825 31.700 0.109 0.000 1.139 783 P HA 0.262 nan 4.420 nan 0.000 0.275 783 P C -0.414 176.925 177.300 0.064 0.000 1.276 783 P CA 0.391 63.551 63.100 0.101 0.000 0.782 783 P CB -0.257 31.508 31.700 0.108 0.000 0.851 784 I N 6.933 127.528 120.570 0.041 0.000 2.352 784 I HA 0.267 4.443 4.170 0.009 0.000 0.290 784 I C -1.781 174.431 176.117 0.158 0.000 1.036 784 I CA -2.298 59.000 61.300 -0.004 0.000 1.336 784 I CB 1.009 38.868 38.000 -0.235 0.000 1.407 784 I HN 0.180 nan 8.210 nan 0.000 0.497 785 P HA 0.363 nan 4.420 nan 0.000 0.282 785 P C -1.180 176.273 177.300 0.256 0.000 1.249 785 P CA -0.184 62.983 63.100 0.112 0.000 0.806 785 P CB 1.053 32.791 31.700 0.063 0.000 0.984 786 F N -1.891 118.101 119.950 0.070 0.000 2.645 786 F HA 0.754 5.287 4.527 0.010 0.000 0.310 786 F C -1.220 174.660 175.800 0.134 0.000 1.102 786 F CA -0.892 57.166 58.000 0.095 0.000 0.952 786 F CB 1.074 40.128 39.000 0.089 0.000 1.326 786 F HN 0.096 nan 8.300 nan 0.000 0.456 787 T N 1.590 116.330 114.554 0.310 0.000 2.893 787 T HA 0.682 5.037 4.350 0.009 0.000 0.293 787 T C -1.720 173.191 174.700 0.352 0.000 1.027 787 T CA -0.699 61.506 62.100 0.176 0.000 0.988 787 T CB 1.765 70.683 68.868 0.083 0.000 1.043 787 T HN 0.850 nan 8.240 nan 0.000 0.461 788 Y N 0.419 120.811 120.300 0.154 0.000 2.670 788 Y HA 0.807 5.363 4.550 0.010 0.000 0.334 788 Y C -1.913 174.056 175.900 0.115 0.000 1.185 788 Y CA -1.806 56.384 58.100 0.149 0.000 1.053 788 Y CB 0.673 39.248 38.460 0.192 0.000 1.298 788 Y HN 0.521 nan 8.280 nan 0.000 0.459 789 L N 2.564 123.921 121.223 0.222 0.000 2.276 789 L HA 0.822 5.167 4.340 0.009 0.000 0.286 789 L C 0.307 177.293 176.870 0.193 0.000 1.061 789 L CA 0.403 55.322 54.840 0.132 0.000 0.807 789 L CB 0.744 42.904 42.059 0.169 0.000 1.177 789 L HN 1.005 nan 8.230 nan 0.000 0.429 790 G N 2.785 111.631 108.800 0.076 0.000 2.671 790 G HA2 0.242 4.207 3.960 0.009 0.000 0.275 790 G HA3 0.242 4.207 3.960 0.009 0.000 0.275 790 G C -1.184 173.759 174.900 0.071 0.000 1.368 790 G CA -0.535 44.649 45.100 0.140 0.000 1.044 790 G HN 0.425 nan 8.290 nan 0.000 0.543 791 Y N 0.300 120.544 120.300 -0.095 0.000 2.511 791 Y HA 0.399 4.954 4.550 0.008 0.000 0.332 791 Y C 0.279 176.123 175.900 -0.093 0.000 1.177 791 Y CA 0.305 58.300 58.100 -0.174 0.000 1.422 791 Y CB 0.466 38.859 38.460 -0.113 0.000 1.271 791 Y HN 0.514 nan 8.280 nan 0.000 0.550 792 Y N -0.932 119.427 120.300 0.098 0.000 2.677 792 Y HA 0.717 5.272 4.550 0.009 0.000 0.334 792 Y C -0.790 175.156 175.900 0.078 0.000 1.154 792 Y CA -1.889 56.246 58.100 0.059 0.000 1.070 792 Y CB 0.573 39.047 38.460 0.023 0.000 1.294 792 Y HN 0.350 nan 8.280 nan 0.000 0.475 793 Q N 0.000 120.016 119.800 0.360 0.000 2.315 793 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 793 Q CA 0.000 55.962 55.803 0.266 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