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 1r4x_1_A DATA FIRST_RESID 600 DATA SEQUENCE MHHHHHHMTR QEIFQEQLAA VPEFRGLGPL FKSSPEPVAL TESETEYVIR DATA SEQUENCE CTKHTFTNHM VFQFDCTNTL NDQTLENVTV QMEPTEAYEV LXYVPARSLP DATA SEQUENCE YNQPGTCYTL VALPKEDPTA VACTFSCMMK FTVKDCDPTT GETDDEGYED DATA SEQUENCE EYVLEDLEVT VADHIQKVMK LNFEAAWDEV GDEFEKEETF TLSTIKTLEE DATA SEQUENCE AVGNIVKFLG MHPCERSDKV PDNKNTHTLL LAGVFRGGHD ILVRSRLLLL DATA SEQUENCE DTVTMQVTAR SLEELPVDII LASV 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 600 M HA 0.000 nan 4.480 nan 0.000 0.227 600 M C 0.000 176.227 176.300 -0.122 0.000 1.140 600 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 600 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 601 H N 2.144 121.064 119.070 -0.250 0.000 2.502 601 H HA 0.396 4.964 4.556 0.020 0.000 0.327 601 H C -1.278 173.756 175.328 -0.490 0.000 1.099 601 H CA -0.170 55.703 56.048 -0.292 0.000 1.323 601 H CB 0.884 30.470 29.762 -0.294 0.000 1.450 601 H HN 0.715 nan 8.280 nan 0.000 0.502 602 H N 4.812 123.365 119.070 -0.862 0.000 2.556 602 H HA 0.126 4.716 4.556 0.057 0.000 0.310 602 H C -0.211 174.543 175.328 -0.956 0.000 1.057 602 H CA -0.458 55.179 56.048 -0.686 0.000 1.264 602 H CB 0.576 30.085 29.762 -0.422 0.000 1.404 602 H HN 0.724 nan 8.280 nan 0.000 0.462 603 H N 1.585 120.456 119.070 -0.332 0.000 2.547 603 H HA 0.147 4.698 4.556 -0.009 0.000 0.362 603 H C 0.335 175.522 175.328 -0.235 0.000 1.181 603 H CA -0.291 55.633 56.048 -0.208 0.000 1.376 603 H CB 0.934 30.702 29.762 0.009 0.000 1.488 603 H HN 0.537 nan 8.280 nan 0.000 0.583 604 H N 0.752 119.954 119.070 0.221 0.000 2.473 604 H HA 0.062 4.644 4.556 0.042 0.000 0.327 604 H C -0.056 175.363 175.328 0.152 0.000 1.105 604 H CA -0.300 55.818 56.048 0.118 0.000 1.280 604 H CB 0.783 30.562 29.762 0.029 0.000 1.450 604 H HN 0.652 nan 8.280 nan 0.000 0.492 605 H N 3.782 122.914 119.070 0.103 0.000 2.722 605 H HA 0.078 4.653 4.556 0.032 0.000 0.328 605 H C -0.551 174.735 175.328 -0.069 0.000 1.067 605 H CA -0.215 55.868 56.048 0.058 0.000 1.447 605 H CB 0.384 30.165 29.762 0.033 0.000 1.469 605 H HN 0.595 nan 8.280 nan 0.000 0.544 606 H N 6.248 125.074 119.070 -0.407 0.000 2.476 606 H HA 0.123 4.698 4.556 0.032 0.000 0.328 606 H C 0.132 175.078 175.328 -0.637 0.000 1.073 606 H CA -0.631 55.179 56.048 -0.398 0.000 1.229 606 H CB 1.302 30.969 29.762 -0.158 0.000 1.432 606 H HN 0.595 nan 8.280 nan 0.000 0.477 607 M N 2.647 122.002 119.600 -0.408 0.000 2.238 607 M HA 0.010 4.511 4.480 0.035 0.000 0.350 607 M C 0.885 177.122 176.300 -0.106 0.000 1.321 607 M CA 0.113 55.260 55.300 -0.256 0.000 1.097 607 M CB 0.567 33.090 32.600 -0.127 0.000 1.713 607 M HN 0.619 nan 8.290 nan 0.000 0.455 608 T N -0.187 114.344 114.554 -0.037 0.000 2.816 608 T HA 0.237 4.608 4.350 0.035 0.000 0.282 608 T C 1.020 175.690 174.700 -0.049 0.000 0.993 608 T CA -0.764 61.322 62.100 -0.023 0.000 0.994 608 T CB 0.979 69.855 68.868 0.014 0.000 1.025 608 T HN 0.830 nan 8.240 nan 0.000 0.529 609 R N 0.307 120.771 120.500 -0.060 0.000 2.117 609 R HA -0.224 4.137 4.340 0.035 0.000 0.243 609 R C 2.422 178.694 176.300 -0.046 0.000 1.143 609 R CA 2.104 58.137 56.100 -0.112 0.000 0.968 609 R CB -0.426 29.841 30.300 -0.055 0.000 0.863 609 R HN 0.880 nan 8.270 nan 0.000 0.444 610 Q N 0.184 120.012 119.800 0.048 0.000 2.123 610 Q HA -0.151 4.210 4.340 0.035 0.000 0.199 610 Q C 1.628 177.673 176.000 0.073 0.000 0.966 610 Q CA 1.704 57.571 55.803 0.106 0.000 0.845 610 Q CB 0.146 28.897 28.738 0.023 0.000 0.907 610 Q HN 0.510 nan 8.270 nan 0.000 0.439 611 E N 0.120 120.341 120.200 0.035 0.000 2.150 611 E HA -0.164 4.206 4.350 0.035 0.000 0.193 611 E C 1.916 178.530 176.600 0.022 0.000 0.985 611 E CA 1.147 57.572 56.400 0.041 0.000 0.814 611 E CB -0.006 29.737 29.700 0.071 0.000 0.752 611 E HN 0.448 nan 8.360 nan 0.000 0.466 612 I N 0.150 120.699 120.570 -0.036 0.000 2.202 612 I HA -0.236 3.955 4.170 0.035 0.000 0.242 612 I C 1.888 177.983 176.117 -0.036 0.000 1.091 612 I CA 0.835 62.083 61.300 -0.086 0.000 1.368 612 I CB -0.159 37.719 38.000 -0.203 0.000 1.058 612 I HN 0.038 nan 8.210 nan 0.000 0.410 613 F N 1.064 121.013 119.950 -0.002 0.000 2.126 613 F HA -0.284 4.264 4.527 0.035 0.000 0.299 613 F C 2.720 178.480 175.800 -0.066 0.000 1.096 613 F CA 1.726 59.708 58.000 -0.031 0.000 1.255 613 F CB -0.952 38.030 39.000 -0.030 0.000 0.997 613 F HN 0.113 nan 8.300 nan 0.000 0.479 614 Q N 0.739 120.626 119.800 0.145 0.000 2.096 614 Q HA -0.248 4.113 4.340 0.035 0.000 0.204 614 Q C 2.148 178.194 176.000 0.077 0.000 0.982 614 Q CA 2.200 58.048 55.803 0.075 0.000 0.850 614 Q CB -0.497 28.270 28.738 0.048 0.000 0.901 614 Q HN 0.557 nan 8.270 nan 0.000 0.422 615 E N -0.581 119.658 120.200 0.066 0.000 2.051 615 E HA -0.261 4.110 4.350 0.035 0.000 0.192 615 E C 2.041 178.678 176.600 0.062 0.000 0.991 615 E CA 1.339 57.770 56.400 0.051 0.000 0.799 615 E CB -0.081 29.639 29.700 0.032 0.000 0.748 615 E HN 0.563 nan 8.360 nan 0.000 0.449 616 Q N 0.111 119.965 119.800 0.090 0.000 2.050 616 Q HA -0.152 4.209 4.340 0.035 0.000 0.202 616 Q C 2.447 178.508 176.000 0.103 0.000 0.980 616 Q CA 1.565 57.438 55.803 0.116 0.000 0.840 616 Q CB -0.066 28.790 28.738 0.197 0.000 0.898 616 Q HN 0.371 nan 8.270 nan 0.000 0.424 617 L N -0.090 121.195 121.223 0.102 0.000 2.109 617 L HA -0.088 4.273 4.340 0.035 0.000 0.207 617 L C 2.426 179.367 176.870 0.117 0.000 1.086 617 L CA 0.739 55.647 54.840 0.113 0.000 0.760 617 L CB -0.491 41.621 42.059 0.088 0.000 0.910 617 L HN 0.180 nan 8.230 nan 0.000 0.437 618 A N 0.118 122.988 122.820 0.084 0.000 2.067 618 A HA -0.056 4.285 4.320 0.035 0.000 0.219 618 A C 2.410 179.999 177.584 0.008 0.000 1.158 618 A CA 1.413 53.481 52.037 0.052 0.000 0.661 618 A CB -0.502 18.527 19.000 0.048 0.000 0.801 618 A HN 0.377 nan 8.150 nan 0.000 0.452 619 A N -0.631 122.190 122.820 0.002 0.000 2.167 619 A HA 0.336 4.677 4.320 0.035 0.000 0.214 619 A C 0.761 178.295 177.584 -0.084 0.000 1.151 619 A CA 0.464 52.486 52.037 -0.025 0.000 0.735 619 A CB -0.338 18.661 19.000 -0.001 0.000 0.802 619 A HN 0.259 nan 8.150 nan 0.000 0.467 620 V N 1.432 121.251 119.914 -0.159 0.000 2.408 620 V HA 0.141 4.282 4.120 0.035 0.000 0.267 620 V C -1.478 174.398 176.094 -0.364 0.000 1.047 620 V CA -1.039 61.044 62.300 -0.362 0.000 0.937 620 V CB 1.102 32.448 31.823 -0.795 0.000 0.999 620 V HN 0.237 nan 8.190 nan 0.000 0.472 621 P HA -0.131 nan 4.420 nan 0.000 0.218 621 P C 1.289 178.457 177.300 -0.219 0.000 1.148 621 P CA 0.954 63.941 63.100 -0.189 0.000 0.822 621 P CB 0.415 32.031 31.700 -0.140 0.000 0.784 622 E N -1.655 118.331 120.200 -0.357 0.000 2.265 622 E HA -0.115 4.256 4.350 0.035 0.000 0.196 622 E C 0.956 177.490 176.600 -0.111 0.000 0.996 622 E CA 0.915 57.142 56.400 -0.288 0.000 0.832 622 E CB -0.615 28.849 29.700 -0.393 0.000 0.756 622 E HN 0.290 nan 8.360 nan 0.000 0.491 623 F N -0.556 119.254 119.950 -0.233 0.000 2.693 623 F HA 0.299 4.847 4.527 0.035 0.000 0.303 623 F C 1.770 177.408 175.800 -0.270 0.000 1.097 623 F CA -0.457 57.349 58.000 -0.323 0.000 1.330 623 F CB -0.228 38.552 39.000 -0.366 0.000 1.067 623 F HN -0.132 nan 8.300 nan 0.000 0.565 624 R N 1.000 121.478 120.500 -0.036 0.000 2.103 624 R HA -0.095 4.266 4.340 0.035 0.000 0.242 624 R C 2.188 178.453 176.300 -0.059 0.000 1.142 624 R CA 1.544 57.616 56.100 -0.046 0.000 0.960 624 R CB -0.805 29.463 30.300 -0.052 0.000 0.858 624 R HN 0.267 nan 8.270 nan 0.000 0.439 625 G N -1.160 107.585 108.800 -0.091 0.000 3.314 625 G HA2 0.090 4.071 3.960 0.035 0.000 0.238 625 G HA3 0.090 4.071 3.960 0.035 0.000 0.238 625 G C 0.812 175.630 174.900 -0.137 0.000 1.184 625 G CA -0.325 44.721 45.100 -0.090 0.000 0.806 625 G HN 0.219 nan 8.290 nan 0.000 0.536 626 L N 0.076 121.164 121.223 -0.224 0.000 2.478 626 L HA 0.225 4.586 4.340 0.035 0.000 0.223 626 L C 1.695 178.532 176.870 -0.054 0.000 1.140 626 L CA 0.517 55.147 54.840 -0.349 0.000 0.842 626 L CB -0.632 40.873 42.059 -0.923 0.000 0.953 626 L HN 0.382 nan 8.230 nan 0.000 0.452 627 G N 0.633 109.446 108.800 0.022 0.000 2.782 627 G HA2 -0.200 3.781 3.960 0.035 0.000 0.228 627 G HA3 -0.200 3.781 3.960 0.035 0.000 0.228 627 G C -2.585 172.447 174.900 0.220 0.000 1.372 627 G CA -0.821 44.342 45.100 0.105 0.000 0.862 627 G HN 0.074 nan 8.290 nan 0.000 0.547 628 P HA 0.386 nan 4.420 nan 0.000 0.271 628 P C 0.206 177.568 177.300 0.104 0.000 1.216 628 P CA -0.454 62.729 63.100 0.139 0.000 0.776 628 P CB 0.986 32.729 31.700 0.071 0.000 0.881 629 L N 3.738 124.921 121.223 -0.067 0.000 2.513 629 L HA 0.029 4.390 4.340 0.035 0.000 0.272 629 L C 0.887 177.588 176.870 -0.283 0.000 1.187 629 L CA 0.403 54.917 54.840 -0.543 0.000 0.895 629 L CB -0.536 41.262 42.059 -0.435 0.000 1.147 629 L HN 0.298 nan 8.230 nan 0.000 0.483 630 F N 5.145 124.800 119.950 -0.492 0.000 2.220 630 F HA 0.230 4.779 4.527 0.036 0.000 0.290 630 F C 0.661 176.323 175.800 -0.230 0.000 1.080 630 F CA 1.057 58.886 58.000 -0.285 0.000 1.318 630 F CB 0.115 38.959 39.000 -0.260 0.000 1.063 630 F HN 0.620 nan 8.300 nan 0.000 0.498 631 K N -0.613 119.543 120.400 -0.406 0.000 2.597 631 K HA 0.572 4.913 4.320 0.035 0.000 0.282 631 K C -1.538 174.908 176.600 -0.256 0.000 0.975 631 K CA -0.820 55.230 56.287 -0.395 0.000 0.867 631 K CB 1.693 33.916 32.500 -0.462 0.000 1.465 631 K HN -0.108 nan 8.250 nan 0.000 0.417 632 S N 0.713 116.296 115.700 -0.196 0.000 2.548 632 S HA 0.424 4.915 4.470 0.035 0.000 0.286 632 S C -1.005 173.468 174.600 -0.212 0.000 1.098 632 S CA -0.951 57.099 58.200 -0.250 0.000 0.930 632 S CB 1.726 64.801 63.200 -0.209 0.000 1.070 632 S HN 0.685 nan 8.310 nan 0.000 0.480 633 S N 2.775 118.311 115.700 -0.273 0.000 2.549 633 S HA 0.166 4.657 4.470 0.035 0.000 0.283 633 S C -1.698 172.856 174.600 -0.076 0.000 1.320 633 S CA -0.757 57.351 58.200 -0.154 0.000 1.058 633 S CB 0.056 63.170 63.200 -0.144 0.000 0.882 633 S HN 0.570 nan 8.310 nan 0.000 0.498 634 P HA -0.059 nan 4.420 nan 0.000 0.220 634 P C 0.227 177.537 177.300 0.017 0.000 1.148 634 P CA 1.328 64.431 63.100 0.006 0.000 0.803 634 P CB -0.078 31.622 31.700 0.000 0.000 0.782 635 E N -0.243 119.957 120.200 -0.000 0.000 2.314 635 E HA 0.428 4.799 4.350 0.035 0.000 0.272 635 E C -3.091 173.503 176.600 -0.010 0.000 0.884 635 E CA -2.896 53.509 56.400 0.008 0.000 0.753 635 E CB 1.178 30.885 29.700 0.012 0.000 1.213 635 E HN -0.087 nan 8.360 nan 0.000 0.432 636 P HA 0.253 nan 4.420 nan 0.000 0.274 636 P C -0.184 177.117 177.300 0.003 0.000 1.256 636 P CA -0.548 62.542 63.100 -0.016 0.000 0.795 636 P CB 0.590 32.291 31.700 0.002 0.000 1.038 637 V N -3.083 116.835 119.914 0.007 0.000 2.555 637 V HA 0.822 4.963 4.120 0.035 0.000 0.302 637 V C -0.189 175.938 176.094 0.054 0.000 1.038 637 V CA -1.376 60.943 62.300 0.032 0.000 0.887 637 V CB 0.991 32.836 31.823 0.036 0.000 0.991 637 V HN 0.697 nan 8.190 nan 0.000 0.434 638 A N 4.392 127.248 122.820 0.059 0.000 2.328 638 A HA 0.744 5.085 4.320 0.035 0.000 0.284 638 A C 0.398 178.037 177.584 0.092 0.000 1.160 638 A CA -0.546 51.536 52.037 0.076 0.000 0.818 638 A CB 0.499 19.537 19.000 0.063 0.000 1.087 638 A HN 1.066 nan 8.150 nan 0.000 0.504 639 L N 2.061 123.355 121.223 0.119 0.000 2.728 639 L HA 0.173 4.534 4.340 0.035 0.000 0.238 639 L C 0.828 177.783 176.870 0.142 0.000 1.143 639 L CA 0.392 55.311 54.840 0.130 0.000 0.937 639 L CB -0.091 42.065 42.059 0.161 0.000 1.225 639 L HN 0.893 nan 8.230 nan 0.000 0.507 640 T N -4.511 110.128 114.554 0.142 0.000 2.901 640 T HA 0.419 4.790 4.350 0.035 0.000 0.293 640 T C -0.168 174.600 174.700 0.115 0.000 1.084 640 T CA -0.924 61.274 62.100 0.164 0.000 1.008 640 T CB 2.165 71.165 68.868 0.221 0.000 1.170 640 T HN -0.133 nan 8.240 nan 0.000 0.509 641 E N 1.630 121.897 120.200 0.110 0.000 2.398 641 E HA 0.241 4.612 4.350 0.035 0.000 0.263 641 E C 0.196 176.834 176.600 0.062 0.000 1.046 641 E CA -0.115 56.330 56.400 0.076 0.000 0.908 641 E CB 0.690 30.431 29.700 0.067 0.000 0.963 641 E HN 0.699 nan 8.360 nan 0.000 0.431 642 S N 2.481 118.208 115.700 0.045 0.000 2.563 642 S HA -0.038 4.453 4.470 0.035 0.000 0.284 642 S C 0.478 175.093 174.600 0.025 0.000 1.331 642 S CA -0.232 57.988 58.200 0.033 0.000 1.047 642 S CB 0.298 63.514 63.200 0.027 0.000 0.859 642 S HN 0.521 nan 8.310 nan 0.000 0.514 643 E N -1.357 118.851 120.200 0.014 0.000 2.791 643 E HA -0.193 4.178 4.350 0.035 0.000 0.271 643 E C 0.413 177.010 176.600 -0.005 0.000 1.044 643 E CA 1.238 57.640 56.400 0.004 0.000 0.814 643 E CB -2.804 26.900 29.700 0.007 0.000 1.400 643 E HN 0.907 nan 8.360 nan 0.000 0.423 644 T N -3.360 111.191 114.554 -0.006 0.000 2.892 644 T HA 0.458 4.829 4.350 0.035 0.000 0.280 644 T C 1.253 175.866 174.700 -0.145 0.000 1.004 644 T CA -0.401 61.682 62.100 -0.028 0.000 0.950 644 T CB 0.941 69.841 68.868 0.053 0.000 1.309 644 T HN -0.138 nan 8.240 nan 0.000 0.592 645 E N -0.377 119.637 120.200 -0.310 0.000 2.153 645 E HA 0.042 4.413 4.350 0.035 0.000 0.194 645 E C -0.498 175.600 176.600 -0.835 0.000 0.988 645 E CA 1.281 57.287 56.400 -0.658 0.000 0.811 645 E CB -0.256 28.826 29.700 -1.030 0.000 0.746 645 E HN 0.548 nan 8.360 nan 0.000 0.466 646 Y N -1.180 118.991 120.300 -0.215 0.000 2.485 646 Y HA 0.481 5.052 4.550 0.035 0.000 0.345 646 Y C -0.365 175.477 175.900 -0.096 0.000 0.998 646 Y CA -1.616 56.359 58.100 -0.208 0.000 1.059 646 Y CB 1.475 39.727 38.460 -0.347 0.000 1.234 646 Y HN -0.374 nan 8.280 nan 0.000 0.461 647 V N 5.030 125.003 119.914 0.098 0.000 2.357 647 V HA 0.422 4.563 4.120 0.035 0.000 0.284 647 V C -0.598 175.543 176.094 0.078 0.000 1.018 647 V CA -0.619 61.723 62.300 0.070 0.000 0.841 647 V CB 1.170 33.015 31.823 0.037 0.000 0.991 647 V HN 0.491 nan 8.190 nan 0.000 0.437 648 I N 5.479 126.108 120.570 0.097 0.000 2.448 648 I HA 0.502 4.693 4.170 0.035 0.000 0.281 648 I C -0.030 176.172 176.117 0.141 0.000 1.027 648 I CA -0.480 60.892 61.300 0.119 0.000 1.111 648 I CB 1.672 39.745 38.000 0.122 0.000 1.236 648 I HN 0.547 nan 8.210 nan 0.000 0.452 649 R N 3.864 124.440 120.500 0.126 0.000 2.295 649 R HA 0.481 4.842 4.340 0.035 0.000 0.324 649 R C -0.762 175.576 176.300 0.064 0.000 0.968 649 R CA -0.290 55.863 56.100 0.088 0.000 0.837 649 R CB 2.018 32.352 30.300 0.057 0.000 1.133 649 R HN 0.630 nan 8.270 nan 0.000 0.450 650 C N 2.891 122.203 119.300 0.020 0.000 2.303 650 C HA 0.551 5.032 4.460 0.035 0.000 0.326 650 C C -0.142 174.743 174.990 -0.176 0.000 1.285 650 C CA -0.052 58.879 59.018 -0.145 0.000 1.675 650 C CB 0.599 28.276 27.740 -0.105 0.000 2.289 650 C HN 0.785 nan 8.230 nan 0.000 0.512 651 T N 6.063 120.443 114.554 -0.289 0.000 2.779 651 T HA 0.368 4.739 4.350 0.035 0.000 0.280 651 T C -0.678 173.682 174.700 -0.567 0.000 0.987 651 T CA -0.440 61.424 62.100 -0.394 0.000 0.966 651 T CB 0.956 69.564 68.868 -0.432 0.000 0.933 651 T HN 0.662 nan 8.240 nan 0.000 0.442 652 K N 3.281 123.380 120.400 -0.502 0.000 2.227 652 K HA 0.343 4.684 4.320 0.035 0.000 0.280 652 K C -0.463 175.723 176.600 -0.690 0.000 1.041 652 K CA -0.822 55.166 56.287 -0.498 0.000 0.905 652 K CB 0.713 33.072 32.500 -0.235 0.000 1.068 652 K HN 0.592 nan 8.250 nan 0.000 0.470 653 H N 1.678 120.485 119.070 -0.439 0.000 2.539 653 H HA 0.200 4.776 4.556 0.034 0.000 0.332 653 H C -0.487 174.611 175.328 -0.382 0.000 1.031 653 H CA -0.507 55.282 56.048 -0.432 0.000 1.206 653 H CB 1.680 31.211 29.762 -0.386 0.000 1.446 653 H HN 0.456 nan 8.280 nan 0.000 0.496 654 T N 4.859 119.245 114.554 -0.280 0.000 2.795 654 T HA 0.387 4.758 4.350 0.035 0.000 0.282 654 T C 0.075 174.588 174.700 -0.310 0.000 0.980 654 T CA -0.325 61.658 62.100 -0.195 0.000 1.012 654 T CB 0.387 69.183 68.868 -0.119 0.000 0.936 654 T HN 0.204 nan 8.240 nan 0.000 0.457 655 F N 0.266 120.166 119.950 -0.083 0.000 2.611 655 F HA 0.391 4.940 4.527 0.036 0.000 0.374 655 F C 2.121 177.850 175.800 -0.119 0.000 1.110 655 F CA -1.096 56.874 58.000 -0.050 0.000 1.090 655 F CB 0.260 39.231 39.000 -0.047 0.000 1.388 655 F HN 0.432 nan 8.300 nan 0.000 0.501 656 T N -0.113 114.497 114.554 0.093 0.000 2.746 656 T HA -0.128 4.243 4.350 0.035 0.000 0.267 656 T C 1.022 175.662 174.700 -0.099 0.000 1.039 656 T CA 1.623 63.670 62.100 -0.087 0.000 1.142 656 T CB -0.183 68.659 68.868 -0.043 0.000 0.866 656 T HN 0.369 nan 8.240 nan 0.000 0.444 657 N N 0.007 118.681 118.700 -0.043 0.000 2.160 657 N HA 0.170 4.931 4.740 0.035 0.000 0.226 657 N C -0.634 174.550 175.510 -0.543 0.000 1.256 657 N CA 0.037 52.934 53.050 -0.255 0.000 0.890 657 N CB 0.957 39.274 38.487 -0.283 0.000 1.116 657 N HN 0.459 nan 8.380 nan 0.000 0.517 658 H N -0.388 118.668 119.070 -0.023 0.000 2.990 658 H HA 0.506 5.082 4.556 0.035 0.000 0.343 658 H C -1.021 174.307 175.328 -0.001 0.000 1.270 658 H CA -0.616 55.399 56.048 -0.054 0.000 1.118 658 H CB 2.263 31.908 29.762 -0.195 0.000 1.861 658 H HN -0.109 nan 8.280 nan 0.000 0.544 659 M N 1.488 121.124 119.600 0.059 0.000 2.457 659 M HA 0.588 5.089 4.480 0.035 0.000 0.300 659 M C -1.894 174.191 176.300 -0.358 0.000 1.141 659 M CA -0.868 54.342 55.300 -0.151 0.000 0.901 659 M CB 1.758 34.181 32.600 -0.294 0.000 1.687 659 M HN 0.360 nan 8.290 nan 0.000 0.449 660 V N 4.835 124.522 119.914 -0.379 0.000 2.417 660 V HA 0.475 4.615 4.120 0.035 0.000 0.291 660 V C -1.095 174.697 176.094 -0.502 0.000 1.024 660 V CA -0.394 61.662 62.300 -0.406 0.000 0.861 660 V CB 1.404 32.969 31.823 -0.430 0.000 0.985 660 V HN 0.688 nan 8.190 nan 0.000 0.436 661 F N 3.416 123.317 119.950 -0.083 0.000 2.391 661 F HA 0.474 5.022 4.527 0.036 0.000 0.359 661 F C 0.438 176.042 175.800 -0.327 0.000 1.122 661 F CA -0.281 57.526 58.000 -0.321 0.000 1.120 661 F CB 1.122 39.881 39.000 -0.401 0.000 1.142 661 F HN 0.455 nan 8.300 nan 0.000 0.483 662 Q N 4.056 123.707 119.800 -0.248 0.000 2.278 662 Q HA 0.493 4.854 4.340 0.035 0.000 0.257 662 Q C -1.809 173.887 176.000 -0.507 0.000 0.928 662 Q CA -0.483 55.207 55.803 -0.188 0.000 0.932 662 Q CB 0.797 29.593 28.738 0.097 0.000 1.221 662 Q HN 0.565 nan 8.270 nan 0.000 0.434 663 F N 2.867 122.773 119.950 -0.072 0.000 2.427 663 F HA 0.324 4.872 4.527 0.036 0.000 0.348 663 F C -0.457 175.292 175.800 -0.086 0.000 1.125 663 F CA -0.995 56.978 58.000 -0.046 0.000 0.989 663 F CB 1.455 40.444 39.000 -0.019 0.000 1.165 663 F HN 0.409 nan 8.300 nan 0.000 0.442 664 D N 3.317 123.775 120.400 0.096 0.000 2.317 664 D HA 0.353 5.014 4.640 0.035 0.000 0.234 664 D C -0.808 175.526 176.300 0.057 0.000 1.112 664 D CA 0.046 54.076 54.000 0.049 0.000 0.840 664 D CB 1.405 42.232 40.800 0.044 0.000 1.078 664 D HN 0.385 nan 8.370 nan 0.000 0.486 665 C N 1.958 121.272 119.300 0.024 0.000 2.408 665 C HA 0.608 5.089 4.460 0.035 0.000 0.321 665 C C 0.280 175.258 174.990 -0.019 0.000 1.245 665 C CA -0.606 58.411 59.018 -0.002 0.000 1.523 665 C CB 1.404 29.112 27.740 -0.054 0.000 2.178 665 C HN 0.478 nan 8.230 nan 0.000 0.488 666 T N 2.418 116.972 114.554 -0.001 0.000 2.812 666 T HA 0.254 4.625 4.350 0.035 0.000 0.282 666 T C -0.370 174.366 174.700 0.061 0.000 0.990 666 T CA -0.280 61.819 62.100 -0.002 0.000 0.960 666 T CB 0.900 69.759 68.868 -0.014 0.000 0.948 666 T HN 0.667 nan 8.240 nan 0.000 0.438 667 N N 2.186 120.916 118.700 0.051 0.000 2.402 667 N HA 0.107 4.868 4.740 0.035 0.000 0.252 667 N C 1.168 176.728 175.510 0.083 0.000 1.118 667 N CA -0.290 52.837 53.050 0.128 0.000 0.945 667 N CB 0.815 39.344 38.487 0.071 0.000 1.147 667 N HN 0.655 nan 8.380 nan 0.000 0.495 668 T N 1.202 115.778 114.554 0.038 0.000 3.144 668 T HA 0.201 4.572 4.350 0.035 0.000 0.249 668 T C 0.567 175.399 174.700 0.220 0.000 1.089 668 T CA -0.147 62.011 62.100 0.097 0.000 0.989 668 T CB -0.391 68.479 68.868 0.003 0.000 0.992 668 T HN 0.309 nan 8.240 nan 0.000 0.540 669 L N 3.231 124.525 121.223 0.119 0.000 2.275 669 L HA 0.431 4.792 4.340 0.035 0.000 0.288 669 L C 0.944 177.764 176.870 -0.083 0.000 1.046 669 L CA -0.941 53.892 54.840 -0.012 0.000 0.805 669 L CB 1.097 43.107 42.059 -0.082 0.000 1.193 669 L HN 0.209 nan 8.230 nan 0.000 0.426 670 N N 0.883 119.308 118.700 -0.458 0.000 2.461 670 N HA -0.121 4.640 4.740 0.035 0.000 0.188 670 N C 0.454 175.783 175.510 -0.303 0.000 1.134 670 N CA 0.181 52.777 53.050 -0.756 0.000 0.878 670 N CB -0.090 37.704 38.487 -1.155 0.000 0.972 670 N HN 0.619 nan 8.380 nan 0.000 0.456 671 D N -0.923 119.376 120.400 -0.168 0.000 2.440 671 D HA 0.021 4.681 4.640 0.035 0.000 0.216 671 D C -0.141 176.139 176.300 -0.033 0.000 1.150 671 D CA -0.245 53.704 54.000 -0.085 0.000 0.832 671 D CB -0.254 40.508 40.800 -0.065 0.000 0.992 671 D HN 0.622 nan 8.370 nan 0.000 0.502 672 Q N -1.653 118.132 119.800 -0.025 0.000 2.418 672 Q HA 0.624 4.985 4.340 0.035 0.000 0.282 672 Q C -1.399 174.604 176.000 0.005 0.000 1.044 672 Q CA -0.872 54.929 55.803 -0.003 0.000 0.813 672 Q CB 1.534 30.274 28.738 0.003 0.000 1.428 672 Q HN -0.177 nan 8.270 nan 0.000 0.402 673 T N 2.021 116.572 114.554 -0.006 0.000 2.829 673 T HA 0.535 4.906 4.350 0.035 0.000 0.280 673 T C -0.466 174.206 174.700 -0.046 0.000 0.999 673 T CA -0.667 61.426 62.100 -0.012 0.000 0.983 673 T CB 0.701 69.569 68.868 -0.000 0.000 0.968 673 T HN 0.407 nan 8.240 nan 0.000 0.446 674 L N 2.742 123.916 121.223 -0.081 0.000 2.334 674 L HA 0.614 4.975 4.340 0.035 0.000 0.275 674 L C 0.386 177.220 176.870 -0.059 0.000 1.036 674 L CA -0.748 54.022 54.840 -0.117 0.000 0.807 674 L CB 1.310 43.181 42.059 -0.313 0.000 1.231 674 L HN 0.590 nan 8.230 nan 0.000 0.438 675 E N 1.133 121.324 120.200 -0.015 0.000 2.336 675 E HA 0.210 4.580 4.350 0.035 0.000 0.267 675 E C -0.710 175.902 176.600 0.020 0.000 0.906 675 E CA -0.945 55.453 56.400 -0.002 0.000 0.781 675 E CB 1.734 31.433 29.700 -0.001 0.000 1.261 675 E HN 0.546 nan 8.360 nan 0.000 0.436 676 N N 0.561 119.268 118.700 0.012 0.000 2.696 676 N HA -0.163 4.598 4.740 0.035 0.000 0.256 676 N C -1.627 173.897 175.510 0.023 0.000 1.031 676 N CA 0.285 53.344 53.050 0.016 0.000 0.730 676 N CB -0.866 37.627 38.487 0.010 0.000 0.894 676 N HN 0.215 nan 8.380 nan 0.000 0.544 677 V N 0.944 120.868 119.914 0.016 0.000 2.407 677 V HA 0.640 4.781 4.120 0.035 0.000 0.278 677 V C 0.921 177.009 176.094 -0.011 0.000 1.037 677 V CA 0.155 62.463 62.300 0.013 0.000 0.900 677 V CB 1.457 33.249 31.823 -0.051 0.000 0.983 677 V HN 0.536 nan 8.190 nan 0.000 0.459 678 T N 1.409 115.934 114.554 -0.048 0.000 2.901 678 T HA 0.730 5.101 4.350 0.035 0.000 0.293 678 T C -0.856 173.730 174.700 -0.189 0.000 1.084 678 T CA -0.808 61.240 62.100 -0.086 0.000 1.008 678 T CB 1.958 70.730 68.868 -0.161 0.000 1.170 678 T HN 0.207 nan 8.240 nan 0.000 0.509 679 V N 2.175 121.930 119.914 -0.265 0.000 2.293 679 V HA 0.368 4.509 4.120 0.035 0.000 0.275 679 V C 0.370 176.364 176.094 -0.168 0.000 1.021 679 V CA -0.733 61.311 62.300 -0.427 0.000 0.815 679 V CB 0.846 31.941 31.823 -1.214 0.000 1.025 679 V HN 0.990 nan 8.190 nan 0.000 0.448 680 Q N 4.985 124.674 119.800 -0.185 0.000 2.330 680 Q HA 0.401 4.762 4.340 0.035 0.000 0.279 680 Q C -0.837 175.222 176.000 0.099 0.000 1.024 680 Q CA 0.357 56.124 55.803 -0.060 0.000 0.900 680 Q CB 0.654 29.302 28.738 -0.149 0.000 1.221 680 Q HN 0.686 nan 8.270 nan 0.000 0.396 681 M N 3.725 123.481 119.600 0.261 0.000 2.263 681 M HA 0.351 4.852 4.480 0.035 0.000 0.295 681 M C -1.347 175.120 176.300 0.279 0.000 1.028 681 M CA -0.350 55.080 55.300 0.216 0.000 0.921 681 M CB 2.404 35.069 32.600 0.109 0.000 1.601 681 M HN 0.538 nan 8.290 nan 0.000 0.440 682 E N 4.799 125.145 120.200 0.243 0.000 2.182 682 E HA 0.408 4.779 4.350 0.035 0.000 0.258 682 E C -2.500 174.162 176.600 0.104 0.000 0.879 682 E CA -1.769 54.736 56.400 0.174 0.000 0.754 682 E CB 2.053 31.810 29.700 0.095 0.000 1.162 682 E HN 0.266 nan 8.360 nan 0.000 0.419 683 P HA 0.030 nan 4.420 nan 0.000 0.281 683 P C 0.685 177.862 177.300 -0.206 0.000 1.249 683 P CA -0.312 62.585 63.100 -0.338 0.000 0.810 683 P CB 1.403 32.950 31.700 -0.254 0.000 1.008 684 T N -1.978 112.410 114.554 -0.276 0.000 2.985 684 T HA 0.049 4.420 4.350 0.035 0.000 0.266 684 T C 0.667 175.320 174.700 -0.079 0.000 1.076 684 T CA 0.794 62.812 62.100 -0.137 0.000 1.135 684 T CB -0.070 68.722 68.868 -0.126 0.000 0.890 684 T HN 0.308 nan 8.240 nan 0.000 0.480 685 E N 0.652 120.802 120.200 -0.083 0.000 2.450 685 E HA 0.676 5.047 4.350 0.035 0.000 0.248 685 E C -0.127 176.547 176.600 0.124 0.000 0.930 685 E CA -0.849 55.575 56.400 0.039 0.000 0.854 685 E CB 1.112 30.870 29.700 0.097 0.000 1.355 685 E HN 0.164 nan 8.360 nan 0.000 0.402 686 A N 0.754 123.667 122.820 0.155 0.000 2.543 686 A HA 0.141 4.482 4.320 0.035 0.000 0.258 686 A C -0.561 177.103 177.584 0.133 0.000 1.391 686 A CA -0.011 52.094 52.037 0.114 0.000 1.066 686 A CB -1.062 17.963 19.000 0.042 0.000 0.972 686 A HN 0.284 nan 8.150 nan 0.000 0.560 687 Y N 0.140 120.489 120.300 0.083 0.000 2.346 687 Y HA 0.369 4.940 4.550 0.035 0.000 0.330 687 Y C 0.798 176.801 175.900 0.173 0.000 1.178 687 Y CA -0.273 57.936 58.100 0.182 0.000 1.331 687 Y CB 0.677 39.351 38.460 0.357 0.000 1.253 687 Y HN 0.502 nan 8.280 nan 0.000 0.529 688 E N 1.996 122.363 120.200 0.278 0.000 2.218 688 E HA 0.451 4.822 4.350 0.035 0.000 0.263 688 E C -1.667 175.054 176.600 0.200 0.000 0.879 688 E CA -0.719 55.800 56.400 0.198 0.000 0.762 688 E CB 1.288 31.056 29.700 0.113 0.000 1.166 688 E HN 0.440 nan 8.360 nan 0.000 0.415 689 V N 6.042 126.063 119.914 0.178 0.000 2.521 689 V HA 0.118 4.259 4.120 0.035 0.000 0.286 689 V C 0.568 176.677 176.094 0.026 0.000 1.034 689 V CA 0.200 62.550 62.300 0.083 0.000 1.045 689 V CB 0.239 32.075 31.823 0.022 0.000 0.974 689 V HN 0.626 nan 8.190 nan 0.000 0.480 693 V N 5.563 125.685 119.914 0.347 0.000 2.311 693 V HA 0.440 4.581 4.120 0.035 0.000 0.275 693 V C -2.231 174.017 176.094 0.256 0.000 1.022 693 V CA -1.837 60.611 62.300 0.247 0.000 0.830 693 V CB 1.008 32.961 31.823 0.216 0.000 1.012 693 V HN 0.397 nan 8.190 nan 0.000 0.452 694 P HA 0.335 nan 4.420 nan 0.000 0.276 694 P C -0.504 176.848 177.300 0.086 0.000 1.244 694 P CA -0.352 62.815 63.100 0.111 0.000 0.801 694 P CB 1.011 32.751 31.700 0.067 0.000 1.006 695 A N 2.922 125.772 122.820 0.049 0.000 2.309 695 A HA 0.198 4.539 4.320 0.035 0.000 0.290 695 A C 1.461 179.053 177.584 0.014 0.000 1.206 695 A CA -0.497 51.555 52.037 0.024 0.000 0.850 695 A CB -0.011 18.986 19.000 -0.006 0.000 1.118 695 A HN 0.374 nan 8.150 nan 0.000 0.523 696 R N 1.161 121.671 120.500 0.017 0.000 2.092 696 R HA -0.009 4.352 4.340 0.035 0.000 0.231 696 R C 0.375 176.675 176.300 -0.000 0.000 1.119 696 R CA 1.306 57.413 56.100 0.011 0.000 0.970 696 R CB -0.214 30.093 30.300 0.013 0.000 0.864 696 R HN 0.627 nan 8.270 nan 0.000 0.440 697 S N -0.140 115.556 115.700 -0.007 0.000 2.603 697 S HA 0.425 4.916 4.470 0.035 0.000 0.274 697 S C -1.228 173.356 174.600 -0.026 0.000 1.168 697 S CA -0.690 57.501 58.200 -0.015 0.000 0.963 697 S CB 0.993 64.189 63.200 -0.007 0.000 1.078 697 S HN 0.113 nan 8.310 nan 0.000 0.477 698 L N 5.568 126.765 121.223 -0.043 0.000 2.502 698 L HA 0.420 4.781 4.340 0.035 0.000 0.247 698 L C -2.440 174.413 176.870 -0.028 0.000 1.180 698 L CA -1.914 52.896 54.840 -0.051 0.000 0.956 698 L CB 1.205 43.206 42.059 -0.098 0.000 1.282 698 L HN 0.405 nan 8.230 nan 0.000 0.470 699 P HA -0.068 nan 4.420 nan 0.000 0.272 699 P C -0.500 176.836 177.300 0.059 0.000 1.230 699 P CA -0.281 62.838 63.100 0.032 0.000 0.788 699 P CB 0.356 32.073 31.700 0.029 0.000 0.949 700 Y N 2.384 122.667 120.300 -0.028 0.000 2.916 700 Y HA -0.195 4.376 4.550 0.035 0.000 0.344 700 Y C 1.006 176.893 175.900 -0.022 0.000 1.282 700 Y CA 0.842 58.926 58.100 -0.027 0.000 1.604 700 Y CB -0.986 37.459 38.460 -0.025 0.000 1.207 700 Y HN 0.432 nan 8.280 nan 0.000 0.561 701 N N 3.049 121.459 118.700 -0.485 0.000 2.708 701 N HA -0.266 4.495 4.740 0.035 0.000 0.251 701 N C -1.217 174.138 175.510 -0.259 0.000 1.123 701 N CA 1.494 54.234 53.050 -0.516 0.000 0.739 701 N CB -0.965 36.964 38.487 -0.931 0.000 1.113 701 N HN 0.829 nan 8.380 nan 0.000 0.561 702 Q N -0.077 119.634 119.800 -0.149 0.000 2.454 702 Q HA 0.366 4.727 4.340 0.035 0.000 0.255 702 Q C -2.482 173.482 176.000 -0.059 0.000 1.034 702 Q CA -1.503 54.248 55.803 -0.087 0.000 0.736 702 Q CB 1.604 30.308 28.738 -0.056 0.000 1.210 702 Q HN 0.097 nan 8.270 nan 0.000 0.500 703 P HA 0.153 nan 4.420 nan 0.000 0.269 703 P C -0.234 177.053 177.300 -0.022 0.000 1.209 703 P CA -0.018 63.062 63.100 -0.033 0.000 0.776 703 P CB 0.888 32.574 31.700 -0.024 0.000 0.876 704 G N 0.106 108.893 108.800 -0.021 0.000 2.672 704 G HA2 0.587 4.568 3.960 0.035 0.000 0.292 704 G HA3 0.587 4.568 3.960 0.035 0.000 0.292 704 G C -1.549 173.339 174.900 -0.020 0.000 1.375 704 G CA -0.472 44.619 45.100 -0.015 0.000 0.890 704 G HN 0.342 nan 8.290 nan 0.000 0.476 705 T N -0.056 114.481 114.554 -0.029 0.000 2.807 705 T HA 0.552 4.923 4.350 0.035 0.000 0.279 705 T C 0.039 174.660 174.700 -0.132 0.000 0.993 705 T CA -0.330 61.709 62.100 -0.100 0.000 0.970 705 T CB 0.621 69.409 68.868 -0.134 0.000 0.950 705 T HN 1.059 nan 8.240 nan 0.000 0.441 706 C N 2.419 121.647 119.300 -0.120 0.000 2.719 706 C HA 0.946 5.427 4.460 0.035 0.000 0.327 706 C C -1.452 173.525 174.990 -0.022 0.000 1.238 706 C CA -1.116 57.895 59.018 -0.011 0.000 1.727 706 C CB 0.115 27.915 27.740 0.100 0.000 2.256 706 C HN 0.834 nan 8.230 nan 0.000 0.489 707 Y N -0.713 119.825 120.300 0.397 0.000 2.553 707 Y HA 0.653 5.224 4.550 0.035 0.000 0.347 707 Y C 0.305 176.496 175.900 0.485 0.000 1.019 707 Y CA -0.549 57.830 58.100 0.465 0.000 1.032 707 Y CB 2.419 41.189 38.460 0.518 0.000 1.284 707 Y HN 0.752 nan 8.280 nan 0.000 0.466 708 T N 3.541 118.482 114.554 0.646 0.000 2.841 708 T HA 0.439 4.810 4.350 0.035 0.000 0.285 708 T C -1.449 173.414 174.700 0.271 0.000 0.991 708 T CA -0.520 61.823 62.100 0.406 0.000 0.966 708 T CB 1.060 70.213 68.868 0.475 0.000 0.962 708 T HN 0.417 nan 8.240 nan 0.000 0.438 709 L N 5.847 127.137 121.223 0.111 0.000 2.282 709 L HA 0.813 5.174 4.340 0.035 0.000 0.288 709 L C -0.474 176.426 176.870 0.050 0.000 1.033 709 L CA -0.544 54.299 54.840 0.005 0.000 0.807 709 L CB 0.931 42.997 42.059 0.012 0.000 1.209 709 L HN 0.534 nan 8.230 nan 0.000 0.423 710 V N 2.703 122.684 119.914 0.111 0.000 2.823 710 V HA 0.986 5.127 4.120 0.035 0.000 0.312 710 V C -0.074 176.159 176.094 0.230 0.000 1.072 710 V CA -0.397 62.037 62.300 0.224 0.000 0.937 710 V CB 1.310 33.393 31.823 0.433 0.000 1.013 710 V HN 1.096 nan 8.190 nan 0.000 0.430 711 A N 4.500 127.432 122.820 0.187 0.000 2.316 711 A HA 0.771 5.112 4.320 0.035 0.000 0.284 711 A C -0.047 177.484 177.584 -0.090 0.000 1.115 711 A CA -0.702 51.334 52.037 -0.002 0.000 0.812 711 A CB 0.341 19.322 19.000 -0.031 0.000 1.064 711 A HN 1.024 nan 8.150 nan 0.000 0.489 712 L N 2.018 123.089 121.223 -0.253 0.000 2.453 712 L HA 0.285 4.646 4.340 0.035 0.000 0.261 712 L C -1.968 174.681 176.870 -0.368 0.000 1.179 712 L CA -1.815 52.794 54.840 -0.386 0.000 0.813 712 L CB 0.443 42.361 42.059 -0.236 0.000 1.110 712 L HN 0.444 nan 8.230 nan 0.000 0.466 713 P HA 0.047 nan 4.420 nan 0.000 0.263 713 P C -0.530 176.680 177.300 -0.151 0.000 1.195 713 P CA 0.206 63.154 63.100 -0.253 0.000 0.762 713 P CB 0.536 32.106 31.700 -0.217 0.000 0.799 714 K N 2.947 123.285 120.400 -0.103 0.000 2.161 714 K HA -0.053 4.288 4.320 0.035 0.000 0.205 714 K C 1.826 178.395 176.600 -0.051 0.000 1.035 714 K CA 0.491 56.733 56.287 -0.075 0.000 0.970 714 K CB -0.231 32.232 32.500 -0.061 0.000 0.866 714 K HN 0.430 nan 8.250 nan 0.000 0.461 715 E N 1.929 122.106 120.200 -0.038 0.000 2.051 715 E HA -0.202 4.168 4.350 0.035 0.000 0.192 715 E C 0.132 176.717 176.600 -0.026 0.000 0.991 715 E CA 1.612 57.996 56.400 -0.026 0.000 0.799 715 E CB -0.357 29.335 29.700 -0.014 0.000 0.748 715 E HN 0.097 nan 8.360 nan 0.000 0.449 716 D N 1.052 121.435 120.400 -0.027 0.000 2.432 716 D HA 0.231 4.892 4.640 0.035 0.000 0.265 716 D C -2.094 174.185 176.300 -0.035 0.000 1.160 716 D CA -2.587 51.399 54.000 -0.024 0.000 0.911 716 D CB 1.455 42.249 40.800 -0.010 0.000 1.052 716 D HN -0.136 nan 8.370 nan 0.000 0.508 717 P HA -0.037 nan 4.420 nan 0.000 0.230 717 P C 1.177 178.449 177.300 -0.047 0.000 1.158 717 P CA 0.740 63.810 63.100 -0.050 0.000 0.769 717 P CB -0.029 31.645 31.700 -0.042 0.000 0.807 718 T N -3.677 110.851 114.554 -0.043 0.000 3.113 718 T HA 0.182 4.553 4.350 0.035 0.000 0.256 718 T C 1.195 175.885 174.700 -0.017 0.000 1.131 718 T CA 0.184 62.260 62.100 -0.041 0.000 1.074 718 T CB -0.717 68.132 68.868 -0.031 0.000 0.944 718 T HN 0.038 nan 8.240 nan 0.000 0.516 719 A N 2.121 124.941 122.820 0.000 0.000 3.063 719 A HA 0.550 4.891 4.320 0.035 0.000 0.263 719 A C 1.615 179.270 177.584 0.118 0.000 1.736 719 A CA -0.207 51.860 52.037 0.050 0.000 1.408 719 A CB -0.802 18.231 19.000 0.054 0.000 1.108 719 A HN 0.623 nan 8.150 nan 0.000 0.621 720 V N -1.736 118.222 119.914 0.074 0.000 3.052 720 V HA 0.317 4.458 4.120 0.035 0.000 0.254 720 V C 1.167 177.421 176.094 0.267 0.000 1.100 720 V CA 0.648 63.011 62.300 0.104 0.000 1.112 720 V CB -1.111 30.512 31.823 -0.334 0.000 0.738 720 V HN 0.761 nan 8.190 nan 0.000 0.469 721 A N -0.129 122.790 122.820 0.166 0.000 2.450 721 A HA 0.565 4.906 4.320 0.035 0.000 0.255 721 A C -0.180 177.442 177.584 0.063 0.000 1.096 721 A CA 0.404 52.516 52.037 0.125 0.000 0.778 721 A CB -0.012 19.057 19.000 0.115 0.000 1.031 721 A HN 0.865 nan 8.150 nan 0.000 0.494 722 C N 1.817 121.080 119.300 -0.062 0.000 3.006 722 C HA 0.688 5.169 4.460 0.035 0.000 0.359 722 C C -0.227 174.564 174.990 -0.330 0.000 1.103 722 C CA -0.219 58.618 59.018 -0.302 0.000 1.286 722 C CB 1.065 28.363 27.740 -0.735 0.000 1.694 722 C HN 0.951 nan 8.230 nan 0.000 0.511 723 T N 4.766 119.105 114.554 -0.358 0.000 2.797 723 T HA 0.647 5.018 4.350 0.035 0.000 0.279 723 T C -1.027 173.425 174.700 -0.412 0.000 0.991 723 T CA 0.029 61.985 62.100 -0.240 0.000 0.979 723 T CB 0.587 69.391 68.868 -0.106 0.000 0.943 723 T HN 0.411 nan 8.240 nan 0.000 0.444 724 F N 1.615 121.506 119.950 -0.098 0.000 2.426 724 F HA 0.405 4.953 4.527 0.035 0.000 0.348 724 F C 0.919 176.685 175.800 -0.058 0.000 1.124 724 F CA -0.859 57.082 58.000 -0.098 0.000 1.008 724 F CB 1.407 40.294 39.000 -0.188 0.000 1.139 724 F HN 0.395 nan 8.300 nan 0.000 0.452 725 S N 2.247 118.010 115.700 0.106 0.000 2.531 725 S HA 0.336 4.827 4.470 0.035 0.000 0.279 725 S C -0.506 174.145 174.600 0.086 0.000 1.305 725 S CA -0.458 57.786 58.200 0.073 0.000 1.058 725 S CB 0.352 63.577 63.200 0.041 0.000 0.899 725 S HN 0.631 nan 8.310 nan 0.000 0.493 726 C N 4.005 123.336 119.300 0.052 0.000 2.455 726 C HA 0.765 5.246 4.460 0.035 0.000 0.320 726 C C -0.025 174.960 174.990 -0.009 0.000 1.226 726 C CA -0.756 58.271 59.018 0.014 0.000 1.569 726 C CB 0.655 28.401 27.740 0.009 0.000 2.200 726 C HN 0.932 nan 8.230 nan 0.000 0.491 727 M N 3.932 123.506 119.600 -0.043 0.000 2.224 727 M HA 0.528 5.029 4.480 0.035 0.000 0.281 727 M C -0.998 175.262 176.300 -0.067 0.000 1.025 727 M CA -0.202 55.078 55.300 -0.033 0.000 0.954 727 M CB 1.224 33.799 32.600 -0.041 0.000 1.639 727 M HN 0.702 nan 8.290 nan 0.000 0.461 728 M N 4.393 123.997 119.600 0.007 0.000 2.239 728 M HA 0.279 4.780 4.480 0.035 0.000 0.348 728 M C -0.549 175.755 176.300 0.008 0.000 1.239 728 M CA 0.721 56.036 55.300 0.025 0.000 1.114 728 M CB 0.540 33.232 32.600 0.153 0.000 1.641 728 M HN 0.506 nan 8.290 nan 0.000 0.453 729 K N 4.191 124.558 120.400 -0.055 0.000 2.378 729 K HA 0.753 5.094 4.320 0.035 0.000 0.252 729 K C -1.367 175.187 176.600 -0.077 0.000 0.931 729 K CA -0.550 55.602 56.287 -0.225 0.000 0.794 729 K CB 2.124 34.489 32.500 -0.226 0.000 1.181 729 K HN 0.581 nan 8.250 nan 0.000 0.425 730 F N -2.525 117.350 119.950 -0.125 0.000 2.770 730 F HA 0.323 4.871 4.527 0.035 0.000 0.313 730 F C -0.974 174.753 175.800 -0.122 0.000 1.154 730 F CA -1.081 56.839 58.000 -0.132 0.000 0.923 730 F CB 0.984 39.882 39.000 -0.170 0.000 1.301 730 F HN 0.151 nan 8.300 nan 0.000 0.449 731 T N 2.064 116.694 114.554 0.128 0.000 2.799 731 T HA 0.615 4.986 4.350 0.035 0.000 0.286 731 T C -0.625 174.102 174.700 0.044 0.000 0.973 731 T CA -0.547 61.564 62.100 0.018 0.000 1.035 731 T CB 1.491 70.353 68.868 -0.009 0.000 0.932 731 T HN 0.565 nan 8.240 nan 0.000 0.469 732 V N 4.641 124.453 119.914 -0.170 0.000 2.427 732 V HA 0.423 4.564 4.120 0.035 0.000 0.286 732 V C 0.134 176.067 176.094 -0.268 0.000 1.034 732 V CA -0.645 61.497 62.300 -0.263 0.000 0.893 732 V CB 1.276 32.730 31.823 -0.614 0.000 0.982 732 V HN 0.725 nan 8.190 nan 0.000 0.452 733 K N 3.105 123.439 120.400 -0.110 0.000 2.413 733 K HA 0.392 4.733 4.320 0.035 0.000 0.257 733 K C -1.077 175.522 176.600 -0.002 0.000 0.946 733 K CA -0.792 55.472 56.287 -0.038 0.000 0.823 733 K CB 1.537 34.029 32.500 -0.014 0.000 1.109 733 K HN 0.633 nan 8.250 nan 0.000 0.427 734 D N 2.344 122.770 120.400 0.044 0.000 2.424 734 D HA 0.070 4.731 4.640 0.035 0.000 0.244 734 D C 0.117 176.433 176.300 0.027 0.000 1.134 734 D CA 0.153 54.184 54.000 0.052 0.000 0.881 734 D CB 0.621 41.471 40.800 0.084 0.000 1.191 734 D HN 0.557 nan 8.370 nan 0.000 0.445 735 C N 0.130 119.437 119.300 0.012 0.000 3.090 735 C HA 0.556 5.037 4.460 0.035 0.000 0.305 735 C C -0.281 174.702 174.990 -0.012 0.000 1.292 735 C CA -1.161 57.858 59.018 0.003 0.000 1.482 735 C CB 1.305 29.046 27.740 0.003 0.000 1.897 735 C HN 0.542 nan 8.230 nan 0.000 0.469 736 D N 2.066 122.459 120.400 -0.012 0.000 2.317 736 D HA 0.421 5.082 4.640 0.035 0.000 0.252 736 D C -1.430 174.847 176.300 -0.038 0.000 1.174 736 D CA -1.142 52.845 54.000 -0.021 0.000 0.866 736 D CB 1.286 42.079 40.800 -0.012 0.000 1.127 736 D HN 0.402 nan 8.370 nan 0.000 0.467 737 P HA -0.138 nan 4.420 nan 0.000 0.218 737 P C 1.030 178.292 177.300 -0.065 0.000 1.148 737 P CA 1.280 64.319 63.100 -0.101 0.000 0.822 737 P CB 0.099 31.721 31.700 -0.129 0.000 0.784 738 T N -5.782 108.748 114.554 -0.040 0.000 3.033 738 T HA 0.038 4.409 4.350 0.035 0.000 0.248 738 T C 1.597 176.290 174.700 -0.011 0.000 1.040 738 T CA 1.056 63.142 62.100 -0.023 0.000 1.133 738 T CB -1.259 67.596 68.868 -0.021 0.000 0.895 738 T HN -0.043 nan 8.240 nan 0.000 0.465 739 T N 0.522 115.070 114.554 -0.010 0.000 3.065 739 T HA 0.413 4.783 4.350 0.035 0.000 0.252 739 T C 1.889 176.590 174.700 0.002 0.000 1.099 739 T CA 0.482 62.581 62.100 -0.003 0.000 1.063 739 T CB -0.355 68.511 68.868 -0.002 0.000 0.948 739 T HN 0.708 nan 8.240 nan 0.000 0.506 740 G N 2.097 110.897 108.800 0.000 0.000 2.228 740 G HA2 -0.310 3.671 3.960 0.035 0.000 0.270 740 G HA3 -0.310 3.671 3.960 0.035 0.000 0.270 740 G C -0.007 174.897 174.900 0.007 0.000 0.976 740 G CA 0.225 45.330 45.100 0.007 0.000 0.636 740 G HN 0.575 nan 8.290 nan 0.000 0.542 741 E N 1.494 121.697 120.200 0.004 0.000 2.480 741 E HA 0.311 4.682 4.350 0.035 0.000 0.258 741 E C 0.115 176.720 176.600 0.008 0.000 0.984 741 E CA 0.693 57.097 56.400 0.007 0.000 0.930 741 E CB 0.323 30.027 29.700 0.006 0.000 0.936 741 E HN 0.251 nan 8.360 nan 0.000 0.466 742 T N 2.746 117.307 114.554 0.011 0.000 2.859 742 T HA 0.106 4.477 4.350 0.035 0.000 0.281 742 T C -0.423 174.288 174.700 0.018 0.000 1.005 742 T CA -0.782 61.327 62.100 0.014 0.000 1.025 742 T CB 1.148 70.024 68.868 0.013 0.000 0.977 742 T HN 0.311 nan 8.240 nan 0.000 0.458 743 D N 1.536 121.951 120.400 0.025 0.000 2.347 743 D HA 0.129 4.790 4.640 0.035 0.000 0.235 743 D C 0.559 176.879 176.300 0.033 0.000 1.149 743 D CA -0.561 53.458 54.000 0.032 0.000 0.850 743 D CB 1.265 42.093 40.800 0.046 0.000 1.061 743 D HN 0.499 nan 8.370 nan 0.000 0.487 744 D N 2.713 123.130 120.400 0.028 0.000 2.378 744 D HA -0.082 4.579 4.640 0.035 0.000 0.227 744 D C -0.205 176.116 176.300 0.034 0.000 1.012 744 D CA 0.507 54.522 54.000 0.026 0.000 0.905 744 D CB 0.248 41.060 40.800 0.020 0.000 0.895 744 D HN 0.449 nan 8.370 nan 0.000 0.532 745 E N 0.115 120.344 120.200 0.047 0.000 1.924 745 E HA 0.370 4.741 4.350 0.035 0.000 0.261 745 E C 0.313 176.971 176.600 0.098 0.000 1.088 745 E CA -0.571 55.867 56.400 0.063 0.000 0.909 745 E CB 0.954 30.691 29.700 0.061 0.000 1.112 745 E HN 0.211 nan 8.360 nan 0.000 0.425 746 G N 1.941 110.785 108.800 0.075 0.000 2.547 746 G HA2 0.381 4.362 3.960 0.035 0.000 0.291 746 G HA3 0.381 4.362 3.960 0.035 0.000 0.291 746 G C -0.885 174.102 174.900 0.145 0.000 1.211 746 G CA -0.309 44.829 45.100 0.063 0.000 0.950 746 G HN 0.459 nan 8.290 nan 0.000 0.504 747 Y N -2.342 117.979 120.300 0.035 0.000 2.553 747 Y HA 0.652 5.223 4.550 0.035 0.000 0.347 747 Y C -0.289 175.615 175.900 0.008 0.000 1.019 747 Y CA -1.479 56.632 58.100 0.018 0.000 1.032 747 Y CB 1.071 39.541 38.460 0.017 0.000 1.284 747 Y HN 0.512 nan 8.280 nan 0.000 0.466 748 E N 2.251 122.510 120.200 0.098 0.000 2.354 748 E HA 0.248 4.619 4.350 0.035 0.000 0.269 748 E C -1.165 175.407 176.600 -0.048 0.000 1.036 748 E CA -0.109 56.263 56.400 -0.046 0.000 0.876 748 E CB 0.975 30.643 29.700 -0.052 0.000 1.009 748 E HN 0.601 nan 8.360 nan 0.000 0.416 749 D N 0.860 121.058 120.400 -0.337 0.000 2.626 749 D HA 0.233 4.894 4.640 0.035 0.000 0.278 749 D C -1.380 174.354 176.300 -0.943 0.000 1.211 749 D CA -0.457 53.292 54.000 -0.418 0.000 0.903 749 D CB 1.528 42.240 40.800 -0.147 0.000 1.408 749 D HN 0.536 nan 8.370 nan 0.000 0.454 750 E N -0.475 119.366 120.200 -0.598 0.000 2.429 750 E HA 0.584 4.955 4.350 0.035 0.000 0.276 750 E C -1.660 174.970 176.600 0.050 0.000 0.953 750 E CA -0.972 55.177 56.400 -0.419 0.000 0.787 750 E CB 2.628 32.200 29.700 -0.214 0.000 1.307 750 E HN 0.339 nan 8.360 nan 0.000 0.458 751 Y N 0.744 121.075 120.300 0.051 0.000 2.358 751 Y HA 0.299 4.869 4.550 0.035 0.000 0.324 751 Y C -1.586 174.369 175.900 0.092 0.000 1.123 751 Y CA -0.813 57.394 58.100 0.177 0.000 1.067 751 Y CB 1.701 40.386 38.460 0.374 0.000 1.230 751 Y HN 0.492 nan 8.280 nan 0.000 0.429 752 V N 7.231 127.016 119.914 -0.215 0.000 2.572 752 V HA 0.213 4.354 4.120 0.035 0.000 0.291 752 V C 0.210 176.259 176.094 -0.074 0.000 1.039 752 V CA 0.087 62.309 62.300 -0.131 0.000 1.055 752 V CB 0.495 32.223 31.823 -0.159 0.000 0.969 752 V HN 0.656 nan 8.190 nan 0.000 0.482 753 L N 3.434 124.683 121.223 0.044 0.000 2.335 753 L HA 0.560 4.921 4.340 0.035 0.000 0.268 753 L C 0.487 177.394 176.870 0.061 0.000 1.016 753 L CA -0.948 53.953 54.840 0.102 0.000 0.805 753 L CB 1.165 43.288 42.059 0.107 0.000 1.311 753 L HN 0.544 nan 8.230 nan 0.000 0.456 754 E N 0.397 120.646 120.200 0.081 0.000 2.418 754 E HA 0.016 4.387 4.350 0.035 0.000 0.261 754 E C -1.101 175.539 176.600 0.067 0.000 1.070 754 E CA -0.461 55.978 56.400 0.065 0.000 0.931 754 E CB 0.476 30.220 29.700 0.073 0.000 0.954 754 E HN 0.338 nan 8.360 nan 0.000 0.439 755 D N 1.183 121.617 120.400 0.057 0.000 2.423 755 D HA 0.086 4.747 4.640 0.035 0.000 0.238 755 D C -0.589 175.759 176.300 0.080 0.000 1.142 755 D CA 0.054 54.093 54.000 0.065 0.000 0.884 755 D CB 0.492 41.321 40.800 0.048 0.000 1.199 755 D HN 0.076 nan 8.370 nan 0.000 0.438 756 L N 2.080 123.365 121.223 0.104 0.000 2.313 756 L HA 0.271 4.632 4.340 0.035 0.000 0.283 756 L C -0.566 176.392 176.870 0.146 0.000 1.013 756 L CA -0.452 54.449 54.840 0.101 0.000 0.816 756 L CB 1.277 43.356 42.059 0.033 0.000 1.236 756 L HN 0.132 nan 8.230 nan 0.000 0.419 757 E N 4.374 124.642 120.200 0.114 0.000 2.191 757 E HA 0.432 4.803 4.350 0.035 0.000 0.278 757 E C -1.075 175.609 176.600 0.141 0.000 0.972 757 E CA -0.521 55.945 56.400 0.110 0.000 0.804 757 E CB 2.339 32.088 29.700 0.081 0.000 1.110 757 E HN 0.351 nan 8.360 nan 0.000 0.394 758 V N 2.597 122.604 119.914 0.156 0.000 2.459 758 V HA 0.460 4.601 4.120 0.035 0.000 0.295 758 V C 0.415 176.601 176.094 0.154 0.000 1.029 758 V CA -0.424 61.985 62.300 0.182 0.000 0.874 758 V CB 1.794 33.764 31.823 0.244 0.000 0.985 758 V HN 0.893 nan 8.190 nan 0.000 0.438 759 T N 0.787 115.435 114.554 0.156 0.000 2.831 759 T HA 0.385 4.756 4.350 0.035 0.000 0.287 759 T C 0.965 175.757 174.700 0.153 0.000 1.070 759 T CA 0.108 62.270 62.100 0.104 0.000 1.010 759 T CB 1.543 70.397 68.868 -0.022 0.000 1.264 759 T HN 0.263 nan 8.240 nan 0.000 0.532 760 V N 1.264 121.170 119.914 -0.013 0.000 2.370 760 V HA -0.143 3.998 4.120 0.035 0.000 0.252 760 V C 2.833 178.977 176.094 0.082 0.000 1.068 760 V CA 3.017 65.314 62.300 -0.005 0.000 1.061 760 V CB -1.433 30.280 31.823 -0.183 0.000 0.656 760 V HN 1.063 nan 8.190 nan 0.000 0.455 761 A N -0.761 122.024 122.820 -0.057 0.000 2.070 761 A HA -0.217 4.124 4.320 0.035 0.000 0.220 761 A C 1.847 179.476 177.584 0.074 0.000 1.159 761 A CA 1.778 53.812 52.037 -0.006 0.000 0.656 761 A CB -0.584 18.376 19.000 -0.067 0.000 0.800 761 A HN 0.693 nan 8.150 nan 0.000 0.453 762 D N -1.200 119.269 120.400 0.116 0.000 2.347 762 D HA -0.046 4.615 4.640 0.035 0.000 0.215 762 D C 0.663 176.939 176.300 -0.041 0.000 0.976 762 D CA 0.940 54.954 54.000 0.024 0.000 0.884 762 D CB -0.172 40.619 40.800 -0.015 0.000 0.915 762 D HN 0.680 nan 8.370 nan 0.000 0.526 763 H N -0.812 118.320 119.070 0.103 0.000 2.586 763 H HA 0.364 4.941 4.556 0.035 0.000 0.273 763 H C 0.216 175.642 175.328 0.163 0.000 0.997 763 H CA 0.073 56.170 56.048 0.081 0.000 1.177 763 H CB 0.879 30.726 29.762 0.142 0.000 1.471 763 H HN 0.012 nan 8.280 nan 0.000 0.538 764 I N 0.764 121.532 120.570 0.331 0.000 2.582 764 I HA 0.202 4.393 4.170 0.035 0.000 0.292 764 I C -0.757 175.511 176.117 0.252 0.000 1.066 764 I CA -1.229 60.283 61.300 0.353 0.000 1.053 764 I CB 2.306 40.474 38.000 0.279 0.000 1.241 764 I HN -0.088 nan 8.210 nan 0.000 0.421 765 Q N 6.570 126.516 119.800 0.243 0.000 2.314 765 Q HA 0.309 4.670 4.340 0.035 0.000 0.259 765 Q C -0.746 175.303 176.000 0.081 0.000 0.951 765 Q CA -0.692 55.125 55.803 0.023 0.000 0.909 765 Q CB 1.189 29.784 28.738 -0.239 0.000 1.236 765 Q HN 0.528 nan 8.270 nan 0.000 0.444 766 K N 1.287 121.727 120.400 0.067 0.000 2.414 766 K HA 0.410 4.751 4.320 0.035 0.000 0.272 766 K C -0.832 175.807 176.600 0.065 0.000 0.993 766 K CA -0.655 55.698 56.287 0.109 0.000 0.964 766 K CB 1.019 33.597 32.500 0.131 0.000 0.925 766 K HN 0.329 nan 8.250 nan 0.000 0.487 767 V N 4.000 123.966 119.914 0.087 0.000 2.851 767 V HA 0.289 4.430 4.120 0.035 0.000 0.307 767 V C -1.064 175.000 176.094 -0.049 0.000 1.129 767 V CA -1.087 61.217 62.300 0.007 0.000 0.932 767 V CB 2.123 33.974 31.823 0.047 0.000 1.024 767 V HN 1.001 nan 8.190 nan 0.000 0.426 768 M N 6.397 125.870 119.600 -0.211 0.000 2.233 768 M HA 0.497 4.998 4.480 0.035 0.000 0.350 768 M C -0.779 175.522 176.300 0.002 0.000 1.176 768 M CA 0.177 55.322 55.300 -0.259 0.000 1.150 768 M CB 0.422 32.826 32.600 -0.327 0.000 1.530 768 M HN 0.482 nan 8.290 nan 0.000 0.459 769 K N 6.114 126.590 120.400 0.127 0.000 2.502 769 K HA 0.306 4.647 4.320 0.035 0.000 0.254 769 K C 0.048 176.744 176.600 0.160 0.000 0.947 769 K CA -0.284 56.090 56.287 0.144 0.000 0.834 769 K CB 1.603 34.225 32.500 0.202 0.000 1.112 769 K HN 0.866 nan 8.250 nan 0.000 0.427 770 L N 0.880 122.166 121.223 0.105 0.000 2.217 770 L HA -0.035 4.326 4.340 0.035 0.000 0.211 770 L C 0.699 177.635 176.870 0.110 0.000 1.107 770 L CA 0.828 55.727 54.840 0.098 0.000 0.783 770 L CB 0.043 42.139 42.059 0.063 0.000 0.919 770 L HN 0.476 nan 8.230 nan 0.000 0.442 771 N N -0.649 118.120 118.700 0.115 0.000 2.682 771 N HA 0.045 4.806 4.740 0.035 0.000 0.252 771 N C 0.308 175.912 175.510 0.157 0.000 1.081 771 N CA -0.386 52.736 53.050 0.121 0.000 0.844 771 N CB 0.794 39.328 38.487 0.078 0.000 1.167 771 N HN -0.017 nan 8.380 nan 0.000 0.523 772 F N 2.612 122.595 119.950 0.056 0.000 2.134 772 F HA -0.069 4.479 4.527 0.034 0.000 0.299 772 F C 2.113 177.974 175.800 0.102 0.000 1.097 772 F CA 1.644 59.688 58.000 0.074 0.000 1.264 772 F CB 0.332 39.345 39.000 0.022 0.000 1.001 772 F HN 0.584 nan 8.300 nan 0.000 0.479 773 E N 0.174 120.507 120.200 0.221 0.000 2.118 773 E HA -0.239 4.132 4.350 0.035 0.000 0.195 773 E C 2.228 178.893 176.600 0.110 0.000 0.992 773 E CA 1.086 57.576 56.400 0.150 0.000 0.804 773 E CB -0.301 29.471 29.700 0.120 0.000 0.741 773 E HN 0.472 nan 8.360 nan 0.000 0.458 774 A N 1.086 123.949 122.820 0.072 0.000 1.902 774 A HA -0.084 4.257 4.320 0.035 0.000 0.217 774 A C 2.390 179.986 177.584 0.020 0.000 1.181 774 A CA 1.743 53.809 52.037 0.049 0.000 0.623 774 A CB -0.748 18.277 19.000 0.041 0.000 0.818 774 A HN 0.423 nan 8.150 nan 0.000 0.443 775 A N -1.328 121.477 122.820 -0.024 0.000 1.902 775 A HA -0.175 4.166 4.320 0.035 0.000 0.217 775 A C 2.123 179.663 177.584 -0.072 0.000 1.181 775 A CA 1.287 53.282 52.037 -0.070 0.000 0.623 775 A CB -0.929 17.995 19.000 -0.127 0.000 0.818 775 A HN 0.835 nan 8.150 nan 0.000 0.443 776 W N 1.150 122.238 121.300 -0.353 0.000 2.335 776 W HA -0.204 4.476 4.660 0.033 0.000 0.311 776 W C 1.138 177.585 176.519 -0.120 0.000 1.213 776 W CA 2.088 59.268 57.345 -0.275 0.000 1.274 776 W CB -0.205 29.104 29.460 -0.252 0.000 1.148 776 W HN 0.414 nan 8.180 nan 0.000 0.498 777 D N -0.078 120.384 120.400 0.103 0.000 2.117 777 D HA -0.218 4.443 4.640 0.035 0.000 0.198 777 D C 1.917 178.191 176.300 -0.043 0.000 0.982 777 D CA 1.677 55.691 54.000 0.025 0.000 0.828 777 D CB -0.674 40.169 40.800 0.071 0.000 0.967 777 D HN 0.407 nan 8.370 nan 0.000 0.464 778 E N 0.665 120.846 120.200 -0.032 0.000 2.058 778 E HA -0.152 4.219 4.350 0.035 0.000 0.194 778 E C 2.053 178.615 176.600 -0.064 0.000 0.997 778 E CA 0.902 57.281 56.400 -0.036 0.000 0.801 778 E CB 0.158 29.847 29.700 -0.018 0.000 0.746 778 E HN 0.002 nan 8.360 nan 0.000 0.450 779 V N 0.388 120.240 119.914 -0.102 0.000 2.358 779 V HA -0.068 4.073 4.120 0.035 0.000 0.246 779 V C 1.388 177.380 176.094 -0.171 0.000 1.047 779 V CA 1.214 63.438 62.300 -0.128 0.000 1.035 779 V CB -1.128 30.593 31.823 -0.171 0.000 0.658 779 V HN 0.656 nan 8.190 nan 0.000 0.452 780 G N 1.299 109.960 108.800 -0.231 0.000 2.855 780 G HA2 -0.237 3.744 3.960 0.035 0.000 0.352 780 G HA3 -0.237 3.744 3.960 0.035 0.000 0.352 780 G C -0.078 174.649 174.900 -0.288 0.000 1.415 780 G CA 0.154 45.117 45.100 -0.228 0.000 0.871 780 G HN 0.630 nan 8.290 nan 0.000 0.543 781 D N -0.954 119.303 120.400 -0.239 0.000 2.388 781 D HA 0.088 4.749 4.640 0.035 0.000 0.221 781 D C 1.354 177.511 176.300 -0.238 0.000 1.133 781 D CA 0.910 54.771 54.000 -0.233 0.000 0.831 781 D CB 0.247 40.950 40.800 -0.162 0.000 0.962 781 D HN 0.768 nan 8.370 nan 0.000 0.502 782 E N -0.141 119.866 120.200 -0.321 0.000 2.085 782 E HA -0.195 4.176 4.350 0.035 0.000 0.194 782 E C 0.111 176.299 176.600 -0.687 0.000 0.994 782 E CA 1.025 57.102 56.400 -0.539 0.000 0.801 782 E CB -0.035 29.229 29.700 -0.726 0.000 0.743 782 E HN 0.286 nan 8.360 nan 0.000 0.453 783 F N 0.925 120.801 119.950 -0.123 0.000 2.791 783 F HA 0.293 4.840 4.527 0.034 0.000 0.308 783 F C 0.082 175.814 175.800 -0.114 0.000 1.138 783 F CA -0.464 57.469 58.000 -0.111 0.000 1.294 783 F CB 0.275 39.204 39.000 -0.119 0.000 0.975 783 F HN -0.088 nan 8.300 nan 0.000 0.512 784 E N 2.579 122.764 120.200 -0.026 0.000 2.417 784 E HA 0.140 4.511 4.350 0.035 0.000 0.261 784 E C -0.466 176.150 176.600 0.027 0.000 1.000 784 E CA 0.280 56.655 56.400 -0.042 0.000 0.919 784 E CB 0.496 30.140 29.700 -0.094 0.000 0.955 784 E HN 0.278 nan 8.360 nan 0.000 0.455 785 K N 3.496 123.930 120.400 0.057 0.000 2.426 785 K HA 0.310 4.651 4.320 0.035 0.000 0.251 785 K C -0.884 175.774 176.600 0.097 0.000 0.941 785 K CA -0.932 55.395 56.287 0.067 0.000 0.808 785 K CB 2.017 34.553 32.500 0.060 0.000 1.265 785 K HN 0.396 nan 8.250 nan 0.000 0.432 786 E N 2.387 122.633 120.200 0.076 0.000 2.266 786 E HA 0.272 4.643 4.350 0.035 0.000 0.268 786 E C -1.673 174.934 176.600 0.011 0.000 0.879 786 E CA -0.364 56.084 56.400 0.080 0.000 0.762 786 E CB 2.310 32.056 29.700 0.076 0.000 1.199 786 E HN 0.693 nan 8.360 nan 0.000 0.422 787 E N 1.742 121.926 120.200 -0.027 0.000 2.331 787 E HA 0.383 4.754 4.350 0.035 0.000 0.275 787 E C -1.435 174.915 176.600 -0.417 0.000 0.895 787 E CA -0.534 55.700 56.400 -0.277 0.000 0.753 787 E CB 1.725 31.175 29.700 -0.416 0.000 1.216 787 E HN 0.331 nan 8.360 nan 0.000 0.434 788 T N 3.486 117.767 114.554 -0.456 0.000 2.799 788 T HA 0.468 4.839 4.350 0.035 0.000 0.286 788 T C -1.005 173.372 174.700 -0.537 0.000 0.973 788 T CA -0.156 61.751 62.100 -0.323 0.000 1.035 788 T CB 0.070 68.847 68.868 -0.153 0.000 0.932 788 T HN 0.215 nan 8.240 nan 0.000 0.469 789 F N 0.997 120.953 119.950 0.011 0.000 2.532 789 F HA 0.455 5.003 4.527 0.035 0.000 0.321 789 F C 0.777 176.576 175.800 -0.001 0.000 1.089 789 F CA -0.949 57.052 58.000 0.003 0.000 0.926 789 F CB 1.914 40.915 39.000 0.001 0.000 1.168 789 F HN 0.304 nan 8.300 nan 0.000 0.459 790 T N 4.073 118.732 114.554 0.175 0.000 2.749 790 T HA 0.477 4.848 4.350 0.035 0.000 0.287 790 T C -0.476 174.273 174.700 0.082 0.000 0.970 790 T CA -0.387 61.769 62.100 0.094 0.000 0.980 790 T CB 0.564 69.464 68.868 0.054 0.000 0.924 790 T HN 0.206 nan 8.240 nan 0.000 0.456 791 L N 4.056 125.311 121.223 0.053 0.000 2.589 791 L HA 0.266 4.627 4.340 0.035 0.000 0.244 791 L C 1.699 178.576 176.870 0.012 0.000 1.159 791 L CA -0.036 54.817 54.840 0.022 0.000 1.074 791 L CB 0.265 42.330 42.059 0.009 0.000 1.391 791 L HN 0.780 nan 8.230 nan 0.000 0.423 792 S N -2.010 113.697 115.700 0.012 0.000 2.515 792 S HA -0.122 4.369 4.470 0.035 0.000 0.231 792 S C 1.573 176.173 174.600 0.001 0.000 0.987 792 S CA 0.995 59.199 58.200 0.008 0.000 0.936 792 S CB -0.440 62.766 63.200 0.009 0.000 0.766 792 S HN 0.637 nan 8.310 nan 0.000 0.528 793 T N -1.185 113.366 114.554 -0.005 0.000 3.022 793 T HA 0.406 4.777 4.350 0.035 0.000 0.250 793 T C 0.475 175.169 174.700 -0.010 0.000 1.060 793 T CA -0.380 61.715 62.100 -0.008 0.000 1.013 793 T CB -0.215 68.645 68.868 -0.012 0.000 0.982 793 T HN 0.243 nan 8.240 nan 0.000 0.508 794 I N 2.280 122.844 120.570 -0.010 0.000 2.321 794 I HA 0.410 4.601 4.170 0.035 0.000 0.291 794 I C 0.617 176.729 176.117 -0.009 0.000 0.998 794 I CA -0.469 60.824 61.300 -0.012 0.000 1.227 794 I CB 1.563 39.553 38.000 -0.016 0.000 1.368 794 I HN 0.202 nan 8.210 nan 0.000 0.466 795 K N 3.105 123.498 120.400 -0.011 0.000 2.374 795 K HA 0.137 4.478 4.320 0.035 0.000 0.202 795 K C 0.204 176.796 176.600 -0.014 0.000 1.040 795 K CA 0.092 56.373 56.287 -0.010 0.000 1.085 795 K CB 0.741 33.236 32.500 -0.009 0.000 0.873 795 K HN 0.768 nan 8.250 nan 0.000 0.539 796 T N -3.011 111.532 114.554 -0.019 0.000 2.909 796 T HA 0.362 4.733 4.350 0.035 0.000 0.299 796 T C 0.920 175.599 174.700 -0.034 0.000 1.073 796 T CA -0.857 61.226 62.100 -0.027 0.000 0.999 796 T CB 1.512 70.361 68.868 -0.031 0.000 1.098 796 T HN -0.113 nan 8.240 nan 0.000 0.477 797 L N 0.579 121.774 121.223 -0.047 0.000 2.131 797 L HA -0.045 4.316 4.340 0.035 0.000 0.210 797 L C 2.613 179.426 176.870 -0.096 0.000 1.092 797 L CA 1.372 56.172 54.840 -0.067 0.000 0.759 797 L CB -0.506 41.497 42.059 -0.093 0.000 0.903 797 L HN 0.737 nan 8.230 nan 0.000 0.435 798 E N 0.235 120.377 120.200 -0.096 0.000 2.077 798 E HA -0.211 4.160 4.350 0.035 0.000 0.193 798 E C 2.091 178.655 176.600 -0.061 0.000 0.989 798 E CA 1.140 57.484 56.400 -0.094 0.000 0.800 798 E CB -0.028 29.627 29.700 -0.075 0.000 0.746 798 E HN 0.447 nan 8.360 nan 0.000 0.452 799 E N 0.195 120.369 120.200 -0.045 0.000 2.047 799 E HA -0.149 4.222 4.350 0.035 0.000 0.191 799 E C 2.081 178.664 176.600 -0.028 0.000 0.987 799 E CA 0.911 57.293 56.400 -0.031 0.000 0.799 799 E CB -0.162 29.522 29.700 -0.025 0.000 0.752 799 E HN 0.273 nan 8.360 nan 0.000 0.449 800 A N 0.886 123.689 122.820 -0.029 0.000 1.883 800 A HA -0.176 4.165 4.320 0.035 0.000 0.217 800 A C 2.503 180.079 177.584 -0.014 0.000 1.186 800 A CA 1.407 53.431 52.037 -0.021 0.000 0.624 800 A CB -0.784 18.209 19.000 -0.011 0.000 0.822 800 A HN 0.129 nan 8.150 nan 0.000 0.444 801 V N -0.169 119.732 119.914 -0.022 0.000 2.307 801 V HA -0.161 3.980 4.120 0.035 0.000 0.245 801 V C 2.839 178.930 176.094 -0.005 0.000 1.045 801 V CA 1.987 64.281 62.300 -0.010 0.000 1.024 801 V CB -1.457 30.338 31.823 -0.047 0.000 0.651 801 V HN 0.624 nan 8.190 nan 0.000 0.449 802 G N 0.132 108.922 108.800 -0.017 0.000 2.440 802 G HA2 -0.280 3.701 3.960 0.035 0.000 0.218 802 G HA3 -0.280 3.701 3.960 0.035 0.000 0.218 802 G C 1.422 176.332 174.900 0.017 0.000 1.154 802 G CA 1.040 46.137 45.100 -0.005 0.000 0.767 802 G HN 0.525 nan 8.290 nan 0.000 0.552 803 N N 0.732 119.439 118.700 0.012 0.000 2.084 803 N HA -0.052 4.709 4.740 0.035 0.000 0.190 803 N C 2.215 177.764 175.510 0.065 0.000 1.030 803 N CA 0.885 53.949 53.050 0.024 0.000 0.849 803 N CB -0.343 38.134 38.487 -0.016 0.000 1.012 803 N HN 0.377 nan 8.380 nan 0.000 0.423 804 I N 0.193 120.792 120.570 0.049 0.000 2.179 804 I HA -0.204 3.987 4.170 0.035 0.000 0.242 804 I C 2.038 178.229 176.117 0.124 0.000 1.088 804 I CA 0.702 62.058 61.300 0.093 0.000 1.357 804 I CB -0.262 37.769 38.000 0.052 0.000 1.051 804 I HN -0.081 nan 8.210 nan 0.000 0.409 805 V N 0.979 120.936 119.914 0.073 0.000 2.343 805 V HA -0.324 3.817 4.120 0.035 0.000 0.247 805 V C 2.530 178.667 176.094 0.071 0.000 1.051 805 V CA 2.067 64.400 62.300 0.055 0.000 1.036 805 V CB -0.687 31.147 31.823 0.018 0.000 0.654 805 V HN 0.418 nan 8.190 nan 0.000 0.451 806 K N -0.621 119.830 120.400 0.084 0.000 2.057 806 K HA -0.205 4.136 4.320 0.035 0.000 0.206 806 K C 2.144 178.819 176.600 0.125 0.000 1.050 806 K CA 1.813 58.154 56.287 0.089 0.000 0.935 806 K CB -0.280 32.270 32.500 0.084 0.000 0.715 806 K HN 0.380 nan 8.250 nan 0.000 0.439 807 F N 1.415 121.375 119.950 0.017 0.000 2.113 807 F HA -0.091 4.457 4.527 0.035 0.000 0.297 807 F C 1.597 177.422 175.800 0.041 0.000 1.103 807 F CA 1.339 59.352 58.000 0.022 0.000 1.248 807 F CB -0.085 38.915 39.000 0.000 0.000 0.999 807 F HN -0.044 nan 8.300 nan 0.000 0.475 808 L N -0.133 121.075 121.223 -0.025 0.000 2.313 808 L HA 0.133 4.494 4.340 0.035 0.000 0.214 808 L C 1.687 178.529 176.870 -0.048 0.000 1.119 808 L CA 0.733 55.514 54.840 -0.099 0.000 0.809 808 L CB -1.135 40.961 42.059 0.061 0.000 0.933 808 L HN 0.415 nan 8.230 nan 0.000 0.449 809 G N 0.778 109.577 108.800 -0.002 0.000 2.246 809 G HA2 -0.301 3.680 3.960 0.035 0.000 0.273 809 G HA3 -0.301 3.680 3.960 0.035 0.000 0.273 809 G C 0.056 174.997 174.900 0.069 0.000 1.055 809 G CA 0.308 45.424 45.100 0.027 0.000 0.851 809 G HN 0.253 nan 8.290 nan 0.000 0.500 810 M N -0.766 118.886 119.600 0.086 0.000 2.762 810 M HA 0.439 4.940 4.480 0.035 0.000 0.306 810 M C 0.460 176.842 176.300 0.136 0.000 1.223 810 M CA -0.984 54.394 55.300 0.131 0.000 0.896 810 M CB 1.534 34.220 32.600 0.143 0.000 1.684 810 M HN 0.259 nan 8.290 nan 0.000 0.491 811 H N 2.805 121.929 119.070 0.090 0.000 2.604 811 H HA 0.334 4.912 4.556 0.037 0.000 0.306 811 H C -2.534 172.838 175.328 0.073 0.000 1.075 811 H CA -1.648 54.445 56.048 0.076 0.000 1.357 811 H CB 1.129 30.939 29.762 0.081 0.000 1.426 811 H HN 0.184 nan 8.280 nan 0.000 0.470 812 P HA 0.071 nan 4.420 nan 0.000 0.281 812 P C -0.285 176.786 177.300 -0.383 0.000 1.286 812 P CA -0.284 62.616 63.100 -0.333 0.000 0.772 812 P CB 0.224 31.783 31.700 -0.234 0.000 0.862 813 C N 3.293 122.521 119.300 -0.121 0.000 2.459 813 C HA 0.187 4.668 4.460 0.035 0.000 0.374 813 C C 1.182 176.152 174.990 -0.034 0.000 1.241 813 C CA -0.154 58.889 59.018 0.040 0.000 2.352 813 C CB -0.577 27.273 27.740 0.183 0.000 2.490 813 C HN 0.733 nan 8.230 nan 0.000 0.583 814 E N 0.596 120.820 120.200 0.040 0.000 2.360 814 E HA -0.245 4.126 4.350 0.035 0.000 0.238 814 E C 0.277 176.866 176.600 -0.017 0.000 1.186 814 E CA 0.360 56.768 56.400 0.013 0.000 0.719 814 E CB -1.144 28.553 29.700 -0.004 0.000 1.236 814 E HN 0.787 nan 8.360 nan 0.000 0.386 815 R N -1.816 118.678 120.500 -0.009 0.000 3.741 815 R HA -0.247 4.114 4.340 0.035 0.000 0.292 815 R C 1.241 177.540 176.300 -0.002 0.000 1.176 815 R CA 1.004 57.099 56.100 -0.008 0.000 0.794 815 R CB -2.364 27.942 30.300 0.008 0.000 1.213 815 R HN 0.554 nan 8.270 nan 0.000 0.494 816 S N -0.306 115.370 115.700 -0.039 0.000 2.603 816 S HA -0.060 4.431 4.470 0.035 0.000 0.220 816 S C 1.240 175.910 174.600 0.118 0.000 0.967 816 S CA 0.606 58.801 58.200 -0.010 0.000 0.920 816 S CB 0.168 63.262 63.200 -0.176 0.000 0.773 816 S HN 0.451 nan 8.310 nan 0.000 0.529 817 D N 1.035 121.449 120.400 0.023 0.000 2.349 817 D HA 0.034 4.695 4.640 0.035 0.000 0.224 817 D C 0.105 176.393 176.300 -0.021 0.000 1.029 817 D CA 0.185 54.188 54.000 0.004 0.000 0.879 817 D CB -0.170 40.603 40.800 -0.045 0.000 0.906 817 D HN 0.379 nan 8.370 nan 0.000 0.528 818 K N 0.727 121.132 120.400 0.007 0.000 2.293 818 K HA 0.446 4.787 4.320 0.035 0.000 0.267 818 K C -0.944 175.622 176.600 -0.057 0.000 1.010 818 K CA -0.761 55.508 56.287 -0.030 0.000 0.875 818 K CB 2.899 35.397 32.500 -0.004 0.000 1.106 818 K HN -0.162 nan 8.250 nan 0.000 0.450 819 V N 5.263 125.059 119.914 -0.197 0.000 2.383 819 V HA 0.203 4.344 4.120 0.035 0.000 0.275 819 V C -1.919 174.117 176.094 -0.097 0.000 1.036 819 V CA -1.780 60.344 62.300 -0.293 0.000 0.889 819 V CB 0.735 32.308 31.823 -0.416 0.000 0.985 819 V HN 0.668 nan 8.190 nan 0.000 0.459 820 P HA 0.237 nan 4.420 nan 0.000 0.272 820 P C -0.522 176.768 177.300 -0.017 0.000 1.223 820 P CA -0.502 62.595 63.100 -0.005 0.000 0.784 820 P CB 0.434 32.148 31.700 0.024 0.000 0.923 821 D N 1.273 121.665 120.400 -0.014 0.000 2.362 821 D HA -0.014 4.647 4.640 0.035 0.000 0.238 821 D C 0.679 176.975 176.300 -0.007 0.000 1.212 821 D CA 0.409 54.401 54.000 -0.014 0.000 0.902 821 D CB -0.180 40.613 40.800 -0.011 0.000 1.180 821 D HN 0.329 nan 8.370 nan 0.000 0.445 822 N N -0.514 118.182 118.700 -0.007 0.000 2.829 822 N HA -0.163 4.598 4.740 0.035 0.000 0.250 822 N C -0.885 174.625 175.510 0.001 0.000 1.090 822 N CA 0.902 53.950 53.050 -0.003 0.000 0.781 822 N CB -0.536 37.950 38.487 -0.001 0.000 1.124 822 N HN 0.371 nan 8.380 nan 0.000 0.559 823 K N 0.694 121.094 120.400 0.001 0.000 2.443 823 K HA 0.328 4.669 4.320 0.035 0.000 0.252 823 K C 0.487 177.091 176.600 0.007 0.000 0.933 823 K CA -0.504 55.789 56.287 0.010 0.000 0.792 823 K CB 1.248 33.764 32.500 0.026 0.000 1.185 823 K HN 0.192 nan 8.250 nan 0.000 0.425 824 N N 0.338 119.045 118.700 0.012 0.000 2.234 824 N HA -0.007 4.754 4.740 0.035 0.000 0.227 824 N C -0.488 175.037 175.510 0.024 0.000 1.151 824 N CA -0.275 52.782 53.050 0.011 0.000 0.865 824 N CB 0.617 39.108 38.487 0.006 0.000 1.066 824 N HN 0.484 nan 8.380 nan 0.000 0.515 825 T N -2.900 111.677 114.554 0.039 0.000 2.906 825 T HA 0.469 4.840 4.350 0.035 0.000 0.295 825 T C -1.188 173.583 174.700 0.118 0.000 1.061 825 T CA -0.670 61.462 62.100 0.053 0.000 1.000 825 T CB 2.812 71.694 68.868 0.024 0.000 1.103 825 T HN 0.262 nan 8.240 nan 0.000 0.486 826 H N -0.203 118.849 119.070 -0.031 0.000 3.094 826 H HA 0.358 4.934 4.556 0.035 0.000 0.335 826 H C -1.722 173.572 175.328 -0.057 0.000 1.254 826 H CA -0.470 55.552 56.048 -0.043 0.000 1.240 826 H CB 2.313 32.051 29.762 -0.040 0.000 1.936 826 H HN 0.790 nan 8.280 nan 0.000 0.536 827 T N 4.444 118.614 114.554 -0.640 0.000 2.786 827 T HA 0.262 4.633 4.350 0.035 0.000 0.283 827 T C -0.452 173.906 174.700 -0.569 0.000 0.992 827 T CA -0.604 61.225 62.100 -0.451 0.000 0.954 827 T CB 0.990 69.650 68.868 -0.345 0.000 0.934 827 T HN 0.308 nan 8.240 nan 0.000 0.440 828 L N 5.330 126.388 121.223 -0.275 0.000 2.275 828 L HA 0.632 4.993 4.340 0.035 0.000 0.288 828 L C -1.290 175.402 176.870 -0.297 0.000 1.046 828 L CA -0.399 54.330 54.840 -0.185 0.000 0.805 828 L CB 0.424 42.474 42.059 -0.016 0.000 1.193 828 L HN 0.577 nan 8.230 nan 0.000 0.426 829 L N 6.760 127.735 121.223 -0.413 0.000 2.349 829 L HA 0.561 4.922 4.340 0.035 0.000 0.278 829 L C -0.937 175.694 176.870 -0.400 0.000 0.996 829 L CA -0.457 53.925 54.840 -0.764 0.000 0.825 829 L CB 1.525 42.779 42.059 -1.342 0.000 1.243 829 L HN 0.530 nan 8.230 nan 0.000 0.412 830 L N 3.090 124.249 121.223 -0.106 0.000 2.386 830 L HA 0.906 5.267 4.340 0.035 0.000 0.271 830 L C -0.310 176.796 176.870 0.394 0.000 0.993 830 L CA -0.524 54.397 54.840 0.134 0.000 0.819 830 L CB 2.216 44.346 42.059 0.117 0.000 1.294 830 L HN 0.705 nan 8.230 nan 0.000 0.414 831 A N 1.677 124.712 122.820 0.359 0.000 2.414 831 A HA 0.977 5.317 4.320 0.035 0.000 0.306 831 A C -0.406 177.336 177.584 0.263 0.000 1.054 831 A CA -0.180 52.069 52.037 0.352 0.000 0.724 831 A CB 1.886 21.107 19.000 0.367 0.000 1.267 831 A HN 0.788 nan 8.150 nan 0.000 0.418 832 G N -0.710 108.229 108.800 0.231 0.000 2.663 832 G HA2 0.598 4.579 3.960 0.035 0.000 0.299 832 G HA3 0.598 4.579 3.960 0.035 0.000 0.299 832 G C -1.806 173.226 174.900 0.221 0.000 1.372 832 G CA -0.422 44.804 45.100 0.210 0.000 0.781 832 G HN 1.146 nan 8.290 nan 0.000 0.491 833 V N 0.619 120.689 119.914 0.261 0.000 2.487 833 V HA 0.535 4.676 4.120 0.035 0.000 0.298 833 V C -0.774 175.595 176.094 0.458 0.000 1.028 833 V CA -0.686 61.810 62.300 0.327 0.000 0.860 833 V CB 1.378 33.391 31.823 0.316 0.000 0.991 833 V HN 0.682 nan 8.190 nan 0.000 0.427 834 F N 5.382 125.428 119.950 0.159 0.000 2.371 834 F HA 0.559 5.106 4.527 0.034 0.000 0.329 834 F C 1.043 176.606 175.800 -0.395 0.000 1.107 834 F CA -1.085 56.924 58.000 0.016 0.000 1.137 834 F CB 0.859 39.863 39.000 0.006 0.000 1.214 834 F HN 0.672 nan 8.300 nan 0.000 0.536 835 R N 2.850 122.428 120.500 -1.537 0.000 2.583 835 R HA 0.370 4.731 4.340 0.035 0.000 0.274 835 R C 0.664 176.291 176.300 -1.122 0.000 0.998 835 R CA 0.604 55.514 56.100 -1.983 0.000 1.081 835 R CB -0.468 29.020 30.300 -1.354 0.000 0.940 835 R HN 1.180 nan 8.270 nan 0.000 0.413 836 G N 0.950 109.242 108.800 -0.845 0.000 2.194 836 G HA2 -0.157 3.824 3.960 0.035 0.000 0.236 836 G HA3 -0.157 3.824 3.960 0.035 0.000 0.236 836 G C 0.779 175.544 174.900 -0.226 0.000 0.987 836 G CA 0.039 44.938 45.100 -0.334 0.000 0.635 836 G HN 1.752 nan 8.290 nan 0.000 0.520 837 G N -1.134 107.539 108.800 -0.213 0.000 2.163 837 G HA2 -0.190 3.791 3.960 0.035 0.000 0.213 837 G HA3 -0.190 3.791 3.960 0.035 0.000 0.213 837 G C 0.006 174.842 174.900 -0.107 0.000 0.991 837 G CA 0.615 45.675 45.100 -0.067 0.000 0.653 837 G HN 1.231 nan 8.290 nan 0.000 0.518 838 H N 1.318 120.444 119.070 0.092 0.000 2.489 838 H HA 0.373 4.950 4.556 0.036 0.000 0.322 838 H C -0.162 175.247 175.328 0.135 0.000 1.091 838 H CA -0.576 55.533 56.048 0.103 0.000 1.291 838 H CB 1.117 30.935 29.762 0.094 0.000 1.436 838 H HN 0.184 nan 8.280 nan 0.000 0.480 839 D N 1.961 122.497 120.400 0.227 0.000 2.449 839 D HA 0.026 4.687 4.640 0.035 0.000 0.236 839 D C 0.193 176.588 176.300 0.159 0.000 1.149 839 D CA 0.254 54.359 54.000 0.175 0.000 0.878 839 D CB 0.898 41.767 40.800 0.115 0.000 1.198 839 D HN 0.325 nan 8.370 nan 0.000 0.446 840 I N 2.246 122.915 120.570 0.165 0.000 2.499 840 I HA 0.335 4.526 4.170 0.035 0.000 0.288 840 I C -1.655 174.573 176.117 0.184 0.000 1.048 840 I CA -0.514 60.866 61.300 0.134 0.000 1.062 840 I CB 0.965 39.036 38.000 0.117 0.000 1.238 840 I HN 0.226 nan 8.210 nan 0.000 0.426 841 L N 7.372 128.717 121.223 0.204 0.000 2.365 841 L HA 0.786 5.147 4.340 0.035 0.000 0.273 841 L C -1.129 176.063 176.870 0.536 0.000 1.000 841 L CA -1.042 54.024 54.840 0.377 0.000 0.819 841 L CB 2.027 44.269 42.059 0.304 0.000 1.284 841 L HN 0.270 nan 8.230 nan 0.000 0.418 842 V N 2.635 122.900 119.914 0.584 0.000 2.638 842 V HA 0.523 4.664 4.120 0.035 0.000 0.306 842 V C -0.506 175.779 176.094 0.318 0.000 1.052 842 V CA -0.669 61.901 62.300 0.450 0.000 0.885 842 V CB 2.394 34.375 31.823 0.263 0.000 0.999 842 V HN 0.740 nan 8.190 nan 0.000 0.424 843 R N 2.342 122.962 120.500 0.201 0.000 2.437 843 R HA 0.686 5.047 4.340 0.035 0.000 0.310 843 R C -0.890 175.407 176.300 -0.004 0.000 0.955 843 R CA -0.148 55.900 56.100 -0.087 0.000 0.851 843 R CB 1.758 31.852 30.300 -0.344 0.000 1.161 843 R HN 0.732 nan 8.270 nan 0.000 0.446 844 S N 3.995 119.667 115.700 -0.047 0.000 2.596 844 S HA 0.440 4.931 4.470 0.035 0.000 0.318 844 S C -0.787 173.796 174.600 -0.028 0.000 1.097 844 S CA -0.811 57.395 58.200 0.011 0.000 1.080 844 S CB 0.683 63.910 63.200 0.045 0.000 0.991 844 S HN 0.615 nan 8.310 nan 0.000 0.471 845 R N 3.914 124.410 120.500 -0.006 0.000 2.215 845 R HA 0.482 4.843 4.340 0.035 0.000 0.336 845 R C -1.170 175.142 176.300 0.020 0.000 0.996 845 R CA -0.495 55.592 56.100 -0.021 0.000 0.847 845 R CB 0.843 31.128 30.300 -0.024 0.000 1.127 845 R HN 0.464 nan 8.270 nan 0.000 0.465 846 L N 3.644 124.886 121.223 0.032 0.000 2.331 846 L HA 0.558 4.919 4.340 0.035 0.000 0.275 846 L C -0.802 176.094 176.870 0.044 0.000 1.022 846 L CA -0.851 54.020 54.840 0.053 0.000 0.812 846 L CB 1.521 43.626 42.059 0.076 0.000 1.257 846 L HN 0.373 nan 8.230 nan 0.000 0.435 847 L N 3.194 124.439 121.223 0.036 0.000 2.436 847 L HA 0.631 4.992 4.340 0.035 0.000 0.268 847 L C -1.625 175.258 176.870 0.022 0.000 0.974 847 L CA -0.548 54.307 54.840 0.026 0.000 0.826 847 L CB 1.818 43.889 42.059 0.020 0.000 1.291 847 L HN 0.483 nan 8.230 nan 0.000 0.406 848 L N 6.426 127.658 121.223 0.016 0.000 2.277 848 L HA 0.634 4.995 4.340 0.035 0.000 0.284 848 L C -1.611 175.263 176.870 0.006 0.000 1.028 848 L CA 0.035 54.880 54.840 0.009 0.000 0.835 848 L CB 0.673 42.733 42.059 0.002 0.000 1.215 848 L HN 0.630 nan 8.230 nan 0.000 0.425 849 L N 5.663 126.890 121.223 0.006 0.000 2.471 849 L HA 0.350 4.710 4.340 0.035 0.000 0.263 849 L C 0.413 177.285 176.870 0.003 0.000 0.985 849 L CA -0.462 54.380 54.840 0.004 0.000 0.868 849 L CB 1.434 43.496 42.059 0.005 0.000 1.203 849 L HN 0.739 nan 8.230 nan 0.000 0.429 850 D N 0.734 121.135 120.400 0.001 0.000 4.241 850 D HA -0.255 4.406 4.640 0.035 0.000 0.223 850 D C 0.553 176.853 176.300 -0.000 0.000 1.238 850 D CA 2.573 56.573 54.000 0.000 0.000 2.331 850 D CB -0.321 40.479 40.800 0.001 0.000 1.209 850 D HN 0.654 nan 8.370 nan 0.000 0.407 851 T N -2.885 111.670 114.554 0.002 0.000 2.773 851 T HA 0.713 5.084 4.350 0.035 0.000 0.278 851 T C -0.092 174.613 174.700 0.008 0.000 1.011 851 T CA -0.491 61.611 62.100 0.003 0.000 1.014 851 T CB 1.637 70.507 68.868 0.004 0.000 1.293 851 T HN 0.182 nan 8.240 nan 0.000 0.554 852 V N 1.144 121.065 119.914 0.011 0.000 2.472 852 V HA 0.608 4.749 4.120 0.035 0.000 0.290 852 V C 0.112 176.225 176.094 0.031 0.000 1.037 852 V CA -0.411 61.900 62.300 0.018 0.000 0.908 852 V CB 1.481 33.313 31.823 0.014 0.000 0.985 852 V HN 1.125 nan 8.190 nan 0.000 0.454 853 T N 6.434 121.010 114.554 0.037 0.000 2.887 853 T HA 0.774 5.145 4.350 0.035 0.000 0.288 853 T C -0.464 174.274 174.700 0.064 0.000 1.021 853 T CA -0.517 61.614 62.100 0.051 0.000 1.000 853 T CB 1.469 70.358 68.868 0.034 0.000 1.034 853 T HN 0.766 nan 8.240 nan 0.000 0.467 854 M N 1.262 120.921 119.600 0.098 0.000 2.421 854 M HA 0.586 5.087 4.480 0.035 0.000 0.287 854 M C -1.761 174.617 176.300 0.129 0.000 1.183 854 M CA -0.925 54.441 55.300 0.109 0.000 0.916 854 M CB 2.279 34.953 32.600 0.123 0.000 1.701 854 M HN 0.305 nan 8.290 nan 0.000 0.470 855 Q N 2.301 122.157 119.800 0.092 0.000 2.340 855 Q HA 0.600 4.961 4.340 0.035 0.000 0.259 855 Q C -1.214 174.863 176.000 0.128 0.000 0.964 855 Q CA -0.770 55.083 55.803 0.082 0.000 0.900 855 Q CB 2.595 31.360 28.738 0.044 0.000 1.228 855 Q HN 0.635 nan 8.270 nan 0.000 0.449 856 V N 2.934 122.968 119.914 0.199 0.000 2.370 856 V HA 0.388 4.529 4.120 0.035 0.000 0.283 856 V C -0.062 176.166 176.094 0.224 0.000 1.023 856 V CA -0.409 62.034 62.300 0.238 0.000 0.857 856 V CB 1.700 33.745 31.823 0.370 0.000 0.985 856 V HN 0.732 nan 8.190 nan 0.000 0.443 857 T N 4.167 118.867 114.554 0.243 0.000 2.829 857 T HA 0.790 5.161 4.350 0.035 0.000 0.280 857 T C -0.186 174.775 174.700 0.434 0.000 0.999 857 T CA -0.372 61.922 62.100 0.324 0.000 0.983 857 T CB 1.781 70.894 68.868 0.408 0.000 0.968 857 T HN 0.912 nan 8.240 nan 0.000 0.446 858 A N 3.263 126.269 122.820 0.311 0.000 2.386 858 A HA 0.865 5.206 4.320 0.035 0.000 0.311 858 A C -0.506 177.103 177.584 0.042 0.000 1.068 858 A CA -0.875 51.307 52.037 0.243 0.000 0.743 858 A CB 1.325 20.419 19.000 0.157 0.000 1.258 858 A HN 0.759 nan 8.150 nan 0.000 0.429 859 R N 0.440 120.887 120.500 -0.088 0.000 2.686 859 R HA 0.776 5.137 4.340 0.035 0.000 0.283 859 R C -1.008 175.214 176.300 -0.129 0.000 0.978 859 R CA -0.363 55.571 56.100 -0.276 0.000 0.897 859 R CB 2.311 32.143 30.300 -0.780 0.000 1.192 859 R HN 0.798 nan 8.270 nan 0.000 0.457 860 S N 1.526 117.177 115.700 -0.081 0.000 2.567 860 S HA 0.269 4.760 4.470 0.035 0.000 0.270 860 S C 0.333 174.949 174.600 0.026 0.000 1.152 860 S CA -0.699 57.481 58.200 -0.034 0.000 0.835 860 S CB 1.259 64.427 63.200 -0.053 0.000 1.115 860 S HN 0.610 nan 8.310 nan 0.000 0.459 861 L N 1.332 122.550 121.223 -0.009 0.000 2.456 861 L HA 0.215 4.576 4.340 0.035 0.000 0.224 861 L C 1.075 177.911 176.870 -0.056 0.000 1.148 861 L CA 0.972 55.803 54.840 -0.015 0.000 0.825 861 L CB -0.123 41.877 42.059 -0.098 0.000 0.937 861 L HN 0.633 nan 8.230 nan 0.000 0.450 862 E N 0.076 120.144 120.200 -0.220 0.000 2.187 862 E HA 0.054 4.425 4.350 0.035 0.000 0.268 862 E C 0.408 176.678 176.600 -0.550 0.000 0.896 862 E CA -0.269 55.893 56.400 -0.396 0.000 0.766 862 E CB 1.817 31.312 29.700 -0.342 0.000 1.142 862 E HN 0.065 nan 8.360 nan 0.000 0.408 863 E N 3.547 123.126 120.200 -1.034 0.000 2.106 863 E HA -0.186 4.185 4.350 0.035 0.000 0.192 863 E C 1.790 178.098 176.600 -0.487 0.000 0.984 863 E CA 0.799 56.622 56.400 -0.961 0.000 0.806 863 E CB 0.132 29.140 29.700 -1.153 0.000 0.750 863 E HN 0.637 nan 8.360 nan 0.000 0.458 864 L N 1.512 122.480 121.223 -0.426 0.000 2.012 864 L HA -0.116 4.245 4.340 0.035 0.000 0.210 864 L C -1.098 175.478 176.870 -0.491 0.000 1.073 864 L CA 2.015 56.643 54.840 -0.354 0.000 0.748 864 L CB -1.020 40.894 42.059 -0.242 0.000 0.891 864 L HN 0.140 nan 8.230 nan 0.000 0.431 865 P HA -0.121 nan 4.420 nan 0.000 0.217 865 P C 2.089 179.172 177.300 -0.361 0.000 1.150 865 P CA 1.406 64.004 63.100 -0.836 0.000 0.832 865 P CB -0.095 31.047 31.700 -0.930 0.000 0.787 866 V N 1.325 121.089 119.914 -0.251 0.000 2.287 866 V HA -0.234 3.907 4.120 0.035 0.000 0.248 866 V C 2.238 178.284 176.094 -0.080 0.000 1.053 866 V CA 2.376 64.611 62.300 -0.108 0.000 1.027 866 V CB -1.340 30.443 31.823 -0.068 0.000 0.646 866 V HN 0.070 nan 8.190 nan 0.000 0.447 867 D N -0.165 120.161 120.400 -0.122 0.000 2.123 867 D HA -0.136 4.525 4.640 0.035 0.000 0.196 867 D C 2.067 178.332 176.300 -0.058 0.000 0.992 867 D CA 1.359 55.313 54.000 -0.075 0.000 0.833 867 D CB -0.208 40.532 40.800 -0.100 0.000 0.954 867 D HN 0.405 nan 8.370 nan 0.000 0.455 868 I N 0.766 121.264 120.570 -0.120 0.000 2.179 868 I HA -0.237 3.954 4.170 0.035 0.000 0.242 868 I C 2.256 178.362 176.117 -0.018 0.000 1.088 868 I CA 0.507 61.754 61.300 -0.088 0.000 1.357 868 I CB -0.049 37.850 38.000 -0.169 0.000 1.051 868 I HN -0.021 nan 8.210 nan 0.000 0.409 869 I N 0.705 121.264 120.570 -0.018 0.000 2.127 869 I HA -0.303 3.888 4.170 0.035 0.000 0.241 869 I C 2.541 178.714 176.117 0.093 0.000 1.075 869 I CA 1.945 63.277 61.300 0.053 0.000 1.334 869 I CB -1.100 36.941 38.000 0.068 0.000 1.040 869 I HN 0.256 nan 8.210 nan 0.000 0.405 870 L N 0.289 121.580 121.223 0.113 0.000 2.141 870 L HA -0.146 4.215 4.340 0.035 0.000 0.209 870 L C 2.666 179.662 176.870 0.210 0.000 1.094 870 L CA 1.169 56.138 54.840 0.216 0.000 0.763 870 L CB -0.635 41.548 42.059 0.206 0.000 0.908 870 L HN 0.188 nan 8.230 nan 0.000 0.437 871 A N -1.063 121.829 122.820 0.120 0.000 1.968 871 A HA -0.099 4.242 4.320 0.035 0.000 0.217 871 A C 2.470 180.108 177.584 0.090 0.000 1.169 871 A CA 1.593 53.691 52.037 0.102 0.000 0.638 871 A CB -0.255 18.782 19.000 0.060 0.000 0.812 871 A HN 0.329 nan 8.150 nan 0.000 0.446 872 S N -0.894 114.870 115.700 0.106 0.000 2.406 872 S HA 0.090 4.581 4.470 0.035 0.000 0.224 872 S C 1.059 175.732 174.600 0.122 0.000 1.030 872 S CA 0.335 58.656 58.200 0.202 0.000 0.958 872 S CB -0.231 63.141 63.200 0.286 0.000 0.811 872 S HN 0.284 nan 8.310 nan 0.000 0.489 873 V N 0.000 119.899 119.914 -0.024 0.000 2.409 873 V HA 0.000 4.141 4.120 0.035 0.000 0.244 873 V CA 0.000 62.086 62.300 -0.357 0.000 1.235 873 V CB 0.000 31.550 31.823 -0.455 0.000 1.184 873 V HN 0.000 nan 8.190 nan 0.000 0.556