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 2r1z_1_B DATA FIRST_RESID 569 DATA SEQUENCE PLVLIGSGLS SEQQKMLSEL AVILKAKKYT EFDSTVTHVV VPGDAVQSTL DATA SEQUENCE KCMLGILNGC WILKFEWVKA CLRRKVCEQE EKYEIPEGPR RSRLNREQLL DATA SEQUENCE PKLFDGCYFY LWGTFKHHPK DNLIKLVTAG GGQILSRKPK PDSDVTQTIN DATA SEQUENCE TVAYHARPDS DQRFCTQYII YEDLCNYHPE RVRQGKVWKA PSSWFIDCVM DATA SEQUENCE SFELLPLD 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 569 P HA 0.000 nan 4.420 nan 0.000 0.216 569 P C 0.000 177.304 177.300 0.007 0.000 1.155 569 P CA 0.000 63.105 63.100 0.009 0.000 0.800 569 P CB 0.000 31.706 31.700 0.010 0.000 0.726 570 L N 0.641 121.870 121.223 0.009 0.000 2.331 570 L HA 0.548 4.891 4.340 0.004 0.000 0.278 570 L C -0.117 176.721 176.870 -0.054 0.000 1.106 570 L CA -0.571 54.276 54.840 0.012 0.000 0.824 570 L CB 1.416 43.463 42.059 -0.019 0.000 1.142 570 L HN -0.215 nan 8.230 nan 0.000 0.443 571 V N 5.371 125.245 119.914 -0.068 0.000 2.447 571 V HA 0.402 4.525 4.120 0.004 0.000 0.292 571 V C -0.025 175.989 176.094 -0.133 0.000 1.021 571 V CA -0.411 61.754 62.300 -0.225 0.000 0.850 571 V CB 1.950 33.495 31.823 -0.464 0.000 1.005 571 V HN 0.537 nan 8.190 nan 0.000 0.426 572 L N 5.566 126.733 121.223 -0.093 0.000 2.334 572 L HA 0.723 5.065 4.340 0.004 0.000 0.275 572 L C -0.507 176.394 176.870 0.051 0.000 1.036 572 L CA -0.545 54.310 54.840 0.025 0.000 0.807 572 L CB 2.012 44.106 42.059 0.058 0.000 1.231 572 L HN 0.539 nan 8.230 nan 0.000 0.438 573 I N 0.237 120.878 120.570 0.118 0.000 2.752 573 I HA 0.614 4.786 4.170 0.004 0.000 0.295 573 I C -0.253 175.969 176.117 0.174 0.000 1.219 573 I CA -0.263 61.129 61.300 0.154 0.000 1.030 573 I CB 2.217 40.325 38.000 0.180 0.000 1.259 573 I HN 0.609 nan 8.210 nan 0.000 0.423 574 G N 2.939 111.837 108.800 0.163 0.000 2.389 574 G HA2 0.520 4.483 3.960 0.004 0.000 0.317 574 G HA3 0.520 4.483 3.960 0.004 0.000 0.317 574 G C -1.288 173.689 174.900 0.129 0.000 1.137 574 G CA -0.361 44.832 45.100 0.155 0.000 0.870 574 G HN 0.473 nan 8.290 nan 0.000 0.496 575 S N 0.185 115.953 115.700 0.112 0.000 2.707 575 S HA 0.534 5.007 4.470 0.004 0.000 0.312 575 S C 0.823 175.456 174.600 0.054 0.000 1.116 575 S CA 0.545 58.793 58.200 0.080 0.000 1.078 575 S CB 0.433 63.675 63.200 0.070 0.000 0.997 575 S HN 2.219 nan 8.310 nan 0.000 0.477 576 G N 3.525 112.346 108.800 0.036 0.000 2.176 576 G HA2 -0.200 3.762 3.960 0.004 0.000 0.252 576 G HA3 -0.200 3.762 3.960 0.004 0.000 0.252 576 G C -0.239 174.653 174.900 -0.012 0.000 1.024 576 G CA 0.108 45.216 45.100 0.013 0.000 0.755 576 G HN 0.664 nan 8.290 nan 0.000 0.507 577 L N 1.409 122.625 121.223 -0.012 0.000 2.417 577 L HA 0.588 4.931 4.340 0.004 0.000 0.268 577 L C 1.479 178.301 176.870 -0.080 0.000 1.158 577 L CA 0.266 55.064 54.840 -0.069 0.000 0.819 577 L CB 1.238 43.277 42.059 -0.033 0.000 1.112 577 L HN 0.578 nan 8.230 nan 0.000 0.458 578 S N 1.155 116.773 115.700 -0.137 0.000 2.634 578 S HA 0.215 4.688 4.470 0.004 0.000 0.261 578 S C 1.317 175.868 174.600 -0.082 0.000 1.271 578 S CA -0.016 58.122 58.200 -0.103 0.000 0.985 578 S CB 0.722 63.849 63.200 -0.122 0.000 0.968 578 S HN 0.569 nan 8.310 nan 0.000 0.568 579 S N 0.732 116.400 115.700 -0.053 0.000 2.359 579 S HA -0.174 4.298 4.470 0.004 0.000 0.222 579 S C 1.825 176.407 174.600 -0.029 0.000 1.038 579 S CA 1.899 60.080 58.200 -0.031 0.000 1.051 579 S CB -0.830 62.358 63.200 -0.021 0.000 0.944 579 S HN 0.869 nan 8.310 nan 0.000 0.433 580 E N 1.002 121.178 120.200 -0.041 0.000 2.150 580 E HA -0.095 4.257 4.350 0.004 0.000 0.193 580 E C 2.229 178.820 176.600 -0.014 0.000 0.985 580 E CA 0.994 57.381 56.400 -0.022 0.000 0.814 580 E CB -0.113 29.574 29.700 -0.022 0.000 0.752 580 E HN 0.529 nan 8.360 nan 0.000 0.466 581 Q N -0.303 119.423 119.800 -0.123 0.000 2.079 581 Q HA -0.176 4.167 4.340 0.004 0.000 0.200 581 Q C 2.252 178.282 176.000 0.050 0.000 0.974 581 Q CA 1.332 57.001 55.803 -0.222 0.000 0.840 581 Q CB -0.072 28.218 28.738 -0.746 0.000 0.898 581 Q HN 0.401 nan 8.270 nan 0.000 0.430 582 Q N 0.731 120.538 119.800 0.011 0.000 2.084 582 Q HA -0.165 4.178 4.340 0.004 0.000 0.202 582 Q C 1.962 178.004 176.000 0.070 0.000 0.978 582 Q CA 1.161 56.999 55.803 0.058 0.000 0.844 582 Q CB -0.027 28.728 28.738 0.030 0.000 0.898 582 Q HN 0.260 nan 8.270 nan 0.000 0.426 583 K N 0.230 120.660 120.400 0.050 0.000 2.057 583 K HA -0.120 4.203 4.320 0.004 0.000 0.207 583 K C 2.078 178.713 176.600 0.057 0.000 1.049 583 K CA 1.308 57.621 56.287 0.043 0.000 0.931 583 K CB -0.089 32.428 32.500 0.028 0.000 0.714 583 K HN 0.215 nan 8.250 nan 0.000 0.440 584 M N 0.284 119.947 119.600 0.104 0.000 2.132 584 M HA -0.166 4.317 4.480 0.004 0.000 0.263 584 M C 2.232 178.571 176.300 0.065 0.000 1.065 584 M CA 1.176 56.540 55.300 0.107 0.000 1.122 584 M CB -0.207 32.539 32.600 0.243 0.000 1.365 584 M HN 0.110 nan 8.290 nan 0.000 0.411 585 L N -0.251 121.056 121.223 0.140 0.000 2.046 585 L HA -0.131 4.212 4.340 0.004 0.000 0.208 585 L C 2.401 179.298 176.870 0.045 0.000 1.077 585 L CA 1.779 56.676 54.840 0.096 0.000 0.747 585 L CB -0.674 41.494 42.059 0.182 0.000 0.896 585 L HN 0.144 nan 8.230 nan 0.000 0.432 586 S N -0.425 115.307 115.700 0.053 0.000 2.359 586 S HA -0.284 4.189 4.470 0.004 0.000 0.223 586 S C 1.895 176.497 174.600 0.004 0.000 1.039 586 S CA 1.696 59.916 58.200 0.033 0.000 1.042 586 S CB -0.399 62.821 63.200 0.033 0.000 0.915 586 S HN 0.588 nan 8.310 nan 0.000 0.439 587 E N 1.000 121.195 120.200 -0.008 0.000 2.110 587 E HA -0.098 4.255 4.350 0.004 0.000 0.193 587 E C 1.902 178.461 176.600 -0.068 0.000 0.988 587 E CA 0.682 57.063 56.400 -0.033 0.000 0.804 587 E CB -0.462 29.219 29.700 -0.032 0.000 0.745 587 E HN 0.340 nan 8.360 nan 0.000 0.458 588 L N 0.294 121.459 121.223 -0.097 0.000 2.046 588 L HA -0.044 4.298 4.340 0.004 0.000 0.208 588 L C 2.184 178.980 176.870 -0.124 0.000 1.077 588 L CA 2.223 56.965 54.840 -0.164 0.000 0.747 588 L CB -1.102 40.800 42.059 -0.263 0.000 0.896 588 L HN 0.183 nan 8.230 nan 0.000 0.432 589 A N -1.056 121.722 122.820 -0.069 0.000 1.908 589 A HA -0.189 4.133 4.320 0.004 0.000 0.218 589 A C 2.283 179.842 177.584 -0.041 0.000 1.181 589 A CA 2.193 54.206 52.037 -0.041 0.000 0.627 589 A CB -1.202 17.797 19.000 -0.000 0.000 0.818 589 A HN 0.321 nan 8.150 nan 0.000 0.445 590 V N 0.194 120.086 119.914 -0.037 0.000 2.255 590 V HA -0.314 3.808 4.120 0.004 0.000 0.247 590 V C 2.447 178.512 176.094 -0.048 0.000 1.051 590 V CA 2.305 64.585 62.300 -0.033 0.000 1.018 590 V CB -0.724 31.081 31.823 -0.029 0.000 0.641 590 V HN 0.599 nan 8.190 nan 0.000 0.445 591 I N -0.443 120.085 120.570 -0.069 0.000 2.226 591 I HA -0.230 3.942 4.170 0.004 0.000 0.245 591 I C 2.024 178.092 176.117 -0.081 0.000 1.100 591 I CA 1.518 62.770 61.300 -0.080 0.000 1.374 591 I CB -0.269 37.667 38.000 -0.107 0.000 1.057 591 I HN 0.243 nan 8.210 nan 0.000 0.413 592 L N 0.648 121.815 121.223 -0.094 0.000 2.599 592 L HA 0.002 4.345 4.340 0.004 0.000 0.230 592 L C 0.401 177.239 176.870 -0.053 0.000 1.141 592 L CA 0.280 55.070 54.840 -0.083 0.000 0.877 592 L CB -0.536 41.459 42.059 -0.106 0.000 1.009 592 L HN 0.272 nan 8.230 nan 0.000 0.447 593 K N -0.264 120.110 120.400 -0.043 0.000 3.096 593 K HA -0.186 4.136 4.320 0.004 0.000 0.266 593 K C 0.081 176.668 176.600 -0.022 0.000 1.043 593 K CA 0.391 56.662 56.287 -0.026 0.000 0.758 593 K CB -1.654 30.834 32.500 -0.020 0.000 1.260 593 K HN 0.393 nan 8.250 nan 0.000 0.481 594 A N 0.535 123.338 122.820 -0.028 0.000 2.313 594 A HA 0.666 4.989 4.320 0.004 0.000 0.323 594 A C -0.167 177.414 177.584 -0.005 0.000 1.133 594 A CA -0.743 51.277 52.037 -0.028 0.000 0.847 594 A CB 0.983 19.952 19.000 -0.052 0.000 1.308 594 A HN 0.060 nan 8.150 nan 0.000 0.475 595 K N 0.984 121.381 120.400 -0.006 0.000 2.118 595 K HA 0.322 4.645 4.320 0.004 0.000 0.267 595 K C -0.729 175.900 176.600 0.048 0.000 0.991 595 K CA -0.284 56.036 56.287 0.056 0.000 0.916 595 K CB 1.411 33.981 32.500 0.117 0.000 1.041 595 K HN 0.637 nan 8.250 nan 0.000 0.455 596 K N 3.388 123.877 120.400 0.148 0.000 2.394 596 K HA 0.219 4.542 4.320 0.004 0.000 0.260 596 K C -1.080 175.723 176.600 0.338 0.000 0.967 596 K CA -0.542 55.844 56.287 0.165 0.000 0.855 596 K CB 0.633 33.198 32.500 0.109 0.000 1.101 596 K HN 0.292 nan 8.250 nan 0.000 0.433 597 Y N 0.731 121.044 120.300 0.021 0.000 2.432 597 Y HA 0.131 4.684 4.550 0.004 0.000 0.322 597 Y C 1.801 177.723 175.900 0.037 0.000 1.246 597 Y CA -0.727 57.381 58.100 0.015 0.000 1.268 597 Y CB 1.731 40.182 38.460 -0.014 0.000 1.276 597 Y HN 0.689 nan 8.280 nan 0.000 0.499 598 T N -3.268 111.375 114.554 0.148 0.000 3.000 598 T HA 0.138 4.491 4.350 0.004 0.000 0.248 598 T C 0.074 174.845 174.700 0.119 0.000 1.034 598 T CA -0.136 62.028 62.100 0.107 0.000 1.060 598 T CB 0.037 68.935 68.868 0.051 0.000 0.983 598 T HN 0.612 nan 8.240 nan 0.000 0.482 599 E N 0.597 120.865 120.200 0.113 0.000 2.207 599 E HA 0.511 4.864 4.350 0.004 0.000 0.270 599 E C -1.441 175.295 176.600 0.226 0.000 0.927 599 E CA -1.176 55.308 56.400 0.140 0.000 0.799 599 E CB 1.422 31.164 29.700 0.070 0.000 1.172 599 E HN 0.181 nan 8.360 nan 0.000 0.404 600 F N 2.995 123.011 119.950 0.110 0.000 2.456 600 F HA 0.201 4.731 4.527 0.005 0.000 0.358 600 F C -0.395 175.478 175.800 0.120 0.000 1.095 600 F CA 0.287 58.357 58.000 0.117 0.000 1.216 600 F CB 0.641 39.681 39.000 0.067 0.000 1.125 600 F HN 0.659 nan 8.300 nan 0.000 0.549 601 D N 1.005 121.189 120.400 -0.359 0.000 2.592 601 D HA 0.214 4.856 4.640 0.004 0.000 0.263 601 D C 0.192 176.193 176.300 -0.497 0.000 1.132 601 D CA -0.278 53.609 54.000 -0.189 0.000 0.996 601 D CB 0.895 41.705 40.800 0.017 0.000 1.442 601 D HN 0.292 nan 8.370 nan 0.000 0.486 602 S N -1.486 114.131 115.700 -0.139 0.000 2.507 602 S HA -0.151 4.322 4.470 0.004 0.000 0.235 602 S C 1.636 176.144 174.600 -0.153 0.000 0.988 602 S CA 1.250 59.398 58.200 -0.086 0.000 0.944 602 S CB -1.217 61.996 63.200 0.022 0.000 0.762 602 S HN 0.738 nan 8.310 nan 0.000 0.526 603 T N -0.495 113.949 114.554 -0.184 0.000 3.113 603 T HA 0.202 4.555 4.350 0.004 0.000 0.256 603 T C 0.608 175.145 174.700 -0.271 0.000 1.131 603 T CA -0.140 61.858 62.100 -0.171 0.000 1.074 603 T CB -0.697 68.106 68.868 -0.108 0.000 0.944 603 T HN 0.175 nan 8.240 nan 0.000 0.516 604 V N 3.440 123.099 119.914 -0.424 0.000 2.673 604 V HA 0.187 4.310 4.120 0.004 0.000 0.303 604 V C 1.864 177.856 176.094 -0.169 0.000 1.046 604 V CA 0.937 62.997 62.300 -0.401 0.000 1.126 604 V CB 0.841 32.281 31.823 -0.638 0.000 0.934 604 V HN 0.755 nan 8.190 nan 0.000 0.487 605 T N 0.638 115.172 114.554 -0.033 0.000 2.999 605 T HA 0.196 4.549 4.350 0.004 0.000 0.247 605 T C 0.323 175.048 174.700 0.041 0.000 1.012 605 T CA 0.077 62.212 62.100 0.057 0.000 1.048 605 T CB 0.149 69.147 68.868 0.217 0.000 1.020 605 T HN 0.651 nan 8.240 nan 0.000 0.478 606 H N 0.388 119.480 119.070 0.037 0.000 2.689 606 H HA 0.716 5.274 4.556 0.004 0.000 0.346 606 H C -1.307 174.052 175.328 0.052 0.000 1.037 606 H CA -0.753 55.316 56.048 0.034 0.000 1.234 606 H CB 1.983 31.698 29.762 -0.077 0.000 1.572 606 H HN 0.057 nan 8.280 nan 0.000 0.524 607 V N 4.281 124.293 119.914 0.164 0.000 2.384 607 V HA 0.321 4.443 4.120 0.004 0.000 0.287 607 V C -0.198 175.979 176.094 0.139 0.000 1.020 607 V CA -0.780 61.617 62.300 0.162 0.000 0.850 607 V CB 1.595 33.508 31.823 0.150 0.000 0.987 607 V HN 0.513 nan 8.190 nan 0.000 0.436 608 V N 5.722 125.743 119.914 0.178 0.000 2.427 608 V HA 0.480 4.603 4.120 0.004 0.000 0.286 608 V C 0.077 176.290 176.094 0.198 0.000 1.034 608 V CA -0.549 61.877 62.300 0.211 0.000 0.893 608 V CB 1.821 33.831 31.823 0.312 0.000 0.982 608 V HN 0.585 nan 8.190 nan 0.000 0.452 609 V N 7.000 127.026 119.914 0.188 0.000 2.732 609 V HA 0.419 4.541 4.120 0.004 0.000 0.310 609 V C -1.350 174.849 176.094 0.175 0.000 1.053 609 V CA -1.559 60.828 62.300 0.143 0.000 0.957 609 V CB 2.735 34.619 31.823 0.102 0.000 1.018 609 V HN 0.794 nan 8.190 nan 0.000 0.452 610 P HA 0.103 nan 4.420 nan 0.000 0.225 610 P C 0.506 177.851 177.300 0.075 0.000 1.156 610 P CA 0.926 64.044 63.100 0.030 0.000 0.787 610 P CB 0.546 32.220 31.700 -0.044 0.000 0.802 611 G N -0.137 108.722 108.800 0.098 0.000 3.291 611 G HA2 0.242 4.205 3.960 0.004 0.000 0.173 611 G HA3 0.242 4.205 3.960 0.004 0.000 0.173 611 G C -0.539 174.434 174.900 0.122 0.000 1.099 611 G CA -0.149 45.014 45.100 0.104 0.000 0.794 611 G HN -0.159 nan 8.290 nan 0.000 0.651 612 D N 0.802 121.257 120.400 0.091 0.000 2.402 612 D HA 0.481 5.124 4.640 0.004 0.000 0.216 612 D C 0.550 176.886 176.300 0.059 0.000 1.128 612 D CA 0.151 54.202 54.000 0.085 0.000 0.833 612 D CB 1.094 41.937 40.800 0.072 0.000 0.971 612 D HN 0.460 nan 8.370 nan 0.000 0.503 613 A N 0.394 123.245 122.820 0.052 0.000 2.355 613 A HA 0.543 4.866 4.320 0.004 0.000 0.317 613 A C -0.343 177.258 177.584 0.029 0.000 1.094 613 A CA -0.670 51.386 52.037 0.032 0.000 0.764 613 A CB 1.899 20.913 19.000 0.024 0.000 1.230 613 A HN 0.004 nan 8.150 nan 0.000 0.448 614 V N 2.448 122.370 119.914 0.013 0.000 2.637 614 V HA 0.225 4.348 4.120 0.004 0.000 0.296 614 V C 0.117 176.211 176.094 -0.001 0.000 1.046 614 V CA 0.376 62.678 62.300 0.002 0.000 1.066 614 V CB 0.956 32.768 31.823 -0.019 0.000 0.968 614 V HN 0.985 nan 8.190 nan 0.000 0.483 615 Q N 3.236 123.036 119.800 -0.001 0.000 2.215 615 Q HA 0.341 4.684 4.340 0.004 0.000 0.256 615 Q C 0.286 176.281 176.000 -0.009 0.000 0.972 615 Q CA -0.330 55.473 55.803 0.001 0.000 0.889 615 Q CB 1.618 30.363 28.738 0.011 0.000 1.281 615 Q HN 0.761 nan 8.270 nan 0.000 0.456 616 S N 0.990 116.693 115.700 0.006 0.000 2.767 616 S HA 0.046 4.518 4.470 0.004 0.000 0.253 616 S C -0.067 174.555 174.600 0.037 0.000 1.082 616 S CA -0.357 57.854 58.200 0.018 0.000 1.148 616 S CB -0.801 62.431 63.200 0.053 0.000 0.808 616 S HN 0.614 nan 8.310 nan 0.000 0.466 617 T N -0.721 113.838 114.554 0.009 0.000 2.918 617 T HA 0.379 4.732 4.350 0.004 0.000 0.283 617 T C 1.195 175.880 174.700 -0.024 0.000 1.001 617 T CA -0.820 61.287 62.100 0.011 0.000 1.041 617 T CB 0.994 69.868 68.868 0.010 0.000 1.028 617 T HN 0.125 nan 8.240 nan 0.000 0.511 618 L N 1.125 122.337 121.223 -0.018 0.000 2.079 618 L HA -0.005 4.338 4.340 0.004 0.000 0.210 618 L C 2.499 179.278 176.870 -0.152 0.000 1.081 618 L CA 1.822 56.623 54.840 -0.065 0.000 0.752 618 L CB -0.902 41.141 42.059 -0.026 0.000 0.896 618 L HN 0.764 nan 8.230 nan 0.000 0.433 619 K N -1.606 118.734 120.400 -0.101 0.000 2.057 619 K HA -0.159 4.163 4.320 0.004 0.000 0.207 619 K C 2.138 178.610 176.600 -0.212 0.000 1.049 619 K CA 1.620 57.825 56.287 -0.136 0.000 0.931 619 K CB -0.448 32.083 32.500 0.052 0.000 0.714 619 K HN 0.429 nan 8.250 nan 0.000 0.440 620 C N 0.810 120.041 119.300 -0.115 0.000 2.446 620 C HA -0.049 4.414 4.460 0.004 0.000 0.277 620 C C 2.671 177.555 174.990 -0.177 0.000 1.275 620 C CA 0.628 59.584 59.018 -0.103 0.000 1.727 620 C CB -0.547 27.161 27.740 -0.053 0.000 2.010 620 C HN 0.478 nan 8.230 nan 0.000 0.486 621 M N 0.147 119.632 119.600 -0.191 0.000 2.117 621 M HA -0.135 4.348 4.480 0.004 0.000 0.262 621 M C 2.137 178.266 176.300 -0.285 0.000 1.065 621 M CA 1.768 56.943 55.300 -0.208 0.000 1.114 621 M CB -0.521 31.976 32.600 -0.173 0.000 1.361 621 M HN 0.380 nan 8.290 nan 0.000 0.408 622 L N -0.545 120.408 121.223 -0.449 0.000 2.083 622 L HA -0.123 4.220 4.340 0.004 0.000 0.209 622 L C 2.689 179.145 176.870 -0.689 0.000 1.083 622 L CA 1.256 55.688 54.840 -0.680 0.000 0.752 622 L CB -1.263 40.106 42.059 -1.150 0.000 0.899 622 L HN 0.406 nan 8.230 nan 0.000 0.433 623 G N 0.491 108.909 108.800 -0.637 0.000 2.446 623 G HA2 -0.248 3.715 3.960 0.004 0.000 0.217 623 G HA3 -0.248 3.715 3.960 0.004 0.000 0.217 623 G C 1.579 176.406 174.900 -0.122 0.000 1.168 623 G CA 0.803 45.824 45.100 -0.132 0.000 0.771 623 G HN 0.265 nan 8.290 nan 0.000 0.551 624 I N 0.409 120.874 120.570 -0.175 0.000 2.127 624 I HA -0.153 4.020 4.170 0.004 0.000 0.241 624 I C 2.680 178.683 176.117 -0.189 0.000 1.075 624 I CA 0.847 62.034 61.300 -0.190 0.000 1.334 624 I CB -0.217 37.687 38.000 -0.160 0.000 1.040 624 I HN 0.114 nan 8.210 nan 0.000 0.405 625 L N 0.063 121.201 121.223 -0.143 0.000 2.265 625 L HA -0.186 4.157 4.340 0.004 0.000 0.215 625 L C 1.942 178.776 176.870 -0.061 0.000 1.117 625 L CA 1.142 55.933 54.840 -0.082 0.000 0.782 625 L CB -0.587 41.419 42.059 -0.089 0.000 0.914 625 L HN 0.376 nan 8.230 nan 0.000 0.441 626 N N -0.177 118.492 118.700 -0.052 0.000 2.280 626 N HA 0.005 4.748 4.740 0.004 0.000 0.192 626 N C 0.960 176.410 175.510 -0.100 0.000 1.109 626 N CA 0.623 53.672 53.050 -0.002 0.000 0.855 626 N CB 0.531 39.121 38.487 0.172 0.000 0.974 626 N HN 0.358 nan 8.380 nan 0.000 0.482 627 G N 1.501 110.179 108.800 -0.202 0.000 2.246 627 G HA2 -0.257 3.705 3.960 0.004 0.000 0.273 627 G HA3 -0.257 3.705 3.960 0.004 0.000 0.273 627 G C 0.230 174.925 174.900 -0.340 0.000 1.055 627 G CA -0.039 44.865 45.100 -0.327 0.000 0.851 627 G HN 0.324 nan 8.290 nan 0.000 0.500 628 C N -0.883 118.277 119.300 -0.233 0.000 2.649 628 C HA 0.460 4.923 4.460 0.004 0.000 0.377 628 C C 1.224 176.026 174.990 -0.313 0.000 1.321 628 C CA -0.556 58.330 59.018 -0.220 0.000 2.368 628 C CB -0.148 27.583 27.740 -0.013 0.000 2.597 628 C HN 0.487 nan 8.230 nan 0.000 0.678 629 W N 2.177 123.286 121.300 -0.318 0.000 2.308 629 W HA 0.379 5.041 4.660 0.004 0.000 0.324 629 W C -0.066 176.310 176.519 -0.238 0.000 1.387 629 W CA -0.322 56.813 57.345 -0.350 0.000 1.250 629 W CB 0.114 29.214 29.460 -0.601 0.000 1.257 629 W HN 0.252 nan 8.180 nan 0.000 0.554 630 I N 6.096 126.695 120.570 0.048 0.000 2.354 630 I HA 0.344 4.517 4.170 0.004 0.000 0.286 630 I C -0.393 175.748 176.117 0.040 0.000 1.007 630 I CA -1.009 60.309 61.300 0.029 0.000 1.167 630 I CB 0.195 38.190 38.000 -0.007 0.000 1.320 630 I HN 0.273 nan 8.210 nan 0.000 0.458 631 L N 5.721 126.961 121.223 0.028 0.000 2.362 631 L HA 0.487 4.829 4.340 0.004 0.000 0.271 631 L C 0.396 177.339 176.870 0.120 0.000 1.002 631 L CA -1.000 53.851 54.840 0.018 0.000 0.818 631 L CB 1.993 43.928 42.059 -0.207 0.000 1.298 631 L HN 0.455 nan 8.230 nan 0.000 0.420 632 K N 1.035 121.538 120.400 0.171 0.000 2.469 632 K HA -0.041 4.282 4.320 0.004 0.000 0.274 632 K C 0.643 177.395 176.600 0.253 0.000 0.983 632 K CA -0.009 56.410 56.287 0.220 0.000 0.974 632 K CB 0.629 33.278 32.500 0.248 0.000 0.913 632 K HN 0.435 nan 8.250 nan 0.000 0.493 633 F N 2.202 122.229 119.950 0.128 0.000 2.333 633 F HA -0.168 4.362 4.527 0.005 0.000 0.300 633 F C 2.089 177.931 175.800 0.070 0.000 1.083 633 F CA 1.408 59.471 58.000 0.105 0.000 1.395 633 F CB -0.027 39.015 39.000 0.069 0.000 1.056 633 F HN 0.680 nan 8.300 nan 0.000 0.529 634 E N -0.069 120.171 120.200 0.067 0.000 2.187 634 E HA -0.330 4.023 4.350 0.004 0.000 0.199 634 E C 1.888 178.264 176.600 -0.373 0.000 1.004 634 E CA 1.904 58.283 56.400 -0.035 0.000 0.813 634 E CB -0.864 28.969 29.700 0.223 0.000 0.736 634 E HN 0.610 nan 8.360 nan 0.000 0.468 635 W N -0.149 120.721 121.300 -0.716 0.000 2.338 635 W HA -0.237 4.426 4.660 0.004 0.000 0.304 635 W C 1.958 178.052 176.519 -0.708 0.000 1.212 635 W CA 2.054 58.756 57.345 -1.071 0.000 1.264 635 W CB -0.557 28.491 29.460 -0.687 0.000 1.142 635 W HN -0.028 nan 8.180 nan 0.000 0.512 636 V N 1.107 120.590 119.914 -0.718 0.000 2.295 636 V HA -0.329 3.794 4.120 0.004 0.000 0.246 636 V C 2.473 178.101 176.094 -0.777 0.000 1.049 636 V CA 2.432 64.197 62.300 -0.891 0.000 1.024 636 V CB -1.050 30.224 31.823 -0.915 0.000 0.648 636 V HN 0.212 nan 8.190 nan 0.000 0.447 637 K N 0.179 120.133 120.400 -0.743 0.000 2.057 637 K HA -0.177 4.146 4.320 0.004 0.000 0.207 637 K C 2.168 178.563 176.600 -0.342 0.000 1.049 637 K CA 1.606 57.643 56.287 -0.417 0.000 0.931 637 K CB -0.337 32.017 32.500 -0.242 0.000 0.714 637 K HN 0.428 nan 8.250 nan 0.000 0.440 638 A N 0.504 123.083 122.820 -0.402 0.000 1.930 638 A HA -0.148 4.175 4.320 0.004 0.000 0.217 638 A C 2.365 179.717 177.584 -0.386 0.000 1.175 638 A CA 1.525 53.368 52.037 -0.322 0.000 0.627 638 A CB -0.874 17.957 19.000 -0.282 0.000 0.815 638 A HN 0.553 nan 8.150 nan 0.000 0.443 639 C N -0.957 117.978 119.300 -0.609 0.000 2.440 639 C HA 0.001 4.464 4.460 0.004 0.000 0.278 639 C C 2.628 177.386 174.990 -0.387 0.000 1.295 639 C CA 0.971 59.636 59.018 -0.587 0.000 1.738 639 C CB -1.388 25.794 27.740 -0.931 0.000 1.987 639 C HN 0.627 nan 8.230 nan 0.000 0.492 640 L N -0.228 120.782 121.223 -0.355 0.000 2.095 640 L HA -0.057 4.285 4.340 0.004 0.000 0.204 640 L C 2.901 179.669 176.870 -0.170 0.000 1.080 640 L CA 1.227 55.924 54.840 -0.237 0.000 0.759 640 L CB -0.627 41.306 42.059 -0.209 0.000 0.914 640 L HN 0.268 nan 8.230 nan 0.000 0.439 641 R N -0.073 120.329 120.500 -0.164 0.000 2.075 641 R HA -0.078 4.265 4.340 0.004 0.000 0.232 641 R C 2.337 178.577 176.300 -0.100 0.000 1.126 641 R CA 1.232 57.266 56.100 -0.111 0.000 0.963 641 R CB 0.032 30.275 30.300 -0.094 0.000 0.858 641 R HN 0.268 nan 8.270 nan 0.000 0.435 642 R N 0.023 120.450 120.500 -0.120 0.000 2.246 642 R HA 0.043 4.385 4.340 0.004 0.000 0.199 642 R C 0.223 176.462 176.300 -0.102 0.000 0.984 642 R CA 0.361 56.403 56.100 -0.097 0.000 1.015 642 R CB 0.271 30.517 30.300 -0.091 0.000 0.930 642 R HN 0.083 nan 8.270 nan 0.000 0.475 643 K N -0.397 119.924 120.400 -0.132 0.000 3.251 643 K HA -0.121 4.202 4.320 0.004 0.000 0.282 643 K C -1.225 175.299 176.600 -0.127 0.000 1.201 643 K CA 0.392 56.605 56.287 -0.125 0.000 0.827 643 K CB -1.410 31.037 32.500 -0.089 0.000 1.286 643 K HN -0.007 nan 8.250 nan 0.000 0.503 644 V N -1.048 118.770 119.914 -0.161 0.000 3.188 644 V HA 0.261 4.383 4.120 0.004 0.000 0.305 644 V C -0.105 175.872 176.094 -0.194 0.000 1.232 644 V CA -1.167 61.050 62.300 -0.138 0.000 1.043 644 V CB 2.029 33.797 31.823 -0.092 0.000 1.068 644 V HN 0.277 nan 8.190 nan 0.000 0.439 645 C N 2.372 121.592 119.300 -0.134 0.000 2.492 645 C HA 0.439 4.902 4.460 0.004 0.000 0.362 645 C C 0.506 175.486 174.990 -0.016 0.000 1.207 645 C CA -0.097 58.860 59.018 -0.102 0.000 1.626 645 C CB -1.285 26.450 27.740 -0.008 0.000 2.239 645 C HN 0.910 nan 8.230 nan 0.000 0.547 646 E N 3.502 123.672 120.200 -0.050 0.000 2.373 646 E HA 0.133 4.486 4.350 0.004 0.000 0.267 646 E C 0.006 176.793 176.600 0.312 0.000 1.032 646 E CA 0.248 56.709 56.400 0.102 0.000 0.889 646 E CB 0.608 30.313 29.700 0.010 0.000 0.984 646 E HN 0.639 nan 8.360 nan 0.000 0.425 647 Q N 3.716 123.626 119.800 0.184 0.000 2.242 647 Q HA -0.079 4.263 4.340 0.004 0.000 0.284 647 Q C 0.659 176.676 176.000 0.029 0.000 1.130 647 Q CA 0.287 56.127 55.803 0.061 0.000 0.940 647 Q CB 0.401 29.156 28.738 0.028 0.000 1.146 647 Q HN 0.653 nan 8.270 nan 0.000 0.388 648 E N 3.412 123.413 120.200 -0.332 0.000 2.204 648 E HA -0.216 4.137 4.350 0.004 0.000 0.194 648 E C 0.559 176.888 176.600 -0.452 0.000 0.989 648 E CA 0.992 56.987 56.400 -0.676 0.000 0.824 648 E CB -0.033 28.773 29.700 -1.490 0.000 0.756 648 E HN 0.660 nan 8.360 nan 0.000 0.477 649 E N 1.517 121.497 120.200 -0.366 0.000 2.209 649 E HA -0.189 4.164 4.350 0.004 0.000 0.196 649 E C 2.013 178.606 176.600 -0.012 0.000 0.993 649 E CA 0.942 57.354 56.400 0.019 0.000 0.819 649 E CB -0.316 29.452 29.700 0.113 0.000 0.745 649 E HN 0.253 nan 8.360 nan 0.000 0.477 650 K N 0.275 120.633 120.400 -0.070 0.000 2.366 650 K HA -0.088 4.234 4.320 0.004 0.000 0.198 650 K C 0.507 176.868 176.600 -0.398 0.000 1.044 650 K CA 0.765 56.917 56.287 -0.225 0.000 0.973 650 K CB 0.205 32.524 32.500 -0.301 0.000 0.767 650 K HN 0.183 nan 8.250 nan 0.000 0.475 651 Y N 0.442 120.728 120.300 -0.023 0.000 2.612 651 Y HA 0.242 4.794 4.550 0.004 0.000 0.250 651 Y C -0.143 175.745 175.900 -0.020 0.000 1.175 651 Y CA -0.591 57.510 58.100 0.002 0.000 1.205 651 Y CB 0.740 39.232 38.460 0.054 0.000 1.201 651 Y HN 0.009 nan 8.280 nan 0.000 0.532 652 E N 1.576 121.826 120.200 0.083 0.000 2.338 652 E HA 0.133 4.486 4.350 0.004 0.000 0.272 652 E C -0.197 176.439 176.600 0.061 0.000 1.029 652 E CA -0.516 55.941 56.400 0.094 0.000 0.872 652 E CB 0.642 30.442 29.700 0.167 0.000 1.015 652 E HN 0.049 nan 8.360 nan 0.000 0.417 653 I N 7.057 127.657 120.570 0.051 0.000 2.668 653 I HA 0.014 4.186 4.170 0.004 0.000 0.285 653 I C -1.707 174.412 176.117 0.003 0.000 1.168 653 I CA -1.612 59.704 61.300 0.027 0.000 1.424 653 I CB -0.430 37.580 38.000 0.016 0.000 1.377 653 I HN 0.451 nan 8.210 nan 0.000 0.560 654 P HA 0.180 nan 4.420 nan 0.000 0.275 654 P C 0.252 177.536 177.300 -0.026 0.000 1.266 654 P CA 0.017 63.109 63.100 -0.013 0.000 0.793 654 P CB 1.180 32.875 31.700 -0.008 0.000 1.074 655 E N -1.012 119.170 120.200 -0.030 0.000 2.954 655 E HA -0.246 4.106 4.350 0.004 0.000 0.337 655 E C 1.579 178.149 176.600 -0.049 0.000 1.417 655 E CA 1.686 58.067 56.400 -0.032 0.000 1.411 655 E CB -2.317 27.369 29.700 -0.025 0.000 1.796 655 E HN 0.631 nan 8.360 nan 0.000 0.539 656 G N 2.640 111.412 108.800 -0.046 0.000 2.681 656 G HA2 -0.249 3.713 3.960 0.004 0.000 0.220 656 G HA3 -0.249 3.713 3.960 0.004 0.000 0.220 656 G C -1.045 173.771 174.900 -0.140 0.000 1.210 656 G CA 2.550 47.618 45.100 -0.053 0.000 0.783 656 G HN 0.372 nan 8.290 nan 0.000 0.609 657 P HA -0.108 nan 4.420 nan 0.000 0.215 657 P C 1.943 179.098 177.300 -0.242 0.000 1.157 657 P CA 1.594 64.582 63.100 -0.186 0.000 0.874 657 P CB -0.128 31.509 31.700 -0.106 0.000 0.790 658 R N -0.288 120.109 120.500 -0.171 0.000 2.073 658 R HA -0.100 4.243 4.340 0.004 0.000 0.234 658 R C 2.402 178.564 176.300 -0.231 0.000 1.134 658 R CA 1.417 57.413 56.100 -0.174 0.000 0.952 658 R CB -0.295 29.954 30.300 -0.086 0.000 0.850 658 R HN 0.018 nan 8.270 nan 0.000 0.433 659 R N -0.543 119.834 120.500 -0.206 0.000 2.083 659 R HA -0.129 4.214 4.340 0.004 0.000 0.237 659 R C 2.524 178.529 176.300 -0.492 0.000 1.137 659 R CA 1.847 57.824 56.100 -0.206 0.000 0.951 659 R CB -0.389 29.889 30.300 -0.038 0.000 0.851 659 R HN 0.183 nan 8.270 nan 0.000 0.434 660 S N 0.185 115.362 115.700 -0.872 0.000 2.371 660 S HA -0.112 4.361 4.470 0.004 0.000 0.224 660 S C 1.975 176.138 174.600 -0.729 0.000 1.029 660 S CA 0.874 58.240 58.200 -1.390 0.000 0.978 660 S CB -0.061 62.316 63.200 -1.372 0.000 0.833 660 S HN 0.254 nan 8.310 nan 0.000 0.466 661 R N 0.458 120.621 120.500 -0.563 0.000 2.073 661 R HA -0.015 4.328 4.340 0.004 0.000 0.234 661 R C 2.252 178.295 176.300 -0.429 0.000 1.134 661 R CA 1.562 57.340 56.100 -0.537 0.000 0.952 661 R CB -0.514 29.382 30.300 -0.672 0.000 0.850 661 R HN 0.438 nan 8.270 nan 0.000 0.433 662 L N 0.839 121.855 121.223 -0.345 0.000 2.131 662 L HA -0.177 4.165 4.340 0.004 0.000 0.210 662 L C 2.523 179.294 176.870 -0.165 0.000 1.092 662 L CA 1.118 55.825 54.840 -0.221 0.000 0.759 662 L CB -0.647 41.322 42.059 -0.150 0.000 0.903 662 L HN 0.409 nan 8.230 nan 0.000 0.435 663 N N 0.608 119.192 118.700 -0.192 0.000 2.120 663 N HA -0.233 4.510 4.740 0.004 0.000 0.188 663 N C 2.082 177.534 175.510 -0.098 0.000 1.024 663 N CA 1.156 54.161 53.050 -0.074 0.000 0.852 663 N CB 0.103 38.582 38.487 -0.014 0.000 1.003 663 N HN 0.286 nan 8.380 nan 0.000 0.424 664 R N 1.148 121.533 120.500 -0.191 0.000 2.073 664 R HA -0.088 4.255 4.340 0.004 0.000 0.234 664 R C 1.634 177.850 176.300 -0.141 0.000 1.134 664 R CA 1.493 57.492 56.100 -0.168 0.000 0.952 664 R CB -0.058 30.103 30.300 -0.232 0.000 0.850 664 R HN 0.327 nan 8.270 nan 0.000 0.433 665 E N 0.011 120.112 120.200 -0.165 0.000 2.268 665 E HA -0.190 4.163 4.350 0.004 0.000 0.195 665 E C 1.762 178.314 176.600 -0.079 0.000 0.995 665 E CA 0.801 57.127 56.400 -0.124 0.000 0.836 665 E CB 0.085 29.701 29.700 -0.139 0.000 0.763 665 E HN 0.520 nan 8.360 nan 0.000 0.491 666 Q N -0.002 119.756 119.800 -0.070 0.000 2.403 666 Q HA 0.109 4.452 4.340 0.004 0.000 0.203 666 Q C 0.239 176.213 176.000 -0.042 0.000 0.932 666 Q CA -0.043 55.736 55.803 -0.040 0.000 0.945 666 Q CB 0.281 29.009 28.738 -0.017 0.000 1.045 666 Q HN 0.234 nan 8.270 nan 0.000 0.511 667 L N 0.988 122.178 121.223 -0.055 0.000 3.634 667 L HA -0.243 4.100 4.340 0.004 0.000 0.423 667 L C -0.585 176.238 176.870 -0.078 0.000 1.253 667 L CA 0.092 54.897 54.840 -0.058 0.000 0.885 667 L CB -1.783 40.247 42.059 -0.049 0.000 1.789 667 L HN 0.254 nan 8.230 nan 0.000 0.904 668 L N -0.284 120.894 121.223 -0.076 0.000 2.375 668 L HA 0.561 4.904 4.340 0.004 0.000 0.268 668 L C -1.506 175.274 176.870 -0.150 0.000 1.058 668 L CA -1.973 52.773 54.840 -0.158 0.000 0.803 668 L CB 0.661 42.679 42.059 -0.068 0.000 1.212 668 L HN -0.167 nan 8.230 nan 0.000 0.451 669 P HA -0.003 nan 4.420 nan 0.000 0.267 669 P C -0.710 176.666 177.300 0.126 0.000 1.201 669 P CA -0.025 62.980 63.100 -0.159 0.000 0.775 669 P CB 0.317 31.816 31.700 -0.335 0.000 0.854 670 K N 1.743 122.202 120.400 0.099 0.000 2.286 670 K HA 0.036 4.359 4.320 0.004 0.000 0.256 670 K C 1.443 178.046 176.600 0.006 0.000 0.999 670 K CA -0.282 56.055 56.287 0.084 0.000 0.908 670 K CB 0.128 32.656 32.500 0.046 0.000 0.981 670 K HN 0.477 nan 8.250 nan 0.000 0.500 671 L N 0.890 121.889 121.223 -0.373 0.000 2.021 671 L HA -0.210 4.132 4.340 0.004 0.000 0.215 671 L C 1.076 177.593 176.870 -0.587 0.000 1.074 671 L CA 1.869 56.093 54.840 -1.025 0.000 0.760 671 L CB -0.030 41.130 42.059 -1.497 0.000 0.889 671 L HN 0.493 nan 8.230 nan 0.000 0.433 672 F N -0.544 119.380 119.950 -0.043 0.000 2.684 672 F HA 0.196 4.726 4.527 0.004 0.000 0.298 672 F C 0.567 176.465 175.800 0.163 0.000 1.120 672 F CA -1.355 56.719 58.000 0.123 0.000 1.332 672 F CB -0.680 38.449 39.000 0.215 0.000 0.986 672 F HN 0.029 nan 8.300 nan 0.000 0.524 673 D N 0.076 120.631 120.400 0.259 0.000 2.493 673 D HA 0.330 4.973 4.640 0.004 0.000 0.240 673 D C 1.427 177.853 176.300 0.210 0.000 1.142 673 D CA 1.803 55.920 54.000 0.196 0.000 0.872 673 D CB 0.571 41.466 40.800 0.158 0.000 1.173 673 D HN 0.476 nan 8.370 nan 0.000 0.467 674 G N 2.287 111.167 108.800 0.132 0.000 2.179 674 G HA2 -0.282 3.681 3.960 0.004 0.000 0.260 674 G HA3 -0.282 3.681 3.960 0.004 0.000 0.260 674 G C 0.292 175.286 174.900 0.156 0.000 0.977 674 G CA 0.255 45.447 45.100 0.153 0.000 0.641 674 G HN 0.677 nan 8.290 nan 0.000 0.533 675 C N 0.040 119.406 119.300 0.109 0.000 2.391 675 C HA 0.815 5.277 4.460 0.004 0.000 0.339 675 C C -0.171 174.704 174.990 -0.191 0.000 1.205 675 C CA -1.000 58.087 59.018 0.115 0.000 1.937 675 C CB 0.532 28.426 27.740 0.258 0.000 2.341 675 C HN 0.318 nan 8.230 nan 0.000 0.516 676 Y N 0.573 120.794 120.300 -0.130 0.000 2.446 676 Y HA 0.680 5.233 4.550 0.004 0.000 0.345 676 Y C -0.355 175.360 175.900 -0.308 0.000 0.984 676 Y CA -0.705 57.355 58.100 -0.066 0.000 1.058 676 Y CB 1.068 39.538 38.460 0.016 0.000 1.220 676 Y HN 0.532 nan 8.280 nan 0.000 0.455 677 F N 2.478 122.590 119.950 0.270 0.000 2.539 677 F HA 0.342 4.872 4.527 0.004 0.000 0.318 677 F C -1.040 174.878 175.800 0.198 0.000 1.135 677 F CA -1.176 56.936 58.000 0.186 0.000 0.915 677 F CB 1.320 40.295 39.000 -0.042 0.000 1.176 677 F HN 0.374 nan 8.300 nan 0.000 0.440 678 Y N 4.598 125.042 120.300 0.240 0.000 2.335 678 Y HA 0.656 5.209 4.550 0.005 0.000 0.338 678 Y C -1.202 174.834 175.900 0.227 0.000 0.977 678 Y CA -1.223 56.981 58.100 0.173 0.000 1.114 678 Y CB 1.009 39.524 38.460 0.092 0.000 1.182 678 Y HN 0.467 nan 8.280 nan 0.000 0.463 679 L N 6.849 127.822 121.223 -0.417 0.000 2.261 679 L HA 0.173 4.515 4.340 0.004 0.000 0.289 679 L C -0.936 175.841 176.870 -0.154 0.000 1.059 679 L CA -0.428 54.299 54.840 -0.189 0.000 0.816 679 L CB 0.339 42.205 42.059 -0.322 0.000 1.191 679 L HN 0.647 nan 8.230 nan 0.000 0.431 680 W N 5.271 126.582 121.300 0.017 0.000 2.314 680 W HA 0.574 5.239 4.660 0.008 0.000 0.310 680 W C 0.657 177.170 176.519 -0.010 0.000 1.075 680 W CA 0.230 57.568 57.345 -0.011 0.000 1.253 680 W CB 0.853 30.415 29.460 0.170 0.000 1.238 680 W HN 0.737 nan 8.180 nan 0.000 0.440 681 G N 3.233 112.063 108.800 0.049 0.000 2.525 681 G HA2 -0.183 3.780 3.960 0.004 0.000 0.248 681 G HA3 -0.183 3.780 3.960 0.004 0.000 0.248 681 G C -0.219 174.596 174.900 -0.143 0.000 1.238 681 G CA 0.028 44.999 45.100 -0.215 0.000 0.926 681 G HN 1.093 nan 8.290 nan 0.000 0.574 682 T N -1.565 112.811 114.554 -0.297 0.000 2.867 682 T HA 0.670 5.023 4.350 0.004 0.000 0.282 682 T C -0.631 173.831 174.700 -0.397 0.000 1.000 682 T CA -0.385 61.602 62.100 -0.189 0.000 1.042 682 T CB 1.711 70.494 68.868 -0.141 0.000 0.973 682 T HN 0.730 nan 8.240 nan 0.000 0.465 683 F N 1.682 121.577 119.950 -0.092 0.000 2.460 683 F HA 0.464 4.995 4.527 0.006 0.000 0.341 683 F C 1.331 177.065 175.800 -0.110 0.000 1.130 683 F CA -0.961 56.989 58.000 -0.083 0.000 0.962 683 F CB 2.121 41.098 39.000 -0.039 0.000 1.171 683 F HN 0.527 nan 8.300 nan 0.000 0.436 684 K N 1.499 121.835 120.400 -0.105 0.000 2.370 684 K HA 0.142 4.464 4.320 0.004 0.000 0.194 684 K C 0.796 177.310 176.600 -0.145 0.000 1.070 684 K CA 0.566 56.734 56.287 -0.197 0.000 0.998 684 K CB 0.395 32.663 32.500 -0.387 0.000 0.911 684 K HN 0.793 nan 8.250 nan 0.000 0.533 685 H N -1.124 117.964 119.070 0.030 0.000 2.506 685 H HA 0.166 4.723 4.556 0.002 0.000 0.289 685 H C 0.119 175.331 175.328 -0.193 0.000 1.009 685 H CA 0.119 56.121 56.048 -0.077 0.000 1.303 685 H CB 0.648 30.359 29.762 -0.085 0.000 1.453 685 H HN -0.019 nan 8.280 nan 0.000 0.526 686 H N 1.058 120.256 119.070 0.213 0.000 2.762 686 H HA 0.225 4.784 4.556 0.006 0.000 0.310 686 H C -2.516 172.851 175.328 0.064 0.000 1.004 686 H CA -2.557 53.565 56.048 0.123 0.000 1.267 686 H CB 1.196 31.028 29.762 0.116 0.000 1.437 686 H HN 0.162 nan 8.280 nan 0.000 0.498 687 P HA -0.062 nan 4.420 nan 0.000 0.263 687 P C 1.220 178.481 177.300 -0.065 0.000 1.175 687 P CA 0.183 63.310 63.100 0.046 0.000 0.761 687 P CB 1.342 33.061 31.700 0.032 0.000 0.794 688 K N 2.482 122.806 120.400 -0.127 0.000 2.074 688 K HA -0.237 4.086 4.320 0.004 0.000 0.209 688 K C 1.104 177.570 176.600 -0.223 0.000 1.048 688 K CA 1.796 57.898 56.287 -0.308 0.000 0.926 688 K CB -0.199 32.172 32.500 -0.214 0.000 0.713 688 K HN 0.381 nan 8.250 nan 0.000 0.444 689 D N 0.182 120.512 120.400 -0.116 0.000 2.182 689 D HA -0.124 4.519 4.640 0.004 0.000 0.201 689 D C 1.446 177.696 176.300 -0.084 0.000 0.986 689 D CA 1.050 55.000 54.000 -0.083 0.000 0.847 689 D CB -0.217 40.559 40.800 -0.039 0.000 0.942 689 D HN 0.348 nan 8.370 nan 0.000 0.467 690 N N -0.298 118.358 118.700 -0.075 0.000 2.142 690 N HA -0.065 4.678 4.740 0.004 0.000 0.186 690 N C 1.865 177.308 175.510 -0.111 0.000 1.023 690 N CA 0.408 53.423 53.050 -0.059 0.000 0.852 690 N CB 0.029 38.513 38.487 -0.004 0.000 0.998 690 N HN 0.144 nan 8.380 nan 0.000 0.424 691 L N 1.085 122.183 121.223 -0.209 0.000 2.046 691 L HA -0.137 4.205 4.340 0.004 0.000 0.208 691 L C 2.216 178.875 176.870 -0.351 0.000 1.077 691 L CA 0.903 55.529 54.840 -0.356 0.000 0.747 691 L CB -0.438 41.269 42.059 -0.587 0.000 0.896 691 L HN 0.203 nan 8.230 nan 0.000 0.432 692 I N -0.028 120.383 120.570 -0.266 0.000 2.163 692 I HA -0.322 3.851 4.170 0.004 0.000 0.243 692 I C 2.567 178.618 176.117 -0.110 0.000 1.085 692 I CA 1.494 62.685 61.300 -0.183 0.000 1.347 692 I CB -0.323 37.602 38.000 -0.125 0.000 1.044 692 I HN 0.222 nan 8.210 nan 0.000 0.408 693 K N 0.659 121.013 120.400 -0.077 0.000 2.103 693 K HA -0.168 4.155 4.320 0.004 0.000 0.207 693 K C 2.068 178.657 176.600 -0.018 0.000 1.048 693 K CA 1.343 57.611 56.287 -0.032 0.000 0.930 693 K CB -0.189 32.299 32.500 -0.020 0.000 0.716 693 K HN 0.314 nan 8.250 nan 0.000 0.444 694 L N 0.208 121.419 121.223 -0.020 0.000 2.072 694 L HA -0.143 4.199 4.340 0.004 0.000 0.205 694 L C 2.326 179.269 176.870 0.121 0.000 1.079 694 L CA 0.584 55.459 54.840 0.060 0.000 0.752 694 L CB -0.482 41.671 42.059 0.155 0.000 0.906 694 L HN -0.035 nan 8.230 nan 0.000 0.436 695 V N 0.012 119.917 119.914 -0.015 0.000 2.252 695 V HA -0.350 3.773 4.120 0.004 0.000 0.249 695 V C 2.611 178.724 176.094 0.032 0.000 1.056 695 V CA 2.630 64.841 62.300 -0.147 0.000 1.022 695 V CB -0.918 30.688 31.823 -0.361 0.000 0.641 695 V HN 0.505 nan 8.190 nan 0.000 0.445 696 T N 0.323 114.887 114.554 0.017 0.000 2.708 696 T HA -0.163 4.190 4.350 0.004 0.000 0.266 696 T C 2.018 176.758 174.700 0.066 0.000 1.037 696 T CA 1.619 63.746 62.100 0.046 0.000 1.146 696 T CB -0.520 68.366 68.868 0.029 0.000 0.865 696 T HN 0.581 nan 8.240 nan 0.000 0.435 697 A N 1.288 124.144 122.820 0.059 0.000 1.972 697 A HA 0.159 4.482 4.320 0.004 0.000 0.219 697 A C 2.439 180.059 177.584 0.060 0.000 1.169 697 A CA 1.559 53.630 52.037 0.056 0.000 0.635 697 A CB -1.038 17.980 19.000 0.030 0.000 0.810 697 A HN 0.527 nan 8.150 nan 0.000 0.446 698 G N -2.067 106.799 108.800 0.111 0.000 2.920 698 G HA2 0.361 4.323 3.960 0.004 0.000 0.208 698 G HA3 0.361 4.323 3.960 0.004 0.000 0.208 698 G C 1.146 176.137 174.900 0.151 0.000 1.159 698 G CA 0.495 45.662 45.100 0.111 0.000 0.784 698 G HN 1.602 nan 8.290 nan 0.000 0.535 699 G N -1.203 107.684 108.800 0.144 0.000 2.159 699 G HA2 -0.059 3.903 3.960 0.004 0.000 0.256 699 G HA3 -0.059 3.903 3.960 0.004 0.000 0.256 699 G C 0.797 175.801 174.900 0.172 0.000 0.977 699 G CA 0.368 45.545 45.100 0.129 0.000 0.652 699 G HN 1.029 nan 8.290 nan 0.000 0.531 700 G N -1.152 107.807 108.800 0.265 0.000 2.588 700 G HA2 0.583 4.545 3.960 0.004 0.000 0.281 700 G HA3 0.583 4.545 3.960 0.004 0.000 0.281 700 G C -0.191 174.788 174.900 0.132 0.000 1.236 700 G CA -0.225 45.052 45.100 0.296 0.000 0.969 700 G HN 0.475 nan 8.290 nan 0.000 0.504 701 Q N -0.939 118.907 119.800 0.077 0.000 2.365 701 Q HA 0.383 4.726 4.340 0.004 0.000 0.269 701 Q C -0.680 175.442 176.000 0.204 0.000 1.061 701 Q CA -0.799 55.029 55.803 0.041 0.000 0.816 701 Q CB 2.606 31.249 28.738 -0.159 0.000 1.325 701 Q HN 0.277 nan 8.270 nan 0.000 0.446 702 I N 3.378 124.054 120.570 0.176 0.000 2.342 702 I HA 0.231 4.404 4.170 0.004 0.000 0.291 702 I C -0.266 175.989 176.117 0.230 0.000 1.010 702 I CA -0.254 61.158 61.300 0.188 0.000 1.308 702 I CB 0.682 38.737 38.000 0.091 0.000 1.400 702 I HN 0.497 nan 8.210 nan 0.000 0.488 703 L N 5.651 127.044 121.223 0.284 0.000 2.292 703 L HA 0.279 4.621 4.340 0.004 0.000 0.284 703 L C 1.364 178.420 176.870 0.309 0.000 1.065 703 L CA -0.157 54.848 54.840 0.275 0.000 0.806 703 L CB 1.312 43.529 42.059 0.264 0.000 1.175 703 L HN 0.586 nan 8.230 nan 0.000 0.431 704 S N 1.440 117.267 115.700 0.212 0.000 2.470 704 S HA 0.137 4.610 4.470 0.004 0.000 0.225 704 S C 0.569 175.303 174.600 0.223 0.000 1.006 704 S CA 0.432 58.754 58.200 0.203 0.000 0.934 704 S CB -0.023 63.249 63.200 0.119 0.000 0.778 704 S HN 0.472 nan 8.310 nan 0.000 0.517 705 R N 1.643 122.190 120.500 0.078 0.000 2.670 705 R HA 0.374 4.716 4.340 0.004 0.000 0.289 705 R C -0.519 175.453 176.300 -0.547 0.000 0.965 705 R CA -0.669 55.350 56.100 -0.135 0.000 0.899 705 R CB 0.973 31.212 30.300 -0.102 0.000 1.173 705 R HN 0.069 nan 8.270 nan 0.000 0.456 706 K N 3.296 123.126 120.400 -0.950 0.000 2.447 706 K HA 0.102 4.425 4.320 0.004 0.000 0.281 706 K C -2.064 174.180 176.600 -0.594 0.000 1.031 706 K CA -1.221 54.322 56.287 -1.241 0.000 1.019 706 K CB 0.311 32.244 32.500 -0.945 0.000 0.918 706 K HN 0.164 nan 8.250 nan 0.000 0.476 707 P HA 0.012 nan 4.420 nan 0.000 0.267 707 P C -1.150 175.982 177.300 -0.280 0.000 1.209 707 P CA 0.348 63.274 63.100 -0.289 0.000 0.763 707 P CB 0.530 32.100 31.700 -0.217 0.000 0.816 708 K N 4.973 125.241 120.400 -0.221 0.000 2.328 708 K HA 0.341 4.664 4.320 0.004 0.000 0.246 708 K C -1.722 174.788 176.600 -0.150 0.000 0.955 708 K CA -1.948 54.227 56.287 -0.187 0.000 0.817 708 K CB 1.404 33.806 32.500 -0.163 0.000 1.208 708 K HN 0.153 nan 8.250 nan 0.000 0.432 709 P HA -0.157 nan 4.420 nan 0.000 0.218 709 P C -0.501 176.742 177.300 -0.096 0.000 1.146 709 P CA 1.474 64.507 63.100 -0.111 0.000 0.813 709 P CB 0.183 31.825 31.700 -0.096 0.000 0.778 710 D N -0.890 119.455 120.400 -0.091 0.000 3.010 710 D HA 0.196 4.838 4.640 0.004 0.000 0.347 710 D C -0.437 175.814 176.300 -0.081 0.000 1.340 710 D CA -0.081 53.873 54.000 -0.077 0.000 0.858 710 D CB 0.137 40.899 40.800 -0.063 0.000 1.111 710 D HN -0.095 nan 8.370 nan 0.000 0.482 711 S N -0.195 115.448 115.700 -0.095 0.000 2.501 711 S HA 0.182 4.655 4.470 0.004 0.000 0.301 711 S C 0.839 175.385 174.600 -0.090 0.000 1.096 711 S CA -0.679 57.462 58.200 -0.099 0.000 1.063 711 S CB 1.257 64.381 63.200 -0.127 0.000 1.042 711 S HN 0.048 nan 8.310 nan 0.000 0.494 712 D N 2.848 123.201 120.400 -0.077 0.000 2.117 712 D HA -0.097 4.546 4.640 0.004 0.000 0.198 712 D C 2.070 178.323 176.300 -0.078 0.000 0.982 712 D CA 1.130 55.089 54.000 -0.067 0.000 0.828 712 D CB -0.086 40.682 40.800 -0.053 0.000 0.967 712 D HN 0.397 nan 8.370 nan 0.000 0.464 713 V N 1.401 121.261 119.914 -0.090 0.000 2.287 713 V HA -0.245 3.878 4.120 0.004 0.000 0.248 713 V C 2.828 178.836 176.094 -0.143 0.000 1.053 713 V CA 2.264 64.499 62.300 -0.108 0.000 1.027 713 V CB -1.144 30.616 31.823 -0.106 0.000 0.646 713 V HN 0.354 nan 8.190 nan 0.000 0.447 714 T N -1.191 113.276 114.554 -0.144 0.000 2.995 714 T HA -0.253 4.100 4.350 0.004 0.000 0.269 714 T C 1.821 176.442 174.700 -0.133 0.000 1.091 714 T CA 1.774 63.778 62.100 -0.159 0.000 1.128 714 T CB -0.184 68.590 68.868 -0.158 0.000 0.891 714 T HN 0.614 nan 8.240 nan 0.000 0.492 715 Q N 1.392 121.127 119.800 -0.107 0.000 2.049 715 Q HA -0.109 4.234 4.340 0.004 0.000 0.198 715 Q C 2.408 178.363 176.000 -0.076 0.000 0.971 715 Q CA 2.113 57.866 55.803 -0.083 0.000 0.833 715 Q CB -0.599 28.098 28.738 -0.069 0.000 0.896 715 Q HN 0.715 nan 8.270 nan 0.000 0.434 716 T N -0.971 113.535 114.554 -0.080 0.000 2.915 716 T HA 0.035 4.388 4.350 0.004 0.000 0.269 716 T C 0.979 175.634 174.700 -0.074 0.000 1.071 716 T CA 0.269 62.330 62.100 -0.065 0.000 1.132 716 T CB -0.392 68.442 68.868 -0.056 0.000 0.878 716 T HN 0.226 nan 8.240 nan 0.000 0.479 717 I N 2.745 123.237 120.570 -0.130 0.000 2.587 717 I HA 0.170 4.342 4.170 0.004 0.000 0.284 717 I C 0.477 176.554 176.117 -0.066 0.000 1.134 717 I CA 0.127 61.325 61.300 -0.169 0.000 1.410 717 I CB 0.179 37.945 38.000 -0.390 0.000 1.392 717 I HN 0.195 nan 8.210 nan 0.000 0.545 718 N N 4.309 123.012 118.700 0.005 0.000 2.639 718 N HA 0.109 4.852 4.740 0.004 0.000 0.265 718 N C -0.536 175.040 175.510 0.110 0.000 1.689 718 N CA -0.368 52.715 53.050 0.055 0.000 0.813 718 N CB 0.537 39.043 38.487 0.032 0.000 1.353 718 N HN 0.644 nan 8.380 nan 0.000 0.510 719 T N -2.393 112.262 114.554 0.168 0.000 2.881 719 T HA 0.650 5.003 4.350 0.004 0.000 0.278 719 T C 0.061 174.888 174.700 0.212 0.000 0.982 719 T CA -0.629 61.597 62.100 0.210 0.000 0.989 719 T CB 1.640 70.694 68.868 0.309 0.000 1.058 719 T HN -0.126 nan 8.240 nan 0.000 0.529 720 V N 0.861 120.896 119.914 0.202 0.000 2.495 720 V HA 0.658 4.781 4.120 0.004 0.000 0.298 720 V C 0.269 176.491 176.094 0.214 0.000 1.031 720 V CA -1.169 61.254 62.300 0.206 0.000 0.871 720 V CB 1.341 33.269 31.823 0.175 0.000 0.988 720 V HN 1.239 nan 8.190 nan 0.000 0.432 721 A N 3.557 126.509 122.820 0.220 0.000 2.343 721 A HA 0.372 4.694 4.320 0.004 0.000 0.305 721 A C 0.529 178.229 177.584 0.194 0.000 1.308 721 A CA -0.259 51.920 52.037 0.236 0.000 0.949 721 A CB -0.237 18.920 19.000 0.262 0.000 1.148 721 A HN 0.948 nan 8.150 nan 0.000 0.545 722 Y N 2.700 123.041 120.300 0.067 0.000 2.151 722 Y HA -0.290 4.262 4.550 0.004 0.000 0.284 722 Y C 1.951 177.761 175.900 -0.151 0.000 1.166 722 Y CA 2.600 60.663 58.100 -0.061 0.000 1.163 722 Y CB -0.029 38.346 38.460 -0.141 0.000 0.974 722 Y HN 0.816 nan 8.280 nan 0.000 0.511 723 H N -0.213 118.866 119.070 0.016 0.000 2.547 723 H HA 0.327 4.885 4.556 0.005 0.000 0.266 723 H C 0.667 175.930 175.328 -0.107 0.000 0.988 723 H CA 0.369 56.348 56.048 -0.115 0.000 1.147 723 H CB -0.358 29.316 29.762 -0.146 0.000 1.365 723 H HN 0.288 nan 8.280 nan 0.000 0.589 724 A N 1.558 124.397 122.820 0.032 0.000 2.425 724 A HA 0.174 4.497 4.320 0.004 0.000 0.249 724 A C 0.675 178.242 177.584 -0.028 0.000 1.084 724 A CA -0.386 51.669 52.037 0.030 0.000 0.781 724 A CB 0.289 19.333 19.000 0.074 0.000 1.019 724 A HN 0.327 nan 8.150 nan 0.000 0.490 725 R N 2.281 122.773 120.500 -0.013 0.000 2.523 725 R HA 0.005 4.348 4.340 0.004 0.000 0.281 725 R C -1.675 174.624 176.300 -0.000 0.000 0.969 725 R CA -0.802 55.288 56.100 -0.018 0.000 1.093 725 R CB 0.356 30.658 30.300 0.002 0.000 0.917 725 R HN 0.475 nan 8.270 nan 0.000 0.408 726 P HA -0.147 nan 4.420 nan 0.000 0.221 726 P C -0.256 177.081 177.300 0.061 0.000 1.145 726 P CA 1.314 64.420 63.100 0.010 0.000 0.795 726 P CB 0.215 31.906 31.700 -0.014 0.000 0.775 727 D N -2.467 117.970 120.400 0.061 0.000 2.369 727 D HA 0.023 4.666 4.640 0.004 0.000 0.211 727 D C 0.447 176.817 176.300 0.116 0.000 1.077 727 D CA -0.057 53.996 54.000 0.088 0.000 0.842 727 D CB -0.526 40.311 40.800 0.061 0.000 0.947 727 D HN 0.096 nan 8.370 nan 0.000 0.509 728 S N -0.289 115.468 115.700 0.095 0.000 2.646 728 S HA 0.190 4.663 4.470 0.004 0.000 0.276 728 S C 0.640 175.264 174.600 0.040 0.000 1.222 728 S CA -0.685 57.561 58.200 0.077 0.000 1.014 728 S CB 1.735 64.961 63.200 0.043 0.000 0.991 728 S HN -0.197 nan 8.310 nan 0.000 0.533 729 D N 1.066 121.466 120.400 0.000 0.000 2.218 729 D HA -0.085 4.558 4.640 0.004 0.000 0.204 729 D C 1.779 177.904 176.300 -0.291 0.000 0.976 729 D CA 1.288 55.123 54.000 -0.275 0.000 0.853 729 D CB -0.261 40.536 40.800 -0.006 0.000 0.939 729 D HN 0.713 nan 8.370 nan 0.000 0.481 730 Q N -0.099 119.717 119.800 0.027 0.000 2.437 730 Q HA -0.042 4.300 4.340 0.004 0.000 0.210 730 Q C 1.896 177.930 176.000 0.056 0.000 0.972 730 Q CA 0.373 56.218 55.803 0.071 0.000 0.903 730 Q CB 0.228 28.953 28.738 -0.023 0.000 0.967 730 Q HN 0.083 nan 8.270 nan 0.000 0.486 731 R N -0.040 120.463 120.500 0.006 0.000 2.096 731 R HA -0.141 4.202 4.340 0.004 0.000 0.235 731 R C 1.717 178.142 176.300 0.209 0.000 1.127 731 R CA 1.388 57.566 56.100 0.130 0.000 0.968 731 R CB -0.173 30.259 30.300 0.219 0.000 0.861 731 R HN 0.434 nan 8.270 nan 0.000 0.440 732 F N -3.418 116.617 119.950 0.142 0.000 2.784 732 F HA 0.341 4.871 4.527 0.005 0.000 0.323 732 F C 0.359 176.216 175.800 0.095 0.000 1.085 732 F CA -1.179 56.884 58.000 0.106 0.000 1.196 732 F CB -0.263 38.774 39.000 0.063 0.000 1.053 732 F HN -0.309 nan 8.300 nan 0.000 0.578 733 C N 2.974 122.174 119.300 -0.168 0.000 2.176 733 C HA 0.474 4.937 4.460 0.004 0.000 0.329 733 C C 1.464 176.526 174.990 0.120 0.000 1.113 733 C CA 0.083 59.052 59.018 -0.082 0.000 1.562 733 C CB -1.065 26.474 27.740 -0.334 0.000 2.040 733 C HN 0.609 nan 8.230 nan 0.000 0.460 734 T N -0.956 113.648 114.554 0.083 0.000 3.084 734 T HA 0.182 4.534 4.350 0.004 0.000 0.270 734 T C 0.141 174.904 174.700 0.105 0.000 1.008 734 T CA -0.039 62.165 62.100 0.173 0.000 0.900 734 T CB 0.003 69.043 68.868 0.287 0.000 1.084 734 T HN 0.696 nan 8.240 nan 0.000 0.538 735 Q N 0.864 120.619 119.800 -0.075 0.000 2.256 735 Q HA 0.554 4.897 4.340 0.004 0.000 0.257 735 Q C -1.674 174.187 176.000 -0.232 0.000 0.936 735 Q CA -0.738 55.022 55.803 -0.072 0.000 0.903 735 Q CB 1.436 30.118 28.738 -0.093 0.000 1.263 735 Q HN 0.474 nan 8.270 nan 0.000 0.440 736 Y N 1.406 121.687 120.300 -0.032 0.000 2.346 736 Y HA 0.404 4.957 4.550 0.004 0.000 0.332 736 Y C -0.435 175.563 175.900 0.163 0.000 0.985 736 Y CA -0.692 57.440 58.100 0.053 0.000 1.112 736 Y CB 1.219 39.643 38.460 -0.059 0.000 1.170 736 Y HN 0.487 nan 8.280 nan 0.000 0.447 737 I N 5.291 126.059 120.570 0.330 0.000 2.337 737 I HA 0.203 4.376 4.170 0.004 0.000 0.291 737 I C -0.574 175.849 176.117 0.510 0.000 1.046 737 I CA -0.279 61.264 61.300 0.404 0.000 1.324 737 I CB 0.402 38.562 38.000 0.268 0.000 1.409 737 I HN 0.395 nan 8.210 nan 0.000 0.494 738 I N 8.106 128.971 120.570 0.493 0.000 2.315 738 I HA 0.220 4.392 4.170 0.004 0.000 0.291 738 I C -0.217 176.250 176.117 0.584 0.000 1.006 738 I CA -0.554 61.013 61.300 0.444 0.000 1.265 738 I CB 0.565 38.731 38.000 0.277 0.000 1.387 738 I HN 0.430 nan 8.210 nan 0.000 0.475 739 Y N 2.852 123.392 120.300 0.399 0.000 2.549 739 Y HA 0.640 5.192 4.550 0.003 0.000 0.339 739 Y C 0.110 176.031 175.900 0.035 0.000 1.053 739 Y CA -1.585 56.590 58.100 0.127 0.000 1.105 739 Y CB 0.678 39.203 38.460 0.107 0.000 1.258 739 Y HN 0.605 nan 8.280 nan 0.000 0.478 740 E N 1.686 121.737 120.200 -0.247 0.000 2.257 740 E HA 0.038 4.391 4.350 0.004 0.000 0.278 740 E C -1.194 175.449 176.600 0.070 0.000 1.049 740 E CA -0.432 55.881 56.400 -0.145 0.000 0.876 740 E CB 0.384 29.852 29.700 -0.387 0.000 1.035 740 E HN 0.660 nan 8.360 nan 0.000 0.419 741 D N 4.261 124.724 120.400 0.105 0.000 2.348 741 D HA 0.201 4.843 4.640 0.004 0.000 0.253 741 D C -0.988 175.435 176.300 0.205 0.000 1.161 741 D CA 0.081 54.171 54.000 0.151 0.000 0.876 741 D CB 0.616 41.496 40.800 0.133 0.000 1.160 741 D HN 0.389 nan 8.370 nan 0.000 0.459 742 L N 4.408 125.747 121.223 0.193 0.000 2.457 742 L HA 0.228 4.571 4.340 0.004 0.000 0.259 742 L C -0.574 176.356 176.870 0.100 0.000 1.377 742 L CA -0.373 54.551 54.840 0.140 0.000 0.887 742 L CB 0.442 42.579 42.059 0.131 0.000 1.085 742 L HN 0.477 nan 8.230 nan 0.000 0.509 743 C N 1.118 120.450 119.300 0.054 0.000 2.589 743 C HA 0.275 4.737 4.460 0.004 0.000 0.307 743 C C 1.368 176.348 174.990 -0.016 0.000 1.328 743 C CA -0.215 58.800 59.018 -0.004 0.000 1.742 743 C CB -2.110 25.582 27.740 -0.081 0.000 2.037 743 C HN 0.990 nan 8.230 nan 0.000 0.592 744 N N -0.496 118.194 118.700 -0.017 0.000 2.754 744 N HA -0.240 4.502 4.740 0.004 0.000 0.248 744 N C -0.626 174.820 175.510 -0.107 0.000 1.093 744 N CA 0.272 53.307 53.050 -0.025 0.000 0.699 744 N CB -0.850 37.670 38.487 0.055 0.000 1.016 744 N HN 0.748 nan 8.380 nan 0.000 0.552 745 Y N 1.228 121.280 120.300 -0.414 0.000 2.341 745 Y HA 0.428 4.980 4.550 0.003 0.000 0.337 745 Y C -0.566 174.890 175.900 -0.740 0.000 1.014 745 Y CA -0.655 57.166 58.100 -0.465 0.000 1.111 745 Y CB 0.697 38.878 38.460 -0.465 0.000 1.194 745 Y HN 0.088 nan 8.280 nan 0.000 0.462 746 H N 7.041 125.564 119.070 -0.912 0.000 3.078 746 H HA 0.269 4.826 4.556 0.003 0.000 0.319 746 H C -2.514 172.330 175.328 -0.808 0.000 0.995 746 H CA -1.777 53.852 56.048 -0.699 0.000 1.417 746 H CB 1.318 30.916 29.762 -0.273 0.000 1.598 746 H HN 0.589 nan 8.280 nan 0.000 0.515 747 P HA -0.016 nan 4.420 nan 0.000 0.267 747 P C 1.180 178.414 177.300 -0.109 0.000 1.200 747 P CA -0.035 62.878 63.100 -0.311 0.000 0.772 747 P CB 1.857 33.504 31.700 -0.088 0.000 0.855 748 E N 1.759 121.934 120.200 -0.041 0.000 2.058 748 E HA -0.168 4.185 4.350 0.004 0.000 0.194 748 E C 0.301 176.896 176.600 -0.009 0.000 0.997 748 E CA 1.259 57.649 56.400 -0.018 0.000 0.801 748 E CB 0.276 29.974 29.700 -0.003 0.000 0.746 748 E HN 0.399 nan 8.360 nan 0.000 0.450 749 R N -0.646 119.853 120.500 -0.002 0.000 2.807 749 R HA 0.209 4.551 4.340 0.004 0.000 0.276 749 R C 0.577 176.896 176.300 0.032 0.000 0.979 749 R CA -0.355 55.747 56.100 0.003 0.000 0.928 749 R CB 1.976 32.260 30.300 -0.026 0.000 1.191 749 R HN -0.044 nan 8.270 nan 0.000 0.471 750 V N 1.795 121.747 119.914 0.064 0.000 2.759 750 V HA 0.011 4.133 4.120 0.004 0.000 0.256 750 V C 0.362 176.513 176.094 0.096 0.000 1.080 750 V CA 1.585 63.973 62.300 0.146 0.000 1.101 750 V CB -0.388 31.569 31.823 0.223 0.000 0.698 750 V HN 0.552 nan 8.190 nan 0.000 0.477 751 R N 0.126 120.566 120.500 -0.101 0.000 2.566 751 R HA 0.462 4.805 4.340 0.004 0.000 0.271 751 R C -1.572 174.553 176.300 -0.291 0.000 1.071 751 R CA -0.591 55.288 56.100 -0.369 0.000 0.915 751 R CB 1.595 31.338 30.300 -0.928 0.000 1.228 751 R HN 0.216 nan 8.270 nan 0.000 0.449 752 Q N 2.437 122.062 119.800 -0.292 0.000 2.303 752 Q HA 0.474 4.817 4.340 0.004 0.000 0.267 752 Q C 0.140 175.987 176.000 -0.256 0.000 1.011 752 Q CA 0.728 56.398 55.803 -0.222 0.000 0.740 752 Q CB 1.853 30.500 28.738 -0.151 0.000 1.250 752 Q HN 0.925 nan 8.270 nan 0.000 0.458 753 G N 3.752 112.412 108.800 -0.234 0.000 2.583 753 G HA2 -0.375 3.588 3.960 0.004 0.000 0.292 753 G HA3 -0.375 3.588 3.960 0.004 0.000 0.292 753 G C 0.353 175.072 174.900 -0.303 0.000 1.203 753 G CA 0.386 45.358 45.100 -0.213 0.000 0.987 753 G HN 0.619 nan 8.290 nan 0.000 0.554 754 K N 0.040 120.286 120.400 -0.256 0.000 2.444 754 K HA 0.367 4.689 4.320 0.004 0.000 0.193 754 K C 0.692 177.047 176.600 -0.409 0.000 1.024 754 K CA 0.693 56.812 56.287 -0.279 0.000 1.077 754 K CB 0.614 33.030 32.500 -0.140 0.000 0.833 754 K HN 0.664 nan 8.250 nan 0.000 0.517 755 V N 0.209 119.857 119.914 -0.443 0.000 2.417 755 V HA 0.378 4.500 4.120 0.004 0.000 0.291 755 V C -1.457 174.364 176.094 -0.456 0.000 1.024 755 V CA -0.930 61.138 62.300 -0.388 0.000 0.861 755 V CB 0.536 32.225 31.823 -0.224 0.000 0.985 755 V HN 0.131 nan 8.190 nan 0.000 0.436 756 W N 4.341 125.429 121.300 -0.353 0.000 2.375 756 W HA 0.620 5.282 4.660 0.004 0.000 0.336 756 W C 0.227 176.707 176.519 -0.064 0.000 1.160 756 W CA -0.602 56.584 57.345 -0.265 0.000 1.266 756 W CB 1.117 30.299 29.460 -0.462 0.000 1.195 756 W HN 0.381 nan 8.180 nan 0.000 0.599 757 K N 2.109 122.687 120.400 0.296 0.000 2.293 757 K HA 0.701 5.024 4.320 0.004 0.000 0.267 757 K C -0.592 176.283 176.600 0.459 0.000 1.010 757 K CA -0.551 55.994 56.287 0.430 0.000 0.875 757 K CB 1.219 33.984 32.500 0.440 0.000 1.106 757 K HN 0.493 nan 8.250 nan 0.000 0.450 758 A N 4.591 127.625 122.820 0.357 0.000 2.414 758 A HA 0.643 4.965 4.320 0.004 0.000 0.306 758 A C -2.683 174.737 177.584 -0.273 0.000 1.054 758 A CA -1.832 50.212 52.037 0.011 0.000 0.724 758 A CB 1.042 19.838 19.000 -0.339 0.000 1.267 758 A HN 0.405 nan 8.150 nan 0.000 0.418 759 P HA 0.133 nan 4.420 nan 0.000 0.274 759 P C 0.898 178.198 177.300 0.000 0.000 1.237 759 P CA 0.024 62.759 63.100 -0.609 0.000 0.793 759 P CB 1.203 32.732 31.700 -0.285 0.000 0.977 760 S N 0.548 116.292 115.700 0.073 0.000 2.419 760 S HA -0.157 4.316 4.470 0.004 0.000 0.233 760 S C 1.868 176.610 174.600 0.236 0.000 1.016 760 S CA 1.470 59.810 58.200 0.234 0.000 0.974 760 S CB -1.549 61.844 63.200 0.320 0.000 0.786 760 S HN 0.596 nan 8.310 nan 0.000 0.492 761 S N 0.735 116.556 115.700 0.201 0.000 2.383 761 S HA -0.188 4.284 4.470 0.004 0.000 0.229 761 S C 1.470 176.167 174.600 0.161 0.000 1.030 761 S CA 0.942 59.245 58.200 0.171 0.000 1.002 761 S CB -1.298 61.993 63.200 0.151 0.000 0.829 761 S HN 0.851 nan 8.310 nan 0.000 0.467 762 W N 1.803 123.125 121.300 0.038 0.000 2.335 762 W HA -0.097 4.564 4.660 0.003 0.000 0.311 762 W C 1.911 178.445 176.519 0.024 0.000 1.213 762 W CA 1.201 58.562 57.345 0.026 0.000 1.274 762 W CB -0.728 28.751 29.460 0.032 0.000 1.148 762 W HN 0.269 nan 8.180 nan 0.000 0.498 763 F N 1.071 120.932 119.950 -0.149 0.000 2.102 763 F HA -0.229 4.300 4.527 0.004 0.000 0.298 763 F C 2.091 177.644 175.800 -0.411 0.000 1.105 763 F CA 2.174 59.873 58.000 -0.501 0.000 1.239 763 F CB -0.671 38.191 39.000 -0.231 0.000 0.991 763 F HN -0.187 nan 8.300 nan 0.000 0.474 764 I N 0.595 121.037 120.570 -0.213 0.000 2.226 764 I HA -0.270 3.903 4.170 0.004 0.000 0.245 764 I C 2.013 177.943 176.117 -0.312 0.000 1.100 764 I CA 1.439 62.569 61.300 -0.283 0.000 1.374 764 I CB -1.508 36.399 38.000 -0.154 0.000 1.057 764 I HN 0.160 nan 8.210 nan 0.000 0.413 765 D N 0.407 120.654 120.400 -0.256 0.000 2.178 765 D HA -0.141 4.502 4.640 0.004 0.000 0.201 765 D C 2.387 178.474 176.300 -0.354 0.000 0.980 765 D CA 0.960 54.819 54.000 -0.234 0.000 0.842 765 D CB -0.218 40.493 40.800 -0.147 0.000 0.948 765 D HN 0.307 nan 8.370 nan 0.000 0.472 766 C N 0.179 119.136 119.300 -0.572 0.000 2.413 766 C HA -0.113 4.350 4.460 0.004 0.000 0.277 766 C C 2.939 177.604 174.990 -0.541 0.000 1.228 766 C CA 0.358 58.998 59.018 -0.629 0.000 1.731 766 C CB -0.869 26.363 27.740 -0.847 0.000 2.042 766 C HN 0.176 nan 8.230 nan 0.000 0.468 767 V N 0.946 120.522 119.914 -0.563 0.000 2.287 767 V HA -0.296 3.826 4.120 0.004 0.000 0.248 767 V C 2.499 178.433 176.094 -0.267 0.000 1.053 767 V CA 1.934 63.969 62.300 -0.442 0.000 1.027 767 V CB -0.623 30.933 31.823 -0.445 0.000 0.646 767 V HN 0.493 nan 8.190 nan 0.000 0.447 768 M N -0.374 119.083 119.600 -0.239 0.000 2.213 768 M HA -0.099 4.383 4.480 0.004 0.000 0.263 768 M C 2.187 178.417 176.300 -0.117 0.000 1.062 768 M CA 1.563 56.772 55.300 -0.152 0.000 1.105 768 M CB -1.110 31.416 32.600 -0.125 0.000 1.385 768 M HN 0.348 nan 8.290 nan 0.000 0.417 769 S N -0.918 114.697 115.700 -0.143 0.000 2.524 769 S HA 0.077 4.550 4.470 0.004 0.000 0.216 769 S C 0.400 174.974 174.600 -0.045 0.000 0.987 769 S CA -0.395 57.745 58.200 -0.100 0.000 0.909 769 S CB -0.293 62.831 63.200 -0.127 0.000 0.781 769 S HN 0.484 nan 8.310 nan 0.000 0.521 770 F N 2.588 122.367 119.950 -0.285 0.000 2.866 770 F HA -0.253 4.277 4.527 0.004 0.000 0.254 770 F C -0.336 175.274 175.800 -0.317 0.000 1.009 770 F CA 0.520 58.315 58.000 -0.343 0.000 0.907 770 F CB -1.175 37.651 39.000 -0.290 0.000 0.859 770 F HN 0.196 nan 8.300 nan 0.000 0.842 771 E N 1.367 121.275 120.200 -0.486 0.000 2.331 771 E HA 0.389 4.742 4.350 0.004 0.000 0.275 771 E C -1.270 175.085 176.600 -0.408 0.000 0.895 771 E CA -1.440 54.730 56.400 -0.383 0.000 0.753 771 E CB 1.907 31.492 29.700 -0.193 0.000 1.216 771 E HN 0.063 nan 8.360 nan 0.000 0.434 772 L N 3.819 124.876 121.223 -0.277 0.000 2.401 772 L HA 0.235 4.577 4.340 0.004 0.000 0.283 772 L C -0.869 176.004 176.870 0.005 0.000 1.151 772 L CA 0.183 54.960 54.840 -0.104 0.000 0.942 772 L CB -0.425 41.655 42.059 0.034 0.000 1.283 772 L HN 0.441 nan 8.230 nan 0.000 0.442 773 L N 6.598 127.821 121.223 -0.000 0.000 2.426 773 L HA 0.286 4.629 4.340 0.004 0.000 0.271 773 L C -1.794 175.266 176.870 0.316 0.000 1.169 773 L CA -1.756 53.155 54.840 0.118 0.000 0.836 773 L CB 0.171 42.253 42.059 0.038 0.000 1.112 773 L HN 0.437 nan 8.230 nan 0.000 0.465 774 P HA 0.078 nan 4.420 nan 0.000 0.272 774 P C 0.158 177.470 177.300 0.020 0.000 1.223 774 P CA -0.111 63.010 63.100 0.035 0.000 0.784 774 P CB 0.629 32.341 31.700 0.021 0.000 0.923 775 L N 0.121 121.223 121.223 -0.202 0.000 2.693 775 L HA 0.125 4.468 4.340 0.004 0.000 0.235 775 L C 0.247 177.110 176.870 -0.012 0.000 1.127 775 L CA -0.068 54.663 54.840 -0.182 0.000 0.914 775 L CB -0.919 40.907 42.059 -0.388 0.000 1.193 775 L HN 0.469 nan 8.230 nan 0.000 0.502 776 D N 0.000 120.403 120.400 0.005 0.000 6.856 776 D HA 0.000 4.643 4.640 0.004 0.000 0.175 776 D CA 0.000 54.044 54.000 0.074 0.000 0.868 776 D CB 0.000 40.834 40.800 0.057 0.000 0.688 776 D HN 0.000 nan 8.370 nan 0.000 0.683