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 1lm5_1_A DATA FIRST_RESID 2616 DATA SEQUENCE SSPIAAIFDT ENLEKISITE GIERGIVDSI TGQRLLEAQA CTGGIIHPTT DATA SEQUENCE GQKLSLQDAV SQGVIDQDMA TRLKPAQKAF IGFXXXXXXX KMSAAEAVKE DATA SEQUENCE KWLPYEAGQR FLEFQYLTGG LVDPEVHGRI STEEAIRKGF IDGRAAQRLQ DATA SEQUENCE DTSSYAKILT CPKTKLKISY KDAINRSMVE DITGLRLLEA ASVSSK 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 2616 S HA 0.000 nan 4.470 nan 0.000 0.327 2616 S C 0.000 174.631 174.600 0.052 0.000 1.055 2616 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2616 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2617 S N 2.442 118.167 115.700 0.040 0.000 2.601 2617 S HA 0.739 5.208 4.470 -0.002 0.000 0.271 2617 S C -2.823 171.820 174.600 0.070 0.000 1.305 2617 S CA -0.967 57.258 58.200 0.041 0.000 1.022 2617 S CB 0.477 63.689 63.200 0.020 0.000 0.940 2617 S HN 0.541 nan 8.310 nan 0.000 0.525 2618 P HA 0.269 nan 4.420 nan 0.000 0.274 2618 P C -0.366 176.986 177.300 0.086 0.000 1.237 2618 P CA -0.762 62.423 63.100 0.143 0.000 0.793 2618 P CB 0.282 32.018 31.700 0.060 0.000 0.977 2619 I N 1.205 121.839 120.570 0.107 0.000 2.668 2619 I HA -0.028 4.141 4.170 -0.002 0.000 0.285 2619 I C 1.451 177.579 176.117 0.018 0.000 1.168 2619 I CA 0.563 61.870 61.300 0.011 0.000 1.424 2619 I CB -0.270 37.711 38.000 -0.032 0.000 1.377 2619 I HN 0.488 nan 8.210 nan 0.000 0.560 2620 A N 5.741 128.563 122.820 0.003 0.000 1.956 2620 A HA 0.594 4.913 4.320 -0.002 0.000 0.212 2620 A C 0.995 178.572 177.584 -0.011 0.000 1.188 2620 A CA 1.071 53.105 52.037 -0.005 0.000 0.675 2620 A CB 0.187 19.188 19.000 0.001 0.000 0.845 2620 A HN 0.795 nan 8.150 nan 0.000 0.455 2621 A N -1.415 121.407 122.820 0.002 0.000 2.534 2621 A HA 0.651 4.970 4.320 -0.002 0.000 0.300 2621 A C -1.526 176.074 177.584 0.026 0.000 1.223 2621 A CA -0.457 51.582 52.037 0.003 0.000 0.666 2621 A CB 0.385 19.388 19.000 0.005 0.000 1.316 2621 A HN 0.109 nan 8.150 nan 0.000 0.468 2622 I N 0.188 120.775 120.570 0.029 0.000 2.493 2622 I HA 0.450 4.619 4.170 -0.002 0.000 0.298 2622 I C -1.213 174.960 176.117 0.093 0.000 0.998 2622 I CA -0.371 60.957 61.300 0.048 0.000 1.137 2622 I CB 1.318 39.322 38.000 0.006 0.000 1.310 2622 I HN 0.600 nan 8.210 nan 0.000 0.445 2623 F N 5.082 125.021 119.950 -0.018 0.000 2.361 2623 F HA 0.291 4.817 4.527 -0.002 0.000 0.364 2623 F C 0.401 176.194 175.800 -0.012 0.000 1.117 2623 F CA -0.775 57.217 58.000 -0.014 0.000 1.071 2623 F CB 0.568 39.559 39.000 -0.014 0.000 1.188 2623 F HN 0.381 nan 8.300 nan 0.000 0.464 2624 D N 4.466 124.545 120.400 -0.535 0.000 2.383 2624 D HA 0.011 4.650 4.640 -0.002 0.000 0.245 2624 D C 1.458 177.464 176.300 -0.490 0.000 1.263 2624 D CA 0.404 54.183 54.000 -0.369 0.000 0.936 2624 D CB 1.000 41.624 40.800 -0.293 0.000 1.053 2624 D HN 0.735 nan 8.370 nan 0.000 0.507 2625 T N 1.315 115.764 114.554 -0.176 0.000 2.652 2625 T HA -0.237 4.112 4.350 -0.002 0.000 0.267 2625 T C 1.467 176.138 174.700 -0.047 0.000 1.039 2625 T CA 1.197 63.296 62.100 -0.003 0.000 1.153 2625 T CB -0.316 68.623 68.868 0.119 0.000 0.863 2625 T HN 0.470 nan 8.240 nan 0.000 0.428 2626 E N 1.550 121.716 120.200 -0.056 0.000 2.171 2626 E HA -0.120 4.229 4.350 -0.002 0.000 0.197 2626 E C 1.676 178.236 176.600 -0.067 0.000 0.997 2626 E CA 1.170 57.544 56.400 -0.043 0.000 0.810 2626 E CB -0.180 29.497 29.700 -0.038 0.000 0.738 2626 E HN 0.561 nan 8.360 nan 0.000 0.467 2627 N N 0.088 118.712 118.700 -0.127 0.000 2.203 2627 N HA 0.120 4.859 4.740 -0.002 0.000 0.207 2627 N C -0.142 175.264 175.510 -0.175 0.000 1.130 2627 N CA 0.041 53.014 53.050 -0.128 0.000 0.861 2627 N CB 0.701 39.111 38.487 -0.128 0.000 1.005 2627 N HN 0.067 nan 8.380 nan 0.000 0.507 2628 L N 1.602 122.681 121.223 -0.241 0.000 3.879 2628 L HA -0.283 4.056 4.340 -0.002 0.000 0.481 2628 L C -0.153 176.518 176.870 -0.332 0.000 1.232 2628 L CA 0.870 55.573 54.840 -0.228 0.000 0.736 2628 L CB -1.697 40.404 42.059 0.070 0.000 1.511 2628 L HN 0.391 nan 8.230 nan 0.000 0.830 2629 E N -0.883 118.869 120.200 -0.748 0.000 2.372 2629 E HA 0.509 4.858 4.350 -0.002 0.000 0.279 2629 E C -0.906 175.426 176.600 -0.446 0.000 0.946 2629 E CA -1.313 54.859 56.400 -0.379 0.000 0.769 2629 E CB 1.899 31.490 29.700 -0.181 0.000 1.230 2629 E HN 0.182 nan 8.360 nan 0.000 0.442 2630 K N 3.432 123.797 120.400 -0.057 0.000 2.249 2630 K HA 0.407 4.726 4.320 -0.002 0.000 0.280 2630 K C -0.310 176.271 176.600 -0.032 0.000 1.033 2630 K CA -0.408 55.907 56.287 0.048 0.000 0.946 2630 K CB 0.492 33.089 32.500 0.161 0.000 1.005 2630 K HN 0.603 nan 8.250 nan 0.000 0.469 2631 I N -0.204 120.340 120.570 -0.044 0.000 3.074 2631 I HA 0.414 4.583 4.170 -0.002 0.000 0.310 2631 I C -0.202 175.888 176.117 -0.046 0.000 1.153 2631 I CA -1.098 60.169 61.300 -0.055 0.000 0.993 2631 I CB 2.021 39.976 38.000 -0.075 0.000 1.237 2631 I HN 0.640 nan 8.210 nan 0.000 0.443 2632 S N 2.487 118.148 115.700 -0.065 0.000 2.608 2632 S HA 0.389 4.858 4.470 -0.002 0.000 0.261 2632 S C 0.943 175.511 174.600 -0.052 0.000 1.314 2632 S CA -0.575 57.579 58.200 -0.076 0.000 0.992 2632 S CB 1.166 64.299 63.200 -0.111 0.000 0.935 2632 S HN 0.690 nan 8.310 nan 0.000 0.564 2633 I N 0.899 121.441 120.570 -0.047 0.000 2.208 2633 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 2633 I C 2.693 178.792 176.117 -0.030 0.000 1.097 2633 I CA 1.489 62.771 61.300 -0.029 0.000 1.363 2633 I CB -0.899 37.085 38.000 -0.026 0.000 1.051 2633 I HN 0.746 nan 8.210 nan 0.000 0.413 2634 T N 0.279 114.809 114.554 -0.040 0.000 2.720 2634 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 2634 T C 1.713 176.393 174.700 -0.032 0.000 1.037 2634 T CA 1.516 63.595 62.100 -0.034 0.000 1.144 2634 T CB -0.276 68.567 68.868 -0.042 0.000 0.864 2634 T HN 0.458 nan 8.240 nan 0.000 0.444 2635 E N 0.464 120.639 120.200 -0.041 0.000 2.150 2635 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 2635 E C 2.568 179.146 176.600 -0.036 0.000 0.985 2635 E CA 0.811 57.187 56.400 -0.040 0.000 0.814 2635 E CB -0.360 29.311 29.700 -0.048 0.000 0.752 2635 E HN 0.541 nan 8.360 nan 0.000 0.466 2636 G N 1.536 110.315 108.800 -0.034 0.000 2.422 2636 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 2636 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 2636 G C 1.612 176.501 174.900 -0.018 0.000 1.146 2636 G CA 0.536 45.619 45.100 -0.028 0.000 0.769 2636 G HN 0.113 nan 8.290 nan 0.000 0.547 2637 I N 0.504 121.066 120.570 -0.014 0.000 2.202 2637 I HA -0.120 4.049 4.170 -0.002 0.000 0.242 2637 I C 2.749 178.860 176.117 -0.010 0.000 1.091 2637 I CA 1.173 62.469 61.300 -0.007 0.000 1.368 2637 I CB -0.292 37.706 38.000 -0.004 0.000 1.058 2637 I HN 0.238 nan 8.210 nan 0.000 0.410 2638 E N 0.816 121.007 120.200 -0.015 0.000 2.085 2638 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 2638 E C 2.140 178.730 176.600 -0.017 0.000 0.994 2638 E CA 1.038 57.429 56.400 -0.016 0.000 0.801 2638 E CB -0.165 29.523 29.700 -0.019 0.000 0.743 2638 E HN 0.455 nan 8.360 nan 0.000 0.453 2639 R N -0.358 120.129 120.500 -0.022 0.000 2.307 2639 R HA 0.011 4.350 4.340 -0.002 0.000 0.199 2639 R C 1.232 177.521 176.300 -0.018 0.000 1.000 2639 R CA 0.531 56.616 56.100 -0.024 0.000 1.023 2639 R CB 0.139 30.418 30.300 -0.035 0.000 0.908 2639 R HN 0.297 nan 8.270 nan 0.000 0.473 2640 G N 1.859 110.651 108.800 -0.013 0.000 2.148 2640 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.254 2640 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.254 2640 G C 0.693 175.589 174.900 -0.006 0.000 0.981 2640 G CA 0.580 45.675 45.100 -0.007 0.000 0.670 2640 G HN 0.539 nan 8.290 nan 0.000 0.528 2641 I N -2.743 117.821 120.570 -0.010 0.000 3.860 2641 I HA 0.541 4.710 4.170 -0.002 0.000 0.319 2641 I C 0.157 176.274 176.117 0.000 0.000 1.279 2641 I CA -0.217 61.078 61.300 -0.008 0.000 1.220 2641 I CB 0.496 38.485 38.000 -0.019 0.000 1.027 2641 I HN -0.033 nan 8.210 nan 0.000 0.428 2642 V N 4.415 124.330 119.914 0.002 0.000 2.483 2642 V HA 0.225 4.344 4.120 -0.002 0.000 0.297 2642 V C -0.471 175.632 176.094 0.014 0.000 1.027 2642 V CA -0.904 61.402 62.300 0.012 0.000 0.855 2642 V CB 1.649 33.478 31.823 0.010 0.000 0.995 2642 V HN 0.325 nan 8.190 nan 0.000 0.424 2643 D N 3.200 123.614 120.400 0.022 0.000 2.368 2643 D HA 0.017 4.656 4.640 -0.002 0.000 0.240 2643 D C 1.302 177.618 176.300 0.027 0.000 1.169 2643 D CA 0.358 54.372 54.000 0.023 0.000 0.906 2643 D CB 1.600 42.416 40.800 0.028 0.000 1.187 2643 D HN 0.522 nan 8.370 nan 0.000 0.435 2644 S N 1.438 117.153 115.700 0.024 0.000 2.383 2644 S HA -0.215 4.254 4.470 -0.002 0.000 0.229 2644 S C 2.116 176.739 174.600 0.038 0.000 1.030 2644 S CA 0.652 58.867 58.200 0.026 0.000 1.002 2644 S CB -0.597 62.616 63.200 0.022 0.000 0.829 2644 S HN 0.632 nan 8.310 nan 0.000 0.467 2645 I N 1.698 122.294 120.570 0.044 0.000 2.163 2645 I HA -0.143 4.026 4.170 -0.002 0.000 0.240 2645 I C 2.884 179.047 176.117 0.077 0.000 1.081 2645 I CA 1.554 62.890 61.300 0.059 0.000 1.353 2645 I CB -1.039 36.995 38.000 0.056 0.000 1.054 2645 I HN 0.299 nan 8.210 nan 0.000 0.407 2646 T N 0.575 115.173 114.554 0.073 0.000 2.684 2646 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 2646 T C 1.904 176.652 174.700 0.080 0.000 1.036 2646 T CA 1.642 63.795 62.100 0.089 0.000 1.148 2646 T CB -0.806 68.107 68.868 0.075 0.000 0.863 2646 T HN 0.599 nan 8.240 nan 0.000 0.436 2647 G N 0.586 109.418 108.800 0.053 0.000 2.446 2647 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 2647 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 2647 G C 1.434 176.355 174.900 0.036 0.000 1.168 2647 G CA 1.088 46.209 45.100 0.035 0.000 0.771 2647 G HN 0.545 nan 8.290 nan 0.000 0.551 2648 Q N 0.040 119.870 119.800 0.049 0.000 2.084 2648 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 2648 Q C 2.712 178.760 176.000 0.080 0.000 0.978 2648 Q CA 1.187 57.024 55.803 0.057 0.000 0.844 2648 Q CB -0.116 28.665 28.738 0.071 0.000 0.898 2648 Q HN 0.464 nan 8.270 nan 0.000 0.426 2649 R N -0.094 120.478 120.500 0.119 0.000 2.096 2649 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 2649 R C 2.429 178.722 176.300 -0.011 0.000 1.127 2649 R CA 1.258 57.468 56.100 0.182 0.000 0.968 2649 R CB -0.237 30.233 30.300 0.284 0.000 0.861 2649 R HN 0.320 nan 8.270 nan 0.000 0.440 2650 L N 0.119 121.349 121.223 0.011 0.000 2.056 2650 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 2650 L C 2.122 178.914 176.870 -0.130 0.000 1.078 2650 L CA 0.694 55.518 54.840 -0.027 0.000 0.749 2650 L CB -0.374 41.709 42.059 0.041 0.000 0.901 2650 L HN 0.155 nan 8.230 nan 0.000 0.433 2651 L N 0.001 121.176 121.223 -0.079 0.000 2.093 2651 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 2651 L C 2.514 179.300 176.870 -0.140 0.000 1.085 2651 L CA 1.663 56.448 54.840 -0.092 0.000 0.755 2651 L CB -0.926 41.104 42.059 -0.048 0.000 0.904 2651 L HN 0.289 nan 8.230 nan 0.000 0.435 2652 E N -0.742 119.394 120.200 -0.107 0.000 2.110 2652 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 2652 E C 2.203 178.631 176.600 -0.285 0.000 0.988 2652 E CA 1.116 57.469 56.400 -0.077 0.000 0.804 2652 E CB -0.174 29.710 29.700 0.308 0.000 0.745 2652 E HN 0.487 nan 8.360 nan 0.000 0.458 2653 A N 1.203 123.572 122.820 -0.751 0.000 2.024 2653 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 2653 A C 2.010 179.324 177.584 -0.451 0.000 1.164 2653 A CA 1.429 52.782 52.037 -1.140 0.000 0.643 2653 A CB -0.317 17.588 19.000 -1.825 0.000 0.806 2653 A HN 0.206 nan 8.150 nan 0.000 0.451 2654 Q N -0.858 118.756 119.800 -0.310 0.000 2.033 2654 Q HA 0.057 4.396 4.340 -0.002 0.000 0.196 2654 Q C 2.523 178.378 176.000 -0.241 0.000 0.970 2654 Q CA 1.018 56.692 55.803 -0.214 0.000 0.828 2654 Q CB -0.355 28.289 28.738 -0.157 0.000 0.895 2654 Q HN 0.628 nan 8.270 nan 0.000 0.440 2655 A N 1.277 123.959 122.820 -0.230 0.000 1.883 2655 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 2655 A C 2.363 179.795 177.584 -0.253 0.000 1.186 2655 A CA 1.683 53.577 52.037 -0.237 0.000 0.624 2655 A CB -1.197 17.678 19.000 -0.207 0.000 0.822 2655 A HN 0.706 nan 8.150 nan 0.000 0.444 2656 C N -1.183 117.969 119.300 -0.246 0.000 2.539 2656 C HA 0.218 4.677 4.460 -0.002 0.000 0.271 2656 C C 1.846 176.854 174.990 0.031 0.000 1.412 2656 C CA 0.984 59.920 59.018 -0.137 0.000 1.729 2656 C CB -1.926 25.658 27.740 -0.260 0.000 1.739 2656 C HN 0.660 nan 8.230 nan 0.000 0.570 2657 T N -4.454 110.007 114.554 -0.155 0.000 3.145 2657 T HA 0.550 4.899 4.350 -0.002 0.000 0.281 2657 T C 1.123 175.468 174.700 -0.592 0.000 1.003 2657 T CA 0.762 62.781 62.100 -0.135 0.000 0.901 2657 T CB 0.210 69.046 68.868 -0.053 0.000 1.112 2657 T HN 1.232 nan 8.240 nan 0.000 0.535 2658 G N -0.402 107.584 108.800 -1.357 0.000 2.813 2658 G HA2 0.400 4.359 3.960 -0.002 0.000 0.194 2658 G HA3 0.400 4.359 3.960 -0.002 0.000 0.194 2658 G C 0.472 174.850 174.900 -0.869 0.000 1.010 2658 G CA -0.097 44.027 45.100 -1.626 0.000 0.771 2658 G HN 1.611 nan 8.290 nan 0.000 0.485 2659 G N -0.392 108.084 108.800 -0.540 0.000 2.326 2659 G HA2 0.442 4.401 3.960 -0.002 0.000 0.413 2659 G HA3 0.442 4.401 3.960 -0.002 0.000 0.413 2659 G C -0.735 174.044 174.900 -0.202 0.000 1.444 2659 G CA -0.417 44.501 45.100 -0.304 0.000 1.002 2659 G HN 0.761 nan 8.290 nan 0.000 0.649 2660 I N 0.899 121.383 120.570 -0.143 0.000 2.683 2660 I HA 0.164 4.333 4.170 -0.002 0.000 0.286 2660 I C 1.095 177.166 176.117 -0.077 0.000 1.175 2660 I CA 0.023 61.259 61.300 -0.106 0.000 1.429 2660 I CB 0.333 38.284 38.000 -0.082 0.000 1.371 2660 I HN 0.321 nan 8.210 nan 0.000 0.569 2661 I N 5.911 126.440 120.570 -0.068 0.000 2.342 2661 I HA 0.105 4.274 4.170 -0.002 0.000 0.291 2661 I C 0.794 176.902 176.117 -0.016 0.000 1.010 2661 I CA -0.564 60.717 61.300 -0.032 0.000 1.308 2661 I CB 0.568 38.548 38.000 -0.032 0.000 1.400 2661 I HN 0.477 nan 8.210 nan 0.000 0.488 2662 H N 9.555 128.603 119.070 -0.036 0.000 2.929 2662 H HA 0.090 4.645 4.556 -0.002 0.000 0.317 2662 H C -1.657 173.660 175.328 -0.017 0.000 1.031 2662 H CA -1.395 54.638 56.048 -0.026 0.000 1.466 2662 H CB 1.566 31.315 29.762 -0.022 0.000 1.482 2662 H HN 0.400 nan 8.280 nan 0.000 0.561 2663 P HA -0.154 nan 4.420 nan 0.000 0.219 2663 P C 1.137 178.480 177.300 0.072 0.000 1.146 2663 P CA 1.886 64.929 63.100 -0.095 0.000 0.808 2663 P CB 0.296 31.897 31.700 -0.165 0.000 0.779 2664 T N -4.520 110.214 114.554 0.300 0.000 3.026 2664 T HA 0.015 4.364 4.350 -0.002 0.000 0.245 2664 T C 1.817 176.622 174.700 0.174 0.000 1.004 2664 T CA 1.190 63.432 62.100 0.238 0.000 1.069 2664 T CB -1.139 67.863 68.868 0.223 0.000 1.005 2664 T HN 0.146 nan 8.240 nan 0.000 0.472 2665 T N -1.647 113.023 114.554 0.192 0.000 3.035 2665 T HA 0.413 4.762 4.350 -0.002 0.000 0.259 2665 T C 2.112 176.834 174.700 0.036 0.000 1.078 2665 T CA 1.099 63.190 62.100 -0.015 0.000 1.132 2665 T CB -0.596 68.137 68.868 -0.225 0.000 0.900 2665 T HN 1.138 nan 8.240 nan 0.000 0.480 2666 G N 1.032 109.894 108.800 0.104 0.000 2.205 2666 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.261 2666 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.261 2666 G C -0.022 174.902 174.900 0.040 0.000 0.980 2666 G CA 0.290 45.425 45.100 0.059 0.000 0.632 2666 G HN 0.920 nan 8.290 nan 0.000 0.533 2667 Q N 1.131 120.957 119.800 0.042 0.000 2.286 2667 Q HA 0.247 4.586 4.340 -0.002 0.000 0.290 2667 Q C 0.142 176.152 176.000 0.017 0.000 1.049 2667 Q CA 0.193 56.006 55.803 0.016 0.000 0.923 2667 Q CB 0.320 29.053 28.738 -0.008 0.000 1.183 2667 Q HN 0.289 nan 8.270 nan 0.000 0.383 2668 K N 4.919 125.309 120.400 -0.017 0.000 2.297 2668 K HA 0.292 4.611 4.320 -0.002 0.000 0.286 2668 K C -0.513 176.057 176.600 -0.050 0.000 1.053 2668 K CA -0.047 56.206 56.287 -0.057 0.000 0.940 2668 K CB 0.525 32.967 32.500 -0.096 0.000 1.019 2668 K HN 0.555 nan 8.250 nan 0.000 0.475 2669 L N 1.157 122.346 121.223 -0.058 0.000 2.341 2669 L HA 0.307 4.646 4.340 -0.002 0.000 0.267 2669 L C 0.581 177.412 176.870 -0.065 0.000 1.009 2669 L CA -0.964 53.850 54.840 -0.042 0.000 0.819 2669 L CB 1.958 44.011 42.059 -0.010 0.000 1.323 2669 L HN 0.634 nan 8.230 nan 0.000 0.425 2670 S N 0.724 116.396 115.700 -0.047 0.000 2.614 2670 S HA 0.333 4.802 4.470 -0.002 0.000 0.265 2670 S C 1.147 175.718 174.600 -0.047 0.000 1.303 2670 S CA -0.744 57.427 58.200 -0.049 0.000 1.000 2670 S CB 0.856 64.037 63.200 -0.031 0.000 0.935 2670 S HN 0.595 nan 8.310 nan 0.000 0.551 2671 L N 1.166 122.358 121.223 -0.053 0.000 2.012 2671 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 2671 L C 3.117 179.968 176.870 -0.032 0.000 1.073 2671 L CA 2.121 56.933 54.840 -0.047 0.000 0.748 2671 L CB -0.934 41.094 42.059 -0.050 0.000 0.891 2671 L HN 0.936 nan 8.230 nan 0.000 0.431 2672 Q N -0.358 119.425 119.800 -0.027 0.000 2.135 2672 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 2672 Q C 1.384 177.377 176.000 -0.013 0.000 0.981 2672 Q CA 1.994 57.786 55.803 -0.019 0.000 0.856 2672 Q CB -0.311 28.417 28.738 -0.017 0.000 0.902 2672 Q HN 0.395 nan 8.270 nan 0.000 0.425 2673 D N 0.922 121.314 120.400 -0.012 0.000 2.183 2673 D HA 0.013 4.652 4.640 -0.002 0.000 0.203 2673 D C 1.911 178.213 176.300 0.004 0.000 0.969 2673 D CA 1.294 55.293 54.000 -0.003 0.000 0.842 2673 D CB -0.165 40.633 40.800 -0.003 0.000 0.957 2673 D HN 0.450 nan 8.370 nan 0.000 0.484 2674 A N 0.485 123.301 122.820 -0.007 0.000 1.902 2674 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 2674 A C 2.462 180.040 177.584 -0.010 0.000 1.181 2674 A CA 1.153 53.185 52.037 -0.009 0.000 0.623 2674 A CB -0.724 18.257 19.000 -0.031 0.000 0.818 2674 A HN 0.134 nan 8.150 nan 0.000 0.443 2675 V N -0.318 119.588 119.914 -0.013 0.000 2.295 2675 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 2675 V C 2.826 178.918 176.094 -0.004 0.000 1.049 2675 V CA 2.340 64.633 62.300 -0.012 0.000 1.024 2675 V CB -0.866 30.949 31.823 -0.013 0.000 0.648 2675 V HN 0.676 nan 8.190 nan 0.000 0.447 2676 S N -0.705 114.995 115.700 0.001 0.000 2.370 2676 S HA -0.268 4.201 4.470 -0.002 0.000 0.226 2676 S C 1.912 176.522 174.600 0.016 0.000 1.033 2676 S CA 1.708 59.912 58.200 0.006 0.000 1.011 2676 S CB -0.282 62.921 63.200 0.005 0.000 0.852 2676 S HN 0.702 nan 8.310 nan 0.000 0.457 2677 Q N -0.410 119.408 119.800 0.030 0.000 2.444 2677 Q HA 0.170 4.509 4.340 -0.002 0.000 0.206 2677 Q C 1.308 177.335 176.000 0.046 0.000 0.948 2677 Q CA 0.399 56.239 55.803 0.062 0.000 0.946 2677 Q CB -0.024 28.790 28.738 0.127 0.000 1.027 2677 Q HN 0.769 nan 8.270 nan 0.000 0.513 2678 G N 0.317 109.125 108.800 0.013 0.000 2.155 2678 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.257 2678 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.257 2678 G C 0.809 175.687 174.900 -0.037 0.000 0.983 2678 G CA 0.479 45.575 45.100 -0.007 0.000 0.676 2678 G HN 0.319 nan 8.290 nan 0.000 0.528 2679 V N 0.533 120.417 119.914 -0.051 0.000 2.548 2679 V HA 0.177 4.296 4.120 -0.002 0.000 0.249 2679 V C 1.528 177.578 176.094 -0.073 0.000 1.055 2679 V CA 2.112 64.350 62.300 -0.103 0.000 1.065 2679 V CB -0.443 31.306 31.823 -0.122 0.000 0.681 2679 V HN 0.844 nan 8.190 nan 0.000 0.462 2680 I N -1.854 118.688 120.570 -0.048 0.000 2.894 2680 I HA 0.649 4.818 4.170 -0.002 0.000 0.302 2680 I C -1.262 174.839 176.117 -0.026 0.000 1.188 2680 I CA -1.169 60.108 61.300 -0.038 0.000 1.014 2680 I CB 2.290 40.268 38.000 -0.037 0.000 1.242 2680 I HN 0.127 nan 8.210 nan 0.000 0.430 2681 D N 2.422 122.809 120.400 -0.021 0.000 2.387 2681 D HA 0.177 4.816 4.640 -0.002 0.000 0.251 2681 D C 0.714 177.006 176.300 -0.013 0.000 1.141 2681 D CA -0.412 53.579 54.000 -0.015 0.000 0.987 2681 D CB 0.961 41.754 40.800 -0.012 0.000 1.116 2681 D HN 0.676 nan 8.370 nan 0.000 0.491 2682 Q N -0.023 119.771 119.800 -0.010 0.000 2.096 2682 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 2682 Q C 0.908 176.904 176.000 -0.007 0.000 0.982 2682 Q CA 2.019 57.816 55.803 -0.010 0.000 0.850 2682 Q CB -0.526 28.207 28.738 -0.008 0.000 0.901 2682 Q HN 0.603 nan 8.270 nan 0.000 0.422 2683 D N -0.866 119.531 120.400 -0.005 0.000 2.097 2683 D HA -0.160 4.479 4.640 -0.002 0.000 0.195 2683 D C 1.647 177.948 176.300 0.002 0.000 0.989 2683 D CA 1.577 55.577 54.000 -0.001 0.000 0.827 2683 D CB -0.227 40.574 40.800 0.001 0.000 0.966 2683 D HN 0.299 nan 8.370 nan 0.000 0.456 2684 M N 0.725 120.325 119.600 -0.001 0.000 2.117 2684 M HA -0.054 4.425 4.480 -0.002 0.000 0.262 2684 M C 1.861 178.159 176.300 -0.004 0.000 1.065 2684 M CA 1.458 56.758 55.300 0.001 0.000 1.114 2684 M CB -0.468 32.129 32.600 -0.005 0.000 1.361 2684 M HN -0.005 nan 8.290 nan 0.000 0.408 2685 A N -0.980 121.833 122.820 -0.011 0.000 1.908 2685 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 2685 A C 2.225 179.801 177.584 -0.014 0.000 1.181 2685 A CA 2.487 54.513 52.037 -0.018 0.000 0.627 2685 A CB -1.519 17.468 19.000 -0.020 0.000 0.818 2685 A HN 0.590 nan 8.150 nan 0.000 0.445 2686 T N -0.314 114.237 114.554 -0.006 0.000 2.652 2686 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 2686 T C 1.991 176.698 174.700 0.012 0.000 1.039 2686 T CA 1.601 63.700 62.100 -0.001 0.000 1.153 2686 T CB -0.268 68.600 68.868 0.001 0.000 0.863 2686 T HN 0.521 nan 8.240 nan 0.000 0.428 2687 R N 0.511 121.023 120.500 0.021 0.000 2.241 2687 R HA 0.098 4.437 4.340 -0.002 0.000 0.224 2687 R C 1.997 178.333 176.300 0.060 0.000 1.101 2687 R CA 0.715 56.841 56.100 0.044 0.000 0.995 2687 R CB -0.317 30.010 30.300 0.045 0.000 0.870 2687 R HN 0.393 nan 8.270 nan 0.000 0.463 2688 L N 0.231 121.471 121.223 0.028 0.000 2.567 2688 L HA 0.013 4.352 4.340 -0.002 0.000 0.225 2688 L C 1.878 178.733 176.870 -0.024 0.000 1.119 2688 L CA 0.112 54.959 54.840 0.011 0.000 0.871 2688 L CB -0.099 41.944 42.059 -0.026 0.000 1.036 2688 L HN -0.057 nan 8.230 nan 0.000 0.459 2689 K N 0.953 121.342 120.400 -0.017 0.000 2.059 2689 K HA -0.174 4.145 4.320 -0.002 0.000 0.212 2689 K C -0.369 176.173 176.600 -0.097 0.000 1.050 2689 K CA 1.712 57.965 56.287 -0.056 0.000 0.927 2689 K CB -1.515 30.965 32.500 -0.033 0.000 0.714 2689 K HN 0.305 nan 8.250 nan 0.000 0.447 2690 P HA -0.096 nan 4.420 nan 0.000 0.218 2690 P C 1.188 178.438 177.300 -0.083 0.000 1.149 2690 P CA 1.490 64.653 63.100 0.104 0.000 0.817 2690 P CB -0.014 31.958 31.700 0.453 0.000 0.785 2691 A N 0.535 123.219 122.820 -0.226 0.000 1.898 2691 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 2691 A C 2.516 179.820 177.584 -0.468 0.000 1.181 2691 A CA 1.822 53.403 52.037 -0.761 0.000 0.620 2691 A CB -1.533 17.189 19.000 -0.463 0.000 0.819 2691 A HN 0.243 nan 8.150 nan 0.000 0.442 2692 Q N -0.104 119.526 119.800 -0.284 0.000 2.119 2692 Q HA -0.176 4.163 4.340 -0.002 0.000 0.201 2692 Q C 1.835 177.709 176.000 -0.210 0.000 0.972 2692 Q CA 1.792 57.478 55.803 -0.196 0.000 0.847 2692 Q CB -0.149 28.501 28.738 -0.146 0.000 0.903 2692 Q HN 0.655 nan 8.270 nan 0.000 0.433 2693 K N -0.020 120.138 120.400 -0.403 0.000 2.211 2693 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 2693 K C 1.966 178.267 176.600 -0.499 0.000 1.050 2693 K CA 0.865 56.768 56.287 -0.639 0.000 0.945 2693 K CB -0.101 31.599 32.500 -1.333 0.000 0.732 2693 K HN 0.267 nan 8.250 nan 0.000 0.451 2694 A N 0.373 123.015 122.820 -0.296 0.000 2.125 2694 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 2694 A C 1.748 179.369 177.584 0.062 0.000 1.156 2694 A CA 1.080 53.173 52.037 0.094 0.000 0.671 2694 A CB -0.352 18.617 19.000 -0.051 0.000 0.794 2694 A HN 0.344 nan 8.150 nan 0.000 0.459 2695 F N 0.053 119.912 119.950 -0.152 0.000 2.399 2695 F HA 0.180 4.706 4.527 -0.002 0.000 0.282 2695 F C 1.782 177.515 175.800 -0.112 0.000 1.027 2695 F CA 0.817 58.747 58.000 -0.117 0.000 1.333 2695 F CB 0.035 38.939 39.000 -0.160 0.000 1.132 2695 F HN 0.198 nan 8.300 nan 0.000 0.590 2696 I N -1.275 119.235 120.570 -0.101 0.000 3.419 2696 I HA 0.432 4.601 4.170 -0.002 0.000 0.286 2696 I C 0.694 176.737 176.117 -0.124 0.000 1.268 2696 I CA 0.688 61.896 61.300 -0.154 0.000 1.414 2696 I CB -0.758 37.212 38.000 -0.050 0.000 1.074 2696 I HN 0.227 nan 8.210 nan 0.000 0.457 2697 G N 1.071 109.809 108.800 -0.103 0.000 2.674 2697 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.686 2697 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.686 2697 G C -0.812 174.096 174.900 0.012 0.000 1.195 2697 G CA -0.853 44.257 45.100 0.017 0.000 0.776 2697 G HN 0.140 nan 8.290 nan 0.000 0.654 2707 M N 1.181 120.844 119.600 0.105 0.000 2.478 2707 M HA 0.479 4.958 4.480 -0.002 0.000 0.327 2707 M C 0.055 176.400 176.300 0.074 0.000 1.187 2707 M CA -0.646 54.674 55.300 0.033 0.000 1.022 2707 M CB 1.908 34.455 32.600 -0.089 0.000 1.629 2707 M HN 0.762 nan 8.290 nan 0.000 0.461 2708 S N 0.794 116.403 115.700 -0.152 0.000 2.687 2708 S HA 0.614 5.083 4.470 -0.002 0.000 0.283 2708 S C 0.909 175.328 174.600 -0.303 0.000 1.170 2708 S CA -0.367 57.689 58.200 -0.241 0.000 1.008 2708 S CB 1.446 64.151 63.200 -0.824 0.000 1.026 2708 S HN 0.768 nan 8.310 nan 0.000 0.541 2709 A N 1.571 124.327 122.820 -0.105 0.000 1.917 2709 A HA 0.015 4.334 4.320 -0.002 0.000 0.219 2709 A C 2.391 179.780 177.584 -0.324 0.000 1.182 2709 A CA 2.228 54.190 52.037 -0.125 0.000 0.633 2709 A CB -1.784 17.351 19.000 0.225 0.000 0.819 2709 A HN 1.441 nan 8.150 nan 0.000 0.448 2710 A N -0.330 122.272 122.820 -0.364 0.000 1.940 2710 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 2710 A C 1.918 179.311 177.584 -0.318 0.000 1.176 2710 A CA 1.755 53.604 52.037 -0.314 0.000 0.631 2710 A CB -0.523 18.299 19.000 -0.298 0.000 0.814 2710 A HN 0.688 nan 8.150 nan 0.000 0.446 2711 E N -0.331 119.618 120.200 -0.418 0.000 2.107 2711 E HA 0.004 4.353 4.350 -0.002 0.000 0.191 2711 E C 2.299 178.598 176.600 -0.502 0.000 0.982 2711 E CA 0.711 56.885 56.400 -0.376 0.000 0.809 2711 E CB -0.273 29.220 29.700 -0.345 0.000 0.756 2711 E HN 0.613 nan 8.360 nan 0.000 0.459 2712 A N 1.173 123.609 122.820 -0.640 0.000 1.902 2712 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 2712 A C 2.504 179.830 177.584 -0.431 0.000 1.181 2712 A CA 1.139 52.728 52.037 -0.746 0.000 0.623 2712 A CB -0.665 17.594 19.000 -1.234 0.000 0.818 2712 A HN 0.113 nan 8.150 nan 0.000 0.443 2713 V N 0.094 119.812 119.914 -0.327 0.000 2.343 2713 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 2713 V C 2.519 178.528 176.094 -0.142 0.000 1.051 2713 V CA 2.362 64.556 62.300 -0.177 0.000 1.036 2713 V CB -0.617 31.120 31.823 -0.142 0.000 0.654 2713 V HN 0.658 nan 8.190 nan 0.000 0.451 2714 K N 0.250 120.538 120.400 -0.187 0.000 2.025 2714 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 2714 K C 1.775 178.269 176.600 -0.177 0.000 1.049 2714 K CA 1.560 57.757 56.287 -0.150 0.000 0.933 2714 K CB -0.093 32.316 32.500 -0.153 0.000 0.714 2714 K HN 0.519 nan 8.250 nan 0.000 0.438 2715 E N 0.781 120.789 120.200 -0.319 0.000 2.438 2715 E HA -0.038 4.311 4.350 -0.002 0.000 0.192 2715 E C -0.498 176.009 176.600 -0.157 0.000 1.110 2715 E CA 0.028 56.203 56.400 -0.374 0.000 0.893 2715 E CB 0.344 29.537 29.700 -0.845 0.000 0.990 2715 E HN 0.152 nan 8.360 nan 0.000 0.490 2716 K N -1.424 118.949 120.400 -0.046 0.000 3.160 2716 K HA -0.197 4.122 4.320 -0.002 0.000 0.280 2716 K C -0.139 176.644 176.600 0.305 0.000 1.154 2716 K CA 0.741 57.092 56.287 0.107 0.000 0.822 2716 K CB -1.990 30.580 32.500 0.117 0.000 1.239 2716 K HN 0.379 nan 8.250 nan 0.000 0.489 2717 W N -0.176 121.076 121.300 -0.080 0.000 2.872 2717 W HA 0.329 4.990 4.660 0.001 0.000 0.266 2717 W C 0.685 177.178 176.519 -0.043 0.000 1.276 2717 W CA -0.149 57.163 57.345 -0.055 0.000 1.471 2717 W CB 0.222 29.631 29.460 -0.085 0.000 1.071 2717 W HN 0.123 nan 8.180 nan 0.000 0.619 2718 L N 0.946 122.239 121.223 0.117 0.000 2.410 2718 L HA 0.552 4.891 4.340 -0.002 0.000 0.270 2718 L C -2.638 174.220 176.870 -0.019 0.000 0.983 2718 L CA -2.208 52.657 54.840 0.041 0.000 0.822 2718 L CB 1.651 43.684 42.059 -0.044 0.000 1.285 2718 L HN -0.376 nan 8.230 nan 0.000 0.409 2719 P HA 0.067 nan 4.420 nan 0.000 0.269 2719 P C -0.139 177.120 177.300 -0.069 0.000 1.209 2719 P CA 0.086 63.173 63.100 -0.022 0.000 0.776 2719 P CB 0.305 31.990 31.700 -0.024 0.000 0.876 2720 Y N 3.301 123.527 120.300 -0.123 0.000 2.081 2720 Y HA -0.315 4.234 4.550 -0.002 0.000 0.280 2720 Y C 1.923 177.708 175.900 -0.192 0.000 1.163 2720 Y CA 1.954 59.965 58.100 -0.147 0.000 1.135 2720 Y CB -0.454 37.938 38.460 -0.114 0.000 0.970 2720 Y HN 0.414 nan 8.280 nan 0.000 0.498 2721 E N 0.362 120.494 120.200 -0.115 0.000 2.086 2721 E HA -0.335 4.014 4.350 -0.002 0.000 0.200 2721 E C 2.395 178.739 176.600 -0.428 0.000 1.012 2721 E CA 1.461 57.728 56.400 -0.222 0.000 0.812 2721 E CB -0.702 28.950 29.700 -0.079 0.000 0.743 2721 E HN 0.624 nan 8.360 nan 0.000 0.453 2722 A N 1.605 124.160 122.820 -0.441 0.000 1.855 2722 A HA -0.042 4.277 4.320 -0.002 0.000 0.215 2722 A C 2.584 179.512 177.584 -1.094 0.000 1.191 2722 A CA 1.775 53.360 52.037 -0.753 0.000 0.613 2722 A CB -1.237 17.401 19.000 -0.603 0.000 0.829 2722 A HN 0.349 nan 8.150 nan 0.000 0.442 2723 G N -0.771 107.598 108.800 -0.717 0.000 2.440 2723 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 2723 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 2723 G C 1.651 176.222 174.900 -0.549 0.000 1.154 2723 G CA 1.204 45.984 45.100 -0.533 0.000 0.767 2723 G HN 0.647 nan 8.290 nan 0.000 0.552 2724 Q N 0.748 120.106 119.800 -0.736 0.000 2.050 2724 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 2724 Q C 2.728 178.350 176.000 -0.629 0.000 0.980 2724 Q CA 1.805 57.177 55.803 -0.719 0.000 0.840 2724 Q CB -0.183 27.991 28.738 -0.939 0.000 0.898 2724 Q HN 0.668 nan 8.270 nan 0.000 0.424 2725 R N -0.777 119.300 120.500 -0.706 0.000 2.092 2725 R HA -0.095 4.244 4.340 -0.002 0.000 0.231 2725 R C 2.153 177.802 176.300 -1.085 0.000 1.119 2725 R CA 1.528 57.062 56.100 -0.944 0.000 0.970 2725 R CB -0.929 28.837 30.300 -0.891 0.000 0.864 2725 R HN 0.274 nan 8.270 nan 0.000 0.440 2726 F N 1.739 121.318 119.950 -0.618 0.000 2.126 2726 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 2726 F C 2.365 178.068 175.800 -0.162 0.000 1.096 2726 F CA 0.626 58.491 58.000 -0.224 0.000 1.255 2726 F CB -0.175 38.810 39.000 -0.025 0.000 0.997 2726 F HN -0.060 nan 8.300 nan 0.000 0.479 2727 L N -0.077 121.127 121.223 -0.031 0.000 2.093 2727 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 2727 L C 2.209 179.078 176.870 -0.002 0.000 1.085 2727 L CA 1.301 56.139 54.840 -0.003 0.000 0.755 2727 L CB -0.614 41.396 42.059 -0.082 0.000 0.904 2727 L HN 0.197 nan 8.230 nan 0.000 0.435 2728 E N -0.058 120.006 120.200 -0.227 0.000 2.072 2728 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 2728 E C 2.193 178.903 176.600 0.184 0.000 0.985 2728 E CA 1.079 57.377 56.400 -0.171 0.000 0.801 2728 E CB -0.159 29.140 29.700 -0.669 0.000 0.750 2728 E HN 0.451 nan 8.360 nan 0.000 0.452 2729 F N 1.690 121.649 119.950 0.015 0.000 2.095 2729 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 2729 F C 2.641 178.472 175.800 0.052 0.000 1.104 2729 F CA 0.834 58.772 58.000 -0.103 0.000 1.232 2729 F CB -0.148 38.723 39.000 -0.215 0.000 0.987 2729 F HN 0.017 nan 8.300 nan 0.000 0.475 2730 Q N -0.716 119.265 119.800 0.302 0.000 2.079 2730 Q HA -0.233 4.106 4.340 -0.002 0.000 0.200 2730 Q C 1.996 178.140 176.000 0.240 0.000 0.974 2730 Q CA 1.694 57.645 55.803 0.247 0.000 0.840 2730 Q CB -0.519 28.362 28.738 0.237 0.000 0.898 2730 Q HN 0.488 nan 8.270 nan 0.000 0.430 2731 Y N 1.472 121.884 120.300 0.185 0.000 2.128 2731 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 2731 Y C 1.765 177.794 175.900 0.215 0.000 1.154 2731 Y CA 1.393 59.609 58.100 0.192 0.000 1.149 2731 Y CB -0.130 38.456 38.460 0.209 0.000 0.976 2731 Y HN 0.011 nan 8.280 nan 0.000 0.505 2732 L N -0.371 121.039 121.223 0.312 0.000 2.362 2732 L HA -0.115 4.224 4.340 -0.002 0.000 0.219 2732 L C 1.636 178.586 176.870 0.132 0.000 1.134 2732 L CA 1.579 56.565 54.840 0.243 0.000 0.807 2732 L CB -0.621 41.714 42.059 0.460 0.000 0.927 2732 L HN 0.379 nan 8.230 nan 0.000 0.447 2733 T N -4.462 110.166 114.554 0.124 0.000 3.215 2733 T HA 0.480 4.829 4.350 -0.002 0.000 0.271 2733 T C 1.042 175.768 174.700 0.044 0.000 1.012 2733 T CA 0.287 62.444 62.100 0.094 0.000 0.899 2733 T CB 0.908 69.850 68.868 0.124 0.000 1.089 2733 T HN 0.355 nan 8.240 nan 0.000 0.552 2734 G N -0.505 108.280 108.800 -0.025 0.000 2.485 2734 G HA2 0.391 4.350 3.960 -0.002 0.000 0.181 2734 G HA3 0.391 4.350 3.960 -0.002 0.000 0.181 2734 G C 0.510 175.386 174.900 -0.039 0.000 0.999 2734 G CA -0.133 44.951 45.100 -0.026 0.000 0.721 2734 G HN 1.685 nan 8.290 nan 0.000 0.486 2735 G N -0.627 108.149 108.800 -0.040 0.000 2.406 2735 G HA2 0.323 4.282 3.960 -0.002 0.000 0.680 2735 G HA3 0.323 4.282 3.960 -0.002 0.000 0.680 2735 G C -0.244 174.759 174.900 0.172 0.000 1.338 2735 G CA -0.460 44.664 45.100 0.042 0.000 0.941 2735 G HN 1.003 nan 8.290 nan 0.000 0.633 2736 L N -0.011 121.362 121.223 0.250 0.000 2.514 2736 L HA 0.269 4.608 4.340 -0.002 0.000 0.280 2736 L C 1.119 178.134 176.870 0.242 0.000 1.223 2736 L CA -0.354 54.646 54.840 0.267 0.000 0.864 2736 L CB 0.416 42.672 42.059 0.328 0.000 1.118 2736 L HN 0.411 nan 8.230 nan 0.000 0.494 2737 V N 1.569 121.622 119.914 0.230 0.000 2.607 2737 V HA 0.117 4.236 4.120 -0.002 0.000 0.289 2737 V C -0.087 176.137 176.094 0.217 0.000 1.053 2737 V CA -0.293 62.117 62.300 0.183 0.000 0.996 2737 V CB 1.708 33.618 31.823 0.144 0.000 0.995 2737 V HN 0.714 nan 8.190 nan 0.000 0.476 2738 D N 5.219 125.723 120.400 0.172 0.000 2.461 2738 D HA 0.409 5.048 4.640 -0.002 0.000 0.240 2738 D C -1.841 174.494 176.300 0.058 0.000 1.094 2738 D CA -2.110 52.033 54.000 0.238 0.000 0.868 2738 D CB 2.215 43.123 40.800 0.180 0.000 1.062 2738 D HN 0.127 nan 8.370 nan 0.000 0.530 2739 P HA -0.177 nan 4.420 nan 0.000 0.216 2739 P C 1.149 178.420 177.300 -0.049 0.000 1.153 2739 P CA 0.904 63.946 63.100 -0.097 0.000 0.858 2739 P CB 0.318 31.997 31.700 -0.034 0.000 0.789 2740 E N -0.678 119.538 120.200 0.026 0.000 2.187 2740 E HA -0.146 4.203 4.350 -0.002 0.000 0.199 2740 E C 1.563 178.175 176.600 0.019 0.000 1.004 2740 E CA 1.809 58.227 56.400 0.030 0.000 0.813 2740 E CB -0.361 29.370 29.700 0.053 0.000 0.736 2740 E HN 0.281 nan 8.360 nan 0.000 0.468 2741 V N -4.025 115.901 119.914 0.020 0.000 3.432 2741 V HA 0.241 4.360 4.120 -0.002 0.000 0.298 2741 V C 1.006 177.140 176.094 0.067 0.000 1.464 2741 V CA 0.838 63.155 62.300 0.029 0.000 1.046 2741 V CB -0.222 31.611 31.823 0.018 0.000 0.887 2741 V HN 0.471 nan 8.190 nan 0.000 0.441 2742 H N 0.251 119.225 119.070 -0.160 0.000 4.807 2742 H HA -0.213 4.343 4.556 -0.001 0.000 0.103 2742 H C 1.089 176.329 175.328 -0.147 0.000 0.622 2742 H CA 0.764 56.643 56.048 -0.282 0.000 1.203 2742 H CB -1.218 28.467 29.762 -0.128 0.000 0.637 2742 H HN 0.788 nan 8.280 nan 0.000 0.601 2743 G N 1.120 109.966 108.800 0.077 0.000 2.634 2743 G HA2 0.419 4.378 3.960 -0.002 0.000 0.255 2743 G HA3 0.419 4.378 3.960 -0.002 0.000 0.255 2743 G C -0.109 174.850 174.900 0.099 0.000 1.205 2743 G CA -0.311 44.825 45.100 0.060 0.000 0.884 2743 G HN 0.278 nan 8.290 nan 0.000 0.549 2744 R N -0.832 119.727 120.500 0.100 0.000 2.596 2744 R HA 0.567 4.906 4.340 -0.002 0.000 0.267 2744 R C 0.340 176.686 176.300 0.078 0.000 1.026 2744 R CA -0.611 55.557 56.100 0.112 0.000 1.087 2744 R CB 1.120 31.482 30.300 0.104 0.000 1.132 2744 R HN 0.663 nan 8.270 nan 0.000 0.531 2745 I N -2.939 117.684 120.570 0.088 0.000 3.074 2745 I HA 0.491 4.660 4.170 -0.002 0.000 0.310 2745 I C 0.270 176.428 176.117 0.068 0.000 1.153 2745 I CA -1.089 60.243 61.300 0.052 0.000 0.993 2745 I CB 2.243 40.253 38.000 0.016 0.000 1.237 2745 I HN 0.556 nan 8.210 nan 0.000 0.443 2746 S N 0.840 116.567 115.700 0.046 0.000 2.608 2746 S HA 0.121 4.590 4.470 -0.002 0.000 0.261 2746 S C 1.254 175.909 174.600 0.091 0.000 1.314 2746 S CA 0.214 58.455 58.200 0.068 0.000 0.992 2746 S CB 1.097 64.323 63.200 0.043 0.000 0.935 2746 S HN 0.934 nan 8.310 nan 0.000 0.564 2747 T N -2.114 112.522 114.554 0.138 0.000 2.867 2747 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 2747 T C 1.491 176.227 174.700 0.060 0.000 1.057 2747 T CA 1.263 63.445 62.100 0.136 0.000 1.136 2747 T CB -0.707 68.263 68.868 0.171 0.000 0.874 2747 T HN 0.793 nan 8.240 nan 0.000 0.466 2748 E N 0.961 121.188 120.200 0.044 0.000 2.077 2748 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 2748 E C 2.260 178.848 176.600 -0.020 0.000 0.989 2748 E CA 1.505 57.913 56.400 0.013 0.000 0.800 2748 E CB -0.173 29.534 29.700 0.012 0.000 0.746 2748 E HN 0.596 nan 8.360 nan 0.000 0.452 2749 E N 0.341 120.523 120.200 -0.030 0.000 2.150 2749 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 2749 E C 1.647 178.147 176.600 -0.168 0.000 0.985 2749 E CA 1.299 57.648 56.400 -0.085 0.000 0.814 2749 E CB -0.253 29.402 29.700 -0.075 0.000 0.752 2749 E HN 0.341 nan 8.360 nan 0.000 0.466 2750 A N 0.388 123.137 122.820 -0.119 0.000 1.930 2750 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 2750 A C 2.293 179.808 177.584 -0.114 0.000 1.175 2750 A CA 1.206 53.140 52.037 -0.171 0.000 0.627 2750 A CB -0.547 18.499 19.000 0.077 0.000 0.815 2750 A HN 0.346 nan 8.150 nan 0.000 0.443 2751 I N -1.136 119.406 120.570 -0.046 0.000 2.202 2751 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 2751 I C 2.725 178.809 176.117 -0.056 0.000 1.091 2751 I CA 1.488 62.775 61.300 -0.023 0.000 1.368 2751 I CB -0.311 37.684 38.000 -0.008 0.000 1.058 2751 I HN 0.349 nan 8.210 nan 0.000 0.410 2752 R N 1.412 121.863 120.500 -0.082 0.000 2.105 2752 R HA -0.185 4.154 4.340 -0.002 0.000 0.239 2752 R C 2.016 178.242 176.300 -0.122 0.000 1.135 2752 R CA 1.480 57.528 56.100 -0.086 0.000 0.967 2752 R CB -0.034 30.214 30.300 -0.086 0.000 0.861 2752 R HN 0.283 nan 8.270 nan 0.000 0.442 2753 K N -1.080 119.180 120.400 -0.233 0.000 2.486 2753 K HA 0.004 4.323 4.320 -0.002 0.000 0.194 2753 K C 0.919 177.438 176.600 -0.134 0.000 1.033 2753 K CA 0.710 56.807 56.287 -0.317 0.000 1.004 2753 K CB 0.355 32.354 32.500 -0.835 0.000 0.798 2753 K HN 0.546 nan 8.250 nan 0.000 0.495 2754 G N 0.803 109.575 108.800 -0.047 0.000 2.176 2754 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.253 2754 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.253 2754 G C 0.809 175.835 174.900 0.211 0.000 0.979 2754 G CA 0.134 45.275 45.100 0.068 0.000 0.641 2754 G HN 0.380 nan 8.290 nan 0.000 0.530 2755 F N 0.848 120.786 119.950 -0.021 0.000 2.161 2755 F HA 0.108 4.635 4.527 -0.001 0.000 0.300 2755 F C 1.768 177.554 175.800 -0.023 0.000 1.089 2755 F CA 1.422 59.408 58.000 -0.023 0.000 1.282 2755 F CB -0.045 38.952 39.000 -0.005 0.000 1.010 2755 F HN 0.437 nan 8.300 nan 0.000 0.485 2756 I N -2.667 118.016 120.570 0.188 0.000 3.102 2756 I HA 0.399 4.568 4.170 -0.002 0.000 0.310 2756 I C -1.588 174.561 176.117 0.054 0.000 1.246 2756 I CA -1.313 60.043 61.300 0.093 0.000 0.979 2756 I CB 2.032 40.078 38.000 0.076 0.000 1.267 2756 I HN -0.235 nan 8.210 nan 0.000 0.451 2757 D N 1.864 122.283 120.400 0.033 0.000 2.494 2757 D HA 0.420 5.059 4.640 -0.002 0.000 0.259 2757 D C 1.184 177.490 176.300 0.011 0.000 1.109 2757 D CA -0.346 53.664 54.000 0.017 0.000 1.040 2757 D CB 0.892 41.699 40.800 0.011 0.000 1.175 2757 D HN 0.737 nan 8.370 nan 0.000 0.584 2758 G N -0.732 108.071 108.800 0.006 0.000 2.442 2758 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 2758 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 2758 G C 1.480 176.381 174.900 0.001 0.000 1.141 2758 G CA 0.393 45.495 45.100 0.003 0.000 0.763 2758 G HN 0.241 nan 8.290 nan 0.000 0.554 2759 R N 0.605 121.106 120.500 0.001 0.000 2.073 2759 R HA 0.005 4.344 4.340 -0.002 0.000 0.234 2759 R C 3.026 179.326 176.300 0.000 0.000 1.134 2759 R CA 1.378 57.478 56.100 0.001 0.000 0.952 2759 R CB -1.020 29.280 30.300 -0.000 0.000 0.850 2759 R HN 0.342 nan 8.270 nan 0.000 0.433 2760 A N 0.956 123.778 122.820 0.004 0.000 1.933 2760 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 2760 A C 2.366 179.930 177.584 -0.033 0.000 1.175 2760 A CA 1.838 53.873 52.037 -0.004 0.000 0.628 2760 A CB -0.528 18.478 19.000 0.011 0.000 0.814 2760 A HN 0.382 nan 8.150 nan 0.000 0.444 2761 A N -0.714 122.091 122.820 -0.025 0.000 1.877 2761 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 2761 A C 2.162 179.709 177.584 -0.062 0.000 1.186 2761 A CA 2.172 54.181 52.037 -0.047 0.000 0.620 2761 A CB -0.549 18.445 19.000 -0.011 0.000 0.822 2761 A HN 0.556 nan 8.150 nan 0.000 0.443 2762 Q N 0.026 119.810 119.800 -0.026 0.000 2.084 2762 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 2762 Q C 2.155 178.149 176.000 -0.010 0.000 0.978 2762 Q CA 1.979 57.774 55.803 -0.013 0.000 0.844 2762 Q CB -0.353 28.385 28.738 0.000 0.000 0.898 2762 Q HN 0.645 nan 8.270 nan 0.000 0.426 2763 R N -0.466 120.031 120.500 -0.005 0.000 2.080 2763 R HA -0.102 4.237 4.340 -0.002 0.000 0.236 2763 R C 2.442 178.783 176.300 0.068 0.000 1.137 2763 R CA 1.694 57.811 56.100 0.029 0.000 0.943 2763 R CB -0.567 29.739 30.300 0.010 0.000 0.846 2763 R HN 0.333 nan 8.270 nan 0.000 0.431 2764 L N 0.665 121.851 121.223 -0.062 0.000 2.042 2764 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 2764 L C 2.537 179.217 176.870 -0.316 0.000 1.076 2764 L CA 1.526 56.257 54.840 -0.181 0.000 0.749 2764 L CB -0.399 41.359 42.059 -0.503 0.000 0.893 2764 L HN 0.292 nan 8.230 nan 0.000 0.432 2765 Q N -0.768 118.854 119.800 -0.296 0.000 2.167 2765 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 2765 Q C 0.624 176.625 176.000 0.001 0.000 0.970 2765 Q CA 0.845 56.573 55.803 -0.125 0.000 0.855 2765 Q CB -0.066 28.660 28.738 -0.020 0.000 0.911 2765 Q HN 0.260 nan 8.270 nan 0.000 0.438 2766 D N 0.421 120.824 120.400 0.005 0.000 2.619 2766 D HA -0.018 4.621 4.640 -0.002 0.000 0.224 2766 D C 0.717 176.975 176.300 -0.070 0.000 1.133 2766 D CA 0.083 54.085 54.000 0.002 0.000 1.017 2766 D CB 0.251 41.068 40.800 0.029 0.000 1.077 2766 D HN 0.182 nan 8.370 nan 0.000 0.503 2767 T N -1.624 112.793 114.554 -0.228 0.000 2.946 2767 T HA -0.234 4.115 4.350 -0.002 0.000 0.271 2767 T C 1.827 176.254 174.700 -0.455 0.000 1.104 2767 T CA 1.311 62.985 62.100 -0.711 0.000 1.114 2767 T CB -0.359 68.227 68.868 -0.470 0.000 0.867 2767 T HN 0.228 nan 8.240 nan 0.000 0.513 2768 S N 1.749 117.347 115.700 -0.171 0.000 2.481 2768 S HA -0.027 4.442 4.470 -0.002 0.000 0.231 2768 S C 1.943 176.539 174.600 -0.007 0.000 0.996 2768 S CA 0.639 58.795 58.200 -0.073 0.000 0.942 2768 S CB -0.609 62.572 63.200 -0.032 0.000 0.768 2768 S HN 0.740 nan 8.310 nan 0.000 0.520 2769 S N -0.743 114.980 115.700 0.039 0.000 2.554 2769 S HA 0.331 4.800 4.470 -0.002 0.000 0.226 2769 S C 0.175 174.916 174.600 0.234 0.000 0.980 2769 S CA -0.936 57.333 58.200 0.114 0.000 0.939 2769 S CB -0.781 62.477 63.200 0.097 0.000 0.832 2769 S HN 0.571 nan 8.310 nan 0.000 0.486 2770 Y N 2.383 122.705 120.300 0.037 0.000 2.702 2770 Y HA 0.218 4.767 4.550 -0.001 0.000 0.336 2770 Y C 1.373 177.296 175.900 0.040 0.000 1.235 2770 Y CA -0.433 57.689 58.100 0.037 0.000 1.492 2770 Y CB 0.308 38.810 38.460 0.070 0.000 1.308 2770 Y HN 0.371 nan 8.280 nan 0.000 0.589 2771 A N 4.482 127.388 122.820 0.143 0.000 2.565 2771 A HA 0.004 4.323 4.320 -0.002 0.000 0.237 2771 A C 0.133 177.790 177.584 0.122 0.000 1.053 2771 A CA -0.495 51.595 52.037 0.088 0.000 0.755 2771 A CB 0.114 19.125 19.000 0.019 0.000 0.980 2771 A HN 0.576 nan 8.150 nan 0.000 0.506 2772 K N 3.561 124.022 120.400 0.102 0.000 2.278 2772 K HA 0.117 4.436 4.320 -0.002 0.000 0.237 2772 K C 0.815 177.475 176.600 0.099 0.000 1.229 2772 K CA 0.144 56.494 56.287 0.106 0.000 1.155 2772 K CB -0.392 32.156 32.500 0.080 0.000 1.590 2772 K HN 0.757 nan 8.250 nan 0.000 0.290 2773 I N -1.985 118.658 120.570 0.122 0.000 3.564 2773 I HA 0.078 4.247 4.170 -0.002 0.000 0.294 2773 I C 0.018 176.219 176.117 0.140 0.000 1.289 2773 I CA 0.172 61.540 61.300 0.114 0.000 1.325 2773 I CB 0.054 38.117 38.000 0.105 0.000 1.039 2773 I HN 0.053 nan 8.210 nan 0.000 0.474 2774 L N 0.722 122.035 121.223 0.150 0.000 2.333 2774 L HA 0.499 4.838 4.340 -0.002 0.000 0.269 2774 L C -0.286 176.641 176.870 0.094 0.000 1.010 2774 L CA -0.643 54.280 54.840 0.138 0.000 0.818 2774 L CB 1.953 44.113 42.059 0.167 0.000 1.306 2774 L HN -0.115 nan 8.230 nan 0.000 0.430 2775 T N 0.824 115.424 114.554 0.077 0.000 2.738 2775 T HA 0.086 4.435 4.350 -0.002 0.000 0.298 2775 T C -0.121 174.609 174.700 0.050 0.000 0.962 2775 T CA -0.248 61.886 62.100 0.056 0.000 0.972 2775 T CB 0.497 69.392 68.868 0.046 0.000 0.928 2775 T HN 0.594 nan 8.240 nan 0.000 0.474 2776 C N 7.367 126.694 119.300 0.044 0.000 2.519 2776 C HA 0.083 4.542 4.460 -0.002 0.000 0.402 2776 C C -0.787 174.221 174.990 0.030 0.000 1.475 2776 C CA -1.383 57.655 59.018 0.034 0.000 1.504 2776 C CB -0.177 27.579 27.740 0.028 0.000 2.454 2776 C HN 0.685 nan 8.230 nan 0.000 0.615 2777 P HA -0.115 nan 4.420 nan 0.000 0.221 2777 P C 1.289 178.602 177.300 0.023 0.000 1.145 2777 P CA 1.314 64.429 63.100 0.025 0.000 0.795 2777 P CB 0.067 31.782 31.700 0.024 0.000 0.775 2778 K N -0.657 119.758 120.400 0.026 0.000 2.108 2778 K HA -0.024 4.295 4.320 -0.002 0.000 0.204 2778 K C 1.906 178.520 176.600 0.022 0.000 1.036 2778 K CA 1.620 57.923 56.287 0.026 0.000 0.965 2778 K CB -0.413 32.106 32.500 0.033 0.000 0.804 2778 K HN 0.071 nan 8.250 nan 0.000 0.454 2779 T N -0.945 113.622 114.554 0.021 0.000 3.043 2779 T HA 0.079 4.428 4.350 -0.002 0.000 0.263 2779 T C 0.477 175.189 174.700 0.020 0.000 1.094 2779 T CA 0.363 62.475 62.100 0.019 0.000 1.127 2779 T CB 0.095 68.974 68.868 0.018 0.000 0.905 2779 T HN 0.172 nan 8.240 nan 0.000 0.490 2780 K N 0.197 120.610 120.400 0.022 0.000 3.407 2780 K HA -0.106 4.213 4.320 -0.002 0.000 0.312 2780 K C -0.030 176.585 176.600 0.025 0.000 1.302 2780 K CA 0.414 56.715 56.287 0.023 0.000 0.931 2780 K CB -2.596 29.916 32.500 0.019 0.000 1.257 2780 K HN 0.520 nan 8.250 nan 0.000 0.454 2781 L N 1.332 122.571 121.223 0.026 0.000 2.399 2781 L HA 0.247 4.586 4.340 -0.002 0.000 0.265 2781 L C 0.942 177.833 176.870 0.036 0.000 1.089 2781 L CA -0.851 54.005 54.840 0.028 0.000 0.802 2781 L CB 0.535 42.609 42.059 0.025 0.000 1.180 2781 L HN -0.201 nan 8.230 nan 0.000 0.454 2782 K N 3.504 123.927 120.400 0.039 0.000 2.339 2782 K HA 0.465 4.784 4.320 -0.002 0.000 0.286 2782 K C -0.471 176.163 176.600 0.056 0.000 1.050 2782 K CA -0.007 56.310 56.287 0.050 0.000 0.956 2782 K CB 0.827 33.356 32.500 0.049 0.000 0.990 2782 K HN 0.528 nan 8.250 nan 0.000 0.475 2783 I N -2.081 118.531 120.570 0.071 0.000 3.074 2783 I HA 0.474 4.643 4.170 -0.002 0.000 0.310 2783 I C 0.144 176.332 176.117 0.119 0.000 1.153 2783 I CA -0.984 60.362 61.300 0.077 0.000 0.993 2783 I CB 2.245 40.278 38.000 0.055 0.000 1.237 2783 I HN 0.478 nan 8.210 nan 0.000 0.443 2784 S N 1.720 117.503 115.700 0.138 0.000 2.707 2784 S HA 0.313 4.782 4.470 -0.002 0.000 0.276 2784 S C 0.610 175.368 174.600 0.263 0.000 1.179 2784 S CA -0.277 58.059 58.200 0.227 0.000 0.992 2784 S CB 0.874 64.228 63.200 0.257 0.000 1.030 2784 S HN 0.776 nan 8.310 nan 0.000 0.554 2785 Y N 0.942 121.413 120.300 0.285 0.000 2.373 2785 Y HA 0.034 4.583 4.550 -0.001 0.000 0.293 2785 Y C 2.346 178.380 175.900 0.224 0.000 1.129 2785 Y CA 1.874 60.157 58.100 0.305 0.000 1.226 2785 Y CB -0.259 38.516 38.460 0.525 0.000 1.000 2785 Y HN 0.788 nan 8.280 nan 0.000 0.549 2786 K N 0.632 121.193 120.400 0.269 0.000 2.057 2786 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 2786 K C 1.575 178.171 176.600 -0.006 0.000 1.050 2786 K CA 2.138 58.473 56.287 0.080 0.000 0.935 2786 K CB -0.542 31.917 32.500 -0.068 0.000 0.715 2786 K HN 0.220 nan 8.250 nan 0.000 0.439 2787 D N 0.310 120.720 120.400 0.016 0.000 2.123 2787 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 2787 D C 1.764 178.035 176.300 -0.048 0.000 0.992 2787 D CA 1.655 55.651 54.000 -0.006 0.000 0.833 2787 D CB -0.332 40.483 40.800 0.025 0.000 0.954 2787 D HN 0.358 nan 8.370 nan 0.000 0.455 2788 A N 0.868 123.634 122.820 -0.090 0.000 1.902 2788 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 2788 A C 2.418 179.874 177.584 -0.214 0.000 1.181 2788 A CA 0.990 52.924 52.037 -0.171 0.000 0.623 2788 A CB -0.736 18.090 19.000 -0.289 0.000 0.818 2788 A HN 0.199 nan 8.150 nan 0.000 0.443 2789 I N -0.036 120.374 120.570 -0.266 0.000 2.226 2789 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 2789 I C 2.119 178.180 176.117 -0.094 0.000 1.100 2789 I CA 1.199 62.389 61.300 -0.183 0.000 1.374 2789 I CB -0.495 37.434 38.000 -0.118 0.000 1.057 2789 I HN 0.301 nan 8.210 nan 0.000 0.413 2790 N N 1.118 119.775 118.700 -0.071 0.000 2.149 2790 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 2790 N C 1.807 177.290 175.510 -0.044 0.000 1.019 2790 N CA 1.316 54.339 53.050 -0.045 0.000 0.857 2790 N CB -0.264 38.203 38.487 -0.033 0.000 0.997 2790 N HN 0.395 nan 8.380 nan 0.000 0.426 2791 R N 0.618 121.088 120.500 -0.050 0.000 2.276 2791 R HA 0.103 4.442 4.340 -0.002 0.000 0.196 2791 R C 0.735 177.008 176.300 -0.045 0.000 0.961 2791 R CA -0.019 56.057 56.100 -0.040 0.000 1.024 2791 R CB 0.052 30.334 30.300 -0.030 0.000 0.940 2791 R HN 0.176 nan 8.270 nan 0.000 0.480 2792 S N 0.477 116.140 115.700 -0.062 0.000 2.593 2792 S HA 0.330 4.799 4.470 -0.002 0.000 0.269 2792 S C 0.065 174.631 174.600 -0.056 0.000 1.334 2792 S CA -0.447 57.718 58.200 -0.059 0.000 1.015 2792 S CB 1.014 64.168 63.200 -0.077 0.000 0.912 2792 S HN -0.059 nan 8.310 nan 0.000 0.541 2793 M N 1.478 121.041 119.600 -0.061 0.000 2.662 2793 M HA 0.507 4.986 4.480 -0.002 0.000 0.310 2793 M C -1.051 175.207 176.300 -0.070 0.000 1.204 2793 M CA -0.644 54.610 55.300 -0.077 0.000 0.891 2793 M CB 2.310 34.838 32.600 -0.120 0.000 1.732 2793 M HN 0.510 nan 8.290 nan 0.000 0.467 2794 V N 0.767 120.641 119.914 -0.066 0.000 2.439 2794 V HA 0.310 4.429 4.120 -0.002 0.000 0.282 2794 V C -0.039 176.018 176.094 -0.062 0.000 1.039 2794 V CA -0.776 61.494 62.300 -0.050 0.000 0.913 2794 V CB 1.297 33.097 31.823 -0.038 0.000 0.983 2794 V HN 0.813 nan 8.190 nan 0.000 0.460 2795 E N 2.965 123.139 120.200 -0.044 0.000 2.366 2795 E HA 0.055 4.404 4.350 -0.002 0.000 0.266 2795 E C -0.170 176.412 176.600 -0.030 0.000 1.051 2795 E CA -0.732 55.642 56.400 -0.042 0.000 0.884 2795 E CB 0.719 30.415 29.700 -0.007 0.000 1.006 2795 E HN 0.691 nan 8.360 nan 0.000 0.417 2796 D N 4.042 124.423 120.400 -0.031 0.000 2.554 2796 D HA -0.123 4.516 4.640 -0.002 0.000 0.251 2796 D C 1.083 177.377 176.300 -0.010 0.000 1.213 2796 D CA 0.408 54.395 54.000 -0.021 0.000 0.900 2796 D CB 0.112 40.902 40.800 -0.016 0.000 1.135 2796 D HN 0.586 nan 8.370 nan 0.000 0.522 2797 I N 3.396 123.959 120.570 -0.011 0.000 3.165 2797 I HA -0.462 3.707 4.170 -0.002 0.000 0.262 2797 I C 2.020 178.137 176.117 -0.001 0.000 0.643 2797 I CA 2.240 63.536 61.300 -0.006 0.000 1.476 2797 I CB -1.407 36.590 38.000 -0.005 0.000 1.099 2797 I HN 0.598 nan 8.210 nan 0.000 0.412 2798 T N -2.553 112.003 114.554 0.003 0.000 2.929 2798 T HA 0.163 4.512 4.350 -0.002 0.000 0.271 2798 T C 1.930 176.634 174.700 0.007 0.000 1.085 2798 T CA 1.218 63.324 62.100 0.011 0.000 1.125 2798 T CB -0.665 68.216 68.868 0.022 0.000 0.874 2798 T HN 1.541 nan 8.240 nan 0.000 0.494 2799 G N 1.329 110.129 108.800 0.000 0.000 2.245 2799 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.264 2799 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.264 2799 G C 0.088 174.987 174.900 -0.002 0.000 0.985 2799 G CA 0.219 45.318 45.100 -0.003 0.000 0.625 2799 G HN 0.665 nan 8.290 nan 0.000 0.536 2800 L N 0.746 121.972 121.223 0.004 0.000 2.499 2800 L HA 0.282 4.621 4.340 -0.002 0.000 0.273 2800 L C 1.294 178.163 176.870 -0.002 0.000 1.195 2800 L CA -0.337 54.507 54.840 0.007 0.000 0.882 2800 L CB 0.505 42.575 42.059 0.019 0.000 1.133 2800 L HN 0.262 nan 8.230 nan 0.000 0.483 2801 R N 4.063 124.560 120.500 -0.004 0.000 2.267 2801 R HA 0.476 4.815 4.340 -0.002 0.000 0.319 2801 R C -1.067 175.227 176.300 -0.009 0.000 1.067 2801 R CA -0.319 55.773 56.100 -0.015 0.000 0.936 2801 R CB 0.403 30.692 30.300 -0.018 0.000 1.006 2801 R HN 0.557 nan 8.270 nan 0.000 0.452 2802 L N 5.519 126.736 121.223 -0.009 0.000 2.334 2802 L HA 0.463 4.802 4.340 -0.002 0.000 0.276 2802 L C -0.446 176.433 176.870 0.016 0.000 1.014 2802 L CA -0.961 53.893 54.840 0.023 0.000 0.815 2802 L CB 1.830 43.926 42.059 0.061 0.000 1.268 2802 L HN 0.520 nan 8.230 nan 0.000 0.428 2803 L N 2.998 124.241 121.223 0.033 0.000 2.287 2803 L HA 0.370 4.709 4.340 -0.002 0.000 0.287 2803 L C 0.144 177.061 176.870 0.079 0.000 1.022 2803 L CA -0.458 54.397 54.840 0.024 0.000 0.814 2803 L CB 1.678 43.736 42.059 -0.002 0.000 1.217 2803 L HN 0.679 nan 8.230 nan 0.000 0.420 2804 E N 2.715 122.969 120.200 0.090 0.000 2.398 2804 E HA 0.416 4.765 4.350 -0.002 0.000 0.263 2804 E C -0.550 176.099 176.600 0.083 0.000 1.046 2804 E CA -0.139 56.348 56.400 0.145 0.000 0.908 2804 E CB 1.296 31.076 29.700 0.134 0.000 0.963 2804 E HN 0.640 nan 8.360 nan 0.000 0.431 2805 A N 1.282 124.144 122.820 0.069 0.000 2.515 2805 A HA 0.773 5.092 4.320 -0.002 0.000 0.298 2805 A C -1.339 176.253 177.584 0.013 0.000 1.059 2805 A CA -0.326 51.728 52.037 0.028 0.000 0.698 2805 A CB 1.917 20.921 19.000 0.008 0.000 1.289 2805 A HN 0.589 nan 8.150 nan 0.000 0.404 2806 A N 0.062 122.888 122.820 0.009 0.000 2.527 2806 A HA 0.742 5.061 4.320 -0.002 0.000 0.293 2806 A C 0.870 178.452 177.584 -0.002 0.000 1.117 2806 A CA 0.330 52.368 52.037 0.003 0.000 0.723 2806 A CB 1.197 20.205 19.000 0.013 0.000 1.313 2806 A HN 1.430 nan 8.150 nan 0.000 0.411 2807 S N -1.035 114.661 115.700 -0.006 0.000 2.406 2807 S HA 0.075 4.544 4.470 -0.002 0.000 0.228 2807 S C 0.727 175.328 174.600 0.000 0.000 1.020 2807 S CA 1.608 59.805 58.200 -0.006 0.000 0.965 2807 S CB -0.522 62.672 63.200 -0.009 0.000 0.798 2807 S HN 1.733 nan 8.310 nan 0.000 0.488 2808 V N -1.159 118.757 119.914 0.003 0.000 3.040 2808 V HA 0.685 4.804 4.120 -0.002 0.000 0.312 2808 V C 0.034 176.134 176.094 0.009 0.000 1.115 2808 V CA -1.046 61.258 62.300 0.006 0.000 0.998 2808 V CB 1.165 32.991 31.823 0.005 0.000 1.042 2808 V HN 0.075 nan 8.190 nan 0.000 0.433 2809 S N 1.500 117.207 115.700 0.011 0.000 2.558 2809 S HA 0.050 4.519 4.470 -0.002 0.000 0.293 2809 S C 1.417 176.024 174.600 0.013 0.000 1.292 2809 S CA 0.344 58.551 58.200 0.013 0.000 1.063 2809 S CB 0.529 63.737 63.200 0.013 0.000 0.831 2809 S HN 1.903 nan 8.310 nan 0.000 0.499 2810 S N 3.863 119.572 115.700 0.015 0.000 2.562 2810 S HA 0.182 4.651 4.470 -0.002 0.000 0.221 2810 S C 0.754 175.362 174.600 0.013 0.000 0.975 2810 S CA -0.063 58.146 58.200 0.015 0.000 0.918 2810 S CB 0.019 63.230 63.200 0.018 0.000 0.772 2810 S HN 0.589 nan 8.310 nan 0.000 0.531 2811 K N 0.000 120.408 120.400 0.013 0.000 2.780 2811 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 2811 K CA 0.000 56.294 56.287 0.011 0.000 0.838 2811 K CB 0.000 32.508 32.500 0.012 0.000 1.064 2811 K HN 0.000 nan 8.250 nan 0.000 0.543