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 1z5s_1_D DATA FIRST_RESID 2629 DATA SEQUENCE SLDVLIVYEL TPTAEQKALA TKLKLPPTFF CYKNRPDYVS EEEEDDEDFE DATA SEQUENCE TAVKKLNGKL YLDGS 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 2629 S HA 0.000 nan 4.470 nan 0.000 0.327 2629 S C 0.000 174.602 174.600 0.004 0.000 1.055 2629 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2629 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2630 L N 3.108 124.334 121.223 0.004 0.000 2.295 2630 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 2630 L C -1.222 175.651 176.870 0.005 0.000 1.018 2630 L CA -0.585 54.258 54.840 0.004 0.000 0.841 2630 L CB 1.202 43.263 42.059 0.004 0.000 1.218 2630 L HN 0.447 nan 8.230 nan 0.000 0.424 2631 D N 3.030 123.434 120.400 0.006 0.000 2.348 2631 D HA 0.325 4.965 4.640 -0.000 0.000 0.253 2631 D C -0.590 175.714 176.300 0.008 0.000 1.161 2631 D CA 0.263 54.267 54.000 0.007 0.000 0.876 2631 D CB 2.413 43.218 40.800 0.007 0.000 1.160 2631 D HN 0.095 nan 8.370 nan 0.000 0.459 2632 V N 4.641 124.560 119.914 0.009 0.000 2.610 2632 V HA 0.209 4.329 4.120 -0.000 0.000 0.288 2632 V C -0.378 175.723 176.094 0.011 0.000 1.055 2632 V CA -0.685 61.621 62.300 0.010 0.000 0.902 2632 V CB 1.953 33.781 31.823 0.009 0.000 1.030 2632 V HN 0.360 nan 8.190 nan 0.000 0.448 2633 L N 5.627 126.858 121.223 0.014 0.000 2.322 2633 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 2633 L C -0.253 176.630 176.870 0.021 0.000 1.014 2633 L CA -0.589 54.261 54.840 0.016 0.000 0.815 2633 L CB 1.563 43.632 42.059 0.017 0.000 1.247 2633 L HN 0.564 nan 8.230 nan 0.000 0.421 2634 I N 5.944 126.526 120.570 0.019 0.000 2.494 2634 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 2634 I C 0.789 176.929 176.117 0.038 0.000 1.106 2634 I CA -0.100 61.213 61.300 0.021 0.000 1.369 2634 I CB 0.985 38.989 38.000 0.006 0.000 1.410 2634 I HN 0.531 nan 8.210 nan 0.000 0.523 2635 V N 6.643 126.595 119.914 0.063 0.000 3.125 2635 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 2635 V C -0.077 176.118 176.094 0.169 0.000 1.113 2635 V CA 0.538 62.893 62.300 0.091 0.000 1.106 2635 V CB -0.362 31.510 31.823 0.083 0.000 0.768 2635 V HN 0.717 nan 8.190 nan 0.000 0.468 2636 Y N 1.474 121.778 120.300 0.007 0.000 2.519 2636 Y HA 0.588 5.138 4.550 0.000 0.000 0.336 2636 Y C -1.298 174.607 175.900 0.010 0.000 1.089 2636 Y CA -1.659 56.446 58.100 0.008 0.000 1.025 2636 Y CB 1.588 40.053 38.460 0.008 0.000 1.318 2636 Y HN 0.370 nan 8.280 nan 0.000 0.452 2637 E N 6.388 126.077 120.200 -0.851 0.000 2.274 2637 E HA 0.347 4.697 4.350 -0.000 0.000 0.269 2637 E C -1.790 174.280 176.600 -0.883 0.000 0.891 2637 E CA -0.968 54.994 56.400 -0.730 0.000 0.784 2637 E CB 2.133 31.658 29.700 -0.292 0.000 1.225 2637 E HN 0.801 nan 8.360 nan 0.000 0.412 2638 L N 3.253 124.025 121.223 -0.751 0.000 2.628 2638 L HA 0.108 4.448 4.340 -0.000 0.000 0.274 2638 L C -0.879 175.907 176.870 -0.140 0.000 1.209 2638 L CA 0.837 55.487 54.840 -0.317 0.000 0.930 2638 L CB 0.360 42.362 42.059 -0.093 0.000 1.183 2638 L HN 0.766 nan 8.230 nan 0.000 0.492 2639 T N 5.994 120.520 114.554 -0.046 0.000 2.863 2639 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 2639 T C -2.261 172.459 174.700 0.033 0.000 1.009 2639 T CA -0.830 61.267 62.100 -0.006 0.000 0.989 2639 T CB 1.958 70.827 68.868 0.002 0.000 1.004 2639 T HN 0.555 nan 8.240 nan 0.000 0.455 2640 P HA 0.460 nan 4.420 nan 0.000 0.289 2640 P C -0.463 176.864 177.300 0.046 0.000 1.300 2640 P CA -0.485 62.649 63.100 0.057 0.000 0.828 2640 P CB 0.691 32.446 31.700 0.092 0.000 1.235 2641 T N 0.070 114.649 114.554 0.041 0.000 2.802 2641 T HA 0.222 4.572 4.350 -0.000 0.000 0.305 2641 T C 1.648 176.364 174.700 0.026 0.000 1.053 2641 T CA 0.460 62.574 62.100 0.023 0.000 1.058 2641 T CB 0.354 69.225 68.868 0.005 0.000 0.988 2641 T HN 0.467 nan 8.240 nan 0.000 0.539 2642 A N 1.090 123.919 122.820 0.015 0.000 1.877 2642 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 2642 A C 2.182 179.773 177.584 0.012 0.000 1.186 2642 A CA 1.938 53.984 52.037 0.015 0.000 0.620 2642 A CB -0.681 18.323 19.000 0.008 0.000 0.822 2642 A HN 0.966 nan 8.150 nan 0.000 0.443 2643 E N -0.452 119.745 120.200 -0.004 0.000 2.150 2643 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 2643 E C 2.150 178.732 176.600 -0.030 0.000 0.985 2643 E CA 1.131 57.518 56.400 -0.023 0.000 0.814 2643 E CB -0.117 29.557 29.700 -0.043 0.000 0.752 2643 E HN 0.781 nan 8.360 nan 0.000 0.466 2644 Q N 0.536 120.332 119.800 -0.006 0.000 1.990 2644 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 2644 Q C 2.273 178.373 176.000 0.167 0.000 0.980 2644 Q CA 1.604 57.434 55.803 0.045 0.000 0.832 2644 Q CB -0.250 28.557 28.738 0.114 0.000 0.897 2644 Q HN 0.103 nan 8.270 nan 0.000 0.427 2645 K N 0.701 121.183 120.400 0.137 0.000 2.074 2645 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 2645 K C 2.038 178.707 176.600 0.115 0.000 1.048 2645 K CA 1.345 57.713 56.287 0.135 0.000 0.926 2645 K CB -0.194 32.355 32.500 0.080 0.000 0.713 2645 K HN 0.194 nan 8.250 nan 0.000 0.444 2646 A N 1.173 124.037 122.820 0.072 0.000 1.972 2646 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 2646 A C 2.012 179.633 177.584 0.061 0.000 1.169 2646 A CA 1.312 53.379 52.037 0.051 0.000 0.635 2646 A CB -0.504 18.510 19.000 0.023 0.000 0.810 2646 A HN 0.431 nan 8.150 nan 0.000 0.446 2647 L N -0.234 121.027 121.223 0.063 0.000 2.005 2647 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 2647 L C 2.602 179.597 176.870 0.209 0.000 1.072 2647 L CA 2.331 57.204 54.840 0.056 0.000 0.744 2647 L CB -0.965 41.005 42.059 -0.148 0.000 0.895 2647 L HN 0.282 nan 8.230 nan 0.000 0.433 2648 A N -1.290 121.769 122.820 0.397 0.000 1.940 2648 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 2648 A C 2.252 179.929 177.584 0.155 0.000 1.176 2648 A CA 2.357 54.616 52.037 0.370 0.000 0.631 2648 A CB -1.349 17.858 19.000 0.344 0.000 0.814 2648 A HN 0.570 nan 8.150 nan 0.000 0.446 2649 T N -0.659 113.966 114.554 0.119 0.000 2.833 2649 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 2649 T C 2.042 176.773 174.700 0.052 0.000 1.054 2649 T CA 1.694 63.832 62.100 0.064 0.000 1.135 2649 T CB -0.152 68.747 68.868 0.052 0.000 0.869 2649 T HN 0.534 nan 8.240 nan 0.000 0.466 2650 K N 0.995 121.434 120.400 0.066 0.000 2.103 2650 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 2650 K C 1.909 178.540 176.600 0.052 0.000 1.052 2650 K CA 0.437 56.754 56.287 0.050 0.000 0.945 2650 K CB -0.626 31.904 32.500 0.048 0.000 0.722 2650 K HN 0.534 nan 8.250 nan 0.000 0.443 2651 L N 0.883 122.153 121.223 0.079 0.000 2.611 2651 L HA 0.238 4.578 4.340 -0.000 0.000 0.229 2651 L C 0.150 177.022 176.870 0.004 0.000 1.137 2651 L CA 0.019 54.896 54.840 0.061 0.000 0.901 2651 L CB -0.104 42.032 42.059 0.127 0.000 1.098 2651 L HN 0.204 nan 8.230 nan 0.000 0.456 2652 K N -0.262 120.139 120.400 0.000 0.000 3.069 2652 K HA -0.183 4.137 4.320 -0.000 0.000 0.267 2652 K C -0.273 176.276 176.600 -0.085 0.000 1.082 2652 K CA 0.826 57.094 56.287 -0.032 0.000 0.782 2652 K CB -2.509 29.970 32.500 -0.034 0.000 1.230 2652 K HN 0.369 nan 8.250 nan 0.000 0.488 2653 L N 1.188 122.346 121.223 -0.107 0.000 2.358 2653 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 2653 L C -1.548 175.218 176.870 -0.174 0.000 1.032 2653 L CA -2.378 52.306 54.840 -0.260 0.000 0.805 2653 L CB 0.738 42.520 42.059 -0.462 0.000 1.253 2653 L HN -0.134 nan 8.230 nan 0.000 0.452 2654 P HA 0.084 nan 4.420 nan 0.000 0.265 2654 P C -2.340 174.958 177.300 -0.004 0.000 1.222 2654 P CA -1.124 61.925 63.100 -0.085 0.000 0.767 2654 P CB 0.584 32.238 31.700 -0.077 0.000 0.801 2655 P HA -0.200 nan 4.420 nan 0.000 0.222 2655 P C 0.933 178.292 177.300 0.099 0.000 1.154 2655 P CA 2.003 65.146 63.100 0.071 0.000 0.874 2655 P CB -0.469 31.257 31.700 0.043 0.000 0.787 2656 T N -5.038 109.562 114.554 0.078 0.000 3.419 2656 T HA 0.196 4.546 4.350 -0.000 0.000 0.228 2656 T C 0.628 175.405 174.700 0.128 0.000 0.939 2656 T CA -0.479 61.672 62.100 0.085 0.000 0.992 2656 T CB -1.087 67.810 68.868 0.049 0.000 1.186 2656 T HN -0.111 nan 8.240 nan 0.000 0.612 2657 F N 1.283 121.159 119.950 -0.124 0.000 2.222 2657 F HA 0.388 4.915 4.527 0.000 0.000 0.285 2657 F C 0.935 176.606 175.800 -0.215 0.000 1.068 2657 F CA -0.686 57.140 58.000 -0.289 0.000 1.265 2657 F CB -0.047 38.582 39.000 -0.619 0.000 1.087 2657 F HN 0.332 nan 8.300 nan 0.000 0.511 2658 F N -0.275 119.716 119.950 0.068 0.000 2.695 2658 F HA 0.073 4.600 4.527 -0.000 0.000 0.301 2658 F C 1.819 177.426 175.800 -0.321 0.000 1.182 2658 F CA -0.115 57.785 58.000 -0.167 0.000 1.412 2658 F CB -1.336 37.606 39.000 -0.098 0.000 1.056 2658 F HN -0.015 nan 8.300 nan 0.000 0.522 2659 C N -0.832 118.437 119.300 -0.052 0.000 2.514 2659 C HA -0.122 4.338 4.460 -0.000 0.000 0.271 2659 C C 2.713 177.642 174.990 -0.102 0.000 1.399 2659 C CA -0.022 58.966 59.018 -0.050 0.000 1.765 2659 C CB -1.602 26.152 27.740 0.024 0.000 1.893 2659 C HN 0.721 nan 8.230 nan 0.000 0.531 2660 Y N 3.568 123.823 120.300 -0.075 0.000 2.207 2660 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 2660 Y C 2.069 177.946 175.900 -0.038 0.000 1.156 2660 Y CA 1.950 60.003 58.100 -0.080 0.000 1.182 2660 Y CB -0.910 37.453 38.460 -0.161 0.000 0.979 2660 Y HN 0.380 nan 8.280 nan 0.000 0.521 2661 K N -0.383 119.407 120.400 -1.017 0.000 2.393 2661 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 2661 K C 1.106 177.529 176.600 -0.296 0.000 1.026 2661 K CA 0.788 56.704 56.287 -0.619 0.000 1.064 2661 K CB -0.117 31.883 32.500 -0.833 0.000 0.833 2661 K HN 0.231 nan 8.250 nan 0.000 0.521 2662 N N 1.004 119.561 118.700 -0.239 0.000 2.463 2662 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 2662 N C -0.123 175.351 175.510 -0.059 0.000 1.078 2662 N CA -0.045 52.938 53.050 -0.111 0.000 0.902 2662 N CB 0.332 38.780 38.487 -0.066 0.000 0.970 2662 N HN -0.017 nan 8.380 nan 0.000 0.451 2663 R N 0.447 120.915 120.500 -0.053 0.000 2.863 2663 R HA 0.097 4.437 4.340 -0.000 0.000 0.273 2663 R C -1.122 175.169 176.300 -0.014 0.000 1.057 2663 R CA -0.365 55.726 56.100 -0.015 0.000 1.191 2663 R CB -0.735 29.569 30.300 0.006 0.000 1.104 2663 R HN 0.355 nan 8.270 nan 0.000 0.519 2664 P HA -0.072 nan 4.420 nan 0.000 0.217 2664 P C 0.468 177.768 177.300 -0.001 0.000 1.154 2664 P CA 1.147 64.244 63.100 -0.005 0.000 0.841 2664 P CB -0.377 31.321 31.700 -0.003 0.000 0.790 2665 D N -0.397 120.007 120.400 0.005 0.000 2.002 2665 D HA -0.130 4.510 4.640 -0.000 0.000 0.260 2665 D C 0.589 176.896 176.300 0.013 0.000 1.159 2665 D CA 0.152 54.158 54.000 0.010 0.000 0.961 2665 D CB -1.999 38.809 40.800 0.015 0.000 1.222 2665 D HN 0.332 nan 8.370 nan 0.000 0.500 2666 Y N -2.000 118.312 120.300 0.020 0.000 2.857 2666 Y HA 0.408 4.958 4.550 -0.000 0.000 0.381 2666 Y C 0.096 176.017 175.900 0.035 0.000 1.369 2666 Y CA -0.780 57.336 58.100 0.026 0.000 1.801 2666 Y CB -2.063 36.415 38.460 0.030 0.000 1.271 2666 Y HN 0.810 nan 8.280 nan 0.000 0.493 2667 V N 3.164 123.091 119.914 0.022 0.000 3.098 2667 V HA 0.689 4.809 4.120 -0.000 0.000 0.294 2667 V C -0.413 175.685 176.094 0.007 0.000 1.351 2667 V CA -0.034 62.276 62.300 0.018 0.000 0.999 2667 V CB 2.129 33.944 31.823 -0.014 0.000 1.104 2667 V HN 1.574 nan 8.190 nan 0.000 0.438 2668 S N 2.893 118.599 115.700 0.010 0.000 4.310 2668 S HA 0.571 5.041 4.470 -0.000 0.000 0.230 2668 S C -0.295 174.307 174.600 0.004 0.000 1.101 2668 S CA 0.526 58.729 58.200 0.004 0.000 1.153 2668 S CB 1.598 64.804 63.200 0.010 0.000 1.962 2668 S HN 2.076 nan 8.310 nan 0.000 0.593 2669 E N -0.407 119.799 120.200 0.010 0.000 3.686 2669 E HA 0.490 4.840 4.350 -0.000 0.000 0.219 2669 E C -1.157 175.450 176.600 0.013 0.000 1.076 2669 E CA 0.052 56.457 56.400 0.010 0.000 1.439 2669 E CB -0.574 29.124 29.700 -0.004 0.000 1.193 2669 E HN 1.665 nan 8.360 nan 0.000 0.382 2670 E N -1.169 119.043 120.200 0.020 0.000 2.597 2670 E HA 0.628 4.978 4.350 -0.000 0.000 0.310 2670 E C -1.161 175.451 176.600 0.021 0.000 0.970 2670 E CA -0.868 55.542 56.400 0.018 0.000 0.819 2670 E CB 1.415 31.122 29.700 0.011 0.000 1.267 2670 E HN 0.306 nan 8.360 nan 0.000 0.411 2671 E N 0.667 120.880 120.200 0.021 0.000 2.745 2671 E HA 0.235 4.585 4.350 -0.000 0.000 0.306 2671 E C -1.533 175.079 176.600 0.020 0.000 1.090 2671 E CA -0.348 56.064 56.400 0.021 0.000 0.893 2671 E CB 1.866 31.581 29.700 0.025 0.000 1.205 2671 E HN 0.770 nan 8.360 nan 0.000 0.438 2672 E N 2.381 122.591 120.200 0.016 0.000 2.113 2672 E HA 0.182 4.532 4.350 -0.000 0.000 0.273 2672 E C -0.902 175.707 176.600 0.015 0.000 0.924 2672 E CA -0.526 55.883 56.400 0.016 0.000 0.764 2672 E CB 0.905 30.613 29.700 0.013 0.000 1.104 2672 E HN 0.307 nan 8.360 nan 0.000 0.406 2673 D N 3.721 124.132 120.400 0.018 0.000 2.348 2673 D HA 0.049 4.689 4.640 -0.000 0.000 0.253 2673 D C -0.255 176.056 176.300 0.018 0.000 1.161 2673 D CA 0.397 54.408 54.000 0.018 0.000 0.876 2673 D CB 1.411 42.224 40.800 0.021 0.000 1.160 2673 D HN 0.645 nan 8.370 nan 0.000 0.459 2674 D N 1.685 122.095 120.400 0.018 0.000 1.852 2674 D HA -0.086 4.554 4.640 -0.000 0.000 0.559 2674 D C -0.537 175.776 176.300 0.021 0.000 0.873 2674 D CA -0.097 53.914 54.000 0.019 0.000 1.045 2674 D CB -0.074 40.735 40.800 0.014 0.000 1.579 2674 D HN 0.606 nan 8.370 nan 0.000 0.509 2675 E N 1.653 121.862 120.200 0.017 0.000 2.892 2675 E HA -0.058 4.292 4.350 -0.000 0.000 0.273 2675 E C -0.542 176.075 176.600 0.029 0.000 0.921 2675 E CA 0.546 56.954 56.400 0.014 0.000 0.968 2675 E CB 0.252 29.956 29.700 0.006 0.000 0.941 2675 E HN 0.171 nan 8.360 nan 0.000 0.492 2676 D N 2.085 122.498 120.400 0.023 0.000 2.256 2676 D HA 0.011 4.651 4.640 -0.000 0.000 0.250 2676 D C 0.579 176.913 176.300 0.058 0.000 1.093 2676 D CA -0.388 53.642 54.000 0.050 0.000 0.882 2676 D CB 0.723 41.543 40.800 0.034 0.000 1.185 2676 D HN 0.479 nan 8.370 nan 0.000 0.437 2677 F N 3.200 123.146 119.950 -0.007 0.000 2.037 2677 F HA -0.363 4.164 4.527 0.000 0.000 0.296 2677 F C 2.213 178.008 175.800 -0.009 0.000 1.132 2677 F CA 2.288 60.283 58.000 -0.009 0.000 1.211 2677 F CB -0.279 38.716 39.000 -0.008 0.000 0.951 2677 F HN 0.393 nan 8.300 nan 0.000 0.503 2678 E N 0.204 120.146 120.200 -0.429 0.000 2.108 2678 E HA -0.221 4.129 4.350 -0.000 0.000 0.203 2678 E C 2.064 178.462 176.600 -0.336 0.000 1.022 2678 E CA 2.599 58.711 56.400 -0.481 0.000 0.823 2678 E CB -1.018 28.596 29.700 -0.143 0.000 0.744 2678 E HN 0.588 nan 8.360 nan 0.000 0.456 2679 T N 0.441 114.883 114.554 -0.187 0.000 2.580 2679 T HA -0.228 4.122 4.350 -0.000 0.000 0.265 2679 T C 1.840 176.448 174.700 -0.154 0.000 1.063 2679 T CA 2.302 64.326 62.100 -0.127 0.000 1.170 2679 T CB -0.932 67.895 68.868 -0.067 0.000 0.863 2679 T HN 0.420 nan 8.240 nan 0.000 0.418 2680 A N 1.145 123.872 122.820 -0.156 0.000 1.903 2680 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 2680 A C 2.619 180.098 177.584 -0.176 0.000 1.191 2680 A CA 2.132 54.090 52.037 -0.132 0.000 0.638 2680 A CB -1.328 17.624 19.000 -0.080 0.000 0.823 2680 A HN 0.386 nan 8.150 nan 0.000 0.451 2681 V N 0.068 119.789 119.914 -0.321 0.000 2.392 2681 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 2681 V C 2.507 178.495 176.094 -0.177 0.000 1.059 2681 V CA 2.511 64.637 62.300 -0.290 0.000 1.051 2681 V CB -0.724 30.819 31.823 -0.468 0.000 0.658 2681 V HN 0.707 nan 8.190 nan 0.000 0.455 2682 K N 0.729 121.027 120.400 -0.169 0.000 2.116 2682 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 2682 K C 2.430 178.982 176.600 -0.080 0.000 1.052 2682 K CA 1.344 57.566 56.287 -0.108 0.000 0.952 2682 K CB -0.225 32.216 32.500 -0.098 0.000 0.729 2682 K HN 0.428 nan 8.250 nan 0.000 0.446 2683 K N 1.092 121.443 120.400 -0.081 0.000 2.218 2683 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 2683 K C 1.859 178.429 176.600 -0.051 0.000 1.046 2683 K CA 1.672 57.924 56.287 -0.057 0.000 0.933 2683 K CB -0.936 31.532 32.500 -0.053 0.000 0.728 2683 K HN 0.253 nan 8.250 nan 0.000 0.454 2684 L N 1.687 122.872 121.223 -0.063 0.000 2.291 2684 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 2684 L C 1.675 178.517 176.870 -0.047 0.000 1.120 2684 L CA 2.259 57.065 54.840 -0.056 0.000 0.799 2684 L CB -0.972 41.046 42.059 -0.068 0.000 0.925 2684 L HN 0.771 nan 8.230 nan 0.000 0.446 2685 N N -1.328 117.343 118.700 -0.048 0.000 1.586 2685 N HA -0.352 4.388 4.740 -0.000 0.000 0.124 2685 N C 1.240 176.736 175.510 -0.023 0.000 0.199 2685 N CA 1.384 54.412 53.050 -0.035 0.000 1.284 2685 N CB -2.140 36.330 38.487 -0.029 0.000 1.045 2685 N HN 0.449 nan 8.380 nan 0.000 0.871 2686 G N 1.156 109.946 108.800 -0.016 0.000 2.855 2686 G HA2 0.066 4.026 3.960 -0.000 0.000 0.248 2686 G HA3 0.066 4.026 3.960 -0.000 0.000 0.248 2686 G C -0.015 174.884 174.900 -0.001 0.000 1.243 2686 G CA 0.008 45.106 45.100 -0.004 0.000 0.881 2686 G HN 0.527 nan 8.290 nan 0.000 0.598 2687 K N -1.155 119.260 120.400 0.024 0.000 2.323 2687 K HA -0.009 4.311 4.320 -0.000 0.000 0.259 2687 K C 1.350 177.938 176.600 -0.021 0.000 0.993 2687 K CA 0.196 56.513 56.287 0.050 0.000 0.866 2687 K CB 0.226 32.803 32.500 0.128 0.000 0.997 2687 K HN 0.329 nan 8.250 nan 0.000 0.524 2688 L N 0.158 121.314 121.223 -0.113 0.000 2.616 2688 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 2688 L C -0.176 176.373 176.870 -0.536 0.000 1.110 2688 L CA -0.081 54.529 54.840 -0.383 0.000 0.884 2688 L CB 0.005 41.712 42.059 -0.586 0.000 1.115 2688 L HN 0.423 nan 8.230 nan 0.000 0.481 2689 Y N 1.018 121.320 120.300 0.003 0.000 2.356 2689 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 2689 Y C 0.944 176.845 175.900 0.003 0.000 0.958 2689 Y CA -1.453 56.649 58.100 0.004 0.000 1.196 2689 Y CB 0.918 39.380 38.460 0.004 0.000 1.137 2689 Y HN -0.100 nan 8.280 nan 0.000 0.485 2690 L N -1.402 119.877 121.223 0.093 0.000 2.349 2690 L HA -0.068 4.272 4.340 -0.000 0.000 0.220 2690 L C 0.175 177.087 176.870 0.069 0.000 1.130 2690 L CA 0.536 55.413 54.840 0.061 0.000 0.791 2690 L CB -0.812 41.268 42.059 0.034 0.000 0.918 2690 L HN 0.398 nan 8.230 nan 0.000 0.444 2691 D N 2.386 122.843 120.400 0.095 0.000 2.660 2691 D HA 0.269 4.909 4.640 -0.000 0.000 0.253 2691 D C 1.365 177.694 176.300 0.048 0.000 1.256 2691 D CA 1.545 55.584 54.000 0.065 0.000 0.914 2691 D CB 0.188 41.025 40.800 0.061 0.000 1.137 2691 D HN 0.634 nan 8.370 nan 0.000 0.542 2692 G N 1.539 110.359 108.800 0.033 0.000 2.147 2692 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.128 2692 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.128 2692 G C 0.402 175.315 174.900 0.022 0.000 1.026 2692 G CA 0.144 45.258 45.100 0.025 0.000 0.693 2692 G HN 0.641 nan 8.290 nan 0.000 0.499 2693 S N 0.000 115.714 115.700 0.023 0.000 0.000 2693 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 2693 S CA 0.000 58.211 58.200 0.018 0.000 0.000 2693 S CB 0.000 63.211 63.200 0.019 0.000 0.000 2693 S HN 0.000 nan 8.310 nan 0.000 0.000