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 2v4i_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 0.000 174.826 174.700 0.211 0.000 1.109 8 T CA 0.000 62.212 62.100 0.186 0.000 1.349 8 T CB 0.000 68.943 68.868 0.124 0.000 0.612 9 P HA 0.514 nan 4.420 nan 0.000 0.281 9 P C -0.319 177.232 177.300 0.419 0.000 1.252 9 P CA -0.413 62.919 63.100 0.386 0.000 0.778 9 P CB 0.481 32.472 31.700 0.485 0.000 0.895 10 R N 2.221 122.878 120.500 0.260 0.000 2.570 10 R HA 0.307 4.647 4.340 -0.001 0.000 0.277 10 R C 1.430 177.719 176.300 -0.019 0.000 1.039 10 R CA 0.617 56.787 56.100 0.118 0.000 1.065 10 R CB -1.064 29.271 30.300 0.059 0.000 0.964 10 R HN 0.878 nan 8.270 nan 0.000 0.428 11 G N 2.028 110.787 108.800 -0.069 0.000 2.221 11 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.265 11 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.265 11 G C -0.553 174.087 174.900 -0.433 0.000 1.041 11 G CA -0.073 44.896 45.100 -0.219 0.000 0.807 11 G HN 0.427 nan 8.290 nan 0.000 0.502 12 F N -0.086 119.924 119.950 0.099 0.000 2.496 12 F HA 0.564 5.091 4.527 -0.000 0.000 0.341 12 F C 0.598 176.375 175.800 -0.038 0.000 1.134 12 F CA -0.894 57.153 58.000 0.077 0.000 0.968 12 F CB 1.766 40.871 39.000 0.175 0.000 1.205 12 F HN 0.313 nan 8.300 nan 0.000 0.436 13 V N 1.095 121.093 119.914 0.140 0.000 2.973 13 V HA 0.874 4.994 4.120 -0.001 0.000 0.314 13 V C -0.655 175.398 176.094 -0.068 0.000 1.066 13 V CA -0.877 61.449 62.300 0.044 0.000 1.021 13 V CB 1.881 33.787 31.823 0.138 0.000 1.076 13 V HN 0.360 nan 8.190 nan 0.000 0.462 14 V N 2.281 122.138 119.914 -0.095 0.000 2.488 14 V HA 0.392 4.512 4.120 -0.001 0.000 0.293 14 V C -0.734 175.361 176.094 0.001 0.000 1.027 14 V CA -0.385 61.852 62.300 -0.106 0.000 0.862 14 V CB 1.097 32.779 31.823 -0.235 0.000 1.008 14 V HN 1.199 nan 8.190 nan 0.000 0.428 15 H N 3.239 122.284 119.070 -0.041 0.000 2.467 15 H HA 0.798 5.354 4.556 -0.001 0.000 0.331 15 H C -0.078 175.280 175.328 0.050 0.000 1.120 15 H CA 0.396 56.452 56.048 0.013 0.000 1.270 15 H CB 1.721 31.497 29.762 0.023 0.000 1.466 15 H HN 0.776 nan 8.280 nan 0.000 0.504 16 T N 2.443 116.618 114.554 -0.631 0.000 3.041 16 T HA 0.752 5.102 4.350 -0.001 0.000 0.321 16 T C -1.383 173.070 174.700 -0.413 0.000 1.184 16 T CA -0.200 61.680 62.100 -0.367 0.000 1.050 16 T CB 1.088 69.864 68.868 -0.153 0.000 1.159 16 T HN 1.075 nan 8.240 nan 0.000 0.469 17 A N 3.330 126.026 122.820 -0.208 0.000 2.590 17 A HA 0.775 5.094 4.320 -0.001 0.000 0.296 17 A C -3.425 174.050 177.584 -0.182 0.000 1.050 17 A CA -1.368 50.551 52.037 -0.196 0.000 0.697 17 A CB 1.076 19.949 19.000 -0.211 0.000 1.277 17 A HN 0.641 nan 8.150 nan 0.000 0.411 18 P HA 0.334 nan 4.420 nan 0.000 0.271 18 P C 0.286 177.455 177.300 -0.218 0.000 1.226 18 P CA 0.213 63.234 63.100 -0.131 0.000 0.765 18 P CB 0.958 32.606 31.700 -0.086 0.000 0.835 19 V N 2.086 121.907 119.914 -0.154 0.000 3.432 19 V HA 0.306 4.425 4.120 -0.001 0.000 0.298 19 V C 1.422 177.478 176.094 -0.064 0.000 1.464 19 V CA 0.505 62.703 62.300 -0.171 0.000 1.046 19 V CB -0.204 31.507 31.823 -0.186 0.000 0.887 19 V HN 0.828 nan 8.190 nan 0.000 0.441 20 G N 1.173 109.953 108.800 -0.032 0.000 2.149 20 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.235 20 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.235 20 G C 0.585 175.499 174.900 0.023 0.000 1.018 20 G CA 0.482 45.579 45.100 -0.006 0.000 0.728 20 G HN 0.452 nan 8.290 nan 0.000 0.508 21 L N -0.541 120.706 121.223 0.040 0.000 2.450 21 L HA 0.358 4.698 4.340 -0.001 0.000 0.224 21 L C 1.591 178.495 176.870 0.057 0.000 1.149 21 L CA 1.563 56.448 54.840 0.075 0.000 0.816 21 L CB -0.169 41.949 42.059 0.098 0.000 0.932 21 L HN 0.817 nan 8.230 nan 0.000 0.449 22 A N -1.814 121.027 122.820 0.035 0.000 2.547 22 A HA 0.513 4.832 4.320 -0.001 0.000 0.297 22 A C -0.512 177.080 177.584 0.014 0.000 1.056 22 A CA -0.112 51.940 52.037 0.025 0.000 0.688 22 A CB 0.535 19.549 19.000 0.023 0.000 1.282 22 A HN 0.062 nan 8.150 nan 0.000 0.400 23 D N 1.461 121.867 120.400 0.011 0.000 2.671 23 D HA 0.393 5.032 4.640 -0.001 0.000 0.228 23 D C 0.093 176.395 176.300 0.003 0.000 1.102 23 D CA 0.466 54.470 54.000 0.006 0.000 1.044 23 D CB -0.334 40.470 40.800 0.007 0.000 1.113 23 D HN 0.578 nan 8.370 nan 0.000 0.480 24 D N -2.114 118.286 120.400 0.000 0.000 2.525 24 D HA 0.233 4.873 4.640 -0.001 0.000 0.231 24 D C 1.586 177.882 176.300 -0.006 0.000 1.216 24 D CA 0.688 54.687 54.000 -0.002 0.000 0.813 24 D CB -0.216 40.584 40.800 0.000 0.000 1.108 24 D HN 0.752 nan 8.370 nan 0.000 0.524 25 G N 0.799 109.594 108.800 -0.010 0.000 2.189 25 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.267 25 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.267 25 G C 0.403 175.291 174.900 -0.020 0.000 0.975 25 G CA 0.258 45.348 45.100 -0.016 0.000 0.644 25 G HN 0.512 nan 8.290 nan 0.000 0.537 26 R N 0.931 121.422 120.500 -0.015 0.000 2.641 26 R HA 0.246 4.586 4.340 -0.001 0.000 0.269 26 R C -0.575 175.712 176.300 -0.022 0.000 1.074 26 R CA -0.387 55.703 56.100 -0.015 0.000 1.133 26 R CB 0.123 30.418 30.300 -0.007 0.000 1.029 26 R HN 0.121 nan 8.270 nan 0.000 0.488 27 D N 2.376 122.760 120.400 -0.026 0.000 2.389 27 D HA -0.022 4.617 4.640 -0.001 0.000 0.263 27 D C 0.342 176.636 176.300 -0.010 0.000 1.255 27 D CA 0.563 54.545 54.000 -0.031 0.000 0.914 27 D CB 0.644 41.421 40.800 -0.039 0.000 1.116 27 D HN 0.420 nan 8.370 nan 0.000 0.502 28 D N 1.323 121.728 120.400 0.009 0.000 2.527 28 D HA 0.039 4.679 4.640 -0.001 0.000 0.224 28 D C -0.276 176.063 176.300 0.065 0.000 1.217 28 D CA -0.451 53.566 54.000 0.029 0.000 0.819 28 D CB -0.509 40.309 40.800 0.031 0.000 1.061 28 D HN 0.239 nan 8.370 nan 0.000 0.515 29 F N 1.243 121.138 119.950 -0.092 0.000 2.499 29 F HA 0.561 5.087 4.527 -0.001 0.000 0.333 29 F C -1.139 174.647 175.800 -0.024 0.000 1.138 29 F CA -0.179 57.779 58.000 -0.070 0.000 0.945 29 F CB 1.998 40.920 39.000 -0.130 0.000 1.181 29 F HN -0.303 nan 8.300 nan 0.000 0.435 30 T N 5.351 119.779 114.554 -0.210 0.000 2.893 30 T HA 0.688 5.037 4.350 -0.001 0.000 0.293 30 T C -1.264 173.393 174.700 -0.071 0.000 1.027 30 T CA -0.641 61.438 62.100 -0.035 0.000 0.988 30 T CB 2.026 70.862 68.868 -0.053 0.000 1.043 30 T HN 0.294 nan 8.240 nan 0.000 0.461 31 V N 3.302 123.295 119.914 0.133 0.000 2.638 31 V HA 0.659 4.778 4.120 -0.001 0.000 0.306 31 V C -0.969 175.144 176.094 0.033 0.000 1.052 31 V CA -0.918 61.406 62.300 0.040 0.000 0.885 31 V CB 1.852 33.689 31.823 0.024 0.000 0.999 31 V HN 0.731 nan 8.190 nan 0.000 0.424 32 L N 3.900 125.129 121.223 0.010 0.000 2.346 32 L HA 1.022 5.361 4.340 -0.001 0.000 0.276 32 L C -0.190 176.715 176.870 0.059 0.000 1.006 32 L CA -0.143 54.719 54.840 0.036 0.000 0.817 32 L CB 1.601 43.712 42.059 0.087 0.000 1.272 32 L HN 0.922 nan 8.230 nan 0.000 0.421 33 A N 2.659 125.537 122.820 0.097 0.000 2.547 33 A HA 0.654 4.974 4.320 -0.001 0.000 0.297 33 A C -1.150 176.584 177.584 0.250 0.000 1.056 33 A CA -0.418 51.691 52.037 0.119 0.000 0.688 33 A CB 1.615 20.532 19.000 -0.138 0.000 1.282 33 A HN 0.694 nan 8.150 nan 0.000 0.400 34 S N 0.661 116.489 115.700 0.215 0.000 2.489 34 S HA 0.364 4.833 4.470 -0.001 0.000 0.277 34 S C 1.538 176.220 174.600 0.137 0.000 1.230 34 S CA 0.319 58.477 58.200 -0.071 0.000 1.053 34 S CB 0.288 63.347 63.200 -0.235 0.000 0.955 34 S HN 1.419 nan 8.310 nan 0.000 0.488 35 T N 2.800 117.404 114.554 0.084 0.000 2.977 35 T HA 0.148 4.497 4.350 -0.001 0.000 0.271 35 T C 0.655 175.302 174.700 -0.088 0.000 1.105 35 T CA 0.716 62.817 62.100 0.002 0.000 1.116 35 T CB -0.241 68.555 68.868 -0.120 0.000 0.878 35 T HN 0.731 nan 8.240 nan 0.000 0.509 36 A N 1.657 124.421 122.820 -0.094 0.000 2.356 36 A HA 0.741 5.060 4.320 -0.001 0.000 0.323 36 A C -2.873 174.693 177.584 -0.029 0.000 1.119 36 A CA -2.519 49.470 52.037 -0.081 0.000 0.790 36 A CB 0.986 19.919 19.000 -0.111 0.000 1.273 36 A HN 0.092 nan 8.150 nan 0.000 0.452 37 P HA 0.303 nan 4.420 nan 0.000 0.265 37 P C -0.552 176.766 177.300 0.030 0.000 1.187 37 P CA 0.637 63.753 63.100 0.025 0.000 0.766 37 P CB 0.749 32.460 31.700 0.018 0.000 0.820 38 A N 1.875 124.733 122.820 0.063 0.000 2.515 38 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 38 A C -0.382 177.256 177.584 0.089 0.000 1.059 38 A CA -0.494 51.598 52.037 0.091 0.000 0.698 38 A CB 0.872 19.965 19.000 0.156 0.000 1.289 38 A HN 0.493 nan 8.150 nan 0.000 0.404 39 T N -0.377 114.228 114.554 0.085 0.000 2.851 39 T HA 0.492 4.841 4.350 -0.001 0.000 0.298 39 T C -0.088 174.662 174.700 0.082 0.000 0.977 39 T CA -0.461 61.682 62.100 0.072 0.000 1.126 39 T CB 1.089 69.992 68.868 0.057 0.000 0.916 39 T HN 1.348 nan 8.240 nan 0.000 0.529 40 V N 2.582 122.540 119.914 0.074 0.000 2.628 40 V HA 0.689 4.808 4.120 -0.001 0.000 0.306 40 V C -0.565 175.559 176.094 0.049 0.000 1.045 40 V CA -0.479 61.863 62.300 0.071 0.000 0.905 40 V CB 2.126 34.002 31.823 0.088 0.000 0.997 40 V HN 1.159 nan 8.190 nan 0.000 0.436 41 S N 4.593 120.308 115.700 0.024 0.000 2.536 41 S HA 0.977 5.446 4.470 -0.001 0.000 0.298 41 S C -0.528 174.042 174.600 -0.049 0.000 1.083 41 S CA -0.216 57.982 58.200 -0.003 0.000 0.995 41 S CB 1.746 64.935 63.200 -0.017 0.000 1.058 41 S HN 1.494 nan 8.310 nan 0.000 0.488 42 A N 1.397 124.160 122.820 -0.096 0.000 2.577 42 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 42 A C -1.070 176.229 177.584 -0.475 0.000 1.060 42 A CA -0.836 51.016 52.037 -0.308 0.000 0.697 42 A CB 0.951 19.829 19.000 -0.202 0.000 1.281 42 A HN 1.394 nan 8.150 nan 0.000 0.402 43 V N -0.941 118.515 119.914 -0.763 0.000 2.876 43 V HA 0.997 5.116 4.120 -0.001 0.000 0.312 43 V C -0.993 174.595 176.094 -0.843 0.000 1.085 43 V CA -1.000 60.947 62.300 -0.587 0.000 0.945 43 V CB 1.273 32.948 31.823 -0.247 0.000 1.017 43 V HN 0.857 nan 8.190 nan 0.000 0.428 44 F N -0.040 119.913 119.950 0.005 0.000 2.620 44 F HA 0.745 5.272 4.527 -0.001 0.000 0.320 44 F C 0.804 176.608 175.800 0.007 0.000 1.069 44 F CA -0.728 57.276 58.000 0.006 0.000 0.953 44 F CB 1.847 40.852 39.000 0.008 0.000 1.322 44 F HN 0.778 nan 8.300 nan 0.000 0.479 45 T N 0.035 114.713 114.554 0.206 0.000 2.785 45 T HA 0.089 4.439 4.350 -0.001 0.000 0.341 45 T C 0.744 175.513 174.700 0.116 0.000 1.093 45 T CA 0.433 62.606 62.100 0.122 0.000 1.103 45 T CB 0.357 69.285 68.868 0.100 0.000 1.011 45 T HN 0.710 nan 8.240 nan 0.000 0.549 46 R N 1.010 121.558 120.500 0.079 0.000 2.600 46 R HA 0.239 4.578 4.340 -0.001 0.000 0.392 46 R C 0.565 176.896 176.300 0.052 0.000 1.032 46 R CA -0.253 55.884 56.100 0.062 0.000 1.139 46 R CB 0.408 30.739 30.300 0.052 0.000 1.400 46 R HN 0.628 nan 8.270 nan 0.000 0.566 47 S N 0.736 116.474 115.700 0.064 0.000 2.553 47 S HA -0.084 4.386 4.470 -0.001 0.000 0.293 47 S C 1.306 175.946 174.600 0.067 0.000 1.296 47 S CA 0.160 58.408 58.200 0.079 0.000 1.046 47 S CB 0.558 63.819 63.200 0.101 0.000 0.810 47 S HN 0.288 nan 8.310 nan 0.000 0.505 48 R N 2.599 123.150 120.500 0.084 0.000 2.299 48 R HA 0.060 4.400 4.340 -0.001 0.000 0.197 48 R C 0.416 176.678 176.300 -0.064 0.000 0.971 48 R CA 0.713 56.820 56.100 0.013 0.000 1.030 48 R CB -0.249 30.065 30.300 0.024 0.000 0.932 48 R HN 0.682 nan 8.270 nan 0.000 0.477 49 F N 0.693 120.640 119.950 -0.005 0.000 2.668 49 F HA 0.340 4.866 4.527 -0.001 0.000 0.301 49 F C 0.712 176.505 175.800 -0.011 0.000 1.106 49 F CA -0.650 57.344 58.000 -0.009 0.000 1.289 49 F CB 0.403 39.397 39.000 -0.009 0.000 1.006 49 F HN -0.150 nan 8.300 nan 0.000 0.535 50 A N 1.043 123.920 122.820 0.094 0.000 2.561 50 A HA 0.378 4.697 4.320 -0.001 0.000 0.251 50 A C 1.084 178.682 177.584 0.024 0.000 1.062 50 A CA 0.617 52.687 52.037 0.055 0.000 0.761 50 A CB -0.575 18.439 19.000 0.024 0.000 0.986 50 A HN 0.407 nan 8.150 nan 0.000 0.510 51 G N 2.850 111.668 108.800 0.029 0.000 2.651 51 G HA2 0.418 4.378 3.960 -0.001 0.000 0.260 51 G HA3 0.418 4.378 3.960 -0.001 0.000 0.260 51 G C -1.332 173.555 174.900 -0.022 0.000 1.216 51 G CA -0.855 44.249 45.100 0.007 0.000 0.913 51 G HN 0.466 nan 8.290 nan 0.000 0.535 52 P HA -0.120 nan 4.420 nan 0.000 0.216 52 P C 2.221 179.498 177.300 -0.039 0.000 1.153 52 P CA 1.766 64.846 63.100 -0.034 0.000 0.858 52 P CB 0.083 31.769 31.700 -0.023 0.000 0.789 53 S N -0.475 115.213 115.700 -0.019 0.000 2.380 53 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 53 S C 2.030 176.577 174.600 -0.089 0.000 1.043 53 S CA 1.592 59.781 58.200 -0.020 0.000 1.038 53 S CB -1.500 61.715 63.200 0.024 0.000 0.872 53 S HN -0.025 nan 8.310 nan 0.000 0.456 54 V N 1.616 121.469 119.914 -0.103 0.000 2.287 54 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 54 V C 2.362 178.251 176.094 -0.342 0.000 1.053 54 V CA 1.593 63.755 62.300 -0.231 0.000 1.027 54 V CB -0.896 30.859 31.823 -0.114 0.000 0.646 54 V HN 0.367 nan 8.190 nan 0.000 0.447 55 V N 0.048 119.845 119.914 -0.194 0.000 2.255 55 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 55 V C 2.311 178.300 176.094 -0.175 0.000 1.051 55 V CA 2.305 64.504 62.300 -0.167 0.000 1.018 55 V CB -0.705 31.059 31.823 -0.099 0.000 0.641 55 V HN 0.452 nan 8.190 nan 0.000 0.445 56 L N -0.828 120.313 121.223 -0.138 0.000 2.017 56 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 56 L C 2.731 179.518 176.870 -0.139 0.000 1.073 56 L CA 1.675 56.454 54.840 -0.102 0.000 0.745 56 L CB -1.013 41.012 42.059 -0.056 0.000 0.894 56 L HN 0.364 nan 8.230 nan 0.000 0.432 57 C N -0.057 119.111 119.300 -0.220 0.000 2.398 57 C HA -0.188 4.272 4.460 -0.001 0.000 0.276 57 C C 2.989 177.790 174.990 -0.316 0.000 1.222 57 C CA 0.797 59.659 59.018 -0.260 0.000 1.746 57 C CB -1.057 26.426 27.740 -0.430 0.000 2.039 57 C HN 0.436 nan 8.230 nan 0.000 0.470 58 R N 0.698 120.866 120.500 -0.554 0.000 2.115 58 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 58 R C 2.111 178.361 176.300 -0.082 0.000 1.133 58 R CA 1.993 57.918 56.100 -0.290 0.000 0.935 58 R CB -0.590 29.557 30.300 -0.256 0.000 0.853 58 R HN 0.685 nan 8.270 nan 0.000 0.433 59 E N 0.397 120.544 120.200 -0.087 0.000 2.048 59 E HA -0.237 4.113 4.350 -0.001 0.000 0.202 59 E C 2.022 178.619 176.600 -0.004 0.000 1.021 59 E CA 1.506 57.886 56.400 -0.034 0.000 0.825 59 E CB -0.264 29.414 29.700 -0.037 0.000 0.756 59 E HN 0.413 nan 8.360 nan 0.000 0.454 60 A N 1.029 123.845 122.820 -0.006 0.000 2.076 60 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 60 A C 2.309 179.927 177.584 0.057 0.000 1.160 60 A CA 1.531 53.583 52.037 0.025 0.000 0.653 60 A CB -0.516 18.500 19.000 0.026 0.000 0.801 60 A HN 0.257 nan 8.150 nan 0.000 0.455 61 V N -4.328 115.633 119.914 0.079 0.000 3.621 61 V HA 0.517 4.637 4.120 -0.001 0.000 0.285 61 V C 1.890 178.035 176.094 0.085 0.000 1.346 61 V CA 0.646 63.013 62.300 0.111 0.000 1.104 61 V CB -0.768 31.173 31.823 0.196 0.000 0.913 61 V HN 0.421 nan 8.190 nan 0.000 0.432 62 A N 2.682 125.538 122.820 0.059 0.000 1.851 62 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 62 A C 1.922 179.531 177.584 0.042 0.000 1.195 62 A CA 2.306 54.371 52.037 0.046 0.000 0.622 62 A CB -0.943 18.075 19.000 0.029 0.000 0.831 62 A HN 0.772 nan 8.150 nan 0.000 0.444 63 D N -1.963 118.460 120.400 0.039 0.000 2.348 63 D HA 0.218 4.858 4.640 -0.001 0.000 0.216 63 D C 1.226 177.549 176.300 0.039 0.000 0.970 63 D CA 1.229 55.249 54.000 0.035 0.000 0.889 63 D CB -0.730 40.089 40.800 0.031 0.000 0.912 63 D HN 1.069 nan 8.370 nan 0.000 0.524 64 G N -0.475 108.354 108.800 0.048 0.000 2.141 64 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.242 64 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.242 64 G C -0.028 174.904 174.900 0.054 0.000 0.982 64 G CA 0.195 45.325 45.100 0.050 0.000 0.662 64 G HN 0.592 nan 8.290 nan 0.000 0.527 65 Q N 0.012 119.846 119.800 0.055 0.000 2.325 65 Q HA 0.805 5.145 4.340 -0.001 0.000 0.270 65 Q C -0.225 175.814 176.000 0.066 0.000 1.020 65 Q CA 0.542 56.379 55.803 0.057 0.000 0.785 65 Q CB 1.748 30.514 28.738 0.047 0.000 1.259 65 Q HN 1.526 nan 8.270 nan 0.000 0.452 66 A N 3.345 126.211 122.820 0.078 0.000 2.599 66 A HA 0.633 4.953 4.320 -0.001 0.000 0.294 66 A C -0.835 176.813 177.584 0.107 0.000 1.055 66 A CA -0.579 51.510 52.037 0.087 0.000 0.683 66 A CB 1.310 20.365 19.000 0.092 0.000 1.278 66 A HN 0.779 nan 8.150 nan 0.000 0.412 67 R N 0.075 120.642 120.500 0.112 0.000 2.492 67 R HA 0.358 4.698 4.340 -0.001 0.000 0.219 67 R C 0.875 177.270 176.300 0.159 0.000 0.886 67 R CA 0.722 56.906 56.100 0.141 0.000 1.003 67 R CB 1.449 31.831 30.300 0.137 0.000 1.345 67 R HN 0.963 nan 8.270 nan 0.000 0.631 68 G N -0.125 108.741 108.800 0.110 0.000 2.921 68 G HA2 0.553 4.513 3.960 -0.001 0.000 0.291 68 G HA3 0.553 4.513 3.960 -0.001 0.000 0.291 68 G C -1.759 173.178 174.900 0.062 0.000 1.370 68 G CA -0.313 44.838 45.100 0.085 0.000 0.847 68 G HN -0.051 nan 8.290 nan 0.000 0.532 69 V N -0.645 119.289 119.914 0.032 0.000 2.823 69 V HA 0.577 4.697 4.120 -0.001 0.000 0.296 69 V C -1.284 174.788 176.094 -0.036 0.000 1.250 69 V CA -0.702 61.607 62.300 0.014 0.000 0.939 69 V CB 1.487 33.335 31.823 0.041 0.000 1.062 69 V HN 1.106 nan 8.190 nan 0.000 0.433 70 V N 7.713 127.581 119.914 -0.077 0.000 2.465 70 V HA 0.774 4.893 4.120 -0.001 0.000 0.279 70 V C -0.686 175.277 176.094 -0.218 0.000 1.045 70 V CA 0.193 62.377 62.300 -0.193 0.000 0.938 70 V CB 1.728 33.414 31.823 -0.227 0.000 0.986 70 V HN 0.827 nan 8.190 nan 0.000 0.467 71 V N 7.845 127.580 119.914 -0.298 0.000 2.447 71 V HA 0.465 4.585 4.120 -0.001 0.000 0.292 71 V C -0.633 175.299 176.094 -0.270 0.000 1.021 71 V CA -0.577 61.604 62.300 -0.199 0.000 0.850 71 V CB 1.338 33.103 31.823 -0.097 0.000 1.005 71 V HN 0.748 nan 8.190 nan 0.000 0.426 72 L N 4.287 125.396 121.223 -0.190 0.000 2.295 72 L HA 0.908 5.247 4.340 -0.001 0.000 0.285 72 L C 0.427 177.302 176.870 0.008 0.000 1.035 72 L CA -0.138 54.633 54.840 -0.116 0.000 0.806 72 L CB 1.513 43.517 42.059 -0.091 0.000 1.214 72 L HN 0.712 nan 8.230 nan 0.000 0.426 73 A N 2.127 124.960 122.820 0.021 0.000 2.356 73 A HA 0.883 5.203 4.320 -0.001 0.000 0.323 73 A C 0.343 177.961 177.584 0.058 0.000 1.119 73 A CA -0.587 51.472 52.037 0.037 0.000 0.790 73 A CB 0.900 19.910 19.000 0.016 0.000 1.273 73 A HN 0.737 nan 8.150 nan 0.000 0.452 74 R N -0.698 119.833 120.500 0.053 0.000 3.908 74 R HA -0.122 4.218 4.340 -0.001 0.000 0.381 74 R C -0.470 175.874 176.300 0.074 0.000 1.135 74 R CA 1.270 57.401 56.100 0.052 0.000 0.990 74 R CB -2.051 28.275 30.300 0.044 0.000 1.557 74 R HN 0.792 nan 8.270 nan 0.000 0.535 75 N N -1.129 117.631 118.700 0.100 0.000 2.600 75 N HA 0.455 5.194 4.740 -0.001 0.000 0.272 75 N C -0.034 175.531 175.510 0.091 0.000 1.095 75 N CA 0.357 53.468 53.050 0.101 0.000 0.993 75 N CB 1.486 40.076 38.487 0.173 0.000 1.603 75 N HN 0.055 nan 8.380 nan 0.000 0.526 76 A N 3.014 125.846 122.820 0.019 0.000 2.123 76 A HA 0.074 4.394 4.320 -0.001 0.000 0.214 76 A C 0.808 178.362 177.584 -0.051 0.000 1.152 76 A CA 0.717 52.761 52.037 0.010 0.000 0.728 76 A CB -0.484 18.519 19.000 0.005 0.000 0.814 76 A HN 0.829 nan 8.150 nan 0.000 0.464 77 N N -0.861 117.736 118.700 -0.172 0.000 2.642 77 N HA -0.141 4.598 4.740 -0.001 0.000 0.269 77 N C -0.973 174.452 175.510 -0.142 0.000 1.073 77 N CA 0.920 53.779 53.050 -0.317 0.000 0.748 77 N CB -1.363 36.765 38.487 -0.597 0.000 0.894 77 N HN 0.197 nan 8.380 nan 0.000 0.548 78 V N 0.838 120.706 119.914 -0.077 0.000 2.823 78 V HA 0.828 4.948 4.120 -0.001 0.000 0.312 78 V C 0.778 176.884 176.094 0.021 0.000 1.072 78 V CA -0.568 61.729 62.300 -0.005 0.000 0.937 78 V CB 1.564 33.401 31.823 0.023 0.000 1.013 78 V HN 0.802 nan 8.190 nan 0.000 0.430 79 A N 2.817 125.690 122.820 0.088 0.000 2.415 79 A HA -0.157 4.162 4.320 -0.001 0.000 0.292 79 A C 0.879 178.483 177.584 0.033 0.000 1.452 79 A CA 1.266 53.373 52.037 0.116 0.000 0.750 79 A CB -1.662 17.439 19.000 0.169 0.000 1.099 79 A HN 1.526 nan 8.150 nan 0.000 0.391 80 T N -2.201 112.350 114.554 -0.005 0.000 3.084 80 T HA 0.533 4.882 4.350 -0.001 0.000 0.270 80 T C 1.877 176.564 174.700 -0.022 0.000 1.008 80 T CA 1.014 63.093 62.100 -0.034 0.000 0.900 80 T CB 0.150 68.962 68.868 -0.093 0.000 1.084 80 T HN 2.550 nan 8.240 nan 0.000 0.538 81 G N 2.147 110.943 108.800 -0.008 0.000 2.575 81 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.267 81 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.267 81 G C 0.436 175.326 174.900 -0.015 0.000 1.264 81 G CA 0.009 45.103 45.100 -0.009 0.000 0.935 81 G HN 0.534 nan 8.290 nan 0.000 0.568 82 L N 0.690 121.906 121.223 -0.011 0.000 2.056 82 L HA 0.116 4.455 4.340 -0.001 0.000 0.207 82 L C 2.683 179.550 176.870 -0.004 0.000 1.078 82 L CA 3.035 57.870 54.840 -0.009 0.000 0.749 82 L CB -0.830 41.225 42.059 -0.006 0.000 0.901 82 L HN 0.878 nan 8.230 nan 0.000 0.433 83 E N -0.849 119.350 120.200 -0.002 0.000 2.130 83 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 83 E C 2.024 178.625 176.600 0.002 0.000 0.998 83 E CA 1.297 57.700 56.400 0.005 0.000 0.806 83 E CB -0.478 29.225 29.700 0.005 0.000 0.738 83 E HN 0.607 nan 8.360 nan 0.000 0.459 84 G N 0.224 109.010 108.800 -0.023 0.000 2.421 84 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 84 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 84 G C 1.210 176.094 174.900 -0.027 0.000 1.143 84 G CA 0.624 45.691 45.100 -0.056 0.000 0.784 84 G HN 0.325 nan 8.290 nan 0.000 0.541 85 E N 0.624 120.817 120.200 -0.013 0.000 2.028 85 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 85 E C 2.344 178.955 176.600 0.018 0.000 0.988 85 E CA 1.032 57.430 56.400 -0.003 0.000 0.799 85 E CB -0.126 29.567 29.700 -0.011 0.000 0.755 85 E HN 0.507 nan 8.360 nan 0.000 0.447 86 E N 0.960 121.173 120.200 0.022 0.000 2.058 86 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 86 E C 1.981 178.619 176.600 0.062 0.000 0.997 86 E CA 1.066 57.487 56.400 0.034 0.000 0.801 86 E CB -0.075 29.642 29.700 0.029 0.000 0.746 86 E HN 0.139 nan 8.360 nan 0.000 0.450 87 N N 0.504 119.255 118.700 0.086 0.000 2.149 87 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 87 N C 1.571 177.203 175.510 0.202 0.000 1.019 87 N CA 1.306 54.455 53.050 0.166 0.000 0.857 87 N CB -0.369 38.262 38.487 0.240 0.000 0.997 87 N HN 0.187 nan 8.380 nan 0.000 0.426 88 A N 1.664 124.573 122.820 0.149 0.000 1.855 88 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 88 A C 2.219 179.855 177.584 0.086 0.000 1.191 88 A CA 1.218 53.336 52.037 0.136 0.000 0.613 88 A CB -0.360 18.682 19.000 0.070 0.000 0.829 88 A HN 0.294 nan 8.150 nan 0.000 0.442 89 R N -0.366 120.167 120.500 0.056 0.000 2.070 89 R HA -0.150 4.189 4.340 -0.001 0.000 0.233 89 R C 2.296 178.623 176.300 0.044 0.000 1.137 89 R CA 1.450 57.572 56.100 0.037 0.000 0.945 89 R CB -0.599 29.716 30.300 0.025 0.000 0.845 89 R HN 0.789 nan 8.270 nan 0.000 0.430 90 E N 1.202 121.434 120.200 0.053 0.000 2.048 90 E HA -0.215 4.135 4.350 -0.001 0.000 0.202 90 E C 1.976 178.609 176.600 0.054 0.000 1.021 90 E CA 1.951 58.381 56.400 0.050 0.000 0.825 90 E CB 0.025 29.760 29.700 0.058 0.000 0.756 90 E HN 0.129 nan 8.360 nan 0.000 0.454 91 V N 1.449 121.408 119.914 0.075 0.000 2.407 91 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 91 V C 2.658 178.789 176.094 0.061 0.000 1.055 91 V CA 1.842 64.188 62.300 0.077 0.000 1.049 91 V CB -0.699 31.169 31.823 0.074 0.000 0.662 91 V HN 0.298 nan 8.190 nan 0.000 0.455 92 R N 0.501 121.030 120.500 0.048 0.000 2.066 92 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 92 R C 2.407 178.720 176.300 0.022 0.000 1.131 92 R CA 2.065 58.182 56.100 0.028 0.000 0.955 92 R CB -0.388 29.925 30.300 0.023 0.000 0.851 92 R HN 0.625 nan 8.270 nan 0.000 0.432 93 E N 0.511 120.725 120.200 0.024 0.000 2.031 93 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 93 E C 2.011 178.619 176.600 0.013 0.000 0.994 93 E CA 1.475 57.886 56.400 0.018 0.000 0.800 93 E CB -0.956 28.755 29.700 0.018 0.000 0.752 93 E HN 0.570 nan 8.360 nan 0.000 0.447 94 A N 0.452 123.282 122.820 0.016 0.000 1.869 94 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 94 A C 2.747 180.327 177.584 -0.007 0.000 1.203 94 A CA 2.468 54.508 52.037 0.006 0.000 0.638 94 A CB -1.015 17.993 19.000 0.012 0.000 0.831 94 A HN 0.585 nan 8.150 nan 0.000 0.450 95 V N -0.271 119.649 119.914 0.009 0.000 2.392 95 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 95 V C 3.024 179.086 176.094 -0.053 0.000 1.059 95 V CA 2.089 64.378 62.300 -0.018 0.000 1.051 95 V CB -1.322 30.509 31.823 0.012 0.000 0.658 95 V HN 0.691 nan 8.190 nan 0.000 0.455 96 A N 0.292 123.099 122.820 -0.021 0.000 1.845 96 A HA -0.258 4.061 4.320 -0.001 0.000 0.215 96 A C 2.555 180.144 177.584 0.008 0.000 1.195 96 A CA 2.997 55.030 52.037 -0.006 0.000 0.616 96 A CB -0.905 18.103 19.000 0.013 0.000 0.832 96 A HN 0.499 nan 8.150 nan 0.000 0.443 97 R N -0.751 119.754 120.500 0.008 0.000 2.094 97 R HA -0.031 4.309 4.340 -0.001 0.000 0.239 97 R C 2.633 178.942 176.300 0.016 0.000 1.137 97 R CA 2.720 58.830 56.100 0.016 0.000 0.943 97 R CB -1.858 28.447 30.300 0.007 0.000 0.850 97 R HN 1.140 nan 8.270 nan 0.000 0.433 98 A N 0.588 123.394 122.820 -0.023 0.000 1.917 98 A HA -0.007 4.313 4.320 -0.001 0.000 0.219 98 A C 2.274 179.846 177.584 -0.020 0.000 1.182 98 A CA 1.652 53.661 52.037 -0.047 0.000 0.633 98 A CB -0.204 18.726 19.000 -0.117 0.000 0.819 98 A HN 0.470 nan 8.150 nan 0.000 0.448 99 L N -0.981 120.203 121.223 -0.064 0.000 2.628 99 L HA 0.226 4.566 4.340 -0.001 0.000 0.229 99 L C 1.136 178.294 176.870 0.480 0.000 1.137 99 L CA 0.251 55.086 54.840 -0.008 0.000 0.909 99 L CB -0.705 40.936 42.059 -0.698 0.000 1.137 99 L HN 0.582 nan 8.230 nan 0.000 0.470 100 G N 1.992 110.927 108.800 0.225 0.000 2.330 100 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.239 100 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.239 100 G C -0.723 174.295 174.900 0.197 0.000 0.818 100 G CA 0.038 45.251 45.100 0.187 0.000 1.189 100 G HN 0.249 nan 8.290 nan 0.000 0.337 101 L N 2.497 123.796 121.223 0.127 0.000 2.540 101 L HA 0.508 4.848 4.340 -0.001 0.000 0.256 101 L C -2.241 174.670 176.870 0.067 0.000 1.001 101 L CA -2.397 52.510 54.840 0.111 0.000 0.843 101 L CB 2.468 44.600 42.059 0.123 0.000 1.436 101 L HN 0.173 nan 8.230 nan 0.000 0.410 102 P HA 0.054 nan 4.420 nan 0.000 0.267 102 P C 0.292 177.615 177.300 0.037 0.000 1.200 102 P CA -0.045 63.081 63.100 0.042 0.000 0.772 102 P CB 0.777 32.501 31.700 0.040 0.000 0.855 103 E N 2.050 122.267 120.200 0.029 0.000 2.070 103 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 103 E C 1.679 178.294 176.600 0.025 0.000 1.004 103 E CA 1.502 57.916 56.400 0.023 0.000 0.805 103 E CB -0.624 29.087 29.700 0.018 0.000 0.744 103 E HN 0.685 nan 8.360 nan 0.000 0.451 104 G N -0.257 108.558 108.800 0.026 0.000 3.295 104 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.231 104 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.231 104 G C 0.522 175.445 174.900 0.040 0.000 1.277 104 G CA -0.018 45.098 45.100 0.028 0.000 1.013 104 G HN 0.245 nan 8.290 nan 0.000 0.509 105 E N -1.062 119.165 120.200 0.044 0.000 2.606 105 E HA 0.125 4.474 4.350 -0.001 0.000 0.224 105 E C -0.091 176.543 176.600 0.057 0.000 0.930 105 E CA -0.374 56.060 56.400 0.058 0.000 1.125 105 E CB 0.576 30.315 29.700 0.065 0.000 1.123 105 E HN 0.305 nan 8.360 nan 0.000 0.522 106 M N 2.467 122.092 119.600 0.041 0.000 2.088 106 M HA 0.309 4.788 4.480 -0.001 0.000 0.346 106 M C -1.026 175.292 176.300 0.031 0.000 1.111 106 M CA -0.673 54.644 55.300 0.029 0.000 1.017 106 M CB 0.345 32.951 32.600 0.011 0.000 1.568 106 M HN -0.115 nan 8.290 nan 0.000 0.445 107 L N 5.206 126.454 121.223 0.042 0.000 2.439 107 L HA 0.589 4.928 4.340 -0.001 0.000 0.259 107 L C -0.261 176.624 176.870 0.024 0.000 1.129 107 L CA -0.812 54.057 54.840 0.048 0.000 0.803 107 L CB 1.260 43.376 42.059 0.095 0.000 1.161 107 L HN 0.727 nan 8.230 nan 0.000 0.462 108 I N 0.958 121.542 120.570 0.023 0.000 2.512 108 I HA 0.622 4.792 4.170 -0.001 0.000 0.287 108 I C -0.921 175.214 176.117 0.030 0.000 1.069 108 I CA -0.244 61.061 61.300 0.008 0.000 1.056 108 I CB 1.628 39.634 38.000 0.010 0.000 1.229 108 I HN 0.687 nan 8.210 nan 0.000 0.429 109 A N 4.697 127.530 122.820 0.021 0.000 2.355 109 A HA 0.834 5.154 4.320 -0.001 0.000 0.324 109 A C -0.936 176.670 177.584 0.037 0.000 1.117 109 A CA -0.542 51.523 52.037 0.046 0.000 0.785 109 A CB 1.821 20.854 19.000 0.054 0.000 1.254 109 A HN 0.590 nan 8.150 nan 0.000 0.453 110 S N 0.383 116.120 115.700 0.062 0.000 2.750 110 S HA 0.615 5.084 4.470 -0.001 0.000 0.276 110 S C -0.686 173.954 174.600 0.066 0.000 1.165 110 S CA -0.073 58.179 58.200 0.086 0.000 1.047 110 S CB 1.075 64.362 63.200 0.145 0.000 1.056 110 S HN 1.257 nan 8.310 nan 0.000 0.481 111 T N 2.984 117.572 114.554 0.058 0.000 2.908 111 T HA 0.891 5.240 4.350 -0.001 0.000 0.290 111 T C 0.465 175.191 174.700 0.043 0.000 1.034 111 T CA 0.840 62.966 62.100 0.042 0.000 1.010 111 T CB 1.026 69.912 68.868 0.030 0.000 1.068 111 T HN 1.603 nan 8.240 nan 0.000 0.481 112 G N 1.648 110.466 108.800 0.029 0.000 2.295 112 G HA2 0.024 3.984 3.960 -0.001 0.000 0.195 112 G HA3 0.024 3.984 3.960 -0.001 0.000 0.195 112 G C -0.587 174.321 174.900 0.014 0.000 1.269 112 G CA -0.359 44.756 45.100 0.025 0.000 1.170 112 G HN 1.086 nan 8.290 nan 0.000 0.511 113 V N 1.084 121.007 119.914 0.014 0.000 2.928 113 V HA 0.270 4.390 4.120 -0.001 0.000 0.307 113 V C 1.073 177.160 176.094 -0.012 0.000 1.105 113 V CA 0.911 63.211 62.300 0.001 0.000 1.223 113 V CB 0.502 32.328 31.823 0.005 0.000 0.930 113 V HN 0.586 nan 8.190 nan 0.000 0.499 114 I N 2.261 122.818 120.570 -0.022 0.000 2.648 114 I HA 0.616 4.786 4.170 -0.001 0.000 0.304 114 I C 1.121 177.219 176.117 -0.033 0.000 1.009 114 I CA 0.127 61.409 61.300 -0.030 0.000 1.114 114 I CB 1.599 39.578 38.000 -0.036 0.000 1.293 114 I HN 0.836 nan 8.210 nan 0.000 0.449 115 G N 2.691 111.472 108.800 -0.032 0.000 2.160 115 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.251 115 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.251 115 G C 0.115 174.998 174.900 -0.029 0.000 1.008 115 G CA 0.444 45.529 45.100 -0.024 0.000 0.724 115 G HN 0.957 nan 8.290 nan 0.000 0.514 116 R N -0.105 120.368 120.500 -0.044 0.000 2.480 116 R HA 0.778 5.117 4.340 -0.001 0.000 0.306 116 R C 0.285 176.542 176.300 -0.073 0.000 0.958 116 R CA -0.599 55.479 56.100 -0.037 0.000 0.861 116 R CB 0.731 31.022 30.300 -0.015 0.000 1.171 116 R HN 0.358 nan 8.270 nan 0.000 0.445 117 Q N 1.026 120.798 119.800 -0.047 0.000 2.492 117 Q HA 0.192 4.531 4.340 -0.001 0.000 0.238 117 Q C -0.376 175.628 176.000 0.007 0.000 1.045 117 Q CA 0.019 55.788 55.803 -0.056 0.000 0.934 117 Q CB 0.237 28.974 28.738 -0.002 0.000 1.276 117 Q HN 0.639 nan 8.270 nan 0.000 0.521 118 Y N 0.976 121.295 120.300 0.031 0.000 2.330 118 Y HA 0.104 4.653 4.550 -0.001 0.000 0.341 118 Y C -1.420 174.500 175.900 0.034 0.000 1.278 118 Y CA -1.948 56.175 58.100 0.039 0.000 1.453 118 Y CB -0.375 38.116 38.460 0.052 0.000 1.342 118 Y HN 0.379 nan 8.280 nan 0.000 0.590 119 P HA 0.139 nan 4.420 nan 0.000 0.241 119 P C 0.253 177.603 177.300 0.083 0.000 1.780 119 P CA -0.020 63.148 63.100 0.113 0.000 1.111 119 P CB 0.198 31.942 31.700 0.073 0.000 1.852 120 M N 1.122 120.780 119.600 0.098 0.000 2.319 120 M HA -0.066 4.413 4.480 -0.001 0.000 0.265 120 M C 2.126 178.445 176.300 0.033 0.000 1.068 120 M CA 1.431 56.774 55.300 0.071 0.000 1.118 120 M CB -1.548 31.109 32.600 0.094 0.000 1.395 120 M HN 0.319 nan 8.290 nan 0.000 0.435 121 E N -0.114 120.103 120.200 0.029 0.000 2.077 121 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 121 E C 2.222 178.823 176.600 0.002 0.000 0.989 121 E CA 1.812 58.221 56.400 0.014 0.000 0.800 121 E CB -0.908 28.800 29.700 0.015 0.000 0.746 121 E HN 0.503 nan 8.360 nan 0.000 0.452 122 S N -0.858 114.842 115.700 -0.000 0.000 2.414 122 S HA 0.046 4.515 4.470 -0.001 0.000 0.227 122 S C 2.085 176.661 174.600 -0.039 0.000 1.022 122 S CA 0.776 58.966 58.200 -0.016 0.000 0.958 122 S CB -0.341 62.849 63.200 -0.016 0.000 0.797 122 S HN 0.525 nan 8.310 nan 0.000 0.493 123 I N 0.736 121.281 120.570 -0.041 0.000 2.406 123 I HA -0.061 4.108 4.170 -0.001 0.000 0.249 123 I C 2.763 178.841 176.117 -0.065 0.000 1.122 123 I CA 0.763 62.015 61.300 -0.080 0.000 1.431 123 I CB -0.296 37.661 38.000 -0.072 0.000 1.087 123 I HN 0.222 nan 8.210 nan 0.000 0.424 124 R N 1.013 121.495 120.500 -0.031 0.000 2.073 124 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 124 R C 2.659 178.932 176.300 -0.045 0.000 1.134 124 R CA 2.062 58.145 56.100 -0.029 0.000 0.952 124 R CB -0.727 29.568 30.300 -0.009 0.000 0.850 124 R HN 0.450 nan 8.270 nan 0.000 0.433 125 E N 0.475 120.655 120.200 -0.033 0.000 2.085 125 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 125 E C 1.687 178.258 176.600 -0.049 0.000 0.994 125 E CA 1.965 58.345 56.400 -0.033 0.000 0.801 125 E CB -0.981 28.710 29.700 -0.016 0.000 0.743 125 E HN 0.652 nan 8.360 nan 0.000 0.453 126 H N -0.398 118.573 119.070 -0.165 0.000 2.524 126 H HA 0.208 4.763 4.556 -0.001 0.000 0.282 126 H C 1.959 177.137 175.328 -0.251 0.000 1.016 126 H CA 0.972 56.885 56.048 -0.226 0.000 1.270 126 H CB -0.148 29.402 29.762 -0.353 0.000 1.394 126 H HN 0.335 nan 8.280 nan 0.000 0.568 127 L N -0.121 120.955 121.223 -0.245 0.000 2.217 127 L HA -0.054 4.285 4.340 -0.001 0.000 0.211 127 L C 2.741 179.480 176.870 -0.219 0.000 1.107 127 L CA 1.304 56.001 54.840 -0.240 0.000 0.783 127 L CB -0.437 41.554 42.059 -0.113 0.000 0.919 127 L HN 0.419 nan 8.230 nan 0.000 0.442 128 K N -0.164 120.131 120.400 -0.175 0.000 2.365 128 K HA -0.098 4.222 4.320 -0.001 0.000 0.199 128 K C 1.783 178.291 176.600 -0.153 0.000 1.045 128 K CA 1.524 57.733 56.287 -0.130 0.000 0.962 128 K CB -1.085 31.364 32.500 -0.085 0.000 0.759 128 K HN 0.509 nan 8.250 nan 0.000 0.469 129 T N -1.930 112.481 114.554 -0.240 0.000 3.134 129 T HA 0.337 4.686 4.350 -0.001 0.000 0.260 129 T C 0.315 174.849 174.700 -0.278 0.000 1.027 129 T CA -0.344 61.627 62.100 -0.215 0.000 0.913 129 T CB -0.313 68.444 68.868 -0.184 0.000 1.046 129 T HN 0.159 nan 8.240 nan 0.000 0.553 130 L N 2.854 123.869 121.223 -0.347 0.000 2.369 130 L HA 0.650 4.990 4.340 -0.001 0.000 0.279 130 L C 0.015 176.743 176.870 -0.236 0.000 1.108 130 L CA 0.373 54.982 54.840 -0.384 0.000 0.852 130 L CB -0.511 41.314 42.059 -0.391 0.000 1.169 130 L HN 0.464 nan 8.230 nan 0.000 0.452 131 E N 4.006 124.084 120.200 -0.203 0.000 2.393 131 E HA 0.396 4.746 4.350 -0.001 0.000 0.273 131 E C -1.484 175.080 176.600 -0.059 0.000 0.918 131 E CA -0.784 55.575 56.400 -0.069 0.000 0.773 131 E CB 0.526 30.233 29.700 0.011 0.000 1.275 131 E HN 0.594 nan 8.360 nan 0.000 0.451 132 W N 1.816 123.089 121.300 -0.043 0.000 2.385 132 W HA 0.375 5.035 4.660 -0.001 0.000 0.336 132 W C -1.955 174.565 176.519 0.002 0.000 1.351 132 W CA -0.194 57.139 57.345 -0.020 0.000 1.295 132 W CB 0.196 29.645 29.460 -0.018 0.000 1.239 132 W HN 0.402 nan 8.180 nan 0.000 0.565 133 P HA 0.268 nan 4.420 nan 0.000 0.280 133 P C -0.405 176.992 177.300 0.162 0.000 1.244 133 P CA -0.390 62.808 63.100 0.163 0.000 0.784 133 P CB 0.790 32.572 31.700 0.138 0.000 0.913 134 A N 2.986 125.873 122.820 0.112 0.000 2.466 134 A HA 0.524 4.844 4.320 -0.001 0.000 0.238 134 A C 0.876 178.502 177.584 0.070 0.000 1.074 134 A CA 0.615 52.700 52.037 0.080 0.000 0.774 134 A CB -0.996 18.037 19.000 0.055 0.000 1.015 134 A HN 0.877 nan 8.150 nan 0.000 0.498 135 G N 0.859 109.691 108.800 0.054 0.000 2.870 135 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.685 135 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.685 135 G C -0.460 174.473 174.900 0.054 0.000 1.556 135 G CA 0.208 45.336 45.100 0.045 0.000 1.042 135 G HN 0.995 nan 8.290 nan 0.000 0.592 136 E N -0.115 120.112 120.200 0.045 0.000 2.259 136 E HA 0.732 5.081 4.350 -0.001 0.000 0.257 136 E C 0.788 177.397 176.600 0.015 0.000 0.998 136 E CA -0.130 56.296 56.400 0.044 0.000 0.866 136 E CB 1.567 31.304 29.700 0.062 0.000 1.220 136 E HN 2.136 nan 8.360 nan 0.000 0.415 137 G N -0.754 108.027 108.800 -0.032 0.000 2.627 137 G HA2 0.124 4.084 3.960 -0.001 0.000 0.214 137 G HA3 0.124 4.084 3.960 -0.001 0.000 0.214 137 G C 0.462 175.250 174.900 -0.187 0.000 1.331 137 G CA -0.137 44.906 45.100 -0.094 0.000 0.891 137 G HN 1.319 nan 8.290 nan 0.000 0.539 138 G N -2.718 106.003 108.800 -0.131 0.000 2.145 138 G HA2 0.055 4.014 3.960 -0.001 0.000 0.176 138 G HA3 0.055 4.014 3.960 -0.001 0.000 0.176 138 G C 0.783 175.616 174.900 -0.112 0.000 1.013 138 G CA 0.570 45.611 45.100 -0.099 0.000 0.689 138 G HN 1.436 nan 8.290 nan 0.000 0.506 139 F N 0.819 120.781 119.950 0.020 0.000 2.234 139 F HA 0.054 4.581 4.527 -0.001 0.000 0.299 139 F C 2.748 178.544 175.800 -0.006 0.000 1.087 139 F CA 2.276 60.276 58.000 0.000 0.000 1.340 139 F CB -0.604 38.388 39.000 -0.014 0.000 1.031 139 F HN 0.374 nan 8.300 nan 0.000 0.500 140 D N 0.763 121.261 120.400 0.164 0.000 2.149 140 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 140 D C 2.086 178.419 176.300 0.055 0.000 0.990 140 D CA 1.681 55.736 54.000 0.091 0.000 0.839 140 D CB -0.821 40.018 40.800 0.065 0.000 0.948 140 D HN 0.458 nan 8.370 nan 0.000 0.460 141 R N -0.881 119.640 120.500 0.036 0.000 2.280 141 R HA 0.553 4.892 4.340 -0.001 0.000 0.195 141 R C 2.384 178.687 176.300 0.005 0.000 0.935 141 R CA 0.959 57.065 56.100 0.009 0.000 1.033 141 R CB 0.137 30.430 30.300 -0.011 0.000 0.964 141 R HN 0.323 nan 8.270 nan 0.000 0.489 142 A N 1.970 124.806 122.820 0.026 0.000 1.874 142 A HA 0.163 4.482 4.320 -0.001 0.000 0.214 142 A C 2.502 180.111 177.584 0.042 0.000 1.189 142 A CA 1.078 53.134 52.037 0.031 0.000 0.615 142 A CB -0.606 18.430 19.000 0.060 0.000 0.830 142 A HN 0.410 nan 8.150 nan 0.000 0.443 143 A N 0.147 123.006 122.820 0.065 0.000 1.927 143 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 143 A C 2.253 179.850 177.584 0.022 0.000 1.185 143 A CA 2.012 54.075 52.037 0.043 0.000 0.639 143 A CB -0.506 18.521 19.000 0.045 0.000 0.820 143 A HN 0.564 nan 8.150 nan 0.000 0.451 144 R N -1.191 119.320 120.500 0.019 0.000 2.119 144 R HA 0.102 4.441 4.340 -0.001 0.000 0.222 144 R C 2.174 178.475 176.300 0.002 0.000 1.088 144 R CA 0.925 57.030 56.100 0.008 0.000 0.984 144 R CB -0.265 30.039 30.300 0.005 0.000 0.884 144 R HN 0.490 nan 8.270 nan 0.000 0.447 145 A N 1.154 123.973 122.820 -0.001 0.000 2.238 145 A HA 0.037 4.357 4.320 -0.001 0.000 0.208 145 A C 1.864 179.444 177.584 -0.007 0.000 1.177 145 A CA 0.330 52.362 52.037 -0.008 0.000 0.804 145 A CB -0.370 18.618 19.000 -0.019 0.000 0.823 145 A HN 0.437 nan 8.150 nan 0.000 0.482 146 I N -4.583 115.985 120.570 -0.002 0.000 3.854 146 I HA 0.257 4.426 4.170 -0.001 0.000 0.312 146 I C 0.582 176.701 176.117 0.004 0.000 1.273 146 I CA -0.201 61.098 61.300 -0.002 0.000 1.298 146 I CB -0.255 37.745 38.000 0.001 0.000 1.071 146 I HN 0.038 nan 8.210 nan 0.000 0.428 147 M N 2.697 122.300 119.600 0.004 0.000 2.246 147 M HA 0.048 4.527 4.480 -0.001 0.000 0.327 147 M C 1.174 177.478 176.300 0.007 0.000 1.090 147 M CA 1.040 56.343 55.300 0.005 0.000 1.087 147 M CB 0.595 33.197 32.600 0.004 0.000 1.587 147 M HN 0.400 nan 8.290 nan 0.000 0.444 148 T N -3.147 111.412 114.554 0.007 0.000 3.409 148 T HA 0.069 4.419 4.350 -0.001 0.000 0.188 148 T C 1.332 176.035 174.700 0.006 0.000 0.929 148 T CA 0.448 62.553 62.100 0.009 0.000 1.184 148 T CB -0.364 68.511 68.868 0.011 0.000 1.570 148 T HN 0.723 nan 8.240 nan 0.000 0.367 149 T N 0.415 114.972 114.554 0.004 0.000 3.144 149 T HA 0.265 4.615 4.350 -0.001 0.000 0.249 149 T C -0.327 174.373 174.700 0.000 0.000 1.089 149 T CA -0.390 61.711 62.100 0.002 0.000 0.989 149 T CB -0.889 67.980 68.868 0.000 0.000 0.992 149 T HN 0.307 nan 8.240 nan 0.000 0.540 150 D N 2.323 122.724 120.400 0.001 0.000 2.382 150 D HA 0.272 4.912 4.640 -0.001 0.000 0.240 150 D C 1.472 177.772 176.300 -0.000 0.000 1.146 150 D CA 0.514 54.514 54.000 -0.001 0.000 0.897 150 D CB 1.115 41.914 40.800 -0.001 0.000 1.197 150 D HN 0.353 nan 8.370 nan 0.000 0.432 151 T N -2.942 111.611 114.554 -0.001 0.000 2.990 151 T HA 0.316 4.665 4.350 -0.001 0.000 0.250 151 T C 0.868 175.567 174.700 -0.001 0.000 1.041 151 T CA -0.006 62.094 62.100 -0.001 0.000 1.010 151 T CB 0.087 68.954 68.868 -0.002 0.000 1.003 151 T HN 0.462 nan 8.240 nan 0.000 0.499 152 R N 1.309 121.808 120.500 -0.001 0.000 2.807 152 R HA 0.850 5.189 4.340 -0.001 0.000 0.276 152 R C -3.485 172.814 176.300 -0.001 0.000 0.979 152 R CA -2.194 53.905 56.100 -0.001 0.000 0.928 152 R CB -0.290 30.009 30.300 -0.002 0.000 1.191 152 R HN 0.261 nan 8.270 nan 0.000 0.471 153 P HA 0.359 nan 4.420 nan 0.000 0.277 153 P C -1.206 176.094 177.300 -0.001 0.000 1.240 153 P CA -0.415 62.687 63.100 0.003 0.000 0.798 153 P CB 0.752 32.457 31.700 0.008 0.000 0.979 154 K N 1.665 122.063 120.400 -0.003 0.000 2.502 154 K HA 0.505 4.825 4.320 -0.001 0.000 0.254 154 K C -0.679 175.909 176.600 -0.020 0.000 0.947 154 K CA -0.525 55.754 56.287 -0.013 0.000 0.834 154 K CB 2.055 34.545 32.500 -0.017 0.000 1.112 154 K HN 0.431 nan 8.250 nan 0.000 0.427 155 E N 2.743 122.926 120.200 -0.028 0.000 2.343 155 E HA 0.299 4.649 4.350 -0.001 0.000 0.286 155 E C -2.046 174.520 176.600 -0.058 0.000 0.915 155 E CA -0.706 55.667 56.400 -0.044 0.000 0.784 155 E CB 2.199 31.892 29.700 -0.012 0.000 1.251 155 E HN 0.280 nan 8.360 nan 0.000 0.407 156 V N 2.586 122.444 119.914 -0.094 0.000 2.735 156 V HA 0.959 5.079 4.120 -0.001 0.000 0.310 156 V C -0.953 175.072 176.094 -0.115 0.000 1.061 156 V CA -0.042 62.206 62.300 -0.087 0.000 0.913 156 V CB 1.670 33.445 31.823 -0.081 0.000 1.005 156 V HN 0.806 nan 8.190 nan 0.000 0.428 157 R N 4.019 124.470 120.500 -0.081 0.000 2.513 157 R HA 0.891 5.230 4.340 -0.001 0.000 0.301 157 R C -1.801 174.465 176.300 -0.057 0.000 0.968 157 R CA -0.277 55.776 56.100 -0.080 0.000 0.872 157 R CB 1.651 31.923 30.300 -0.048 0.000 1.177 157 R HN 0.883 nan 8.270 nan 0.000 0.444 158 V N 0.953 120.831 119.914 -0.060 0.000 2.851 158 V HA 0.831 4.950 4.120 -0.001 0.000 0.307 158 V C 0.167 176.244 176.094 -0.029 0.000 1.129 158 V CA -0.419 61.857 62.300 -0.040 0.000 0.932 158 V CB 2.002 33.798 31.823 -0.044 0.000 1.024 158 V HN 1.294 nan 8.190 nan 0.000 0.426 159 S N 2.919 118.610 115.700 -0.015 0.000 2.480 159 S HA 0.834 5.303 4.470 -0.001 0.000 0.286 159 S C -0.581 174.017 174.600 -0.003 0.000 1.180 159 S CA -0.575 57.623 58.200 -0.004 0.000 1.075 159 S CB 1.197 64.399 63.200 0.004 0.000 0.996 159 S HN 0.744 nan 8.310 nan 0.000 0.487 160 V N 1.326 121.241 119.914 0.001 0.000 2.482 160 V HA 0.704 4.823 4.120 -0.001 0.000 0.295 160 V C 0.962 177.061 176.094 0.008 0.000 1.026 160 V CA -0.210 62.091 62.300 0.002 0.000 0.856 160 V CB 0.531 32.353 31.823 -0.002 0.000 1.001 160 V HN 1.693 nan 8.190 nan 0.000 0.424 161 G N 2.954 111.758 108.800 0.007 0.000 2.451 161 G HA2 0.093 4.052 3.960 -0.001 0.000 0.296 161 G HA3 0.093 4.052 3.960 -0.001 0.000 0.296 161 G C 1.317 176.226 174.900 0.015 0.000 0.922 161 G CA 1.220 46.326 45.100 0.010 0.000 1.074 161 G HN 2.497 nan 8.290 nan 0.000 0.509 162 G N -2.211 106.599 108.800 0.016 0.000 2.217 162 G HA2 0.171 4.130 3.960 -0.001 0.000 0.246 162 G HA3 0.171 4.130 3.960 -0.001 0.000 0.246 162 G C 0.745 175.663 174.900 0.029 0.000 0.990 162 G CA 1.169 46.281 45.100 0.021 0.000 0.627 162 G HN 2.235 nan 8.290 nan 0.000 0.522 163 A N -0.341 122.498 122.820 0.031 0.000 2.282 163 A HA 0.822 5.142 4.320 -0.001 0.000 0.319 163 A C 0.227 177.835 177.584 0.041 0.000 1.121 163 A CA 0.644 52.708 52.037 0.045 0.000 0.836 163 A CB 1.058 20.086 19.000 0.047 0.000 1.146 163 A HN 0.650 nan 8.150 nan 0.000 0.494 164 T N 1.480 116.070 114.554 0.061 0.000 2.770 164 T HA 0.475 4.825 4.350 -0.001 0.000 0.283 164 T C -0.856 173.853 174.700 0.016 0.000 0.988 164 T CA -0.061 62.066 62.100 0.044 0.000 0.957 164 T CB 0.525 69.437 68.868 0.073 0.000 0.930 164 T HN 0.543 nan 8.240 nan 0.000 0.443 165 L N 5.829 127.028 121.223 -0.039 0.000 2.296 165 L HA 0.829 5.168 4.340 -0.001 0.000 0.286 165 L C -1.213 175.549 176.870 -0.180 0.000 1.023 165 L CA -0.388 54.388 54.840 -0.107 0.000 0.812 165 L CB 1.251 43.258 42.059 -0.086 0.000 1.223 165 L HN 0.413 nan 8.230 nan 0.000 0.421 166 V N 4.371 124.087 119.914 -0.331 0.000 2.686 166 V HA 0.847 4.966 4.120 -0.001 0.000 0.306 166 V C 0.116 175.855 176.094 -0.592 0.000 1.065 166 V CA -0.217 61.797 62.300 -0.476 0.000 0.894 166 V CB 1.856 33.288 31.823 -0.651 0.000 1.004 166 V HN 0.938 nan 8.190 nan 0.000 0.424 167 G N 4.471 113.027 108.800 -0.406 0.000 2.542 167 G HA2 0.797 4.757 3.960 -0.001 0.000 0.311 167 G HA3 0.797 4.757 3.960 -0.001 0.000 0.311 167 G C -0.999 173.761 174.900 -0.233 0.000 1.298 167 G CA -0.644 44.268 45.100 -0.314 0.000 0.973 167 G HN 0.897 nan 8.290 nan 0.000 0.487 168 I N -0.481 119.989 120.570 -0.168 0.000 2.648 168 I HA 0.961 5.131 4.170 -0.001 0.000 0.304 168 I C -0.080 176.005 176.117 -0.054 0.000 1.009 168 I CA -1.246 60.009 61.300 -0.075 0.000 1.114 168 I CB 2.483 40.482 38.000 -0.002 0.000 1.293 168 I HN 0.677 nan 8.210 nan 0.000 0.449 169 A N 3.984 126.783 122.820 -0.035 0.000 2.556 169 A HA 0.845 5.165 4.320 -0.001 0.000 0.294 169 A C -1.273 176.302 177.584 -0.015 0.000 1.091 169 A CA -0.653 51.367 52.037 -0.028 0.000 0.704 169 A CB 2.065 21.043 19.000 -0.036 0.000 1.300 169 A HN 0.831 nan 8.150 nan 0.000 0.406 170 K N 0.522 120.916 120.400 -0.011 0.000 2.532 170 K HA 0.683 5.002 4.320 -0.001 0.000 0.265 170 K C -0.704 175.894 176.600 -0.004 0.000 0.948 170 K CA 0.330 56.614 56.287 -0.005 0.000 0.842 170 K CB 1.805 34.305 32.500 0.000 0.000 1.392 170 K HN 2.615 nan 8.250 nan 0.000 0.436 171 G N 0.913 109.711 108.800 -0.003 0.000 3.400 171 G HA2 0.053 4.013 3.960 -0.001 0.000 0.679 171 G HA3 0.053 4.013 3.960 -0.001 0.000 0.679 171 G C -0.408 174.490 174.900 -0.004 0.000 1.239 171 G CA -0.237 44.862 45.100 -0.001 0.000 1.049 171 G HN 1.145 nan 8.290 nan 0.000 0.539 172 V N -0.190 119.722 119.914 -0.003 0.000 3.261 172 V HA 0.813 4.933 4.120 -0.001 0.000 0.330 172 V C 0.876 176.968 176.094 -0.004 0.000 1.461 172 V CA 0.788 63.085 62.300 -0.004 0.000 1.127 172 V CB 0.404 32.224 31.823 -0.005 0.000 1.044 172 V HN 2.166 nan 8.190 nan 0.000 0.499 173 G N -1.061 107.737 108.800 -0.003 0.000 2.649 173 G HA2 0.511 4.470 3.960 -0.001 0.000 0.290 173 G HA3 0.511 4.470 3.960 -0.001 0.000 0.290 173 G C -0.261 174.637 174.900 -0.003 0.000 1.426 173 G CA -0.537 44.561 45.100 -0.004 0.000 0.794 173 G HN 0.731 nan 8.290 nan 0.000 0.483 174 M N -0.679 118.918 119.600 -0.005 0.000 2.169 174 M HA -0.179 4.301 4.480 -0.001 0.000 0.196 174 M C -1.299 175.001 176.300 0.000 0.000 0.355 174 M CA 0.433 55.731 55.300 -0.004 0.000 0.396 174 M CB -0.848 31.750 32.600 -0.004 0.000 1.125 174 M HN 0.548 nan 8.290 nan 0.000 0.939 175 L N 1.581 122.804 121.223 -0.001 0.000 2.442 175 L HA 0.522 4.861 4.340 -0.001 0.000 0.261 175 L C -0.560 176.309 176.870 -0.001 0.000 1.000 175 L CA 0.216 55.055 54.840 -0.001 0.000 0.882 175 L CB 1.447 43.504 42.059 -0.003 0.000 1.207 175 L HN 0.346 nan 8.230 nan 0.000 0.443 176 E N 4.680 124.880 120.200 0.001 0.000 2.759 176 E HA 0.422 4.771 4.350 -0.001 0.000 0.318 176 E C -2.507 174.094 176.600 0.002 0.000 1.093 176 E CA -1.265 55.135 56.400 0.000 0.000 0.762 176 E CB 0.882 30.583 29.700 0.000 0.000 1.543 176 E HN 0.384 nan 8.360 nan 0.000 0.381 177 P HA 0.258 nan 4.420 nan 0.000 0.272 177 P C -0.965 176.335 177.300 0.000 0.000 1.223 177 P CA -0.085 63.016 63.100 0.000 0.000 0.784 177 P CB 0.603 32.297 31.700 -0.009 0.000 0.923 178 D N 1.116 121.520 120.400 0.006 0.000 2.934 178 D HA 0.244 4.884 4.640 -0.001 0.000 0.249 178 D C -1.076 175.232 176.300 0.014 0.000 1.293 178 D CA -0.153 53.851 54.000 0.007 0.000 0.812 178 D CB -0.255 40.553 40.800 0.012 0.000 1.439 178 D HN 0.123 nan 8.370 nan 0.000 0.555 179 M N 1.338 120.938 119.600 0.001 0.000 2.409 179 M HA 0.850 5.330 4.480 -0.001 0.000 0.329 179 M C 0.071 176.370 176.300 -0.001 0.000 1.180 179 M CA -0.481 54.820 55.300 0.002 0.000 1.053 179 M CB 2.097 34.668 32.600 -0.047 0.000 1.586 179 M HN 0.307 nan 8.290 nan 0.000 0.461 180 A N 0.000 122.837 122.820 0.028 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 180 A CA 0.000 52.056 52.037 0.031 0.000 0.836 180 A CB 0.000 19.025 19.000 0.042 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486