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 2vzk_1_C 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 0.000 174.724 174.700 0.041 0.000 1.109 8 T CA 0.000 62.111 62.100 0.019 0.000 1.349 8 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 9 P HA 0.369 nan 4.420 nan 0.000 0.271 9 P C -0.508 176.950 177.300 0.263 0.000 1.218 9 P CA -0.132 63.046 63.100 0.129 0.000 0.780 9 P CB 0.590 32.355 31.700 0.107 0.000 0.901 10 R N 1.015 121.636 120.500 0.202 0.000 2.537 10 R HA 0.373 4.713 4.340 -0.000 0.000 0.280 10 R C 1.286 177.669 176.300 0.139 0.000 1.058 10 R CA 0.419 56.607 56.100 0.147 0.000 1.057 10 R CB -0.361 29.985 30.300 0.078 0.000 0.973 10 R HN 0.859 nan 8.270 nan 0.000 0.438 11 G N 1.694 110.530 108.800 0.060 0.000 2.176 11 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 11 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 11 G C -0.279 174.506 174.900 -0.193 0.000 0.979 11 G CA -0.384 44.652 45.100 -0.107 0.000 0.641 11 G HN 0.476 nan 8.290 nan 0.000 0.530 12 F N 0.675 120.736 119.950 0.185 0.000 2.436 12 F HA 0.652 5.179 4.527 -0.000 0.000 0.340 12 F C 0.654 176.576 175.800 0.205 0.000 1.113 12 F CA -0.555 57.589 58.000 0.240 0.000 1.022 12 F CB 2.074 41.309 39.000 0.392 0.000 1.128 12 F HN 0.328 nan 8.300 nan 0.000 0.466 13 V N 1.059 121.160 119.914 0.313 0.000 2.960 13 V HA 0.900 5.020 4.120 -0.000 0.000 0.315 13 V C -1.115 175.008 176.094 0.048 0.000 1.087 13 V CA -0.978 61.438 62.300 0.194 0.000 0.982 13 V CB 1.816 33.799 31.823 0.266 0.000 1.039 13 V HN 0.432 nan 8.190 nan 0.000 0.437 14 V N 2.464 122.371 119.914 -0.012 0.000 2.531 14 V HA 0.492 4.611 4.120 -0.000 0.000 0.301 14 V C -0.850 175.259 176.094 0.025 0.000 1.034 14 V CA -0.402 61.846 62.300 -0.088 0.000 0.865 14 V CB 1.416 33.097 31.823 -0.237 0.000 0.995 14 V HN 1.208 nan 8.190 nan 0.000 0.424 15 H N 2.961 121.998 119.070 -0.056 0.000 2.476 15 H HA 0.759 5.315 4.556 -0.000 0.000 0.328 15 H C -0.184 175.159 175.328 0.025 0.000 1.073 15 H CA 0.039 56.094 56.048 0.011 0.000 1.229 15 H CB 1.574 31.358 29.762 0.036 0.000 1.432 15 H HN 0.797 nan 8.280 nan 0.000 0.477 16 T N 2.442 116.745 114.554 -0.417 0.000 2.900 16 T HA 0.858 5.208 4.350 -0.000 0.000 0.295 16 T C -0.772 173.709 174.700 -0.366 0.000 1.044 16 T CA -0.467 61.460 62.100 -0.290 0.000 0.995 16 T CB 1.749 70.530 68.868 -0.146 0.000 1.072 16 T HN 0.886 nan 8.240 nan 0.000 0.473 17 A N 2.640 125.342 122.820 -0.196 0.000 2.605 17 A HA 0.850 5.170 4.320 -0.000 0.000 0.294 17 A C -3.254 174.222 177.584 -0.180 0.000 1.062 17 A CA -1.596 50.309 52.037 -0.220 0.000 0.682 17 A CB 1.286 20.084 19.000 -0.338 0.000 1.278 17 A HN 0.673 nan 8.150 nan 0.000 0.410 18 P HA 0.386 nan 4.420 nan 0.000 0.282 18 P C -0.119 177.050 177.300 -0.219 0.000 1.262 18 P CA 0.021 63.035 63.100 -0.142 0.000 0.773 18 P CB 1.430 33.072 31.700 -0.096 0.000 0.879 19 V N 1.906 121.717 119.914 -0.172 0.000 3.330 19 V HA 0.302 4.421 4.120 -0.000 0.000 0.309 19 V C 1.452 177.485 176.094 -0.102 0.000 1.481 19 V CA 0.440 62.624 62.300 -0.194 0.000 1.068 19 V CB -0.158 31.498 31.823 -0.277 0.000 0.935 19 V HN 0.866 nan 8.190 nan 0.000 0.453 20 G N 1.131 109.892 108.800 -0.066 0.000 2.182 20 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 20 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 20 G C 0.564 175.455 174.900 -0.015 0.000 1.042 20 G CA 0.597 45.676 45.100 -0.035 0.000 0.775 20 G HN 0.457 nan 8.290 nan 0.000 0.501 21 L N -0.740 120.478 121.223 -0.008 0.000 2.217 21 L HA 0.407 4.747 4.340 -0.000 0.000 0.211 21 L C 1.846 178.735 176.870 0.030 0.000 1.107 21 L CA 1.623 56.478 54.840 0.024 0.000 0.783 21 L CB -0.166 41.913 42.059 0.033 0.000 0.919 21 L HN 0.665 nan 8.230 nan 0.000 0.442 22 A N -1.281 121.547 122.820 0.014 0.000 2.430 22 A HA 0.432 4.752 4.320 -0.000 0.000 0.300 22 A C -1.076 176.509 177.584 0.001 0.000 1.124 22 A CA -0.493 51.550 52.037 0.011 0.000 0.766 22 A CB 1.079 20.085 19.000 0.011 0.000 1.328 22 A HN 0.005 nan 8.150 nan 0.000 0.424 23 D N 0.509 120.910 120.400 0.001 0.000 2.767 23 D HA 0.347 4.987 4.640 -0.000 0.000 0.241 23 D C -0.392 175.905 176.300 -0.005 0.000 1.187 23 D CA 0.085 54.083 54.000 -0.003 0.000 0.999 23 D CB 0.171 40.970 40.800 -0.001 0.000 1.042 23 D HN 0.436 nan 8.370 nan 0.000 0.510 24 D N 0.200 120.595 120.400 -0.008 0.000 2.563 24 D HA 0.143 4.783 4.640 -0.000 0.000 0.256 24 D C 1.436 177.728 176.300 -0.014 0.000 1.400 24 D CA 0.063 54.058 54.000 -0.009 0.000 0.800 24 D CB -0.395 40.401 40.800 -0.006 0.000 1.145 24 D HN 0.246 nan 8.370 nan 0.000 0.501 25 G N 0.991 109.779 108.800 -0.019 0.000 2.180 25 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.263 25 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.263 25 G C 0.325 175.208 174.900 -0.029 0.000 0.989 25 G CA 0.333 45.418 45.100 -0.026 0.000 0.692 25 G HN 0.524 nan 8.290 nan 0.000 0.526 26 R N 0.662 121.147 120.500 -0.025 0.000 2.459 26 R HA 0.300 4.639 4.340 -0.000 0.000 0.281 26 R C -0.620 175.660 176.300 -0.033 0.000 1.050 26 R CA -0.617 55.468 56.100 -0.025 0.000 1.055 26 R CB 0.298 30.589 30.300 -0.016 0.000 1.045 26 R HN 0.094 nan 8.270 nan 0.000 0.495 27 D N 2.485 122.863 120.400 -0.037 0.000 2.451 27 D HA -0.039 4.601 4.640 -0.000 0.000 0.254 27 D C 0.300 176.585 176.300 -0.024 0.000 1.204 27 D CA 0.750 54.723 54.000 -0.044 0.000 0.896 27 D CB 0.649 41.418 40.800 -0.051 0.000 1.136 27 D HN 0.432 nan 8.370 nan 0.000 0.499 28 D N 1.424 121.819 120.400 -0.008 0.000 2.556 28 D HA 0.056 4.696 4.640 -0.000 0.000 0.237 28 D C -0.399 175.939 176.300 0.063 0.000 1.296 28 D CA -0.503 53.505 54.000 0.014 0.000 0.807 28 D CB -0.692 40.113 40.800 0.009 0.000 1.084 28 D HN 0.245 nan 8.370 nan 0.000 0.510 29 F N 1.193 121.077 119.950 -0.110 0.000 2.539 29 F HA 0.589 5.116 4.527 -0.000 0.000 0.328 29 F C -1.379 174.402 175.800 -0.031 0.000 1.148 29 F CA -0.176 57.775 58.000 -0.082 0.000 0.940 29 F CB 2.095 41.017 39.000 -0.130 0.000 1.194 29 F HN -0.265 nan 8.300 nan 0.000 0.438 30 T N 5.734 120.035 114.554 -0.422 0.000 2.861 30 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 30 T C -1.219 173.281 174.700 -0.333 0.000 1.003 30 T CA -0.633 61.327 62.100 -0.234 0.000 0.977 30 T CB 1.879 70.649 68.868 -0.163 0.000 0.996 30 T HN 0.327 nan 8.240 nan 0.000 0.448 31 V N 4.052 123.909 119.914 -0.094 0.000 2.407 31 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 31 V C -0.684 175.354 176.094 -0.094 0.000 1.018 31 V CA -0.874 61.349 62.300 -0.128 0.000 0.842 31 V CB 1.478 33.227 31.823 -0.123 0.000 0.996 31 V HN 0.680 nan 8.190 nan 0.000 0.426 32 L N 4.911 126.073 121.223 -0.101 0.000 2.295 32 L HA 0.946 5.286 4.340 -0.000 0.000 0.285 32 L C 0.051 176.939 176.870 0.030 0.000 1.035 32 L CA -0.029 54.775 54.840 -0.061 0.000 0.806 32 L CB 1.163 43.182 42.059 -0.065 0.000 1.214 32 L HN 0.835 nan 8.230 nan 0.000 0.426 33 A N 3.046 125.932 122.820 0.111 0.000 2.520 33 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 33 A C -1.125 176.591 177.584 0.220 0.000 1.051 33 A CA -0.500 51.610 52.037 0.121 0.000 0.690 33 A CB 1.628 20.542 19.000 -0.143 0.000 1.281 33 A HN 0.633 nan 8.150 nan 0.000 0.402 34 S N 0.215 115.969 115.700 0.091 0.000 2.508 34 S HA 0.433 4.903 4.470 -0.000 0.000 0.284 34 S C 1.431 176.045 174.600 0.024 0.000 1.192 34 S CA 0.305 58.346 58.200 -0.265 0.000 1.070 34 S CB 0.622 63.540 63.200 -0.469 0.000 1.004 34 S HN 1.390 nan 8.310 nan 0.000 0.493 35 T N 2.149 116.643 114.554 -0.100 0.000 3.072 35 T HA 0.301 4.651 4.350 -0.000 0.000 0.266 35 T C 0.546 175.137 174.700 -0.181 0.000 1.127 35 T CA 0.485 62.457 62.100 -0.214 0.000 1.107 35 T CB -0.177 68.533 68.868 -0.264 0.000 0.910 35 T HN 0.708 nan 8.240 nan 0.000 0.513 36 A N 1.591 124.318 122.820 -0.154 0.000 2.413 36 A HA 0.761 5.081 4.320 -0.000 0.000 0.307 36 A C -2.935 174.609 177.584 -0.067 0.000 1.087 36 A CA -2.460 49.511 52.037 -0.110 0.000 0.750 36 A CB 1.074 20.005 19.000 -0.115 0.000 1.296 36 A HN 0.097 nan 8.150 nan 0.000 0.423 37 P HA 0.320 nan 4.420 nan 0.000 0.265 37 P C -0.554 176.751 177.300 0.008 0.000 1.187 37 P CA 0.477 63.578 63.100 0.002 0.000 0.766 37 P CB 0.696 32.400 31.700 0.006 0.000 0.820 38 A N 1.742 124.585 122.820 0.040 0.000 2.422 38 A HA 0.624 4.944 4.320 -0.000 0.000 0.302 38 A C -0.175 177.456 177.584 0.078 0.000 1.041 38 A CA -0.494 51.588 52.037 0.074 0.000 0.708 38 A CB 0.848 19.925 19.000 0.128 0.000 1.257 38 A HN 0.523 nan 8.150 nan 0.000 0.414 39 T N -0.500 114.100 114.554 0.077 0.000 2.884 39 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 39 T C -0.155 174.593 174.700 0.081 0.000 0.998 39 T CA -0.483 61.658 62.100 0.067 0.000 1.124 39 T CB 1.125 70.025 68.868 0.053 0.000 0.931 39 T HN 1.224 nan 8.240 nan 0.000 0.531 40 V N 2.411 122.368 119.914 0.073 0.000 2.680 40 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 40 V C -0.680 175.444 176.094 0.050 0.000 1.052 40 V CA -0.521 61.824 62.300 0.074 0.000 0.908 40 V CB 2.411 34.289 31.823 0.091 0.000 1.001 40 V HN 1.195 nan 8.190 nan 0.000 0.431 41 S N 4.282 119.999 115.700 0.029 0.000 2.521 41 S HA 0.958 5.428 4.470 -0.000 0.000 0.295 41 S C -0.615 173.954 174.600 -0.051 0.000 1.098 41 S CA -0.249 57.947 58.200 -0.006 0.000 0.999 41 S CB 1.756 64.945 63.200 -0.017 0.000 1.034 41 S HN 1.369 nan 8.310 nan 0.000 0.483 42 A N 1.644 124.391 122.820 -0.122 0.000 2.574 42 A HA 0.860 5.180 4.320 -0.000 0.000 0.297 42 A C -0.850 176.369 177.584 -0.608 0.000 1.062 42 A CA -0.871 50.963 52.037 -0.338 0.000 0.686 42 A CB 1.152 20.020 19.000 -0.221 0.000 1.285 42 A HN 1.345 nan 8.150 nan 0.000 0.403 43 V N -1.235 118.184 119.914 -0.824 0.000 3.001 43 V HA 1.014 5.134 4.120 -0.000 0.000 0.314 43 V C -0.894 174.589 176.094 -1.018 0.000 1.099 43 V CA -1.035 60.805 62.300 -0.767 0.000 0.989 43 V CB 1.361 32.999 31.823 -0.307 0.000 1.040 43 V HN 0.881 nan 8.190 nan 0.000 0.434 44 F N -0.781 119.175 119.950 0.011 0.000 2.643 44 F HA 0.672 5.198 4.527 -0.000 0.000 0.314 44 F C 0.604 176.411 175.800 0.012 0.000 1.096 44 F CA -0.832 57.175 58.000 0.012 0.000 0.953 44 F CB 1.810 40.817 39.000 0.012 0.000 1.345 44 F HN 0.725 nan 8.300 nan 0.000 0.468 45 T N 0.397 115.089 114.554 0.230 0.000 2.934 45 T HA 0.078 4.428 4.350 -0.000 0.000 0.321 45 T C 0.725 175.502 174.700 0.128 0.000 1.080 45 T CA 0.316 62.499 62.100 0.138 0.000 1.132 45 T CB 0.294 69.229 68.868 0.111 0.000 1.039 45 T HN 0.661 nan 8.240 nan 0.000 0.543 46 R N 2.323 122.876 120.500 0.088 0.000 2.546 46 R HA 0.230 4.570 4.340 -0.000 0.000 0.320 46 R C 0.713 177.048 176.300 0.058 0.000 1.021 46 R CA -0.314 55.827 56.100 0.069 0.000 1.088 46 R CB 0.434 30.768 30.300 0.057 0.000 1.278 46 R HN 0.532 nan 8.270 nan 0.000 0.557 47 S N 1.038 116.779 115.700 0.069 0.000 2.558 47 S HA -0.028 4.442 4.470 -0.000 0.000 0.291 47 S C 1.390 176.034 174.600 0.073 0.000 1.306 47 S CA -0.267 57.983 58.200 0.083 0.000 1.056 47 S CB 0.575 63.837 63.200 0.103 0.000 0.836 47 S HN 0.256 nan 8.310 nan 0.000 0.504 48 R N 3.022 123.575 120.500 0.089 0.000 2.193 48 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 48 R C 0.535 176.807 176.300 -0.045 0.000 1.110 48 R CA 1.172 57.290 56.100 0.031 0.000 0.988 48 R CB -0.446 29.894 30.300 0.066 0.000 0.871 48 R HN 0.717 nan 8.270 nan 0.000 0.458 49 F N 0.571 120.518 119.950 -0.004 0.000 2.750 49 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 49 F C 0.697 176.489 175.800 -0.013 0.000 1.138 49 F CA -0.666 57.328 58.000 -0.010 0.000 1.346 49 F CB 0.105 39.100 39.000 -0.009 0.000 0.965 49 F HN -0.150 nan 8.300 nan 0.000 0.514 50 A N 0.834 123.700 122.820 0.076 0.000 2.584 50 A HA 0.348 4.668 4.320 -0.000 0.000 0.239 50 A C 1.111 178.703 177.584 0.013 0.000 1.043 50 A CA 0.577 52.639 52.037 0.040 0.000 0.756 50 A CB -0.440 18.563 19.000 0.005 0.000 0.963 50 A HN 0.433 nan 8.150 nan 0.000 0.511 51 G N 2.633 111.443 108.800 0.016 0.000 2.527 51 G HA2 0.425 4.385 3.960 -0.000 0.000 0.248 51 G HA3 0.425 4.385 3.960 -0.000 0.000 0.248 51 G C -0.896 173.978 174.900 -0.043 0.000 1.231 51 G CA -0.697 44.398 45.100 -0.007 0.000 0.838 51 G HN 0.547 nan 8.290 nan 0.000 0.570 52 P HA -0.136 nan 4.420 nan 0.000 0.217 52 P C 1.895 179.156 177.300 -0.066 0.000 1.148 52 P CA 1.267 64.330 63.100 -0.061 0.000 0.828 52 P CB 0.163 31.829 31.700 -0.057 0.000 0.783 53 S N -0.258 115.410 115.700 -0.053 0.000 2.383 53 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 53 S C 2.088 176.616 174.600 -0.120 0.000 1.030 53 S CA 1.290 59.460 58.200 -0.049 0.000 1.002 53 S CB -1.097 62.099 63.200 -0.006 0.000 0.829 53 S HN 0.021 nan 8.310 nan 0.000 0.467 54 V N 1.278 121.102 119.914 -0.151 0.000 2.358 54 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 54 V C 2.300 178.164 176.094 -0.383 0.000 1.047 54 V CA 1.315 63.434 62.300 -0.302 0.000 1.035 54 V CB -0.707 31.010 31.823 -0.177 0.000 0.658 54 V HN 0.341 nan 8.190 nan 0.000 0.452 55 V N -0.002 119.780 119.914 -0.220 0.000 2.287 55 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 55 V C 2.298 178.283 176.094 -0.181 0.000 1.053 55 V CA 2.086 64.278 62.300 -0.180 0.000 1.027 55 V CB -0.589 31.168 31.823 -0.109 0.000 0.646 55 V HN 0.447 nan 8.190 nan 0.000 0.447 56 L N -1.000 120.133 121.223 -0.151 0.000 2.093 56 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 56 L C 2.651 179.440 176.870 -0.136 0.000 1.085 56 L CA 1.282 56.056 54.840 -0.109 0.000 0.755 56 L CB -0.782 41.236 42.059 -0.068 0.000 0.904 56 L HN 0.387 nan 8.230 nan 0.000 0.435 57 C N -0.128 119.033 119.300 -0.233 0.000 2.413 57 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 57 C C 2.941 177.772 174.990 -0.264 0.000 1.248 57 C CA 0.642 59.503 59.018 -0.262 0.000 1.742 57 C CB -0.965 26.500 27.740 -0.459 0.000 2.017 57 C HN 0.447 nan 8.230 nan 0.000 0.481 58 R N 0.842 121.068 120.500 -0.457 0.000 2.097 58 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 58 R C 2.153 178.438 176.300 -0.026 0.000 1.135 58 R CA 1.833 57.836 56.100 -0.161 0.000 0.934 58 R CB -0.451 29.756 30.300 -0.155 0.000 0.846 58 R HN 0.650 nan 8.270 nan 0.000 0.431 59 E N 0.226 120.392 120.200 -0.057 0.000 2.070 59 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 59 E C 2.020 178.623 176.600 0.005 0.000 1.004 59 E CA 1.484 57.872 56.400 -0.020 0.000 0.805 59 E CB -0.195 29.486 29.700 -0.032 0.000 0.744 59 E HN 0.420 nan 8.360 nan 0.000 0.451 60 A N 0.924 123.746 122.820 0.003 0.000 2.015 60 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 60 A C 2.361 179.983 177.584 0.062 0.000 1.163 60 A CA 1.434 53.489 52.037 0.030 0.000 0.646 60 A CB -0.417 18.599 19.000 0.028 0.000 0.806 60 A HN 0.253 nan 8.150 nan 0.000 0.448 61 V N -3.794 116.178 119.914 0.096 0.000 3.649 61 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 61 V C 2.004 178.153 176.094 0.092 0.000 1.281 61 V CA 0.829 63.200 62.300 0.118 0.000 1.143 61 V CB -0.763 31.173 31.823 0.190 0.000 0.892 61 V HN 0.427 nan 8.190 nan 0.000 0.441 62 A N 2.269 125.132 122.820 0.072 0.000 1.978 62 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 62 A C 1.873 179.484 177.584 0.046 0.000 1.170 62 A CA 2.014 54.084 52.037 0.056 0.000 0.636 62 A CB -0.647 18.377 19.000 0.040 0.000 0.810 62 A HN 0.807 nan 8.150 nan 0.000 0.448 63 D N -2.291 118.135 120.400 0.043 0.000 2.339 63 D HA 0.262 4.902 4.640 -0.000 0.000 0.217 63 D C 1.134 177.457 176.300 0.039 0.000 1.050 63 D CA 0.827 54.848 54.000 0.036 0.000 0.856 63 D CB -0.658 40.160 40.800 0.031 0.000 0.922 63 D HN 0.791 nan 8.370 nan 0.000 0.518 64 G N -0.059 108.770 108.800 0.048 0.000 2.148 64 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 64 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 64 G C 0.003 174.935 174.900 0.052 0.000 0.981 64 G CA 0.260 45.389 45.100 0.049 0.000 0.670 64 G HN 0.539 nan 8.290 nan 0.000 0.528 65 Q N -0.157 119.675 119.800 0.055 0.000 2.310 65 Q HA 0.804 5.144 4.340 -0.000 0.000 0.270 65 Q C -0.194 175.845 176.000 0.064 0.000 1.025 65 Q CA 0.554 56.390 55.803 0.055 0.000 0.772 65 Q CB 1.794 30.559 28.738 0.044 0.000 1.253 65 Q HN 1.412 nan 8.270 nan 0.000 0.450 66 A N 3.090 125.955 122.820 0.075 0.000 2.605 66 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 66 A C -0.788 176.855 177.584 0.099 0.000 1.062 66 A CA -0.618 51.469 52.037 0.083 0.000 0.682 66 A CB 1.405 20.460 19.000 0.091 0.000 1.278 66 A HN 0.742 nan 8.150 nan 0.000 0.410 67 R N -0.006 120.553 120.500 0.097 0.000 2.509 67 R HA 0.443 4.783 4.340 -0.000 0.000 0.297 67 R C 0.649 177.029 176.300 0.133 0.000 0.951 67 R CA 0.622 56.791 56.100 0.114 0.000 1.103 67 R CB 1.389 31.753 30.300 0.108 0.000 1.283 67 R HN 1.268 nan 8.270 nan 0.000 0.534 68 G N -0.352 108.514 108.800 0.110 0.000 2.321 68 G HA2 0.329 4.288 3.960 -0.000 0.000 0.296 68 G HA3 0.329 4.288 3.960 -0.000 0.000 0.296 68 G C -2.031 172.898 174.900 0.049 0.000 1.287 68 G CA -0.322 44.833 45.100 0.091 0.000 0.846 68 G HN -0.037 nan 8.290 nan 0.000 0.508 69 V N -0.626 119.293 119.914 0.007 0.000 2.852 69 V HA 0.664 4.784 4.120 -0.000 0.000 0.300 69 V C -1.090 174.950 176.094 -0.089 0.000 1.205 69 V CA -0.549 61.741 62.300 -0.016 0.000 0.940 69 V CB 1.451 33.285 31.823 0.018 0.000 1.047 69 V HN 1.567 nan 8.190 nan 0.000 0.429 70 V N 7.615 127.453 119.914 -0.126 0.000 2.509 70 V HA 0.770 4.890 4.120 -0.000 0.000 0.284 70 V C -0.646 175.313 176.094 -0.226 0.000 1.047 70 V CA 0.203 62.349 62.300 -0.256 0.000 0.952 70 V CB 1.755 33.404 31.823 -0.289 0.000 0.988 70 V HN 0.817 nan 8.190 nan 0.000 0.469 71 V N 7.630 127.353 119.914 -0.318 0.000 2.483 71 V HA 0.515 4.635 4.120 -0.000 0.000 0.297 71 V C -0.630 175.340 176.094 -0.207 0.000 1.027 71 V CA -0.597 61.591 62.300 -0.186 0.000 0.855 71 V CB 1.499 33.249 31.823 -0.122 0.000 0.995 71 V HN 0.737 nan 8.190 nan 0.000 0.424 72 L N 4.272 125.448 121.223 -0.078 0.000 2.322 72 L HA 0.902 5.242 4.340 -0.000 0.000 0.281 72 L C 0.286 177.180 176.870 0.040 0.000 1.014 72 L CA -0.160 54.669 54.840 -0.019 0.000 0.815 72 L CB 1.813 43.866 42.059 -0.010 0.000 1.247 72 L HN 0.774 nan 8.230 nan 0.000 0.421 73 A N 2.258 125.098 122.820 0.033 0.000 2.355 73 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 73 A C 0.309 177.923 177.584 0.049 0.000 1.117 73 A CA -0.556 51.504 52.037 0.037 0.000 0.785 73 A CB 0.940 19.948 19.000 0.014 0.000 1.254 73 A HN 0.739 nan 8.150 nan 0.000 0.453 74 R N -0.578 119.953 120.500 0.052 0.000 3.963 74 R HA -0.139 4.201 4.340 -0.000 0.000 0.394 74 R C -0.388 175.961 176.300 0.082 0.000 1.131 74 R CA 1.410 57.541 56.100 0.052 0.000 1.059 74 R CB -2.027 28.295 30.300 0.036 0.000 1.614 74 R HN 0.759 nan 8.270 nan 0.000 0.546 75 N N -1.052 117.723 118.700 0.125 0.000 2.503 75 N HA 0.516 5.256 4.740 -0.000 0.000 0.287 75 N C 0.250 175.860 175.510 0.167 0.000 1.096 75 N CA 0.315 53.462 53.050 0.161 0.000 0.936 75 N CB 1.669 40.313 38.487 0.262 0.000 1.570 75 N HN 0.043 nan 8.380 nan 0.000 0.504 76 A N 3.098 125.961 122.820 0.072 0.000 2.014 76 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 76 A C 0.845 178.413 177.584 -0.026 0.000 1.163 76 A CA 0.999 53.059 52.037 0.039 0.000 0.652 76 A CB -0.530 18.482 19.000 0.019 0.000 0.808 76 A HN 0.854 nan 8.150 nan 0.000 0.449 77 N N -1.293 117.318 118.700 -0.149 0.000 2.696 77 N HA -0.138 4.602 4.740 -0.000 0.000 0.256 77 N C -1.070 174.346 175.510 -0.155 0.000 1.031 77 N CA 0.925 53.776 53.050 -0.332 0.000 0.730 77 N CB -1.469 36.613 38.487 -0.674 0.000 0.894 77 N HN 0.226 nan 8.380 nan 0.000 0.544 78 V N 0.502 120.370 119.914 -0.076 0.000 2.709 78 V HA 0.810 4.930 4.120 -0.000 0.000 0.308 78 V C 0.914 177.027 176.094 0.030 0.000 1.062 78 V CA -0.367 61.931 62.300 -0.003 0.000 0.901 78 V CB 1.408 33.248 31.823 0.029 0.000 1.003 78 V HN 0.798 nan 8.190 nan 0.000 0.425 79 A N 3.123 126.000 122.820 0.095 0.000 2.869 79 A HA -0.171 4.149 4.320 -0.000 0.000 0.280 79 A C 1.032 178.646 177.584 0.051 0.000 1.458 79 A CA 1.313 53.435 52.037 0.141 0.000 0.776 79 A CB -2.062 17.039 19.000 0.168 0.000 1.028 79 A HN 1.556 nan 8.150 nan 0.000 0.547 80 T N -2.966 111.590 114.554 0.002 0.000 3.054 80 T HA 0.531 4.881 4.350 -0.000 0.000 0.255 80 T C 2.036 176.721 174.700 -0.025 0.000 1.035 80 T CA 1.169 63.251 62.100 -0.030 0.000 0.941 80 T CB 0.243 69.058 68.868 -0.087 0.000 1.026 80 T HN 2.571 nan 8.240 nan 0.000 0.533 81 G N 1.824 110.615 108.800 -0.014 0.000 2.598 81 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 81 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 81 G C 0.292 175.176 174.900 -0.027 0.000 1.302 81 G CA -0.124 44.966 45.100 -0.017 0.000 0.903 81 G HN 0.482 nan 8.290 nan 0.000 0.575 82 L N 0.559 121.769 121.223 -0.021 0.000 2.056 82 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 82 L C 2.619 179.479 176.870 -0.017 0.000 1.078 82 L CA 2.996 57.824 54.840 -0.020 0.000 0.749 82 L CB -0.836 41.214 42.059 -0.015 0.000 0.901 82 L HN 0.852 nan 8.230 nan 0.000 0.433 83 E N -0.675 119.516 120.200 -0.014 0.000 2.048 83 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 83 E C 2.039 178.626 176.600 -0.022 0.000 1.021 83 E CA 1.600 57.994 56.400 -0.010 0.000 0.825 83 E CB -0.619 29.077 29.700 -0.007 0.000 0.756 83 E HN 0.624 nan 8.360 nan 0.000 0.454 84 G N 0.136 108.906 108.800 -0.049 0.000 2.432 84 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.219 84 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.219 84 G C 1.254 176.110 174.900 -0.072 0.000 1.135 84 G CA 0.944 45.986 45.100 -0.097 0.000 0.767 84 G HN 0.349 nan 8.290 nan 0.000 0.550 85 E N 0.440 120.613 120.200 -0.046 0.000 2.031 85 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 85 E C 2.433 179.027 176.600 -0.011 0.000 0.994 85 E CA 1.194 57.575 56.400 -0.032 0.000 0.800 85 E CB -0.147 29.535 29.700 -0.030 0.000 0.752 85 E HN 0.553 nan 8.360 nan 0.000 0.447 86 E N 0.728 120.925 120.200 -0.004 0.000 2.070 86 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 86 E C 1.946 178.568 176.600 0.036 0.000 1.004 86 E CA 1.248 57.656 56.400 0.013 0.000 0.805 86 E CB -0.106 29.601 29.700 0.012 0.000 0.744 86 E HN 0.177 nan 8.360 nan 0.000 0.451 87 N N 0.601 119.329 118.700 0.048 0.000 2.166 87 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 87 N C 1.632 177.237 175.510 0.158 0.000 1.019 87 N CA 1.299 54.420 53.050 0.119 0.000 0.856 87 N CB -0.458 38.119 38.487 0.151 0.000 0.993 87 N HN 0.179 nan 8.380 nan 0.000 0.426 88 A N 1.407 124.280 122.820 0.088 0.000 1.877 88 A HA -0.108 4.211 4.320 -0.000 0.000 0.216 88 A C 2.289 179.919 177.584 0.077 0.000 1.186 88 A CA 1.215 53.310 52.037 0.096 0.000 0.620 88 A CB -0.386 18.626 19.000 0.020 0.000 0.822 88 A HN 0.188 nan 8.150 nan 0.000 0.443 89 R N -0.861 119.667 120.500 0.045 0.000 2.075 89 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 89 R C 2.355 178.680 176.300 0.041 0.000 1.126 89 R CA 1.434 57.553 56.100 0.031 0.000 0.963 89 R CB -0.318 29.992 30.300 0.016 0.000 0.858 89 R HN 0.822 nan 8.270 nan 0.000 0.435 90 E N 0.548 120.780 120.200 0.052 0.000 2.058 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 90 E C 1.845 178.481 176.600 0.060 0.000 0.997 90 E CA 1.614 58.044 56.400 0.050 0.000 0.801 90 E CB 0.093 29.826 29.700 0.055 0.000 0.746 90 E HN 0.066 nan 8.360 nan 0.000 0.450 91 V N 1.448 121.418 119.914 0.093 0.000 2.307 91 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 91 V C 2.709 178.852 176.094 0.081 0.000 1.045 91 V CA 1.881 64.245 62.300 0.106 0.000 1.024 91 V CB -0.745 31.169 31.823 0.151 0.000 0.651 91 V HN 0.304 nan 8.190 nan 0.000 0.449 92 R N 0.639 121.178 120.500 0.064 0.000 2.083 92 R HA -0.242 4.097 4.340 -0.000 0.000 0.237 92 R C 2.366 178.678 176.300 0.019 0.000 1.137 92 R CA 2.496 58.615 56.100 0.032 0.000 0.951 92 R CB -0.423 29.890 30.300 0.023 0.000 0.851 92 R HN 0.773 nan 8.270 nan 0.000 0.434 93 E N -0.215 119.998 120.200 0.021 0.000 2.072 93 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 93 E C 1.782 178.385 176.600 0.006 0.000 0.985 93 E CA 1.459 57.866 56.400 0.012 0.000 0.801 93 E CB -0.275 29.433 29.700 0.012 0.000 0.750 93 E HN 0.329 nan 8.360 nan 0.000 0.452 94 A N 0.683 123.510 122.820 0.012 0.000 1.972 94 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 94 A C 2.434 180.008 177.584 -0.017 0.000 1.169 94 A CA 1.467 53.503 52.037 -0.002 0.000 0.635 94 A CB -0.643 18.358 19.000 0.001 0.000 0.810 94 A HN 0.231 nan 8.150 nan 0.000 0.446 95 V N -0.197 119.717 119.914 -0.001 0.000 2.307 95 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 95 V C 3.064 179.113 176.094 -0.075 0.000 1.045 95 V CA 1.831 64.111 62.300 -0.035 0.000 1.024 95 V CB -1.314 30.501 31.823 -0.014 0.000 0.651 95 V HN 0.606 nan 8.190 nan 0.000 0.449 96 A N 0.292 123.087 122.820 -0.041 0.000 1.873 96 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 96 A C 2.445 180.018 177.584 -0.017 0.000 1.193 96 A CA 2.334 54.355 52.037 -0.028 0.000 0.629 96 A CB -0.664 18.334 19.000 -0.004 0.000 0.826 96 A HN 0.469 nan 8.150 nan 0.000 0.447 97 R N -0.319 120.173 120.500 -0.014 0.000 2.081 97 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 97 R C 2.287 178.580 176.300 -0.013 0.000 1.131 97 R CA 1.570 57.666 56.100 -0.006 0.000 0.960 97 R CB -0.488 29.807 30.300 -0.007 0.000 0.856 97 R HN 0.435 nan 8.270 nan 0.000 0.436 98 A N 1.025 123.815 122.820 -0.049 0.000 1.933 98 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 98 A C 2.026 179.571 177.584 -0.065 0.000 1.175 98 A CA 1.163 53.156 52.037 -0.073 0.000 0.628 98 A CB -0.270 18.651 19.000 -0.132 0.000 0.814 98 A HN 0.376 nan 8.150 nan 0.000 0.444 99 L N -1.215 119.946 121.223 -0.104 0.000 2.628 99 L HA 0.273 4.613 4.340 -0.000 0.000 0.229 99 L C 1.443 178.469 176.870 0.260 0.000 1.137 99 L CA 0.339 55.129 54.840 -0.083 0.000 0.909 99 L CB -0.145 41.586 42.059 -0.546 0.000 1.137 99 L HN 0.529 nan 8.230 nan 0.000 0.470 100 G N 1.078 109.962 108.800 0.139 0.000 2.198 100 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 100 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 100 G C 0.009 174.991 174.900 0.135 0.000 1.025 100 G CA 0.151 45.335 45.100 0.139 0.000 0.769 100 G HN 0.268 nan 8.290 nan 0.000 0.507 101 L N 0.005 121.295 121.223 0.112 0.000 2.344 101 L HA 0.570 4.910 4.340 -0.000 0.000 0.272 101 L C -1.864 175.038 176.870 0.055 0.000 1.035 101 L CA -2.597 52.301 54.840 0.097 0.000 0.807 101 L CB 1.500 43.616 42.059 0.096 0.000 1.237 101 L HN -0.126 nan 8.230 nan 0.000 0.442 102 P HA 0.108 nan 4.420 nan 0.000 0.276 102 P C 0.209 177.525 177.300 0.027 0.000 1.230 102 P CA -0.292 62.828 63.100 0.033 0.000 0.776 102 P CB 0.751 32.471 31.700 0.032 0.000 0.888 103 E N 2.427 122.639 120.200 0.019 0.000 2.136 103 E HA -0.236 4.114 4.350 -0.000 0.000 0.208 103 E C 1.913 178.523 176.600 0.016 0.000 1.035 103 E CA 1.896 58.305 56.400 0.014 0.000 0.838 103 E CB -0.612 29.094 29.700 0.011 0.000 0.748 103 E HN 0.707 nan 8.360 nan 0.000 0.459 104 G N -0.061 108.750 108.800 0.019 0.000 2.776 104 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.209 104 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.209 104 G C 0.814 175.734 174.900 0.032 0.000 1.145 104 G CA 0.109 45.222 45.100 0.022 0.000 0.791 104 G HN 0.230 nan 8.290 nan 0.000 0.530 105 E N -1.027 119.195 120.200 0.036 0.000 2.548 105 E HA 0.219 4.569 4.350 -0.000 0.000 0.206 105 E C -0.159 176.468 176.600 0.046 0.000 1.005 105 E CA -0.383 56.046 56.400 0.047 0.000 0.951 105 E CB 0.517 30.249 29.700 0.053 0.000 1.035 105 E HN 0.262 nan 8.360 nan 0.000 0.470 106 M N 2.086 121.704 119.600 0.030 0.000 2.125 106 M HA 0.309 4.789 4.480 -0.000 0.000 0.321 106 M C -1.343 174.969 176.300 0.019 0.000 0.983 106 M CA -0.740 54.570 55.300 0.017 0.000 0.934 106 M CB 0.704 33.302 32.600 -0.004 0.000 1.542 106 M HN -0.137 nan 8.290 nan 0.000 0.424 107 L N 4.794 126.035 121.223 0.030 0.000 2.454 107 L HA 0.631 4.971 4.340 -0.000 0.000 0.256 107 L C -0.239 176.635 176.870 0.006 0.000 1.136 107 L CA -0.927 53.931 54.840 0.029 0.000 0.804 107 L CB 1.055 43.158 42.059 0.074 0.000 1.181 107 L HN 0.775 nan 8.230 nan 0.000 0.469 108 I N 0.356 120.928 120.570 0.003 0.000 2.619 108 I HA 0.728 4.898 4.170 -0.000 0.000 0.292 108 I C -1.173 174.953 176.117 0.015 0.000 1.100 108 I CA -0.326 60.974 61.300 0.000 0.000 1.043 108 I CB 1.938 39.946 38.000 0.014 0.000 1.239 108 I HN 0.756 nan 8.210 nan 0.000 0.420 109 A N 4.625 127.456 122.820 0.018 0.000 2.475 109 A HA 0.843 5.162 4.320 -0.000 0.000 0.301 109 A C -1.298 176.316 177.584 0.049 0.000 1.059 109 A CA -0.495 51.566 52.037 0.041 0.000 0.710 109 A CB 2.052 21.082 19.000 0.050 0.000 1.288 109 A HN 0.583 nan 8.150 nan 0.000 0.408 110 S N -0.230 115.512 115.700 0.070 0.000 2.543 110 S HA 0.796 5.266 4.470 -0.000 0.000 0.271 110 S C -0.965 173.684 174.600 0.081 0.000 1.148 110 S CA 0.035 58.298 58.200 0.105 0.000 0.914 110 S CB 1.752 65.062 63.200 0.184 0.000 1.096 110 S HN 1.486 nan 8.310 nan 0.000 0.471 111 T N 2.357 116.959 114.554 0.081 0.000 2.916 111 T HA 0.814 5.163 4.350 -0.000 0.000 0.305 111 T C 0.115 174.851 174.700 0.060 0.000 1.119 111 T CA 0.832 62.967 62.100 0.058 0.000 1.008 111 T CB 0.965 69.858 68.868 0.042 0.000 1.129 111 T HN 1.696 nan 8.240 nan 0.000 0.480 112 G N 1.737 110.564 108.800 0.045 0.000 2.250 112 G HA2 0.086 4.045 3.960 -0.000 0.000 0.196 112 G HA3 0.086 4.045 3.960 -0.000 0.000 0.196 112 G C -0.775 174.143 174.900 0.030 0.000 1.308 112 G CA -0.194 44.929 45.100 0.039 0.000 1.207 112 G HN 1.337 nan 8.290 nan 0.000 0.505 113 V N 1.209 121.141 119.914 0.030 0.000 2.763 113 V HA 0.412 4.531 4.120 -0.000 0.000 0.306 113 V C 1.012 177.111 176.094 0.008 0.000 1.059 113 V CA 0.180 62.490 62.300 0.016 0.000 1.138 113 V CB 0.801 32.634 31.823 0.017 0.000 0.940 113 V HN 0.599 nan 8.190 nan 0.000 0.489 114 I N 3.057 123.623 120.570 -0.006 0.000 2.353 114 I HA 0.606 4.776 4.170 -0.000 0.000 0.293 114 I C 1.107 177.213 176.117 -0.019 0.000 0.992 114 I CA 0.412 61.703 61.300 -0.016 0.000 1.268 114 I CB 1.263 39.245 38.000 -0.031 0.000 1.387 114 I HN 0.958 nan 8.210 nan 0.000 0.478 115 G N 4.601 113.391 108.800 -0.017 0.000 2.130 115 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 115 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 115 G C 0.014 174.907 174.900 -0.011 0.000 0.999 115 G CA -0.638 44.454 45.100 -0.013 0.000 0.686 115 G HN 0.515 nan 8.290 nan 0.000 0.515 116 R N 0.260 120.751 120.500 -0.015 0.000 2.513 116 R HA 0.366 4.706 4.340 -0.000 0.000 0.301 116 R C -0.097 176.194 176.300 -0.015 0.000 0.968 116 R CA -0.791 55.307 56.100 -0.002 0.000 0.872 116 R CB 1.302 31.612 30.300 0.016 0.000 1.177 116 R HN 0.275 nan 8.270 nan 0.000 0.444 117 Q N 1.849 121.647 119.800 -0.002 0.000 2.392 117 Q HA 0.092 4.432 4.340 -0.000 0.000 0.262 117 Q C -0.099 175.956 176.000 0.092 0.000 1.003 117 Q CA 0.281 56.083 55.803 -0.001 0.000 0.888 117 Q CB 0.393 29.142 28.738 0.019 0.000 1.260 117 Q HN 0.289 nan 8.270 nan 0.000 0.435 118 Y N 2.306 122.620 120.300 0.023 0.000 2.550 118 Y HA 0.027 4.576 4.550 -0.000 0.000 0.343 118 Y C -1.422 174.490 175.900 0.021 0.000 1.245 118 Y CA -1.953 56.163 58.100 0.027 0.000 1.462 118 Y CB -0.295 38.186 38.460 0.036 0.000 1.340 118 Y HN 0.372 nan 8.280 nan 0.000 0.604 119 P HA 0.060 nan 4.420 nan 0.000 0.256 119 P C 0.349 177.676 177.300 0.045 0.000 1.689 119 P CA -0.020 63.125 63.100 0.075 0.000 1.124 119 P CB 0.342 32.065 31.700 0.037 0.000 1.766 120 M N 1.240 120.882 119.600 0.070 0.000 2.254 120 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 120 M C 1.809 178.116 176.300 0.013 0.000 1.066 120 M CA 1.495 56.827 55.300 0.053 0.000 1.123 120 M CB -1.070 31.577 32.600 0.079 0.000 1.388 120 M HN 0.230 nan 8.290 nan 0.000 0.425 121 E N -0.056 120.150 120.200 0.010 0.000 2.072 121 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 121 E C 2.160 178.748 176.600 -0.019 0.000 0.985 121 E CA 1.644 58.041 56.400 -0.004 0.000 0.801 121 E CB -0.103 29.597 29.700 -0.000 0.000 0.750 121 E HN 0.311 nan 8.360 nan 0.000 0.452 122 S N -0.640 115.046 115.700 -0.023 0.000 2.370 122 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 122 S C 1.912 176.471 174.600 -0.068 0.000 1.033 122 S CA 1.385 59.560 58.200 -0.042 0.000 1.011 122 S CB -0.327 62.846 63.200 -0.045 0.000 0.852 122 S HN 0.341 nan 8.310 nan 0.000 0.457 123 I N 0.605 121.126 120.570 -0.083 0.000 2.252 123 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 123 I C 2.799 178.857 176.117 -0.098 0.000 1.102 123 I CA 1.033 62.257 61.300 -0.128 0.000 1.385 123 I CB -0.308 37.612 38.000 -0.134 0.000 1.064 123 I HN 0.228 nan 8.210 nan 0.000 0.414 124 R N 0.574 121.040 120.500 -0.056 0.000 2.083 124 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 124 R C 2.263 178.526 176.300 -0.062 0.000 1.137 124 R CA 1.249 57.320 56.100 -0.048 0.000 0.951 124 R CB -0.202 30.083 30.300 -0.025 0.000 0.851 124 R HN 0.281 nan 8.270 nan 0.000 0.434 125 E N -0.331 119.839 120.200 -0.050 0.000 2.110 125 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 125 E C 1.839 178.401 176.600 -0.064 0.000 0.988 125 E CA 1.394 57.766 56.400 -0.047 0.000 0.804 125 E CB -0.324 29.359 29.700 -0.028 0.000 0.745 125 E HN 0.469 nan 8.360 nan 0.000 0.458 126 H N 0.587 119.550 119.070 -0.178 0.000 2.333 126 H HA 0.040 4.596 4.556 -0.000 0.000 0.302 126 H C 2.197 177.379 175.328 -0.242 0.000 1.075 126 H CA 1.326 57.234 56.048 -0.233 0.000 1.348 126 H CB -0.355 29.181 29.762 -0.376 0.000 1.393 126 H HN 0.013 nan 8.280 nan 0.000 0.509 127 L N 0.431 121.450 121.223 -0.340 0.000 2.081 127 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 127 L C 2.396 179.113 176.870 -0.255 0.000 1.080 127 L CA 1.801 56.455 54.840 -0.310 0.000 0.754 127 L CB -0.390 41.581 42.059 -0.147 0.000 0.893 127 L HN 0.313 nan 8.230 nan 0.000 0.433 128 K N -0.645 119.644 120.400 -0.186 0.000 2.211 128 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 128 K C 1.947 178.455 176.600 -0.154 0.000 1.047 128 K CA 1.806 58.012 56.287 -0.135 0.000 0.935 128 K CB -0.300 32.145 32.500 -0.091 0.000 0.728 128 K HN 0.515 nan 8.250 nan 0.000 0.452 129 T N -1.142 113.276 114.554 -0.226 0.000 3.065 129 T HA 0.076 4.425 4.350 -0.000 0.000 0.252 129 T C 0.542 175.102 174.700 -0.233 0.000 1.099 129 T CA -0.423 61.560 62.100 -0.195 0.000 1.063 129 T CB -0.031 68.731 68.868 -0.176 0.000 0.948 129 T HN -0.025 nan 8.240 nan 0.000 0.506 130 L N 3.431 124.451 121.223 -0.338 0.000 2.410 130 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 130 L C -0.073 176.658 176.870 -0.232 0.000 1.144 130 L CA 0.055 54.670 54.840 -0.374 0.000 0.863 130 L CB 0.067 41.855 42.059 -0.453 0.000 1.140 130 L HN 0.517 nan 8.230 nan 0.000 0.463 131 E N 2.679 122.764 120.200 -0.191 0.000 2.456 131 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 131 E C -1.451 175.098 176.600 -0.085 0.000 1.034 131 E CA -1.037 55.300 56.400 -0.105 0.000 0.846 131 E CB 0.187 29.900 29.700 0.023 0.000 1.460 131 E HN 0.472 nan 8.360 nan 0.000 0.463 132 W N 1.728 123.017 121.300 -0.019 0.000 2.347 132 W HA 0.194 4.854 4.660 0.000 0.000 0.333 132 W C -1.854 174.685 176.519 0.033 0.000 1.383 132 W CA -0.371 56.977 57.345 0.004 0.000 1.283 132 W CB -0.278 29.181 29.460 -0.001 0.000 1.253 132 W HN 0.301 nan 8.180 nan 0.000 0.563 133 P HA 0.041 nan 4.420 nan 0.000 0.263 133 P C -0.384 177.039 177.300 0.205 0.000 1.175 133 P CA 0.077 63.305 63.100 0.212 0.000 0.761 133 P CB 0.439 32.252 31.700 0.189 0.000 0.794 134 A N 3.244 126.149 122.820 0.142 0.000 2.454 134 A HA 0.530 4.850 4.320 -0.000 0.000 0.260 134 A C 0.903 178.547 177.584 0.099 0.000 1.106 134 A CA 0.641 52.741 52.037 0.106 0.000 0.780 134 A CB -0.992 18.055 19.000 0.077 0.000 1.044 134 A HN 0.893 nan 8.150 nan 0.000 0.498 135 G N 2.280 111.133 108.800 0.088 0.000 2.755 135 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 135 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 135 G C -0.488 174.479 174.900 0.112 0.000 1.427 135 G CA -0.066 45.084 45.100 0.084 0.000 0.873 135 G HN 0.981 nan 8.290 nan 0.000 0.580 136 E N -0.046 120.222 120.200 0.114 0.000 2.280 136 E HA 0.641 4.991 4.350 -0.000 0.000 0.261 136 E C 0.912 177.613 176.600 0.168 0.000 1.088 136 E CA 0.202 56.696 56.400 0.157 0.000 0.915 136 E CB 1.205 31.002 29.700 0.160 0.000 1.141 136 E HN 2.164 nan 8.360 nan 0.000 0.433 137 G N -0.676 108.266 108.800 0.236 0.000 2.698 137 G HA2 0.119 4.079 3.960 -0.000 0.000 0.225 137 G HA3 0.119 4.079 3.960 -0.000 0.000 0.225 137 G C 0.461 175.447 174.900 0.144 0.000 1.345 137 G CA -0.175 45.087 45.100 0.269 0.000 0.871 137 G HN 1.280 nan 8.290 nan 0.000 0.540 138 G N -2.652 106.242 108.800 0.156 0.000 2.151 138 G HA2 0.039 3.999 3.960 -0.000 0.000 0.156 138 G HA3 0.039 3.999 3.960 -0.000 0.000 0.156 138 G C 0.795 175.683 174.900 -0.020 0.000 1.017 138 G CA 0.584 45.710 45.100 0.043 0.000 0.686 138 G HN 1.370 nan 8.290 nan 0.000 0.503 139 F N 0.747 120.709 119.950 0.019 0.000 2.234 139 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 139 F C 2.390 178.187 175.800 -0.006 0.000 1.087 139 F CA 1.591 59.590 58.000 -0.000 0.000 1.340 139 F CB -0.016 38.973 39.000 -0.018 0.000 1.031 139 F HN 0.334 nan 8.300 nan 0.000 0.500 140 D N 0.354 120.855 120.400 0.169 0.000 2.116 140 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 140 D C 2.216 178.540 176.300 0.040 0.000 0.998 140 D CA 1.652 55.703 54.000 0.086 0.000 0.836 140 D CB -0.073 40.769 40.800 0.070 0.000 0.951 140 D HN 0.112 nan 8.370 nan 0.000 0.449 141 R N -0.029 120.482 120.500 0.018 0.000 2.081 141 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 141 R C 2.490 178.768 176.300 -0.036 0.000 1.131 141 R CA 1.225 57.315 56.100 -0.016 0.000 0.960 141 R CB -0.465 29.815 30.300 -0.033 0.000 0.856 141 R HN 0.250 nan 8.270 nan 0.000 0.436 142 A N 1.495 124.279 122.820 -0.060 0.000 1.865 142 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 142 A C 2.430 179.998 177.584 -0.026 0.000 1.191 142 A CA 1.866 53.858 52.037 -0.075 0.000 0.623 142 A CB -0.860 18.053 19.000 -0.146 0.000 0.826 142 A HN 0.412 nan 8.150 nan 0.000 0.444 143 A N -0.229 122.599 122.820 0.013 0.000 1.884 143 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 143 A C 2.271 179.860 177.584 0.008 0.000 1.197 143 A CA 2.034 54.085 52.037 0.024 0.000 0.637 143 A CB -0.555 18.472 19.000 0.044 0.000 0.827 143 A HN 0.588 nan 8.150 nan 0.000 0.450 144 R N -0.938 119.564 120.500 0.002 0.000 2.075 144 R HA 0.007 4.346 4.340 -0.000 0.000 0.232 144 R C 2.386 178.680 176.300 -0.011 0.000 1.126 144 R CA 1.139 57.237 56.100 -0.003 0.000 0.963 144 R CB -0.411 29.886 30.300 -0.005 0.000 0.858 144 R HN 0.512 nan 8.270 nan 0.000 0.435 145 A N 1.452 124.259 122.820 -0.022 0.000 2.119 145 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 145 A C 2.041 179.611 177.584 -0.024 0.000 1.153 145 A CA 0.833 52.853 52.037 -0.028 0.000 0.692 145 A CB -0.552 18.420 19.000 -0.045 0.000 0.799 145 A HN 0.477 nan 8.150 nan 0.000 0.458 146 I N -4.100 116.458 120.570 -0.020 0.000 3.419 146 I HA 0.177 4.346 4.170 -0.000 0.000 0.286 146 I C 0.709 176.825 176.117 -0.001 0.000 1.268 146 I CA -0.145 61.147 61.300 -0.013 0.000 1.414 146 I CB -0.317 37.676 38.000 -0.011 0.000 1.074 146 I HN 0.077 nan 8.210 nan 0.000 0.457 147 M N 2.523 122.123 119.600 0.000 0.000 2.252 147 M HA 0.055 4.535 4.480 -0.000 0.000 0.329 147 M C 1.264 177.568 176.300 0.007 0.000 1.101 147 M CA 0.961 56.264 55.300 0.004 0.000 1.117 147 M CB 0.784 33.386 32.600 0.003 0.000 1.563 147 M HN 0.432 nan 8.290 nan 0.000 0.445 148 T N -3.224 111.336 114.554 0.009 0.000 3.409 148 T HA 0.074 4.423 4.350 -0.000 0.000 0.188 148 T C 1.348 176.053 174.700 0.008 0.000 0.929 148 T CA 0.445 62.551 62.100 0.011 0.000 1.184 148 T CB -0.403 68.474 68.868 0.015 0.000 1.570 148 T HN 0.704 nan 8.240 nan 0.000 0.367 149 T N 0.287 114.846 114.554 0.008 0.000 3.129 149 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 149 T C -0.178 174.524 174.700 0.004 0.000 1.117 149 T CA -0.270 61.833 62.100 0.005 0.000 1.034 149 T CB -1.077 67.793 68.868 0.005 0.000 0.968 149 T HN 0.398 nan 8.240 nan 0.000 0.526 150 D N 2.621 123.024 120.400 0.005 0.000 2.472 150 D HA 0.177 4.816 4.640 -0.000 0.000 0.237 150 D C 1.469 177.771 176.300 0.003 0.000 1.141 150 D CA 0.846 54.849 54.000 0.004 0.000 0.875 150 D CB 1.035 41.838 40.800 0.005 0.000 1.192 150 D HN 0.382 nan 8.370 nan 0.000 0.450 151 T N -0.885 113.670 114.554 0.003 0.000 3.044 151 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 151 T C 0.536 175.237 174.700 0.002 0.000 1.081 151 T CA -0.229 61.872 62.100 0.002 0.000 1.040 151 T CB 0.059 68.928 68.868 0.001 0.000 0.962 151 T HN 0.551 nan 8.240 nan 0.000 0.506 152 R N 0.286 120.787 120.500 0.003 0.000 2.707 152 R HA 0.658 4.998 4.340 -0.000 0.000 0.272 152 R C -3.366 172.937 176.300 0.005 0.000 1.011 152 R CA -2.270 53.832 56.100 0.003 0.000 0.893 152 R CB 0.453 30.755 30.300 0.003 0.000 1.233 152 R HN -0.093 nan 8.270 nan 0.000 0.464 153 P HA 0.115 nan 4.420 nan 0.000 0.272 153 P C -1.243 176.063 177.300 0.010 0.000 1.223 153 P CA -0.347 62.759 63.100 0.010 0.000 0.784 153 P CB 0.712 32.419 31.700 0.013 0.000 0.923 154 K N 1.637 122.044 120.400 0.012 0.000 2.502 154 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 154 K C -0.393 176.216 176.600 0.014 0.000 0.947 154 K CA -0.499 55.793 56.287 0.009 0.000 0.834 154 K CB 2.268 34.771 32.500 0.006 0.000 1.112 154 K HN 0.471 nan 8.250 nan 0.000 0.427 155 E N 2.494 122.699 120.200 0.008 0.000 2.366 155 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 155 E C -2.004 174.587 176.600 -0.015 0.000 0.923 155 E CA -0.913 55.491 56.400 0.007 0.000 0.761 155 E CB 2.660 32.375 29.700 0.024 0.000 1.231 155 E HN 0.264 nan 8.360 nan 0.000 0.443 156 V N 3.461 123.352 119.914 -0.038 0.000 3.048 156 V HA 0.621 4.741 4.120 -0.000 0.000 0.303 156 V C -1.782 174.259 176.094 -0.088 0.000 1.214 156 V CA -0.534 61.734 62.300 -0.052 0.000 0.984 156 V CB 2.242 34.039 31.823 -0.044 0.000 1.054 156 V HN 0.696 nan 8.190 nan 0.000 0.430 157 R N 3.419 123.870 120.500 -0.082 0.000 2.538 157 R HA 0.800 5.139 4.340 -0.000 0.000 0.292 157 R C -1.931 174.323 176.300 -0.077 0.000 1.008 157 R CA -0.476 55.563 56.100 -0.103 0.000 0.896 157 R CB 2.305 32.550 30.300 -0.092 0.000 1.187 157 R HN 0.553 nan 8.270 nan 0.000 0.440 158 V N 1.373 121.238 119.914 -0.083 0.000 2.789 158 V HA 0.392 4.512 4.120 -0.000 0.000 0.311 158 V C -0.196 175.864 176.094 -0.057 0.000 1.073 158 V CA -0.879 61.385 62.300 -0.060 0.000 0.921 158 V CB 2.352 34.143 31.823 -0.054 0.000 1.009 158 V HN 0.709 nan 8.190 nan 0.000 0.426 159 S N 2.536 118.212 115.700 -0.040 0.000 2.508 159 S HA 0.787 5.257 4.470 -0.000 0.000 0.284 159 S C -0.443 174.142 174.600 -0.025 0.000 1.192 159 S CA -0.593 57.588 58.200 -0.031 0.000 1.070 159 S CB 1.490 64.676 63.200 -0.023 0.000 1.004 159 S HN 0.726 nan 8.310 nan 0.000 0.493 160 V N -0.004 119.898 119.914 -0.020 0.000 2.612 160 V HA 0.742 4.862 4.120 -0.000 0.000 0.301 160 V C 0.715 176.804 176.094 -0.008 0.000 1.059 160 V CA -0.717 61.574 62.300 -0.014 0.000 0.886 160 V CB 0.601 32.414 31.823 -0.015 0.000 1.007 160 V HN 1.122 nan 8.190 nan 0.000 0.426 161 G N 2.254 111.051 108.800 -0.005 0.000 2.296 161 G HA2 0.095 4.055 3.960 -0.000 0.000 0.282 161 G HA3 0.095 4.055 3.960 -0.000 0.000 0.282 161 G C 1.362 176.263 174.900 0.001 0.000 1.014 161 G CA 1.264 46.363 45.100 -0.002 0.000 0.812 161 G HN 2.736 nan 8.290 nan 0.000 0.508 162 G N -2.589 106.211 108.800 -0.000 0.000 2.195 162 G HA2 0.208 4.167 3.960 -0.000 0.000 0.246 162 G HA3 0.208 4.167 3.960 -0.000 0.000 0.246 162 G C 0.713 175.617 174.900 0.006 0.000 0.984 162 G CA 1.174 46.276 45.100 0.003 0.000 0.633 162 G HN 2.243 nan 8.290 nan 0.000 0.525 163 A N -0.617 122.206 122.820 0.005 0.000 2.269 163 A HA 0.912 5.232 4.320 -0.000 0.000 0.327 163 A C 0.229 177.810 177.584 -0.006 0.000 1.112 163 A CA 0.599 52.642 52.037 0.009 0.000 0.865 163 A CB 1.192 20.200 19.000 0.015 0.000 1.227 163 A HN 0.724 nan 8.150 nan 0.000 0.498 164 T N 0.583 115.130 114.554 -0.011 0.000 2.863 164 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 164 T C -1.200 173.450 174.700 -0.083 0.000 1.009 164 T CA -0.194 61.878 62.100 -0.047 0.000 0.989 164 T CB 1.202 70.040 68.868 -0.051 0.000 1.004 164 T HN 0.706 nan 8.240 nan 0.000 0.455 165 L N 3.749 124.901 121.223 -0.118 0.000 2.376 165 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 165 L C -1.474 175.261 176.870 -0.224 0.000 0.987 165 L CA -0.535 54.209 54.840 -0.161 0.000 0.828 165 L CB 1.519 43.514 42.059 -0.106 0.000 1.249 165 L HN 0.460 nan 8.230 nan 0.000 0.409 166 V N 4.258 123.959 119.914 -0.356 0.000 2.540 166 V HA 0.905 5.025 4.120 -0.000 0.000 0.302 166 V C 0.354 176.251 176.094 -0.328 0.000 1.035 166 V CA -0.159 61.881 62.300 -0.434 0.000 0.873 166 V CB 1.649 32.930 31.823 -0.902 0.000 0.992 166 V HN 0.945 nan 8.190 nan 0.000 0.428 167 G N 4.308 112.997 108.800 -0.186 0.000 2.542 167 G HA2 0.814 4.774 3.960 -0.000 0.000 0.311 167 G HA3 0.814 4.774 3.960 -0.000 0.000 0.311 167 G C -1.108 173.778 174.900 -0.024 0.000 1.298 167 G CA -0.631 44.415 45.100 -0.089 0.000 0.973 167 G HN 0.890 nan 8.290 nan 0.000 0.487 168 I N -0.757 119.832 120.570 0.032 0.000 2.740 168 I HA 0.970 5.140 4.170 -0.000 0.000 0.303 168 I C -0.173 175.959 176.117 0.025 0.000 1.044 168 I CA -1.303 60.025 61.300 0.047 0.000 1.064 168 I CB 2.544 40.604 38.000 0.101 0.000 1.249 168 I HN 0.729 nan 8.210 nan 0.000 0.433 169 A N 3.881 126.712 122.820 0.017 0.000 2.566 169 A HA 0.879 5.199 4.320 -0.000 0.000 0.292 169 A C -1.292 176.299 177.584 0.011 0.000 1.112 169 A CA -0.623 51.420 52.037 0.011 0.000 0.707 169 A CB 2.097 21.098 19.000 0.003 0.000 1.302 169 A HN 0.866 nan 8.150 nan 0.000 0.409 170 K N 0.282 120.688 120.400 0.011 0.000 2.533 170 K HA 0.736 5.056 4.320 -0.000 0.000 0.272 170 K C -0.689 175.917 176.600 0.011 0.000 0.985 170 K CA 0.238 56.531 56.287 0.010 0.000 0.876 170 K CB 1.746 34.252 32.500 0.011 0.000 1.452 170 K HN 2.569 nan 8.250 nan 0.000 0.439 171 G N 0.688 109.494 108.800 0.010 0.000 3.084 171 G HA2 0.078 4.038 3.960 -0.000 0.000 0.543 171 G HA3 0.078 4.038 3.960 -0.000 0.000 0.543 171 G C -0.346 174.558 174.900 0.007 0.000 1.239 171 G CA -0.199 44.907 45.100 0.010 0.000 1.190 171 G HN 1.172 nan 8.290 nan 0.000 0.549 172 V N 0.020 119.938 119.914 0.006 0.000 3.330 172 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 172 V C 0.870 176.966 176.094 0.004 0.000 1.481 172 V CA 0.966 63.269 62.300 0.004 0.000 1.068 172 V CB 0.523 32.348 31.823 0.003 0.000 0.935 172 V HN 1.964 nan 8.190 nan 0.000 0.453 173 G N -1.176 107.627 108.800 0.005 0.000 2.695 173 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 173 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 173 G C -0.287 174.616 174.900 0.005 0.000 1.410 173 G CA -0.713 44.389 45.100 0.003 0.000 0.844 173 G HN 0.570 nan 8.290 nan 0.000 0.478 174 M N -0.481 119.120 119.600 0.003 0.000 2.303 174 M HA -0.165 4.315 4.480 -0.000 0.000 0.189 174 M C -1.333 174.972 176.300 0.008 0.000 0.688 174 M CA 0.352 55.654 55.300 0.004 0.000 0.479 174 M CB -0.787 31.815 32.600 0.004 0.000 1.094 174 M HN 0.390 nan 8.290 nan 0.000 0.907 175 L N 1.683 122.910 121.223 0.007 0.000 2.462 175 L HA 0.468 4.808 4.340 -0.000 0.000 0.255 175 L C -0.435 176.439 176.870 0.007 0.000 1.076 175 L CA 0.113 54.958 54.840 0.008 0.000 0.920 175 L CB 1.298 43.361 42.059 0.006 0.000 1.214 175 L HN 0.376 nan 8.230 nan 0.000 0.472 176 E N 4.213 124.418 120.200 0.009 0.000 2.761 176 E HA 0.390 4.739 4.350 -0.000 0.000 0.266 176 E C -2.424 174.182 176.600 0.011 0.000 1.097 176 E CA -1.434 54.971 56.400 0.008 0.000 0.773 176 E CB 0.975 30.679 29.700 0.007 0.000 1.453 176 E HN 0.305 nan 8.360 nan 0.000 0.388 177 P HA 0.177 nan 4.420 nan 0.000 0.268 177 P C -0.959 176.346 177.300 0.010 0.000 1.204 177 P CA -0.054 63.053 63.100 0.012 0.000 0.768 177 P CB 0.644 32.347 31.700 0.005 0.000 0.842 178 D N 2.531 122.941 120.400 0.016 0.000 2.517 178 D HA 0.261 4.901 4.640 -0.000 0.000 0.263 178 D C -0.997 175.315 176.300 0.020 0.000 1.233 178 D CA -0.191 53.818 54.000 0.015 0.000 0.849 178 D CB -0.065 40.747 40.800 0.020 0.000 1.261 178 D HN 0.167 nan 8.370 nan 0.000 0.516 179 M N 1.548 121.151 119.600 0.004 0.000 2.404 179 M HA 0.840 5.319 4.480 -0.000 0.000 0.338 179 M C -0.252 176.036 176.300 -0.019 0.000 1.150 179 M CA -0.724 54.575 55.300 -0.002 0.000 1.016 179 M CB 2.187 34.763 32.600 -0.041 0.000 1.672 179 M HN 0.300 nan 8.290 nan 0.000 0.448 180 A N 0.000 122.817 122.820 -0.004 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 180 A CB 0.000 19.011 19.000 0.018 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486