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 1aw7_1_D DATA FIRST_RESID 601 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHALTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 601 S HA 0.000 nan 4.470 nan 0.000 0.327 601 S C 0.000 174.629 174.600 0.049 0.000 1.055 601 S CA 0.000 58.224 58.200 0.040 0.000 1.107 601 S CB 0.000 63.220 63.200 0.033 0.000 0.593 602 T N 1.385 115.972 114.554 0.055 0.000 2.940 602 T HA 0.698 5.048 4.350 0.000 0.000 0.288 602 T C -0.033 174.698 174.700 0.051 0.000 1.033 602 T CA -0.920 61.218 62.100 0.064 0.000 1.033 602 T CB 0.842 69.760 68.868 0.084 0.000 1.079 602 T HN 0.761 nan 8.240 nan 0.000 0.496 603 N N 0.489 119.219 118.700 0.049 0.000 2.408 603 N HA 0.188 4.928 4.740 0.000 0.000 0.260 603 N C 0.372 175.902 175.510 0.033 0.000 1.242 603 N CA -0.680 52.392 53.050 0.037 0.000 0.959 603 N CB 0.088 38.595 38.487 0.033 0.000 1.201 603 N HN 0.536 nan 8.380 nan 0.000 0.511 604 D N -0.540 119.875 120.400 0.025 0.000 2.190 604 D HA -0.225 4.415 4.640 0.000 0.000 0.200 604 D C 1.233 177.541 176.300 0.014 0.000 0.992 604 D CA 1.364 55.377 54.000 0.021 0.000 0.854 604 D CB -0.306 40.505 40.800 0.017 0.000 0.936 604 D HN 0.757 nan 8.370 nan 0.000 0.462 605 N N 0.721 119.427 118.700 0.010 0.000 2.120 605 N HA -0.145 4.595 4.740 0.000 0.000 0.188 605 N C 1.662 177.160 175.510 -0.020 0.000 1.024 605 N CA 0.880 53.929 53.050 -0.002 0.000 0.852 605 N CB -0.112 38.378 38.487 0.005 0.000 1.003 605 N HN 0.014 nan 8.380 nan 0.000 0.424 606 I N 0.723 121.291 120.570 -0.004 0.000 2.353 606 I HA -0.132 4.038 4.170 0.000 0.000 0.248 606 I C 1.929 178.029 176.117 -0.029 0.000 1.119 606 I CA 1.062 62.345 61.300 -0.027 0.000 1.417 606 I CB -0.909 37.135 38.000 0.073 0.000 1.078 606 I HN 0.279 nan 8.210 nan 0.000 0.421 607 K N 0.576 120.987 120.400 0.018 0.000 2.147 607 K HA -0.182 4.138 4.320 0.000 0.000 0.205 607 K C 1.602 178.222 176.600 0.034 0.000 1.049 607 K CA 1.218 57.529 56.287 0.038 0.000 0.936 607 K CB -0.066 32.460 32.500 0.043 0.000 0.722 607 K HN 0.260 nan 8.250 nan 0.000 0.446 608 D N 1.077 121.487 120.400 0.015 0.000 2.117 608 D HA -0.109 4.531 4.640 0.000 0.000 0.198 608 D C 1.876 178.205 176.300 0.047 0.000 0.982 608 D CA 0.923 54.942 54.000 0.032 0.000 0.828 608 D CB -0.103 40.704 40.800 0.011 0.000 0.967 608 D HN 0.109 nan 8.370 nan 0.000 0.464 609 L N 0.055 121.245 121.223 -0.055 0.000 2.093 609 L HA -0.129 4.211 4.340 0.000 0.000 0.208 609 L C 2.330 179.235 176.870 0.058 0.000 1.085 609 L CA 0.358 55.147 54.840 -0.086 0.000 0.755 609 L CB -0.271 41.424 42.059 -0.606 0.000 0.904 609 L HN 0.091 nan 8.230 nan 0.000 0.435 610 L N 0.004 121.228 121.223 0.002 0.000 2.027 610 L HA -0.208 4.133 4.340 0.000 0.000 0.206 610 L C 2.012 179.009 176.870 0.211 0.000 1.074 610 L CA 1.885 56.848 54.840 0.205 0.000 0.745 610 L CB -0.639 41.533 42.059 0.189 0.000 0.898 610 L HN 0.152 nan 8.230 nan 0.000 0.433 611 D N -1.028 119.462 120.400 0.150 0.000 2.104 611 D HA -0.281 4.359 4.640 0.000 0.000 0.194 611 D C 1.843 178.215 176.300 0.121 0.000 0.994 611 D CA 1.478 55.551 54.000 0.121 0.000 0.830 611 D CB -0.487 40.378 40.800 0.108 0.000 0.959 611 D HN 0.566 nan 8.370 nan 0.000 0.452 612 W N 0.674 121.958 121.300 -0.028 0.000 2.333 612 W HA -0.263 4.397 4.660 0.000 0.000 0.316 612 W C 1.275 177.690 176.519 -0.172 0.000 1.215 612 W CA 1.111 58.363 57.345 -0.154 0.000 1.278 612 W CB -0.558 28.732 29.460 -0.284 0.000 1.154 612 W HN 0.071 nan 8.180 nan 0.000 0.486 613 Y N 0.833 121.259 120.300 0.209 0.000 2.578 613 Y HA -0.073 4.477 4.550 0.000 0.000 0.297 613 Y C 2.096 178.075 175.900 0.132 0.000 1.176 613 Y CA 1.282 59.487 58.100 0.176 0.000 1.315 613 Y CB -0.509 38.181 38.460 0.382 0.000 1.031 613 Y HN -0.052 nan 8.280 nan 0.000 0.524 614 S N -2.343 113.453 115.700 0.159 0.000 2.855 614 S HA 0.103 4.573 4.470 0.000 0.000 0.249 614 S C 0.673 175.266 174.600 -0.012 0.000 1.033 614 S CA -0.023 58.257 58.200 0.134 0.000 1.038 614 S CB -0.428 62.865 63.200 0.155 0.000 0.960 614 S HN 0.167 nan 8.310 nan 0.000 0.548 615 S N 0.577 116.190 115.700 -0.145 0.000 2.574 615 S HA 0.624 5.094 4.470 0.000 0.000 0.242 615 S C 1.186 175.611 174.600 -0.291 0.000 0.982 615 S CA -0.065 58.014 58.200 -0.202 0.000 0.977 615 S CB -0.468 62.595 63.200 -0.228 0.000 0.814 615 S HN 1.513 nan 8.310 nan 0.000 0.464 616 G N 1.360 109.977 108.800 -0.305 0.000 2.697 616 G HA2 0.027 3.987 3.960 0.000 0.000 0.240 616 G HA3 0.027 3.987 3.960 0.000 0.000 0.240 616 G C -0.284 174.294 174.900 -0.536 0.000 1.346 616 G CA -0.230 44.648 45.100 -0.371 0.000 0.887 616 G HN 1.889 nan 8.290 nan 0.000 0.569 617 S N -1.047 114.353 115.700 -0.501 0.000 2.588 617 S HA 0.657 5.127 4.470 0.000 0.000 0.269 617 S C -1.760 172.616 174.600 -0.374 0.000 1.157 617 S CA -0.307 57.537 58.200 -0.593 0.000 0.824 617 S CB 2.501 65.075 63.200 -1.043 0.000 1.126 617 S HN 0.867 nan 8.310 nan 0.000 0.464 618 D N 1.635 121.854 120.400 -0.302 0.000 2.193 618 D HA 0.516 5.156 4.640 0.000 0.000 0.244 618 D C -0.839 175.333 176.300 -0.213 0.000 1.064 618 D CA 0.014 53.844 54.000 -0.283 0.000 0.845 618 D CB 1.857 42.526 40.800 -0.219 0.000 1.148 618 D HN 0.553 nan 8.370 nan 0.000 0.464 619 T N 2.534 116.877 114.554 -0.353 0.000 2.791 619 T HA 0.440 4.791 4.350 0.000 0.000 0.288 619 T C -0.604 173.846 174.700 -0.417 0.000 0.999 619 T CA -0.441 61.529 62.100 -0.218 0.000 0.952 619 T CB 0.212 69.014 68.868 -0.110 0.000 0.938 619 T HN 0.094 nan 8.240 nan 0.000 0.444 620 F N 2.186 122.141 119.950 0.010 0.000 2.556 620 F HA 0.556 5.083 4.527 0.000 0.000 0.314 620 F C 0.671 176.475 175.800 0.005 0.000 1.106 620 F CA -0.870 57.132 58.000 0.005 0.000 0.911 620 F CB 2.183 41.183 39.000 0.001 0.000 1.190 620 F HN 0.459 nan 8.300 nan 0.000 0.448 621 T N -0.233 114.448 114.554 0.211 0.000 2.856 621 T HA 0.394 4.744 4.350 0.000 0.000 0.283 621 T C -0.322 174.426 174.700 0.081 0.000 1.008 621 T CA -0.881 61.285 62.100 0.109 0.000 0.997 621 T CB 1.396 70.306 68.868 0.071 0.000 0.992 621 T HN 0.580 nan 8.240 nan 0.000 0.454 622 N N 0.734 119.454 118.700 0.032 0.000 2.756 622 N HA -0.143 4.597 4.740 0.000 0.000 0.248 622 N C -0.136 175.364 175.510 -0.016 0.000 1.062 622 N CA 0.682 53.732 53.050 -0.000 0.000 0.696 622 N CB -1.617 36.874 38.487 0.008 0.000 0.946 622 N HN 0.721 nan 8.380 nan 0.000 0.548 623 S N 0.333 116.013 115.700 -0.033 0.000 2.634 623 S HA 0.261 4.732 4.470 0.000 0.000 0.261 623 S C 0.602 175.150 174.600 -0.086 0.000 1.271 623 S CA -0.408 57.747 58.200 -0.076 0.000 0.985 623 S CB 1.862 65.001 63.200 -0.102 0.000 0.968 623 S HN 0.350 nan 8.310 nan 0.000 0.568 624 E N 0.702 120.849 120.200 -0.089 0.000 2.224 624 E HA 0.401 4.751 4.350 0.000 0.000 0.265 624 E C -1.411 175.146 176.600 -0.072 0.000 0.878 624 E CA -0.605 55.751 56.400 -0.074 0.000 0.759 624 E CB 1.139 30.806 29.700 -0.055 0.000 1.164 624 E HN 0.321 nan 8.360 nan 0.000 0.414 625 V N 6.231 126.104 119.914 -0.069 0.000 2.585 625 V HA -0.012 4.108 4.120 0.000 0.000 0.296 625 V C 1.162 177.241 176.094 -0.026 0.000 1.035 625 V CA 0.531 62.806 62.300 -0.042 0.000 1.084 625 V CB 0.859 32.676 31.823 -0.009 0.000 0.953 625 V HN 0.830 nan 8.190 nan 0.000 0.483 626 L N 2.051 123.259 121.223 -0.025 0.000 2.500 626 L HA 0.431 4.771 4.340 0.000 0.000 0.219 626 L C 0.230 177.094 176.870 -0.010 0.000 1.057 626 L CA 0.453 55.280 54.840 -0.021 0.000 0.854 626 L CB 0.461 42.500 42.059 -0.033 0.000 1.078 626 L HN 0.747 nan 8.230 nan 0.000 0.480 627 D N -0.715 119.683 120.400 -0.003 0.000 2.787 627 D HA 0.200 4.840 4.640 0.000 0.000 0.215 627 D C -1.541 174.766 176.300 0.012 0.000 1.246 627 D CA -0.367 53.635 54.000 0.003 0.000 0.798 627 D CB 1.280 42.080 40.800 -0.000 0.000 1.649 627 D HN -0.174 nan 8.370 nan 0.000 0.507 628 N N 2.349 121.055 118.700 0.010 0.000 2.609 628 N HA 0.384 5.124 4.740 0.000 0.000 0.268 628 N C -1.085 174.422 175.510 -0.005 0.000 1.106 628 N CA -0.274 52.778 53.050 0.004 0.000 0.823 628 N CB 1.348 39.837 38.487 0.004 0.000 1.263 628 N HN 0.245 nan 8.380 nan 0.000 0.533 629 S N 1.378 117.081 115.700 0.004 0.000 2.307 629 S HA 0.363 4.833 4.470 0.000 0.000 0.252 629 S C -0.030 174.568 174.600 -0.003 0.000 1.204 629 S CA -0.456 57.746 58.200 0.004 0.000 1.018 629 S CB 0.192 63.402 63.200 0.016 0.000 1.077 629 S HN 0.477 nan 8.310 nan 0.000 0.454 630 L N 2.170 123.397 121.223 0.006 0.000 2.356 630 L HA 0.466 4.806 4.340 0.000 0.000 0.282 630 L C 0.969 177.852 176.870 0.022 0.000 1.132 630 L CA 0.485 55.327 54.840 0.003 0.000 0.923 630 L CB -0.724 41.337 42.059 0.003 0.000 1.278 630 L HN 0.843 nan 8.230 nan 0.000 0.436 631 G N 2.806 111.619 108.800 0.022 0.000 2.305 631 G HA2 -0.232 3.728 3.960 0.000 0.000 0.287 631 G HA3 -0.232 3.728 3.960 0.000 0.000 0.287 631 G C 0.111 175.112 174.900 0.168 0.000 1.036 631 G CA 0.612 45.764 45.100 0.087 0.000 0.887 631 G HN 1.132 nan 8.290 nan 0.000 0.505 632 S N -1.360 114.431 115.700 0.152 0.000 2.537 632 S HA 0.824 5.294 4.470 0.000 0.000 0.271 632 S C -0.775 173.913 174.600 0.146 0.000 1.148 632 S CA -0.713 57.593 58.200 0.177 0.000 0.868 632 S CB 2.057 65.315 63.200 0.097 0.000 1.115 632 S HN 0.609 nan 8.310 nan 0.000 0.461 633 M N 2.226 121.935 119.600 0.181 0.000 2.518 633 M HA 0.531 5.011 4.480 0.000 0.000 0.300 633 M C -0.643 175.698 176.300 0.069 0.000 1.175 633 M CA -0.527 54.844 55.300 0.118 0.000 0.890 633 M CB 2.860 35.560 32.600 0.166 0.000 1.710 633 M HN 0.802 nan 8.290 nan 0.000 0.453 634 R N 2.453 122.966 120.500 0.021 0.000 2.393 634 R HA 0.789 5.129 4.340 0.000 0.000 0.315 634 R C -1.780 174.499 176.300 -0.035 0.000 0.952 634 R CA -0.290 55.797 56.100 -0.022 0.000 0.842 634 R CB 1.156 31.440 30.300 -0.026 0.000 1.163 634 R HN 0.686 nan 8.270 nan 0.000 0.450 635 I N 2.977 123.508 120.570 -0.066 0.000 2.647 635 I HA 0.326 4.496 4.170 0.000 0.000 0.295 635 I C -0.733 175.308 176.117 -0.126 0.000 1.078 635 I CA -0.885 60.366 61.300 -0.081 0.000 1.048 635 I CB 2.405 40.367 38.000 -0.065 0.000 1.239 635 I HN 0.405 nan 8.210 nan 0.000 0.421 636 K N 4.955 125.282 120.400 -0.121 0.000 2.213 636 K HA 0.424 4.744 4.320 0.000 0.000 0.270 636 K C -0.793 175.700 176.600 -0.178 0.000 1.002 636 K CA -0.567 55.636 56.287 -0.141 0.000 0.868 636 K CB 0.873 33.313 32.500 -0.098 0.000 1.093 636 K HN 0.491 nan 8.250 nan 0.000 0.454 637 N N 1.116 119.658 118.700 -0.262 0.000 2.482 637 N HA 0.050 4.790 4.740 0.000 0.000 0.279 637 N C 0.744 176.143 175.510 -0.185 0.000 1.182 637 N CA -0.151 52.683 53.050 -0.360 0.000 0.969 637 N CB 1.586 39.537 38.487 -0.893 0.000 1.201 637 N HN 0.731 nan 8.380 nan 0.000 0.523 638 T N -2.773 111.731 114.554 -0.083 0.000 2.996 638 T HA -0.176 4.174 4.350 0.000 0.000 0.271 638 T C 0.708 175.423 174.700 0.025 0.000 1.126 638 T CA 1.107 63.209 62.100 0.003 0.000 1.103 638 T CB -0.216 68.688 68.868 0.059 0.000 0.870 638 T HN 0.605 nan 8.240 nan 0.000 0.528 639 D N 0.180 120.596 120.400 0.027 0.000 2.369 639 D HA 0.251 4.892 4.640 0.000 0.000 0.211 639 D C 1.582 177.899 176.300 0.030 0.000 1.077 639 D CA 0.404 54.445 54.000 0.068 0.000 0.842 639 D CB -0.472 40.428 40.800 0.167 0.000 0.947 639 D HN 0.547 nan 8.370 nan 0.000 0.509 640 G N 0.432 109.217 108.800 -0.024 0.000 2.175 640 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 640 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 640 G C 0.404 175.273 174.900 -0.052 0.000 0.982 640 G CA 0.349 45.431 45.100 -0.029 0.000 0.641 640 G HN 0.765 nan 8.290 nan 0.000 0.527 641 S N 0.121 115.771 115.700 -0.083 0.000 2.669 641 S HA 0.820 5.290 4.470 0.000 0.000 0.270 641 S C 0.045 174.495 174.600 -0.249 0.000 1.225 641 S CA -0.755 57.352 58.200 -0.156 0.000 0.991 641 S CB 1.970 65.082 63.200 -0.147 0.000 0.987 641 S HN 0.463 nan 8.310 nan 0.000 0.552 642 I N 1.495 121.870 120.570 -0.325 0.000 2.465 642 I HA 0.398 4.568 4.170 0.000 0.000 0.291 642 I C -0.276 175.626 176.117 -0.358 0.000 1.014 642 I CA -0.478 60.651 61.300 -0.285 0.000 1.093 642 I CB 1.640 39.498 38.000 -0.236 0.000 1.267 642 I HN 0.679 nan 8.210 nan 0.000 0.431 643 S N 6.662 122.211 115.700 -0.251 0.000 2.451 643 S HA 0.642 5.112 4.470 0.000 0.000 0.301 643 S C -0.198 174.298 174.600 -0.175 0.000 1.116 643 S CA -0.626 57.452 58.200 -0.205 0.000 1.093 643 S CB 1.560 64.710 63.200 -0.083 0.000 1.017 643 S HN 0.337 nan 8.310 nan 0.000 0.482 644 L N 4.280 125.369 121.223 -0.223 0.000 2.264 644 L HA 0.527 4.867 4.340 0.000 0.000 0.287 644 L C -0.719 176.135 176.870 -0.026 0.000 1.039 644 L CA -0.281 54.496 54.840 -0.104 0.000 0.829 644 L CB 0.378 42.380 42.059 -0.094 0.000 1.211 644 L HN 0.494 nan 8.230 nan 0.000 0.427 645 I N 5.089 125.674 120.570 0.024 0.000 2.354 645 I HA 0.405 4.575 4.170 0.000 0.000 0.292 645 I C 0.277 176.367 176.117 -0.044 0.000 0.989 645 I CA -0.673 60.619 61.300 -0.014 0.000 1.188 645 I CB 1.759 39.791 38.000 0.052 0.000 1.342 645 I HN 0.537 nan 8.210 nan 0.000 0.457 646 I N 2.051 122.501 120.570 -0.201 0.000 2.664 646 I HA 0.541 4.712 4.170 0.000 0.000 0.308 646 I C -1.398 174.406 176.117 -0.520 0.000 0.984 646 I CA -0.325 60.879 61.300 -0.160 0.000 1.213 646 I CB 1.621 39.568 38.000 -0.088 0.000 1.379 646 I HN 0.343 nan 8.210 nan 0.000 0.501 647 F N 4.108 124.022 119.950 -0.060 0.000 2.824 647 F HA 0.398 4.926 4.527 0.000 0.000 0.375 647 F C -1.847 173.924 175.800 -0.047 0.000 1.190 647 F CA -1.268 56.676 58.000 -0.094 0.000 1.180 647 F CB 1.274 40.151 39.000 -0.204 0.000 1.477 647 F HN 0.401 nan 8.300 nan 0.000 0.542 648 P HA 0.022 nan 4.420 nan 0.000 0.249 648 P C 0.354 177.702 177.300 0.080 0.000 1.229 648 P CA 0.429 63.563 63.100 0.057 0.000 0.788 648 P CB 0.597 32.315 31.700 0.030 0.000 1.072 649 S N 1.643 117.425 115.700 0.136 0.000 2.525 649 S HA 0.409 4.879 4.470 0.000 0.000 0.290 649 S C -1.628 172.949 174.600 -0.040 0.000 1.152 649 S CA -1.729 56.531 58.200 0.099 0.000 1.072 649 S CB 1.153 64.519 63.200 0.277 0.000 1.027 649 S HN -0.116 nan 8.310 nan 0.000 0.500 650 P HA 0.046 nan 4.420 nan 0.000 0.237 650 P C -0.056 176.939 177.300 -0.507 0.000 1.178 650 P CA 0.666 63.507 63.100 -0.432 0.000 0.766 650 P CB -0.154 31.210 31.700 -0.560 0.000 0.876 651 Y N -2.112 118.285 120.300 0.161 0.000 2.449 651 Y HA 0.225 4.775 4.550 0.000 0.000 0.254 651 Y C 0.669 176.727 175.900 0.264 0.000 1.140 651 Y CA -0.460 57.746 58.100 0.176 0.000 1.272 651 Y CB -0.066 38.492 38.460 0.163 0.000 1.114 651 Y HN -0.127 nan 8.280 nan 0.000 0.525 652 Y N 0.273 120.689 120.300 0.192 0.000 2.400 652 Y HA 0.639 5.189 4.550 0.000 0.000 0.335 652 Y C -1.234 174.763 175.900 0.162 0.000 1.066 652 Y CA -1.934 56.283 58.100 0.196 0.000 1.285 652 Y CB 1.098 39.730 38.460 0.287 0.000 1.103 652 Y HN -0.219 nan 8.280 nan 0.000 0.490 653 S N 8.205 123.905 115.700 0.000 0.000 2.774 653 S HA 0.592 5.062 4.470 0.000 0.000 0.297 653 S C -2.682 171.740 174.600 -0.295 0.000 1.143 653 S CA -1.247 56.808 58.200 -0.241 0.000 1.090 653 S CB 0.658 63.793 63.200 -0.109 0.000 1.019 653 S HN 0.549 nan 8.310 nan 0.000 0.482 654 P HA 0.227 nan 4.420 nan 0.000 0.267 654 P C -0.164 176.952 177.300 -0.306 0.000 1.200 654 P CA -0.207 62.676 63.100 -0.360 0.000 0.772 654 P CB 0.600 32.084 31.700 -0.361 0.000 0.855 655 A N 1.662 124.235 122.820 -0.411 0.000 2.387 655 A HA 0.242 4.562 4.320 0.000 0.000 0.234 655 A C 0.204 177.616 177.584 -0.285 0.000 1.253 655 A CA -0.268 51.575 52.037 -0.323 0.000 0.894 655 A CB -0.758 18.066 19.000 -0.293 0.000 0.963 655 A HN 0.431 nan 8.150 nan 0.000 0.508 656 F N 1.507 121.415 119.950 -0.071 0.000 2.553 656 F HA 0.355 4.882 4.527 0.000 0.000 0.356 656 F C 1.403 177.175 175.800 -0.046 0.000 1.142 656 F CA 0.799 58.770 58.000 -0.048 0.000 1.322 656 F CB 0.582 39.556 39.000 -0.043 0.000 1.126 656 F HN 0.153 nan 8.300 nan 0.000 0.599 657 T N -0.888 113.760 114.554 0.157 0.000 2.942 657 T HA 0.348 4.698 4.350 0.000 0.000 0.289 657 T C -0.497 174.242 174.700 0.065 0.000 1.044 657 T CA -1.415 60.730 62.100 0.074 0.000 1.023 657 T CB 1.432 70.323 68.868 0.038 0.000 1.123 657 T HN 0.636 nan 8.240 nan 0.000 0.512 658 K N 0.241 120.661 120.400 0.034 0.000 2.513 658 K HA 0.156 4.476 4.320 0.000 0.000 0.275 658 K C 1.469 178.079 176.600 0.017 0.000 1.025 658 K CA 1.645 57.942 56.287 0.018 0.000 1.125 658 K CB -0.893 31.612 32.500 0.009 0.000 0.843 658 K HN 1.213 nan 8.250 nan 0.000 0.486 659 G N 2.744 111.547 108.800 0.005 0.000 2.241 659 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 659 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 659 G C -0.067 174.834 174.900 0.001 0.000 0.998 659 G CA 0.261 45.361 45.100 0.001 0.000 0.621 659 G HN 0.690 nan 8.290 nan 0.000 0.519 660 E N 1.011 121.220 120.200 0.016 0.000 2.383 660 E HA 0.383 4.733 4.350 0.000 0.000 0.264 660 E C 0.096 176.660 176.600 -0.061 0.000 1.050 660 E CA -0.280 56.132 56.400 0.019 0.000 0.896 660 E CB 0.427 30.195 29.700 0.112 0.000 0.982 660 E HN -0.014 nan 8.360 nan 0.000 0.424 661 K N 1.847 122.205 120.400 -0.071 0.000 2.234 661 K HA 0.280 4.600 4.320 0.000 0.000 0.282 661 K C -0.428 176.029 176.600 -0.239 0.000 1.039 661 K CA -0.357 55.863 56.287 -0.111 0.000 0.928 661 K CB 1.026 33.494 32.500 -0.054 0.000 1.039 661 K HN 0.373 nan 8.250 nan 0.000 0.470 662 V N -1.226 118.535 119.914 -0.256 0.000 3.078 662 V HA 0.590 4.710 4.120 0.000 0.000 0.311 662 V C -0.769 175.246 176.094 -0.131 0.000 1.138 662 V CA -1.097 60.999 62.300 -0.339 0.000 1.007 662 V CB 2.572 34.097 31.823 -0.497 0.000 1.045 662 V HN 0.463 nan 8.190 nan 0.000 0.432 663 D N 2.097 122.452 120.400 -0.075 0.000 2.256 663 D HA 0.687 5.327 4.640 0.000 0.000 0.246 663 D C -0.749 175.594 176.300 0.072 0.000 1.042 663 D CA -0.073 53.941 54.000 0.023 0.000 0.841 663 D CB 2.088 42.904 40.800 0.026 0.000 1.223 663 D HN 0.625 nan 8.370 nan 0.000 0.470 664 L N 2.188 123.492 121.223 0.133 0.000 2.341 664 L HA 0.480 4.820 4.340 0.000 0.000 0.278 664 L C -0.457 176.513 176.870 0.166 0.000 1.005 664 L CA -0.765 54.181 54.840 0.176 0.000 0.818 664 L CB 1.289 43.494 42.059 0.243 0.000 1.259 664 L HN 0.166 nan 8.230 nan 0.000 0.418 665 N N 1.071 119.882 118.700 0.185 0.000 2.675 665 N HA 0.406 5.146 4.740 0.000 0.000 0.254 665 N C -0.840 174.905 175.510 0.393 0.000 1.224 665 N CA -0.204 52.997 53.050 0.252 0.000 0.777 665 N CB 1.996 40.584 38.487 0.167 0.000 1.256 665 N HN 0.538 nan 8.380 nan 0.000 0.531 666 T N -0.198 114.519 114.554 0.273 0.000 2.778 666 T HA 0.506 4.856 4.350 0.000 0.000 0.293 666 T C -1.612 173.056 174.700 -0.054 0.000 1.144 666 T CA -0.547 61.689 62.100 0.226 0.000 1.010 666 T CB 1.197 70.157 68.868 0.154 0.000 1.325 666 T HN 0.094 nan 8.240 nan 0.000 0.515 667 K N 1.507 121.882 120.400 -0.041 0.000 2.318 667 K HA 0.534 4.854 4.320 0.000 0.000 0.249 667 K C -0.514 176.027 176.600 -0.099 0.000 0.942 667 K CA -0.914 55.239 56.287 -0.222 0.000 0.808 667 K CB 1.826 34.123 32.500 -0.338 0.000 1.189 667 K HN 0.480 nan 8.250 nan 0.000 0.428 668 R N 0.615 121.024 120.500 -0.152 0.000 2.490 668 R HA 0.055 4.395 4.340 0.000 0.000 0.280 668 R C 1.111 177.460 176.300 0.081 0.000 1.077 668 R CA 0.002 56.087 56.100 -0.024 0.000 1.065 668 R CB 0.415 30.693 30.300 -0.037 0.000 1.003 668 R HN 0.733 nan 8.270 nan 0.000 0.470 669 T N -1.047 113.595 114.554 0.146 0.000 3.060 669 T HA 0.076 4.427 4.350 0.000 0.000 0.249 669 T C 0.287 175.058 174.700 0.119 0.000 1.079 669 T CA 0.010 62.220 62.100 0.183 0.000 1.013 669 T CB -0.007 68.921 68.868 0.099 0.000 0.975 669 T HN 0.695 nan 8.240 nan 0.000 0.518 670 K N -0.327 120.134 120.400 0.103 0.000 2.642 670 K HA 0.401 4.722 4.320 0.000 0.000 0.290 670 K C -1.505 175.154 176.600 0.099 0.000 1.006 670 K CA -1.220 55.095 56.287 0.046 0.000 0.869 670 K CB 1.074 33.526 32.500 -0.080 0.000 1.499 670 K HN -0.095 nan 8.250 nan 0.000 0.403 671 K N 1.486 121.929 120.400 0.072 0.000 2.472 671 K HA 0.071 4.391 4.320 0.000 0.000 0.280 671 K C -0.501 176.219 176.600 0.199 0.000 1.028 671 K CA 0.153 56.507 56.287 0.111 0.000 1.045 671 K CB 0.485 33.035 32.500 0.083 0.000 0.902 671 K HN 0.574 nan 8.250 nan 0.000 0.478 672 S N 3.178 118.973 115.700 0.158 0.000 2.563 672 S HA 0.017 4.487 4.470 0.000 0.000 0.284 672 S C -0.295 174.341 174.600 0.061 0.000 1.331 672 S CA -0.184 58.017 58.200 0.002 0.000 1.047 672 S CB 0.707 63.743 63.200 -0.275 0.000 0.859 672 S HN 0.520 nan 8.310 nan 0.000 0.514 673 Q N 0.701 120.492 119.800 -0.016 0.000 2.495 673 Q HA 0.383 4.723 4.340 0.000 0.000 0.287 673 Q C -1.214 174.814 176.000 0.047 0.000 1.078 673 Q CA -0.837 55.048 55.803 0.136 0.000 0.793 673 Q CB 1.614 30.489 28.738 0.227 0.000 1.459 673 Q HN 0.666 nan 8.270 nan 0.000 0.422 674 H N 1.040 120.245 119.070 0.226 0.000 2.458 674 H HA 0.283 4.839 4.556 0.000 0.000 0.330 674 H C -0.085 175.302 175.328 0.098 0.000 1.111 674 H CA -0.041 56.112 56.048 0.174 0.000 1.245 674 H CB 1.769 31.608 29.762 0.129 0.000 1.456 674 H HN 0.707 nan 8.280 nan 0.000 0.488 675 T N -0.897 113.770 114.554 0.188 0.000 2.847 675 T HA 0.077 4.427 4.350 0.000 0.000 0.279 675 T C 1.485 176.247 174.700 0.104 0.000 0.984 675 T CA -0.351 61.816 62.100 0.112 0.000 0.988 675 T CB 0.846 69.752 68.868 0.064 0.000 1.040 675 T HN 0.552 nan 8.240 nan 0.000 0.528 676 S N 0.168 115.908 115.700 0.066 0.000 2.440 676 S HA -0.146 4.324 4.470 0.000 0.000 0.238 676 S C 1.252 175.872 174.600 0.034 0.000 1.010 676 S CA 1.040 59.266 58.200 0.044 0.000 0.972 676 S CB -0.792 62.426 63.200 0.030 0.000 0.774 676 S HN 0.920 nan 8.310 nan 0.000 0.501 677 E N 0.892 121.115 120.200 0.039 0.000 2.465 677 E HA 0.458 4.809 4.350 0.000 0.000 0.191 677 E C 1.230 177.855 176.600 0.041 0.000 1.053 677 E CA 0.184 56.602 56.400 0.029 0.000 0.869 677 E CB -0.435 29.279 29.700 0.022 0.000 0.977 677 E HN 0.494 nan 8.360 nan 0.000 0.483 678 G N 0.747 109.590 108.800 0.072 0.000 2.176 678 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 678 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 678 G C 0.334 175.355 174.900 0.201 0.000 0.979 678 G CA 0.272 45.438 45.100 0.110 0.000 0.641 678 G HN 0.315 nan 8.290 nan 0.000 0.530 679 T N 0.935 115.575 114.554 0.143 0.000 2.884 679 T HA 0.400 4.750 4.350 0.000 0.000 0.298 679 T C -0.323 174.437 174.700 0.101 0.000 0.998 679 T CA 0.041 62.196 62.100 0.091 0.000 1.124 679 T CB 1.350 70.225 68.868 0.012 0.000 0.931 679 T HN 0.252 nan 8.240 nan 0.000 0.531 680 Y N 4.536 124.718 120.300 -0.196 0.000 2.350 680 Y HA 0.386 4.936 4.550 0.000 0.000 0.340 680 Y C -0.430 175.156 175.900 -0.523 0.000 1.006 680 Y CA -1.759 56.064 58.100 -0.463 0.000 1.166 680 Y CB 0.168 38.383 38.460 -0.409 0.000 1.168 680 Y HN 0.375 nan 8.280 nan 0.000 0.502 681 I N 6.378 126.503 120.570 -0.743 0.000 2.441 681 I HA 0.260 4.430 4.170 0.000 0.000 0.295 681 I C -0.315 175.106 176.117 -1.159 0.000 0.994 681 I CA -0.855 59.930 61.300 -0.858 0.000 1.144 681 I CB 1.370 38.983 38.000 -0.645 0.000 1.314 681 I HN 0.532 nan 8.210 nan 0.000 0.445 682 H N 5.516 124.129 119.070 -0.762 0.000 2.492 682 H HA 0.462 5.018 4.556 0.000 0.000 0.345 682 H C -1.129 173.782 175.328 -0.695 0.000 1.136 682 H CA -0.619 55.070 56.048 -0.598 0.000 1.202 682 H CB 1.609 31.174 29.762 -0.329 0.000 1.524 682 H HN 0.267 nan 8.280 nan 0.000 0.506 683 F N 2.152 122.099 119.950 -0.005 0.000 2.347 683 F HA 0.327 4.854 4.527 0.001 0.000 0.366 683 F C 0.584 176.370 175.800 -0.022 0.000 1.107 683 F CA -0.500 57.483 58.000 -0.027 0.000 1.058 683 F CB 1.058 40.036 39.000 -0.037 0.000 1.236 683 F HN 0.321 nan 8.300 nan 0.000 0.456 684 Q N 2.724 122.568 119.800 0.072 0.000 2.495 684 Q HA 0.744 5.084 4.340 0.000 0.000 0.283 684 Q C -1.300 174.654 176.000 -0.076 0.000 1.097 684 Q CA -1.246 54.565 55.803 0.013 0.000 0.836 684 Q CB 3.569 32.311 28.738 0.006 0.000 1.426 684 Q HN 0.684 nan 8.270 nan 0.000 0.459 685 I N 0.073 120.566 120.570 -0.129 0.000 2.569 685 I HA 0.471 4.641 4.170 0.000 0.000 0.290 685 I C -0.547 175.397 176.117 -0.288 0.000 1.088 685 I CA 0.011 61.121 61.300 -0.317 0.000 1.047 685 I CB 1.686 39.422 38.000 -0.441 0.000 1.237 685 I HN 0.799 nan 8.210 nan 0.000 0.421 686 S N 4.509 119.885 115.700 -0.541 0.000 3.238 686 S HA -0.118 4.352 4.470 0.000 0.000 0.635 686 S C 0.706 175.389 174.600 0.139 0.000 2.771 686 S CA 1.425 59.477 58.200 -0.247 0.000 2.973 686 S CB -1.282 62.081 63.200 0.272 0.000 0.332 686 S HN 2.680 nan 8.310 nan 0.000 1.788 687 G N -1.017 108.041 108.800 0.429 0.000 2.171 687 G HA2 -0.073 3.887 3.960 0.000 0.000 0.238 687 G HA3 -0.073 3.887 3.960 0.000 0.000 0.238 687 G C -0.141 174.971 174.900 0.354 0.000 1.039 687 G CA 0.185 45.498 45.100 0.354 0.000 0.759 687 G HN 1.507 nan 8.290 nan 0.000 0.501 688 V N 1.109 121.340 119.914 0.529 0.000 2.487 688 V HA 0.877 4.998 4.120 0.000 0.000 0.298 688 V C 0.567 176.893 176.094 0.387 0.000 1.028 688 V CA 0.292 62.834 62.300 0.403 0.000 0.860 688 V CB 1.755 33.861 31.823 0.472 0.000 0.991 688 V HN 0.924 nan 8.190 nan 0.000 0.427 689 T N 0.917 115.599 114.554 0.213 0.000 2.804 689 T HA 0.536 4.886 4.350 0.000 0.000 0.290 689 T C -0.318 174.461 174.700 0.132 0.000 1.099 689 T CA -0.982 61.256 62.100 0.229 0.000 1.011 689 T CB 1.633 70.569 68.868 0.114 0.000 1.291 689 T HN 0.653 nan 8.240 nan 0.000 0.523 690 N N -0.401 118.439 118.700 0.234 0.000 2.317 690 N HA 0.234 4.974 4.740 0.000 0.000 0.245 690 N C 0.905 176.438 175.510 0.038 0.000 1.294 690 N CA 0.091 53.231 53.050 0.149 0.000 0.924 690 N CB -0.134 38.501 38.487 0.246 0.000 1.186 690 N HN 0.887 nan 8.380 nan 0.000 0.495 691 T N -4.620 109.946 114.554 0.020 0.000 3.163 691 T HA 0.096 4.446 4.350 0.000 0.000 0.252 691 T C 0.263 174.977 174.700 0.023 0.000 1.056 691 T CA -0.436 61.670 62.100 0.010 0.000 0.947 691 T CB -0.695 68.171 68.868 -0.004 0.000 1.016 691 T HN 0.632 nan 8.240 nan 0.000 0.554 692 E N 2.065 122.285 120.200 0.033 0.000 2.415 692 E HA 0.123 4.473 4.350 0.000 0.000 0.263 692 E C -0.239 176.372 176.600 0.018 0.000 0.995 692 E CA -0.169 56.247 56.400 0.027 0.000 0.915 692 E CB 0.419 30.137 29.700 0.030 0.000 0.951 692 E HN 0.200 nan 8.360 nan 0.000 0.449 693 K N 3.472 123.882 120.400 0.017 0.000 2.185 693 K HA 0.455 4.775 4.320 0.000 0.000 0.240 693 K C -0.125 176.483 176.600 0.014 0.000 0.983 693 K CA -0.761 55.536 56.287 0.017 0.000 0.873 693 K CB 1.000 33.512 32.500 0.019 0.000 1.118 693 K HN 0.480 nan 8.250 nan 0.000 0.441 694 L N 1.862 123.093 121.223 0.015 0.000 2.360 694 L HA 0.275 4.615 4.340 0.000 0.000 0.271 694 L C -1.227 175.650 176.870 0.011 0.000 1.057 694 L CA -1.879 52.967 54.840 0.011 0.000 0.803 694 L CB 0.955 43.021 42.059 0.012 0.000 1.207 694 L HN 0.386 nan 8.230 nan 0.000 0.445 695 P HA -0.057 nan 4.420 nan 0.000 0.217 695 P C -0.164 177.140 177.300 0.006 0.000 1.150 695 P CA 0.996 64.100 63.100 0.007 0.000 0.832 695 P CB 0.134 31.836 31.700 0.004 0.000 0.787 696 T N -4.741 109.816 114.554 0.005 0.000 2.900 696 T HA 0.514 4.864 4.350 0.000 0.000 0.303 696 T C -3.067 171.636 174.700 0.004 0.000 1.142 696 T CA -2.335 59.767 62.100 0.004 0.000 1.007 696 T CB 1.702 70.570 68.868 -0.001 0.000 1.156 696 T HN -0.232 nan 8.240 nan 0.000 0.490 697 P HA 0.414 nan 4.420 nan 0.000 0.270 697 P C -0.508 176.786 177.300 -0.011 0.000 1.223 697 P CA -0.526 62.577 63.100 0.005 0.000 0.785 697 P CB 0.440 32.136 31.700 -0.007 0.000 0.923 698 I N -2.716 117.848 120.570 -0.010 0.000 2.740 698 I HA 0.526 4.696 4.170 0.000 0.000 0.303 698 I C -0.476 175.591 176.117 -0.083 0.000 1.044 698 I CA -1.106 60.167 61.300 -0.045 0.000 1.064 698 I CB 2.539 40.513 38.000 -0.044 0.000 1.249 698 I HN 0.119 nan 8.210 nan 0.000 0.433 699 E N 5.275 125.382 120.200 -0.154 0.000 2.113 699 E HA 0.432 4.782 4.350 0.000 0.000 0.273 699 E C -1.178 175.190 176.600 -0.386 0.000 0.924 699 E CA -0.657 55.596 56.400 -0.245 0.000 0.764 699 E CB 2.014 31.577 29.700 -0.228 0.000 1.104 699 E HN 0.519 nan 8.360 nan 0.000 0.406 700 L N 5.926 126.962 121.223 -0.311 0.000 2.313 700 L HA 0.222 4.562 4.340 0.000 0.000 0.282 700 L C -1.854 174.674 176.870 -0.571 0.000 1.092 700 L CA -1.877 52.776 54.840 -0.313 0.000 0.831 700 L CB 0.241 42.240 42.059 -0.100 0.000 1.159 700 L HN 0.258 nan 8.230 nan 0.000 0.442 701 P HA 0.066 nan 4.420 nan 0.000 0.271 701 P C -0.728 176.499 177.300 -0.123 0.000 1.380 701 P CA -0.389 62.230 63.100 -0.802 0.000 0.992 701 P CB 0.876 32.234 31.700 -0.570 0.000 1.230 702 L N 4.514 125.811 121.223 0.125 0.000 2.265 702 L HA 0.339 4.679 4.340 0.000 0.000 0.288 702 L C 0.041 177.063 176.870 0.253 0.000 1.058 702 L CA 0.016 54.971 54.840 0.193 0.000 0.809 702 L CB 0.593 42.774 42.059 0.204 0.000 1.179 702 L HN 0.134 nan 8.230 nan 0.000 0.429 703 K N 4.996 125.488 120.400 0.153 0.000 2.263 703 K HA 0.524 4.844 4.320 0.000 0.000 0.272 703 K C -1.195 175.419 176.600 0.024 0.000 1.033 703 K CA -0.681 55.671 56.287 0.109 0.000 0.884 703 K CB 1.709 34.267 32.500 0.097 0.000 1.107 703 K HN 0.449 nan 8.250 nan 0.000 0.460 704 V N 2.908 122.802 119.914 -0.033 0.000 2.547 704 V HA 0.386 4.506 4.120 0.000 0.000 0.299 704 V C -0.355 175.659 176.094 -0.134 0.000 1.040 704 V CA -0.890 61.307 62.300 -0.172 0.000 0.913 704 V CB 1.662 33.206 31.823 -0.465 0.000 0.992 704 V HN 0.616 nan 8.190 nan 0.000 0.449 705 K N 2.440 122.744 120.400 -0.159 0.000 2.545 705 K HA 0.685 5.005 4.320 0.000 0.000 0.252 705 K C -1.541 174.966 176.600 -0.155 0.000 0.948 705 K CA -0.336 55.886 56.287 -0.107 0.000 0.827 705 K CB 1.840 34.291 32.500 -0.083 0.000 1.128 705 K HN 0.521 nan 8.250 nan 0.000 0.429 706 V N 4.840 124.682 119.914 -0.120 0.000 2.459 706 V HA 0.255 4.375 4.120 0.000 0.000 0.295 706 V C 0.111 176.160 176.094 -0.076 0.000 1.029 706 V CA -0.737 61.458 62.300 -0.174 0.000 0.874 706 V CB 1.395 33.147 31.823 -0.119 0.000 0.985 706 V HN 0.938 nan 8.190 nan 0.000 0.438 707 H N 3.621 122.670 119.070 -0.034 0.000 2.636 707 H HA -0.247 4.309 4.556 0.000 0.000 0.312 707 H C 1.572 176.892 175.328 -0.012 0.000 1.106 707 H CA 1.406 57.443 56.048 -0.018 0.000 1.139 707 H CB -1.171 28.586 29.762 -0.009 0.000 1.423 707 H HN 1.402 nan 8.280 nan 0.000 0.407 708 G N -0.998 107.843 108.800 0.067 0.000 2.253 708 G HA2 -0.324 3.636 3.960 0.000 0.000 0.251 708 G HA3 -0.324 3.636 3.960 0.000 0.000 0.251 708 G C 0.314 175.233 174.900 0.031 0.000 0.998 708 G CA 0.571 45.698 45.100 0.044 0.000 0.621 708 G HN 0.504 nan 8.290 nan 0.000 0.524 709 K N 1.353 121.774 120.400 0.035 0.000 2.159 709 K HA 0.497 4.818 4.320 0.000 0.000 0.266 709 K C -0.991 175.616 176.600 0.011 0.000 0.975 709 K CA -0.818 55.485 56.287 0.027 0.000 0.865 709 K CB 1.123 33.646 32.500 0.038 0.000 1.087 709 K HN 0.050 nan 8.250 nan 0.000 0.446 710 D N 1.673 122.080 120.400 0.012 0.000 2.363 710 D HA -0.040 4.600 4.640 0.000 0.000 0.263 710 D C -0.010 176.300 176.300 0.016 0.000 1.258 710 D CA 0.327 54.332 54.000 0.008 0.000 0.907 710 D CB 0.730 41.540 40.800 0.016 0.000 1.107 710 D HN 0.284 nan 8.370 nan 0.000 0.495 711 S N 3.000 118.710 115.700 0.017 0.000 2.549 711 S HA 0.100 4.570 4.470 0.000 0.000 0.286 711 S C -1.257 173.373 174.600 0.050 0.000 1.314 711 S CA -1.117 57.120 58.200 0.061 0.000 1.062 711 S CB 0.821 64.112 63.200 0.152 0.000 0.865 711 S HN 0.221 nan 8.310 nan 0.000 0.498 712 P HA 0.092 nan 4.420 nan 0.000 0.216 712 P C -0.101 177.192 177.300 -0.012 0.000 1.156 712 P CA 0.285 63.387 63.100 0.003 0.000 0.855 712 P CB -0.388 31.308 31.700 -0.007 0.000 0.786 713 L N -1.174 120.049 121.223 0.001 0.000 2.559 713 L HA 0.221 4.561 4.340 0.000 0.000 0.274 713 L C 0.129 176.999 176.870 -0.000 0.000 1.205 713 L CA 0.410 55.236 54.840 -0.023 0.000 0.907 713 L CB -0.739 41.289 42.059 -0.052 0.000 1.153 713 L HN -0.269 nan 8.230 nan 0.000 0.490 714 K N 3.580 123.923 120.400 -0.096 0.000 2.404 714 K HA 0.341 4.661 4.320 0.000 0.000 0.257 714 K C -1.350 175.136 176.600 -0.190 0.000 1.026 714 K CA -0.419 55.750 56.287 -0.196 0.000 0.951 714 K CB 0.759 32.968 32.500 -0.485 0.000 1.203 714 K HN 0.599 nan 8.250 nan 0.000 0.446 715 Y N 3.060 123.311 120.300 -0.081 0.000 2.326 715 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 715 Y C -1.337 174.708 175.900 0.241 0.000 1.023 715 Y CA -0.585 57.526 58.100 0.018 0.000 1.143 715 Y CB 0.711 39.199 38.460 0.047 0.000 1.183 715 Y HN 0.475 nan 8.280 nan 0.000 0.485 716 W N 8.658 129.591 121.300 -0.611 0.000 2.391 716 W HA 0.397 5.057 4.660 0.000 0.000 0.312 716 W C -2.628 173.464 176.519 -0.710 0.000 1.003 716 W CA -3.292 53.750 57.345 -0.505 0.000 1.375 716 W CB 1.012 30.313 29.460 -0.265 0.000 1.253 716 W HN 0.540 nan 8.180 nan 0.000 0.416 717 P HA 0.028 nan 4.420 nan 0.000 0.267 717 P C -0.173 176.808 177.300 -0.531 0.000 1.209 717 P CA 0.403 63.188 63.100 -0.525 0.000 0.763 717 P CB 0.737 32.291 31.700 -0.242 0.000 0.816 718 K N 3.484 123.508 120.400 -0.627 0.000 2.244 718 K HA 0.563 4.883 4.320 0.000 0.000 0.260 718 K C -0.760 175.465 176.600 -0.626 0.000 0.951 718 K CA -0.421 55.596 56.287 -0.449 0.000 0.826 718 K CB 1.263 33.620 32.500 -0.239 0.000 1.108 718 K HN 0.299 nan 8.250 nan 0.000 0.433 719 F N 0.934 120.849 119.950 -0.060 0.000 2.599 719 F HA 0.147 4.674 4.527 0.000 0.000 0.311 719 F C 0.737 176.512 175.800 -0.042 0.000 1.076 719 F CA -1.033 56.939 58.000 -0.048 0.000 0.937 719 F CB 1.625 40.588 39.000 -0.063 0.000 1.282 719 F HN 0.573 nan 8.300 nan 0.000 0.460 720 D N -0.081 120.439 120.400 0.200 0.000 2.469 720 D HA 0.078 4.718 4.640 0.000 0.000 0.215 720 D C -0.239 176.098 176.300 0.063 0.000 1.154 720 D CA 0.017 54.074 54.000 0.095 0.000 0.832 720 D CB 0.206 41.043 40.800 0.061 0.000 1.008 720 D HN 0.362 nan 8.370 nan 0.000 0.506 721 K N 0.991 121.424 120.400 0.054 0.000 2.156 721 K HA 0.200 4.520 4.320 0.000 0.000 0.271 721 K C 0.990 177.574 176.600 -0.026 0.000 0.995 721 K CA -0.501 55.785 56.287 -0.000 0.000 0.890 721 K CB 2.552 35.029 32.500 -0.038 0.000 1.073 721 K HN -0.185 nan 8.250 nan 0.000 0.454 722 K N 2.033 122.421 120.400 -0.019 0.000 2.057 722 K HA -0.169 4.152 4.320 0.000 0.000 0.206 722 K C 0.230 176.796 176.600 -0.057 0.000 1.050 722 K CA 1.405 57.675 56.287 -0.027 0.000 0.935 722 K CB 0.300 32.794 32.500 -0.010 0.000 0.715 722 K HN 0.610 nan 8.250 nan 0.000 0.439 723 Q N 0.127 119.891 119.800 -0.061 0.000 2.377 723 Q HA 0.576 4.916 4.340 0.000 0.000 0.271 723 Q C -1.249 174.668 176.000 -0.138 0.000 1.077 723 Q CA -0.943 54.806 55.803 -0.091 0.000 0.820 723 Q CB 2.017 30.724 28.738 -0.050 0.000 1.347 723 Q HN 0.026 nan 8.270 nan 0.000 0.444 724 L N 1.174 122.275 121.223 -0.202 0.000 2.409 724 L HA 0.791 5.131 4.340 0.000 0.000 0.262 724 L C -0.654 176.065 176.870 -0.251 0.000 0.992 724 L CA -1.288 53.396 54.840 -0.259 0.000 0.817 724 L CB 2.355 44.149 42.059 -0.443 0.000 1.350 724 L HN 0.950 nan 8.230 nan 0.000 0.411 725 A N 1.919 124.614 122.820 -0.209 0.000 2.445 725 A HA 0.346 4.666 4.320 0.000 0.000 0.242 725 A C 1.045 178.461 177.584 -0.280 0.000 1.075 725 A CA -0.032 51.874 52.037 -0.218 0.000 0.777 725 A CB 0.155 19.131 19.000 -0.039 0.000 1.013 725 A HN 0.782 nan 8.150 nan 0.000 0.493 726 I N 1.783 122.205 120.570 -0.247 0.000 2.286 726 I HA -0.265 3.905 4.170 0.000 0.000 0.248 726 I C 2.700 178.606 176.117 -0.351 0.000 1.115 726 I CA 1.883 63.055 61.300 -0.212 0.000 1.392 726 I CB -0.222 37.765 38.000 -0.021 0.000 1.065 726 I HN 0.866 nan 8.210 nan 0.000 0.418 727 S N -0.247 115.232 115.700 -0.368 0.000 2.383 727 S HA -0.195 4.275 4.470 0.000 0.000 0.229 727 S C 1.962 176.221 174.600 -0.568 0.000 1.030 727 S CA 1.859 59.635 58.200 -0.707 0.000 1.002 727 S CB -0.961 62.207 63.200 -0.053 0.000 0.829 727 S HN 0.383 nan 8.310 nan 0.000 0.467 728 T N 2.694 116.894 114.554 -0.589 0.000 2.777 728 T HA 0.173 4.523 4.350 0.000 0.000 0.266 728 T C 1.729 175.767 174.700 -1.102 0.000 1.040 728 T CA 1.223 62.607 62.100 -1.194 0.000 1.141 728 T CB -0.480 67.979 68.868 -0.682 0.000 0.868 728 T HN 0.285 nan 8.240 nan 0.000 0.444 729 L N 0.875 121.679 121.223 -0.698 0.000 2.012 729 L HA -0.154 4.186 4.340 0.000 0.000 0.210 729 L C 2.543 179.031 176.870 -0.636 0.000 1.073 729 L CA 1.643 56.126 54.840 -0.594 0.000 0.748 729 L CB -0.511 41.221 42.059 -0.545 0.000 0.891 729 L HN 0.288 nan 8.230 nan 0.000 0.431 730 D N 0.098 120.138 120.400 -0.600 0.000 2.092 730 D HA -0.279 4.361 4.640 0.000 0.000 0.193 730 D C 2.050 178.338 176.300 -0.020 0.000 0.994 730 D CA 1.913 55.720 54.000 -0.321 0.000 0.828 730 D CB -0.127 40.584 40.800 -0.147 0.000 0.963 730 D HN 0.343 nan 8.370 nan 0.000 0.450 731 F N 0.381 120.388 119.950 0.095 0.000 2.171 731 F HA 0.055 4.582 4.527 0.000 0.000 0.300 731 F C 1.971 177.880 175.800 0.182 0.000 1.090 731 F CA 0.810 58.978 58.000 0.279 0.000 1.293 731 F CB -0.887 38.260 39.000 0.245 0.000 1.013 731 F HN -0.100 nan 8.300 nan 0.000 0.486 732 E N 1.421 121.708 120.200 0.146 0.000 2.047 732 E HA -0.126 4.224 4.350 0.000 0.000 0.191 732 E C 2.501 179.209 176.600 0.179 0.000 0.987 732 E CA 1.447 57.995 56.400 0.247 0.000 0.799 732 E CB -0.582 29.231 29.700 0.190 0.000 0.752 732 E HN 0.544 nan 8.360 nan 0.000 0.449 733 I N 0.892 121.450 120.570 -0.020 0.000 2.142 733 I HA -0.280 3.890 4.170 0.000 0.000 0.240 733 I C 2.617 178.723 176.117 -0.019 0.000 1.078 733 I CA 1.177 62.426 61.300 -0.085 0.000 1.343 733 I CB -0.219 37.540 38.000 -0.401 0.000 1.046 733 I HN 0.012 nan 8.210 nan 0.000 0.405 734 R N -0.476 120.021 120.500 -0.004 0.000 2.096 734 R HA -0.238 4.102 4.340 0.000 0.000 0.235 734 R C 2.326 178.656 176.300 0.050 0.000 1.127 734 R CA 1.662 57.732 56.100 -0.049 0.000 0.968 734 R CB -0.741 29.342 30.300 -0.362 0.000 0.861 734 R HN 0.457 nan 8.270 nan 0.000 0.440 735 H N 0.959 120.099 119.070 0.116 0.000 2.353 735 H HA -0.042 4.515 4.556 0.000 0.000 0.300 735 H C 1.905 177.220 175.328 -0.022 0.000 1.090 735 H CA 1.891 58.003 56.048 0.108 0.000 1.327 735 H CB -0.097 29.756 29.762 0.151 0.000 1.383 735 H HN 0.223 nan 8.280 nan 0.000 0.508 736 A N 0.627 123.337 122.820 -0.183 0.000 1.873 736 A HA -0.071 4.249 4.320 0.000 0.000 0.215 736 A C 2.578 180.049 177.584 -0.189 0.000 1.186 736 A CA 1.459 53.284 52.037 -0.353 0.000 0.616 736 A CB -0.877 17.965 19.000 -0.264 0.000 0.823 736 A HN 0.468 nan 8.150 nan 0.000 0.442 737 L N -0.018 121.151 121.223 -0.090 0.000 2.042 737 L HA -0.190 4.150 4.340 0.000 0.000 0.210 737 L C 3.005 179.813 176.870 -0.103 0.000 1.076 737 L CA 1.953 56.757 54.840 -0.061 0.000 0.749 737 L CB -1.075 40.900 42.059 -0.141 0.000 0.893 737 L HN 0.664 nan 8.230 nan 0.000 0.432 738 T N -3.795 110.674 114.554 -0.141 0.000 2.942 738 T HA -0.143 4.207 4.350 0.000 0.000 0.265 738 T C 1.810 176.434 174.700 -0.127 0.000 1.062 738 T CA 0.690 62.725 62.100 -0.107 0.000 1.139 738 T CB -0.097 68.785 68.868 0.023 0.000 0.883 738 T HN 0.319 nan 8.240 nan 0.000 0.468 739 Q N 0.371 120.030 119.800 -0.235 0.000 2.020 739 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 739 Q C 2.409 178.276 176.000 -0.223 0.000 0.974 739 Q CA 1.408 57.060 55.803 -0.251 0.000 0.829 739 Q CB -0.137 28.359 28.738 -0.403 0.000 0.894 739 Q HN 0.583 nan 8.270 nan 0.000 0.433 740 I N -0.661 119.745 120.570 -0.274 0.000 2.585 740 I HA -0.160 4.011 4.170 0.000 0.000 0.254 740 I C 1.667 177.510 176.117 -0.457 0.000 1.129 740 I CA 0.756 61.846 61.300 -0.350 0.000 1.455 740 I CB -0.044 37.709 38.000 -0.412 0.000 1.111 740 I HN 0.222 nan 8.210 nan 0.000 0.433 741 H N 0.253 119.238 119.070 -0.142 0.000 2.622 741 H HA 0.250 4.806 4.556 0.000 0.000 0.269 741 H C 1.576 176.829 175.328 -0.125 0.000 0.977 741 H CA 0.884 56.856 56.048 -0.126 0.000 1.179 741 H CB 0.968 30.647 29.762 -0.139 0.000 1.458 741 H HN 0.420 nan 8.280 nan 0.000 0.531 742 G N 1.637 110.404 108.800 -0.055 0.000 2.159 742 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 742 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 742 G C 0.245 175.101 174.900 -0.074 0.000 0.977 742 G CA 0.269 45.338 45.100 -0.051 0.000 0.652 742 G HN 0.305 nan 8.290 nan 0.000 0.531 743 L N 0.018 121.150 121.223 -0.152 0.000 2.615 743 L HA 0.355 4.695 4.340 0.000 0.000 0.284 743 L C 1.468 178.168 176.870 -0.283 0.000 1.237 743 L CA 1.272 55.904 54.840 -0.346 0.000 0.905 743 L CB -0.460 41.260 42.059 -0.566 0.000 1.149 743 L HN 0.755 nan 8.230 nan 0.000 0.499 744 Y N 1.898 122.218 120.300 0.033 0.000 4.929 744 Y HA -0.308 4.242 4.550 0.000 0.000 0.253 744 Y C 1.716 177.648 175.900 0.052 0.000 0.946 744 Y CA 1.313 59.446 58.100 0.056 0.000 1.905 744 Y CB -1.660 36.854 38.460 0.090 0.000 1.400 744 Y HN 0.672 nan 8.280 nan 0.000 0.531 745 R N 0.988 121.570 120.500 0.135 0.000 2.310 745 R HA 0.251 4.592 4.340 0.000 0.000 0.202 745 R C 0.442 176.788 176.300 0.076 0.000 0.933 745 R CA 0.977 57.134 56.100 0.096 0.000 1.054 745 R CB 0.335 30.667 30.300 0.053 0.000 0.985 745 R HN 0.429 nan 8.270 nan 0.000 0.489 746 S N -1.761 113.986 115.700 0.080 0.000 2.567 746 S HA 0.062 4.532 4.470 0.000 0.000 0.270 746 S C 0.511 175.161 174.600 0.082 0.000 1.152 746 S CA -0.660 57.582 58.200 0.071 0.000 0.835 746 S CB 1.595 64.830 63.200 0.058 0.000 1.115 746 S HN 0.047 nan 8.310 nan 0.000 0.459 747 S N -0.025 115.720 115.700 0.075 0.000 2.547 747 S HA -0.105 4.365 4.470 0.000 0.000 0.235 747 S C 0.889 175.542 174.600 0.087 0.000 0.980 747 S CA 1.161 59.408 58.200 0.078 0.000 0.941 747 S CB -0.780 62.456 63.200 0.061 0.000 0.763 747 S HN 0.847 nan 8.310 nan 0.000 0.532 748 D N 0.466 120.927 120.400 0.102 0.000 2.349 748 D HA 0.105 4.745 4.640 0.000 0.000 0.214 748 D C 0.067 176.470 176.300 0.172 0.000 1.063 748 D CA -0.058 54.036 54.000 0.157 0.000 0.847 748 D CB -0.081 40.833 40.800 0.190 0.000 0.933 748 D HN 0.373 nan 8.370 nan 0.000 0.513 749 K N 0.384 120.830 120.400 0.077 0.000 2.827 749 K HA 0.200 4.520 4.320 0.000 0.000 0.186 749 K C -0.174 176.423 176.600 -0.006 0.000 1.093 749 K CA -0.103 56.168 56.287 -0.026 0.000 0.993 749 K CB 1.222 33.678 32.500 -0.073 0.000 1.199 749 K HN 0.045 nan 8.250 nan 0.000 0.598 750 T N -3.020 111.561 114.554 0.046 0.000 3.144 750 T HA 0.318 4.668 4.350 0.000 0.000 0.290 750 T C 0.596 175.383 174.700 0.146 0.000 0.966 750 T CA -0.248 61.943 62.100 0.151 0.000 0.907 750 T CB 0.889 69.856 68.868 0.165 0.000 1.152 750 T HN 0.365 nan 8.240 nan 0.000 0.532 751 G N -1.066 107.764 108.800 0.050 0.000 2.782 751 G HA2 0.760 4.720 3.960 0.000 0.000 0.304 751 G HA3 0.760 4.720 3.960 0.000 0.000 0.304 751 G C -0.119 174.773 174.900 -0.014 0.000 1.315 751 G CA -0.276 44.857 45.100 0.055 0.000 0.791 751 G HN 1.144 nan 8.290 nan 0.000 0.519 752 G N -1.716 107.090 108.800 0.011 0.000 2.342 752 G HA2 0.590 4.550 3.960 0.000 0.000 0.220 752 G HA3 0.590 4.550 3.960 0.000 0.000 0.220 752 G C -0.918 173.993 174.900 0.018 0.000 1.243 752 G CA 0.493 45.559 45.100 -0.056 0.000 1.083 752 G HN 2.497 nan 8.290 nan 0.000 0.500 753 Y N -2.193 118.090 120.300 -0.028 0.000 2.702 753 Y HA 0.727 5.277 4.550 0.000 0.000 0.336 753 Y C -1.029 174.878 175.900 0.012 0.000 1.203 753 Y CA -1.868 56.188 58.100 -0.073 0.000 1.072 753 Y CB 0.411 38.808 38.460 -0.105 0.000 1.327 753 Y HN 1.512 nan 8.280 nan 0.000 0.456 754 W N 2.159 123.613 121.300 0.257 0.000 2.781 754 W HA 0.840 5.500 4.660 0.000 0.000 0.345 754 W C -1.783 174.935 176.519 0.332 0.000 1.085 754 W CA -1.194 56.261 57.345 0.184 0.000 1.198 754 W CB 2.216 31.724 29.460 0.079 0.000 1.423 754 W HN 0.910 nan 8.180 nan 0.000 0.532 755 K N 2.631 123.450 120.400 0.698 0.000 2.535 755 K HA 0.535 4.855 4.320 0.000 0.000 0.251 755 K C -2.021 174.867 176.600 0.480 0.000 0.942 755 K CA -0.654 55.933 56.287 0.501 0.000 0.798 755 K CB 2.366 35.029 32.500 0.271 0.000 1.267 755 K HN 0.701 nan 8.250 nan 0.000 0.434 756 I N 2.511 123.373 120.570 0.486 0.000 2.404 756 I HA 0.252 4.422 4.170 0.000 0.000 0.293 756 I C -0.384 175.886 176.117 0.256 0.000 0.992 756 I CA -0.701 60.803 61.300 0.339 0.000 1.149 756 I CB 2.284 40.500 38.000 0.361 0.000 1.315 756 I HN 0.514 nan 8.210 nan 0.000 0.446 757 T N 6.893 121.546 114.554 0.165 0.000 2.786 757 T HA 0.484 4.834 4.350 0.000 0.000 0.283 757 T C 0.059 174.816 174.700 0.095 0.000 0.992 757 T CA -0.618 61.545 62.100 0.106 0.000 0.954 757 T CB 0.917 69.828 68.868 0.073 0.000 0.934 757 T HN 0.260 nan 8.240 nan 0.000 0.440 758 M N 2.566 122.222 119.600 0.094 0.000 2.245 758 M HA 0.357 4.837 4.480 0.000 0.000 0.292 758 M C 1.540 177.865 176.300 0.042 0.000 1.176 758 M CA -0.748 54.602 55.300 0.083 0.000 1.035 758 M CB 0.241 32.910 32.600 0.115 0.000 1.440 758 M HN 0.386 nan 8.290 nan 0.000 0.494 759 N N 1.482 120.200 118.700 0.031 0.000 2.166 759 N HA -0.147 4.593 4.740 0.000 0.000 0.186 759 N C 0.775 176.293 175.510 0.013 0.000 1.019 759 N CA 1.346 54.406 53.050 0.016 0.000 0.856 759 N CB -0.187 38.306 38.487 0.010 0.000 0.993 759 N HN 0.603 nan 8.380 nan 0.000 0.426 760 D N -1.132 119.277 120.400 0.015 0.000 2.336 760 D HA 0.065 4.705 4.640 0.000 0.000 0.229 760 D C 0.990 177.289 176.300 -0.002 0.000 1.061 760 D CA 0.650 54.654 54.000 0.006 0.000 0.875 760 D CB -0.152 40.653 40.800 0.007 0.000 0.904 760 D HN 0.253 nan 8.370 nan 0.000 0.525 761 G N 0.953 109.754 108.800 0.001 0.000 2.179 761 G HA2 -0.326 3.635 3.960 0.000 0.000 0.260 761 G HA3 -0.326 3.635 3.960 0.000 0.000 0.260 761 G C 0.481 175.362 174.900 -0.033 0.000 0.977 761 G CA 0.467 45.561 45.100 -0.010 0.000 0.641 761 G HN 0.641 nan 8.290 nan 0.000 0.533 762 S N -0.200 115.474 115.700 -0.044 0.000 2.624 762 S HA 0.765 5.235 4.470 0.000 0.000 0.263 762 S C 0.248 174.761 174.600 -0.146 0.000 1.287 762 S CA 0.636 58.765 58.200 -0.120 0.000 0.990 762 S CB 1.927 65.036 63.200 -0.151 0.000 0.950 762 S HN 1.733 nan 8.310 nan 0.000 0.561 763 T N -1.902 112.478 114.554 -0.290 0.000 2.864 763 T HA 0.678 5.029 4.350 0.000 0.000 0.299 763 T C -1.688 172.730 174.700 -0.471 0.000 1.166 763 T CA -0.749 61.219 62.100 -0.221 0.000 1.007 763 T CB 0.727 69.541 68.868 -0.090 0.000 1.219 763 T HN 0.608 nan 8.240 nan 0.000 0.506 764 Y N 0.322 120.673 120.300 0.085 0.000 2.545 764 Y HA 0.697 5.247 4.550 0.000 0.000 0.348 764 Y C -0.055 175.863 175.900 0.029 0.000 1.002 764 Y CA -0.820 57.339 58.100 0.099 0.000 1.039 764 Y CB 2.426 41.029 38.460 0.239 0.000 1.271 764 Y HN 0.979 nan 8.280 nan 0.000 0.467 765 Q N 0.148 119.883 119.800 -0.108 0.000 2.527 765 Q HA 0.735 5.075 4.340 0.000 0.000 0.280 765 Q C -1.734 173.800 176.000 -0.777 0.000 0.977 765 Q CA -1.069 54.416 55.803 -0.529 0.000 0.837 765 Q CB 2.460 31.028 28.738 -0.284 0.000 1.454 765 Q HN 0.515 nan 8.270 nan 0.000 0.387 766 S N 0.428 115.385 115.700 -1.239 0.000 2.549 766 S HA 0.334 4.805 4.470 0.000 0.000 0.280 766 S C -1.628 172.709 174.600 -0.438 0.000 1.109 766 S CA -0.596 57.151 58.200 -0.756 0.000 0.905 766 S CB 1.749 64.529 63.200 -0.699 0.000 1.081 766 S HN 0.679 nan 8.310 nan 0.000 0.477 767 D N 3.002 123.297 120.400 -0.175 0.000 2.277 767 D HA 0.233 4.874 4.640 0.000 0.000 0.249 767 D C 1.161 177.486 176.300 0.042 0.000 1.134 767 D CA -0.292 53.689 54.000 -0.031 0.000 0.863 767 D CB 1.030 41.816 40.800 -0.023 0.000 1.143 767 D HN 0.609 nan 8.370 nan 0.000 0.458 768 L N 2.878 124.149 121.223 0.080 0.000 2.465 768 L HA -0.120 4.221 4.340 0.000 0.000 0.224 768 L C 2.313 179.326 176.870 0.238 0.000 1.145 768 L CA 0.547 55.476 54.840 0.147 0.000 0.834 768 L CB -0.346 41.749 42.059 0.060 0.000 0.944 768 L HN 0.377 nan 8.230 nan 0.000 0.451 769 S N -0.277 115.521 115.700 0.164 0.000 2.522 769 S HA -0.017 4.454 4.470 0.000 0.000 0.227 769 S C 0.664 175.342 174.600 0.129 0.000 0.986 769 S CA -0.105 58.194 58.200 0.166 0.000 0.929 769 S CB -0.212 63.052 63.200 0.106 0.000 0.769 769 S HN 0.518 nan 8.310 nan 0.000 0.529 770 K N 0.182 120.654 120.400 0.120 0.000 2.466 770 K HA 0.515 4.835 4.320 0.000 0.000 0.260 770 K C -1.102 175.583 176.600 0.141 0.000 1.011 770 K CA -1.201 55.137 56.287 0.085 0.000 0.871 770 K CB 1.232 33.754 32.500 0.037 0.000 1.404 770 K HN -0.074 nan 8.250 nan 0.000 0.450 771 K N 0.711 121.173 120.400 0.104 0.000 2.440 771 K HA -0.001 4.320 4.320 0.000 0.000 0.270 771 K C -0.555 176.147 176.600 0.170 0.000 0.980 771 K CA -0.370 56.006 56.287 0.148 0.000 0.953 771 K CB 0.212 32.675 32.500 -0.061 0.000 0.925 771 K HN 0.513 nan 8.250 nan 0.000 0.497 772 F N 2.775 122.796 119.950 0.119 0.000 2.629 772 F HA -0.066 4.461 4.527 0.000 0.000 0.377 772 F C 0.202 175.934 175.800 -0.115 0.000 1.101 772 F CA 0.443 58.449 58.000 0.009 0.000 1.301 772 F CB 0.413 39.364 39.000 -0.082 0.000 1.062 772 F HN 0.528 nan 8.300 nan 0.000 0.583 773 E N 6.473 126.086 120.200 -0.978 0.000 1.814 773 E HA -0.054 4.296 4.350 0.000 0.000 0.264 773 E C 0.135 176.404 176.600 -0.551 0.000 1.179 773 E CA -0.007 56.037 56.400 -0.593 0.000 0.972 773 E CB 0.011 29.461 29.700 -0.416 0.000 1.077 773 E HN 0.739 nan 8.360 nan 0.000 0.417 774 Y N 1.566 121.803 120.300 -0.106 0.000 2.274 774 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 774 Y C 1.651 177.623 175.900 0.120 0.000 1.145 774 Y CA 1.344 59.538 58.100 0.157 0.000 1.203 774 Y CB -0.069 38.503 38.460 0.187 0.000 0.984 774 Y HN 0.437 nan 8.280 nan 0.000 0.533 775 N N -1.393 117.426 118.700 0.199 0.000 2.550 775 N HA -0.080 4.660 4.740 0.000 0.000 0.186 775 N C 1.061 176.662 175.510 0.152 0.000 1.110 775 N CA 1.381 54.515 53.050 0.140 0.000 0.912 775 N CB -0.004 38.530 38.487 0.078 0.000 0.968 775 N HN 0.340 nan 8.380 nan 0.000 0.448 776 T N -3.663 110.990 114.554 0.165 0.000 3.170 776 T HA 0.138 4.488 4.350 0.000 0.000 0.288 776 T C 0.087 174.975 174.700 0.312 0.000 0.992 776 T CA -0.553 61.712 62.100 0.274 0.000 0.909 776 T CB 0.006 68.956 68.868 0.137 0.000 1.133 776 T HN 0.009 nan 8.240 nan 0.000 0.530 777 E N 1.914 122.306 120.200 0.320 0.000 2.452 777 E HA 0.169 4.520 4.350 0.000 0.000 0.261 777 E C -0.362 176.505 176.600 0.446 0.000 0.987 777 E CA -0.174 56.469 56.400 0.405 0.000 0.926 777 E CB 0.484 30.548 29.700 0.607 0.000 0.934 777 E HN 0.066 nan 8.360 nan 0.000 0.452 778 K N 4.012 124.609 120.400 0.329 0.000 2.109 778 K HA 0.409 4.730 4.320 0.000 0.000 0.243 778 K C -2.266 174.391 176.600 0.096 0.000 1.006 778 K CA -2.403 54.045 56.287 0.268 0.000 0.917 778 K CB 0.254 32.913 32.500 0.265 0.000 1.081 778 K HN 0.410 nan 8.250 nan 0.000 0.468 779 P HA 0.194 nan 4.420 nan 0.000 0.272 779 P C -2.439 174.692 177.300 -0.282 0.000 1.240 779 P CA -1.214 61.777 63.100 -0.181 0.000 0.791 779 P CB -0.420 31.299 31.700 0.033 0.000 0.978 780 P HA 0.079 nan 4.420 nan 0.000 0.267 780 P C -0.194 176.991 177.300 -0.192 0.000 1.200 780 P CA 0.553 63.488 63.100 -0.276 0.000 0.772 780 P CB 0.133 31.721 31.700 -0.186 0.000 0.855 781 I N -1.211 119.228 120.570 -0.218 0.000 2.910 781 I HA 0.539 4.709 4.170 0.000 0.000 0.310 781 I C -0.301 175.742 176.117 -0.123 0.000 1.043 781 I CA -1.126 60.073 61.300 -0.168 0.000 1.053 781 I CB 1.687 39.541 38.000 -0.242 0.000 1.242 781 I HN 0.013 nan 8.210 nan 0.000 0.452 782 N N 3.708 122.364 118.700 -0.073 0.000 2.422 782 N HA 0.278 5.018 4.740 0.000 0.000 0.264 782 N C 1.028 176.497 175.510 -0.068 0.000 1.063 782 N CA -0.310 52.705 53.050 -0.059 0.000 0.959 782 N CB 1.809 40.279 38.487 -0.028 0.000 1.087 782 N HN 0.813 nan 8.380 nan 0.000 0.483 783 I N -0.759 119.759 120.570 -0.087 0.000 2.830 783 I HA -0.079 4.092 4.170 0.000 0.000 0.263 783 I C 0.847 176.933 176.117 -0.052 0.000 1.230 783 I CA 0.901 62.150 61.300 -0.085 0.000 1.480 783 I CB -0.115 37.818 38.000 -0.113 0.000 1.095 783 I HN 0.193 nan 8.210 nan 0.000 0.455 784 D N 1.184 121.560 120.400 -0.039 0.000 2.349 784 D HA -0.130 4.510 4.640 0.000 0.000 0.224 784 D C 1.164 177.448 176.300 -0.026 0.000 1.029 784 D CA 0.484 54.466 54.000 -0.030 0.000 0.879 784 D CB -0.304 40.482 40.800 -0.022 0.000 0.906 784 D HN 0.581 nan 8.370 nan 0.000 0.528 785 E N -0.153 120.035 120.200 -0.021 0.000 2.501 785 E HA 0.253 4.603 4.350 0.000 0.000 0.200 785 E C 0.151 176.751 176.600 0.001 0.000 1.016 785 E CA -0.307 56.089 56.400 -0.007 0.000 0.921 785 E CB 0.747 30.450 29.700 0.005 0.000 1.034 785 E HN 0.312 nan 8.360 nan 0.000 0.468 786 I N 1.689 122.250 120.570 -0.014 0.000 2.416 786 I HA 0.018 4.188 4.170 0.000 0.000 0.288 786 I C 1.369 177.478 176.117 -0.014 0.000 1.051 786 I CA 0.182 61.479 61.300 -0.005 0.000 1.375 786 I CB 1.066 39.050 38.000 -0.027 0.000 1.407 786 I HN -0.021 nan 8.210 nan 0.000 0.516 787 K N 3.288 123.692 120.400 0.006 0.000 2.099 787 K HA 0.053 4.373 4.320 0.000 0.000 0.203 787 K C 0.343 176.938 176.600 -0.008 0.000 1.047 787 K CA 0.965 57.250 56.287 -0.003 0.000 0.963 787 K CB 0.405 32.911 32.500 0.010 0.000 0.759 787 K HN 0.820 nan 8.250 nan 0.000 0.451 788 T N -1.522 113.043 114.554 0.018 0.000 2.923 788 T HA 0.505 4.855 4.350 0.000 0.000 0.311 788 T C -0.610 174.125 174.700 0.058 0.000 1.183 788 T CA -0.979 61.135 62.100 0.024 0.000 1.020 788 T CB 1.523 70.416 68.868 0.042 0.000 1.165 788 T HN -0.036 nan 8.240 nan 0.000 0.482 789 I N 2.265 122.864 120.570 0.049 0.000 2.433 789 I HA 0.616 4.786 4.170 0.000 0.000 0.292 789 I C -0.241 175.945 176.117 0.114 0.000 1.001 789 I CA -0.810 60.541 61.300 0.085 0.000 1.119 789 I CB 1.842 39.857 38.000 0.025 0.000 1.289 789 I HN 0.932 nan 8.210 nan 0.000 0.438 790 E N 5.341 125.646 120.200 0.174 0.000 2.343 790 E HA 0.826 5.176 4.350 0.000 0.000 0.278 790 E C -1.932 174.755 176.600 0.145 0.000 0.910 790 E CA -1.012 55.472 56.400 0.140 0.000 0.757 790 E CB 2.594 32.374 29.700 0.134 0.000 1.218 790 E HN 0.636 nan 8.360 nan 0.000 0.435 791 A N 2.553 125.384 122.820 0.018 0.000 2.413 791 A HA 0.660 4.980 4.320 0.000 0.000 0.307 791 A C -0.968 176.445 177.584 -0.284 0.000 1.087 791 A CA -0.721 51.253 52.037 -0.105 0.000 0.750 791 A CB 1.834 20.810 19.000 -0.040 0.000 1.296 791 A HN 0.659 nan 8.150 nan 0.000 0.423 792 E N 1.048 120.947 120.200 -0.501 0.000 2.263 792 E HA 0.463 4.814 4.350 0.000 0.000 0.268 792 E C -1.417 174.957 176.600 -0.376 0.000 0.884 792 E CA -0.309 55.820 56.400 -0.452 0.000 0.766 792 E CB 1.936 31.257 29.700 -0.631 0.000 1.196 792 E HN 0.593 nan 8.360 nan 0.000 0.416 793 I N 2.808 123.205 120.570 -0.288 0.000 2.412 793 I HA 0.358 4.529 4.170 0.000 0.000 0.296 793 I C -0.081 175.895 176.117 -0.236 0.000 0.987 793 I CA -0.418 60.722 61.300 -0.267 0.000 1.180 793 I CB 1.407 39.223 38.000 -0.306 0.000 1.340 793 I HN 0.454 nan 8.210 nan 0.000 0.455 794 N N 0.000 118.613 118.700 -0.146 0.000 1.763 794 N HA 0.000 4.740 4.740 0.000 0.000 0.220 794 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 794 N CB 0.000 38.503 38.487 0.027 0.000 1.341 794 N HN 0.000 nan 8.380 nan 0.000 0.667