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_B DATA FIRST_RESID 2613 DATA SEQUENCE LEESSPIAAI FDTENLEKIS ITEGIERGIV DSITGQRLLE AQACTGGIIH DATA SEQUENCE PTTGQKLSLQ DAVSQGVIDQ DMATRLKPAQ KAFIGFEGVX XXKKMSAAEA DATA SEQUENCE VKEKWLPYEA GQRFLEFQYL TGGLVDPEVH GRISTEEAIR KGFIDGRAAQ DATA SEQUENCE RLQDTSSYAK ILTCPKTKLK ISYKDAINRS MVEDITGLRL LEAASV 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 2613 L HA 0.000 nan 4.340 nan 0.000 0.249 2613 L C 0.000 176.870 176.870 -0.001 0.000 1.165 2613 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 2613 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 2614 E N 1.121 121.322 120.200 0.001 0.000 2.122 2614 E HA 0.047 4.397 4.350 0.000 0.000 0.190 2614 E C 0.233 176.839 176.600 0.010 0.000 0.977 2614 E CA 1.222 57.626 56.400 0.007 0.000 0.820 2614 E CB 0.295 30.000 29.700 0.007 0.000 0.770 2614 E HN 0.806 nan 8.360 nan 0.000 0.462 2615 E N -0.207 119.993 120.200 -0.001 0.000 2.392 2615 E HA 0.605 4.955 4.350 0.000 0.000 0.269 2615 E C -0.492 176.120 176.600 0.021 0.000 0.924 2615 E CA -0.930 55.471 56.400 0.002 0.000 0.784 2615 E CB 2.405 32.079 29.700 -0.044 0.000 1.292 2615 E HN -0.092 nan 8.360 nan 0.000 0.447 2616 S N 0.013 115.740 115.700 0.044 0.000 2.688 2616 S HA 0.310 4.780 4.470 0.000 0.000 0.269 2616 S C -1.219 173.421 174.600 0.067 0.000 1.060 2616 S CA -0.081 58.144 58.200 0.041 0.000 0.844 2616 S CB 0.124 63.340 63.200 0.027 0.000 1.095 2616 S HN 0.873 nan 8.310 nan 0.000 0.466 2617 S N 1.942 117.672 115.700 0.049 0.000 2.566 2617 S HA 0.447 4.918 4.470 0.000 0.000 0.280 2617 S C -2.723 171.931 174.600 0.090 0.000 1.343 2617 S CA -0.471 57.763 58.200 0.056 0.000 1.036 2617 S CB -0.294 62.925 63.200 0.032 0.000 0.866 2617 S HN 0.530 nan 8.310 nan 0.000 0.526 2618 P HA 0.265 nan 4.420 nan 0.000 0.272 2618 P C -0.339 177.029 177.300 0.112 0.000 1.223 2618 P CA -0.501 62.708 63.100 0.182 0.000 0.784 2618 P CB 0.256 32.019 31.700 0.105 0.000 0.923 2619 I N 1.407 122.053 120.570 0.128 0.000 2.668 2619 I HA -0.048 4.122 4.170 0.000 0.000 0.285 2619 I C 1.425 177.565 176.117 0.038 0.000 1.168 2619 I CA 0.438 61.753 61.300 0.025 0.000 1.424 2619 I CB 0.540 38.516 38.000 -0.040 0.000 1.377 2619 I HN 0.446 nan 8.210 nan 0.000 0.560 2620 A N 5.460 128.292 122.820 0.020 0.000 1.956 2620 A HA 0.613 4.933 4.320 0.000 0.000 0.212 2620 A C 0.959 178.547 177.584 0.007 0.000 1.188 2620 A CA 1.082 53.127 52.037 0.013 0.000 0.675 2620 A CB 0.130 19.141 19.000 0.018 0.000 0.845 2620 A HN 0.804 nan 8.150 nan 0.000 0.455 2621 A N -1.439 121.391 122.820 0.017 0.000 2.594 2621 A HA 0.642 4.962 4.320 0.000 0.000 0.307 2621 A C -1.563 176.043 177.584 0.036 0.000 1.203 2621 A CA -0.449 51.599 52.037 0.017 0.000 0.644 2621 A CB 0.300 19.312 19.000 0.020 0.000 1.349 2621 A HN 0.117 nan 8.150 nan 0.000 0.510 2622 I N 0.130 120.722 120.570 0.038 0.000 2.493 2622 I HA 0.463 4.633 4.170 0.000 0.000 0.298 2622 I C -1.268 174.906 176.117 0.094 0.000 0.998 2622 I CA -0.268 61.064 61.300 0.054 0.000 1.137 2622 I CB 1.400 39.406 38.000 0.011 0.000 1.310 2622 I HN 0.613 nan 8.210 nan 0.000 0.445 2623 F N 5.017 124.960 119.950 -0.011 0.000 2.347 2623 F HA 0.292 4.819 4.527 0.000 0.000 0.366 2623 F C 0.343 176.139 175.800 -0.007 0.000 1.107 2623 F CA -0.776 57.219 58.000 -0.009 0.000 1.058 2623 F CB 0.557 39.551 39.000 -0.009 0.000 1.236 2623 F HN 0.377 nan 8.300 nan 0.000 0.456 2624 D N 4.735 124.826 120.400 -0.515 0.000 2.359 2624 D HA 0.045 4.685 4.640 0.000 0.000 0.250 2624 D C 1.088 177.110 176.300 -0.464 0.000 1.264 2624 D CA 0.339 54.128 54.000 -0.351 0.000 0.911 2624 D CB 1.215 41.849 40.800 -0.276 0.000 1.056 2624 D HN 0.661 nan 8.370 nan 0.000 0.499 2625 T N 3.009 117.468 114.554 -0.159 0.000 2.720 2625 T HA -0.220 4.130 4.350 0.000 0.000 0.268 2625 T C 1.573 176.250 174.700 -0.037 0.000 1.037 2625 T CA 1.448 63.552 62.100 0.007 0.000 1.144 2625 T CB -0.046 68.885 68.868 0.106 0.000 0.864 2625 T HN 0.605 nan 8.240 nan 0.000 0.444 2626 E N 0.952 121.118 120.200 -0.056 0.000 2.085 2626 E HA -0.157 4.194 4.350 0.000 0.000 0.194 2626 E C 1.499 178.060 176.600 -0.066 0.000 0.994 2626 E CA 1.026 57.401 56.400 -0.043 0.000 0.801 2626 E CB 0.032 29.708 29.700 -0.039 0.000 0.743 2626 E HN 0.341 nan 8.360 nan 0.000 0.453 2627 N N 0.199 118.824 118.700 -0.126 0.000 2.230 2627 N HA 0.079 4.819 4.740 0.000 0.000 0.202 2627 N C -0.143 175.259 175.510 -0.180 0.000 1.119 2627 N CA 0.112 53.084 53.050 -0.130 0.000 0.851 2627 N CB 0.532 38.939 38.487 -0.132 0.000 0.990 2627 N HN 0.162 nan 8.380 nan 0.000 0.497 2628 L N 1.463 122.539 121.223 -0.246 0.000 3.854 2628 L HA -0.286 4.054 4.340 0.000 0.000 0.460 2628 L C -0.145 176.498 176.870 -0.379 0.000 1.228 2628 L CA 0.834 55.533 54.840 -0.234 0.000 0.760 2628 L CB -1.702 40.404 42.059 0.077 0.000 1.597 2628 L HN 0.399 nan 8.230 nan 0.000 0.852 2629 E N -0.948 118.750 120.200 -0.837 0.000 2.392 2629 E HA 0.512 4.862 4.350 0.000 0.000 0.279 2629 E C -0.908 175.395 176.600 -0.495 0.000 0.964 2629 E CA -1.323 54.812 56.400 -0.442 0.000 0.777 2629 E CB 1.816 31.394 29.700 -0.204 0.000 1.249 2629 E HN 0.179 nan 8.360 nan 0.000 0.449 2630 K N 3.332 123.674 120.400 -0.097 0.000 2.276 2630 K HA 0.414 4.734 4.320 0.000 0.000 0.283 2630 K C -0.315 176.262 176.600 -0.038 0.000 1.044 2630 K CA -0.431 55.869 56.287 0.021 0.000 0.944 2630 K CB 0.484 33.069 32.500 0.143 0.000 1.012 2630 K HN 0.597 nan 8.250 nan 0.000 0.472 2631 I N -0.130 120.413 120.570 -0.044 0.000 3.074 2631 I HA 0.425 4.595 4.170 0.000 0.000 0.310 2631 I C -0.190 175.905 176.117 -0.036 0.000 1.153 2631 I CA -1.117 60.154 61.300 -0.049 0.000 0.993 2631 I CB 1.990 39.948 38.000 -0.070 0.000 1.237 2631 I HN 0.651 nan 8.210 nan 0.000 0.443 2632 S N 2.270 117.939 115.700 -0.052 0.000 2.600 2632 S HA 0.371 4.841 4.470 0.000 0.000 0.265 2632 S C 0.938 175.512 174.600 -0.042 0.000 1.325 2632 S CA -0.552 57.611 58.200 -0.061 0.000 1.002 2632 S CB 1.146 64.288 63.200 -0.095 0.000 0.921 2632 S HN 0.687 nan 8.310 nan 0.000 0.554 2633 I N 0.971 121.519 120.570 -0.037 0.000 2.226 2633 I HA -0.186 3.984 4.170 0.000 0.000 0.245 2633 I C 2.716 178.819 176.117 -0.023 0.000 1.100 2633 I CA 1.525 62.812 61.300 -0.022 0.000 1.374 2633 I CB -0.921 37.069 38.000 -0.018 0.000 1.057 2633 I HN 0.753 nan 8.210 nan 0.000 0.413 2634 T N -0.166 114.367 114.554 -0.034 0.000 2.684 2634 T HA -0.259 4.091 4.350 0.000 0.000 0.267 2634 T C 1.814 176.497 174.700 -0.029 0.000 1.036 2634 T CA 1.841 63.923 62.100 -0.030 0.000 1.148 2634 T CB -0.253 68.591 68.868 -0.041 0.000 0.863 2634 T HN 0.291 nan 8.240 nan 0.000 0.436 2635 E N 0.914 121.091 120.200 -0.037 0.000 2.110 2635 E HA -0.030 4.320 4.350 0.000 0.000 0.193 2635 E C 2.301 178.882 176.600 -0.032 0.000 0.988 2635 E CA 1.443 57.821 56.400 -0.036 0.000 0.804 2635 E CB -0.907 28.767 29.700 -0.044 0.000 0.745 2635 E HN 0.460 nan 8.360 nan 0.000 0.458 2636 G N 0.751 109.534 108.800 -0.029 0.000 2.418 2636 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 2636 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 2636 G C 1.690 176.582 174.900 -0.014 0.000 1.158 2636 G CA 1.008 46.095 45.100 -0.023 0.000 0.771 2636 G HN 0.330 nan 8.290 nan 0.000 0.545 2637 I N 0.456 121.020 120.570 -0.010 0.000 2.142 2637 I HA -0.157 4.013 4.170 0.000 0.000 0.240 2637 I C 2.671 178.784 176.117 -0.007 0.000 1.078 2637 I CA 1.602 62.900 61.300 -0.003 0.000 1.343 2637 I CB -0.291 37.709 38.000 -0.000 0.000 1.046 2637 I HN 0.199 nan 8.210 nan 0.000 0.405 2638 E N 1.713 121.906 120.200 -0.012 0.000 2.070 2638 E HA -0.238 4.112 4.350 0.000 0.000 0.197 2638 E C 2.096 178.687 176.600 -0.014 0.000 1.004 2638 E CA 1.616 58.008 56.400 -0.013 0.000 0.805 2638 E CB -0.095 29.594 29.700 -0.017 0.000 0.744 2638 E HN 0.303 nan 8.360 nan 0.000 0.451 2639 R N -0.837 119.652 120.500 -0.019 0.000 2.323 2639 R HA 0.120 4.460 4.340 0.000 0.000 0.198 2639 R C 1.218 177.509 176.300 -0.015 0.000 0.988 2639 R CA 0.638 56.725 56.100 -0.020 0.000 1.041 2639 R CB -0.145 30.136 30.300 -0.030 0.000 0.926 2639 R HN 0.344 nan 8.270 nan 0.000 0.476 2640 G N 2.406 111.201 108.800 -0.010 0.000 2.179 2640 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 2640 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 2640 G C 0.707 175.605 174.900 -0.003 0.000 1.010 2640 G CA 0.678 45.776 45.100 -0.004 0.000 0.736 2640 G HN 0.580 nan 8.290 nan 0.000 0.513 2641 I N -3.406 117.160 120.570 -0.007 0.000 3.645 2641 I HA 0.513 4.683 4.170 0.000 0.000 0.300 2641 I C 0.252 176.372 176.117 0.004 0.000 1.260 2641 I CA -0.173 61.124 61.300 -0.004 0.000 1.365 2641 I CB 0.488 38.479 38.000 -0.014 0.000 1.077 2641 I HN -0.029 nan 8.210 nan 0.000 0.439 2642 V N 4.324 124.242 119.914 0.006 0.000 2.531 2642 V HA 0.236 4.356 4.120 0.000 0.000 0.301 2642 V C -0.611 175.494 176.094 0.017 0.000 1.034 2642 V CA -0.915 61.393 62.300 0.015 0.000 0.865 2642 V CB 1.634 33.465 31.823 0.014 0.000 0.995 2642 V HN 0.315 nan 8.190 nan 0.000 0.424 2643 D N 3.065 123.480 120.400 0.024 0.000 2.362 2643 D HA 0.018 4.658 4.640 0.000 0.000 0.242 2643 D C 1.312 177.630 176.300 0.029 0.000 1.132 2643 D CA 0.360 54.375 54.000 0.025 0.000 0.907 2643 D CB 1.771 42.588 40.800 0.029 0.000 1.195 2643 D HN 0.544 nan 8.370 nan 0.000 0.429 2644 S N 1.912 117.628 115.700 0.026 0.000 2.400 2644 S HA -0.206 4.264 4.470 0.000 0.000 0.232 2644 S C 2.024 176.649 174.600 0.041 0.000 1.025 2644 S CA 0.545 58.762 58.200 0.028 0.000 0.993 2644 S CB -0.550 62.664 63.200 0.024 0.000 0.808 2644 S HN 0.636 nan 8.310 nan 0.000 0.478 2645 I N 1.483 122.081 120.570 0.047 0.000 2.233 2645 I HA -0.120 4.050 4.170 0.000 0.000 0.243 2645 I C 2.794 178.959 176.117 0.080 0.000 1.093 2645 I CA 1.452 62.789 61.300 0.061 0.000 1.380 2645 I CB -0.924 37.110 38.000 0.056 0.000 1.067 2645 I HN 0.319 nan 8.210 nan 0.000 0.413 2646 T N 0.556 115.155 114.554 0.075 0.000 2.746 2646 T HA -0.118 4.232 4.350 0.000 0.000 0.267 2646 T C 1.924 176.674 174.700 0.083 0.000 1.039 2646 T CA 1.547 63.702 62.100 0.092 0.000 1.142 2646 T CB -0.705 68.210 68.868 0.077 0.000 0.866 2646 T HN 0.570 nan 8.240 nan 0.000 0.444 2647 G N 0.690 109.524 108.800 0.057 0.000 2.440 2647 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 2647 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 2647 G C 1.432 176.356 174.900 0.039 0.000 1.154 2647 G CA 1.038 46.161 45.100 0.039 0.000 0.767 2647 G HN 0.535 nan 8.290 nan 0.000 0.552 2648 Q N 0.019 119.852 119.800 0.054 0.000 2.096 2648 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 2648 Q C 2.698 178.750 176.000 0.087 0.000 0.982 2648 Q CA 1.279 57.121 55.803 0.064 0.000 0.850 2648 Q CB -0.110 28.677 28.738 0.081 0.000 0.901 2648 Q HN 0.457 nan 8.270 nan 0.000 0.422 2649 R N -0.175 120.402 120.500 0.128 0.000 2.115 2649 R HA -0.045 4.295 4.340 0.000 0.000 0.230 2649 R C 2.403 178.686 176.300 -0.028 0.000 1.111 2649 R CA 1.094 57.311 56.100 0.195 0.000 0.976 2649 R CB -0.153 30.339 30.300 0.320 0.000 0.870 2649 R HN 0.313 nan 8.270 nan 0.000 0.445 2650 L N 0.149 121.374 121.223 0.003 0.000 2.093 2650 L HA -0.175 4.165 4.340 0.000 0.000 0.208 2650 L C 1.955 178.742 176.870 -0.138 0.000 1.085 2650 L CA 0.651 55.468 54.840 -0.039 0.000 0.755 2650 L CB -0.294 41.791 42.059 0.043 0.000 0.904 2650 L HN 0.171 nan 8.230 nan 0.000 0.435 2651 L N -0.180 120.994 121.223 -0.082 0.000 2.109 2651 L HA -0.143 4.197 4.340 0.000 0.000 0.207 2651 L C 2.476 179.267 176.870 -0.132 0.000 1.086 2651 L CA 1.593 56.380 54.840 -0.088 0.000 0.760 2651 L CB -0.996 41.038 42.059 -0.042 0.000 0.910 2651 L HN 0.291 nan 8.230 nan 0.000 0.437 2652 E N -0.395 119.745 120.200 -0.101 0.000 2.077 2652 E HA -0.198 4.152 4.350 0.000 0.000 0.193 2652 E C 2.242 178.692 176.600 -0.250 0.000 0.989 2652 E CA 1.176 57.542 56.400 -0.056 0.000 0.800 2652 E CB -0.144 29.763 29.700 0.344 0.000 0.746 2652 E HN 0.463 nan 8.360 nan 0.000 0.452 2653 A N 1.252 123.604 122.820 -0.779 0.000 1.978 2653 A HA -0.289 4.031 4.320 0.000 0.000 0.220 2653 A C 2.023 179.367 177.584 -0.401 0.000 1.170 2653 A CA 1.597 52.976 52.037 -1.096 0.000 0.636 2653 A CB -0.388 17.558 19.000 -1.757 0.000 0.810 2653 A HN 0.223 nan 8.150 nan 0.000 0.448 2654 Q N -0.939 118.692 119.800 -0.282 0.000 2.062 2654 Q HA 0.068 4.408 4.340 0.000 0.000 0.196 2654 Q C 2.519 178.404 176.000 -0.193 0.000 0.967 2654 Q CA 0.997 56.692 55.803 -0.179 0.000 0.832 2654 Q CB -0.357 28.301 28.738 -0.133 0.000 0.899 2654 Q HN 0.633 nan 8.270 nan 0.000 0.442 2655 A N 1.313 124.021 122.820 -0.187 0.000 1.883 2655 A HA -0.220 4.100 4.320 0.000 0.000 0.217 2655 A C 2.382 179.851 177.584 -0.193 0.000 1.186 2655 A CA 1.697 53.619 52.037 -0.192 0.000 0.624 2655 A CB -1.195 17.703 19.000 -0.171 0.000 0.822 2655 A HN 0.705 nan 8.150 nan 0.000 0.444 2656 C N -1.264 117.936 119.300 -0.166 0.000 2.539 2656 C HA 0.184 4.644 4.460 0.000 0.000 0.271 2656 C C 1.906 176.975 174.990 0.131 0.000 1.412 2656 C CA 0.987 59.980 59.018 -0.043 0.000 1.729 2656 C CB -1.908 25.765 27.740 -0.111 0.000 1.739 2656 C HN 0.648 nan 8.230 nan 0.000 0.570 2657 T N -3.992 110.537 114.554 -0.042 0.000 3.174 2657 T HA 0.543 4.893 4.350 0.000 0.000 0.269 2657 T C 1.229 175.672 174.700 -0.428 0.000 1.017 2657 T CA 0.762 62.857 62.100 -0.009 0.000 0.899 2657 T CB 0.092 68.966 68.868 0.010 0.000 1.077 2657 T HN 1.343 nan 8.240 nan 0.000 0.552 2658 G N -0.417 107.692 108.800 -1.152 0.000 2.421 2658 G HA2 0.340 4.300 3.960 0.000 0.000 0.188 2658 G HA3 0.340 4.300 3.960 0.000 0.000 0.188 2658 G C 0.411 174.848 174.900 -0.771 0.000 1.001 2658 G CA -0.347 43.777 45.100 -1.627 0.000 0.693 2658 G HN 1.606 nan 8.290 nan 0.000 0.479 2659 G N -0.472 108.055 108.800 -0.456 0.000 2.358 2659 G HA2 0.495 4.455 3.960 0.000 0.000 0.303 2659 G HA3 0.495 4.455 3.960 0.000 0.000 0.303 2659 G C -0.754 174.042 174.900 -0.174 0.000 1.537 2659 G CA -0.431 44.510 45.100 -0.264 0.000 0.928 2659 G HN 0.712 nan 8.290 nan 0.000 0.656 2660 I N 1.162 121.656 120.570 -0.127 0.000 2.683 2660 I HA 0.137 4.307 4.170 0.000 0.000 0.286 2660 I C 0.989 177.064 176.117 -0.070 0.000 1.175 2660 I CA 0.012 61.255 61.300 -0.095 0.000 1.429 2660 I CB 0.449 38.403 38.000 -0.078 0.000 1.371 2660 I HN 0.294 nan 8.210 nan 0.000 0.569 2661 I N 6.101 126.636 120.570 -0.059 0.000 2.352 2661 I HA 0.067 4.237 4.170 0.000 0.000 0.290 2661 I C 0.826 176.941 176.117 -0.002 0.000 1.036 2661 I CA -0.450 60.837 61.300 -0.022 0.000 1.336 2661 I CB 0.364 38.353 38.000 -0.018 0.000 1.407 2661 I HN 0.453 nan 8.210 nan 0.000 0.497 2662 H N 9.850 128.899 119.070 -0.035 0.000 2.975 2662 H HA 0.089 4.645 4.556 -0.000 0.000 0.303 2662 H C -1.639 173.679 175.328 -0.016 0.000 1.023 2662 H CA -1.684 54.349 56.048 -0.026 0.000 1.473 2662 H CB 1.429 31.177 29.762 -0.024 0.000 1.498 2662 H HN 0.405 nan 8.280 nan 0.000 0.549 2663 P HA -0.163 nan 4.420 nan 0.000 0.219 2663 P C 1.164 178.552 177.300 0.146 0.000 1.146 2663 P CA 1.833 64.942 63.100 0.015 0.000 0.808 2663 P CB 0.280 31.934 31.700 -0.076 0.000 0.779 2664 T N -3.936 110.841 114.554 0.372 0.000 3.046 2664 T HA -0.007 4.343 4.350 0.000 0.000 0.242 2664 T C 1.896 176.662 174.700 0.110 0.000 1.018 2664 T CA 1.449 63.678 62.100 0.215 0.000 1.131 2664 T CB -1.274 67.714 68.868 0.200 0.000 0.904 2664 T HN 0.170 nan 8.240 nan 0.000 0.459 2665 T N -1.748 112.842 114.554 0.061 0.000 3.035 2665 T HA 0.410 4.760 4.350 0.000 0.000 0.259 2665 T C 2.078 176.781 174.700 0.004 0.000 1.078 2665 T CA 1.024 63.086 62.100 -0.064 0.000 1.132 2665 T CB -0.610 68.113 68.868 -0.242 0.000 0.900 2665 T HN 1.127 nan 8.240 nan 0.000 0.480 2666 G N 1.889 110.733 108.800 0.073 0.000 2.179 2666 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 2666 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 2666 G C 0.024 174.941 174.900 0.028 0.000 0.977 2666 G CA 0.316 45.444 45.100 0.048 0.000 0.641 2666 G HN 1.104 nan 8.290 nan 0.000 0.533 2667 Q N 0.466 120.281 119.800 0.026 0.000 2.392 2667 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 2667 Q C -0.162 175.842 176.000 0.007 0.000 1.003 2667 Q CA -0.056 55.748 55.803 0.001 0.000 0.888 2667 Q CB 0.778 29.503 28.738 -0.022 0.000 1.260 2667 Q HN 0.368 nan 8.270 nan 0.000 0.435 2668 K N 2.863 123.244 120.400 -0.032 0.000 2.234 2668 K HA 0.402 4.722 4.320 0.000 0.000 0.282 2668 K C -0.677 175.886 176.600 -0.062 0.000 1.039 2668 K CA -0.215 56.031 56.287 -0.068 0.000 0.928 2668 K CB 0.816 33.243 32.500 -0.121 0.000 1.039 2668 K HN 0.483 nan 8.250 nan 0.000 0.470 2669 L N 1.461 122.647 121.223 -0.062 0.000 2.341 2669 L HA 0.387 4.727 4.340 0.000 0.000 0.267 2669 L C 0.328 177.155 176.870 -0.071 0.000 1.009 2669 L CA -1.045 53.767 54.840 -0.048 0.000 0.819 2669 L CB 1.983 44.034 42.059 -0.014 0.000 1.323 2669 L HN 0.688 nan 8.230 nan 0.000 0.425 2670 S N 0.741 116.407 115.700 -0.057 0.000 2.600 2670 S HA 0.281 4.751 4.470 0.000 0.000 0.265 2670 S C 1.118 175.688 174.600 -0.050 0.000 1.325 2670 S CA -0.688 57.477 58.200 -0.058 0.000 1.002 2670 S CB 0.772 63.947 63.200 -0.042 0.000 0.921 2670 S HN 0.591 nan 8.310 nan 0.000 0.554 2671 L N 0.571 121.764 121.223 -0.049 0.000 2.079 2671 L HA -0.178 4.162 4.340 0.000 0.000 0.210 2671 L C 3.092 179.945 176.870 -0.028 0.000 1.081 2671 L CA 1.811 56.627 54.840 -0.041 0.000 0.752 2671 L CB -0.664 41.374 42.059 -0.036 0.000 0.896 2671 L HN 0.871 nan 8.230 nan 0.000 0.433 2672 Q N 0.244 120.030 119.800 -0.024 0.000 2.061 2672 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 2672 Q C 1.691 177.683 176.000 -0.014 0.000 0.984 2672 Q CA 2.117 57.910 55.803 -0.016 0.000 0.846 2672 Q CB 0.060 28.789 28.738 -0.015 0.000 0.902 2672 Q HN 0.450 nan 8.270 nan 0.000 0.421 2673 D N 0.004 120.395 120.400 -0.015 0.000 2.144 2673 D HA -0.099 4.541 4.640 0.000 0.000 0.200 2673 D C 1.682 177.980 176.300 -0.003 0.000 0.978 2673 D CA 1.254 55.250 54.000 -0.007 0.000 0.833 2673 D CB -0.256 40.540 40.800 -0.007 0.000 0.961 2673 D HN 0.409 nan 8.370 nan 0.000 0.470 2674 A N 0.462 123.273 122.820 -0.015 0.000 1.933 2674 A HA -0.122 4.198 4.320 0.000 0.000 0.218 2674 A C 2.477 180.046 177.584 -0.025 0.000 1.175 2674 A CA 1.059 53.081 52.037 -0.024 0.000 0.628 2674 A CB -0.640 18.336 19.000 -0.041 0.000 0.814 2674 A HN 0.147 nan 8.150 nan 0.000 0.444 2675 V N -0.295 119.608 119.914 -0.020 0.000 2.307 2675 V HA -0.192 3.928 4.120 0.000 0.000 0.245 2675 V C 2.763 178.851 176.094 -0.010 0.000 1.045 2675 V CA 2.241 64.531 62.300 -0.016 0.000 1.024 2675 V CB -0.720 31.096 31.823 -0.012 0.000 0.651 2675 V HN 0.555 nan 8.190 nan 0.000 0.449 2676 S N -0.467 115.230 115.700 -0.005 0.000 2.400 2676 S HA -0.264 4.206 4.470 0.000 0.000 0.232 2676 S C 1.775 176.379 174.600 0.006 0.000 1.025 2676 S CA 1.450 59.650 58.200 0.000 0.000 0.993 2676 S CB -0.288 62.913 63.200 0.002 0.000 0.808 2676 S HN 0.687 nan 8.310 nan 0.000 0.478 2677 Q N -0.346 119.461 119.800 0.011 0.000 2.360 2677 Q HA 0.264 4.604 4.340 0.000 0.000 0.202 2677 Q C 1.276 177.275 176.000 -0.002 0.000 0.915 2677 Q CA 0.290 56.108 55.803 0.026 0.000 0.943 2677 Q CB 0.360 29.142 28.738 0.073 0.000 1.064 2677 Q HN 0.601 nan 8.270 nan 0.000 0.511 2678 G N 0.421 109.211 108.800 -0.017 0.000 2.155 2678 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 2678 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 2678 G C 0.816 175.680 174.900 -0.060 0.000 0.983 2678 G CA 0.468 45.550 45.100 -0.031 0.000 0.676 2678 G HN 0.312 nan 8.290 nan 0.000 0.528 2679 V N 0.556 120.421 119.914 -0.083 0.000 2.515 2679 V HA 0.178 4.298 4.120 0.000 0.000 0.250 2679 V C 1.499 177.543 176.094 -0.084 0.000 1.058 2679 V CA 2.120 64.343 62.300 -0.128 0.000 1.064 2679 V CB -0.464 31.261 31.823 -0.164 0.000 0.675 2679 V HN 0.868 nan 8.190 nan 0.000 0.461 2680 I N -1.963 118.573 120.570 -0.057 0.000 2.913 2680 I HA 0.633 4.803 4.170 0.000 0.000 0.302 2680 I C -1.297 174.804 176.117 -0.027 0.000 1.246 2680 I CA -1.151 60.125 61.300 -0.040 0.000 1.010 2680 I CB 2.313 40.292 38.000 -0.036 0.000 1.259 2680 I HN 0.114 nan 8.210 nan 0.000 0.434 2681 D N 2.848 123.237 120.400 -0.019 0.000 2.388 2681 D HA 0.257 4.897 4.640 0.000 0.000 0.254 2681 D C 0.575 176.871 176.300 -0.008 0.000 1.111 2681 D CA -0.276 53.717 54.000 -0.012 0.000 0.993 2681 D CB 1.009 41.803 40.800 -0.009 0.000 1.118 2681 D HN 0.679 nan 8.370 nan 0.000 0.502 2682 Q N -0.135 119.662 119.800 -0.004 0.000 2.045 2682 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 2682 Q C 1.307 177.310 176.000 0.004 0.000 0.991 2682 Q CA 2.062 57.864 55.803 -0.001 0.000 0.851 2682 Q CB -0.283 28.456 28.738 0.001 0.000 0.911 2682 Q HN 0.519 nan 8.270 nan 0.000 0.418 2683 D N -0.362 120.041 120.400 0.005 0.000 2.123 2683 D HA -0.161 4.479 4.640 0.000 0.000 0.196 2683 D C 1.743 178.051 176.300 0.014 0.000 0.992 2683 D CA 1.121 55.127 54.000 0.010 0.000 0.833 2683 D CB -0.195 40.612 40.800 0.010 0.000 0.954 2683 D HN 0.178 nan 8.370 nan 0.000 0.455 2684 M N 1.013 120.619 119.600 0.010 0.000 2.117 2684 M HA -0.054 4.426 4.480 0.000 0.000 0.262 2684 M C 1.921 178.228 176.300 0.011 0.000 1.065 2684 M CA 1.389 56.697 55.300 0.012 0.000 1.114 2684 M CB -0.424 32.178 32.600 0.004 0.000 1.361 2684 M HN -0.024 nan 8.290 nan 0.000 0.408 2685 A N -1.147 121.675 122.820 0.003 0.000 1.940 2685 A HA -0.180 4.140 4.320 0.000 0.000 0.219 2685 A C 2.200 179.790 177.584 0.010 0.000 1.176 2685 A CA 2.374 54.410 52.037 -0.001 0.000 0.631 2685 A CB -1.447 17.549 19.000 -0.006 0.000 0.814 2685 A HN 0.586 nan 8.150 nan 0.000 0.446 2686 T N -0.184 114.381 114.554 0.017 0.000 2.708 2686 T HA -0.147 4.203 4.350 0.000 0.000 0.266 2686 T C 1.999 176.725 174.700 0.043 0.000 1.037 2686 T CA 1.671 63.788 62.100 0.027 0.000 1.146 2686 T CB -0.254 68.629 68.868 0.026 0.000 0.865 2686 T HN 0.582 nan 8.240 nan 0.000 0.435 2687 R N 0.668 121.195 120.500 0.046 0.000 2.193 2687 R HA 0.108 4.448 4.340 0.000 0.000 0.229 2687 R C 2.048 178.401 176.300 0.087 0.000 1.110 2687 R CA 0.790 56.931 56.100 0.068 0.000 0.988 2687 R CB -0.363 29.975 30.300 0.064 0.000 0.871 2687 R HN 0.368 nan 8.270 nan 0.000 0.458 2688 L N 0.345 121.601 121.223 0.054 0.000 2.558 2688 L HA 0.031 4.371 4.340 0.000 0.000 0.225 2688 L C 1.720 178.593 176.870 0.005 0.000 1.128 2688 L CA 0.429 55.289 54.840 0.033 0.000 0.868 2688 L CB -0.113 41.942 42.059 -0.008 0.000 1.006 2688 L HN 0.073 nan 8.230 nan 0.000 0.454 2689 K N 0.764 121.181 120.400 0.028 0.000 2.020 2689 K HA -0.197 4.123 4.320 0.000 0.000 0.212 2689 K C -0.445 176.156 176.600 0.002 0.000 1.050 2689 K CA 1.710 58.004 56.287 0.011 0.000 0.929 2689 K CB -1.193 31.333 32.500 0.043 0.000 0.714 2689 K HN 0.243 nan 8.250 nan 0.000 0.443 2690 P HA -0.187 nan 4.420 nan 0.000 0.215 2690 P C 1.001 178.287 177.300 -0.024 0.000 1.153 2690 P CA 1.738 64.987 63.100 0.248 0.000 0.853 2690 P CB 0.011 32.006 31.700 0.493 0.000 0.788 2691 A N -0.338 122.291 122.820 -0.320 0.000 1.902 2691 A HA -0.276 4.044 4.320 0.000 0.000 0.217 2691 A C 2.399 179.707 177.584 -0.461 0.000 1.181 2691 A CA 1.833 53.296 52.037 -0.955 0.000 0.623 2691 A CB -1.461 17.167 19.000 -0.621 0.000 0.818 2691 A HN 0.197 nan 8.150 nan 0.000 0.443 2692 Q N -0.280 119.371 119.800 -0.248 0.000 2.079 2692 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 2692 Q C 1.934 177.837 176.000 -0.163 0.000 0.974 2692 Q CA 1.750 57.465 55.803 -0.148 0.000 0.840 2692 Q CB -0.122 28.554 28.738 -0.103 0.000 0.898 2692 Q HN 0.660 nan 8.270 nan 0.000 0.430 2693 K N -0.231 119.975 120.400 -0.324 0.000 2.147 2693 K HA -0.100 4.220 4.320 0.000 0.000 0.205 2693 K C 1.921 178.145 176.600 -0.627 0.000 1.049 2693 K CA 0.900 56.792 56.287 -0.658 0.000 0.936 2693 K CB -0.099 31.645 32.500 -1.261 0.000 0.722 2693 K HN 0.248 nan 8.250 nan 0.000 0.446 2694 A N 0.282 122.932 122.820 -0.283 0.000 2.125 2694 A HA -0.155 4.165 4.320 0.000 0.000 0.219 2694 A C 1.782 179.390 177.584 0.039 0.000 1.156 2694 A CA 1.089 53.163 52.037 0.062 0.000 0.671 2694 A CB -0.347 18.645 19.000 -0.013 0.000 0.794 2694 A HN 0.357 nan 8.150 nan 0.000 0.459 2695 F N 0.376 120.248 119.950 -0.130 0.000 2.399 2695 F HA 0.130 4.657 4.527 0.000 0.000 0.282 2695 F C 1.937 177.740 175.800 0.005 0.000 1.027 2695 F CA 0.867 58.840 58.000 -0.045 0.000 1.333 2695 F CB -0.086 38.894 39.000 -0.033 0.000 1.132 2695 F HN 0.210 nan 8.300 nan 0.000 0.590 2696 I N -0.895 119.741 120.570 0.109 0.000 2.546 2696 I HA 0.284 4.454 4.170 0.000 0.000 0.255 2696 I C 0.869 176.947 176.117 -0.065 0.000 1.163 2696 I CA 0.854 62.241 61.300 0.145 0.000 1.457 2696 I CB -1.199 36.874 38.000 0.120 0.000 1.092 2696 I HN 0.268 nan 8.210 nan 0.000 0.434 2697 G N 1.009 109.684 108.800 -0.208 0.000 2.640 2697 G HA2 -0.045 3.915 3.960 0.000 0.000 0.686 2697 G HA3 -0.045 3.915 3.960 0.000 0.000 0.686 2697 G C -0.949 173.786 174.900 -0.275 0.000 1.229 2697 G CA -0.899 44.080 45.100 -0.201 0.000 0.796 2697 G HN 0.158 nan 8.290 nan 0.000 0.654 2698 F N 0.745 120.608 119.950 -0.145 0.000 2.404 2698 F HA 0.539 5.066 4.527 -0.000 0.000 0.345 2698 F C 0.985 176.628 175.800 -0.261 0.000 1.110 2698 F CA -0.519 57.367 58.000 -0.190 0.000 1.130 2698 F CB 1.610 40.492 39.000 -0.197 0.000 1.129 2698 F HN 0.521 nan 8.300 nan 0.000 0.500 2699 E N 2.200 122.298 120.200 -0.170 0.000 3.025 2699 E HA -0.007 4.343 4.350 0.000 0.000 0.248 2699 E C 1.389 177.865 176.600 -0.208 0.000 0.938 2699 E CA 0.838 57.121 56.400 -0.194 0.000 0.958 2699 E CB 0.159 29.724 29.700 -0.225 0.000 0.898 2699 E HN 0.761 nan 8.360 nan 0.000 0.537 2700 G N 3.915 112.637 108.800 -0.130 0.000 2.946 2700 G HA2 -0.424 3.536 3.960 0.000 0.000 0.290 2700 G HA3 -0.424 3.536 3.960 0.000 0.000 0.290 2700 G C 0.702 175.522 174.900 -0.134 0.000 1.077 2700 G CA 1.402 46.438 45.100 -0.107 0.000 0.808 2700 G HN 0.587 nan 8.290 nan 0.000 0.792 2706 K N 3.188 123.552 120.400 -0.060 0.000 2.527 2706 K HA 0.101 4.421 4.320 0.000 0.000 0.278 2706 K C 0.241 176.791 176.600 -0.083 0.000 0.981 2706 K CA 0.618 56.858 56.287 -0.078 0.000 1.009 2706 K CB 0.381 32.822 32.500 -0.098 0.000 0.895 2706 K HN 0.435 nan 8.250 nan 0.000 0.493 2707 M N 1.933 121.495 119.600 -0.064 0.000 2.277 2707 M HA 0.104 4.584 4.480 0.000 0.000 0.350 2707 M C 0.421 176.675 176.300 -0.076 0.000 1.180 2707 M CA -0.424 54.822 55.300 -0.090 0.000 1.103 2707 M CB 1.654 34.199 32.600 -0.091 0.000 1.577 2707 M HN 0.744 nan 8.290 nan 0.000 0.459 2708 S N 1.722 117.234 115.700 -0.313 0.000 2.655 2708 S HA 0.474 4.944 4.470 0.000 0.000 0.265 2708 S C 1.110 175.624 174.600 -0.144 0.000 1.240 2708 S CA -0.301 57.675 58.200 -0.374 0.000 0.986 2708 S CB 1.100 63.642 63.200 -1.098 0.000 0.985 2708 S HN 0.763 nan 8.310 nan 0.000 0.562 2709 A N 1.322 124.139 122.820 -0.005 0.000 1.892 2709 A HA 0.038 4.358 4.320 0.000 0.000 0.218 2709 A C 2.446 179.959 177.584 -0.118 0.000 1.188 2709 A CA 2.222 54.297 52.037 0.063 0.000 0.631 2709 A CB -1.845 17.284 19.000 0.214 0.000 0.822 2709 A HN 1.391 nan 8.150 nan 0.000 0.447 2710 A N -0.123 122.619 122.820 -0.130 0.000 1.883 2710 A HA -0.232 4.088 4.320 0.000 0.000 0.217 2710 A C 1.914 179.428 177.584 -0.115 0.000 1.186 2710 A CA 1.852 53.827 52.037 -0.103 0.000 0.624 2710 A CB -0.656 18.320 19.000 -0.040 0.000 0.822 2710 A HN 0.685 nan 8.150 nan 0.000 0.444 2711 E N -0.209 119.887 120.200 -0.173 0.000 2.077 2711 E HA -0.078 4.272 4.350 0.000 0.000 0.193 2711 E C 2.293 178.803 176.600 -0.151 0.000 0.989 2711 E CA 0.904 57.223 56.400 -0.135 0.000 0.800 2711 E CB -0.347 29.254 29.700 -0.164 0.000 0.746 2711 E HN 0.617 nan 8.360 nan 0.000 0.452 2712 A N 1.181 123.845 122.820 -0.260 0.000 1.940 2712 A HA -0.158 4.162 4.320 0.000 0.000 0.219 2712 A C 2.511 179.967 177.584 -0.213 0.000 1.176 2712 A CA 1.216 53.026 52.037 -0.378 0.000 0.631 2712 A CB -0.649 17.709 19.000 -1.070 0.000 0.814 2712 A HN 0.122 nan 8.150 nan 0.000 0.446 2713 V N -0.029 119.780 119.914 -0.175 0.000 2.307 2713 V HA -0.259 3.861 4.120 0.000 0.000 0.245 2713 V C 2.432 178.513 176.094 -0.022 0.000 1.045 2713 V CA 2.272 64.522 62.300 -0.083 0.000 1.024 2713 V CB -0.641 31.148 31.823 -0.056 0.000 0.651 2713 V HN 0.540 nan 8.190 nan 0.000 0.449 2714 K N -0.028 120.357 120.400 -0.024 0.000 2.074 2714 K HA -0.176 4.144 4.320 0.000 0.000 0.209 2714 K C 1.725 178.330 176.600 0.009 0.000 1.048 2714 K CA 1.381 57.667 56.287 -0.002 0.000 0.926 2714 K CB -0.143 32.354 32.500 -0.004 0.000 0.713 2714 K HN 0.422 nan 8.250 nan 0.000 0.444 2715 E N 0.701 120.911 120.200 0.016 0.000 2.445 2715 E HA -0.023 4.327 4.350 0.000 0.000 0.189 2715 E C -0.107 176.562 176.600 0.114 0.000 1.069 2715 E CA 0.193 56.637 56.400 0.072 0.000 0.871 2715 E CB 0.416 30.170 29.700 0.091 0.000 0.991 2715 E HN 0.078 nan 8.360 nan 0.000 0.481 2716 K N -2.029 118.400 120.400 0.049 0.000 3.349 2716 K HA -0.216 4.104 4.320 0.000 0.000 0.310 2716 K C 0.452 177.042 176.600 -0.017 0.000 1.267 2716 K CA 0.841 57.133 56.287 0.007 0.000 0.920 2716 K CB -2.078 30.411 32.500 -0.018 0.000 1.240 2716 K HN 0.288 nan 8.250 nan 0.000 0.453 2717 W N -0.183 121.046 121.300 -0.119 0.000 2.518 2717 W HA 0.206 4.866 4.660 0.000 0.000 0.273 2717 W C 0.346 176.780 176.519 -0.141 0.000 1.247 2717 W CA 0.441 57.716 57.345 -0.115 0.000 1.288 2717 W CB 0.387 29.757 29.460 -0.149 0.000 1.107 2717 W HN 0.130 nan 8.180 nan 0.000 0.586 2718 L N 1.062 122.266 121.223 -0.032 0.000 2.376 2718 L HA 0.498 4.838 4.340 0.000 0.000 0.275 2718 L C -2.530 174.296 176.870 -0.073 0.000 0.987 2718 L CA -2.518 52.278 54.840 -0.074 0.000 0.828 2718 L CB 1.188 43.104 42.059 -0.238 0.000 1.249 2718 L HN -0.384 nan 8.230 nan 0.000 0.409 2719 P HA -0.017 nan 4.420 nan 0.000 0.266 2719 P C -0.001 177.254 177.300 -0.075 0.000 1.195 2719 P CA 0.235 63.305 63.100 -0.049 0.000 0.768 2719 P CB 0.269 31.938 31.700 -0.051 0.000 0.838 2720 Y N 3.280 123.501 120.300 -0.131 0.000 2.102 2720 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 2720 Y C 2.041 177.823 175.900 -0.197 0.000 1.178 2720 Y CA 2.030 60.042 58.100 -0.147 0.000 1.146 2720 Y CB -0.365 38.026 38.460 -0.115 0.000 0.968 2720 Y HN 0.457 nan 8.280 nan 0.000 0.504 2721 E N -0.374 119.715 120.200 -0.185 0.000 2.038 2721 E HA -0.265 4.085 4.350 0.000 0.000 0.195 2721 E C 2.378 178.689 176.600 -0.483 0.000 1.000 2721 E CA 1.136 57.358 56.400 -0.296 0.000 0.803 2721 E CB -0.394 29.227 29.700 -0.132 0.000 0.750 2721 E HN 0.590 nan 8.360 nan 0.000 0.448 2722 A N 0.841 123.376 122.820 -0.475 0.000 1.877 2722 A HA -0.129 4.191 4.320 0.000 0.000 0.216 2722 A C 2.423 179.249 177.584 -1.262 0.000 1.186 2722 A CA 1.859 53.396 52.037 -0.834 0.000 0.620 2722 A CB -1.251 17.434 19.000 -0.524 0.000 0.822 2722 A HN 0.405 nan 8.150 nan 0.000 0.443 2723 G N -1.296 107.079 108.800 -0.708 0.000 2.446 2723 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 2723 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 2723 G C 1.608 176.192 174.900 -0.526 0.000 1.168 2723 G CA 1.092 45.904 45.100 -0.480 0.000 0.771 2723 G HN 0.432 nan 8.290 nan 0.000 0.551 2724 Q N 0.165 119.543 119.800 -0.703 0.000 2.084 2724 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 2724 Q C 2.817 178.425 176.000 -0.652 0.000 0.978 2724 Q CA 0.853 56.243 55.803 -0.690 0.000 0.844 2724 Q CB -0.302 27.913 28.738 -0.872 0.000 0.898 2724 Q HN 0.494 nan 8.270 nan 0.000 0.426 2725 R N -0.577 119.467 120.500 -0.759 0.000 2.083 2725 R HA -0.095 4.245 4.340 0.000 0.000 0.237 2725 R C 2.400 178.103 176.300 -0.994 0.000 1.137 2725 R CA 1.320 56.838 56.100 -0.970 0.000 0.951 2725 R CB -0.469 29.319 30.300 -0.854 0.000 0.851 2725 R HN 0.319 nan 8.270 nan 0.000 0.434 2726 F N 1.047 120.701 119.950 -0.494 0.000 2.102 2726 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 2726 F C 2.442 178.172 175.800 -0.117 0.000 1.105 2726 F CA 0.504 58.412 58.000 -0.152 0.000 1.239 2726 F CB -0.385 38.627 39.000 0.020 0.000 0.991 2726 F HN -0.025 nan 8.300 nan 0.000 0.474 2727 L N 0.197 121.423 121.223 0.005 0.000 2.042 2727 L HA -0.228 4.112 4.340 0.000 0.000 0.210 2727 L C 2.294 179.167 176.870 0.006 0.000 1.076 2727 L CA 1.503 56.347 54.840 0.007 0.000 0.749 2727 L CB -0.697 41.310 42.059 -0.087 0.000 0.893 2727 L HN 0.201 nan 8.230 nan 0.000 0.432 2728 E N -0.220 119.850 120.200 -0.218 0.000 2.072 2728 E HA -0.182 4.168 4.350 0.000 0.000 0.191 2728 E C 2.186 178.883 176.600 0.160 0.000 0.985 2728 E CA 1.151 57.447 56.400 -0.173 0.000 0.801 2728 E CB -0.194 29.089 29.700 -0.696 0.000 0.750 2728 E HN 0.429 nan 8.360 nan 0.000 0.452 2729 F N 1.610 121.557 119.950 -0.004 0.000 2.095 2729 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 2729 F C 2.661 178.481 175.800 0.034 0.000 1.104 2729 F CA 0.905 58.821 58.000 -0.141 0.000 1.232 2729 F CB -0.156 38.713 39.000 -0.218 0.000 0.987 2729 F HN 0.036 nan 8.300 nan 0.000 0.475 2730 Q N -0.625 119.360 119.800 0.307 0.000 2.016 2730 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 2730 Q C 2.022 178.176 176.000 0.258 0.000 0.978 2730 Q CA 1.926 57.883 55.803 0.256 0.000 0.833 2730 Q CB -0.607 28.278 28.738 0.245 0.000 0.895 2730 Q HN 0.468 nan 8.270 nan 0.000 0.427 2731 Y N 1.505 121.913 120.300 0.179 0.000 2.081 2731 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 2731 Y C 1.868 177.893 175.900 0.210 0.000 1.163 2731 Y CA 1.601 59.812 58.100 0.185 0.000 1.135 2731 Y CB -0.264 38.317 38.460 0.202 0.000 0.970 2731 Y HN 0.030 nan 8.280 nan 0.000 0.498 2732 L N -0.419 121.019 121.223 0.359 0.000 2.353 2732 L HA -0.157 4.183 4.340 0.000 0.000 0.220 2732 L C 1.654 178.633 176.870 0.182 0.000 1.133 2732 L CA 1.718 56.733 54.840 0.292 0.000 0.798 2732 L CB -0.660 41.709 42.059 0.516 0.000 0.922 2732 L HN 0.422 nan 8.230 nan 0.000 0.445 2733 T N -4.463 110.194 114.554 0.172 0.000 3.214 2733 T HA 0.500 4.850 4.350 0.000 0.000 0.264 2733 T C 1.016 175.757 174.700 0.068 0.000 1.012 2733 T CA 0.253 62.432 62.100 0.133 0.000 0.901 2733 T CB 0.909 69.875 68.868 0.164 0.000 1.070 2733 T HN 0.382 nan 8.240 nan 0.000 0.561 2734 G N -0.431 108.372 108.800 0.005 0.000 2.705 2734 G HA2 0.368 4.328 3.960 0.000 0.000 0.193 2734 G HA3 0.368 4.328 3.960 0.000 0.000 0.193 2734 G C 0.444 175.324 174.900 -0.032 0.000 1.015 2734 G CA -0.220 44.873 45.100 -0.011 0.000 0.743 2734 G HN 1.649 nan 8.290 nan 0.000 0.476 2735 G N -0.620 108.180 108.800 -0.000 0.000 2.321 2735 G HA2 0.459 4.419 3.960 0.000 0.000 0.339 2735 G HA3 0.459 4.419 3.960 0.000 0.000 0.339 2735 G C -0.447 174.544 174.900 0.153 0.000 1.518 2735 G CA -0.425 44.702 45.100 0.045 0.000 0.994 2735 G HN 0.901 nan 8.290 nan 0.000 0.668 2736 L N 0.064 121.416 121.223 0.216 0.000 2.483 2736 L HA 0.308 4.648 4.340 0.000 0.000 0.276 2736 L C 0.874 177.865 176.870 0.202 0.000 1.213 2736 L CA -0.478 54.505 54.840 0.238 0.000 0.843 2736 L CB 0.616 42.850 42.059 0.291 0.000 1.107 2736 L HN 0.353 nan 8.230 nan 0.000 0.487 2737 V N 1.321 121.343 119.914 0.180 0.000 2.465 2737 V HA 0.097 4.217 4.120 0.000 0.000 0.279 2737 V C -0.017 176.134 176.094 0.094 0.000 1.045 2737 V CA -0.393 61.961 62.300 0.090 0.000 0.938 2737 V CB 1.528 33.359 31.823 0.012 0.000 0.986 2737 V HN 0.644 nan 8.190 nan 0.000 0.467 2738 D N 6.572 127.013 120.400 0.068 0.000 2.396 2738 D HA 0.336 4.976 4.640 0.000 0.000 0.225 2738 D C -1.757 174.433 176.300 -0.184 0.000 1.121 2738 D CA -2.271 51.819 54.000 0.150 0.000 0.853 2738 D CB 2.098 42.985 40.800 0.144 0.000 1.043 2738 D HN 0.174 nan 8.370 nan 0.000 0.500 2739 P HA -0.155 nan 4.420 nan 0.000 0.219 2739 P C 1.129 178.017 177.300 -0.686 0.000 1.146 2739 P CA 0.789 63.531 63.100 -0.596 0.000 0.808 2739 P CB 0.277 31.754 31.700 -0.371 0.000 0.779 2740 E N 0.294 120.316 120.200 -0.297 0.000 2.070 2740 E HA -0.166 4.184 4.350 0.000 0.000 0.197 2740 E C 1.209 177.711 176.600 -0.165 0.000 1.004 2740 E CA 2.179 58.475 56.400 -0.174 0.000 0.805 2740 E CB -0.128 29.549 29.700 -0.038 0.000 0.744 2740 E HN 0.202 nan 8.360 nan 0.000 0.451 2741 V N -3.184 116.637 119.914 -0.156 0.000 3.380 2741 V HA 0.242 4.362 4.120 0.000 0.000 0.307 2741 V C -0.376 175.721 176.094 0.005 0.000 1.434 2741 V CA 0.275 62.560 62.300 -0.026 0.000 1.075 2741 V CB -0.858 30.964 31.823 -0.001 0.000 0.954 2741 V HN 0.318 nan 8.190 nan 0.000 0.444 2742 H N 0.450 119.417 119.070 -0.171 0.000 2.655 2742 H HA -0.017 4.539 4.556 -0.000 0.000 0.313 2742 H C 0.794 176.024 175.328 -0.163 0.000 1.141 2742 H CA 1.089 56.924 56.048 -0.355 0.000 1.138 2742 H CB -1.348 28.276 29.762 -0.229 0.000 1.446 2742 H HN 0.891 nan 8.280 nan 0.000 0.415 2743 G N -0.582 108.191 108.800 -0.044 0.000 2.730 2743 G HA2 0.682 4.642 3.960 0.000 0.000 0.289 2743 G HA3 0.682 4.642 3.960 0.000 0.000 0.289 2743 G C -0.613 174.322 174.900 0.058 0.000 1.341 2743 G CA -1.321 43.817 45.100 0.063 0.000 0.932 2743 G HN 0.207 nan 8.290 nan 0.000 0.481 2744 R N -0.694 119.863 120.500 0.094 0.000 2.457 2744 R HA 0.629 4.969 4.340 0.000 0.000 0.284 2744 R C -0.110 176.227 176.300 0.063 0.000 1.024 2744 R CA -0.425 55.732 56.100 0.095 0.000 1.025 2744 R CB 1.565 31.927 30.300 0.104 0.000 1.063 2744 R HN 0.615 nan 8.270 nan 0.000 0.493 2745 I N -2.337 118.272 120.570 0.065 0.000 2.934 2745 I HA 0.472 4.642 4.170 0.000 0.000 0.306 2745 I C 0.086 176.226 176.117 0.039 0.000 1.110 2745 I CA -1.135 60.183 61.300 0.030 0.000 1.019 2745 I CB 2.236 40.231 38.000 -0.009 0.000 1.227 2745 I HN 0.602 nan 8.210 nan 0.000 0.434 2746 S N 1.067 116.779 115.700 0.019 0.000 2.589 2746 S HA 0.078 4.548 4.470 0.000 0.000 0.265 2746 S C 1.297 175.929 174.600 0.054 0.000 1.342 2746 S CA 0.188 58.407 58.200 0.032 0.000 1.005 2746 S CB 1.018 64.228 63.200 0.017 0.000 0.909 2746 S HN 0.940 nan 8.310 nan 0.000 0.555 2747 T N -0.918 113.699 114.554 0.104 0.000 2.821 2747 T HA -0.111 4.239 4.350 0.000 0.000 0.267 2747 T C 1.269 176.002 174.700 0.055 0.000 1.046 2747 T CA 1.382 63.562 62.100 0.134 0.000 1.139 2747 T CB -0.746 68.255 68.868 0.222 0.000 0.871 2747 T HN 0.644 nan 8.240 nan 0.000 0.454 2748 E N 1.404 121.626 120.200 0.038 0.000 2.070 2748 E HA -0.113 4.237 4.350 0.000 0.000 0.197 2748 E C 2.192 178.772 176.600 -0.033 0.000 1.004 2748 E CA 1.597 58.001 56.400 0.007 0.000 0.805 2748 E CB -0.460 29.244 29.700 0.006 0.000 0.744 2748 E HN 0.674 nan 8.360 nan 0.000 0.451 2749 E N 0.197 120.367 120.200 -0.050 0.000 2.106 2749 E HA -0.053 4.297 4.350 0.000 0.000 0.192 2749 E C 1.828 178.299 176.600 -0.215 0.000 0.984 2749 E CA 1.211 57.545 56.400 -0.110 0.000 0.806 2749 E CB -0.332 29.310 29.700 -0.097 0.000 0.750 2749 E HN 0.225 nan 8.360 nan 0.000 0.458 2750 A N 0.433 123.142 122.820 -0.186 0.000 1.933 2750 A HA -0.125 4.195 4.320 0.000 0.000 0.218 2750 A C 2.291 179.745 177.584 -0.216 0.000 1.175 2750 A CA 1.366 53.220 52.037 -0.305 0.000 0.628 2750 A CB -0.608 18.389 19.000 -0.004 0.000 0.814 2750 A HN 0.362 nan 8.150 nan 0.000 0.444 2751 I N -1.080 119.436 120.570 -0.089 0.000 2.252 2751 I HA -0.212 3.958 4.170 0.000 0.000 0.245 2751 I C 2.641 178.713 176.117 -0.076 0.000 1.102 2751 I CA 1.547 62.821 61.300 -0.044 0.000 1.385 2751 I CB -0.218 37.775 38.000 -0.012 0.000 1.064 2751 I HN 0.333 nan 8.210 nan 0.000 0.414 2752 R N 1.867 122.304 120.500 -0.105 0.000 2.091 2752 R HA -0.159 4.181 4.340 0.000 0.000 0.238 2752 R C 1.977 178.197 176.300 -0.133 0.000 1.136 2752 R CA 1.633 57.673 56.100 -0.100 0.000 0.959 2752 R CB -0.253 29.986 30.300 -0.100 0.000 0.856 2752 R HN 0.113 nan 8.270 nan 0.000 0.437 2753 K N -0.669 119.575 120.400 -0.261 0.000 2.432 2753 K HA 0.129 4.449 4.320 0.000 0.000 0.196 2753 K C 0.966 177.498 176.600 -0.114 0.000 1.038 2753 K CA 0.913 57.013 56.287 -0.313 0.000 0.986 2753 K CB 0.026 32.014 32.500 -0.854 0.000 0.782 2753 K HN 0.526 nan 8.250 nan 0.000 0.485 2754 G N 1.175 109.939 108.800 -0.061 0.000 2.136 2754 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 2754 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 2754 G C 0.815 175.852 174.900 0.229 0.000 0.989 2754 G CA 0.168 45.311 45.100 0.072 0.000 0.682 2754 G HN 0.364 nan 8.290 nan 0.000 0.522 2755 F N 0.404 120.355 119.950 0.003 0.000 2.102 2755 F HA 0.152 4.679 4.527 0.000 0.000 0.298 2755 F C 1.824 177.627 175.800 0.005 0.000 1.105 2755 F CA 1.342 59.344 58.000 0.004 0.000 1.239 2755 F CB 0.007 39.013 39.000 0.011 0.000 0.991 2755 F HN 0.418 nan 8.300 nan 0.000 0.474 2756 I N -1.978 118.722 120.570 0.218 0.000 2.969 2756 I HA 0.401 4.571 4.170 0.000 0.000 0.307 2756 I C -1.470 174.690 176.117 0.072 0.000 1.149 2756 I CA -1.256 60.114 61.300 0.116 0.000 1.008 2756 I CB 2.088 40.147 38.000 0.100 0.000 1.232 2756 I HN -0.191 nan 8.210 nan 0.000 0.435 2757 D N 2.831 123.260 120.400 0.048 0.000 2.487 2757 D HA 0.356 4.996 4.640 0.000 0.000 0.262 2757 D C 1.231 177.546 176.300 0.025 0.000 1.130 2757 D CA -0.320 53.699 54.000 0.032 0.000 1.038 2757 D CB 0.919 41.734 40.800 0.025 0.000 1.142 2757 D HN 0.736 nan 8.370 nan 0.000 0.575 2758 G N -0.424 108.387 108.800 0.018 0.000 2.469 2758 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 2758 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 2758 G C 1.461 176.369 174.900 0.013 0.000 1.150 2758 G CA 0.563 45.673 45.100 0.016 0.000 0.763 2758 G HN 0.276 nan 8.290 nan 0.000 0.561 2759 R N 0.817 121.325 120.500 0.012 0.000 2.073 2759 R HA -0.001 4.339 4.340 0.000 0.000 0.234 2759 R C 2.976 179.282 176.300 0.009 0.000 1.134 2759 R CA 1.424 57.530 56.100 0.010 0.000 0.952 2759 R CB -1.315 28.990 30.300 0.009 0.000 0.850 2759 R HN 0.360 nan 8.270 nan 0.000 0.433 2760 A N 1.162 123.990 122.820 0.013 0.000 1.933 2760 A HA -0.039 4.281 4.320 0.000 0.000 0.218 2760 A C 2.397 179.968 177.584 -0.021 0.000 1.175 2760 A CA 1.793 53.835 52.037 0.008 0.000 0.628 2760 A CB -0.553 18.461 19.000 0.023 0.000 0.814 2760 A HN 0.356 nan 8.150 nan 0.000 0.444 2761 A N -1.042 121.773 122.820 -0.009 0.000 1.902 2761 A HA -0.185 4.135 4.320 0.000 0.000 0.217 2761 A C 2.143 179.700 177.584 -0.044 0.000 1.181 2761 A CA 2.072 54.095 52.037 -0.023 0.000 0.623 2761 A CB -0.503 18.508 19.000 0.018 0.000 0.818 2761 A HN 0.507 nan 8.150 nan 0.000 0.443 2762 Q N -0.150 119.642 119.800 -0.014 0.000 2.084 2762 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 2762 Q C 2.193 178.186 176.000 -0.012 0.000 0.978 2762 Q CA 1.959 57.759 55.803 -0.005 0.000 0.844 2762 Q CB -0.296 28.446 28.738 0.007 0.000 0.898 2762 Q HN 0.647 nan 8.270 nan 0.000 0.426 2763 R N -0.725 119.768 120.500 -0.012 0.000 2.083 2763 R HA -0.101 4.239 4.340 0.000 0.000 0.237 2763 R C 2.323 178.636 176.300 0.021 0.000 1.137 2763 R CA 1.547 57.654 56.100 0.011 0.000 0.951 2763 R CB -0.381 29.922 30.300 0.005 0.000 0.851 2763 R HN 0.302 nan 8.270 nan 0.000 0.434 2764 L N 0.387 121.538 121.223 -0.121 0.000 2.046 2764 L HA -0.235 4.105 4.340 0.000 0.000 0.208 2764 L C 2.831 179.466 176.870 -0.391 0.000 1.077 2764 L CA 1.401 56.051 54.840 -0.317 0.000 0.747 2764 L CB -0.509 41.119 42.059 -0.718 0.000 0.896 2764 L HN 0.366 nan 8.230 nan 0.000 0.432 2765 Q N 0.161 119.796 119.800 -0.275 0.000 2.124 2765 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 2765 Q C 0.705 176.716 176.000 0.018 0.000 0.977 2765 Q CA 1.476 57.260 55.803 -0.031 0.000 0.850 2765 Q CB -0.041 28.723 28.738 0.043 0.000 0.901 2765 Q HN 0.283 nan 8.270 nan 0.000 0.429 2766 D N 0.842 121.247 120.400 0.008 0.000 2.767 2766 D HA -0.029 4.611 4.640 0.000 0.000 0.231 2766 D C 0.883 177.114 176.300 -0.115 0.000 1.105 2766 D CA 0.558 54.553 54.000 -0.008 0.000 1.024 2766 D CB 0.060 40.878 40.800 0.029 0.000 1.123 2766 D HN 0.376 nan 8.370 nan 0.000 0.470 2767 T N -2.459 111.913 114.554 -0.303 0.000 2.778 2767 T HA -0.213 4.137 4.350 0.000 0.000 0.269 2767 T C 1.918 176.287 174.700 -0.550 0.000 1.050 2767 T CA 1.338 62.910 62.100 -0.880 0.000 1.137 2767 T CB -0.249 68.318 68.868 -0.501 0.000 0.860 2767 T HN 0.102 nan 8.240 nan 0.000 0.468 2768 S N 2.014 117.584 115.700 -0.216 0.000 2.419 2768 S HA -0.060 4.410 4.470 0.000 0.000 0.233 2768 S C 2.147 176.728 174.600 -0.032 0.000 1.016 2768 S CA 1.239 59.382 58.200 -0.096 0.000 0.974 2768 S CB -0.432 62.741 63.200 -0.045 0.000 0.786 2768 S HN 0.898 nan 8.310 nan 0.000 0.492 2769 S N -0.080 115.622 115.700 0.003 0.000 2.597 2769 S HA 0.238 4.708 4.470 0.000 0.000 0.224 2769 S C 0.149 174.877 174.600 0.213 0.000 0.955 2769 S CA -0.714 57.540 58.200 0.090 0.000 0.933 2769 S CB -0.520 62.728 63.200 0.081 0.000 0.788 2769 S HN 0.464 nan 8.310 nan 0.000 0.488 2770 Y N 2.088 122.405 120.300 0.028 0.000 2.597 2770 Y HA 0.295 4.845 4.550 -0.000 0.000 0.336 2770 Y C 1.331 177.247 175.900 0.025 0.000 1.216 2770 Y CA -0.601 57.512 58.100 0.022 0.000 1.463 2770 Y CB 0.384 38.874 38.460 0.050 0.000 1.303 2770 Y HN 0.365 nan 8.280 nan 0.000 0.576 2771 A N 4.412 127.312 122.820 0.134 0.000 2.531 2771 A HA 0.040 4.360 4.320 0.000 0.000 0.236 2771 A C 0.065 177.711 177.584 0.103 0.000 1.062 2771 A CA -0.595 51.488 52.037 0.077 0.000 0.760 2771 A CB 0.146 19.152 19.000 0.010 0.000 0.995 2771 A HN 0.572 nan 8.150 nan 0.000 0.501 2772 K N 3.414 123.867 120.400 0.090 0.000 2.155 2772 K HA 0.107 4.427 4.320 0.000 0.000 0.240 2772 K C 0.817 177.471 176.600 0.089 0.000 1.193 2772 K CA 0.162 56.508 56.287 0.097 0.000 1.104 2772 K CB -0.420 32.125 32.500 0.075 0.000 1.558 2772 K HN 0.736 nan 8.250 nan 0.000 0.313 2773 I N -1.731 118.904 120.570 0.108 0.000 3.564 2773 I HA 0.078 4.248 4.170 0.000 0.000 0.294 2773 I C 0.003 176.201 176.117 0.134 0.000 1.289 2773 I CA 0.163 61.523 61.300 0.100 0.000 1.325 2773 I CB 0.034 38.084 38.000 0.083 0.000 1.039 2773 I HN 0.062 nan 8.210 nan 0.000 0.474 2774 L N 0.650 121.960 121.223 0.146 0.000 2.333 2774 L HA 0.521 4.861 4.340 0.000 0.000 0.269 2774 L C -0.355 176.571 176.870 0.095 0.000 1.010 2774 L CA -0.658 54.265 54.840 0.139 0.000 0.818 2774 L CB 1.957 44.121 42.059 0.174 0.000 1.306 2774 L HN -0.124 nan 8.230 nan 0.000 0.430 2775 T N 0.717 115.318 114.554 0.078 0.000 2.753 2775 T HA 0.102 4.452 4.350 0.000 0.000 0.297 2775 T C -0.178 174.553 174.700 0.053 0.000 0.981 2775 T CA -0.255 61.880 62.100 0.058 0.000 0.956 2775 T CB 0.657 69.554 68.868 0.048 0.000 0.936 2775 T HN 0.608 nan 8.240 nan 0.000 0.463 2776 C N 7.241 126.569 119.300 0.046 0.000 2.601 2776 C HA 0.120 4.580 4.460 0.000 0.000 0.405 2776 C C -0.804 174.206 174.990 0.033 0.000 1.441 2776 C CA -1.449 57.591 59.018 0.037 0.000 1.555 2776 C CB -0.173 27.585 27.740 0.030 0.000 2.450 2776 C HN 0.687 nan 8.230 nan 0.000 0.614 2777 P HA -0.130 nan 4.420 nan 0.000 0.221 2777 P C 1.353 178.670 177.300 0.027 0.000 1.145 2777 P CA 1.395 64.512 63.100 0.029 0.000 0.795 2777 P CB 0.066 31.783 31.700 0.029 0.000 0.775 2778 K N -0.775 119.643 120.400 0.030 0.000 2.108 2778 K HA -0.032 4.288 4.320 0.000 0.000 0.204 2778 K C 1.955 178.570 176.600 0.025 0.000 1.036 2778 K CA 1.698 58.003 56.287 0.030 0.000 0.965 2778 K CB -0.443 32.078 32.500 0.036 0.000 0.804 2778 K HN 0.086 nan 8.250 nan 0.000 0.454 2779 T N -0.945 113.623 114.554 0.023 0.000 3.023 2779 T HA 0.059 4.409 4.350 0.000 0.000 0.266 2779 T C 0.491 175.203 174.700 0.021 0.000 1.093 2779 T CA 0.480 62.592 62.100 0.021 0.000 1.129 2779 T CB 0.085 68.965 68.868 0.020 0.000 0.899 2779 T HN 0.179 nan 8.240 nan 0.000 0.491 2780 K N 0.257 120.671 120.400 0.024 0.000 3.446 2780 K HA -0.100 4.220 4.320 0.000 0.000 0.312 2780 K C -0.009 176.607 176.600 0.027 0.000 1.329 2780 K CA 0.443 56.745 56.287 0.025 0.000 0.935 2780 K CB -2.622 29.891 32.500 0.021 0.000 1.281 2780 K HN 0.524 nan 8.250 nan 0.000 0.457 2781 L N 1.308 122.547 121.223 0.028 0.000 2.439 2781 L HA 0.266 4.606 4.340 0.000 0.000 0.259 2781 L C 0.958 177.851 176.870 0.037 0.000 1.129 2781 L CA -0.847 54.011 54.840 0.029 0.000 0.803 2781 L CB 0.519 42.593 42.059 0.026 0.000 1.161 2781 L HN -0.209 nan 8.230 nan 0.000 0.462 2782 K N 3.300 123.724 120.400 0.040 0.000 2.276 2782 K HA 0.527 4.848 4.320 0.000 0.000 0.283 2782 K C -0.440 176.194 176.600 0.057 0.000 1.044 2782 K CA -0.087 56.231 56.287 0.051 0.000 0.944 2782 K CB 1.125 33.654 32.500 0.049 0.000 1.012 2782 K HN 0.554 nan 8.250 nan 0.000 0.472 2783 I N -2.284 118.330 120.570 0.074 0.000 3.095 2783 I HA 0.465 4.635 4.170 0.000 0.000 0.310 2783 I C 0.070 176.262 176.117 0.124 0.000 1.196 2783 I CA -0.983 60.365 61.300 0.081 0.000 0.985 2783 I CB 2.243 40.280 38.000 0.062 0.000 1.250 2783 I HN 0.490 nan 8.210 nan 0.000 0.446 2784 S N 1.664 117.452 115.700 0.146 0.000 2.707 2784 S HA 0.314 4.785 4.470 0.000 0.000 0.276 2784 S C 0.651 175.419 174.600 0.279 0.000 1.179 2784 S CA -0.269 58.072 58.200 0.235 0.000 0.992 2784 S CB 0.926 64.286 63.200 0.266 0.000 1.030 2784 S HN 0.778 nan 8.310 nan 0.000 0.554 2785 Y N 1.197 121.670 120.300 0.290 0.000 2.293 2785 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 2785 Y C 2.426 178.464 175.900 0.231 0.000 1.137 2785 Y CA 2.112 60.398 58.100 0.309 0.000 1.202 2785 Y CB -0.373 38.396 38.460 0.515 0.000 0.990 2785 Y HN 0.840 nan 8.280 nan 0.000 0.537 2786 K N 0.616 121.205 120.400 0.316 0.000 2.032 2786 K HA -0.183 4.137 4.320 0.000 0.000 0.209 2786 K C 1.581 178.195 176.600 0.024 0.000 1.048 2786 K CA 2.315 58.681 56.287 0.132 0.000 0.927 2786 K CB -0.540 31.972 32.500 0.019 0.000 0.712 2786 K HN 0.241 nan 8.250 nan 0.000 0.441 2787 D N 0.271 120.695 120.400 0.039 0.000 2.117 2787 D HA -0.137 4.503 4.640 0.000 0.000 0.197 2787 D C 1.839 178.117 176.300 -0.037 0.000 0.987 2787 D CA 1.605 55.609 54.000 0.007 0.000 0.829 2787 D CB -0.421 40.399 40.800 0.033 0.000 0.961 2787 D HN 0.384 nan 8.370 nan 0.000 0.460 2788 A N 0.970 123.744 122.820 -0.076 0.000 1.883 2788 A HA -0.170 4.150 4.320 0.000 0.000 0.217 2788 A C 2.401 179.865 177.584 -0.200 0.000 1.186 2788 A CA 1.065 53.008 52.037 -0.156 0.000 0.624 2788 A CB -0.784 18.055 19.000 -0.267 0.000 0.822 2788 A HN 0.209 nan 8.150 nan 0.000 0.444 2789 I N -0.046 120.371 120.570 -0.255 0.000 2.286 2789 I HA -0.235 3.935 4.170 0.000 0.000 0.248 2789 I C 1.965 178.028 176.117 -0.088 0.000 1.115 2789 I CA 1.073 62.265 61.300 -0.179 0.000 1.392 2789 I CB -0.420 37.504 38.000 -0.126 0.000 1.065 2789 I HN 0.333 nan 8.210 nan 0.000 0.418 2790 N N 0.979 119.641 118.700 -0.064 0.000 2.396 2790 N HA -0.085 4.655 4.740 0.000 0.000 0.180 2790 N C 1.606 177.093 175.510 -0.038 0.000 1.028 2790 N CA 0.944 53.970 53.050 -0.039 0.000 0.893 2790 N CB -0.034 38.437 38.487 -0.026 0.000 0.967 2790 N HN 0.394 nan 8.380 nan 0.000 0.440 2791 R N 0.501 120.974 120.500 -0.044 0.000 2.334 2791 R HA 0.120 4.460 4.340 0.000 0.000 0.216 2791 R C 0.565 176.842 176.300 -0.039 0.000 0.905 2791 R CA -0.150 55.930 56.100 -0.034 0.000 1.064 2791 R CB 0.397 30.683 30.300 -0.023 0.000 1.046 2791 R HN 0.101 nan 8.270 nan 0.000 0.508 2792 S N 0.831 116.498 115.700 -0.054 0.000 2.652 2792 S HA 0.462 4.932 4.470 0.000 0.000 0.270 2792 S C 0.231 174.800 174.600 -0.051 0.000 1.243 2792 S CA -0.888 57.281 58.200 -0.052 0.000 0.999 2792 S CB 1.085 64.243 63.200 -0.070 0.000 0.973 2792 S HN 0.173 nan 8.310 nan 0.000 0.544 2793 M N 0.441 120.008 119.600 -0.055 0.000 2.535 2793 M HA 0.674 5.154 4.480 0.000 0.000 0.314 2793 M C -1.495 174.767 176.300 -0.064 0.000 1.153 2793 M CA -1.132 54.124 55.300 -0.075 0.000 0.924 2793 M CB 1.736 34.261 32.600 -0.124 0.000 1.710 2793 M HN 0.316 nan 8.290 nan 0.000 0.451 2794 V N 1.751 121.629 119.914 -0.060 0.000 2.406 2794 V HA 0.195 4.315 4.120 0.000 0.000 0.272 2794 V C 0.236 176.298 176.094 -0.054 0.000 1.043 2794 V CA -0.352 61.922 62.300 -0.043 0.000 0.915 2794 V CB 1.049 32.852 31.823 -0.032 0.000 0.988 2794 V HN 0.968 nan 8.190 nan 0.000 0.466 2795 E N 4.242 124.420 120.200 -0.038 0.000 2.366 2795 E HA -0.020 4.330 4.350 0.000 0.000 0.266 2795 E C 0.864 177.448 176.600 -0.027 0.000 1.015 2795 E CA -0.277 56.101 56.400 -0.036 0.000 0.906 2795 E CB 0.734 30.436 29.700 0.003 0.000 0.979 2795 E HN 0.861 nan 8.360 nan 0.000 0.443 2796 D N 5.918 126.296 120.400 -0.036 0.000 2.205 2796 D HA -0.288 4.352 4.640 0.000 0.000 0.190 2796 D C 1.484 177.776 176.300 -0.013 0.000 1.002 2796 D CA 1.688 55.673 54.000 -0.026 0.000 0.848 2796 D CB -0.171 40.612 40.800 -0.027 0.000 0.975 2796 D HN 0.445 nan 8.370 nan 0.000 0.449 2797 I N 1.215 121.782 120.570 -0.005 0.000 2.233 2797 I HA -0.142 4.028 4.170 0.000 0.000 0.243 2797 I C 2.829 178.947 176.117 0.001 0.000 1.093 2797 I CA 1.789 63.088 61.300 -0.001 0.000 1.380 2797 I CB -1.920 36.082 38.000 0.004 0.000 1.067 2797 I HN 0.339 nan 8.210 nan 0.000 0.413 2798 T N -1.415 113.143 114.554 0.006 0.000 2.985 2798 T HA 0.113 4.463 4.350 0.000 0.000 0.266 2798 T C 1.739 176.442 174.700 0.006 0.000 1.076 2798 T CA 1.024 63.129 62.100 0.009 0.000 1.135 2798 T CB -0.220 68.660 68.868 0.020 0.000 0.890 2798 T HN 0.511 nan 8.240 nan 0.000 0.480 2799 G N 1.228 110.029 108.800 0.001 0.000 2.184 2799 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 2799 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 2799 G C 0.010 174.912 174.900 0.002 0.000 0.975 2799 G CA 0.261 45.360 45.100 -0.001 0.000 0.642 2799 G HN 0.659 nan 8.290 nan 0.000 0.536 2800 L N 0.486 121.714 121.223 0.009 0.000 2.416 2800 L HA 0.339 4.679 4.340 0.000 0.000 0.272 2800 L C 1.286 178.161 176.870 0.009 0.000 1.161 2800 L CA -0.519 54.330 54.840 0.015 0.000 0.845 2800 L CB 0.755 42.831 42.059 0.028 0.000 1.119 2800 L HN 0.253 nan 8.230 nan 0.000 0.464 2801 R N 4.139 124.644 120.500 0.007 0.000 2.234 2801 R HA 0.529 4.869 4.340 0.000 0.000 0.324 2801 R C -1.135 175.168 176.300 0.005 0.000 1.054 2801 R CA -0.364 55.734 56.100 -0.003 0.000 0.912 2801 R CB 0.464 30.759 30.300 -0.008 0.000 1.030 2801 R HN 0.547 nan 8.270 nan 0.000 0.455 2802 L N 5.111 126.338 121.223 0.005 0.000 2.342 2802 L HA 0.523 4.863 4.340 0.000 0.000 0.271 2802 L C -0.520 176.365 176.870 0.026 0.000 1.008 2802 L CA -1.088 53.775 54.840 0.037 0.000 0.818 2802 L CB 1.860 43.974 42.059 0.091 0.000 1.296 2802 L HN 0.511 nan 8.230 nan 0.000 0.427 2803 L N 1.993 123.243 121.223 0.044 0.000 2.313 2803 L HA 0.397 4.737 4.340 0.000 0.000 0.283 2803 L C -0.038 176.883 176.870 0.086 0.000 1.013 2803 L CA -0.509 54.351 54.840 0.033 0.000 0.816 2803 L CB 2.048 44.112 42.059 0.008 0.000 1.236 2803 L HN 0.662 nan 8.230 nan 0.000 0.419 2804 E N 2.543 122.801 120.200 0.096 0.000 2.383 2804 E HA 0.468 4.818 4.350 0.000 0.000 0.264 2804 E C -0.583 176.069 176.600 0.086 0.000 1.050 2804 E CA -0.223 56.267 56.400 0.149 0.000 0.896 2804 E CB 1.381 31.167 29.700 0.144 0.000 0.982 2804 E HN 0.602 nan 8.360 nan 0.000 0.424 2805 A N 1.342 124.205 122.820 0.072 0.000 2.486 2805 A HA 0.749 5.069 4.320 0.000 0.000 0.300 2805 A C -1.315 176.278 177.584 0.016 0.000 1.048 2805 A CA -0.351 51.705 52.037 0.032 0.000 0.696 2805 A CB 1.843 20.851 19.000 0.013 0.000 1.278 2805 A HN 0.588 nan 8.150 nan 0.000 0.405 2806 A N 0.712 123.541 122.820 0.014 0.000 2.515 2806 A HA 0.869 5.189 4.320 0.000 0.000 0.296 2806 A C -0.134 177.452 177.584 0.003 0.000 1.094 2806 A CA -0.436 51.605 52.037 0.007 0.000 0.718 2806 A CB 1.311 20.322 19.000 0.017 0.000 1.307 2806 A HN 1.047 nan 8.150 nan 0.000 0.408 2807 S N -0.607 115.092 115.700 -0.002 0.000 2.616 2807 S HA 0.681 5.151 4.470 0.000 0.000 0.277 2807 S C -0.042 174.560 174.600 0.002 0.000 1.234 2807 S CA -0.409 57.790 58.200 -0.002 0.000 1.028 2807 S CB 1.270 64.466 63.200 -0.007 0.000 0.988 2807 S HN 0.704 nan 8.310 nan 0.000 0.522 2808 V N 0.000 119.916 119.914 0.004 0.000 2.409 2808 V HA 0.000 4.120 4.120 0.000 0.000 0.244 2808 V CA 0.000 62.303 62.300 0.005 0.000 1.235 2808 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2808 V HN 0.000 nan 8.190 nan 0.000 0.556