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 2w4n_1_G DATA FIRST_RESID 8 DATA SEQUENCE TPRGFVVHTA PVGLADDGRD DFTVLASTAP ATVSAVFTRS RFAGPSVVLC DATA SEQUENCE REAVADGQAR GVVVLARNAN VATGLEGEEN AREVREAVAR ALGLPEGEML DATA SEQUENCE IASTGVIGRQ YPMESIREHL KTLEWPAGEG GFDRAARAIM TTDTRPKEVR DATA SEQUENCE VSVGGATLVG IAKGVGMLEP DMA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.741 174.700 0.068 0.000 1.109 8 T CA 0.000 62.136 62.100 0.060 0.000 1.349 8 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 9 P HA 0.532 nan 4.420 nan 0.000 0.271 9 P C -0.280 177.188 177.300 0.280 0.000 1.226 9 P CA -0.340 62.835 63.100 0.126 0.000 0.765 9 P CB 0.409 32.122 31.700 0.022 0.000 0.835 10 R N 2.362 122.985 120.500 0.204 0.000 2.585 10 R HA 0.317 4.656 4.340 -0.003 0.000 0.275 10 R C 1.657 178.062 176.300 0.176 0.000 1.018 10 R CA 0.778 56.976 56.100 0.162 0.000 1.072 10 R CB -1.238 29.115 30.300 0.088 0.000 0.953 10 R HN 0.892 nan 8.270 nan 0.000 0.419 11 G N 1.361 110.212 108.800 0.084 0.000 2.159 11 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.256 11 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.256 11 G C -0.271 174.535 174.900 -0.156 0.000 0.977 11 G CA -0.198 44.861 45.100 -0.069 0.000 0.652 11 G HN 0.445 nan 8.290 nan 0.000 0.531 12 F N 0.389 120.423 119.950 0.141 0.000 2.444 12 F HA 0.632 5.158 4.527 -0.002 0.000 0.342 12 F C 0.612 176.474 175.800 0.103 0.000 1.121 12 F CA -0.706 57.395 58.000 0.168 0.000 0.997 12 F CB 2.121 41.304 39.000 0.306 0.000 1.130 12 F HN 0.285 nan 8.300 nan 0.000 0.454 13 V N 1.123 121.169 119.914 0.220 0.000 2.919 13 V HA 0.875 4.993 4.120 -0.003 0.000 0.316 13 V C -1.034 175.057 176.094 -0.006 0.000 1.077 13 V CA -0.959 61.414 62.300 0.123 0.000 0.977 13 V CB 1.927 33.886 31.823 0.228 0.000 1.039 13 V HN 0.434 nan 8.190 nan 0.000 0.441 14 V N 2.612 122.487 119.914 -0.064 0.000 2.462 14 V HA 0.386 4.505 4.120 -0.003 0.000 0.288 14 V C -0.775 175.305 176.094 -0.023 0.000 1.020 14 V CA -0.369 61.846 62.300 -0.142 0.000 0.857 14 V CB 1.149 32.758 31.823 -0.356 0.000 1.013 14 V HN 1.206 nan 8.190 nan 0.000 0.431 15 H N 3.568 122.590 119.070 -0.080 0.000 2.517 15 H HA 0.738 5.293 4.556 -0.003 0.000 0.317 15 H C -0.021 175.283 175.328 -0.041 0.000 1.080 15 H CA 0.106 56.142 56.048 -0.020 0.000 1.301 15 H CB 1.404 31.172 29.762 0.011 0.000 1.425 15 H HN 0.684 nan 8.280 nan 0.000 0.471 16 T N 2.564 116.936 114.554 -0.304 0.000 2.893 16 T HA 0.808 5.156 4.350 -0.003 0.000 0.293 16 T C -0.747 173.775 174.700 -0.297 0.000 1.027 16 T CA -0.577 61.391 62.100 -0.219 0.000 0.988 16 T CB 1.708 70.514 68.868 -0.103 0.000 1.043 16 T HN 0.841 nan 8.240 nan 0.000 0.461 17 A N 3.113 125.872 122.820 -0.102 0.000 2.594 17 A HA 0.906 5.224 4.320 -0.003 0.000 0.295 17 A C -3.209 174.350 177.584 -0.043 0.000 1.071 17 A CA -1.783 50.211 52.037 -0.072 0.000 0.685 17 A CB 1.537 20.521 19.000 -0.026 0.000 1.285 17 A HN 0.650 nan 8.150 nan 0.000 0.405 18 P HA 0.441 nan 4.420 nan 0.000 0.284 18 P C -0.220 177.011 177.300 -0.115 0.000 1.253 18 P CA -0.125 62.944 63.100 -0.053 0.000 0.800 18 P CB 1.758 33.440 31.700 -0.029 0.000 0.961 19 V N 1.432 121.280 119.914 -0.110 0.000 3.372 19 V HA 0.284 4.402 4.120 -0.003 0.000 0.304 19 V C 1.323 177.357 176.094 -0.100 0.000 1.530 19 V CA 0.569 62.768 62.300 -0.169 0.000 1.080 19 V CB -0.040 31.593 31.823 -0.316 0.000 0.929 19 V HN 0.900 nan 8.190 nan 0.000 0.455 20 G N 0.899 109.665 108.800 -0.057 0.000 2.160 20 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.244 20 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.244 20 G C 0.693 175.581 174.900 -0.019 0.000 1.022 20 G CA 0.692 45.773 45.100 -0.032 0.000 0.741 20 G HN 0.477 nan 8.290 nan 0.000 0.508 21 L N -0.658 120.554 121.223 -0.019 0.000 2.131 21 L HA 0.294 4.632 4.340 -0.003 0.000 0.210 21 L C 1.879 178.762 176.870 0.022 0.000 1.092 21 L CA 1.668 56.512 54.840 0.007 0.000 0.759 21 L CB -0.239 41.826 42.059 0.009 0.000 0.903 21 L HN 0.647 nan 8.230 nan 0.000 0.435 22 A N -1.190 121.637 122.820 0.011 0.000 2.374 22 A HA 0.542 4.860 4.320 -0.003 0.000 0.317 22 A C -0.482 177.104 177.584 0.004 0.000 1.094 22 A CA -0.010 52.033 52.037 0.011 0.000 0.765 22 A CB 0.646 19.653 19.000 0.011 0.000 1.268 22 A HN 0.168 nan 8.150 nan 0.000 0.438 23 D N 1.407 121.810 120.400 0.004 0.000 2.551 23 D HA 0.424 5.062 4.640 -0.003 0.000 0.223 23 D C -0.097 176.204 176.300 0.001 0.000 1.144 23 D CA 0.229 54.230 54.000 0.001 0.000 1.025 23 D CB -0.147 40.655 40.800 0.002 0.000 1.085 23 D HN 0.595 nan 8.370 nan 0.000 0.506 24 D N -1.274 119.126 120.400 -0.001 0.000 2.619 24 D HA 0.197 4.836 4.640 -0.003 0.000 0.300 24 D C 1.332 177.630 176.300 -0.003 0.000 1.502 24 D CA 0.621 54.620 54.000 -0.001 0.000 0.865 24 D CB -0.547 40.253 40.800 0.001 0.000 1.343 24 D HN 0.977 nan 8.370 nan 0.000 0.447 25 G N 1.082 109.879 108.800 -0.005 0.000 2.168 25 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.263 25 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.263 25 G C 0.329 175.224 174.900 -0.008 0.000 0.977 25 G CA 0.377 45.474 45.100 -0.006 0.000 0.659 25 G HN 0.576 nan 8.290 nan 0.000 0.533 26 R N 0.836 121.332 120.500 -0.007 0.000 2.531 26 R HA 0.347 4.685 4.340 -0.003 0.000 0.273 26 R C -0.713 175.581 176.300 -0.010 0.000 1.070 26 R CA -0.443 55.653 56.100 -0.007 0.000 1.112 26 R CB 0.247 30.545 30.300 -0.003 0.000 1.049 26 R HN 0.111 nan 8.270 nan 0.000 0.508 27 D N 2.053 122.446 120.400 -0.012 0.000 2.390 27 D HA 0.075 4.714 4.640 -0.003 0.000 0.249 27 D C 0.126 176.424 176.300 -0.004 0.000 1.144 27 D CA 0.552 54.543 54.000 -0.014 0.000 0.880 27 D CB 0.918 41.703 40.800 -0.025 0.000 1.182 27 D HN 0.488 nan 8.370 nan 0.000 0.451 28 D N 0.529 120.936 120.400 0.011 0.000 2.742 28 D HA 0.009 4.648 4.640 -0.003 0.000 0.302 28 D C -0.728 175.610 176.300 0.065 0.000 1.588 28 D CA -0.471 53.540 54.000 0.018 0.000 0.873 28 D CB -1.164 39.643 40.800 0.013 0.000 1.418 28 D HN 0.198 nan 8.370 nan 0.000 0.420 29 F N 1.699 121.586 119.950 -0.104 0.000 2.445 29 F HA 0.634 5.160 4.527 -0.002 0.000 0.348 29 F C -1.039 174.757 175.800 -0.006 0.000 1.125 29 F CA -0.074 57.867 58.000 -0.100 0.000 0.983 29 F CB 1.915 40.794 39.000 -0.202 0.000 1.198 29 F HN -0.224 nan 8.300 nan 0.000 0.436 30 T N 5.496 119.750 114.554 -0.500 0.000 2.863 30 T HA 0.674 5.022 4.350 -0.003 0.000 0.285 30 T C -1.149 173.273 174.700 -0.463 0.000 1.009 30 T CA -0.654 61.264 62.100 -0.305 0.000 0.989 30 T CB 1.860 70.631 68.868 -0.162 0.000 1.004 30 T HN 0.280 nan 8.240 nan 0.000 0.455 31 V N 3.678 123.448 119.914 -0.239 0.000 2.482 31 V HA 0.489 4.607 4.120 -0.003 0.000 0.295 31 V C -0.794 175.230 176.094 -0.117 0.000 1.026 31 V CA -0.911 61.250 62.300 -0.231 0.000 0.856 31 V CB 1.502 33.166 31.823 -0.266 0.000 1.001 31 V HN 0.698 nan 8.190 nan 0.000 0.424 32 L N 4.779 125.947 121.223 -0.092 0.000 2.275 32 L HA 0.938 5.277 4.340 -0.003 0.000 0.288 32 L C 0.120 177.020 176.870 0.049 0.000 1.046 32 L CA 0.125 54.947 54.840 -0.030 0.000 0.805 32 L CB 0.974 43.035 42.059 0.003 0.000 1.193 32 L HN 0.879 nan 8.230 nan 0.000 0.426 33 A N 3.086 125.968 122.820 0.103 0.000 2.539 33 A HA 0.742 5.060 4.320 -0.003 0.000 0.296 33 A C -1.175 176.470 177.584 0.102 0.000 1.073 33 A CA -0.553 51.545 52.037 0.102 0.000 0.700 33 A CB 1.743 20.730 19.000 -0.020 0.000 1.296 33 A HN 0.590 nan 8.150 nan 0.000 0.405 34 S N -0.027 115.644 115.700 -0.048 0.000 2.433 34 S HA 0.434 4.902 4.470 -0.003 0.000 0.310 34 S C 1.351 175.906 174.600 -0.074 0.000 1.097 34 S CA 0.250 58.213 58.200 -0.395 0.000 1.103 34 S CB 0.610 63.498 63.200 -0.520 0.000 0.992 34 S HN 1.370 nan 8.310 nan 0.000 0.469 35 T N 2.359 116.829 114.554 -0.139 0.000 2.977 35 T HA 0.201 4.550 4.350 -0.003 0.000 0.271 35 T C 0.620 175.230 174.700 -0.150 0.000 1.105 35 T CA 0.658 62.643 62.100 -0.193 0.000 1.116 35 T CB -0.156 68.551 68.868 -0.267 0.000 0.878 35 T HN 0.684 nan 8.240 nan 0.000 0.509 36 A N 1.695 124.427 122.820 -0.147 0.000 2.355 36 A HA 0.747 5.066 4.320 -0.003 0.000 0.324 36 A C -2.859 174.687 177.584 -0.064 0.000 1.117 36 A CA -2.445 49.534 52.037 -0.096 0.000 0.785 36 A CB 1.020 19.965 19.000 -0.091 0.000 1.254 36 A HN 0.123 nan 8.150 nan 0.000 0.453 37 P HA 0.277 nan 4.420 nan 0.000 0.266 37 P C -0.555 176.746 177.300 0.002 0.000 1.193 37 P CA 0.551 63.650 63.100 -0.001 0.000 0.770 37 P CB 0.653 32.357 31.700 0.007 0.000 0.836 38 A N 1.666 124.502 122.820 0.026 0.000 2.374 38 A HA 0.584 4.903 4.320 -0.003 0.000 0.305 38 A C -0.208 177.417 177.584 0.068 0.000 1.053 38 A CA -0.491 51.581 52.037 0.058 0.000 0.726 38 A CB 0.665 19.721 19.000 0.093 0.000 1.229 38 A HN 0.518 nan 8.150 nan 0.000 0.431 39 T N -0.010 114.585 114.554 0.069 0.000 2.834 39 T HA 0.444 4.792 4.350 -0.003 0.000 0.298 39 T C 0.050 174.795 174.700 0.075 0.000 0.966 39 T CA -0.338 61.800 62.100 0.062 0.000 1.141 39 T CB 0.879 69.777 68.868 0.050 0.000 0.905 39 T HN 1.360 nan 8.240 nan 0.000 0.535 40 V N 2.730 122.685 119.914 0.068 0.000 2.715 40 V HA 0.769 4.888 4.120 -0.003 0.000 0.310 40 V C -0.721 175.402 176.094 0.048 0.000 1.054 40 V CA -0.566 61.776 62.300 0.071 0.000 0.928 40 V CB 2.249 34.123 31.823 0.086 0.000 1.007 40 V HN 1.196 nan 8.190 nan 0.000 0.437 41 S N 4.697 120.413 115.700 0.027 0.000 2.538 41 S HA 0.950 5.418 4.470 -0.003 0.000 0.288 41 S C -0.614 173.954 174.600 -0.053 0.000 1.108 41 S CA -0.260 57.938 58.200 -0.004 0.000 0.971 41 S CB 1.669 64.862 63.200 -0.012 0.000 1.041 41 S HN 1.534 nan 8.310 nan 0.000 0.483 42 A N 1.743 124.494 122.820 -0.115 0.000 2.488 42 A HA 0.859 5.177 4.320 -0.003 0.000 0.298 42 A C -0.648 176.616 177.584 -0.534 0.000 1.044 42 A CA -0.903 50.941 52.037 -0.322 0.000 0.693 42 A CB 1.267 20.122 19.000 -0.241 0.000 1.272 42 A HN 1.609 nan 8.150 nan 0.000 0.402 43 V N -0.802 118.693 119.914 -0.697 0.000 2.914 43 V HA 1.005 5.124 4.120 -0.003 0.000 0.314 43 V C -0.996 174.571 176.094 -0.879 0.000 1.084 43 V CA -1.042 60.891 62.300 -0.612 0.000 0.963 43 V CB 1.422 33.099 31.823 -0.243 0.000 1.025 43 V HN 0.798 nan 8.190 nan 0.000 0.432 44 F N -0.194 119.764 119.950 0.014 0.000 2.613 44 F HA 0.658 5.184 4.527 -0.001 0.000 0.314 44 F C 0.744 176.553 175.800 0.016 0.000 1.075 44 F CA -0.768 57.242 58.000 0.015 0.000 0.945 44 F CB 2.030 41.039 39.000 0.016 0.000 1.310 44 F HN 0.781 nan 8.300 nan 0.000 0.467 45 T N 0.747 115.428 114.554 0.211 0.000 2.848 45 T HA -0.002 4.346 4.350 -0.003 0.000 0.340 45 T C 0.856 175.629 174.700 0.123 0.000 1.091 45 T CA 0.388 62.566 62.100 0.130 0.000 1.123 45 T CB 0.325 69.260 68.868 0.110 0.000 1.042 45 T HN 0.662 nan 8.240 nan 0.000 0.544 46 R N 1.853 122.403 120.500 0.084 0.000 2.577 46 R HA 0.204 4.542 4.340 -0.003 0.000 0.344 46 R C 0.567 176.900 176.300 0.055 0.000 1.037 46 R CA -0.322 55.817 56.100 0.066 0.000 1.102 46 R CB 0.434 30.766 30.300 0.053 0.000 1.313 46 R HN 0.493 nan 8.270 nan 0.000 0.561 47 S N 1.233 116.974 115.700 0.069 0.000 2.549 47 S HA 0.048 4.517 4.470 -0.003 0.000 0.283 47 S C 1.420 176.065 174.600 0.074 0.000 1.320 47 S CA -0.448 57.803 58.200 0.086 0.000 1.058 47 S CB 0.673 63.939 63.200 0.111 0.000 0.882 47 S HN 0.223 nan 8.310 nan 0.000 0.498 48 R N 3.220 123.765 120.500 0.076 0.000 2.249 48 R HA -0.072 4.266 4.340 -0.003 0.000 0.230 48 R C 0.484 176.709 176.300 -0.124 0.000 1.121 48 R CA 1.186 57.279 56.100 -0.012 0.000 0.997 48 R CB -0.457 29.839 30.300 -0.008 0.000 0.867 48 R HN 0.707 nan 8.270 nan 0.000 0.465 49 F N 0.757 120.705 119.950 -0.002 0.000 2.668 49 F HA 0.311 4.836 4.527 -0.003 0.000 0.297 49 F C 0.997 176.791 175.800 -0.010 0.000 1.124 49 F CA -0.624 57.371 58.000 -0.007 0.000 1.353 49 F CB 0.025 39.021 39.000 -0.006 0.000 0.992 49 F HN -0.115 nan 8.300 nan 0.000 0.524 50 A N 0.628 123.499 122.820 0.084 0.000 2.586 50 A HA 0.370 4.688 4.320 -0.003 0.000 0.231 50 A C 1.037 178.641 177.584 0.033 0.000 1.055 50 A CA 0.595 52.665 52.037 0.055 0.000 0.756 50 A CB -0.323 18.689 19.000 0.020 0.000 0.988 50 A HN 0.403 nan 8.150 nan 0.000 0.509 51 G N 0.980 109.796 108.800 0.026 0.000 2.504 51 G HA2 0.498 4.456 3.960 -0.003 0.000 0.288 51 G HA3 0.498 4.456 3.960 -0.003 0.000 0.288 51 G C -1.124 173.756 174.900 -0.033 0.000 1.182 51 G CA -0.854 44.249 45.100 0.006 0.000 0.894 51 G HN 0.498 nan 8.290 nan 0.000 0.521 52 P HA -0.164 nan 4.420 nan 0.000 0.217 52 P C 1.854 179.117 177.300 -0.062 0.000 1.151 52 P CA 1.645 64.711 63.100 -0.056 0.000 0.849 52 P CB 0.075 31.739 31.700 -0.060 0.000 0.787 53 S N -0.162 115.510 115.700 -0.047 0.000 2.400 53 S HA -0.092 4.376 4.470 -0.003 0.000 0.232 53 S C 2.164 176.693 174.600 -0.118 0.000 1.025 53 S CA 1.251 59.424 58.200 -0.045 0.000 0.993 53 S CB -1.350 61.853 63.200 0.004 0.000 0.808 53 S HN 0.022 nan 8.310 nan 0.000 0.478 54 V N 1.514 121.341 119.914 -0.145 0.000 2.379 54 V HA -0.111 4.007 4.120 -0.003 0.000 0.245 54 V C 2.386 178.229 176.094 -0.418 0.000 1.044 54 V CA 1.139 63.251 62.300 -0.313 0.000 1.036 54 V CB -0.758 30.964 31.823 -0.168 0.000 0.664 54 V HN 0.346 nan 8.190 nan 0.000 0.453 55 V N 0.128 119.907 119.914 -0.225 0.000 2.252 55 V HA -0.306 3.813 4.120 -0.003 0.000 0.249 55 V C 2.277 178.260 176.094 -0.186 0.000 1.056 55 V CA 2.334 64.528 62.300 -0.178 0.000 1.022 55 V CB -0.530 31.229 31.823 -0.107 0.000 0.641 55 V HN 0.458 nan 8.190 nan 0.000 0.445 56 L N -1.310 119.818 121.223 -0.157 0.000 2.179 56 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 56 L C 2.633 179.421 176.870 -0.137 0.000 1.096 56 L CA 1.028 55.801 54.840 -0.111 0.000 0.779 56 L CB -0.748 41.272 42.059 -0.066 0.000 0.922 56 L HN 0.398 nan 8.230 nan 0.000 0.443 57 C N 0.110 119.267 119.300 -0.238 0.000 2.413 57 C HA -0.159 4.299 4.460 -0.003 0.000 0.277 57 C C 2.922 177.757 174.990 -0.258 0.000 1.228 57 C CA 0.678 59.536 59.018 -0.265 0.000 1.731 57 C CB -0.994 26.472 27.740 -0.457 0.000 2.042 57 C HN 0.453 nan 8.230 nan 0.000 0.468 58 R N 0.929 121.148 120.500 -0.469 0.000 2.103 58 R HA -0.178 4.161 4.340 -0.003 0.000 0.242 58 R C 2.100 178.386 176.300 -0.024 0.000 1.142 58 R CA 1.759 57.769 56.100 -0.149 0.000 0.960 58 R CB -0.486 29.732 30.300 -0.137 0.000 0.858 58 R HN 0.716 nan 8.270 nan 0.000 0.439 59 E N 0.605 120.773 120.200 -0.053 0.000 2.058 59 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 59 E C 2.143 178.749 176.600 0.009 0.000 0.997 59 E CA 1.240 57.631 56.400 -0.016 0.000 0.801 59 E CB -0.241 29.443 29.700 -0.027 0.000 0.746 59 E HN 0.376 nan 8.360 nan 0.000 0.450 60 A N 1.725 124.551 122.820 0.009 0.000 1.851 60 A HA -0.195 4.124 4.320 -0.003 0.000 0.216 60 A C 2.626 180.249 177.584 0.066 0.000 1.195 60 A CA 2.302 54.361 52.037 0.036 0.000 0.622 60 A CB -1.050 17.974 19.000 0.041 0.000 0.831 60 A HN 0.242 nan 8.150 nan 0.000 0.444 61 V N -2.742 117.236 119.914 0.107 0.000 3.041 61 V HA 0.200 4.318 4.120 -0.003 0.000 0.260 61 V C 2.403 178.553 176.094 0.092 0.000 1.105 61 V CA 1.040 63.413 62.300 0.122 0.000 1.125 61 V CB -1.572 30.364 31.823 0.188 0.000 0.730 61 V HN 0.648 nan 8.190 nan 0.000 0.479 62 A N 2.563 125.430 122.820 0.078 0.000 1.935 62 A HA -0.389 3.929 4.320 -0.003 0.000 0.224 62 A C 1.813 179.424 177.584 0.046 0.000 1.324 62 A CA 2.889 54.960 52.037 0.055 0.000 0.686 62 A CB -1.193 17.829 19.000 0.037 0.000 0.837 62 A HN 0.886 nan 8.150 nan 0.000 0.481 63 D N -2.090 118.335 120.400 0.042 0.000 2.342 63 D HA 0.344 4.982 4.640 -0.003 0.000 0.221 63 D C 1.008 177.331 176.300 0.038 0.000 1.101 63 D CA 0.691 54.712 54.000 0.035 0.000 0.837 63 D CB -0.979 39.838 40.800 0.029 0.000 0.938 63 D HN 1.073 nan 8.370 nan 0.000 0.508 64 G N 0.224 109.051 108.800 0.046 0.000 2.321 64 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.287 64 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.287 64 G C -0.099 174.831 174.900 0.049 0.000 1.018 64 G CA 0.296 45.424 45.100 0.047 0.000 0.855 64 G HN 0.512 nan 8.290 nan 0.000 0.507 65 Q N -0.681 119.150 119.800 0.052 0.000 2.294 65 Q HA 0.763 5.101 4.340 -0.003 0.000 0.264 65 Q C -0.238 175.797 176.000 0.058 0.000 0.992 65 Q CA 0.513 56.346 55.803 0.050 0.000 0.747 65 Q CB 1.780 30.541 28.738 0.040 0.000 1.262 65 Q HN 1.319 nan 8.270 nan 0.000 0.452 66 A N 2.830 125.690 122.820 0.067 0.000 2.604 66 A HA 0.725 5.044 4.320 -0.003 0.000 0.295 66 A C -0.687 176.945 177.584 0.079 0.000 1.067 66 A CA -0.616 51.464 52.037 0.072 0.000 0.683 66 A CB 1.449 20.500 19.000 0.085 0.000 1.281 66 A HN 0.703 nan 8.150 nan 0.000 0.407 67 R N 0.206 120.749 120.500 0.072 0.000 2.476 67 R HA 0.456 4.794 4.340 -0.003 0.000 0.276 67 R C 0.624 176.977 176.300 0.089 0.000 0.941 67 R CA 0.581 56.724 56.100 0.072 0.000 1.088 67 R CB 1.326 31.662 30.300 0.059 0.000 1.216 67 R HN 1.307 nan 8.270 nan 0.000 0.533 68 G N -0.252 108.601 108.800 0.088 0.000 2.317 68 G HA2 0.270 4.228 3.960 -0.003 0.000 0.293 68 G HA3 0.270 4.228 3.960 -0.003 0.000 0.293 68 G C -2.096 172.830 174.900 0.044 0.000 1.287 68 G CA -0.289 44.862 45.100 0.087 0.000 0.850 68 G HN -0.010 nan 8.290 nan 0.000 0.515 69 V N -1.055 118.867 119.914 0.012 0.000 3.012 69 V HA 0.809 4.927 4.120 -0.003 0.000 0.307 69 V C -1.176 174.865 176.094 -0.088 0.000 1.166 69 V CA -0.666 61.628 62.300 -0.010 0.000 0.974 69 V CB 1.771 33.612 31.823 0.030 0.000 1.040 69 V HN 1.578 nan 8.190 nan 0.000 0.428 70 V N 6.732 126.582 119.914 -0.107 0.000 2.394 70 V HA 0.745 4.863 4.120 -0.003 0.000 0.282 70 V C -0.696 175.300 176.094 -0.164 0.000 1.031 70 V CA 0.008 62.173 62.300 -0.226 0.000 0.881 70 V CB 1.755 33.448 31.823 -0.217 0.000 0.982 70 V HN 0.851 nan 8.190 nan 0.000 0.451 71 V N 7.684 127.454 119.914 -0.241 0.000 2.487 71 V HA 0.552 4.670 4.120 -0.003 0.000 0.298 71 V C -0.568 175.444 176.094 -0.137 0.000 1.028 71 V CA -0.691 61.539 62.300 -0.118 0.000 0.860 71 V CB 1.505 33.282 31.823 -0.075 0.000 0.991 71 V HN 0.697 nan 8.190 nan 0.000 0.427 72 L N 3.927 125.139 121.223 -0.017 0.000 2.329 72 L HA 0.917 5.256 4.340 -0.003 0.000 0.279 72 L C 0.262 177.163 176.870 0.052 0.000 1.014 72 L CA -0.223 54.629 54.840 0.020 0.000 0.814 72 L CB 1.884 43.959 42.059 0.025 0.000 1.257 72 L HN 0.820 nan 8.230 nan 0.000 0.424 73 A N 2.115 124.958 122.820 0.038 0.000 2.365 73 A HA 0.857 5.175 4.320 -0.003 0.000 0.318 73 A C 0.368 177.979 177.584 0.045 0.000 1.091 73 A CA -0.444 51.617 52.037 0.040 0.000 0.763 73 A CB 1.165 20.177 19.000 0.021 0.000 1.248 73 A HN 0.711 nan 8.150 nan 0.000 0.442 74 R N -0.838 119.693 120.500 0.051 0.000 3.728 74 R HA -0.146 4.193 4.340 -0.003 0.000 0.478 74 R C -0.396 175.950 176.300 0.076 0.000 0.932 74 R CA 1.606 57.737 56.100 0.051 0.000 1.317 74 R CB -1.811 28.511 30.300 0.038 0.000 1.987 74 R HN 0.791 nan 8.270 nan 0.000 0.509 75 N N -0.947 117.825 118.700 0.119 0.000 2.454 75 N HA 0.603 5.341 4.740 -0.003 0.000 0.291 75 N C 0.189 175.814 175.510 0.192 0.000 1.079 75 N CA 0.290 53.440 53.050 0.167 0.000 0.893 75 N CB 1.794 40.436 38.487 0.258 0.000 1.512 75 N HN 0.072 nan 8.380 nan 0.000 0.497 76 A N 3.148 126.031 122.820 0.105 0.000 2.021 76 A HA 0.072 4.391 4.320 -0.003 0.000 0.216 76 A C 0.744 178.352 177.584 0.040 0.000 1.163 76 A CA 0.769 52.851 52.037 0.075 0.000 0.676 76 A CB -0.549 18.476 19.000 0.040 0.000 0.818 76 A HN 0.847 nan 8.150 nan 0.000 0.453 77 N N -1.317 117.366 118.700 -0.029 0.000 2.726 77 N HA -0.133 4.605 4.740 -0.003 0.000 0.253 77 N C -1.074 174.366 175.510 -0.117 0.000 1.059 77 N CA 0.884 53.807 53.050 -0.210 0.000 0.701 77 N CB -1.466 36.750 38.487 -0.453 0.000 0.899 77 N HN 0.262 nan 8.380 nan 0.000 0.548 78 V N 0.248 120.130 119.914 -0.054 0.000 2.789 78 V HA 0.836 4.955 4.120 -0.003 0.000 0.311 78 V C 0.971 177.084 176.094 0.031 0.000 1.073 78 V CA -0.597 61.705 62.300 0.003 0.000 0.921 78 V CB 1.496 33.343 31.823 0.041 0.000 1.009 78 V HN 0.775 nan 8.190 nan 0.000 0.426 79 A N 2.727 125.602 122.820 0.091 0.000 2.687 79 A HA -0.174 4.145 4.320 -0.003 0.000 0.299 79 A C 1.012 178.623 177.584 0.044 0.000 1.497 79 A CA 1.275 53.388 52.037 0.125 0.000 0.751 79 A CB -1.876 17.239 19.000 0.192 0.000 1.048 79 A HN 1.672 nan 8.150 nan 0.000 0.464 80 T N -2.310 112.242 114.554 -0.003 0.000 3.145 80 T HA 0.513 4.861 4.350 -0.003 0.000 0.255 80 T C 1.893 176.576 174.700 -0.029 0.000 1.039 80 T CA 1.002 63.081 62.100 -0.035 0.000 0.928 80 T CB -0.070 68.741 68.868 -0.095 0.000 1.029 80 T HN 2.519 nan 8.240 nan 0.000 0.554 81 G N 1.954 110.747 108.800 -0.011 0.000 2.641 81 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.254 81 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.254 81 G C 0.428 175.311 174.900 -0.028 0.000 1.315 81 G CA -0.065 45.026 45.100 -0.015 0.000 0.907 81 G HN 0.593 nan 8.290 nan 0.000 0.572 82 L N 0.307 121.516 121.223 -0.024 0.000 2.131 82 L HA 0.068 4.406 4.340 -0.003 0.000 0.210 82 L C 2.526 179.380 176.870 -0.026 0.000 1.092 82 L CA 3.058 57.883 54.840 -0.025 0.000 0.759 82 L CB -0.518 41.530 42.059 -0.018 0.000 0.903 82 L HN 0.806 nan 8.230 nan 0.000 0.435 83 E N -0.816 119.368 120.200 -0.026 0.000 2.077 83 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 83 E C 2.065 178.637 176.600 -0.046 0.000 0.989 83 E CA 1.070 57.455 56.400 -0.025 0.000 0.800 83 E CB -0.379 29.308 29.700 -0.020 0.000 0.746 83 E HN 0.640 nan 8.360 nan 0.000 0.452 84 G N 0.730 109.486 108.800 -0.073 0.000 2.402 84 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.216 84 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.216 84 G C 1.282 176.119 174.900 -0.106 0.000 1.162 84 G CA 0.733 45.751 45.100 -0.136 0.000 0.777 84 G HN 0.290 nan 8.290 nan 0.000 0.539 85 E N 0.554 120.714 120.200 -0.066 0.000 2.023 85 E HA -0.174 4.174 4.350 -0.003 0.000 0.196 85 E C 2.402 178.984 176.600 -0.029 0.000 1.003 85 E CA 1.340 57.712 56.400 -0.047 0.000 0.809 85 E CB -0.196 29.481 29.700 -0.038 0.000 0.755 85 E HN 0.535 nan 8.360 nan 0.000 0.449 86 E N 0.599 120.787 120.200 -0.020 0.000 2.070 86 E HA -0.202 4.147 4.350 -0.003 0.000 0.197 86 E C 2.022 178.631 176.600 0.014 0.000 1.004 86 E CA 1.121 57.519 56.400 -0.003 0.000 0.805 86 E CB -0.030 29.670 29.700 -0.000 0.000 0.744 86 E HN 0.134 nan 8.360 nan 0.000 0.451 87 N N 0.458 119.164 118.700 0.010 0.000 2.025 87 N HA -0.187 4.551 4.740 -0.003 0.000 0.194 87 N C 1.652 177.231 175.510 0.115 0.000 1.044 87 N CA 1.416 54.505 53.050 0.065 0.000 0.851 87 N CB -0.716 37.785 38.487 0.024 0.000 1.036 87 N HN 0.188 nan 8.380 nan 0.000 0.422 88 A N 1.690 124.539 122.820 0.048 0.000 1.873 88 A HA -0.266 4.052 4.320 -0.003 0.000 0.219 88 A C 2.180 179.808 177.584 0.073 0.000 1.269 88 A CA 2.180 54.263 52.037 0.076 0.000 0.671 88 A CB -0.981 18.019 19.000 0.000 0.000 0.842 88 A HN 0.341 nan 8.150 nan 0.000 0.460 89 R N -0.837 119.683 120.500 0.033 0.000 2.133 89 R HA -0.223 4.115 4.340 -0.003 0.000 0.247 89 R C 2.360 178.682 176.300 0.037 0.000 1.151 89 R CA 1.819 57.934 56.100 0.025 0.000 0.971 89 R CB -0.287 30.019 30.300 0.011 0.000 0.866 89 R HN 0.875 nan 8.270 nan 0.000 0.447 90 E N 0.167 120.398 120.200 0.052 0.000 2.122 90 E HA -0.085 4.263 4.350 -0.003 0.000 0.190 90 E C 1.775 178.411 176.600 0.060 0.000 0.977 90 E CA 0.694 57.122 56.400 0.047 0.000 0.820 90 E CB 0.296 30.023 29.700 0.045 0.000 0.770 90 E HN 0.104 nan 8.360 nan 0.000 0.462 91 V N 2.008 121.982 119.914 0.100 0.000 2.548 91 V HA -0.148 3.970 4.120 -0.003 0.000 0.249 91 V C 2.663 178.816 176.094 0.098 0.000 1.055 91 V CA 1.570 63.938 62.300 0.114 0.000 1.065 91 V CB -0.544 31.382 31.823 0.170 0.000 0.681 91 V HN 0.253 nan 8.190 nan 0.000 0.462 92 R N 0.877 121.423 120.500 0.078 0.000 2.073 92 R HA -0.120 4.218 4.340 -0.003 0.000 0.229 92 R C 2.302 178.617 176.300 0.025 0.000 1.120 92 R CA 1.993 58.120 56.100 0.045 0.000 0.967 92 R CB -0.455 29.865 30.300 0.034 0.000 0.862 92 R HN 0.571 nan 8.270 nan 0.000 0.436 93 E N 0.840 121.054 120.200 0.023 0.000 2.049 93 E HA -0.181 4.167 4.350 -0.003 0.000 0.198 93 E C 2.057 178.660 176.600 0.004 0.000 1.007 93 E CA 1.901 58.308 56.400 0.011 0.000 0.809 93 E CB -1.076 28.631 29.700 0.011 0.000 0.749 93 E HN 0.610 nan 8.360 nan 0.000 0.450 94 A N 0.270 123.096 122.820 0.011 0.000 1.873 94 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 94 A C 2.762 180.338 177.584 -0.013 0.000 1.193 94 A CA 2.549 54.586 52.037 -0.001 0.000 0.629 94 A CB -0.772 18.231 19.000 0.006 0.000 0.826 94 A HN 0.632 nan 8.150 nan 0.000 0.447 95 V N -0.283 119.636 119.914 0.007 0.000 2.427 95 V HA -0.170 3.949 4.120 -0.003 0.000 0.248 95 V C 2.991 179.036 176.094 -0.082 0.000 1.051 95 V CA 1.656 63.940 62.300 -0.026 0.000 1.048 95 V CB -1.479 30.351 31.823 0.011 0.000 0.666 95 V HN 0.637 nan 8.190 nan 0.000 0.456 96 A N 0.767 123.557 122.820 -0.050 0.000 1.873 96 A HA -0.296 4.023 4.320 -0.003 0.000 0.218 96 A C 2.569 180.125 177.584 -0.047 0.000 1.193 96 A CA 3.242 55.251 52.037 -0.047 0.000 0.629 96 A CB -0.842 18.148 19.000 -0.016 0.000 0.826 96 A HN 0.516 nan 8.150 nan 0.000 0.447 97 R N -0.923 119.557 120.500 -0.033 0.000 2.075 97 R HA 0.195 4.533 4.340 -0.003 0.000 0.232 97 R C 2.592 178.868 176.300 -0.040 0.000 1.126 97 R CA 2.167 58.253 56.100 -0.024 0.000 0.963 97 R CB -1.776 28.516 30.300 -0.014 0.000 0.858 97 R HN 1.051 nan 8.270 nan 0.000 0.435 98 A N 0.812 123.590 122.820 -0.069 0.000 1.978 98 A HA 0.043 4.361 4.320 -0.003 0.000 0.220 98 A C 2.171 179.673 177.584 -0.136 0.000 1.170 98 A CA 1.522 53.502 52.037 -0.096 0.000 0.636 98 A CB -0.185 18.742 19.000 -0.122 0.000 0.810 98 A HN 0.467 nan 8.150 nan 0.000 0.448 99 L N -1.623 119.478 121.223 -0.203 0.000 2.640 99 L HA 0.278 4.616 4.340 -0.003 0.000 0.230 99 L C 1.392 178.286 176.870 0.041 0.000 1.123 99 L CA 0.328 54.967 54.840 -0.336 0.000 0.900 99 L CB -0.333 41.238 42.059 -0.814 0.000 1.146 99 L HN 0.520 nan 8.230 nan 0.000 0.484 100 G N 1.657 110.487 108.800 0.049 0.000 2.246 100 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.273 100 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.273 100 G C -0.022 174.945 174.900 0.111 0.000 1.055 100 G CA 0.165 45.327 45.100 0.103 0.000 0.851 100 G HN 0.274 nan 8.290 nan 0.000 0.500 101 L N -0.351 120.908 121.223 0.060 0.000 2.352 101 L HA 0.588 4.926 4.340 -0.003 0.000 0.269 101 L C -1.751 175.138 176.870 0.031 0.000 1.034 101 L CA -2.618 52.256 54.840 0.058 0.000 0.806 101 L CB 1.131 43.215 42.059 0.042 0.000 1.244 101 L HN -0.112 nan 8.230 nan 0.000 0.447 102 P HA 0.044 nan 4.420 nan 0.000 0.271 102 P C 0.311 177.621 177.300 0.017 0.000 1.220 102 P CA -0.126 62.988 63.100 0.023 0.000 0.768 102 P CB 0.820 32.535 31.700 0.026 0.000 0.848 103 E N 2.986 123.193 120.200 0.011 0.000 2.070 103 E HA -0.211 4.138 4.350 -0.003 0.000 0.197 103 E C 1.988 178.595 176.600 0.011 0.000 1.004 103 E CA 1.747 58.152 56.400 0.008 0.000 0.805 103 E CB -0.743 28.961 29.700 0.006 0.000 0.744 103 E HN 0.688 nan 8.360 nan 0.000 0.451 104 G N 0.129 108.937 108.800 0.014 0.000 2.564 104 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.216 104 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.216 104 G C 0.753 175.668 174.900 0.026 0.000 1.124 104 G CA 0.711 45.821 45.100 0.017 0.000 0.764 104 G HN 0.376 nan 8.290 nan 0.000 0.550 105 E N -1.117 119.099 120.200 0.027 0.000 2.569 105 E HA 0.254 4.602 4.350 -0.003 0.000 0.205 105 E C -0.318 176.302 176.600 0.033 0.000 1.006 105 E CA -0.397 56.025 56.400 0.036 0.000 0.985 105 E CB 0.539 30.262 29.700 0.039 0.000 1.060 105 E HN 0.256 nan 8.360 nan 0.000 0.460 106 M N 2.169 121.782 119.600 0.022 0.000 2.078 106 M HA 0.277 4.755 4.480 -0.003 0.000 0.320 106 M C -1.276 175.036 176.300 0.020 0.000 0.969 106 M CA -0.587 54.720 55.300 0.012 0.000 0.929 106 M CB 0.715 33.311 32.600 -0.008 0.000 1.504 106 M HN -0.083 nan 8.290 nan 0.000 0.419 107 L N 4.687 125.931 121.223 0.035 0.000 2.468 107 L HA 0.567 4.905 4.340 -0.003 0.000 0.254 107 L C -0.323 176.562 176.870 0.025 0.000 1.171 107 L CA -0.796 54.070 54.840 0.043 0.000 0.809 107 L CB 1.204 43.319 42.059 0.093 0.000 1.155 107 L HN 0.781 nan 8.230 nan 0.000 0.473 108 I N 0.741 121.327 120.570 0.026 0.000 2.571 108 I HA 0.616 4.785 4.170 -0.003 0.000 0.289 108 I C -0.871 175.272 176.117 0.044 0.000 1.115 108 I CA -0.153 61.165 61.300 0.030 0.000 1.045 108 I CB 1.661 39.688 38.000 0.044 0.000 1.238 108 I HN 0.660 nan 8.210 nan 0.000 0.424 109 A N 4.688 127.538 122.820 0.050 0.000 2.384 109 A HA 0.901 5.219 4.320 -0.003 0.000 0.312 109 A C -0.949 176.682 177.584 0.079 0.000 1.113 109 A CA -0.529 51.548 52.037 0.068 0.000 0.779 109 A CB 1.846 20.889 19.000 0.073 0.000 1.307 109 A HN 0.688 nan 8.150 nan 0.000 0.436 110 S N -0.036 115.719 115.700 0.092 0.000 2.592 110 S HA 0.638 5.107 4.470 -0.003 0.000 0.275 110 S C -1.006 173.653 174.600 0.097 0.000 1.169 110 S CA 0.148 58.424 58.200 0.127 0.000 0.958 110 S CB 1.479 64.796 63.200 0.196 0.000 1.095 110 S HN 1.584 nan 8.310 nan 0.000 0.471 111 T N 2.886 117.494 114.554 0.089 0.000 2.912 111 T HA 0.864 5.212 4.350 -0.003 0.000 0.299 111 T C 0.071 174.810 174.700 0.066 0.000 1.052 111 T CA 0.738 62.878 62.100 0.066 0.000 0.996 111 T CB 0.927 69.825 68.868 0.050 0.000 1.070 111 T HN 1.999 nan 8.240 nan 0.000 0.465 112 G N 1.725 110.556 108.800 0.052 0.000 2.325 112 G HA2 0.227 4.185 3.960 -0.003 0.000 0.285 112 G HA3 0.227 4.185 3.960 -0.003 0.000 0.285 112 G C -0.950 173.974 174.900 0.039 0.000 1.303 112 G CA -0.305 44.825 45.100 0.049 0.000 0.970 112 G HN 1.143 nan 8.290 nan 0.000 0.490 113 V N 1.023 120.958 119.914 0.035 0.000 2.720 113 V HA 0.169 4.287 4.120 -0.003 0.000 0.307 113 V C 1.350 177.453 176.094 0.014 0.000 1.071 113 V CA 0.348 62.660 62.300 0.020 0.000 1.199 113 V CB 0.232 32.068 31.823 0.022 0.000 0.900 113 V HN 0.576 nan 8.190 nan 0.000 0.494 114 I N 3.413 123.980 120.570 -0.005 0.000 2.532 114 I HA 0.504 4.672 4.170 -0.003 0.000 0.292 114 I C 1.397 177.502 176.117 -0.021 0.000 1.014 114 I CA 0.812 62.101 61.300 -0.018 0.000 1.340 114 I CB 0.994 38.967 38.000 -0.044 0.000 1.422 114 I HN 0.942 nan 8.210 nan 0.000 0.528 115 G N 3.139 111.927 108.800 -0.019 0.000 2.176 115 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.253 115 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.253 115 G C 0.326 175.219 174.900 -0.011 0.000 0.979 115 G CA 0.195 45.285 45.100 -0.016 0.000 0.641 115 G HN 0.924 nan 8.290 nan 0.000 0.530 116 R N 0.527 121.022 120.500 -0.008 0.000 2.393 116 R HA 0.777 5.116 4.340 -0.003 0.000 0.310 116 R C 0.408 176.705 176.300 -0.006 0.000 0.968 116 R CA -0.478 55.625 56.100 0.004 0.000 0.867 116 R CB 0.517 30.832 30.300 0.024 0.000 1.124 116 R HN 0.390 nan 8.270 nan 0.000 0.450 117 Q N 1.071 120.869 119.800 -0.003 0.000 2.492 117 Q HA 0.158 4.496 4.340 -0.003 0.000 0.238 117 Q C -0.330 175.716 176.000 0.078 0.000 1.045 117 Q CA 0.055 55.847 55.803 -0.017 0.000 0.934 117 Q CB 0.195 28.933 28.738 -0.001 0.000 1.276 117 Q HN 0.639 nan 8.270 nan 0.000 0.521 118 Y N 1.381 121.688 120.300 0.013 0.000 2.335 118 Y HA 0.071 4.619 4.550 -0.003 0.000 0.348 118 Y C -1.376 174.526 175.900 0.005 0.000 1.280 118 Y CA -1.877 56.230 58.100 0.012 0.000 1.504 118 Y CB -0.524 37.945 38.460 0.015 0.000 1.366 118 Y HN 0.390 nan 8.280 nan 0.000 0.621 119 P HA 0.088 nan 4.420 nan 0.000 0.241 119 P C 0.308 177.628 177.300 0.033 0.000 1.780 119 P CA -0.060 63.080 63.100 0.066 0.000 1.111 119 P CB 0.357 32.069 31.700 0.020 0.000 1.852 120 M N 1.844 121.485 119.600 0.067 0.000 2.117 120 M HA -0.140 4.338 4.480 -0.003 0.000 0.262 120 M C 2.322 178.622 176.300 -0.001 0.000 1.065 120 M CA 2.208 57.537 55.300 0.048 0.000 1.114 120 M CB -1.823 30.820 32.600 0.071 0.000 1.361 120 M HN 0.361 nan 8.290 nan 0.000 0.408 121 E N 0.167 120.367 120.200 0.000 0.000 2.058 121 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 121 E C 2.149 178.732 176.600 -0.029 0.000 0.997 121 E CA 2.103 58.495 56.400 -0.012 0.000 0.801 121 E CB -1.158 28.538 29.700 -0.006 0.000 0.746 121 E HN 0.605 nan 8.360 nan 0.000 0.450 122 S N -0.132 115.547 115.700 -0.035 0.000 2.402 122 S HA -0.060 4.408 4.470 -0.003 0.000 0.229 122 S C 2.183 176.731 174.600 -0.086 0.000 1.021 122 S CA 1.190 59.360 58.200 -0.050 0.000 0.974 122 S CB -0.545 62.623 63.200 -0.053 0.000 0.800 122 S HN 0.551 nan 8.310 nan 0.000 0.484 123 I N 0.602 121.098 120.570 -0.123 0.000 2.286 123 I HA -0.079 4.089 4.170 -0.003 0.000 0.245 123 I C 2.982 179.005 176.117 -0.157 0.000 1.104 123 I CA 1.024 62.198 61.300 -0.210 0.000 1.397 123 I CB -0.427 37.424 38.000 -0.248 0.000 1.072 123 I HN 0.218 nan 8.210 nan 0.000 0.417 124 R N 1.107 121.553 120.500 -0.089 0.000 2.080 124 R HA -0.181 4.158 4.340 -0.003 0.000 0.236 124 R C 2.740 178.999 176.300 -0.070 0.000 1.137 124 R CA 2.186 58.247 56.100 -0.066 0.000 0.943 124 R CB -0.807 29.470 30.300 -0.037 0.000 0.846 124 R HN 0.475 nan 8.270 nan 0.000 0.431 125 E N 0.332 120.499 120.200 -0.055 0.000 2.097 125 E HA -0.292 4.056 4.350 -0.003 0.000 0.196 125 E C 1.706 178.263 176.600 -0.073 0.000 1.000 125 E CA 2.040 58.409 56.400 -0.052 0.000 0.804 125 E CB -0.944 28.736 29.700 -0.033 0.000 0.740 125 E HN 0.713 nan 8.360 nan 0.000 0.454 126 H N -0.434 118.537 119.070 -0.164 0.000 2.395 126 H HA 0.192 4.747 4.556 -0.003 0.000 0.299 126 H C 2.146 177.350 175.328 -0.206 0.000 1.070 126 H CA 1.230 57.164 56.048 -0.189 0.000 1.356 126 H CB -0.109 29.481 29.762 -0.287 0.000 1.401 126 H HN 0.310 nan 8.280 nan 0.000 0.524 127 L N 0.278 121.403 121.223 -0.164 0.000 2.191 127 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 127 L C 2.728 179.501 176.870 -0.161 0.000 1.103 127 L CA 1.527 56.271 54.840 -0.160 0.000 0.769 127 L CB -0.535 41.459 42.059 -0.109 0.000 0.908 127 L HN 0.465 nan 8.230 nan 0.000 0.438 128 K N -0.176 120.135 120.400 -0.148 0.000 2.439 128 K HA -0.068 4.250 4.320 -0.003 0.000 0.197 128 K C 1.760 178.279 176.600 -0.135 0.000 1.041 128 K CA 1.394 57.614 56.287 -0.110 0.000 0.970 128 K CB -1.024 31.428 32.500 -0.080 0.000 0.773 128 K HN 0.554 nan 8.250 nan 0.000 0.479 129 T N -2.389 112.033 114.554 -0.220 0.000 3.044 129 T HA 0.334 4.683 4.350 -0.003 0.000 0.260 129 T C 0.482 175.059 174.700 -0.205 0.000 1.019 129 T CA -0.123 61.853 62.100 -0.206 0.000 0.921 129 T CB -0.439 68.286 68.868 -0.239 0.000 1.053 129 T HN 0.276 nan 8.240 nan 0.000 0.533 130 L N 2.115 123.200 121.223 -0.229 0.000 2.380 130 L HA 0.706 5.044 4.340 -0.003 0.000 0.273 130 L C -0.193 176.604 176.870 -0.122 0.000 1.138 130 L CA 0.376 55.112 54.840 -0.174 0.000 0.832 130 L CB 0.070 42.002 42.059 -0.213 0.000 1.124 130 L HN 0.381 nan 8.230 nan 0.000 0.454 131 E N 3.428 123.587 120.200 -0.069 0.000 2.352 131 E HA 0.317 4.666 4.350 -0.003 0.000 0.280 131 E C -1.532 175.083 176.600 0.024 0.000 0.930 131 E CA -0.698 55.693 56.400 -0.016 0.000 0.765 131 E CB 0.326 30.053 29.700 0.045 0.000 1.219 131 E HN 0.700 nan 8.360 nan 0.000 0.434 132 W N 2.171 123.485 121.300 0.024 0.000 2.493 132 W HA 0.301 4.959 4.660 -0.003 0.000 0.337 132 W C -1.805 174.744 176.519 0.051 0.000 1.234 132 W CA 0.221 57.584 57.345 0.029 0.000 1.286 132 W CB -0.134 29.333 29.460 0.012 0.000 1.188 132 W HN 0.462 nan 8.180 nan 0.000 0.564 133 P HA 0.096 nan 4.420 nan 0.000 0.267 133 P C -0.428 176.994 177.300 0.203 0.000 1.200 133 P CA -0.127 63.112 63.100 0.232 0.000 0.772 133 P CB 0.518 32.329 31.700 0.186 0.000 0.855 134 A N 3.074 125.974 122.820 0.132 0.000 2.524 134 A HA 0.469 4.787 4.320 -0.003 0.000 0.250 134 A C 1.018 178.649 177.584 0.079 0.000 1.078 134 A CA 0.716 52.806 52.037 0.087 0.000 0.761 134 A CB -1.305 17.732 19.000 0.063 0.000 1.012 134 A HN 0.879 nan 8.150 nan 0.000 0.500 135 G N 2.373 111.208 108.800 0.059 0.000 2.916 135 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.533 135 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.533 135 G C -0.350 174.598 174.900 0.079 0.000 1.516 135 G CA 0.192 45.325 45.100 0.056 0.000 0.944 135 G HN 1.015 nan 8.290 nan 0.000 0.555 136 E N -0.145 120.106 120.200 0.084 0.000 2.267 136 E HA 0.624 4.972 4.350 -0.003 0.000 0.258 136 E C 0.941 177.617 176.600 0.128 0.000 1.074 136 E CA -0.027 56.445 56.400 0.120 0.000 0.915 136 E CB 1.061 30.843 29.700 0.137 0.000 1.186 136 E HN 2.108 nan 8.360 nan 0.000 0.439 137 G N -0.688 108.220 108.800 0.181 0.000 2.752 137 G HA2 0.027 3.985 3.960 -0.003 0.000 0.234 137 G HA3 0.027 3.985 3.960 -0.003 0.000 0.234 137 G C 0.546 175.473 174.900 0.045 0.000 1.367 137 G CA -0.049 45.174 45.100 0.204 0.000 0.879 137 G HN 1.296 nan 8.290 nan 0.000 0.563 138 G N -3.048 105.803 108.800 0.085 0.000 2.157 138 G HA2 0.100 4.058 3.960 -0.003 0.000 0.118 138 G HA3 0.100 4.058 3.960 -0.003 0.000 0.118 138 G C 0.691 175.568 174.900 -0.039 0.000 1.032 138 G CA 0.593 45.688 45.100 -0.007 0.000 0.697 138 G HN 1.242 nan 8.290 nan 0.000 0.495 139 F N 0.804 120.763 119.950 0.015 0.000 2.234 139 F HA 0.111 4.637 4.527 -0.002 0.000 0.296 139 F C 2.861 178.657 175.800 -0.006 0.000 1.089 139 F CA 2.150 60.149 58.000 -0.001 0.000 1.343 139 F CB -0.473 38.517 39.000 -0.017 0.000 1.040 139 F HN 0.307 nan 8.300 nan 0.000 0.498 140 D N 1.440 121.953 120.400 0.189 0.000 2.355 140 D HA -0.314 4.324 4.640 -0.003 0.000 0.192 140 D C 1.989 178.325 176.300 0.059 0.000 1.014 140 D CA 2.635 56.692 54.000 0.094 0.000 0.862 140 D CB -1.156 39.685 40.800 0.069 0.000 0.986 140 D HN 0.491 nan 8.370 nan 0.000 0.456 141 R N 0.064 120.584 120.500 0.033 0.000 2.193 141 R HA 0.451 4.790 4.340 -0.003 0.000 0.213 141 R C 2.785 179.078 176.300 -0.013 0.000 1.055 141 R CA 1.020 57.121 56.100 0.003 0.000 0.995 141 R CB -0.159 30.132 30.300 -0.014 0.000 0.893 141 R HN 0.443 nan 8.270 nan 0.000 0.459 142 A N 2.310 125.118 122.820 -0.020 0.000 1.877 142 A HA -0.085 4.234 4.320 -0.003 0.000 0.216 142 A C 2.552 180.142 177.584 0.009 0.000 1.186 142 A CA 1.719 53.739 52.037 -0.029 0.000 0.620 142 A CB -0.787 18.179 19.000 -0.057 0.000 0.822 142 A HN 0.430 nan 8.150 nan 0.000 0.443 143 A N 0.231 123.077 122.820 0.043 0.000 1.902 143 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 143 A C 2.198 179.794 177.584 0.021 0.000 1.181 143 A CA 1.649 53.711 52.037 0.041 0.000 0.623 143 A CB -0.493 18.541 19.000 0.057 0.000 0.818 143 A HN 0.629 nan 8.150 nan 0.000 0.443 144 R N -0.289 120.220 120.500 0.016 0.000 2.115 144 R HA 0.094 4.433 4.340 -0.003 0.000 0.230 144 R C 2.236 178.536 176.300 0.001 0.000 1.111 144 R CA 1.087 57.192 56.100 0.008 0.000 0.976 144 R CB -0.424 29.880 30.300 0.006 0.000 0.870 144 R HN 0.448 nan 8.270 nan 0.000 0.445 145 A N 2.241 125.056 122.820 -0.007 0.000 1.970 145 A HA -0.006 4.313 4.320 -0.003 0.000 0.216 145 A C 2.230 179.807 177.584 -0.012 0.000 1.170 145 A CA 0.758 52.786 52.037 -0.015 0.000 0.645 145 A CB -0.447 18.535 19.000 -0.031 0.000 0.816 145 A HN 0.431 nan 8.150 nan 0.000 0.447 146 I N -3.012 117.552 120.570 -0.009 0.000 2.830 146 I HA 0.026 4.194 4.170 -0.003 0.000 0.263 146 I C 0.759 176.881 176.117 0.008 0.000 1.230 146 I CA 0.147 61.447 61.300 -0.001 0.000 1.480 146 I CB -0.490 37.512 38.000 0.004 0.000 1.095 146 I HN 0.145 nan 8.210 nan 0.000 0.455 147 M N 2.388 121.993 119.600 0.009 0.000 2.252 147 M HA 0.023 4.501 4.480 -0.003 0.000 0.329 147 M C 1.258 177.565 176.300 0.013 0.000 1.101 147 M CA 1.155 56.462 55.300 0.011 0.000 1.117 147 M CB 0.646 33.251 32.600 0.009 0.000 1.563 147 M HN 0.438 nan 8.290 nan 0.000 0.445 148 T N -3.393 111.170 114.554 0.014 0.000 3.426 148 T HA 0.051 4.400 4.350 -0.003 0.000 0.195 148 T C 1.321 176.028 174.700 0.012 0.000 0.963 148 T CA 0.408 62.517 62.100 0.015 0.000 1.154 148 T CB -0.392 68.488 68.868 0.019 0.000 1.377 148 T HN 0.702 nan 8.240 nan 0.000 0.342 149 T N 0.775 115.336 114.554 0.011 0.000 3.169 149 T HA 0.228 4.576 4.350 -0.003 0.000 0.250 149 T C -0.254 174.450 174.700 0.007 0.000 1.111 149 T CA -0.278 61.827 62.100 0.008 0.000 1.010 149 T CB -1.040 67.833 68.868 0.007 0.000 0.984 149 T HN 0.365 nan 8.240 nan 0.000 0.537 150 D N 2.325 122.729 120.400 0.008 0.000 2.378 150 D HA 0.234 4.873 4.640 -0.003 0.000 0.238 150 D C 1.516 177.820 176.300 0.006 0.000 1.180 150 D CA 0.587 54.591 54.000 0.007 0.000 0.895 150 D CB 0.922 41.727 40.800 0.008 0.000 1.192 150 D HN 0.370 nan 8.370 nan 0.000 0.438 151 T N -3.331 111.226 114.554 0.005 0.000 2.990 151 T HA 0.324 4.672 4.350 -0.003 0.000 0.250 151 T C 0.841 175.543 174.700 0.004 0.000 1.041 151 T CA 0.036 62.139 62.100 0.004 0.000 1.010 151 T CB 0.069 68.939 68.868 0.003 0.000 1.003 151 T HN 0.501 nan 8.240 nan 0.000 0.499 152 R N 1.875 122.378 120.500 0.004 0.000 2.621 152 R HA 0.813 5.152 4.340 -0.003 0.000 0.284 152 R C -3.437 172.866 176.300 0.006 0.000 0.998 152 R CA -2.121 53.982 56.100 0.004 0.000 0.895 152 R CB 0.178 30.480 30.300 0.003 0.000 1.195 152 R HN 0.331 nan 8.270 nan 0.000 0.450 153 P HA 0.366 nan 4.420 nan 0.000 0.281 153 P C -1.307 175.999 177.300 0.009 0.000 1.249 153 P CA -0.343 62.764 63.100 0.011 0.000 0.810 153 P CB 1.061 32.769 31.700 0.015 0.000 1.008 154 K N 1.555 121.962 120.400 0.011 0.000 2.463 154 K HA 0.534 4.852 4.320 -0.003 0.000 0.255 154 K C -0.528 176.075 176.600 0.006 0.000 0.942 154 K CA -0.548 55.742 56.287 0.004 0.000 0.814 154 K CB 2.433 34.934 32.500 0.002 0.000 1.122 154 K HN 0.491 nan 8.250 nan 0.000 0.425 155 E N 2.379 122.577 120.200 -0.003 0.000 2.352 155 E HA 0.482 4.830 4.350 -0.003 0.000 0.280 155 E C -2.110 174.468 176.600 -0.036 0.000 0.930 155 E CA -0.867 55.526 56.400 -0.012 0.000 0.765 155 E CB 2.522 32.226 29.700 0.006 0.000 1.219 155 E HN 0.285 nan 8.360 nan 0.000 0.434 156 V N 1.576 121.450 119.914 -0.068 0.000 3.147 156 V HA 0.941 5.059 4.120 -0.003 0.000 0.299 156 V C -1.813 174.213 176.094 -0.114 0.000 1.302 156 V CA 0.168 62.425 62.300 -0.073 0.000 1.015 156 V CB 1.944 33.733 31.823 -0.058 0.000 1.086 156 V HN 0.885 nan 8.190 nan 0.000 0.437 157 R N 3.715 124.154 120.500 -0.103 0.000 2.512 157 R HA 0.821 5.159 4.340 -0.003 0.000 0.291 157 R C -1.997 174.248 176.300 -0.092 0.000 1.097 157 R CA 0.090 56.113 56.100 -0.127 0.000 0.940 157 R CB 1.340 31.569 30.300 -0.119 0.000 1.198 157 R HN 1.253 nan 8.270 nan 0.000 0.429 158 V N 1.154 121.012 119.914 -0.095 0.000 2.656 158 V HA 0.900 5.019 4.120 -0.003 0.000 0.307 158 V C 0.768 176.825 176.094 -0.062 0.000 1.051 158 V CA -0.514 61.746 62.300 -0.067 0.000 0.893 158 V CB 1.752 33.538 31.823 -0.062 0.000 0.999 158 V HN 1.235 nan 8.190 nan 0.000 0.426 159 S N 2.005 117.679 115.700 -0.044 0.000 2.586 159 S HA 0.762 5.231 4.470 -0.003 0.000 0.274 159 S C -0.437 174.146 174.600 -0.028 0.000 1.281 159 S CA -0.540 57.640 58.200 -0.034 0.000 1.035 159 S CB 1.244 64.429 63.200 -0.024 0.000 0.962 159 S HN 0.672 nan 8.310 nan 0.000 0.512 160 V N 2.286 122.186 119.914 -0.022 0.000 2.637 160 V HA 0.546 4.664 4.120 -0.003 0.000 0.274 160 V C 0.703 176.791 176.094 -0.010 0.000 1.004 160 V CA 0.443 62.732 62.300 -0.018 0.000 0.894 160 V CB 0.687 32.497 31.823 -0.022 0.000 1.046 160 V HN 1.916 nan 8.190 nan 0.000 0.467 161 G N 3.842 112.637 108.800 -0.008 0.000 2.366 161 G HA2 0.041 3.999 3.960 -0.003 0.000 0.299 161 G HA3 0.041 3.999 3.960 -0.003 0.000 0.299 161 G C 1.310 176.210 174.900 -0.001 0.000 1.020 161 G CA 1.136 46.234 45.100 -0.003 0.000 1.026 161 G HN 2.374 nan 8.290 nan 0.000 0.512 162 G N -2.392 106.407 108.800 -0.002 0.000 2.205 162 G HA2 0.169 4.127 3.960 -0.003 0.000 0.261 162 G HA3 0.169 4.127 3.960 -0.003 0.000 0.261 162 G C 0.736 175.639 174.900 0.006 0.000 0.980 162 G CA 1.303 46.404 45.100 0.002 0.000 0.632 162 G HN 2.335 nan 8.290 nan 0.000 0.533 163 A N -0.914 121.909 122.820 0.004 0.000 2.288 163 A HA 0.923 5.242 4.320 -0.003 0.000 0.328 163 A C 0.066 177.645 177.584 -0.009 0.000 1.123 163 A CA 0.485 52.526 52.037 0.008 0.000 0.861 163 A CB 1.501 20.509 19.000 0.014 0.000 1.272 163 A HN 0.693 nan 8.150 nan 0.000 0.490 164 T N 0.738 115.282 114.554 -0.016 0.000 2.861 164 T HA 0.537 4.885 4.350 -0.003 0.000 0.287 164 T C -1.312 173.334 174.700 -0.091 0.000 1.003 164 T CA -0.208 61.862 62.100 -0.051 0.000 0.977 164 T CB 1.139 69.977 68.868 -0.050 0.000 0.996 164 T HN 0.652 nan 8.240 nan 0.000 0.448 165 L N 4.333 125.483 121.223 -0.120 0.000 2.362 165 L HA 0.869 5.208 4.340 -0.003 0.000 0.275 165 L C -1.352 175.381 176.870 -0.230 0.000 0.998 165 L CA -0.573 54.168 54.840 -0.165 0.000 0.820 165 L CB 1.608 43.599 42.059 -0.113 0.000 1.270 165 L HN 0.454 nan 8.230 nan 0.000 0.415 166 V N 3.806 123.509 119.914 -0.352 0.000 2.735 166 V HA 0.912 5.030 4.120 -0.003 0.000 0.310 166 V C 0.157 176.036 176.094 -0.358 0.000 1.061 166 V CA -0.207 61.824 62.300 -0.448 0.000 0.913 166 V CB 1.884 33.161 31.823 -0.910 0.000 1.005 166 V HN 0.963 nan 8.190 nan 0.000 0.428 167 G N 4.429 113.091 108.800 -0.231 0.000 2.542 167 G HA2 0.790 4.748 3.960 -0.003 0.000 0.311 167 G HA3 0.790 4.748 3.960 -0.003 0.000 0.311 167 G C -1.095 173.760 174.900 -0.076 0.000 1.298 167 G CA -0.552 44.470 45.100 -0.130 0.000 0.973 167 G HN 0.813 nan 8.290 nan 0.000 0.487 168 I N -0.694 119.871 120.570 -0.009 0.000 2.689 168 I HA 0.937 5.105 4.170 -0.003 0.000 0.299 168 I C -0.504 175.624 176.117 0.017 0.000 1.059 168 I CA -1.263 60.053 61.300 0.027 0.000 1.055 168 I CB 2.086 40.143 38.000 0.094 0.000 1.243 168 I HN 0.786 nan 8.210 nan 0.000 0.425 169 A N 4.990 127.818 122.820 0.013 0.000 2.593 169 A HA 0.890 5.208 4.320 -0.003 0.000 0.290 169 A C -1.289 176.302 177.584 0.012 0.000 1.126 169 A CA -0.620 51.422 52.037 0.009 0.000 0.695 169 A CB 2.214 21.213 19.000 -0.002 0.000 1.290 169 A HN 0.918 nan 8.150 nan 0.000 0.414 170 K N 0.050 120.457 120.400 0.012 0.000 2.610 170 K HA 0.591 4.909 4.320 -0.003 0.000 0.278 170 K C -0.952 175.656 176.600 0.013 0.000 0.964 170 K CA 0.326 56.621 56.287 0.013 0.000 0.859 170 K CB 1.502 34.011 32.500 0.016 0.000 1.434 170 K HN 2.636 nan 8.250 nan 0.000 0.410 171 G N 1.082 109.889 108.800 0.012 0.000 2.952 171 G HA2 0.137 4.095 3.960 -0.003 0.000 0.431 171 G HA3 0.137 4.095 3.960 -0.003 0.000 0.431 171 G C -0.508 174.397 174.900 0.009 0.000 1.325 171 G CA -0.206 44.902 45.100 0.013 0.000 1.146 171 G HN 1.180 nan 8.290 nan 0.000 0.581 172 V N -0.086 119.833 119.914 0.008 0.000 2.991 172 V HA 0.850 4.968 4.120 -0.003 0.000 0.355 172 V C 0.761 176.858 176.094 0.005 0.000 1.384 172 V CA 0.485 62.788 62.300 0.005 0.000 1.171 172 V CB 0.382 32.208 31.823 0.005 0.000 1.190 172 V HN 2.386 nan 8.190 nan 0.000 0.540 173 G N -0.805 107.999 108.800 0.006 0.000 2.361 173 G HA2 0.438 4.396 3.960 -0.003 0.000 0.299 173 G HA3 0.438 4.396 3.960 -0.003 0.000 0.299 173 G C -0.440 174.464 174.900 0.007 0.000 1.544 173 G CA -0.291 44.812 45.100 0.005 0.000 0.860 173 G HN 0.950 nan 8.290 nan 0.000 0.610 174 M N -0.404 119.199 119.600 0.004 0.000 2.297 174 M HA -0.150 4.328 4.480 -0.003 0.000 0.200 174 M C -1.014 175.292 176.300 0.010 0.000 0.414 174 M CA 0.558 55.861 55.300 0.006 0.000 0.449 174 M CB -0.903 31.701 32.600 0.006 0.000 1.436 174 M HN 0.748 nan 8.290 nan 0.000 0.912 175 L N 1.406 122.634 121.223 0.009 0.000 2.490 175 L HA 0.509 4.847 4.340 -0.003 0.000 0.256 175 L C -0.603 176.272 176.870 0.009 0.000 1.089 175 L CA -0.126 54.720 54.840 0.010 0.000 0.916 175 L CB 1.127 43.191 42.059 0.008 0.000 1.188 175 L HN 0.385 nan 8.230 nan 0.000 0.476 176 E N 4.574 124.781 120.200 0.011 0.000 2.761 176 E HA 0.402 4.751 4.350 -0.003 0.000 0.266 176 E C -2.443 174.164 176.600 0.013 0.000 1.097 176 E CA -1.323 55.083 56.400 0.010 0.000 0.773 176 E CB 1.071 30.776 29.700 0.009 0.000 1.453 176 E HN 0.361 nan 8.360 nan 0.000 0.388 177 P HA 0.238 nan 4.420 nan 0.000 0.271 177 P C -0.973 176.333 177.300 0.011 0.000 1.216 177 P CA -0.169 62.938 63.100 0.013 0.000 0.776 177 P CB 0.706 32.410 31.700 0.006 0.000 0.881 178 D N 2.008 122.418 120.400 0.017 0.000 2.714 178 D HA 0.253 4.891 4.640 -0.003 0.000 0.264 178 D C -1.016 175.296 176.300 0.020 0.000 1.231 178 D CA -0.165 53.844 54.000 0.015 0.000 0.802 178 D CB -0.154 40.658 40.800 0.020 0.000 1.319 178 D HN 0.157 nan 8.370 nan 0.000 0.528 179 M N 1.469 121.073 119.600 0.007 0.000 2.363 179 M HA 0.822 5.301 4.480 -0.003 0.000 0.343 179 M C -0.124 176.172 176.300 -0.007 0.000 1.165 179 M CA -0.458 54.844 55.300 0.003 0.000 1.046 179 M CB 2.094 34.672 32.600 -0.037 0.000 1.648 179 M HN 0.328 nan 8.290 nan 0.000 0.452 180 A N 0.000 122.828 122.820 0.013 0.000 2.254 180 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 180 A CA 0.000 52.044 52.037 0.011 0.000 0.836 180 A CB 0.000 19.014 19.000 0.022 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486