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_A 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 YEDXXXXXXX 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 0.000 177.298 177.300 -0.003 0.000 1.155 569 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 569 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 570 L N 0.720 121.932 121.223 -0.018 0.000 2.326 570 L HA 0.610 4.955 4.340 0.009 0.000 0.278 570 L C -0.686 176.128 176.870 -0.094 0.000 1.092 570 L CA -0.689 54.136 54.840 -0.025 0.000 0.810 570 L CB 1.149 43.156 42.059 -0.086 0.000 1.153 570 L HN 0.025 nan 8.230 nan 0.000 0.439 571 V N 5.266 125.125 119.914 -0.091 0.000 2.482 571 V HA 0.406 4.531 4.120 0.009 0.000 0.295 571 V C -0.028 175.974 176.094 -0.153 0.000 1.026 571 V CA -0.414 61.739 62.300 -0.245 0.000 0.856 571 V CB 1.909 33.501 31.823 -0.386 0.000 1.001 571 V HN 0.526 nan 8.190 nan 0.000 0.424 572 L N 5.539 126.671 121.223 -0.152 0.000 2.334 572 L HA 0.694 5.039 4.340 0.009 0.000 0.275 572 L C -0.556 176.313 176.870 -0.001 0.000 1.036 572 L CA -0.622 54.207 54.840 -0.017 0.000 0.807 572 L CB 1.949 44.023 42.059 0.025 0.000 1.231 572 L HN 0.403 nan 8.230 nan 0.000 0.438 573 I N 0.537 121.160 120.570 0.088 0.000 2.752 573 I HA 0.497 4.672 4.170 0.009 0.000 0.295 573 I C -0.352 175.862 176.117 0.161 0.000 1.219 573 I CA -0.045 61.333 61.300 0.130 0.000 1.030 573 I CB 2.332 40.424 38.000 0.153 0.000 1.259 573 I HN 0.659 nan 8.210 nan 0.000 0.423 574 G N 2.969 111.862 108.800 0.156 0.000 2.389 574 G HA2 0.494 4.459 3.960 0.009 0.000 0.317 574 G HA3 0.494 4.459 3.960 0.009 0.000 0.317 574 G C -1.033 173.948 174.900 0.135 0.000 1.137 574 G CA -0.350 44.842 45.100 0.154 0.000 0.870 574 G HN 0.499 nan 8.290 nan 0.000 0.496 575 S N 0.229 116.000 115.700 0.119 0.000 2.707 575 S HA 0.527 5.002 4.470 0.009 0.000 0.312 575 S C 0.809 175.446 174.600 0.062 0.000 1.116 575 S CA 0.571 58.824 58.200 0.089 0.000 1.078 575 S CB 0.447 63.697 63.200 0.084 0.000 0.997 575 S HN 2.317 nan 8.310 nan 0.000 0.477 576 G N 3.373 112.200 108.800 0.045 0.000 2.160 576 G HA2 -0.200 3.765 3.960 0.009 0.000 0.251 576 G HA3 -0.200 3.765 3.960 0.009 0.000 0.251 576 G C -0.235 174.664 174.900 -0.001 0.000 1.008 576 G CA 0.216 45.329 45.100 0.021 0.000 0.724 576 G HN 0.710 nan 8.290 nan 0.000 0.514 577 L N 1.408 122.634 121.223 0.006 0.000 2.417 577 L HA 0.600 4.945 4.340 0.009 0.000 0.268 577 L C 1.471 178.313 176.870 -0.046 0.000 1.158 577 L CA 0.179 54.996 54.840 -0.037 0.000 0.819 577 L CB 1.233 43.300 42.059 0.013 0.000 1.112 577 L HN 0.567 nan 8.230 nan 0.000 0.458 578 S N 0.994 116.637 115.700 -0.096 0.000 2.655 578 S HA 0.234 4.710 4.470 0.009 0.000 0.265 578 S C 1.295 175.870 174.600 -0.042 0.000 1.240 578 S CA -0.035 58.123 58.200 -0.069 0.000 0.986 578 S CB 0.738 63.882 63.200 -0.092 0.000 0.985 578 S HN 0.555 nan 8.310 nan 0.000 0.562 579 S N 0.507 116.193 115.700 -0.024 0.000 2.359 579 S HA -0.181 4.294 4.470 0.009 0.000 0.223 579 S C 1.802 176.403 174.600 0.002 0.000 1.039 579 S CA 1.648 59.844 58.200 -0.005 0.000 1.042 579 S CB -0.796 62.402 63.200 -0.003 0.000 0.915 579 S HN 0.858 nan 8.310 nan 0.000 0.439 580 E N 0.751 120.947 120.200 -0.008 0.000 2.110 580 E HA -0.197 4.158 4.350 0.009 0.000 0.193 580 E C 2.250 178.874 176.600 0.041 0.000 0.988 580 E CA 0.972 57.379 56.400 0.012 0.000 0.804 580 E CB -0.057 29.646 29.700 0.005 0.000 0.745 580 E HN 0.567 nan 8.360 nan 0.000 0.458 581 Q N -0.070 119.719 119.800 -0.019 0.000 2.079 581 Q HA -0.202 4.143 4.340 0.009 0.000 0.200 581 Q C 2.255 178.349 176.000 0.157 0.000 0.974 581 Q CA 1.399 57.206 55.803 0.006 0.000 0.840 581 Q CB -0.074 28.436 28.738 -0.379 0.000 0.898 581 Q HN 0.387 nan 8.270 nan 0.000 0.430 582 Q N 0.686 120.532 119.800 0.078 0.000 2.124 582 Q HA -0.158 4.187 4.340 0.009 0.000 0.202 582 Q C 1.920 177.969 176.000 0.081 0.000 0.977 582 Q CA 1.140 56.996 55.803 0.087 0.000 0.850 582 Q CB -0.007 28.764 28.738 0.056 0.000 0.901 582 Q HN 0.245 nan 8.270 nan 0.000 0.429 583 K N 0.390 120.829 120.400 0.066 0.000 2.002 583 K HA -0.086 4.239 4.320 0.009 0.000 0.209 583 K C 2.094 178.726 176.600 0.053 0.000 1.048 583 K CA 1.389 57.705 56.287 0.049 0.000 0.930 583 K CB -0.089 32.433 32.500 0.036 0.000 0.714 583 K HN 0.169 nan 8.250 nan 0.000 0.438 584 M N 0.476 120.129 119.600 0.088 0.000 2.144 584 M HA -0.214 4.271 4.480 0.009 0.000 0.260 584 M C 2.215 178.530 176.300 0.026 0.000 1.067 584 M CA 1.267 56.609 55.300 0.069 0.000 1.095 584 M CB -0.317 32.380 32.600 0.162 0.000 1.365 584 M HN 0.126 nan 8.290 nan 0.000 0.406 585 L N -0.175 121.102 121.223 0.090 0.000 2.056 585 L HA -0.110 4.236 4.340 0.009 0.000 0.207 585 L C 2.417 179.297 176.870 0.018 0.000 1.078 585 L CA 1.803 56.679 54.840 0.060 0.000 0.749 585 L CB -0.626 41.516 42.059 0.139 0.000 0.901 585 L HN 0.145 nan 8.230 nan 0.000 0.433 586 S N -0.415 115.303 115.700 0.029 0.000 2.359 586 S HA -0.201 4.274 4.470 0.009 0.000 0.224 586 S C 1.764 176.353 174.600 -0.018 0.000 1.035 586 S CA 1.528 59.735 58.200 0.011 0.000 1.018 586 S CB -0.375 62.837 63.200 0.021 0.000 0.876 586 S HN 0.538 nan 8.310 nan 0.000 0.448 587 E N 0.579 120.764 120.200 -0.024 0.000 2.085 587 E HA -0.168 4.187 4.350 0.009 0.000 0.194 587 E C 2.114 178.665 176.600 -0.083 0.000 0.994 587 E CA 0.986 57.358 56.400 -0.047 0.000 0.801 587 E CB -0.293 29.380 29.700 -0.045 0.000 0.743 587 E HN 0.283 nan 8.360 nan 0.000 0.453 588 L N 1.020 122.178 121.223 -0.109 0.000 2.056 588 L HA -0.070 4.275 4.340 0.009 0.000 0.207 588 L C 2.244 179.027 176.870 -0.144 0.000 1.078 588 L CA 1.927 56.663 54.840 -0.173 0.000 0.749 588 L CB -0.673 41.235 42.059 -0.252 0.000 0.901 588 L HN 0.001 nan 8.230 nan 0.000 0.433 589 A N -1.033 121.730 122.820 -0.095 0.000 1.940 589 A HA -0.156 4.169 4.320 0.009 0.000 0.219 589 A C 2.258 179.798 177.584 -0.073 0.000 1.176 589 A CA 2.015 54.005 52.037 -0.078 0.000 0.631 589 A CB -1.120 17.850 19.000 -0.049 0.000 0.814 589 A HN 0.319 nan 8.150 nan 0.000 0.446 590 V N 0.072 119.948 119.914 -0.063 0.000 2.255 590 V HA -0.299 3.826 4.120 0.009 0.000 0.247 590 V C 2.420 178.472 176.094 -0.070 0.000 1.051 590 V CA 2.205 64.472 62.300 -0.055 0.000 1.018 590 V CB -0.699 31.096 31.823 -0.046 0.000 0.641 590 V HN 0.584 nan 8.190 nan 0.000 0.445 591 I N -0.568 119.947 120.570 -0.092 0.000 2.226 591 I HA -0.235 3.940 4.170 0.009 0.000 0.245 591 I C 2.099 178.151 176.117 -0.108 0.000 1.100 591 I CA 1.610 62.847 61.300 -0.104 0.000 1.374 591 I CB -0.159 37.761 38.000 -0.132 0.000 1.057 591 I HN 0.246 nan 8.210 nan 0.000 0.413 592 L N 0.005 121.154 121.223 -0.124 0.000 2.554 592 L HA 0.006 4.352 4.340 0.009 0.000 0.226 592 L C 0.329 177.149 176.870 -0.084 0.000 1.137 592 L CA 0.226 54.996 54.840 -0.116 0.000 0.863 592 L CB -0.264 41.709 42.059 -0.144 0.000 0.985 592 L HN 0.200 nan 8.230 nan 0.000 0.451 593 K N 0.234 120.589 120.400 -0.074 0.000 3.372 593 K HA -0.156 4.169 4.320 0.009 0.000 0.272 593 K C -0.303 176.261 176.600 -0.059 0.000 1.037 593 K CA 0.351 56.604 56.287 -0.057 0.000 0.777 593 K CB -1.290 31.183 32.500 -0.045 0.000 1.347 593 K HN 0.389 nan 8.250 nan 0.000 0.460 594 A N 0.656 123.433 122.820 -0.071 0.000 2.430 594 A HA 0.679 5.004 4.320 0.009 0.000 0.300 594 A C -0.440 177.091 177.584 -0.089 0.000 1.124 594 A CA -0.864 51.122 52.037 -0.086 0.000 0.766 594 A CB 1.118 20.055 19.000 -0.106 0.000 1.328 594 A HN 0.069 nan 8.150 nan 0.000 0.424 595 K N 1.103 121.424 120.400 -0.133 0.000 2.270 595 K HA 0.232 4.558 4.320 0.009 0.000 0.276 595 K C -0.643 175.846 176.600 -0.185 0.000 1.023 595 K CA -0.013 56.175 56.287 -0.166 0.000 0.955 595 K CB 1.024 33.334 32.500 -0.317 0.000 0.975 595 K HN 0.608 nan 8.250 nan 0.000 0.471 596 K N 3.781 124.135 120.400 -0.077 0.000 2.425 596 K HA 0.196 4.521 4.320 0.009 0.000 0.259 596 K C -1.028 175.653 176.600 0.135 0.000 0.978 596 K CA -0.565 55.712 56.287 -0.016 0.000 0.883 596 K CB 0.594 33.110 32.500 0.026 0.000 1.110 596 K HN 0.282 nan 8.250 nan 0.000 0.436 597 Y N 0.688 120.992 120.300 0.007 0.000 2.374 597 Y HA 0.102 4.658 4.550 0.009 0.000 0.322 597 Y C 1.900 177.816 175.900 0.027 0.000 1.275 597 Y CA -0.759 57.343 58.100 0.004 0.000 1.307 597 Y CB 1.520 39.964 38.460 -0.027 0.000 1.282 597 Y HN 0.681 nan 8.280 nan 0.000 0.509 598 T N -3.011 111.653 114.554 0.183 0.000 3.018 598 T HA 0.147 4.503 4.350 0.009 0.000 0.246 598 T C 0.035 174.801 174.700 0.110 0.000 1.026 598 T CA -0.037 62.133 62.100 0.116 0.000 1.081 598 T CB -0.080 68.829 68.868 0.068 0.000 0.970 598 T HN 0.599 nan 8.240 nan 0.000 0.475 599 E N 0.493 120.740 120.200 0.078 0.000 2.207 599 E HA 0.549 4.904 4.350 0.009 0.000 0.270 599 E C -1.325 175.360 176.600 0.142 0.000 0.927 599 E CA -1.222 55.232 56.400 0.091 0.000 0.799 599 E CB 1.202 30.918 29.700 0.026 0.000 1.172 599 E HN 0.165 nan 8.360 nan 0.000 0.404 600 F N 3.428 123.419 119.950 0.067 0.000 2.443 600 F HA 0.189 4.722 4.527 0.010 0.000 0.353 600 F C -0.228 175.618 175.800 0.075 0.000 1.101 600 F CA 0.294 58.352 58.000 0.096 0.000 1.226 600 F CB 0.625 39.664 39.000 0.065 0.000 1.140 600 F HN 0.663 nan 8.300 nan 0.000 0.557 601 D N 1.554 121.810 120.400 -0.240 0.000 2.610 601 D HA 0.145 4.791 4.640 0.009 0.000 0.271 601 D C 0.164 176.302 176.300 -0.270 0.000 1.174 601 D CA -0.202 53.767 54.000 -0.052 0.000 0.949 601 D CB 1.027 41.824 40.800 -0.005 0.000 1.430 601 D HN 0.387 nan 8.370 nan 0.000 0.467 602 S N -1.327 114.377 115.700 0.006 0.000 2.507 602 S HA -0.149 4.327 4.470 0.009 0.000 0.235 602 S C 1.631 176.203 174.600 -0.046 0.000 0.988 602 S CA 1.453 59.675 58.200 0.037 0.000 0.944 602 S CB -1.135 62.118 63.200 0.088 0.000 0.762 602 S HN 0.714 nan 8.310 nan 0.000 0.526 603 T N -0.508 114.010 114.554 -0.060 0.000 3.085 603 T HA 0.187 4.543 4.350 0.009 0.000 0.263 603 T C 0.621 175.246 174.700 -0.125 0.000 1.127 603 T CA -0.080 61.993 62.100 -0.045 0.000 1.103 603 T CB -0.701 68.186 68.868 0.032 0.000 0.921 603 T HN 0.176 nan 8.240 nan 0.000 0.510 604 V N 3.463 123.217 119.914 -0.266 0.000 2.599 604 V HA 0.172 4.298 4.120 0.009 0.000 0.300 604 V C 1.867 177.888 176.094 -0.122 0.000 1.034 604 V CA 0.975 63.092 62.300 -0.305 0.000 1.115 604 V CB 0.846 32.269 31.823 -0.667 0.000 0.934 604 V HN 0.762 nan 8.190 nan 0.000 0.485 605 T N 0.843 115.397 114.554 0.001 0.000 2.999 605 T HA 0.197 4.553 4.350 0.009 0.000 0.247 605 T C 0.324 175.058 174.700 0.058 0.000 1.012 605 T CA 0.101 62.256 62.100 0.091 0.000 1.048 605 T CB 0.152 69.172 68.868 0.254 0.000 1.020 605 T HN 0.650 nan 8.240 nan 0.000 0.478 606 H N 0.327 119.413 119.070 0.027 0.000 2.689 606 H HA 0.711 5.273 4.556 0.009 0.000 0.346 606 H C -1.333 174.015 175.328 0.034 0.000 1.037 606 H CA -0.767 55.292 56.048 0.017 0.000 1.234 606 H CB 2.008 31.712 29.762 -0.098 0.000 1.572 606 H HN 0.055 nan 8.280 nan 0.000 0.524 607 V N 4.070 124.070 119.914 0.144 0.000 2.417 607 V HA 0.342 4.468 4.120 0.009 0.000 0.291 607 V C -0.196 175.974 176.094 0.127 0.000 1.024 607 V CA -0.816 61.577 62.300 0.154 0.000 0.861 607 V CB 1.701 33.621 31.823 0.161 0.000 0.985 607 V HN 0.506 nan 8.190 nan 0.000 0.436 608 V N 5.545 125.560 119.914 0.169 0.000 2.427 608 V HA 0.479 4.604 4.120 0.009 0.000 0.286 608 V C 0.063 176.278 176.094 0.201 0.000 1.034 608 V CA -0.518 61.906 62.300 0.206 0.000 0.893 608 V CB 1.839 33.843 31.823 0.301 0.000 0.982 608 V HN 0.603 nan 8.190 nan 0.000 0.452 609 V N 6.945 126.976 119.914 0.194 0.000 2.732 609 V HA 0.427 4.553 4.120 0.009 0.000 0.310 609 V C -1.585 174.617 176.094 0.180 0.000 1.053 609 V CA -1.744 60.644 62.300 0.147 0.000 0.957 609 V CB 2.727 34.612 31.823 0.103 0.000 1.018 609 V HN 0.775 nan 8.190 nan 0.000 0.452 610 P HA 0.119 nan 4.420 nan 0.000 0.222 610 P C 0.523 177.842 177.300 0.033 0.000 1.153 610 P CA 0.960 64.052 63.100 -0.014 0.000 0.798 610 P CB 0.299 31.957 31.700 -0.070 0.000 0.796 611 G N 0.319 109.168 108.800 0.082 0.000 3.356 611 G HA2 0.279 4.244 3.960 0.009 0.000 0.178 611 G HA3 0.279 4.244 3.960 0.009 0.000 0.178 611 G C -0.824 174.150 174.900 0.123 0.000 1.130 611 G CA -0.058 45.099 45.100 0.095 0.000 0.800 611 G HN 0.110 nan 8.290 nan 0.000 0.669 612 D N -0.356 120.097 120.400 0.088 0.000 2.538 612 D HA 0.549 5.195 4.640 0.009 0.000 0.231 612 D C 0.292 176.625 176.300 0.056 0.000 1.229 612 D CA 0.010 54.060 54.000 0.083 0.000 0.828 612 D CB 0.643 41.487 40.800 0.074 0.000 1.035 612 D HN 0.494 nan 8.370 nan 0.000 0.495 613 A N -0.020 122.830 122.820 0.050 0.000 2.371 613 A HA 0.603 4.928 4.320 0.009 0.000 0.311 613 A C -0.574 177.025 177.584 0.026 0.000 1.068 613 A CA -0.930 51.125 52.037 0.030 0.000 0.744 613 A CB 1.998 21.011 19.000 0.022 0.000 1.239 613 A HN 0.152 nan 8.150 nan 0.000 0.435 614 V N 2.355 122.275 119.914 0.011 0.000 2.655 614 V HA 0.229 4.355 4.120 0.009 0.000 0.300 614 V C 0.061 176.153 176.094 -0.003 0.000 1.044 614 V CA 0.582 62.881 62.300 -0.001 0.000 1.095 614 V CB 0.827 32.637 31.823 -0.022 0.000 0.952 614 V HN 0.953 nan 8.190 nan 0.000 0.485 615 Q N 3.336 123.135 119.800 -0.002 0.000 2.301 615 Q HA 0.407 4.753 4.340 0.009 0.000 0.267 615 Q C 0.345 176.338 176.000 -0.012 0.000 1.035 615 Q CA -0.190 55.612 55.803 -0.000 0.000 0.856 615 Q CB 1.823 30.568 28.738 0.012 0.000 1.337 615 Q HN 0.893 nan 8.270 nan 0.000 0.450 616 S N -0.835 114.863 115.700 -0.002 0.000 2.767 616 S HA 0.044 4.519 4.470 0.009 0.000 0.253 616 S C 0.402 175.011 174.600 0.015 0.000 1.082 616 S CA -0.559 57.641 58.200 -0.000 0.000 1.148 616 S CB -0.832 62.382 63.200 0.024 0.000 0.808 616 S HN 0.623 nan 8.310 nan 0.000 0.466 617 T N -1.001 113.555 114.554 0.003 0.000 2.904 617 T HA 0.434 4.789 4.350 0.009 0.000 0.290 617 T C 1.028 175.714 174.700 -0.023 0.000 1.018 617 T CA -0.869 61.235 62.100 0.007 0.000 1.075 617 T CB 0.994 69.870 68.868 0.015 0.000 0.986 617 T HN 0.098 nan 8.240 nan 0.000 0.523 618 L N 1.675 122.887 121.223 -0.019 0.000 2.043 618 L HA -0.065 4.281 4.340 0.009 0.000 0.212 618 L C 2.515 179.307 176.870 -0.131 0.000 1.075 618 L CA 1.885 56.689 54.840 -0.060 0.000 0.752 618 L CB -0.896 41.145 42.059 -0.030 0.000 0.891 618 L HN 0.801 nan 8.230 nan 0.000 0.432 619 K N -1.750 118.609 120.400 -0.068 0.000 2.026 619 K HA -0.194 4.131 4.320 0.009 0.000 0.208 619 K C 2.290 178.818 176.600 -0.120 0.000 1.048 619 K CA 1.550 57.803 56.287 -0.057 0.000 0.929 619 K CB -0.721 31.840 32.500 0.103 0.000 0.713 619 K HN 0.473 nan 8.250 nan 0.000 0.439 620 C N 1.140 120.403 119.300 -0.062 0.000 2.432 620 C HA -0.072 4.394 4.460 0.009 0.000 0.277 620 C C 2.630 177.535 174.990 -0.141 0.000 1.249 620 C CA 0.807 59.788 59.018 -0.063 0.000 1.725 620 C CB -0.628 27.093 27.740 -0.031 0.000 2.028 620 C HN 0.440 nan 8.230 nan 0.000 0.477 621 M N -0.065 119.436 119.600 -0.164 0.000 2.117 621 M HA -0.131 4.354 4.480 0.009 0.000 0.262 621 M C 2.068 178.209 176.300 -0.265 0.000 1.065 621 M CA 1.783 56.971 55.300 -0.186 0.000 1.114 621 M CB -0.497 32.011 32.600 -0.152 0.000 1.361 621 M HN 0.374 nan 8.290 nan 0.000 0.408 622 L N -0.541 120.426 121.223 -0.426 0.000 2.093 622 L HA -0.105 4.240 4.340 0.009 0.000 0.208 622 L C 2.700 179.161 176.870 -0.682 0.000 1.085 622 L CA 1.183 55.614 54.840 -0.682 0.000 0.755 622 L CB -1.220 40.106 42.059 -1.223 0.000 0.904 622 L HN 0.401 nan 8.230 nan 0.000 0.435 623 G N 0.526 109.000 108.800 -0.544 0.000 2.446 623 G HA2 -0.240 3.725 3.960 0.009 0.000 0.217 623 G HA3 -0.240 3.725 3.960 0.009 0.000 0.217 623 G C 1.581 176.425 174.900 -0.094 0.000 1.168 623 G CA 0.803 45.877 45.100 -0.043 0.000 0.771 623 G HN 0.273 nan 8.290 nan 0.000 0.551 624 I N 0.434 120.911 120.570 -0.156 0.000 2.163 624 I HA -0.156 4.020 4.170 0.009 0.000 0.243 624 I C 2.668 178.669 176.117 -0.193 0.000 1.085 624 I CA 0.842 62.029 61.300 -0.188 0.000 1.347 624 I CB -0.216 37.689 38.000 -0.158 0.000 1.044 624 I HN 0.121 nan 8.210 nan 0.000 0.408 625 L N 0.165 121.300 121.223 -0.146 0.000 2.275 625 L HA -0.155 4.190 4.340 0.009 0.000 0.215 625 L C 1.397 178.225 176.870 -0.071 0.000 1.119 625 L CA 1.317 56.102 54.840 -0.092 0.000 0.790 625 L CB -0.602 41.396 42.059 -0.102 0.000 0.919 625 L HN 0.304 nan 8.230 nan 0.000 0.443 626 N N -0.333 118.332 118.700 -0.059 0.000 2.336 626 N HA 0.101 4.846 4.740 0.009 0.000 0.189 626 N C 0.984 176.440 175.510 -0.090 0.000 1.113 626 N CA 0.613 53.661 53.050 -0.003 0.000 0.858 626 N CB 0.603 39.190 38.487 0.167 0.000 0.970 626 N HN 0.273 nan 8.380 nan 0.000 0.471 627 G N 0.389 109.072 108.800 -0.194 0.000 2.221 627 G HA2 -0.305 3.660 3.960 0.009 0.000 0.265 627 G HA3 -0.305 3.660 3.960 0.009 0.000 0.265 627 G C 0.135 174.831 174.900 -0.339 0.000 1.041 627 G CA -0.054 44.855 45.100 -0.319 0.000 0.807 627 G HN 0.368 nan 8.290 nan 0.000 0.502 628 C N -0.996 118.164 119.300 -0.232 0.000 2.649 628 C HA 0.466 4.932 4.460 0.009 0.000 0.377 628 C C 1.221 176.008 174.990 -0.339 0.000 1.321 628 C CA -0.650 58.230 59.018 -0.230 0.000 2.368 628 C CB -0.143 27.587 27.740 -0.016 0.000 2.597 628 C HN 0.478 nan 8.230 nan 0.000 0.678 629 W N 1.929 123.026 121.300 -0.339 0.000 2.308 629 W HA 0.382 5.048 4.660 0.009 0.000 0.324 629 W C -0.055 176.306 176.519 -0.264 0.000 1.387 629 W CA -0.268 56.850 57.345 -0.378 0.000 1.250 629 W CB 0.124 29.188 29.460 -0.659 0.000 1.257 629 W HN 0.254 nan 8.180 nan 0.000 0.554 630 I N 6.118 126.708 120.570 0.035 0.000 2.354 630 I HA 0.352 4.527 4.170 0.009 0.000 0.286 630 I C -0.386 175.749 176.117 0.030 0.000 1.007 630 I CA -0.971 60.341 61.300 0.020 0.000 1.167 630 I CB 0.296 38.291 38.000 -0.009 0.000 1.320 630 I HN 0.268 nan 8.210 nan 0.000 0.458 631 L N 5.587 126.818 121.223 0.014 0.000 2.362 631 L HA 0.495 4.841 4.340 0.009 0.000 0.271 631 L C 0.389 177.331 176.870 0.120 0.000 1.002 631 L CA -1.022 53.821 54.840 0.004 0.000 0.818 631 L CB 2.041 43.951 42.059 -0.249 0.000 1.298 631 L HN 0.450 nan 8.230 nan 0.000 0.420 632 K N 0.929 121.433 120.400 0.173 0.000 2.469 632 K HA -0.039 4.287 4.320 0.009 0.000 0.274 632 K C 0.655 177.432 176.600 0.294 0.000 0.983 632 K CA 0.006 56.431 56.287 0.230 0.000 0.974 632 K CB 0.642 33.284 32.500 0.236 0.000 0.913 632 K HN 0.431 nan 8.250 nan 0.000 0.493 633 F N 2.221 122.262 119.950 0.152 0.000 2.269 633 F HA -0.173 4.359 4.527 0.009 0.000 0.301 633 F C 2.032 177.910 175.800 0.130 0.000 1.082 633 F CA 1.484 59.567 58.000 0.138 0.000 1.360 633 F CB 0.009 39.063 39.000 0.090 0.000 1.041 633 F HN 0.670 nan 8.300 nan 0.000 0.512 634 E N -0.380 119.915 120.200 0.160 0.000 2.209 634 E HA -0.291 4.064 4.350 0.009 0.000 0.196 634 E C 1.843 178.410 176.600 -0.054 0.000 0.993 634 E CA 1.587 58.040 56.400 0.087 0.000 0.819 634 E CB -0.700 29.140 29.700 0.233 0.000 0.745 634 E HN 0.598 nan 8.360 nan 0.000 0.477 635 W N -0.120 121.008 121.300 -0.287 0.000 2.318 635 W HA -0.270 4.395 4.660 0.009 0.000 0.313 635 W C 1.878 178.041 176.519 -0.595 0.000 1.221 635 W CA 2.061 58.948 57.345 -0.764 0.000 1.266 635 W CB -0.623 28.509 29.460 -0.546 0.000 1.150 635 W HN -0.043 nan 8.180 nan 0.000 0.496 636 V N 1.074 120.658 119.914 -0.550 0.000 2.255 636 V HA -0.350 3.775 4.120 0.009 0.000 0.247 636 V C 2.365 178.054 176.094 -0.676 0.000 1.051 636 V CA 2.534 64.381 62.300 -0.755 0.000 1.018 636 V CB -1.081 30.265 31.823 -0.795 0.000 0.641 636 V HN 0.126 nan 8.190 nan 0.000 0.445 637 K N 0.136 120.170 120.400 -0.609 0.000 2.044 637 K HA -0.189 4.136 4.320 0.009 0.000 0.210 637 K C 2.261 178.681 176.600 -0.301 0.000 1.049 637 K CA 1.725 57.798 56.287 -0.357 0.000 0.927 637 K CB -0.515 31.861 32.500 -0.206 0.000 0.713 637 K HN 0.489 nan 8.250 nan 0.000 0.443 638 A N 0.405 123.023 122.820 -0.336 0.000 1.930 638 A HA -0.169 4.156 4.320 0.009 0.000 0.217 638 A C 2.337 179.691 177.584 -0.383 0.000 1.175 638 A CA 1.452 53.320 52.037 -0.282 0.000 0.627 638 A CB -0.871 17.998 19.000 -0.218 0.000 0.815 638 A HN 0.439 nan 8.150 nan 0.000 0.443 639 C N -0.840 118.090 119.300 -0.616 0.000 2.453 639 C HA -0.018 4.447 4.460 0.009 0.000 0.277 639 C C 2.642 177.387 174.990 -0.407 0.000 1.262 639 C CA 0.970 59.615 59.018 -0.621 0.000 1.718 639 C CB -1.469 25.681 27.740 -0.982 0.000 2.031 639 C HN 0.638 nan 8.230 nan 0.000 0.480 640 L N 0.388 121.386 121.223 -0.376 0.000 2.042 640 L HA -0.193 4.153 4.340 0.009 0.000 0.210 640 L C 2.803 179.561 176.870 -0.187 0.000 1.076 640 L CA 1.626 56.314 54.840 -0.253 0.000 0.749 640 L CB -0.730 41.197 42.059 -0.221 0.000 0.893 640 L HN 0.353 nan 8.230 nan 0.000 0.432 641 R N 0.175 120.566 120.500 -0.182 0.000 2.094 641 R HA -0.200 4.146 4.340 0.009 0.000 0.239 641 R C 2.283 178.511 176.300 -0.119 0.000 1.137 641 R CA 1.807 57.830 56.100 -0.128 0.000 0.943 641 R CB -0.033 30.199 30.300 -0.113 0.000 0.850 641 R HN 0.076 nan 8.270 nan 0.000 0.433 642 R N 0.085 120.499 120.500 -0.144 0.000 2.280 642 R HA 0.150 4.495 4.340 0.009 0.000 0.195 642 R C 0.080 176.306 176.300 -0.124 0.000 0.935 642 R CA 0.318 56.347 56.100 -0.118 0.000 1.033 642 R CB 0.352 30.585 30.300 -0.111 0.000 0.964 642 R HN 0.147 nan 8.270 nan 0.000 0.489 643 K N -0.427 119.881 120.400 -0.154 0.000 3.069 643 K HA -0.166 4.159 4.320 0.009 0.000 0.267 643 K C -1.102 175.410 176.600 -0.146 0.000 1.082 643 K CA 0.714 56.913 56.287 -0.147 0.000 0.782 643 K CB -1.522 30.913 32.500 -0.107 0.000 1.230 643 K HN 0.021 nan 8.250 nan 0.000 0.488 644 V N -0.426 119.380 119.914 -0.178 0.000 3.078 644 V HA 0.195 4.320 4.120 0.009 0.000 0.311 644 V C 0.031 176.001 176.094 -0.207 0.000 1.138 644 V CA -1.118 61.091 62.300 -0.152 0.000 1.007 644 V CB 2.189 33.948 31.823 -0.106 0.000 1.045 644 V HN 0.341 nan 8.190 nan 0.000 0.432 645 C N 2.873 122.088 119.300 -0.141 0.000 2.492 645 C HA 0.371 4.836 4.460 0.009 0.000 0.362 645 C C 0.570 175.538 174.990 -0.037 0.000 1.207 645 C CA -0.337 58.617 59.018 -0.107 0.000 1.626 645 C CB -1.298 26.430 27.740 -0.021 0.000 2.239 645 C HN 0.902 nan 8.230 nan 0.000 0.547 646 E N 2.950 123.094 120.200 -0.094 0.000 2.384 646 E HA 0.031 4.386 4.350 0.009 0.000 0.266 646 E C 0.264 177.012 176.600 0.246 0.000 1.012 646 E CA 0.464 56.878 56.400 0.023 0.000 0.901 646 E CB 0.516 30.063 29.700 -0.255 0.000 0.967 646 E HN 0.771 nan 8.360 nan 0.000 0.435 647 Q N 3.856 123.763 119.800 0.178 0.000 2.292 647 Q HA -0.114 4.231 4.340 0.009 0.000 0.290 647 Q C 0.663 176.701 176.000 0.064 0.000 1.161 647 Q CA 0.015 55.865 55.803 0.079 0.000 0.974 647 Q CB 0.485 29.261 28.738 0.063 0.000 1.136 647 Q HN 0.607 nan 8.270 nan 0.000 0.398 648 E N 3.624 123.623 120.200 -0.334 0.000 2.204 648 E HA -0.288 4.067 4.350 0.009 0.000 0.194 648 E C 1.141 177.460 176.600 -0.467 0.000 0.989 648 E CA 1.210 57.194 56.400 -0.692 0.000 0.824 648 E CB -0.199 28.577 29.700 -1.541 0.000 0.756 648 E HN 0.844 nan 8.360 nan 0.000 0.477 649 E N 1.238 121.202 120.200 -0.394 0.000 2.187 649 E HA -0.211 4.144 4.350 0.009 0.000 0.199 649 E C 1.306 177.913 176.600 0.010 0.000 1.004 649 E CA 1.236 57.651 56.400 0.025 0.000 0.813 649 E CB 0.164 29.912 29.700 0.080 0.000 0.736 649 E HN 0.007 nan 8.360 nan 0.000 0.468 650 K N -0.508 119.870 120.400 -0.037 0.000 2.459 650 K HA -0.046 4.279 4.320 0.009 0.000 0.193 650 K C 0.427 176.772 176.600 -0.425 0.000 1.030 650 K CA 0.606 56.759 56.287 -0.222 0.000 1.026 650 K CB 0.178 32.493 32.500 -0.308 0.000 0.809 650 K HN 0.362 nan 8.250 nan 0.000 0.504 651 Y N 0.065 120.356 120.300 -0.016 0.000 2.626 651 Y HA 0.240 4.796 4.550 0.009 0.000 0.248 651 Y C 0.358 176.247 175.900 -0.019 0.000 1.147 651 Y CA -0.779 57.328 58.100 0.011 0.000 1.219 651 Y CB 0.570 39.078 38.460 0.080 0.000 1.279 651 Y HN -0.033 nan 8.280 nan 0.000 0.541 652 E N 1.787 122.044 120.200 0.096 0.000 2.360 652 E HA 0.134 4.489 4.350 0.009 0.000 0.269 652 E C -0.186 176.452 176.600 0.065 0.000 1.022 652 E CA -0.460 56.001 56.400 0.101 0.000 0.887 652 E CB 0.615 30.424 29.700 0.182 0.000 0.990 652 E HN 0.031 nan 8.360 nan 0.000 0.426 653 I N 7.010 127.610 120.570 0.050 0.000 2.598 653 I HA 0.049 4.224 4.170 0.009 0.000 0.284 653 I C -1.699 174.421 176.117 0.005 0.000 1.140 653 I CA -1.881 59.435 61.300 0.027 0.000 1.420 653 I CB -0.324 37.687 38.000 0.017 0.000 1.387 653 I HN 0.486 nan 8.210 nan 0.000 0.553 654 P HA 0.204 nan 4.420 nan 0.000 0.279 654 P C 0.274 177.560 177.300 -0.023 0.000 1.282 654 P CA -0.029 63.064 63.100 -0.010 0.000 0.788 654 P CB 1.345 33.042 31.700 -0.005 0.000 1.139 655 E N -0.950 119.234 120.200 -0.026 0.000 3.043 655 E HA -0.253 4.103 4.350 0.009 0.000 0.368 655 E C 1.580 178.155 176.600 -0.043 0.000 1.459 655 E CA 1.780 58.164 56.400 -0.027 0.000 1.337 655 E CB -2.207 27.479 29.700 -0.023 0.000 1.696 655 E HN 0.651 nan 8.360 nan 0.000 0.520 656 G N 2.589 111.364 108.800 -0.041 0.000 2.631 656 G HA2 -0.232 3.734 3.960 0.009 0.000 0.219 656 G HA3 -0.232 3.734 3.960 0.009 0.000 0.219 656 G C -1.073 173.746 174.900 -0.135 0.000 1.214 656 G CA 2.435 47.509 45.100 -0.043 0.000 0.785 656 G HN 0.351 nan 8.290 nan 0.000 0.596 657 P HA -0.090 nan 4.420 nan 0.000 0.215 657 P C 1.920 179.071 177.300 -0.249 0.000 1.157 657 P CA 1.507 64.491 63.100 -0.194 0.000 0.868 657 P CB -0.118 31.516 31.700 -0.111 0.000 0.788 658 R N -0.006 120.392 120.500 -0.169 0.000 2.073 658 R HA -0.111 4.235 4.340 0.009 0.000 0.234 658 R C 2.332 178.499 176.300 -0.222 0.000 1.134 658 R CA 1.491 57.492 56.100 -0.165 0.000 0.952 658 R CB -0.300 29.954 30.300 -0.077 0.000 0.850 658 R HN 0.037 nan 8.270 nan 0.000 0.433 659 R N -0.378 120.004 120.500 -0.196 0.000 2.091 659 R HA -0.110 4.236 4.340 0.009 0.000 0.238 659 R C 2.547 178.575 176.300 -0.453 0.000 1.136 659 R CA 1.670 57.662 56.100 -0.180 0.000 0.959 659 R CB -0.379 29.917 30.300 -0.007 0.000 0.856 659 R HN 0.214 nan 8.270 nan 0.000 0.437 660 S N 0.487 115.655 115.700 -0.887 0.000 2.368 660 S HA -0.131 4.345 4.470 0.009 0.000 0.224 660 S C 2.024 176.170 174.600 -0.756 0.000 1.029 660 S CA 0.906 58.214 58.200 -1.487 0.000 0.988 660 S CB -0.062 62.229 63.200 -1.515 0.000 0.838 660 S HN 0.251 nan 8.310 nan 0.000 0.462 661 R N 0.414 120.570 120.500 -0.574 0.000 2.080 661 R HA -0.043 4.302 4.340 0.009 0.000 0.236 661 R C 2.295 178.348 176.300 -0.411 0.000 1.137 661 R CA 1.739 57.522 56.100 -0.529 0.000 0.943 661 R CB -0.642 29.280 30.300 -0.630 0.000 0.846 661 R HN 0.462 nan 8.270 nan 0.000 0.431 662 L N 1.157 122.186 121.223 -0.323 0.000 2.131 662 L HA -0.196 4.149 4.340 0.009 0.000 0.210 662 L C 2.600 179.381 176.870 -0.148 0.000 1.092 662 L CA 1.347 56.067 54.840 -0.200 0.000 0.759 662 L CB -0.677 41.304 42.059 -0.130 0.000 0.903 662 L HN 0.409 nan 8.230 nan 0.000 0.435 663 N N 0.742 119.341 118.700 -0.168 0.000 2.084 663 N HA -0.251 4.494 4.740 0.009 0.000 0.190 663 N C 2.118 177.575 175.510 -0.088 0.000 1.030 663 N CA 1.485 54.502 53.050 -0.054 0.000 0.849 663 N CB 0.079 38.574 38.487 0.014 0.000 1.012 663 N HN 0.300 nan 8.380 nan 0.000 0.423 664 R N 1.003 121.397 120.500 -0.176 0.000 2.075 664 R HA -0.057 4.288 4.340 0.009 0.000 0.232 664 R C 1.829 178.046 176.300 -0.139 0.000 1.126 664 R CA 1.382 57.388 56.100 -0.157 0.000 0.963 664 R CB -0.104 30.069 30.300 -0.213 0.000 0.858 664 R HN 0.299 nan 8.270 nan 0.000 0.435 665 E N 0.188 120.288 120.200 -0.166 0.000 2.204 665 E HA -0.216 4.139 4.350 0.009 0.000 0.195 665 E C 1.661 178.211 176.600 -0.082 0.000 0.990 665 E CA 1.220 57.543 56.400 -0.128 0.000 0.821 665 E CB 0.091 29.704 29.700 -0.144 0.000 0.750 665 E HN 0.535 nan 8.360 nan 0.000 0.477 666 Q N -0.206 119.550 119.800 -0.074 0.000 2.360 666 Q HA 0.137 4.482 4.340 0.009 0.000 0.202 666 Q C 0.134 176.100 176.000 -0.057 0.000 0.915 666 Q CA -0.059 55.714 55.803 -0.050 0.000 0.943 666 Q CB 0.297 29.017 28.738 -0.029 0.000 1.064 666 Q HN 0.157 nan 8.270 nan 0.000 0.511 667 L N -0.083 121.100 121.223 -0.067 0.000 3.865 667 L HA -0.260 4.085 4.340 0.009 0.000 0.408 667 L C -0.446 176.369 176.870 -0.091 0.000 1.209 667 L CA 0.193 54.992 54.840 -0.068 0.000 0.940 667 L CB -1.827 40.199 42.059 -0.055 0.000 1.971 667 L HN 0.256 nan 8.230 nan 0.000 0.899 668 L N -0.311 120.849 121.223 -0.105 0.000 2.439 668 L HA 0.475 4.820 4.340 0.009 0.000 0.259 668 L C -1.404 175.366 176.870 -0.167 0.000 1.129 668 L CA -1.877 52.838 54.840 -0.209 0.000 0.803 668 L CB 0.338 42.274 42.059 -0.204 0.000 1.161 668 L HN -0.207 nan 8.230 nan 0.000 0.462 669 P HA 0.032 nan 4.420 nan 0.000 0.267 669 P C -0.907 176.488 177.300 0.158 0.000 1.200 669 P CA -0.053 62.983 63.100 -0.105 0.000 0.772 669 P CB 0.357 31.935 31.700 -0.203 0.000 0.855 670 K N 1.525 122.000 120.400 0.126 0.000 2.286 670 K HA 0.048 4.373 4.320 0.009 0.000 0.256 670 K C 1.430 178.045 176.600 0.024 0.000 0.999 670 K CA -0.459 55.893 56.287 0.109 0.000 0.908 670 K CB 0.084 32.614 32.500 0.050 0.000 0.981 670 K HN 0.432 nan 8.250 nan 0.000 0.500 671 L N 0.843 121.832 121.223 -0.390 0.000 2.021 671 L HA -0.226 4.119 4.340 0.009 0.000 0.215 671 L C 1.085 177.609 176.870 -0.578 0.000 1.074 671 L CA 1.826 56.015 54.840 -1.085 0.000 0.760 671 L CB -0.024 41.075 42.059 -1.600 0.000 0.889 671 L HN 0.559 nan 8.230 nan 0.000 0.433 672 F N -0.597 119.328 119.950 -0.041 0.000 2.639 672 F HA 0.194 4.725 4.527 0.008 0.000 0.300 672 F C 0.597 176.490 175.800 0.155 0.000 1.109 672 F CA -1.368 56.702 58.000 0.116 0.000 1.335 672 F CB -0.738 38.381 39.000 0.199 0.000 1.014 672 F HN 0.052 nan 8.300 nan 0.000 0.537 673 D N 0.073 120.623 120.400 0.250 0.000 2.488 673 D HA 0.330 4.975 4.640 0.009 0.000 0.238 673 D C 1.446 177.852 176.300 0.177 0.000 1.138 673 D CA 1.717 55.826 54.000 0.182 0.000 0.873 673 D CB 0.587 41.477 40.800 0.150 0.000 1.183 673 D HN 0.456 nan 8.370 nan 0.000 0.458 674 G N 2.270 111.124 108.800 0.089 0.000 2.184 674 G HA2 -0.282 3.683 3.960 0.009 0.000 0.264 674 G HA3 -0.282 3.683 3.960 0.009 0.000 0.264 674 G C 0.281 175.197 174.900 0.025 0.000 0.975 674 G CA 0.296 45.439 45.100 0.072 0.000 0.642 674 G HN 0.681 nan 8.290 nan 0.000 0.536 675 C N -0.134 119.174 119.300 0.013 0.000 2.391 675 C HA 0.840 5.306 4.460 0.009 0.000 0.339 675 C C -0.177 174.647 174.990 -0.276 0.000 1.205 675 C CA -1.066 57.971 59.018 0.031 0.000 1.937 675 C CB 0.609 28.503 27.740 0.257 0.000 2.341 675 C HN 0.321 nan 8.230 nan 0.000 0.516 676 Y N 0.234 120.470 120.300 -0.107 0.000 2.462 676 Y HA 0.707 5.261 4.550 0.008 0.000 0.346 676 Y C -0.418 175.301 175.900 -0.301 0.000 0.976 676 Y CA -0.788 57.289 58.100 -0.039 0.000 1.044 676 Y CB 1.100 39.582 38.460 0.037 0.000 1.230 676 Y HN 0.528 nan 8.280 nan 0.000 0.455 677 F N 2.071 122.213 119.950 0.320 0.000 2.539 677 F HA 0.362 4.893 4.527 0.007 0.000 0.318 677 F C -1.111 174.834 175.800 0.242 0.000 1.135 677 F CA -1.199 56.938 58.000 0.229 0.000 0.915 677 F CB 1.444 40.434 39.000 -0.017 0.000 1.176 677 F HN 0.383 nan 8.300 nan 0.000 0.440 678 Y N 4.490 124.967 120.300 0.295 0.000 2.328 678 Y HA 0.645 5.199 4.550 0.007 0.000 0.337 678 Y C -1.191 174.883 175.900 0.289 0.000 0.966 678 Y CA -1.158 57.089 58.100 0.246 0.000 1.136 678 Y CB 1.021 39.612 38.460 0.219 0.000 1.170 678 Y HN 0.480 nan 8.280 nan 0.000 0.470 679 L N 7.005 128.077 121.223 -0.252 0.000 2.295 679 L HA 0.162 4.507 4.340 0.009 0.000 0.288 679 L C -0.763 176.058 176.870 -0.083 0.000 1.079 679 L CA -0.348 54.471 54.840 -0.034 0.000 0.830 679 L CB 0.308 42.292 42.059 -0.125 0.000 1.200 679 L HN 0.711 nan 8.230 nan 0.000 0.438 680 W N 5.357 126.702 121.300 0.076 0.000 2.338 680 W HA 0.531 5.200 4.660 0.016 0.000 0.307 680 W C 0.866 177.375 176.519 -0.016 0.000 1.167 680 W CA 1.169 58.555 57.345 0.069 0.000 1.208 680 W CB 1.099 30.715 29.460 0.261 0.000 1.228 680 W HN 0.748 nan 8.180 nan 0.000 0.499 681 G N 2.878 111.281 108.800 -0.661 0.000 2.562 681 G HA2 -0.161 3.804 3.960 0.009 0.000 0.250 681 G HA3 -0.161 3.804 3.960 0.009 0.000 0.250 681 G C -0.107 174.528 174.900 -0.443 0.000 1.269 681 G CA -0.038 44.611 45.100 -0.753 0.000 0.919 681 G HN 1.155 nan 8.290 nan 0.000 0.574 682 T N -2.267 112.021 114.554 -0.444 0.000 2.945 682 T HA 0.750 5.105 4.350 0.009 0.000 0.286 682 T C -0.643 173.745 174.700 -0.519 0.000 1.025 682 T CA -0.517 61.405 62.100 -0.297 0.000 1.039 682 T CB 1.908 70.690 68.868 -0.144 0.000 1.068 682 T HN 0.978 nan 8.240 nan 0.000 0.497 683 F N 0.757 120.715 119.950 0.014 0.000 2.539 683 F HA 0.490 5.022 4.527 0.008 0.000 0.328 683 F C 1.140 176.940 175.800 -0.001 0.000 1.148 683 F CA -0.921 57.105 58.000 0.042 0.000 0.940 683 F CB 2.346 41.375 39.000 0.047 0.000 1.194 683 F HN 0.550 nan 8.300 nan 0.000 0.438 684 K N 1.202 121.663 120.400 0.102 0.000 2.391 684 K HA 0.169 4.494 4.320 0.009 0.000 0.197 684 K C 0.473 176.934 176.600 -0.232 0.000 1.087 684 K CA 0.425 56.669 56.287 -0.071 0.000 1.012 684 K CB 0.647 33.069 32.500 -0.129 0.000 0.925 684 K HN 0.769 nan 8.250 nan 0.000 0.547 685 H N -1.033 118.024 119.070 -0.022 0.000 2.800 685 H HA 0.156 4.718 4.556 0.009 0.000 0.257 685 H C -0.282 174.875 175.328 -0.284 0.000 0.967 685 H CA 0.167 56.103 56.048 -0.186 0.000 1.192 685 H CB 0.714 30.298 29.762 -0.296 0.000 1.441 685 H HN 0.083 nan 8.280 nan 0.000 0.461 686 H N 1.489 120.689 119.070 0.217 0.000 2.697 686 H HA 0.215 4.775 4.556 0.007 0.000 0.270 686 H C -2.519 172.848 175.328 0.064 0.000 1.188 686 H CA -2.437 53.680 56.048 0.115 0.000 1.322 686 H CB 0.675 30.495 29.762 0.097 0.000 1.405 686 H HN 0.141 nan 8.280 nan 0.000 0.502 687 P HA -0.119 nan 4.420 nan 0.000 0.265 687 P C 0.979 178.240 177.300 -0.066 0.000 1.187 687 P CA 0.025 63.157 63.100 0.054 0.000 0.766 687 P CB 1.479 33.194 31.700 0.024 0.000 0.820 688 K N 2.315 122.661 120.400 -0.090 0.000 2.044 688 K HA -0.272 4.053 4.320 0.009 0.000 0.210 688 K C 1.500 177.972 176.600 -0.213 0.000 1.049 688 K CA 2.170 58.290 56.287 -0.279 0.000 0.927 688 K CB -0.410 32.043 32.500 -0.078 0.000 0.713 688 K HN 0.371 nan 8.250 nan 0.000 0.443 689 D N 0.344 120.681 120.400 -0.105 0.000 2.149 689 D HA -0.160 4.485 4.640 0.009 0.000 0.198 689 D C 1.408 177.655 176.300 -0.088 0.000 0.990 689 D CA 1.492 55.444 54.000 -0.080 0.000 0.839 689 D CB -0.199 40.578 40.800 -0.039 0.000 0.948 689 D HN 0.341 nan 8.370 nan 0.000 0.460 690 N N -0.730 117.920 118.700 -0.084 0.000 2.142 690 N HA -0.077 4.669 4.740 0.009 0.000 0.186 690 N C 1.983 177.426 175.510 -0.112 0.000 1.023 690 N CA 0.576 53.585 53.050 -0.069 0.000 0.852 690 N CB 0.041 38.512 38.487 -0.027 0.000 0.998 690 N HN 0.233 nan 8.380 nan 0.000 0.424 691 L N 1.085 122.178 121.223 -0.216 0.000 2.046 691 L HA -0.148 4.198 4.340 0.009 0.000 0.208 691 L C 2.226 178.885 176.870 -0.350 0.000 1.077 691 L CA 0.950 55.570 54.840 -0.366 0.000 0.747 691 L CB -0.463 41.208 42.059 -0.647 0.000 0.896 691 L HN 0.183 nan 8.230 nan 0.000 0.432 692 I N -0.036 120.373 120.570 -0.269 0.000 2.163 692 I HA -0.321 3.855 4.170 0.009 0.000 0.243 692 I C 2.589 178.641 176.117 -0.108 0.000 1.085 692 I CA 1.513 62.704 61.300 -0.182 0.000 1.347 692 I CB -0.319 37.607 38.000 -0.124 0.000 1.044 692 I HN 0.218 nan 8.210 nan 0.000 0.408 693 K N 0.619 120.972 120.400 -0.078 0.000 2.103 693 K HA -0.156 4.169 4.320 0.009 0.000 0.207 693 K C 2.088 178.675 176.600 -0.021 0.000 1.048 693 K CA 1.304 57.570 56.287 -0.036 0.000 0.930 693 K CB -0.204 32.279 32.500 -0.030 0.000 0.716 693 K HN 0.305 nan 8.250 nan 0.000 0.444 694 L N 0.352 121.566 121.223 -0.015 0.000 2.056 694 L HA -0.164 4.181 4.340 0.009 0.000 0.207 694 L C 2.354 179.309 176.870 0.141 0.000 1.078 694 L CA 0.721 55.603 54.840 0.069 0.000 0.749 694 L CB -0.497 41.673 42.059 0.185 0.000 0.901 694 L HN -0.033 nan 8.230 nan 0.000 0.433 695 V N -0.222 119.700 119.914 0.013 0.000 2.252 695 V HA -0.335 3.791 4.120 0.009 0.000 0.249 695 V C 2.593 178.725 176.094 0.064 0.000 1.056 695 V CA 2.545 64.782 62.300 -0.105 0.000 1.022 695 V CB -0.834 30.778 31.823 -0.351 0.000 0.641 695 V HN 0.497 nan 8.190 nan 0.000 0.445 696 T N 0.306 114.881 114.554 0.036 0.000 2.708 696 T HA -0.166 4.189 4.350 0.009 0.000 0.266 696 T C 2.032 176.777 174.700 0.074 0.000 1.037 696 T CA 1.656 63.792 62.100 0.059 0.000 1.146 696 T CB -0.499 68.391 68.868 0.037 0.000 0.865 696 T HN 0.578 nan 8.240 nan 0.000 0.435 697 A N 1.222 124.079 122.820 0.062 0.000 1.972 697 A HA 0.138 4.463 4.320 0.009 0.000 0.219 697 A C 2.421 180.039 177.584 0.056 0.000 1.169 697 A CA 1.619 53.687 52.037 0.050 0.000 0.635 697 A CB -1.032 17.972 19.000 0.007 0.000 0.810 697 A HN 0.525 nan 8.150 nan 0.000 0.446 698 G N -2.066 106.801 108.800 0.113 0.000 3.026 698 G HA2 0.365 4.331 3.960 0.009 0.000 0.208 698 G HA3 0.365 4.331 3.960 0.009 0.000 0.208 698 G C 1.133 176.121 174.900 0.147 0.000 1.169 698 G CA 0.490 45.646 45.100 0.093 0.000 0.788 698 G HN 1.610 nan 8.290 nan 0.000 0.533 699 G N -1.200 107.691 108.800 0.150 0.000 2.162 699 G HA2 -0.049 3.916 3.960 0.009 0.000 0.260 699 G HA3 -0.049 3.916 3.960 0.009 0.000 0.260 699 G C 0.771 175.778 174.900 0.179 0.000 0.976 699 G CA 0.346 45.527 45.100 0.134 0.000 0.655 699 G HN 1.028 nan 8.290 nan 0.000 0.533 700 G N -1.242 107.721 108.800 0.271 0.000 2.580 700 G HA2 0.569 4.534 3.960 0.009 0.000 0.278 700 G HA3 0.569 4.534 3.960 0.009 0.000 0.278 700 G C -0.175 174.831 174.900 0.177 0.000 1.212 700 G CA -0.313 44.971 45.100 0.307 0.000 0.939 700 G HN 0.369 nan 8.290 nan 0.000 0.513 701 Q N -0.409 119.481 119.800 0.149 0.000 2.337 701 Q HA 0.302 4.647 4.340 0.009 0.000 0.266 701 Q C -0.640 175.525 176.000 0.276 0.000 1.023 701 Q CA -0.790 55.099 55.803 0.143 0.000 0.829 701 Q CB 2.607 31.378 28.738 0.055 0.000 1.306 701 Q HN 0.281 nan 8.270 nan 0.000 0.449 702 I N 3.541 124.241 120.570 0.216 0.000 2.371 702 I HA 0.214 4.389 4.170 0.009 0.000 0.290 702 I C 0.112 176.377 176.117 0.247 0.000 1.028 702 I CA -0.250 61.178 61.300 0.212 0.000 1.345 702 I CB 0.564 38.627 38.000 0.104 0.000 1.407 702 I HN 0.439 nan 8.210 nan 0.000 0.501 703 L N 5.948 127.352 121.223 0.302 0.000 2.292 703 L HA 0.214 4.560 4.340 0.009 0.000 0.284 703 L C 1.415 178.484 176.870 0.332 0.000 1.065 703 L CA -0.197 54.827 54.840 0.307 0.000 0.806 703 L CB 1.450 43.709 42.059 0.333 0.000 1.175 703 L HN 0.704 nan 8.230 nan 0.000 0.431 704 S N 2.117 117.965 115.700 0.247 0.000 2.501 704 S HA 0.131 4.606 4.470 0.009 0.000 0.220 704 S C 0.657 175.445 174.600 0.313 0.000 0.997 704 S CA -0.200 58.141 58.200 0.234 0.000 0.919 704 S CB 0.090 63.374 63.200 0.140 0.000 0.778 704 S HN 0.628 nan 8.310 nan 0.000 0.523 705 R N 1.111 121.753 120.500 0.237 0.000 2.686 705 R HA 0.458 4.803 4.340 0.009 0.000 0.286 705 R C -1.053 175.044 176.300 -0.338 0.000 0.969 705 R CA -0.854 55.276 56.100 0.050 0.000 0.898 705 R CB 1.387 31.687 30.300 0.001 0.000 1.183 705 R HN 0.098 nan 8.270 nan 0.000 0.456 706 K N 3.680 123.601 120.400 -0.798 0.000 2.453 706 K HA 0.054 4.380 4.320 0.009 0.000 0.280 706 K C -1.909 174.429 176.600 -0.436 0.000 1.045 706 K CA -1.032 54.597 56.287 -1.096 0.000 1.059 706 K CB 0.360 32.462 32.500 -0.663 0.000 0.901 706 K HN 0.271 nan 8.250 nan 0.000 0.475 707 P HA 0.005 nan 4.420 nan 0.000 0.266 707 P C -1.312 175.897 177.300 -0.151 0.000 1.215 707 P CA 0.169 63.165 63.100 -0.173 0.000 0.763 707 P CB 0.476 32.103 31.700 -0.121 0.000 0.806 708 K N 6.449 126.773 120.400 -0.128 0.000 2.250 708 K HA 0.151 4.476 4.320 0.009 0.000 0.285 708 K C -1.225 175.312 176.600 -0.104 0.000 1.097 708 K CA -1.583 54.640 56.287 -0.106 0.000 0.913 708 K CB 0.707 33.155 32.500 -0.086 0.000 1.179 708 K HN 0.362 nan 8.250 nan 0.000 0.462 709 P HA -0.197 nan 4.420 nan 0.000 0.218 709 P C 0.272 177.512 177.300 -0.101 0.000 1.149 709 P CA 1.321 64.349 63.100 -0.120 0.000 0.817 709 P CB 0.276 31.895 31.700 -0.135 0.000 0.785 710 D N -0.526 119.823 120.400 -0.085 0.000 2.339 710 D HA -0.019 4.626 4.640 0.009 0.000 0.217 710 D C 0.604 176.867 176.300 -0.061 0.000 1.050 710 D CA 0.082 54.040 54.000 -0.071 0.000 0.856 710 D CB -0.478 40.285 40.800 -0.063 0.000 0.922 710 D HN 0.157 nan 8.370 nan 0.000 0.518 711 S N -0.209 115.451 115.700 -0.065 0.000 2.585 711 S HA 0.214 4.689 4.470 0.009 0.000 0.277 711 S C 0.455 175.020 174.600 -0.057 0.000 1.241 711 S CA -0.665 57.501 58.200 -0.057 0.000 1.041 711 S CB 1.865 65.031 63.200 -0.057 0.000 0.987 711 S HN -0.234 nan 8.310 nan 0.000 0.512 712 D N 1.905 122.276 120.400 -0.047 0.000 2.378 712 D HA -0.022 4.623 4.640 0.009 0.000 0.222 712 D C 1.551 177.823 176.300 -0.048 0.000 0.980 712 D CA 0.445 54.419 54.000 -0.044 0.000 0.907 712 D CB -0.285 40.494 40.800 -0.034 0.000 0.899 712 D HN 0.430 nan 8.370 nan 0.000 0.527 713 V N 0.023 119.905 119.914 -0.054 0.000 3.305 713 V HA -0.095 4.031 4.120 0.009 0.000 0.269 713 V C 1.811 177.852 176.094 -0.087 0.000 1.157 713 V CA 1.417 63.680 62.300 -0.062 0.000 1.157 713 V CB -0.288 31.498 31.823 -0.060 0.000 0.772 713 V HN 0.195 nan 8.190 nan 0.000 0.498 714 T N -1.995 112.505 114.554 -0.090 0.000 3.115 714 T HA 0.031 4.386 4.350 0.009 0.000 0.256 714 T C 1.614 176.257 174.700 -0.094 0.000 0.970 714 T CA -0.026 62.006 62.100 -0.114 0.000 1.010 714 T CB 0.260 69.057 68.868 -0.118 0.000 1.151 714 T HN 0.349 nan 8.240 nan 0.000 0.479 715 Q N 1.358 121.116 119.800 -0.070 0.000 2.432 715 Q HA 0.024 4.369 4.340 0.009 0.000 0.205 715 Q C 2.137 178.119 176.000 -0.031 0.000 0.945 715 Q CA 1.259 57.032 55.803 -0.049 0.000 0.924 715 Q CB -0.027 28.682 28.738 -0.048 0.000 1.016 715 Q HN 0.606 nan 8.270 nan 0.000 0.503 716 T N -1.926 112.606 114.554 -0.035 0.000 3.081 716 T HA 0.093 4.448 4.350 0.009 0.000 0.255 716 T C 0.885 175.579 174.700 -0.011 0.000 1.113 716 T CA -0.338 61.749 62.100 -0.022 0.000 1.082 716 T CB 0.127 68.981 68.868 -0.023 0.000 0.939 716 T HN -0.078 nan 8.240 nan 0.000 0.506 717 I N 4.758 125.314 120.570 -0.023 0.000 2.826 717 I HA -0.012 4.163 4.170 0.009 0.000 0.295 717 I C 1.273 177.419 176.117 0.049 0.000 1.213 717 I CA -0.268 61.030 61.300 -0.003 0.000 1.436 717 I CB -0.103 37.857 38.000 -0.068 0.000 1.348 717 I HN 0.509 nan 8.210 nan 0.000 0.570 718 N N 3.069 121.814 118.700 0.076 0.000 2.280 718 N HA -0.022 4.724 4.740 0.009 0.000 0.192 718 N C 0.389 175.973 175.510 0.124 0.000 1.109 718 N CA -0.196 52.905 53.050 0.085 0.000 0.855 718 N CB 0.133 38.658 38.487 0.064 0.000 0.974 718 N HN 0.686 nan 8.380 nan 0.000 0.482 719 T N -0.891 113.768 114.554 0.175 0.000 2.868 719 T HA 0.401 4.756 4.350 0.009 0.000 0.292 719 T C 0.033 174.856 174.700 0.204 0.000 1.028 719 T CA -0.417 61.804 62.100 0.203 0.000 1.059 719 T CB 2.001 71.038 68.868 0.281 0.000 0.991 719 T HN -0.144 nan 8.240 nan 0.000 0.531 720 V N 1.130 121.156 119.914 0.188 0.000 2.735 720 V HA 0.701 4.827 4.120 0.009 0.000 0.310 720 V C 0.043 176.253 176.094 0.192 0.000 1.061 720 V CA -1.101 61.316 62.300 0.196 0.000 0.913 720 V CB 1.884 33.809 31.823 0.169 0.000 1.005 720 V HN 1.305 nan 8.190 nan 0.000 0.428 721 A N 3.189 126.127 122.820 0.197 0.000 2.294 721 A HA 0.406 4.732 4.320 0.009 0.000 0.316 721 A C 0.333 178.011 177.584 0.158 0.000 1.359 721 A CA -0.264 51.896 52.037 0.205 0.000 0.956 721 A CB -0.118 19.024 19.000 0.238 0.000 1.155 721 A HN 0.989 nan 8.150 nan 0.000 0.544 722 Y N 2.564 122.875 120.300 0.018 0.000 2.193 722 Y HA -0.261 4.295 4.550 0.010 0.000 0.285 722 Y C 1.792 177.563 175.900 -0.215 0.000 1.166 722 Y CA 2.441 60.465 58.100 -0.126 0.000 1.181 722 Y CB 0.042 38.359 38.460 -0.239 0.000 0.976 722 Y HN 0.809 nan 8.280 nan 0.000 0.520 723 H N -0.243 118.834 119.070 0.013 0.000 2.539 723 H HA 0.369 4.930 4.556 0.008 0.000 0.267 723 H C 0.640 175.900 175.328 -0.114 0.000 0.982 723 H CA 0.376 56.356 56.048 -0.114 0.000 1.146 723 H CB -0.344 29.316 29.762 -0.169 0.000 1.382 723 H HN 0.277 nan 8.280 nan 0.000 0.577 724 A N 1.772 124.602 122.820 0.018 0.000 2.388 724 A HA 0.213 4.538 4.320 0.009 0.000 0.257 724 A C 0.607 178.174 177.584 -0.029 0.000 1.095 724 A CA -0.458 51.593 52.037 0.023 0.000 0.791 724 A CB 0.421 19.459 19.000 0.064 0.000 1.029 724 A HN 0.311 nan 8.150 nan 0.000 0.489 725 R N 2.359 122.851 120.500 -0.014 0.000 2.697 725 R HA 0.018 4.363 4.340 0.009 0.000 0.265 725 R C -1.657 174.637 176.300 -0.011 0.000 1.009 725 R CA -0.782 55.306 56.100 -0.020 0.000 1.099 725 R CB -0.138 30.159 30.300 -0.004 0.000 0.965 725 R HN 0.495 nan 8.270 nan 0.000 0.428 726 P HA -0.179 nan 4.420 nan 0.000 0.218 726 P C -0.079 177.241 177.300 0.034 0.000 1.154 726 P CA 1.579 64.675 63.100 -0.005 0.000 0.872 726 P CB 0.220 31.916 31.700 -0.008 0.000 0.790 727 D N -2.300 118.126 120.400 0.043 0.000 2.696 727 D HA 0.132 4.777 4.640 0.009 0.000 0.269 727 D C -0.151 176.199 176.300 0.084 0.000 1.319 727 D CA 0.020 54.064 54.000 0.072 0.000 0.826 727 D CB -0.137 40.699 40.800 0.059 0.000 1.086 727 D HN -0.081 nan 8.370 nan 0.000 0.481 728 S N 0.022 115.763 115.700 0.068 0.000 2.584 728 S HA 0.063 4.538 4.470 0.009 0.000 0.273 728 S C 0.978 175.590 174.600 0.021 0.000 1.311 728 S CA -0.516 57.715 58.200 0.053 0.000 1.034 728 S CB 0.927 64.143 63.200 0.026 0.000 0.939 728 S HN 0.004 nan 8.310 nan 0.000 0.513 729 D N 2.592 122.993 120.400 0.002 0.000 2.310 729 D HA -0.053 4.592 4.640 0.009 0.000 0.212 729 D C 1.605 177.718 176.300 -0.311 0.000 0.965 729 D CA 0.999 54.822 54.000 -0.296 0.000 0.879 729 D CB 0.026 40.779 40.800 -0.078 0.000 0.921 729 D HN 0.632 nan 8.370 nan 0.000 0.510 730 Q N 0.006 119.827 119.800 0.035 0.000 2.364 730 Q HA -0.042 4.303 4.340 0.009 0.000 0.207 730 Q C 1.902 177.937 176.000 0.057 0.000 0.970 730 Q CA 0.458 56.314 55.803 0.089 0.000 0.888 730 Q CB 0.223 28.974 28.738 0.022 0.000 0.951 730 Q HN 0.151 nan 8.270 nan 0.000 0.469 731 R N 0.022 120.529 120.500 0.012 0.000 2.105 731 R HA -0.156 4.189 4.340 0.009 0.000 0.239 731 R C 1.740 178.165 176.300 0.208 0.000 1.135 731 R CA 1.478 57.655 56.100 0.129 0.000 0.967 731 R CB -0.277 30.152 30.300 0.216 0.000 0.861 731 R HN 0.459 nan 8.270 nan 0.000 0.442 732 F N -3.159 116.871 119.950 0.134 0.000 2.831 732 F HA 0.356 4.889 4.527 0.011 0.000 0.334 732 F C 0.256 176.113 175.800 0.095 0.000 1.071 732 F CA -1.163 56.900 58.000 0.105 0.000 1.172 732 F CB -0.112 38.926 39.000 0.065 0.000 1.054 732 F HN -0.302 nan 8.300 nan 0.000 0.572 733 C N 2.895 122.052 119.300 -0.240 0.000 2.176 733 C HA 0.511 4.977 4.460 0.009 0.000 0.329 733 C C 1.412 176.454 174.990 0.087 0.000 1.113 733 C CA 0.123 59.070 59.018 -0.118 0.000 1.562 733 C CB -0.977 26.546 27.740 -0.362 0.000 2.040 733 C HN 0.605 nan 8.230 nan 0.000 0.460 734 T N -0.738 113.858 114.554 0.069 0.000 3.200 734 T HA 0.219 4.574 4.350 0.009 0.000 0.284 734 T C 0.017 174.761 174.700 0.073 0.000 1.009 734 T CA -0.083 62.106 62.100 0.149 0.000 0.907 734 T CB -0.046 68.984 68.868 0.270 0.000 1.120 734 T HN 0.697 nan 8.240 nan 0.000 0.534 735 Q N 0.790 120.516 119.800 -0.123 0.000 2.282 735 Q HA 0.609 4.954 4.340 0.009 0.000 0.260 735 Q C -1.728 174.099 176.000 -0.288 0.000 0.964 735 Q CA -0.823 54.926 55.803 -0.090 0.000 0.880 735 Q CB 1.747 30.437 28.738 -0.080 0.000 1.286 735 Q HN 0.496 nan 8.270 nan 0.000 0.445 736 Y N 1.133 121.420 120.300 -0.021 0.000 2.421 736 Y HA 0.434 4.988 4.550 0.006 0.000 0.339 736 Y C -0.552 175.454 175.900 0.176 0.000 0.996 736 Y CA -0.697 57.435 58.100 0.053 0.000 1.046 736 Y CB 1.376 39.807 38.460 -0.049 0.000 1.226 736 Y HN 0.475 nan 8.280 nan 0.000 0.445 737 I N 5.309 126.090 120.570 0.353 0.000 2.297 737 I HA 0.265 4.440 4.170 0.009 0.000 0.291 737 I C -0.747 175.635 176.117 0.441 0.000 1.033 737 I CA -0.395 61.158 61.300 0.423 0.000 1.253 737 I CB 0.439 38.623 38.000 0.307 0.000 1.396 737 I HN 0.388 nan 8.210 nan 0.000 0.476 738 I N 8.015 128.857 120.570 0.454 0.000 2.336 738 I HA 0.281 4.456 4.170 0.009 0.000 0.292 738 I C -0.333 176.113 176.117 0.548 0.000 0.991 738 I CA -0.624 60.902 61.300 0.376 0.000 1.227 738 I CB 0.787 38.912 38.000 0.208 0.000 1.366 738 I HN 0.433 nan 8.210 nan 0.000 0.466 739 Y N 2.610 123.140 120.300 0.383 0.000 2.536 739 Y HA 0.706 5.259 4.550 0.004 0.000 0.347 739 Y C -0.211 175.856 175.900 0.279 0.000 1.000 739 Y CA -1.688 56.599 58.100 0.313 0.000 1.051 739 Y CB 0.894 39.439 38.460 0.142 0.000 1.259 739 Y HN 0.584 nan 8.280 nan 0.000 0.468 740 E N 1.951 122.242 120.200 0.152 0.000 2.259 740 E HA 0.177 4.532 4.350 0.009 0.000 0.281 740 E C -0.790 175.959 176.600 0.248 0.000 1.037 740 E CA -0.276 56.230 56.400 0.177 0.000 0.854 740 E CB 0.366 30.066 29.700 0.001 0.000 1.051 740 E HN 0.678 nan 8.360 nan 0.000 0.409 750 V N 2.688 122.592 119.914 -0.017 0.000 2.951 750 V HA 0.131 4.256 4.120 0.009 0.000 0.255 750 V C 0.749 176.859 176.094 0.026 0.000 1.088 750 V CA 1.185 63.516 62.300 0.052 0.000 1.109 750 V CB -0.400 31.500 31.823 0.129 0.000 0.724 750 V HN 0.529 nan 8.190 nan 0.000 0.471 751 R N 0.441 120.848 120.500 -0.155 0.000 2.604 751 R HA 0.484 4.829 4.340 0.009 0.000 0.281 751 R C -1.469 174.625 176.300 -0.343 0.000 1.020 751 R CA -0.438 55.404 56.100 -0.430 0.000 0.899 751 R CB 1.665 31.385 30.300 -0.968 0.000 1.205 751 R HN 0.292 nan 8.270 nan 0.000 0.450 752 Q N 2.376 121.974 119.800 -0.337 0.000 2.310 752 Q HA 0.355 4.700 4.340 0.009 0.000 0.270 752 Q C 0.245 176.080 176.000 -0.275 0.000 1.025 752 Q CA -0.234 55.418 55.803 -0.252 0.000 0.772 752 Q CB 2.289 30.920 28.738 -0.179 0.000 1.253 752 Q HN 0.983 nan 8.270 nan 0.000 0.450 753 G N 2.840 111.495 108.800 -0.241 0.000 2.651 753 G HA2 -0.402 3.564 3.960 0.009 0.000 0.315 753 G HA3 -0.402 3.564 3.960 0.009 0.000 0.315 753 G C 0.446 175.164 174.900 -0.304 0.000 1.258 753 G CA 0.454 45.426 45.100 -0.214 0.000 1.002 753 G HN 0.642 nan 8.290 nan 0.000 0.551 754 K N 0.188 120.441 120.400 -0.245 0.000 2.487 754 K HA 0.329 4.654 4.320 0.009 0.000 0.192 754 K C 0.646 177.015 176.600 -0.385 0.000 1.027 754 K CA 0.687 56.813 56.287 -0.269 0.000 1.054 754 K CB 0.461 32.884 32.500 -0.129 0.000 0.824 754 K HN 0.642 nan 8.250 nan 0.000 0.510 755 V N -0.001 119.657 119.914 -0.427 0.000 2.409 755 V HA 0.394 4.520 4.120 0.009 0.000 0.291 755 V C -1.491 174.340 176.094 -0.437 0.000 1.020 755 V CA -0.934 61.144 62.300 -0.370 0.000 0.848 755 V CB 0.549 32.255 31.823 -0.195 0.000 0.990 755 V HN 0.131 nan 8.190 nan 0.000 0.430 756 W N 4.350 125.436 121.300 -0.357 0.000 2.375 756 W HA 0.652 5.312 4.660 0.000 0.000 0.336 756 W C 0.163 176.608 176.519 -0.124 0.000 1.160 756 W CA -0.666 56.511 57.345 -0.281 0.000 1.266 756 W CB 1.158 30.372 29.460 -0.411 0.000 1.195 756 W HN 0.389 nan 8.180 nan 0.000 0.599 757 K N 2.067 122.578 120.400 0.185 0.000 2.307 757 K HA 0.779 5.105 4.320 0.009 0.000 0.263 757 K C -0.624 176.129 176.600 0.255 0.000 0.973 757 K CA -0.762 55.656 56.287 0.217 0.000 0.846 757 K CB 1.573 34.129 32.500 0.093 0.000 1.100 757 K HN 0.491 nan 8.250 nan 0.000 0.438 758 A N 4.129 127.081 122.820 0.220 0.000 2.449 758 A HA 0.618 4.943 4.320 0.009 0.000 0.302 758 A C -2.744 174.645 177.584 -0.324 0.000 1.048 758 A CA -1.744 50.244 52.037 -0.082 0.000 0.708 758 A CB 1.227 19.929 19.000 -0.496 0.000 1.274 758 A HN 0.405 nan 8.150 nan 0.000 0.410 759 P HA 0.140 nan 4.420 nan 0.000 0.274 759 P C 0.936 178.192 177.300 -0.074 0.000 1.237 759 P CA 0.097 62.811 63.100 -0.642 0.000 0.793 759 P CB 1.077 32.598 31.700 -0.299 0.000 0.977 760 S N 0.265 115.964 115.700 -0.002 0.000 2.419 760 S HA -0.159 4.316 4.470 0.009 0.000 0.233 760 S C 1.891 176.477 174.600 -0.022 0.000 1.016 760 S CA 1.494 59.742 58.200 0.081 0.000 0.974 760 S CB -1.603 61.722 63.200 0.208 0.000 0.786 760 S HN 0.604 nan 8.310 nan 0.000 0.492 761 S N 0.626 116.360 115.700 0.056 0.000 2.383 761 S HA -0.180 4.295 4.470 0.009 0.000 0.229 761 S C 1.464 176.098 174.600 0.057 0.000 1.030 761 S CA 0.924 59.155 58.200 0.050 0.000 1.002 761 S CB -1.210 62.066 63.200 0.127 0.000 0.829 761 S HN 0.856 nan 8.310 nan 0.000 0.467 762 W N 1.668 122.937 121.300 -0.052 0.000 2.379 762 W HA -0.029 4.638 4.660 0.012 0.000 0.307 762 W C 1.883 178.363 176.519 -0.064 0.000 1.200 762 W CA 0.988 58.303 57.345 -0.051 0.000 1.297 762 W CB -0.692 28.746 29.460 -0.037 0.000 1.140 762 W HN 0.251 nan 8.180 nan 0.000 0.507 763 F N 1.178 121.016 119.950 -0.186 0.000 2.095 763 F HA -0.249 4.282 4.527 0.007 0.000 0.298 763 F C 2.078 177.598 175.800 -0.467 0.000 1.104 763 F CA 2.178 59.867 58.000 -0.519 0.000 1.232 763 F CB -0.681 38.156 39.000 -0.272 0.000 0.987 763 F HN -0.184 nan 8.300 nan 0.000 0.475 764 I N 0.547 120.934 120.570 -0.305 0.000 2.226 764 I HA -0.268 3.907 4.170 0.009 0.000 0.245 764 I C 2.029 177.939 176.117 -0.344 0.000 1.100 764 I CA 1.426 62.528 61.300 -0.330 0.000 1.374 764 I CB -1.527 36.313 38.000 -0.266 0.000 1.057 764 I HN 0.150 nan 8.210 nan 0.000 0.413 765 D N 0.389 120.601 120.400 -0.313 0.000 2.144 765 D HA -0.146 4.499 4.640 0.009 0.000 0.199 765 D C 2.394 178.461 176.300 -0.388 0.000 0.984 765 D CA 1.003 54.836 54.000 -0.279 0.000 0.834 765 D CB -0.270 40.412 40.800 -0.198 0.000 0.955 765 D HN 0.298 nan 8.370 nan 0.000 0.465 766 C N 0.102 119.033 119.300 -0.616 0.000 2.413 766 C HA -0.106 4.360 4.460 0.009 0.000 0.276 766 C C 2.921 177.587 174.990 -0.540 0.000 1.236 766 C CA 0.344 58.969 59.018 -0.654 0.000 1.735 766 C CB -0.837 26.366 27.740 -0.894 0.000 2.031 766 C HN 0.178 nan 8.230 nan 0.000 0.474 767 V N 0.972 120.562 119.914 -0.539 0.000 2.295 767 V HA -0.284 3.841 4.120 0.009 0.000 0.246 767 V C 2.510 178.449 176.094 -0.258 0.000 1.049 767 V CA 1.930 63.979 62.300 -0.418 0.000 1.024 767 V CB -0.633 30.953 31.823 -0.396 0.000 0.648 767 V HN 0.484 nan 8.190 nan 0.000 0.447 768 M N -0.180 119.281 119.600 -0.232 0.000 2.149 768 M HA -0.128 4.358 4.480 0.009 0.000 0.261 768 M C 2.217 178.446 176.300 -0.118 0.000 1.064 768 M CA 1.690 56.900 55.300 -0.150 0.000 1.102 768 M CB -1.174 31.348 32.600 -0.130 0.000 1.369 768 M HN 0.351 nan 8.290 nan 0.000 0.408 769 S N -0.825 114.786 115.700 -0.148 0.000 2.528 769 S HA 0.059 4.535 4.470 0.009 0.000 0.219 769 S C 0.427 174.995 174.600 -0.054 0.000 0.985 769 S CA -0.364 57.770 58.200 -0.109 0.000 0.914 769 S CB -0.366 62.747 63.200 -0.145 0.000 0.776 769 S HN 0.478 nan 8.310 nan 0.000 0.526 770 F N 2.527 122.303 119.950 -0.291 0.000 2.829 770 F HA -0.256 4.277 4.527 0.010 0.000 0.237 770 F C -0.208 175.401 175.800 -0.318 0.000 1.017 770 F CA 0.524 58.313 58.000 -0.351 0.000 0.882 770 F CB -1.165 37.654 39.000 -0.302 0.000 0.795 770 F HN 0.201 nan 8.300 nan 0.000 0.848 771 E N 1.231 121.148 120.200 -0.472 0.000 2.331 771 E HA 0.392 4.747 4.350 0.009 0.000 0.275 771 E C -1.341 175.022 176.600 -0.396 0.000 0.895 771 E CA -1.405 54.773 56.400 -0.371 0.000 0.753 771 E CB 1.752 31.334 29.700 -0.197 0.000 1.216 771 E HN 0.040 nan 8.360 nan 0.000 0.434 772 L N 3.759 124.825 121.223 -0.262 0.000 2.401 772 L HA 0.255 4.600 4.340 0.009 0.000 0.283 772 L C -0.920 175.936 176.870 -0.023 0.000 1.151 772 L CA 0.202 54.974 54.840 -0.114 0.000 0.942 772 L CB -0.468 41.608 42.059 0.029 0.000 1.283 772 L HN 0.442 nan 8.230 nan 0.000 0.442 773 L N 6.498 127.689 121.223 -0.053 0.000 2.426 773 L HA 0.303 4.648 4.340 0.009 0.000 0.271 773 L C -1.802 175.232 176.870 0.274 0.000 1.169 773 L CA -1.757 53.124 54.840 0.068 0.000 0.836 773 L CB 0.187 42.230 42.059 -0.026 0.000 1.112 773 L HN 0.430 nan 8.230 nan 0.000 0.465 774 P HA 0.066 nan 4.420 nan 0.000 0.269 774 P C 0.188 177.479 177.300 -0.014 0.000 1.209 774 P CA -0.044 63.065 63.100 0.015 0.000 0.776 774 P CB 0.654 32.358 31.700 0.006 0.000 0.876 775 L N 0.945 122.018 121.223 -0.251 0.000 2.638 775 L HA 0.098 4.444 4.340 0.009 0.000 0.232 775 L C 1.349 178.180 176.870 -0.065 0.000 1.099 775 L CA 0.488 55.164 54.840 -0.273 0.000 0.883 775 L CB -0.116 41.586 42.059 -0.594 0.000 1.136 775 L HN 0.313 nan 8.230 nan 0.000 0.492 776 D N -0.139 120.249 120.400 -0.020 0.000 2.149 776 D HA 0.003 4.648 4.640 0.009 0.000 0.206 776 D C 1.045 177.370 176.300 0.041 0.000 0.967 776 D CA 0.730 54.770 54.000 0.066 0.000 0.848 776 D CB 0.232 41.090 40.800 0.097 0.000 0.998 776 D HN 0.152 nan 8.370 nan 0.000 0.474 777 S N 0.000 115.716 115.700 0.027 0.000 2.498 777 S HA 0.000 4.475 4.470 0.009 0.000 0.327 777 S CA 0.000 58.218 58.200 0.031 0.000 1.107 777 S CB 0.000 63.216 63.200 0.027 0.000 0.593 777 S HN 0.000 nan 8.310 nan 0.000 0.517