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 2nte_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 SFELLPLDS 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 0.000 177.308 177.300 0.013 0.000 1.155 569 P CA 0.000 63.107 63.100 0.011 0.000 0.800 569 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 570 L N 1.261 122.486 121.223 0.004 0.000 2.331 570 L HA 0.616 4.958 4.340 0.004 0.000 0.278 570 L C -0.271 176.550 176.870 -0.083 0.000 1.106 570 L CA -0.813 54.023 54.840 -0.006 0.000 0.824 570 L CB 1.165 43.172 42.059 -0.086 0.000 1.142 570 L HN 0.147 nan 8.230 nan 0.000 0.443 571 V N 4.924 124.787 119.914 -0.086 0.000 2.447 571 V HA 0.317 4.439 4.120 0.004 0.000 0.292 571 V C -0.184 175.827 176.094 -0.138 0.000 1.021 571 V CA -0.519 61.633 62.300 -0.247 0.000 0.850 571 V CB 1.884 33.439 31.823 -0.447 0.000 1.005 571 V HN 0.400 nan 8.190 nan 0.000 0.426 572 L N 5.391 126.546 121.223 -0.114 0.000 2.343 572 L HA 0.656 4.999 4.340 0.004 0.000 0.275 572 L C -0.270 176.630 176.870 0.049 0.000 1.056 572 L CA -0.098 54.752 54.840 0.017 0.000 0.804 572 L CB 1.442 43.526 42.059 0.041 0.000 1.203 572 L HN 0.608 nan 8.230 nan 0.000 0.440 573 I N -0.090 120.555 120.570 0.124 0.000 2.913 573 I HA 0.693 4.866 4.170 0.004 0.000 0.302 573 I C -0.373 175.850 176.117 0.176 0.000 1.246 573 I CA -0.446 60.948 61.300 0.157 0.000 1.010 573 I CB 2.268 40.379 38.000 0.186 0.000 1.259 573 I HN 0.601 nan 8.210 nan 0.000 0.434 574 G N 2.775 111.673 108.800 0.163 0.000 2.371 574 G HA2 0.529 4.491 3.960 0.004 0.000 0.326 574 G HA3 0.529 4.491 3.960 0.004 0.000 0.326 574 G C -1.342 173.634 174.900 0.128 0.000 1.127 574 G CA -0.352 44.840 45.100 0.154 0.000 0.885 574 G HN 0.472 nan 8.290 nan 0.000 0.477 575 S N 0.470 116.238 115.700 0.114 0.000 2.659 575 S HA 0.551 5.024 4.470 0.004 0.000 0.312 575 S C 0.847 175.482 174.600 0.059 0.000 1.114 575 S CA 0.559 58.808 58.200 0.082 0.000 1.063 575 S CB 0.613 63.858 63.200 0.075 0.000 0.996 575 S HN 2.205 nan 8.310 nan 0.000 0.478 576 G N 3.804 112.627 108.800 0.039 0.000 2.160 576 G HA2 -0.193 3.769 3.960 0.004 0.000 0.251 576 G HA3 -0.193 3.769 3.960 0.004 0.000 0.251 576 G C -0.061 174.835 174.900 -0.007 0.000 1.008 576 G CA 0.366 45.475 45.100 0.016 0.000 0.724 576 G HN 0.691 nan 8.290 nan 0.000 0.514 577 L N 1.156 122.375 121.223 -0.007 0.000 2.395 577 L HA 0.501 4.844 4.340 0.004 0.000 0.269 577 L C 1.549 178.373 176.870 -0.077 0.000 1.133 577 L CA -0.048 54.752 54.840 -0.066 0.000 0.812 577 L CB 1.197 43.239 42.059 -0.029 0.000 1.125 577 L HN 0.463 nan 8.230 nan 0.000 0.452 578 S N 0.777 116.396 115.700 -0.134 0.000 2.634 578 S HA 0.146 4.618 4.470 0.004 0.000 0.261 578 S C 1.128 175.684 174.600 -0.074 0.000 1.271 578 S CA -0.486 57.655 58.200 -0.098 0.000 0.985 578 S CB 1.369 64.497 63.200 -0.120 0.000 0.968 578 S HN 0.599 nan 8.310 nan 0.000 0.568 579 S N 0.707 116.379 115.700 -0.047 0.000 2.359 579 S HA -0.157 4.316 4.470 0.004 0.000 0.223 579 S C 1.839 176.421 174.600 -0.030 0.000 1.039 579 S CA 1.791 59.975 58.200 -0.027 0.000 1.042 579 S CB -0.777 62.412 63.200 -0.018 0.000 0.915 579 S HN 0.840 nan 8.310 nan 0.000 0.439 580 E N 1.190 121.363 120.200 -0.046 0.000 2.110 580 E HA -0.126 4.226 4.350 0.004 0.000 0.193 580 E C 2.242 178.820 176.600 -0.036 0.000 0.988 580 E CA 1.213 57.593 56.400 -0.034 0.000 0.804 580 E CB -0.185 29.492 29.700 -0.037 0.000 0.745 580 E HN 0.540 nan 8.360 nan 0.000 0.458 581 Q N -0.497 119.217 119.800 -0.144 0.000 2.079 581 Q HA -0.153 4.190 4.340 0.004 0.000 0.200 581 Q C 2.207 178.229 176.000 0.038 0.000 0.974 581 Q CA 1.138 56.788 55.803 -0.256 0.000 0.840 581 Q CB -0.059 28.242 28.738 -0.728 0.000 0.898 581 Q HN 0.272 nan 8.270 nan 0.000 0.430 582 Q N 0.858 120.663 119.800 0.009 0.000 2.135 582 Q HA -0.166 4.176 4.340 0.004 0.000 0.204 582 Q C 1.855 177.898 176.000 0.071 0.000 0.981 582 Q CA 1.298 57.138 55.803 0.061 0.000 0.856 582 Q CB -0.069 28.690 28.738 0.035 0.000 0.902 582 Q HN 0.398 nan 8.270 nan 0.000 0.425 583 K N -0.057 120.373 120.400 0.051 0.000 2.097 583 K HA -0.025 4.297 4.320 0.004 0.000 0.205 583 K C 2.214 178.848 176.600 0.057 0.000 1.050 583 K CA 0.991 57.304 56.287 0.043 0.000 0.938 583 K CB -0.123 32.393 32.500 0.026 0.000 0.718 583 K HN 0.206 nan 8.250 nan 0.000 0.442 584 M N 0.563 120.224 119.600 0.102 0.000 2.132 584 M HA -0.137 4.346 4.480 0.004 0.000 0.263 584 M C 2.241 178.582 176.300 0.069 0.000 1.065 584 M CA 1.104 56.467 55.300 0.105 0.000 1.122 584 M CB -0.305 32.438 32.600 0.238 0.000 1.365 584 M HN 0.054 nan 8.290 nan 0.000 0.411 585 L N 0.030 121.340 121.223 0.145 0.000 2.127 585 L HA -0.146 4.196 4.340 0.004 0.000 0.211 585 L C 2.351 179.243 176.870 0.037 0.000 1.089 585 L CA 1.756 56.652 54.840 0.092 0.000 0.757 585 L CB -0.501 41.664 42.059 0.177 0.000 0.899 585 L HN 0.165 nan 8.230 nan 0.000 0.434 586 S N -0.878 114.847 115.700 0.041 0.000 2.383 586 S HA -0.116 4.357 4.470 0.004 0.000 0.227 586 S C 1.807 176.402 174.600 -0.008 0.000 1.026 586 S CA 0.867 59.080 58.200 0.022 0.000 0.981 586 S CB -0.242 62.975 63.200 0.029 0.000 0.818 586 S HN 0.446 nan 8.310 nan 0.000 0.472 587 E N 1.203 121.393 120.200 -0.016 0.000 2.051 587 E HA -0.065 4.287 4.350 0.004 0.000 0.192 587 E C 2.103 178.658 176.600 -0.075 0.000 0.991 587 E CA 0.629 57.005 56.400 -0.040 0.000 0.799 587 E CB -0.536 29.140 29.700 -0.039 0.000 0.748 587 E HN 0.323 nan 8.360 nan 0.000 0.449 588 L N 0.958 122.118 121.223 -0.105 0.000 2.012 588 L HA -0.126 4.217 4.340 0.004 0.000 0.210 588 L C 2.211 178.997 176.870 -0.139 0.000 1.073 588 L CA 2.164 56.899 54.840 -0.174 0.000 0.748 588 L CB -0.894 41.001 42.059 -0.272 0.000 0.891 588 L HN 0.067 nan 8.230 nan 0.000 0.431 589 A N -0.845 121.923 122.820 -0.086 0.000 1.948 589 A HA -0.221 4.102 4.320 0.004 0.000 0.220 589 A C 2.300 179.846 177.584 -0.063 0.000 1.177 589 A CA 2.667 54.665 52.037 -0.065 0.000 0.636 589 A CB -1.363 17.619 19.000 -0.029 0.000 0.815 589 A HN 0.545 nan 8.150 nan 0.000 0.449 590 V N -2.509 117.373 119.914 -0.055 0.000 2.591 590 V HA -0.087 4.036 4.120 0.004 0.000 0.249 590 V C 2.184 178.244 176.094 -0.056 0.000 1.053 590 V CA 1.602 63.875 62.300 -0.045 0.000 1.068 590 V CB -0.812 30.991 31.823 -0.033 0.000 0.689 590 V HN 0.430 nan 8.190 nan 0.000 0.462 591 I N 0.392 120.917 120.570 -0.076 0.000 2.286 591 I HA -0.177 3.996 4.170 0.004 0.000 0.248 591 I C 2.282 178.348 176.117 -0.085 0.000 1.115 591 I CA 1.784 63.034 61.300 -0.085 0.000 1.392 591 I CB -0.219 37.714 38.000 -0.113 0.000 1.065 591 I HN 0.268 nan 8.210 nan 0.000 0.418 592 L N 0.413 121.577 121.223 -0.097 0.000 2.599 592 L HA 0.045 4.387 4.340 0.004 0.000 0.230 592 L C 0.457 177.291 176.870 -0.061 0.000 1.141 592 L CA 0.201 54.988 54.840 -0.088 0.000 0.877 592 L CB -0.398 41.594 42.059 -0.110 0.000 1.009 592 L HN 0.218 nan 8.230 nan 0.000 0.447 593 K N -0.547 119.822 120.400 -0.053 0.000 3.125 593 K HA -0.168 4.155 4.320 0.004 0.000 0.268 593 K C -0.023 176.554 176.600 -0.039 0.000 1.078 593 K CA 0.442 56.706 56.287 -0.038 0.000 0.775 593 K CB -1.845 30.637 32.500 -0.030 0.000 1.253 593 K HN 0.375 nan 8.250 nan 0.000 0.486 594 A N 0.844 123.634 122.820 -0.050 0.000 2.430 594 A HA 0.633 4.955 4.320 0.004 0.000 0.300 594 A C -0.493 177.055 177.584 -0.060 0.000 1.124 594 A CA -0.912 51.088 52.037 -0.062 0.000 0.766 594 A CB 1.081 20.031 19.000 -0.083 0.000 1.328 594 A HN 0.174 nan 8.150 nan 0.000 0.424 595 K N 1.000 121.344 120.400 -0.094 0.000 2.185 595 K HA 0.362 4.684 4.320 0.004 0.000 0.271 595 K C -0.531 176.010 176.600 -0.099 0.000 1.013 595 K CA -0.491 55.741 56.287 -0.092 0.000 0.943 595 K CB 0.943 33.310 32.500 -0.221 0.000 0.998 595 K HN 0.485 nan 8.250 nan 0.000 0.468 596 K N 3.327 123.740 120.400 0.022 0.000 2.450 596 K HA 0.206 4.529 4.320 0.004 0.000 0.257 596 K C -1.479 175.278 176.600 0.261 0.000 0.953 596 K CA -0.510 55.822 56.287 0.075 0.000 0.844 596 K CB 0.718 33.260 32.500 0.071 0.000 1.103 596 K HN 0.405 nan 8.250 nan 0.000 0.429 597 Y N 0.854 121.163 120.300 0.015 0.000 2.453 597 Y HA 0.168 4.721 4.550 0.004 0.000 0.326 597 Y C 1.776 177.694 175.900 0.030 0.000 1.186 597 Y CA -0.841 57.265 58.100 0.009 0.000 1.200 597 Y CB 1.908 40.357 38.460 -0.020 0.000 1.247 597 Y HN 0.677 nan 8.280 nan 0.000 0.482 598 T N -2.994 111.651 114.554 0.151 0.000 3.014 598 T HA 0.227 4.579 4.350 0.004 0.000 0.250 598 T C 0.001 174.759 174.700 0.097 0.000 1.060 598 T CA 0.115 62.277 62.100 0.102 0.000 1.040 598 T CB 0.257 69.158 68.868 0.055 0.000 0.971 598 T HN 0.351 nan 8.240 nan 0.000 0.497 599 E N 0.899 121.144 120.200 0.075 0.000 2.212 599 E HA 0.429 4.782 4.350 0.004 0.000 0.268 599 E C -1.508 175.193 176.600 0.168 0.000 0.902 599 E CA -1.176 55.281 56.400 0.096 0.000 0.779 599 E CB 1.817 31.528 29.700 0.018 0.000 1.172 599 E HN 0.324 nan 8.360 nan 0.000 0.409 600 F N 1.712 121.714 119.950 0.086 0.000 2.543 600 F HA 0.083 4.612 4.527 0.005 0.000 0.375 600 F C 0.156 176.019 175.800 0.106 0.000 1.075 600 F CA 0.526 58.590 58.000 0.107 0.000 1.225 600 F CB 0.512 39.552 39.000 0.067 0.000 1.099 600 F HN 0.314 nan 8.300 nan 0.000 0.561 601 D N 1.676 121.847 120.400 -0.381 0.000 2.374 601 D HA 0.213 4.855 4.640 0.004 0.000 0.239 601 D C 0.543 176.590 176.300 -0.422 0.000 0.991 601 D CA -0.097 53.798 54.000 -0.176 0.000 0.960 601 D CB 1.842 42.656 40.800 0.022 0.000 1.284 601 D HN 0.450 nan 8.370 nan 0.000 0.512 602 S N -1.005 114.657 115.700 -0.062 0.000 2.500 602 S HA -0.180 4.293 4.470 0.004 0.000 0.239 602 S C 1.677 176.221 174.600 -0.093 0.000 0.989 602 S CA 1.365 59.559 58.200 -0.011 0.000 0.951 602 S CB -0.637 62.597 63.200 0.057 0.000 0.759 602 S HN 0.620 nan 8.310 nan 0.000 0.523 603 T N -0.675 113.807 114.554 -0.120 0.000 3.081 603 T HA 0.228 4.581 4.350 0.004 0.000 0.255 603 T C 0.612 175.194 174.700 -0.196 0.000 1.113 603 T CA -0.131 61.902 62.100 -0.111 0.000 1.082 603 T CB -0.704 68.131 68.868 -0.056 0.000 0.939 603 T HN 0.169 nan 8.240 nan 0.000 0.506 604 V N 3.685 123.397 119.914 -0.337 0.000 2.644 604 V HA 0.095 4.218 4.120 0.004 0.000 0.305 604 V C 1.926 177.942 176.094 -0.131 0.000 1.053 604 V CA 1.143 63.244 62.300 -0.331 0.000 1.186 604 V CB 0.572 32.028 31.823 -0.612 0.000 0.895 604 V HN 0.773 nan 8.190 nan 0.000 0.490 605 T N 0.876 115.433 114.554 0.006 0.000 3.018 605 T HA 0.181 4.534 4.350 0.004 0.000 0.246 605 T C 0.339 175.104 174.700 0.109 0.000 1.026 605 T CA 0.130 62.295 62.100 0.109 0.000 1.081 605 T CB 0.136 69.175 68.868 0.285 0.000 0.970 605 T HN 0.669 nan 8.240 nan 0.000 0.475 606 H N 0.160 119.263 119.070 0.054 0.000 2.689 606 H HA 0.716 5.275 4.556 0.004 0.000 0.346 606 H C -1.370 173.995 175.328 0.062 0.000 1.037 606 H CA -0.751 55.325 56.048 0.047 0.000 1.234 606 H CB 2.029 31.743 29.762 -0.080 0.000 1.572 606 H HN 0.047 nan 8.280 nan 0.000 0.524 607 V N 4.158 124.174 119.914 0.170 0.000 2.448 607 V HA 0.394 4.516 4.120 0.004 0.000 0.295 607 V C -0.349 175.828 176.094 0.137 0.000 1.025 607 V CA -0.780 61.621 62.300 0.169 0.000 0.859 607 V CB 1.799 33.719 31.823 0.161 0.000 0.988 607 V HN 0.513 nan 8.190 nan 0.000 0.431 608 V N 5.655 125.673 119.914 0.172 0.000 2.459 608 V HA 0.624 4.747 4.120 0.004 0.000 0.295 608 V C -0.051 176.161 176.094 0.196 0.000 1.029 608 V CA -0.586 61.835 62.300 0.203 0.000 0.874 608 V CB 1.864 33.868 31.823 0.302 0.000 0.985 608 V HN 0.755 nan 8.190 nan 0.000 0.438 609 V N 3.066 123.091 119.914 0.185 0.000 2.881 609 V HA 0.632 4.755 4.120 0.004 0.000 0.316 609 V C -1.784 174.418 176.094 0.179 0.000 1.070 609 V CA -1.912 60.476 62.300 0.145 0.000 0.976 609 V CB 1.894 33.776 31.823 0.100 0.000 1.038 609 V HN 0.601 nan 8.190 nan 0.000 0.446 610 P HA 0.172 nan 4.420 nan 0.000 0.225 610 P C 0.616 177.989 177.300 0.122 0.000 1.156 610 P CA 1.498 64.641 63.100 0.072 0.000 0.787 610 P CB 0.449 32.133 31.700 -0.026 0.000 0.802 611 G N -0.450 108.416 108.800 0.110 0.000 3.107 611 G HA2 0.230 4.193 3.960 0.004 0.000 0.233 611 G HA3 0.230 4.193 3.960 0.004 0.000 0.233 611 G C -0.434 174.525 174.900 0.098 0.000 1.168 611 G CA -0.168 44.992 45.100 0.100 0.000 0.801 611 G HN -0.224 nan 8.290 nan 0.000 0.605 612 D N 0.459 120.902 120.400 0.073 0.000 2.350 612 D HA 0.364 5.006 4.640 0.004 0.000 0.213 612 D C 1.094 177.421 176.300 0.046 0.000 1.031 612 D CA 0.507 54.545 54.000 0.063 0.000 0.861 612 D CB 0.709 41.538 40.800 0.049 0.000 0.926 612 D HN 0.468 nan 8.370 nan 0.000 0.520 613 A N 0.449 123.293 122.820 0.041 0.000 2.325 613 A HA 0.514 4.837 4.320 0.004 0.000 0.333 613 A C 0.158 177.758 177.584 0.027 0.000 1.155 613 A CA -0.560 51.492 52.037 0.026 0.000 0.814 613 A CB 1.244 20.256 19.000 0.020 0.000 1.206 613 A HN -0.075 nan 8.150 nan 0.000 0.482 614 V N 3.099 123.021 119.914 0.012 0.000 2.673 614 V HA 0.018 4.140 4.120 0.004 0.000 0.303 614 V C 0.425 176.522 176.094 0.006 0.000 1.046 614 V CA -0.069 62.234 62.300 0.005 0.000 1.126 614 V CB 0.427 32.239 31.823 -0.018 0.000 0.934 614 V HN 0.871 nan 8.190 nan 0.000 0.487 615 Q N 2.302 122.108 119.800 0.010 0.000 2.314 615 Q HA 0.231 4.573 4.340 0.004 0.000 0.258 615 Q C 0.200 176.201 176.000 0.000 0.000 0.954 615 Q CA -0.089 55.720 55.803 0.011 0.000 0.890 615 Q CB 1.167 29.917 28.738 0.020 0.000 1.210 615 Q HN 0.776 nan 8.270 nan 0.000 0.410 616 S N 2.300 118.003 115.700 0.006 0.000 3.919 616 S HA 0.184 4.656 4.470 0.004 0.000 0.245 616 S C 0.300 174.910 174.600 0.017 0.000 1.344 616 S CA -0.423 57.783 58.200 0.010 0.000 0.896 616 S CB -0.558 62.657 63.200 0.025 0.000 1.557 616 S HN 0.615 nan 8.310 nan 0.000 0.468 617 T N -1.184 113.372 114.554 0.003 0.000 2.896 617 T HA 0.498 4.851 4.350 0.004 0.000 0.297 617 T C 0.701 175.390 174.700 -0.018 0.000 1.108 617 T CA -0.941 61.162 62.100 0.006 0.000 1.004 617 T CB 1.059 69.933 68.868 0.010 0.000 1.159 617 T HN 0.074 nan 8.240 nan 0.000 0.499 618 L N 1.546 122.762 121.223 -0.012 0.000 2.013 618 L HA 0.021 4.364 4.340 0.004 0.000 0.212 618 L C 2.506 179.308 176.870 -0.114 0.000 1.073 618 L CA 1.930 56.742 54.840 -0.046 0.000 0.753 618 L CB -0.991 41.057 42.059 -0.018 0.000 0.890 618 L HN 0.836 nan 8.230 nan 0.000 0.432 619 K N -1.544 118.814 120.400 -0.069 0.000 2.032 619 K HA -0.220 4.102 4.320 0.004 0.000 0.209 619 K C 2.158 178.661 176.600 -0.162 0.000 1.048 619 K CA 1.898 58.132 56.287 -0.088 0.000 0.927 619 K CB -0.551 31.988 32.500 0.064 0.000 0.712 619 K HN 0.444 nan 8.250 nan 0.000 0.441 620 C N 0.491 119.741 119.300 -0.084 0.000 2.440 620 C HA -0.037 4.426 4.460 0.004 0.000 0.278 620 C C 2.599 177.497 174.990 -0.154 0.000 1.295 620 C CA 0.640 59.609 59.018 -0.082 0.000 1.738 620 C CB -0.527 27.190 27.740 -0.039 0.000 1.987 620 C HN 0.478 nan 8.230 nan 0.000 0.492 621 M N -0.152 119.349 119.600 -0.166 0.000 2.200 621 M HA -0.076 4.406 4.480 0.004 0.000 0.265 621 M C 2.023 178.167 176.300 -0.260 0.000 1.066 621 M CA 1.540 56.732 55.300 -0.181 0.000 1.127 621 M CB -0.364 32.152 32.600 -0.141 0.000 1.379 621 M HN 0.343 nan 8.290 nan 0.000 0.420 622 L N -0.453 120.525 121.223 -0.408 0.000 2.083 622 L HA -0.112 4.230 4.340 0.004 0.000 0.209 622 L C 2.645 179.106 176.870 -0.683 0.000 1.083 622 L CA 1.205 55.666 54.840 -0.632 0.000 0.752 622 L CB -1.136 40.312 42.059 -1.019 0.000 0.899 622 L HN 0.402 nan 8.230 nan 0.000 0.433 623 G N 0.382 108.821 108.800 -0.602 0.000 2.421 623 G HA2 -0.219 3.743 3.960 0.004 0.000 0.216 623 G HA3 -0.219 3.743 3.960 0.004 0.000 0.216 623 G C 1.576 176.399 174.900 -0.128 0.000 1.171 623 G CA 0.652 45.655 45.100 -0.161 0.000 0.775 623 G HN 0.267 nan 8.290 nan 0.000 0.543 624 I N 0.505 120.974 120.570 -0.170 0.000 2.208 624 I HA -0.169 4.003 4.170 0.004 0.000 0.245 624 I C 2.663 178.671 176.117 -0.180 0.000 1.097 624 I CA 0.815 62.005 61.300 -0.182 0.000 1.363 624 I CB -0.215 37.697 38.000 -0.146 0.000 1.051 624 I HN 0.119 nan 8.210 nan 0.000 0.413 625 L N 0.273 121.409 121.223 -0.145 0.000 2.191 625 L HA -0.189 4.154 4.340 0.004 0.000 0.212 625 L C 1.974 178.802 176.870 -0.070 0.000 1.103 625 L CA 1.077 55.863 54.840 -0.091 0.000 0.769 625 L CB -0.621 41.376 42.059 -0.104 0.000 0.908 625 L HN 0.304 nan 8.230 nan 0.000 0.438 626 N N 0.222 118.888 118.700 -0.056 0.000 2.467 626 N HA -0.002 4.740 4.740 0.004 0.000 0.184 626 N C 1.112 176.562 175.510 -0.100 0.000 1.106 626 N CA 0.799 53.851 53.050 0.003 0.000 0.892 626 N CB 0.285 38.890 38.487 0.198 0.000 0.969 626 N HN 0.255 nan 8.380 nan 0.000 0.454 627 G N -0.064 108.615 108.800 -0.202 0.000 2.221 627 G HA2 -0.278 3.684 3.960 0.004 0.000 0.265 627 G HA3 -0.278 3.684 3.960 0.004 0.000 0.265 627 G C 0.214 174.907 174.900 -0.345 0.000 1.041 627 G CA 0.379 45.282 45.100 -0.328 0.000 0.807 627 G HN 0.399 nan 8.290 nan 0.000 0.502 628 C N -0.974 118.188 119.300 -0.231 0.000 2.649 628 C HA 0.441 4.903 4.460 0.004 0.000 0.377 628 C C 1.287 176.070 174.990 -0.345 0.000 1.321 628 C CA -0.612 58.267 59.018 -0.231 0.000 2.368 628 C CB -0.206 27.530 27.740 -0.006 0.000 2.597 628 C HN 0.479 nan 8.230 nan 0.000 0.678 629 W N 1.779 122.890 121.300 -0.314 0.000 2.308 629 W HA 0.366 5.028 4.660 0.004 0.000 0.324 629 W C -0.094 176.284 176.519 -0.234 0.000 1.387 629 W CA -0.297 56.840 57.345 -0.347 0.000 1.250 629 W CB 0.099 29.188 29.460 -0.618 0.000 1.257 629 W HN 0.235 nan 8.180 nan 0.000 0.554 630 I N 5.902 126.516 120.570 0.073 0.000 2.382 630 I HA 0.391 4.563 4.170 0.004 0.000 0.286 630 I C -0.345 175.802 176.117 0.051 0.000 1.002 630 I CA -1.241 60.084 61.300 0.042 0.000 1.135 630 I CB 0.290 38.293 38.000 0.004 0.000 1.288 630 I HN 0.293 nan 8.210 nan 0.000 0.448 631 L N 5.173 126.415 121.223 0.032 0.000 2.370 631 L HA 0.513 4.855 4.340 0.004 0.000 0.266 631 L C 0.236 177.173 176.870 0.111 0.000 1.002 631 L CA -1.112 53.741 54.840 0.020 0.000 0.818 631 L CB 2.351 44.288 42.059 -0.203 0.000 1.325 631 L HN 0.442 nan 8.230 nan 0.000 0.418 632 K N 0.791 121.292 120.400 0.169 0.000 2.436 632 K HA -0.013 4.309 4.320 0.004 0.000 0.275 632 K C 0.602 177.352 176.600 0.250 0.000 0.999 632 K CA -0.065 56.357 56.287 0.226 0.000 0.980 632 K CB 0.662 33.319 32.500 0.261 0.000 0.919 632 K HN 0.417 nan 8.250 nan 0.000 0.484 633 F N 2.482 122.509 119.950 0.128 0.000 2.307 633 F HA -0.195 4.335 4.527 0.005 0.000 0.301 633 F C 2.082 177.919 175.800 0.062 0.000 1.076 633 F CA 1.470 59.533 58.000 0.106 0.000 1.383 633 F CB -0.036 39.006 39.000 0.070 0.000 1.055 633 F HN 0.688 nan 8.300 nan 0.000 0.526 634 E N -0.067 120.172 120.200 0.066 0.000 2.187 634 E HA -0.335 4.017 4.350 0.004 0.000 0.199 634 E C 1.896 178.263 176.600 -0.389 0.000 1.004 634 E CA 1.938 58.327 56.400 -0.018 0.000 0.813 634 E CB -0.898 28.956 29.700 0.258 0.000 0.736 634 E HN 0.616 nan 8.360 nan 0.000 0.468 635 W N -0.068 120.735 121.300 -0.828 0.000 2.318 635 W HA -0.243 4.419 4.660 0.004 0.000 0.313 635 W C 1.947 178.011 176.519 -0.759 0.000 1.221 635 W CA 2.227 58.840 57.345 -1.219 0.000 1.266 635 W CB -0.528 28.427 29.460 -0.841 0.000 1.150 635 W HN -0.017 nan 8.180 nan 0.000 0.496 636 V N 1.361 120.806 119.914 -0.781 0.000 2.343 636 V HA -0.307 3.816 4.120 0.004 0.000 0.247 636 V C 2.438 178.061 176.094 -0.786 0.000 1.051 636 V CA 2.276 64.008 62.300 -0.947 0.000 1.036 636 V CB -0.944 30.282 31.823 -0.996 0.000 0.654 636 V HN 0.150 nan 8.190 nan 0.000 0.451 637 K N 0.334 120.294 120.400 -0.734 0.000 2.026 637 K HA -0.152 4.170 4.320 0.004 0.000 0.208 637 K C 2.346 178.744 176.600 -0.338 0.000 1.048 637 K CA 1.597 57.644 56.287 -0.401 0.000 0.929 637 K CB -0.436 31.931 32.500 -0.221 0.000 0.713 637 K HN 0.476 nan 8.250 nan 0.000 0.439 638 A N 1.132 123.715 122.820 -0.395 0.000 1.898 638 A HA -0.171 4.152 4.320 0.004 0.000 0.216 638 A C 2.510 179.880 177.584 -0.357 0.000 1.181 638 A CA 1.460 53.319 52.037 -0.297 0.000 0.620 638 A CB -0.969 17.884 19.000 -0.245 0.000 0.819 638 A HN 0.404 nan 8.150 nan 0.000 0.442 639 C N -0.763 118.189 119.300 -0.580 0.000 2.413 639 C HA -0.085 4.377 4.460 0.004 0.000 0.276 639 C C 2.653 177.420 174.990 -0.372 0.000 1.248 639 C CA 1.110 59.798 59.018 -0.550 0.000 1.742 639 C CB -1.534 25.688 27.740 -0.863 0.000 2.017 639 C HN 0.624 nan 8.230 nan 0.000 0.481 640 L N -0.016 120.992 121.223 -0.359 0.000 2.093 640 L HA -0.122 4.221 4.340 0.004 0.000 0.208 640 L C 2.834 179.602 176.870 -0.170 0.000 1.085 640 L CA 1.498 56.194 54.840 -0.240 0.000 0.755 640 L CB -0.513 41.420 42.059 -0.210 0.000 0.904 640 L HN 0.335 nan 8.230 nan 0.000 0.435 641 R N -0.359 120.043 120.500 -0.163 0.000 2.093 641 R HA -0.042 4.300 4.340 0.004 0.000 0.224 641 R C 2.181 178.422 176.300 -0.098 0.000 1.101 641 R CA 0.875 56.909 56.100 -0.109 0.000 0.979 641 R CB -0.075 30.172 30.300 -0.088 0.000 0.877 641 R HN 0.214 nan 8.270 nan 0.000 0.441 642 R N 0.417 120.845 120.500 -0.118 0.000 2.300 642 R HA 0.127 4.469 4.340 0.004 0.000 0.199 642 R C 0.115 176.356 176.300 -0.099 0.000 0.920 642 R CA 0.151 56.195 56.100 -0.094 0.000 1.046 642 R CB 0.246 30.495 30.300 -0.084 0.000 0.984 642 R HN 0.004 nan 8.270 nan 0.000 0.493 643 K N -0.345 119.979 120.400 -0.127 0.000 3.129 643 K HA -0.148 4.175 4.320 0.004 0.000 0.273 643 K C -0.612 175.919 176.600 -0.115 0.000 1.123 643 K CA 0.845 57.061 56.287 -0.118 0.000 0.800 643 K CB -1.917 30.532 32.500 -0.086 0.000 1.238 643 K HN 0.241 nan 8.250 nan 0.000 0.492 644 V N -4.697 115.133 119.914 -0.140 0.000 3.167 644 V HA 0.519 4.642 4.120 0.004 0.000 0.310 644 V C -0.130 175.859 176.094 -0.174 0.000 1.207 644 V CA -1.109 61.118 62.300 -0.121 0.000 1.059 644 V CB 2.249 34.023 31.823 -0.082 0.000 1.079 644 V HN 0.190 nan 8.190 nan 0.000 0.446 645 C N 2.595 121.823 119.300 -0.120 0.000 2.252 645 C HA 0.385 4.848 4.460 0.004 0.000 0.342 645 C C 0.623 175.603 174.990 -0.016 0.000 1.110 645 C CA -0.321 58.636 59.018 -0.101 0.000 1.581 645 C CB -2.023 25.713 27.740 -0.006 0.000 2.087 645 C HN 0.872 nan 8.230 nan 0.000 0.500 646 E N 3.856 124.011 120.200 -0.075 0.000 2.608 646 E HA -0.027 4.326 4.350 0.004 0.000 0.259 646 E C 0.302 177.061 176.600 0.265 0.000 0.951 646 E CA 0.586 57.042 56.400 0.093 0.000 0.945 646 E CB 0.501 30.228 29.700 0.045 0.000 0.916 646 E HN 0.658 nan 8.360 nan 0.000 0.477 647 Q N 3.059 122.953 119.800 0.158 0.000 2.339 647 Q HA -0.123 4.220 4.340 0.004 0.000 0.308 647 Q C 0.726 176.745 176.000 0.031 0.000 1.097 647 Q CA 0.522 56.364 55.803 0.064 0.000 1.007 647 Q CB 0.073 28.834 28.738 0.037 0.000 1.051 647 Q HN 0.420 nan 8.270 nan 0.000 0.381 648 E N 2.515 122.519 120.200 -0.327 0.000 2.118 648 E HA -0.218 4.134 4.350 0.004 0.000 0.195 648 E C 1.355 177.685 176.600 -0.450 0.000 0.992 648 E CA 1.442 57.385 56.400 -0.760 0.000 0.804 648 E CB 0.153 28.626 29.700 -2.044 0.000 0.741 648 E HN 0.584 nan 8.360 nan 0.000 0.458 649 E N 0.472 120.499 120.200 -0.289 0.000 2.160 649 E HA -0.215 4.138 4.350 0.004 0.000 0.195 649 E C 1.737 178.308 176.600 -0.047 0.000 0.991 649 E CA 1.175 57.561 56.400 -0.023 0.000 0.810 649 E CB -0.098 29.633 29.700 0.052 0.000 0.742 649 E HN 0.152 nan 8.360 nan 0.000 0.466 650 K N -0.400 119.933 120.400 -0.111 0.000 2.283 650 K HA -0.130 4.192 4.320 0.004 0.000 0.202 650 K C 0.522 176.833 176.600 -0.482 0.000 1.048 650 K CA 1.050 57.148 56.287 -0.314 0.000 0.948 650 K CB 0.086 32.306 32.500 -0.466 0.000 0.742 650 K HN 0.229 nan 8.250 nan 0.000 0.458 651 Y N 0.440 120.716 120.300 -0.040 0.000 2.531 651 Y HA 0.253 4.805 4.550 0.004 0.000 0.249 651 Y C -0.070 175.810 175.900 -0.034 0.000 1.168 651 Y CA -0.656 57.433 58.100 -0.017 0.000 1.226 651 Y CB 0.538 39.008 38.460 0.017 0.000 1.177 651 Y HN 0.066 nan 8.280 nan 0.000 0.527 652 E N 1.496 121.740 120.200 0.073 0.000 2.354 652 E HA 0.198 4.550 4.350 0.004 0.000 0.269 652 E C -0.363 176.274 176.600 0.061 0.000 1.036 652 E CA -0.288 56.166 56.400 0.091 0.000 0.876 652 E CB 0.642 30.442 29.700 0.166 0.000 1.009 652 E HN 0.205 nan 8.360 nan 0.000 0.416 653 I N 7.006 127.607 120.570 0.053 0.000 2.471 653 I HA 0.123 4.296 4.170 0.004 0.000 0.286 653 I C -1.683 174.438 176.117 0.008 0.000 1.079 653 I CA -1.773 59.544 61.300 0.030 0.000 1.398 653 I CB 0.532 38.547 38.000 0.025 0.000 1.403 653 I HN 0.470 nan 8.210 nan 0.000 0.530 654 P HA 0.181 nan 4.420 nan 0.000 0.277 654 P C -0.078 177.209 177.300 -0.022 0.000 1.276 654 P CA 0.048 63.142 63.100 -0.010 0.000 0.788 654 P CB 0.838 32.534 31.700 -0.007 0.000 1.114 655 E N -1.224 118.960 120.200 -0.027 0.000 2.954 655 E HA -0.234 4.118 4.350 0.004 0.000 0.337 655 E C 1.580 178.154 176.600 -0.044 0.000 1.417 655 E CA 1.684 58.067 56.400 -0.028 0.000 1.411 655 E CB -2.396 27.291 29.700 -0.022 0.000 1.796 655 E HN 0.622 nan 8.360 nan 0.000 0.539 656 G N 2.372 111.147 108.800 -0.041 0.000 2.529 656 G HA2 -0.204 3.758 3.960 0.004 0.000 0.219 656 G HA3 -0.204 3.758 3.960 0.004 0.000 0.219 656 G C -1.029 173.797 174.900 -0.124 0.000 1.177 656 G CA 2.214 47.290 45.100 -0.040 0.000 0.773 656 G HN 0.344 nan 8.290 nan 0.000 0.573 657 P HA -0.086 nan 4.420 nan 0.000 0.215 657 P C 1.922 179.081 177.300 -0.236 0.000 1.157 657 P CA 1.398 64.392 63.100 -0.176 0.000 0.868 657 P CB -0.100 31.541 31.700 -0.098 0.000 0.788 658 R N 0.054 120.456 120.500 -0.164 0.000 2.073 658 R HA -0.116 4.227 4.340 0.004 0.000 0.234 658 R C 2.298 178.459 176.300 -0.233 0.000 1.134 658 R CA 1.522 57.518 56.100 -0.172 0.000 0.952 658 R CB -0.296 29.954 30.300 -0.083 0.000 0.850 658 R HN 0.041 nan 8.270 nan 0.000 0.433 659 R N -0.346 120.032 120.500 -0.202 0.000 2.103 659 R HA -0.134 4.209 4.340 0.004 0.000 0.242 659 R C 2.594 178.598 176.300 -0.493 0.000 1.142 659 R CA 1.839 57.821 56.100 -0.197 0.000 0.960 659 R CB -0.469 29.816 30.300 -0.025 0.000 0.858 659 R HN 0.184 nan 8.270 nan 0.000 0.439 660 S N 0.405 115.581 115.700 -0.873 0.000 2.355 660 S HA -0.156 4.316 4.470 0.004 0.000 0.222 660 S C 2.024 176.176 174.600 -0.746 0.000 1.031 660 S CA 1.175 58.525 58.200 -1.417 0.000 0.993 660 S CB -0.091 62.303 63.200 -1.344 0.000 0.859 660 S HN 0.301 nan 8.310 nan 0.000 0.453 661 R N 0.342 120.501 120.500 -0.568 0.000 2.091 661 R HA -0.035 4.308 4.340 0.004 0.000 0.238 661 R C 2.251 178.300 176.300 -0.418 0.000 1.136 661 R CA 1.659 57.442 56.100 -0.527 0.000 0.959 661 R CB -0.441 29.470 30.300 -0.648 0.000 0.856 661 R HN 0.443 nan 8.270 nan 0.000 0.437 662 L N 0.898 121.919 121.223 -0.336 0.000 2.141 662 L HA -0.158 4.184 4.340 0.004 0.000 0.209 662 L C 2.583 179.350 176.870 -0.172 0.000 1.094 662 L CA 1.189 55.898 54.840 -0.219 0.000 0.763 662 L CB -0.717 41.253 42.059 -0.149 0.000 0.908 662 L HN 0.431 nan 8.230 nan 0.000 0.437 663 N N 0.774 119.354 118.700 -0.199 0.000 2.069 663 N HA -0.269 4.474 4.740 0.004 0.000 0.191 663 N C 2.091 177.531 175.510 -0.117 0.000 1.031 663 N CA 1.645 54.634 53.050 -0.102 0.000 0.852 663 N CB 0.070 38.516 38.487 -0.068 0.000 1.018 663 N HN 0.249 nan 8.380 nan 0.000 0.423 664 R N 0.984 121.368 120.500 -0.193 0.000 2.075 664 R HA -0.067 4.275 4.340 0.004 0.000 0.232 664 R C 1.978 178.193 176.300 -0.143 0.000 1.126 664 R CA 1.451 57.453 56.100 -0.163 0.000 0.963 664 R CB -0.033 30.143 30.300 -0.206 0.000 0.858 664 R HN 0.343 nan 8.270 nan 0.000 0.435 665 E N 0.136 120.233 120.200 -0.171 0.000 2.118 665 E HA -0.253 4.100 4.350 0.004 0.000 0.195 665 E C 1.854 178.402 176.600 -0.087 0.000 0.992 665 E CA 1.371 57.691 56.400 -0.133 0.000 0.804 665 E CB -0.008 29.602 29.700 -0.150 0.000 0.741 665 E HN 0.515 nan 8.360 nan 0.000 0.458 666 Q N -0.122 119.631 119.800 -0.078 0.000 2.444 666 Q HA 0.031 4.373 4.340 0.004 0.000 0.206 666 Q C -0.469 175.501 176.000 -0.051 0.000 0.948 666 Q CA -0.050 55.723 55.803 -0.049 0.000 0.946 666 Q CB 0.396 29.117 28.738 -0.029 0.000 1.027 666 Q HN 0.084 nan 8.270 nan 0.000 0.513 667 L N -0.277 120.906 121.223 -0.066 0.000 3.512 667 L HA -0.224 4.118 4.340 0.004 0.000 0.446 667 L C -0.760 176.056 176.870 -0.089 0.000 1.290 667 L CA 0.933 55.733 54.840 -0.067 0.000 0.871 667 L CB -2.403 39.624 42.059 -0.052 0.000 1.767 667 L HN 0.176 nan 8.230 nan 0.000 0.855 668 L N -0.500 120.660 121.223 -0.105 0.000 2.331 668 L HA 0.689 5.031 4.340 0.004 0.000 0.268 668 L C -1.527 175.221 176.870 -0.203 0.000 1.015 668 L CA -2.038 52.680 54.840 -0.204 0.000 0.807 668 L CB 0.935 42.892 42.059 -0.171 0.000 1.293 668 L HN -0.093 nan 8.230 nan 0.000 0.451 669 P HA 0.081 nan 4.420 nan 0.000 0.269 669 P C -1.054 176.287 177.300 0.068 0.000 1.215 669 P CA -0.196 62.784 63.100 -0.200 0.000 0.780 669 P CB 0.414 31.895 31.700 -0.364 0.000 0.898 670 K N 1.000 121.449 120.400 0.081 0.000 2.180 670 K HA 0.055 4.378 4.320 0.004 0.000 0.251 670 K C 1.201 177.818 176.600 0.030 0.000 1.014 670 K CA -0.603 55.735 56.287 0.086 0.000 0.913 670 K CB -0.007 32.515 32.500 0.037 0.000 1.008 670 K HN 0.252 nan 8.250 nan 0.000 0.490 671 L N 1.218 122.225 121.223 -0.359 0.000 2.013 671 L HA -0.144 4.198 4.340 0.004 0.000 0.212 671 L C 0.976 177.571 176.870 -0.457 0.000 1.073 671 L CA 1.915 56.167 54.840 -0.979 0.000 0.753 671 L CB -0.214 40.888 42.059 -1.594 0.000 0.890 671 L HN 0.562 nan 8.230 nan 0.000 0.432 672 F N -0.531 119.394 119.950 -0.041 0.000 2.660 672 F HA 0.252 4.781 4.527 0.004 0.000 0.297 672 F C 0.613 176.509 175.800 0.161 0.000 1.132 672 F CA -1.423 56.644 58.000 0.111 0.000 1.372 672 F CB -1.180 37.928 39.000 0.180 0.000 1.003 672 F HN 0.065 nan 8.300 nan 0.000 0.524 673 D N 0.131 120.691 120.400 0.267 0.000 2.493 673 D HA 0.335 4.977 4.640 0.004 0.000 0.240 673 D C 1.399 177.822 176.300 0.206 0.000 1.142 673 D CA 1.731 55.846 54.000 0.192 0.000 0.872 673 D CB 0.592 41.475 40.800 0.140 0.000 1.173 673 D HN 0.471 nan 8.370 nan 0.000 0.467 674 G N 2.239 111.117 108.800 0.129 0.000 2.179 674 G HA2 -0.270 3.692 3.960 0.004 0.000 0.260 674 G HA3 -0.270 3.692 3.960 0.004 0.000 0.260 674 G C 0.295 175.271 174.900 0.127 0.000 0.977 674 G CA 0.233 45.412 45.100 0.132 0.000 0.641 674 G HN 0.679 nan 8.290 nan 0.000 0.533 675 C N -0.100 119.262 119.300 0.103 0.000 2.391 675 C HA 0.843 5.305 4.460 0.004 0.000 0.339 675 C C -0.181 174.712 174.990 -0.161 0.000 1.205 675 C CA -0.952 58.142 59.018 0.126 0.000 1.937 675 C CB 0.655 28.549 27.740 0.258 0.000 2.341 675 C HN 0.325 nan 8.230 nan 0.000 0.516 676 Y N 0.290 120.495 120.300 -0.158 0.000 2.462 676 Y HA 0.696 5.248 4.550 0.004 0.000 0.346 676 Y C -0.411 175.247 175.900 -0.404 0.000 0.976 676 Y CA -0.703 57.342 58.100 -0.093 0.000 1.044 676 Y CB 1.203 39.668 38.460 0.008 0.000 1.230 676 Y HN 0.536 nan 8.280 nan 0.000 0.455 677 F N 2.117 122.254 119.950 0.311 0.000 2.557 677 F HA 0.347 4.876 4.527 0.004 0.000 0.316 677 F C -1.127 174.810 175.800 0.229 0.000 1.141 677 F CA -1.133 57.001 58.000 0.224 0.000 0.922 677 F CB 1.384 40.390 39.000 0.010 0.000 1.194 677 F HN 0.363 nan 8.300 nan 0.000 0.443 678 Y N 4.452 124.897 120.300 0.241 0.000 2.331 678 Y HA 0.659 5.211 4.550 0.004 0.000 0.338 678 Y C -1.159 174.879 175.900 0.230 0.000 0.992 678 Y CA -1.176 57.031 58.100 0.179 0.000 1.121 678 Y CB 1.053 39.569 38.460 0.093 0.000 1.184 678 Y HN 0.465 nan 8.280 nan 0.000 0.469 679 L N 6.835 127.845 121.223 -0.356 0.000 2.259 679 L HA 0.171 4.514 4.340 0.004 0.000 0.288 679 L C -1.023 175.754 176.870 -0.155 0.000 1.051 679 L CA -0.466 54.283 54.840 -0.151 0.000 0.824 679 L CB 0.374 42.247 42.059 -0.310 0.000 1.206 679 L HN 0.649 nan 8.230 nan 0.000 0.429 680 W N 5.451 126.731 121.300 -0.035 0.000 2.316 680 W HA 0.567 5.232 4.660 0.008 0.000 0.308 680 W C 0.655 177.155 176.519 -0.031 0.000 1.106 680 W CA 0.239 57.554 57.345 -0.051 0.000 1.262 680 W CB 0.715 30.268 29.460 0.156 0.000 1.233 680 W HN 0.723 nan 8.180 nan 0.000 0.447 681 G N 3.258 112.061 108.800 0.005 0.000 2.512 681 G HA2 -0.221 3.741 3.960 0.004 0.000 0.240 681 G HA3 -0.221 3.741 3.960 0.004 0.000 0.240 681 G C -0.307 174.461 174.900 -0.220 0.000 1.246 681 G CA -0.229 44.721 45.100 -0.249 0.000 0.919 681 G HN 0.582 nan 8.290 nan 0.000 0.577 682 T N 0.923 115.260 114.554 -0.362 0.000 2.869 682 T HA 0.547 4.900 4.350 0.004 0.000 0.295 682 T C -0.503 173.866 174.700 -0.551 0.000 0.987 682 T CA 0.490 62.420 62.100 -0.283 0.000 1.109 682 T CB 0.669 69.386 68.868 -0.253 0.000 0.932 682 T HN 0.475 nan 8.240 nan 0.000 0.518 683 F N 2.519 122.403 119.950 -0.110 0.000 2.443 683 F HA 0.384 4.915 4.527 0.006 0.000 0.369 683 F C 1.040 176.755 175.800 -0.142 0.000 1.090 683 F CA -0.913 57.028 58.000 -0.099 0.000 1.129 683 F CB 1.381 40.353 39.000 -0.048 0.000 1.367 683 F HN 0.385 nan 8.300 nan 0.000 0.465 684 K N 0.547 120.818 120.400 -0.215 0.000 2.400 684 K HA 0.082 4.404 4.320 0.004 0.000 0.194 684 K C 0.647 177.098 176.600 -0.249 0.000 1.033 684 K CA 1.401 57.517 56.287 -0.285 0.000 1.021 684 K CB -0.062 32.181 32.500 -0.427 0.000 0.808 684 K HN 0.722 nan 8.250 nan 0.000 0.505 685 H N -2.640 116.418 119.070 -0.021 0.000 3.400 685 H HA 0.252 4.810 4.556 0.002 0.000 0.251 685 H C -0.302 174.843 175.328 -0.305 0.000 1.040 685 H CA -0.393 55.554 56.048 -0.169 0.000 1.175 685 H CB 0.631 30.234 29.762 -0.264 0.000 1.487 685 H HN 0.021 nan 8.280 nan 0.000 0.505 686 H N 1.489 120.685 119.070 0.210 0.000 2.736 686 H HA 0.216 4.775 4.556 0.005 0.000 0.271 686 H C -2.672 172.696 175.328 0.066 0.000 1.184 686 H CA -2.329 53.795 56.048 0.128 0.000 1.378 686 H CB 0.891 30.730 29.762 0.128 0.000 1.428 686 H HN 0.139 nan 8.280 nan 0.000 0.500 687 P HA -0.084 nan 4.420 nan 0.000 0.261 687 P C 1.238 178.506 177.300 -0.054 0.000 1.173 687 P CA 0.267 63.394 63.100 0.045 0.000 0.760 687 P CB 1.269 32.984 31.700 0.025 0.000 0.783 688 K N 2.847 123.180 120.400 -0.111 0.000 2.103 688 K HA -0.223 4.100 4.320 0.004 0.000 0.207 688 K C 0.826 177.288 176.600 -0.230 0.000 1.048 688 K CA 1.773 57.863 56.287 -0.328 0.000 0.930 688 K CB -0.161 32.196 32.500 -0.238 0.000 0.716 688 K HN 0.359 nan 8.250 nan 0.000 0.444 689 D N 0.328 120.659 120.400 -0.116 0.000 2.218 689 D HA -0.117 4.526 4.640 0.004 0.000 0.204 689 D C 1.416 177.664 176.300 -0.086 0.000 0.976 689 D CA 0.813 54.760 54.000 -0.087 0.000 0.853 689 D CB -0.211 40.563 40.800 -0.043 0.000 0.939 689 D HN 0.246 nan 8.370 nan 0.000 0.481 690 N N -0.043 118.610 118.700 -0.079 0.000 2.216 690 N HA -0.024 4.719 4.740 0.004 0.000 0.183 690 N C 1.847 177.298 175.510 -0.099 0.000 1.017 690 N CA 0.425 53.441 53.050 -0.057 0.000 0.861 690 N CB -0.234 38.246 38.487 -0.012 0.000 0.986 690 N HN 0.230 nan 8.380 nan 0.000 0.428 691 L N 0.341 121.442 121.223 -0.204 0.000 2.093 691 L HA -0.013 4.329 4.340 0.004 0.000 0.208 691 L C 2.023 178.689 176.870 -0.340 0.000 1.085 691 L CA 0.688 55.317 54.840 -0.351 0.000 0.755 691 L CB -0.341 41.347 42.059 -0.617 0.000 0.904 691 L HN 0.115 nan 8.230 nan 0.000 0.435 692 I N 0.027 120.437 120.570 -0.266 0.000 2.163 692 I HA -0.327 3.846 4.170 0.004 0.000 0.243 692 I C 2.565 178.622 176.117 -0.100 0.000 1.085 692 I CA 1.515 62.709 61.300 -0.176 0.000 1.347 692 I CB -0.340 37.586 38.000 -0.123 0.000 1.044 692 I HN 0.235 nan 8.210 nan 0.000 0.408 693 K N 0.628 120.987 120.400 -0.069 0.000 2.103 693 K HA -0.173 4.149 4.320 0.004 0.000 0.207 693 K C 2.085 178.679 176.600 -0.010 0.000 1.048 693 K CA 1.347 57.619 56.287 -0.025 0.000 0.930 693 K CB -0.194 32.295 32.500 -0.017 0.000 0.716 693 K HN 0.327 nan 8.250 nan 0.000 0.444 694 L N 0.301 121.522 121.223 -0.003 0.000 2.095 694 L HA -0.136 4.206 4.340 0.004 0.000 0.204 694 L C 2.325 179.274 176.870 0.131 0.000 1.080 694 L CA 0.540 55.423 54.840 0.072 0.000 0.759 694 L CB -0.372 41.794 42.059 0.179 0.000 0.914 694 L HN -0.039 nan 8.230 nan 0.000 0.439 695 V N -0.236 119.694 119.914 0.026 0.000 2.255 695 V HA -0.325 3.798 4.120 0.004 0.000 0.247 695 V C 2.570 178.685 176.094 0.035 0.000 1.051 695 V CA 2.526 64.769 62.300 -0.095 0.000 1.018 695 V CB -0.939 30.687 31.823 -0.329 0.000 0.641 695 V HN 0.488 nan 8.190 nan 0.000 0.445 696 T N 0.478 115.045 114.554 0.022 0.000 2.708 696 T HA -0.154 4.199 4.350 0.004 0.000 0.266 696 T C 2.061 176.799 174.700 0.063 0.000 1.037 696 T CA 1.604 63.732 62.100 0.048 0.000 1.146 696 T CB -0.546 68.341 68.868 0.032 0.000 0.865 696 T HN 0.573 nan 8.240 nan 0.000 0.435 697 A N 1.199 124.051 122.820 0.053 0.000 2.024 697 A HA 0.082 4.405 4.320 0.004 0.000 0.220 697 A C 2.347 179.959 177.584 0.046 0.000 1.164 697 A CA 1.670 53.735 52.037 0.046 0.000 0.643 697 A CB -0.987 18.020 19.000 0.012 0.000 0.806 697 A HN 0.537 nan 8.150 nan 0.000 0.451 698 G N -2.507 106.348 108.800 0.091 0.000 3.141 698 G HA2 0.393 4.355 3.960 0.004 0.000 0.218 698 G HA3 0.393 4.355 3.960 0.004 0.000 0.218 698 G C 1.068 176.051 174.900 0.138 0.000 1.170 698 G CA 0.477 45.628 45.100 0.085 0.000 0.769 698 G HN 1.597 nan 8.290 nan 0.000 0.546 699 G N -1.237 107.644 108.800 0.136 0.000 2.175 699 G HA2 -0.033 3.929 3.960 0.004 0.000 0.244 699 G HA3 -0.033 3.929 3.960 0.004 0.000 0.244 699 G C 0.754 175.750 174.900 0.160 0.000 0.982 699 G CA 0.204 45.377 45.100 0.121 0.000 0.641 699 G HN 1.017 nan 8.290 nan 0.000 0.527 700 G N -0.853 108.088 108.800 0.235 0.000 2.562 700 G HA2 0.583 4.546 3.960 0.004 0.000 0.275 700 G HA3 0.583 4.546 3.960 0.004 0.000 0.275 700 G C -0.165 174.819 174.900 0.140 0.000 1.196 700 G CA -0.245 45.028 45.100 0.287 0.000 0.908 700 G HN 0.473 nan 8.290 nan 0.000 0.524 701 Q N -0.490 119.362 119.800 0.087 0.000 2.365 701 Q HA 0.371 4.714 4.340 0.004 0.000 0.269 701 Q C -0.736 175.393 176.000 0.215 0.000 1.061 701 Q CA -0.895 54.937 55.803 0.048 0.000 0.816 701 Q CB 2.716 31.366 28.738 -0.147 0.000 1.325 701 Q HN 0.275 nan 8.270 nan 0.000 0.446 702 I N 2.854 123.540 120.570 0.194 0.000 2.365 702 I HA 0.251 4.424 4.170 0.004 0.000 0.291 702 I C -0.113 176.159 176.117 0.258 0.000 1.004 702 I CA -0.342 61.088 61.300 0.215 0.000 1.311 702 I CB 0.830 38.900 38.000 0.117 0.000 1.401 702 I HN 0.489 nan 8.210 nan 0.000 0.491 703 L N 5.442 126.850 121.223 0.308 0.000 2.312 703 L HA 0.222 4.564 4.340 0.004 0.000 0.281 703 L C 1.428 178.484 176.870 0.309 0.000 1.070 703 L CA -0.169 54.841 54.840 0.283 0.000 0.805 703 L CB 1.596 43.813 42.059 0.263 0.000 1.174 703 L HN 0.728 nan 8.230 nan 0.000 0.434 704 S N 2.228 118.057 115.700 0.215 0.000 2.470 704 S HA 0.130 4.602 4.470 0.004 0.000 0.225 704 S C 0.808 175.558 174.600 0.251 0.000 1.006 704 S CA -0.051 58.277 58.200 0.213 0.000 0.934 704 S CB 0.186 63.463 63.200 0.128 0.000 0.778 704 S HN 0.622 nan 8.310 nan 0.000 0.517 705 R N 0.939 121.498 120.500 0.098 0.000 2.740 705 R HA 0.446 4.789 4.340 0.004 0.000 0.282 705 R C -0.892 175.024 176.300 -0.639 0.000 0.969 705 R CA -0.823 55.206 56.100 -0.119 0.000 0.918 705 R CB 1.393 31.634 30.300 -0.098 0.000 1.175 705 R HN 0.142 nan 8.270 nan 0.000 0.464 706 K N 3.188 122.949 120.400 -1.066 0.000 2.447 706 K HA 0.088 4.411 4.320 0.004 0.000 0.281 706 K C -2.101 174.094 176.600 -0.675 0.000 1.031 706 K CA -1.208 54.234 56.287 -1.409 0.000 1.019 706 K CB 0.422 32.374 32.500 -0.913 0.000 0.918 706 K HN 0.197 nan 8.250 nan 0.000 0.476 707 P HA 0.020 nan 4.420 nan 0.000 0.267 707 P C -1.278 175.846 177.300 -0.293 0.000 1.205 707 P CA 0.257 63.161 63.100 -0.327 0.000 0.765 707 P CB 0.563 32.114 31.700 -0.249 0.000 0.828 708 K N 4.296 124.560 120.400 -0.227 0.000 2.395 708 K HA 0.420 4.742 4.320 0.004 0.000 0.247 708 K C -2.201 174.308 176.600 -0.152 0.000 0.973 708 K CA -2.019 54.156 56.287 -0.187 0.000 0.828 708 K CB 1.449 33.853 32.500 -0.160 0.000 1.272 708 K HN 0.155 nan 8.250 nan 0.000 0.439 709 P HA 0.061 nan 4.420 nan 0.000 0.258 709 P C -1.105 176.137 177.300 -0.097 0.000 1.403 709 P CA 0.566 63.596 63.100 -0.116 0.000 0.826 709 P CB -0.038 31.599 31.700 -0.106 0.000 1.414 710 D N -1.346 118.997 120.400 -0.096 0.000 4.100 710 D HA 0.009 4.652 4.640 0.004 0.000 0.215 710 D C -1.073 175.177 176.300 -0.082 0.000 1.464 710 D CA -0.035 53.917 54.000 -0.079 0.000 1.161 710 D CB -0.721 40.039 40.800 -0.067 0.000 1.250 710 D HN -0.068 nan 8.370 nan 0.000 0.864 711 S N 0.216 115.859 115.700 -0.094 0.000 2.774 711 S HA 0.299 4.772 4.470 0.004 0.000 0.297 711 S C 1.076 175.623 174.600 -0.088 0.000 1.143 711 S CA -0.505 57.638 58.200 -0.095 0.000 1.090 711 S CB 1.167 64.294 63.200 -0.121 0.000 1.019 711 S HN 0.013 nan 8.310 nan 0.000 0.482 712 D N 3.335 123.693 120.400 -0.071 0.000 3.523 712 D HA -0.220 4.423 4.640 0.004 0.000 0.258 712 D C 2.014 178.269 176.300 -0.075 0.000 1.189 712 D CA 2.222 56.184 54.000 -0.063 0.000 0.935 712 D CB -0.671 40.099 40.800 -0.050 0.000 1.003 712 D HN 0.499 nan 8.370 nan 0.000 0.545 713 V N 0.870 120.733 119.914 -0.085 0.000 2.380 713 V HA -0.288 3.834 4.120 0.004 0.000 0.251 713 V C 2.740 178.751 176.094 -0.138 0.000 1.063 713 V CA 2.565 64.802 62.300 -0.105 0.000 1.055 713 V CB -1.085 30.673 31.823 -0.107 0.000 0.657 713 V HN 0.493 nan 8.190 nan 0.000 0.455 714 T N -2.089 112.380 114.554 -0.140 0.000 2.812 714 T HA -0.260 4.093 4.350 0.004 0.000 0.264 714 T C 1.835 176.452 174.700 -0.138 0.000 1.042 714 T CA 1.643 63.647 62.100 -0.161 0.000 1.140 714 T CB -0.301 68.469 68.868 -0.164 0.000 0.870 714 T HN 0.450 nan 8.240 nan 0.000 0.445 715 Q N 1.053 120.787 119.800 -0.110 0.000 2.378 715 Q HA -0.013 4.329 4.340 0.004 0.000 0.205 715 Q C 2.258 178.214 176.000 -0.074 0.000 0.954 715 Q CA 1.441 57.192 55.803 -0.088 0.000 0.901 715 Q CB -0.145 28.548 28.738 -0.075 0.000 0.981 715 Q HN 0.841 nan 8.270 nan 0.000 0.483 716 T N -2.440 112.066 114.554 -0.080 0.000 3.067 716 T HA 0.144 4.497 4.350 0.004 0.000 0.257 716 T C 0.781 175.441 174.700 -0.067 0.000 1.105 716 T CA -0.184 61.879 62.100 -0.063 0.000 1.104 716 T CB -0.021 68.813 68.868 -0.057 0.000 0.925 716 T HN 0.072 nan 8.240 nan 0.000 0.498 717 I N 2.724 123.227 120.570 -0.111 0.000 2.618 717 I HA 0.180 4.353 4.170 0.004 0.000 0.284 717 I C 0.603 176.699 176.117 -0.034 0.000 1.146 717 I CA 0.045 61.270 61.300 -0.125 0.000 1.425 717 I CB 0.441 38.258 38.000 -0.304 0.000 1.383 717 I HN 0.192 nan 8.210 nan 0.000 0.562 718 N N 3.768 122.485 118.700 0.027 0.000 2.598 718 N HA 0.062 4.804 4.740 0.004 0.000 0.295 718 N C -0.348 175.228 175.510 0.110 0.000 1.729 718 N CA -0.325 52.762 53.050 0.062 0.000 0.877 718 N CB 0.454 38.962 38.487 0.036 0.000 1.405 718 N HN 0.677 nan 8.380 nan 0.000 0.491 719 T N -1.885 112.766 114.554 0.162 0.000 2.816 719 T HA 0.589 4.941 4.350 0.004 0.000 0.282 719 T C 0.529 175.349 174.700 0.199 0.000 0.993 719 T CA -0.537 61.683 62.100 0.200 0.000 0.994 719 T CB 1.267 70.314 68.868 0.298 0.000 1.025 719 T HN 0.048 nan 8.240 nan 0.000 0.529 720 V N -1.817 118.209 119.914 0.187 0.000 2.715 720 V HA 0.892 5.015 4.120 0.004 0.000 0.310 720 V C -0.050 176.162 176.094 0.197 0.000 1.054 720 V CA -1.478 60.937 62.300 0.192 0.000 0.928 720 V CB 1.014 32.933 31.823 0.161 0.000 1.007 720 V HN 1.325 nan 8.190 nan 0.000 0.437 721 A N 2.472 125.411 122.820 0.199 0.000 2.253 721 A HA 0.542 4.865 4.320 0.004 0.000 0.316 721 A C 0.248 177.933 177.584 0.168 0.000 1.327 721 A CA -0.574 51.594 52.037 0.218 0.000 0.917 721 A CB 0.048 19.198 19.000 0.250 0.000 1.162 721 A HN 1.169 nan 8.150 nan 0.000 0.535 722 Y N 2.510 122.824 120.300 0.023 0.000 2.151 722 Y HA -0.276 4.276 4.550 0.004 0.000 0.284 722 Y C 1.903 177.665 175.900 -0.231 0.000 1.166 722 Y CA 2.508 60.530 58.100 -0.130 0.000 1.163 722 Y CB 0.040 38.345 38.460 -0.258 0.000 0.974 722 Y HN 0.818 nan 8.280 nan 0.000 0.511 723 H N -0.320 118.828 119.070 0.130 0.000 2.547 723 H HA 0.329 4.888 4.556 0.004 0.000 0.266 723 H C 0.604 175.907 175.328 -0.041 0.000 0.988 723 H CA 0.468 56.519 56.048 0.004 0.000 1.147 723 H CB -0.390 29.340 29.762 -0.053 0.000 1.365 723 H HN 0.283 nan 8.280 nan 0.000 0.589 724 A N 1.775 124.631 122.820 0.060 0.000 2.340 724 A HA 0.285 4.607 4.320 0.004 0.000 0.268 724 A C 0.533 178.101 177.584 -0.027 0.000 1.100 724 A CA -0.611 51.449 52.037 0.039 0.000 0.803 724 A CB 0.647 19.696 19.000 0.081 0.000 1.043 724 A HN 0.206 nan 8.150 nan 0.000 0.488 725 R N 2.057 122.552 120.500 -0.009 0.000 2.583 725 R HA 0.030 4.373 4.340 0.004 0.000 0.274 725 R C -1.942 174.362 176.300 0.008 0.000 0.998 725 R CA -0.882 55.209 56.100 -0.015 0.000 1.081 725 R CB -0.113 30.191 30.300 0.007 0.000 0.940 725 R HN 0.460 nan 8.270 nan 0.000 0.413 726 P HA -0.150 nan 4.420 nan 0.000 0.219 726 P C 0.114 177.466 177.300 0.086 0.000 1.146 726 P CA 1.338 64.456 63.100 0.030 0.000 0.808 726 P CB 0.138 31.839 31.700 0.002 0.000 0.779 727 D N -1.779 118.666 120.400 0.075 0.000 2.350 727 D HA -0.007 4.636 4.640 0.004 0.000 0.213 727 D C 0.617 176.993 176.300 0.127 0.000 1.031 727 D CA 0.038 54.098 54.000 0.101 0.000 0.861 727 D CB -0.542 40.297 40.800 0.066 0.000 0.926 727 D HN 0.147 nan 8.370 nan 0.000 0.520 728 S N -0.350 115.412 115.700 0.102 0.000 2.672 728 S HA 0.195 4.667 4.470 0.004 0.000 0.276 728 S C 0.583 175.200 174.600 0.029 0.000 1.207 728 S CA -0.756 57.492 58.200 0.079 0.000 1.002 728 S CB 1.688 64.918 63.200 0.050 0.000 0.998 728 S HN -0.189 nan 8.310 nan 0.000 0.542 729 D N 0.779 121.173 120.400 -0.011 0.000 2.219 729 D HA -0.048 4.595 4.640 0.004 0.000 0.205 729 D C 1.775 177.907 176.300 -0.279 0.000 0.970 729 D CA 1.185 55.011 54.000 -0.290 0.000 0.851 729 D CB -0.234 40.551 40.800 -0.025 0.000 0.943 729 D HN 0.690 nan 8.370 nan 0.000 0.488 730 Q N -0.050 119.782 119.800 0.054 0.000 2.436 730 Q HA -0.065 4.278 4.340 0.004 0.000 0.209 730 Q C 1.910 177.955 176.000 0.075 0.000 0.965 730 Q CA 0.303 56.178 55.803 0.120 0.000 0.910 730 Q CB 0.157 28.910 28.738 0.026 0.000 0.980 730 Q HN 0.008 nan 8.270 nan 0.000 0.491 731 R N 0.735 121.244 120.500 0.015 0.000 2.096 731 R HA -0.194 4.149 4.340 0.004 0.000 0.240 731 R C 1.367 177.777 176.300 0.184 0.000 1.139 731 R CA 2.036 58.204 56.100 0.113 0.000 0.952 731 R CB -0.171 30.242 30.300 0.189 0.000 0.854 731 R HN 0.428 nan 8.270 nan 0.000 0.436 732 F N -4.645 115.385 119.950 0.134 0.000 2.767 732 F HA 0.425 4.955 4.527 0.005 0.000 0.323 732 F C -0.175 175.676 175.800 0.085 0.000 1.091 732 F CA -1.259 56.799 58.000 0.097 0.000 1.192 732 F CB -0.190 38.843 39.000 0.055 0.000 1.056 732 F HN -0.231 nan 8.300 nan 0.000 0.571 733 C N 2.876 122.047 119.300 -0.214 0.000 2.176 733 C HA 0.469 4.932 4.460 0.004 0.000 0.329 733 C C 1.472 176.523 174.990 0.101 0.000 1.113 733 C CA 0.106 59.050 59.018 -0.123 0.000 1.562 733 C CB -0.990 26.517 27.740 -0.388 0.000 2.040 733 C HN 0.610 nan 8.230 nan 0.000 0.460 734 T N -0.772 113.827 114.554 0.076 0.000 3.132 734 T HA 0.208 4.560 4.350 0.004 0.000 0.274 734 T C 0.084 174.856 174.700 0.119 0.000 1.011 734 T CA -0.039 62.172 62.100 0.186 0.000 0.899 734 T CB -0.006 69.029 68.868 0.278 0.000 1.089 734 T HN 0.698 nan 8.240 nan 0.000 0.543 735 Q N 0.801 120.542 119.800 -0.097 0.000 2.312 735 Q HA 0.571 4.913 4.340 0.004 0.000 0.263 735 Q C -1.758 174.079 176.000 -0.272 0.000 0.995 735 Q CA -0.838 54.908 55.803 -0.095 0.000 0.853 735 Q CB 1.786 30.454 28.738 -0.115 0.000 1.300 735 Q HN 0.462 nan 8.270 nan 0.000 0.448 736 Y N 1.440 121.717 120.300 -0.039 0.000 2.373 736 Y HA 0.431 4.983 4.550 0.004 0.000 0.336 736 Y C -0.402 175.586 175.900 0.147 0.000 0.979 736 Y CA -0.701 57.428 58.100 0.049 0.000 1.080 736 Y CB 1.253 39.691 38.460 -0.036 0.000 1.190 736 Y HN 0.479 nan 8.280 nan 0.000 0.446 737 I N 5.307 126.058 120.570 0.301 0.000 2.312 737 I HA 0.240 4.413 4.170 0.004 0.000 0.291 737 I C -0.638 175.767 176.117 0.481 0.000 1.031 737 I CA -0.373 61.150 61.300 0.371 0.000 1.293 737 I CB 0.464 38.585 38.000 0.202 0.000 1.403 737 I HN 0.393 nan 8.210 nan 0.000 0.484 738 I N 7.883 128.742 120.570 0.481 0.000 2.336 738 I HA 0.264 4.437 4.170 0.004 0.000 0.292 738 I C -0.292 176.167 176.117 0.571 0.000 0.991 738 I CA -0.624 60.933 61.300 0.429 0.000 1.227 738 I CB 0.876 39.030 38.000 0.257 0.000 1.366 738 I HN 0.431 nan 8.210 nan 0.000 0.466 739 Y N 2.408 122.951 120.300 0.405 0.000 2.524 739 Y HA 0.643 5.194 4.550 0.003 0.000 0.344 739 Y C -0.032 175.926 175.900 0.097 0.000 1.012 739 Y CA -1.491 56.706 58.100 0.162 0.000 1.068 739 Y CB 0.774 39.329 38.460 0.158 0.000 1.249 739 Y HN 0.592 nan 8.280 nan 0.000 0.468 740 E N 2.158 122.263 120.200 -0.158 0.000 2.324 740 E HA 0.022 4.375 4.350 0.004 0.000 0.271 740 E C -0.896 175.781 176.600 0.128 0.000 1.028 740 E CA -0.281 56.088 56.400 -0.052 0.000 0.890 740 E CB 0.463 29.998 29.700 -0.275 0.000 1.004 740 E HN 0.693 nan 8.360 nan 0.000 0.431 741 D N 2.791 123.293 120.400 0.170 0.000 2.358 741 D HA 0.093 4.736 4.640 0.004 0.000 0.244 741 D C 0.198 176.621 176.300 0.205 0.000 1.163 741 D CA -0.165 53.952 54.000 0.196 0.000 0.945 741 D CB 0.632 41.536 40.800 0.173 0.000 1.152 741 D HN 0.457 nan 8.370 nan 0.000 0.451 742 L N 0.953 122.281 121.223 0.175 0.000 3.865 742 L HA -0.252 4.091 4.340 0.004 0.000 0.408 742 L C 0.461 177.417 176.870 0.143 0.000 1.209 742 L CA 0.423 55.357 54.840 0.156 0.000 0.940 742 L CB -1.907 40.242 42.059 0.150 0.000 1.971 742 L HN 0.467 nan 8.230 nan 0.000 0.899 743 C N -0.296 119.059 119.300 0.093 0.000 2.849 743 C HA 0.343 4.805 4.460 0.004 0.000 0.271 743 C C 1.416 176.411 174.990 0.008 0.000 1.519 743 C CA -0.181 58.857 59.018 0.032 0.000 1.783 743 C CB -0.712 27.002 27.740 -0.042 0.000 2.869 743 C HN 0.738 nan 8.230 nan 0.000 0.527 744 N N -0.010 118.698 118.700 0.014 0.000 2.776 744 N HA -0.225 4.517 4.740 0.004 0.000 0.250 744 N C -0.622 174.833 175.510 -0.092 0.000 1.112 744 N CA 0.872 53.936 53.050 0.024 0.000 0.733 744 N CB -1.247 37.278 38.487 0.063 0.000 1.097 744 N HN 0.741 nan 8.380 nan 0.000 0.558 745 Y N 1.196 121.236 120.300 -0.434 0.000 2.352 745 Y HA 0.477 5.029 4.550 0.002 0.000 0.339 745 Y C -0.365 175.007 175.900 -0.880 0.000 0.992 745 Y CA -0.787 57.006 58.100 -0.511 0.000 1.100 745 Y CB 0.822 39.008 38.460 -0.456 0.000 1.192 745 Y HN 0.096 nan 8.280 nan 0.000 0.458 746 H N 5.938 124.424 119.070 -0.974 0.000 3.013 746 H HA 0.370 4.927 4.556 0.002 0.000 0.326 746 H C -2.503 172.317 175.328 -0.847 0.000 0.973 746 H CA -1.941 53.672 56.048 -0.725 0.000 1.369 746 H CB 0.928 30.518 29.762 -0.285 0.000 1.598 746 H HN 0.505 nan 8.280 nan 0.000 0.518 747 P HA 0.000 nan 4.420 nan 0.000 0.272 747 P C 0.816 178.054 177.300 -0.103 0.000 1.230 747 P CA -0.282 62.637 63.100 -0.302 0.000 0.788 747 P CB 1.648 33.300 31.700 -0.080 0.000 0.949 748 E N 1.078 121.257 120.200 -0.035 0.000 2.110 748 E HA -0.149 4.204 4.350 0.004 0.000 0.193 748 E C 0.496 177.093 176.600 -0.004 0.000 0.988 748 E CA 0.870 57.261 56.400 -0.015 0.000 0.804 748 E CB 0.270 29.969 29.700 -0.002 0.000 0.745 748 E HN 0.444 nan 8.360 nan 0.000 0.458 749 R N -1.755 118.748 120.500 0.006 0.000 2.764 749 R HA 0.230 4.573 4.340 0.004 0.000 0.270 749 R C 0.971 177.299 176.300 0.046 0.000 1.014 749 R CA -0.009 56.102 56.100 0.018 0.000 0.904 749 R CB 1.049 31.346 30.300 -0.006 0.000 1.236 749 R HN -0.097 nan 8.270 nan 0.000 0.466 750 V N -2.438 117.525 119.914 0.082 0.000 3.041 750 V HA 0.184 4.306 4.120 0.004 0.000 0.260 750 V C 0.806 176.982 176.094 0.137 0.000 1.105 750 V CA 0.880 63.279 62.300 0.164 0.000 1.125 750 V CB -0.820 31.152 31.823 0.248 0.000 0.730 750 V HN 0.736 nan 8.190 nan 0.000 0.479 751 R N 0.375 120.838 120.500 -0.061 0.000 2.584 751 R HA 0.550 4.893 4.340 0.004 0.000 0.276 751 R C -1.566 174.563 176.300 -0.285 0.000 1.046 751 R CA -0.543 55.344 56.100 -0.356 0.000 0.906 751 R CB 1.868 31.655 30.300 -0.855 0.000 1.215 751 R HN 0.325 nan 8.270 nan 0.000 0.449 752 Q N 2.675 122.295 119.800 -0.299 0.000 2.320 752 Q HA 0.478 4.821 4.340 0.004 0.000 0.268 752 Q C 0.125 175.965 176.000 -0.267 0.000 1.023 752 Q CA 0.661 56.328 55.803 -0.226 0.000 0.744 752 Q CB 1.803 30.445 28.738 -0.160 0.000 1.246 752 Q HN 0.912 nan 8.270 nan 0.000 0.462 753 G N 3.794 112.450 108.800 -0.241 0.000 2.583 753 G HA2 -0.360 3.602 3.960 0.004 0.000 0.292 753 G HA3 -0.360 3.602 3.960 0.004 0.000 0.292 753 G C 0.172 174.885 174.900 -0.312 0.000 1.203 753 G CA 0.301 45.269 45.100 -0.220 0.000 0.987 753 G HN 0.632 nan 8.290 nan 0.000 0.554 754 K N -0.030 120.211 120.400 -0.266 0.000 2.476 754 K HA 0.360 4.683 4.320 0.004 0.000 0.196 754 K C 0.100 176.441 176.600 -0.431 0.000 1.025 754 K CA 0.264 56.366 56.287 -0.308 0.000 1.138 754 K CB 0.489 32.894 32.500 -0.159 0.000 0.860 754 K HN 0.261 nan 8.250 nan 0.000 0.515 755 V N 1.259 120.896 119.914 -0.462 0.000 2.409 755 V HA 0.251 4.374 4.120 0.004 0.000 0.291 755 V C -0.683 175.140 176.094 -0.452 0.000 1.020 755 V CA -1.059 61.002 62.300 -0.398 0.000 0.848 755 V CB 0.666 32.337 31.823 -0.253 0.000 0.990 755 V HN 0.170 nan 8.190 nan 0.000 0.430 756 W N 3.206 124.297 121.300 -0.349 0.000 2.303 756 W HA 0.574 5.236 4.660 0.003 0.000 0.334 756 W C 0.382 176.847 176.519 -0.090 0.000 1.197 756 W CA -0.620 56.562 57.345 -0.271 0.000 1.262 756 W CB 0.871 30.063 29.460 -0.448 0.000 1.153 756 W HN 0.299 nan 8.180 nan 0.000 0.596 757 K N 2.066 122.624 120.400 0.263 0.000 2.339 757 K HA 0.693 5.016 4.320 0.004 0.000 0.264 757 K C -0.627 176.229 176.600 0.425 0.000 0.986 757 K CA -0.594 55.925 56.287 0.387 0.000 0.866 757 K CB 1.284 34.016 32.500 0.387 0.000 1.103 757 K HN 0.498 nan 8.250 nan 0.000 0.441 758 A N 4.625 127.647 122.820 0.336 0.000 2.386 758 A HA 0.671 4.994 4.320 0.004 0.000 0.311 758 A C -2.646 174.786 177.584 -0.253 0.000 1.068 758 A CA -1.822 50.221 52.037 0.011 0.000 0.743 758 A CB 1.023 19.840 19.000 -0.305 0.000 1.258 758 A HN 0.395 nan 8.150 nan 0.000 0.429 759 P HA 0.158 nan 4.420 nan 0.000 0.276 759 P C 0.876 178.159 177.300 -0.029 0.000 1.252 759 P CA -0.026 62.712 63.100 -0.604 0.000 0.802 759 P CB 1.088 32.635 31.700 -0.255 0.000 1.035 760 S N 0.116 115.823 115.700 0.011 0.000 2.402 760 S HA -0.160 4.313 4.470 0.004 0.000 0.229 760 S C 1.938 176.581 174.600 0.072 0.000 1.021 760 S CA 1.569 59.831 58.200 0.102 0.000 0.974 760 S CB -1.691 61.621 63.200 0.187 0.000 0.800 760 S HN 0.609 nan 8.310 nan 0.000 0.484 761 S N 0.864 116.625 115.700 0.103 0.000 2.370 761 S HA -0.199 4.274 4.470 0.004 0.000 0.226 761 S C 1.479 176.143 174.600 0.107 0.000 1.033 761 S CA 1.026 59.285 58.200 0.098 0.000 1.011 761 S CB -1.324 61.958 63.200 0.137 0.000 0.852 761 S HN 0.837 nan 8.310 nan 0.000 0.457 762 W N 1.736 123.039 121.300 0.005 0.000 2.338 762 W HA -0.093 4.568 4.660 0.003 0.000 0.304 762 W C 1.918 178.439 176.519 0.003 0.000 1.212 762 W CA 1.198 58.546 57.345 0.005 0.000 1.264 762 W CB -0.682 28.789 29.460 0.018 0.000 1.142 762 W HN 0.277 nan 8.180 nan 0.000 0.512 763 F N 0.837 120.702 119.950 -0.143 0.000 2.113 763 F HA -0.193 4.337 4.527 0.004 0.000 0.297 763 F C 2.092 177.652 175.800 -0.400 0.000 1.103 763 F CA 1.972 59.694 58.000 -0.464 0.000 1.248 763 F CB -0.642 38.233 39.000 -0.208 0.000 0.999 763 F HN -0.211 nan 8.300 nan 0.000 0.475 764 I N 0.772 121.241 120.570 -0.168 0.000 2.226 764 I HA -0.280 3.893 4.170 0.004 0.000 0.245 764 I C 1.992 177.937 176.117 -0.288 0.000 1.100 764 I CA 1.454 62.617 61.300 -0.229 0.000 1.374 764 I CB -1.479 36.426 38.000 -0.158 0.000 1.057 764 I HN 0.173 nan 8.210 nan 0.000 0.413 765 D N 0.300 120.543 120.400 -0.262 0.000 2.144 765 D HA -0.133 4.509 4.640 0.004 0.000 0.199 765 D C 2.403 178.490 176.300 -0.355 0.000 0.984 765 D CA 1.013 54.870 54.000 -0.238 0.000 0.834 765 D CB -0.380 40.329 40.800 -0.151 0.000 0.955 765 D HN 0.296 nan 8.370 nan 0.000 0.465 766 C N 0.371 119.325 119.300 -0.577 0.000 2.398 766 C HA -0.117 4.346 4.460 0.004 0.000 0.276 766 C C 2.956 177.618 174.990 -0.547 0.000 1.222 766 C CA 0.421 59.057 59.018 -0.636 0.000 1.746 766 C CB -0.870 26.360 27.740 -0.850 0.000 2.039 766 C HN 0.178 nan 8.230 nan 0.000 0.470 767 V N 0.656 120.242 119.914 -0.547 0.000 2.358 767 V HA -0.243 3.880 4.120 0.004 0.000 0.246 767 V C 2.463 178.396 176.094 -0.269 0.000 1.047 767 V CA 1.723 63.754 62.300 -0.447 0.000 1.035 767 V CB -0.558 31.011 31.823 -0.424 0.000 0.658 767 V HN 0.497 nan 8.190 nan 0.000 0.452 768 M N -0.307 119.154 119.600 -0.231 0.000 2.229 768 M HA -0.058 4.425 4.480 0.004 0.000 0.264 768 M C 2.067 178.300 176.300 -0.113 0.000 1.063 768 M CA 1.404 56.618 55.300 -0.145 0.000 1.114 768 M CB -0.956 31.573 32.600 -0.117 0.000 1.387 768 M HN 0.338 nan 8.290 nan 0.000 0.420 769 S N -0.703 114.913 115.700 -0.140 0.000 2.575 769 S HA 0.094 4.567 4.470 0.004 0.000 0.215 769 S C 0.348 174.916 174.600 -0.052 0.000 0.966 769 S CA -0.449 57.693 58.200 -0.098 0.000 0.911 769 S CB -0.361 62.765 63.200 -0.124 0.000 0.780 769 S HN 0.472 nan 8.310 nan 0.000 0.514 770 F N 2.521 122.303 119.950 -0.280 0.000 2.829 770 F HA -0.255 4.274 4.527 0.004 0.000 0.237 770 F C 0.104 175.710 175.800 -0.323 0.000 1.017 770 F CA 0.804 58.597 58.000 -0.345 0.000 0.882 770 F CB -0.903 37.918 39.000 -0.297 0.000 0.795 770 F HN 0.338 nan 8.300 nan 0.000 0.848 771 E N 1.778 121.678 120.200 -0.501 0.000 2.343 771 E HA 0.462 4.814 4.350 0.004 0.000 0.278 771 E C -1.571 174.786 176.600 -0.406 0.000 0.910 771 E CA -1.217 54.946 56.400 -0.394 0.000 0.757 771 E CB 1.267 30.853 29.700 -0.191 0.000 1.218 771 E HN 0.216 nan 8.360 nan 0.000 0.435 772 L N 5.639 126.694 121.223 -0.279 0.000 2.401 772 L HA 0.328 4.670 4.340 0.004 0.000 0.283 772 L C -1.155 175.716 176.870 0.001 0.000 1.151 772 L CA 0.124 54.893 54.840 -0.118 0.000 0.942 772 L CB -0.153 41.925 42.059 0.031 0.000 1.283 772 L HN 0.556 nan 8.230 nan 0.000 0.442 773 L N 6.876 128.097 121.223 -0.003 0.000 2.395 773 L HA 0.436 4.778 4.340 0.004 0.000 0.269 773 L C -1.758 175.305 176.870 0.323 0.000 1.133 773 L CA -1.838 53.070 54.840 0.113 0.000 0.812 773 L CB 0.470 42.554 42.059 0.042 0.000 1.125 773 L HN 0.456 nan 8.230 nan 0.000 0.452 774 P HA 0.110 nan 4.420 nan 0.000 0.274 774 P C 0.119 177.430 177.300 0.019 0.000 1.246 774 P CA -0.252 62.869 63.100 0.036 0.000 0.795 774 P CB 1.151 32.860 31.700 0.016 0.000 1.006 775 L N 0.505 121.609 121.223 -0.198 0.000 2.537 775 L HA 0.063 4.405 4.340 0.004 0.000 0.224 775 L C 1.538 178.395 176.870 -0.022 0.000 1.065 775 L CA 0.791 55.511 54.840 -0.199 0.000 0.860 775 L CB -0.307 41.507 42.059 -0.410 0.000 1.086 775 L HN 0.315 nan 8.230 nan 0.000 0.482 776 D N -1.534 118.877 120.400 0.017 0.000 2.366 776 D HA 0.042 4.685 4.640 0.004 0.000 0.205 776 D C 0.753 177.089 176.300 0.060 0.000 1.022 776 D CA 0.479 54.528 54.000 0.081 0.000 0.868 776 D CB 0.202 41.088 40.800 0.144 0.000 0.953 776 D HN 0.245 nan 8.370 nan 0.000 0.514 777 S N 0.000 115.728 115.700 0.047 0.000 2.498 777 S HA 0.000 4.472 4.470 0.004 0.000 0.327 777 S CA 0.000 58.228 58.200 0.046 0.000 1.107 777 S CB 0.000 63.229 63.200 0.048 0.000 0.593 777 S HN 0.000 nan 8.310 nan 0.000 0.517