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_E 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 0.000 174.824 174.700 0.206 0.000 1.109 8 T CA 0.000 62.210 62.100 0.184 0.000 1.349 8 T CB 0.000 68.939 68.868 0.119 0.000 0.612 9 P HA 0.505 nan 4.420 nan 0.000 0.281 9 P C -0.320 177.235 177.300 0.425 0.000 1.252 9 P CA -0.403 62.926 63.100 0.381 0.000 0.778 9 P CB 0.469 32.449 31.700 0.468 0.000 0.895 10 R N 2.316 122.974 120.500 0.264 0.000 2.570 10 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 10 R C 1.420 177.716 176.300 -0.007 0.000 1.039 10 R CA 0.632 56.806 56.100 0.124 0.000 1.065 10 R CB -1.081 29.256 30.300 0.062 0.000 0.964 10 R HN 0.878 nan 8.270 nan 0.000 0.428 11 G N 2.074 110.842 108.800 -0.054 0.000 2.221 11 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 11 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 11 G C -0.564 174.097 174.900 -0.399 0.000 1.041 11 G CA -0.118 44.861 45.100 -0.202 0.000 0.807 11 G HN 0.431 nan 8.290 nan 0.000 0.502 12 F N -0.088 119.926 119.950 0.105 0.000 2.500 12 F HA 0.555 5.082 4.527 -0.000 0.000 0.349 12 F C 0.588 176.370 175.800 -0.030 0.000 1.127 12 F CA -0.866 57.185 58.000 0.086 0.000 0.998 12 F CB 1.751 40.865 39.000 0.189 0.000 1.237 12 F HN 0.326 nan 8.300 nan 0.000 0.439 13 V N 1.124 121.128 119.914 0.150 0.000 2.973 13 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 13 V C -0.647 175.405 176.094 -0.070 0.000 1.066 13 V CA -0.842 61.486 62.300 0.048 0.000 1.021 13 V CB 1.866 33.772 31.823 0.140 0.000 1.076 13 V HN 0.354 nan 8.190 nan 0.000 0.462 14 V N 2.439 122.293 119.914 -0.100 0.000 2.524 14 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 14 V C -0.724 175.369 176.094 -0.002 0.000 1.035 14 V CA -0.390 61.840 62.300 -0.115 0.000 0.867 14 V CB 1.117 32.789 31.823 -0.252 0.000 1.004 14 V HN 1.206 nan 8.190 nan 0.000 0.426 15 H N 3.207 122.249 119.070 -0.047 0.000 2.467 15 H HA 0.809 5.364 4.556 -0.000 0.000 0.331 15 H C -0.102 175.253 175.328 0.045 0.000 1.120 15 H CA 0.384 56.437 56.048 0.009 0.000 1.270 15 H CB 1.763 31.538 29.762 0.021 0.000 1.466 15 H HN 0.782 nan 8.280 nan 0.000 0.504 16 T N 2.400 116.580 114.554 -0.623 0.000 2.982 16 T HA 0.750 5.100 4.350 -0.000 0.000 0.321 16 T C -1.398 173.053 174.700 -0.415 0.000 1.229 16 T CA -0.187 61.690 62.100 -0.372 0.000 1.044 16 T CB 1.075 69.850 68.868 -0.155 0.000 1.184 16 T HN 1.097 nan 8.240 nan 0.000 0.477 17 A N 3.241 125.932 122.820 -0.216 0.000 2.590 17 A HA 0.776 5.096 4.320 -0.000 0.000 0.296 17 A C -3.432 174.037 177.584 -0.191 0.000 1.050 17 A CA -1.353 50.558 52.037 -0.210 0.000 0.697 17 A CB 1.053 19.906 19.000 -0.246 0.000 1.277 17 A HN 0.645 nan 8.150 nan 0.000 0.411 18 P HA 0.353 nan 4.420 nan 0.000 0.271 18 P C 0.268 177.433 177.300 -0.225 0.000 1.226 18 P CA 0.183 63.199 63.100 -0.139 0.000 0.765 18 P CB 0.998 32.642 31.700 -0.092 0.000 0.835 19 V N 2.039 121.858 119.914 -0.159 0.000 3.432 19 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 19 V C 1.438 177.491 176.094 -0.067 0.000 1.464 19 V CA 0.515 62.709 62.300 -0.176 0.000 1.046 19 V CB -0.205 31.504 31.823 -0.190 0.000 0.887 19 V HN 0.826 nan 8.190 nan 0.000 0.441 20 G N 1.134 109.913 108.800 -0.035 0.000 2.149 20 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 20 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 20 G C 0.598 175.511 174.900 0.022 0.000 1.018 20 G CA 0.469 45.564 45.100 -0.008 0.000 0.728 20 G HN 0.448 nan 8.290 nan 0.000 0.508 21 L N -0.504 120.742 121.223 0.038 0.000 2.447 21 L HA 0.351 4.690 4.340 -0.000 0.000 0.225 21 L C 1.580 178.484 176.870 0.056 0.000 1.148 21 L CA 1.558 56.441 54.840 0.073 0.000 0.808 21 L CB -0.187 41.930 42.059 0.096 0.000 0.928 21 L HN 0.824 nan 8.230 nan 0.000 0.448 22 A N -1.811 121.030 122.820 0.034 0.000 2.566 22 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 22 A C -0.528 177.064 177.584 0.013 0.000 1.059 22 A CA -0.116 51.936 52.037 0.024 0.000 0.691 22 A CB 0.524 19.537 19.000 0.022 0.000 1.282 22 A HN 0.062 nan 8.150 nan 0.000 0.401 23 D N 1.485 121.892 120.400 0.011 0.000 2.671 23 D HA 0.394 5.034 4.640 -0.000 0.000 0.228 23 D C 0.084 176.385 176.300 0.002 0.000 1.102 23 D CA 0.462 54.465 54.000 0.005 0.000 1.044 23 D CB -0.334 40.470 40.800 0.006 0.000 1.113 23 D HN 0.576 nan 8.370 nan 0.000 0.480 24 D N -2.077 118.323 120.400 -0.001 0.000 2.525 24 D HA 0.237 4.877 4.640 -0.000 0.000 0.231 24 D C 1.594 177.889 176.300 -0.007 0.000 1.216 24 D CA 0.670 54.669 54.000 -0.003 0.000 0.813 24 D CB -0.199 40.600 40.800 -0.001 0.000 1.108 24 D HN 0.746 nan 8.370 nan 0.000 0.524 25 G N 0.787 109.581 108.800 -0.011 0.000 2.189 25 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 25 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 25 G C 0.428 175.315 174.900 -0.022 0.000 0.975 25 G CA 0.277 45.366 45.100 -0.018 0.000 0.644 25 G HN 0.516 nan 8.290 nan 0.000 0.537 26 R N 0.977 121.467 120.500 -0.017 0.000 2.641 26 R HA 0.245 4.585 4.340 -0.000 0.000 0.269 26 R C -0.607 175.679 176.300 -0.024 0.000 1.074 26 R CA -0.367 55.722 56.100 -0.017 0.000 1.133 26 R CB 0.106 30.401 30.300 -0.009 0.000 1.029 26 R HN 0.116 nan 8.270 nan 0.000 0.488 27 D N 2.310 122.694 120.400 -0.028 0.000 2.389 27 D HA -0.018 4.622 4.640 -0.000 0.000 0.263 27 D C 0.328 176.621 176.300 -0.012 0.000 1.255 27 D CA 0.532 54.512 54.000 -0.034 0.000 0.914 27 D CB 0.657 41.432 40.800 -0.042 0.000 1.116 27 D HN 0.415 nan 8.370 nan 0.000 0.502 28 D N 1.365 121.769 120.400 0.007 0.000 2.527 28 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 28 D C -0.252 176.088 176.300 0.067 0.000 1.217 28 D CA -0.446 53.571 54.000 0.028 0.000 0.819 28 D CB -0.479 40.339 40.800 0.031 0.000 1.061 28 D HN 0.242 nan 8.370 nan 0.000 0.515 29 F N 1.186 121.080 119.950 -0.094 0.000 2.499 29 F HA 0.568 5.095 4.527 -0.001 0.000 0.333 29 F C -1.144 174.637 175.800 -0.031 0.000 1.138 29 F CA -0.184 57.773 58.000 -0.071 0.000 0.945 29 F CB 2.034 40.960 39.000 -0.124 0.000 1.181 29 F HN -0.300 nan 8.300 nan 0.000 0.435 30 T N 5.326 119.764 114.554 -0.194 0.000 2.893 30 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 30 T C -1.305 173.351 174.700 -0.073 0.000 1.027 30 T CA -0.645 61.434 62.100 -0.035 0.000 0.988 30 T CB 2.038 70.872 68.868 -0.057 0.000 1.043 30 T HN 0.305 nan 8.240 nan 0.000 0.461 31 V N 3.228 123.217 119.914 0.125 0.000 2.638 31 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 31 V C -0.971 175.138 176.094 0.026 0.000 1.052 31 V CA -0.917 61.404 62.300 0.034 0.000 0.885 31 V CB 1.854 33.690 31.823 0.021 0.000 0.999 31 V HN 0.732 nan 8.190 nan 0.000 0.424 32 L N 3.899 125.125 121.223 0.005 0.000 2.346 32 L HA 1.021 5.361 4.340 -0.000 0.000 0.276 32 L C -0.166 176.735 176.870 0.052 0.000 1.006 32 L CA -0.138 54.719 54.840 0.028 0.000 0.817 32 L CB 1.577 43.682 42.059 0.077 0.000 1.272 32 L HN 0.926 nan 8.230 nan 0.000 0.421 33 A N 2.638 125.512 122.820 0.089 0.000 2.547 33 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 33 A C -1.173 176.561 177.584 0.251 0.000 1.056 33 A CA -0.422 51.685 52.037 0.117 0.000 0.688 33 A CB 1.607 20.525 19.000 -0.137 0.000 1.282 33 A HN 0.692 nan 8.150 nan 0.000 0.400 34 S N 0.574 116.403 115.700 0.215 0.000 2.489 34 S HA 0.375 4.845 4.470 -0.000 0.000 0.277 34 S C 1.520 176.200 174.600 0.135 0.000 1.230 34 S CA 0.308 58.465 58.200 -0.072 0.000 1.053 34 S CB 0.323 63.372 63.200 -0.251 0.000 0.955 34 S HN 1.400 nan 8.310 nan 0.000 0.488 35 T N 2.783 117.386 114.554 0.082 0.000 2.977 35 T HA 0.154 4.504 4.350 -0.000 0.000 0.271 35 T C 0.668 175.316 174.700 -0.086 0.000 1.105 35 T CA 0.710 62.813 62.100 0.006 0.000 1.116 35 T CB -0.237 68.564 68.868 -0.113 0.000 0.878 35 T HN 0.727 nan 8.240 nan 0.000 0.509 36 A N 1.689 124.453 122.820 -0.094 0.000 2.337 36 A HA 0.740 5.060 4.320 -0.000 0.000 0.331 36 A C -2.858 174.707 177.584 -0.031 0.000 1.137 36 A CA -2.506 49.482 52.037 -0.082 0.000 0.807 36 A CB 0.948 19.881 19.000 -0.112 0.000 1.250 36 A HN 0.093 nan 8.150 nan 0.000 0.468 37 P HA 0.308 nan 4.420 nan 0.000 0.265 37 P C -0.571 176.745 177.300 0.027 0.000 1.187 37 P CA 0.625 63.739 63.100 0.023 0.000 0.766 37 P CB 0.760 32.470 31.700 0.017 0.000 0.820 38 A N 1.780 124.636 122.820 0.059 0.000 2.486 38 A HA 0.633 4.953 4.320 -0.000 0.000 0.300 38 A C -0.370 177.266 177.584 0.087 0.000 1.048 38 A CA -0.498 51.591 52.037 0.086 0.000 0.696 38 A CB 0.839 19.928 19.000 0.148 0.000 1.278 38 A HN 0.497 nan 8.150 nan 0.000 0.405 39 T N -0.368 114.235 114.554 0.082 0.000 2.851 39 T HA 0.479 4.829 4.350 -0.000 0.000 0.298 39 T C -0.078 174.671 174.700 0.083 0.000 0.977 39 T CA -0.430 61.713 62.100 0.072 0.000 1.126 39 T CB 1.039 69.941 68.868 0.056 0.000 0.916 39 T HN 1.355 nan 8.240 nan 0.000 0.529 40 V N 2.689 122.647 119.914 0.075 0.000 2.555 40 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 40 V C -0.543 175.582 176.094 0.052 0.000 1.038 40 V CA -0.484 61.860 62.300 0.073 0.000 0.887 40 V CB 2.114 33.991 31.823 0.089 0.000 0.991 40 V HN 1.156 nan 8.190 nan 0.000 0.434 41 S N 4.734 120.450 115.700 0.027 0.000 2.513 41 S HA 0.969 5.439 4.470 -0.000 0.000 0.299 41 S C -0.503 174.070 174.600 -0.044 0.000 1.087 41 S CA -0.213 57.987 58.200 0.001 0.000 1.012 41 S CB 1.729 64.921 63.200 -0.014 0.000 1.044 41 S HN 1.458 nan 8.310 nan 0.000 0.485 42 A N 1.513 124.282 122.820 -0.084 0.000 2.566 42 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 42 A C -1.041 176.275 177.584 -0.446 0.000 1.059 42 A CA -0.844 51.018 52.037 -0.291 0.000 0.691 42 A CB 1.018 19.905 19.000 -0.190 0.000 1.282 42 A HN 1.348 nan 8.150 nan 0.000 0.401 43 V N -0.970 118.497 119.914 -0.744 0.000 2.876 43 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 43 V C -1.003 174.578 176.094 -0.854 0.000 1.085 43 V CA -0.990 60.969 62.300 -0.569 0.000 0.945 43 V CB 1.262 32.943 31.823 -0.236 0.000 1.017 43 V HN 0.838 nan 8.190 nan 0.000 0.428 44 F N -0.036 119.917 119.950 0.005 0.000 2.620 44 F HA 0.751 5.277 4.527 -0.000 0.000 0.320 44 F C 0.827 176.632 175.800 0.008 0.000 1.069 44 F CA -0.744 57.260 58.000 0.007 0.000 0.953 44 F CB 1.811 40.816 39.000 0.008 0.000 1.322 44 F HN 0.772 nan 8.300 nan 0.000 0.479 45 T N 0.035 114.714 114.554 0.208 0.000 2.785 45 T HA 0.100 4.450 4.350 -0.000 0.000 0.341 45 T C 0.712 175.484 174.700 0.120 0.000 1.093 45 T CA 0.399 62.574 62.100 0.124 0.000 1.103 45 T CB 0.342 69.271 68.868 0.102 0.000 1.011 45 T HN 0.703 nan 8.240 nan 0.000 0.549 46 R N 1.057 121.605 120.500 0.081 0.000 2.600 46 R HA 0.237 4.577 4.340 -0.000 0.000 0.392 46 R C 0.486 176.817 176.300 0.053 0.000 1.032 46 R CA -0.266 55.871 56.100 0.063 0.000 1.139 46 R CB 0.437 30.768 30.300 0.053 0.000 1.400 46 R HN 0.615 nan 8.270 nan 0.000 0.566 47 S N 0.690 116.429 115.700 0.065 0.000 2.554 47 S HA -0.061 4.409 4.470 -0.000 0.000 0.290 47 S C 1.322 175.963 174.600 0.068 0.000 1.309 47 S CA 0.095 58.343 58.200 0.080 0.000 1.047 47 S CB 0.574 63.835 63.200 0.102 0.000 0.828 47 S HN 0.289 nan 8.310 nan 0.000 0.509 48 R N 2.599 123.149 120.500 0.084 0.000 2.299 48 R HA 0.054 4.394 4.340 -0.000 0.000 0.197 48 R C 0.374 176.636 176.300 -0.063 0.000 0.971 48 R CA 0.742 56.850 56.100 0.013 0.000 1.030 48 R CB -0.259 30.055 30.300 0.023 0.000 0.932 48 R HN 0.682 nan 8.270 nan 0.000 0.477 49 F N 0.631 120.578 119.950 -0.004 0.000 2.708 49 F HA 0.341 4.868 4.527 0.000 0.000 0.300 49 F C 0.668 176.461 175.800 -0.010 0.000 1.118 49 F CA -0.642 57.352 58.000 -0.009 0.000 1.307 49 F CB 0.436 39.431 39.000 -0.009 0.000 0.986 49 F HN -0.153 nan 8.300 nan 0.000 0.522 50 A N 0.990 123.867 122.820 0.095 0.000 2.545 50 A HA 0.405 4.725 4.320 -0.000 0.000 0.253 50 A C 1.066 178.666 177.584 0.027 0.000 1.074 50 A CA 0.540 52.612 52.037 0.058 0.000 0.760 50 A CB -0.540 18.477 19.000 0.029 0.000 1.005 50 A HN 0.406 nan 8.150 nan 0.000 0.506 51 G N 2.817 111.636 108.800 0.033 0.000 2.634 51 G HA2 0.411 4.371 3.960 -0.000 0.000 0.255 51 G HA3 0.411 4.371 3.960 -0.000 0.000 0.255 51 G C -1.331 173.557 174.900 -0.019 0.000 1.205 51 G CA -0.865 44.240 45.100 0.009 0.000 0.884 51 G HN 0.469 nan 8.290 nan 0.000 0.549 52 P HA -0.120 nan 4.420 nan 0.000 0.216 52 P C 2.191 179.469 177.300 -0.037 0.000 1.153 52 P CA 1.713 64.793 63.100 -0.033 0.000 0.858 52 P CB 0.111 31.797 31.700 -0.024 0.000 0.789 53 S N -0.571 115.119 115.700 -0.017 0.000 2.374 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 53 S C 2.029 176.582 174.600 -0.080 0.000 1.037 53 S CA 1.454 59.645 58.200 -0.015 0.000 1.024 53 S CB -1.417 61.800 63.200 0.030 0.000 0.861 53 S HN -0.023 nan 8.310 nan 0.000 0.456 54 V N 1.679 121.538 119.914 -0.092 0.000 2.332 54 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 54 V C 2.354 178.244 176.094 -0.340 0.000 1.055 54 V CA 1.546 63.716 62.300 -0.217 0.000 1.038 54 V CB -0.879 30.884 31.823 -0.101 0.000 0.651 54 V HN 0.359 nan 8.190 nan 0.000 0.450 55 V N 0.004 119.802 119.914 -0.194 0.000 2.255 55 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 55 V C 2.309 178.295 176.094 -0.180 0.000 1.051 55 V CA 2.288 64.486 62.300 -0.170 0.000 1.018 55 V CB -0.689 31.074 31.823 -0.100 0.000 0.641 55 V HN 0.451 nan 8.190 nan 0.000 0.445 56 L N -0.867 120.272 121.223 -0.140 0.000 2.017 56 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 56 L C 2.721 179.507 176.870 -0.141 0.000 1.073 56 L CA 1.659 56.437 54.840 -0.104 0.000 0.745 56 L CB -0.968 41.058 42.059 -0.056 0.000 0.894 56 L HN 0.367 nan 8.230 nan 0.000 0.432 57 C N -0.083 119.084 119.300 -0.222 0.000 2.398 57 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 57 C C 3.003 177.795 174.990 -0.329 0.000 1.222 57 C CA 0.785 59.649 59.018 -0.257 0.000 1.746 57 C CB -1.020 26.476 27.740 -0.407 0.000 2.039 57 C HN 0.430 nan 8.230 nan 0.000 0.470 58 R N 0.645 120.802 120.500 -0.571 0.000 2.094 58 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 58 R C 2.112 178.353 176.300 -0.097 0.000 1.137 58 R CA 1.874 57.779 56.100 -0.324 0.000 0.943 58 R CB -0.535 29.594 30.300 -0.285 0.000 0.850 58 R HN 0.684 nan 8.270 nan 0.000 0.433 59 E N 0.438 120.580 120.200 -0.097 0.000 2.033 59 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 59 E C 2.027 178.622 176.600 -0.009 0.000 1.011 59 E CA 1.455 57.831 56.400 -0.040 0.000 0.815 59 E CB -0.243 29.432 29.700 -0.041 0.000 0.755 59 E HN 0.395 nan 8.360 nan 0.000 0.451 60 A N 1.051 123.866 122.820 -0.009 0.000 2.076 60 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 60 A C 2.314 179.930 177.584 0.054 0.000 1.160 60 A CA 1.525 53.575 52.037 0.023 0.000 0.653 60 A CB -0.503 18.512 19.000 0.026 0.000 0.801 60 A HN 0.256 nan 8.150 nan 0.000 0.455 61 V N -4.311 115.649 119.914 0.076 0.000 3.621 61 V HA 0.517 4.637 4.120 -0.000 0.000 0.285 61 V C 1.892 178.037 176.094 0.084 0.000 1.346 61 V CA 0.662 63.027 62.300 0.110 0.000 1.104 61 V CB -0.749 31.193 31.823 0.198 0.000 0.913 61 V HN 0.420 nan 8.190 nan 0.000 0.432 62 A N 2.664 125.518 122.820 0.057 0.000 1.851 62 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 62 A C 1.922 179.531 177.584 0.041 0.000 1.195 62 A CA 2.275 54.339 52.037 0.044 0.000 0.622 62 A CB -0.940 18.076 19.000 0.027 0.000 0.831 62 A HN 0.770 nan 8.150 nan 0.000 0.444 63 D N -1.933 118.490 120.400 0.038 0.000 2.348 63 D HA 0.212 4.852 4.640 -0.000 0.000 0.216 63 D C 1.234 177.557 176.300 0.039 0.000 0.970 63 D CA 1.246 55.266 54.000 0.034 0.000 0.889 63 D CB -0.735 40.083 40.800 0.030 0.000 0.912 63 D HN 1.063 nan 8.370 nan 0.000 0.524 64 G N -0.498 108.331 108.800 0.048 0.000 2.157 64 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 64 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 64 G C -0.018 174.914 174.900 0.054 0.000 0.979 64 G CA 0.196 45.327 45.100 0.051 0.000 0.650 64 G HN 0.592 nan 8.290 nan 0.000 0.529 65 Q N 0.068 119.901 119.800 0.055 0.000 2.325 65 Q HA 0.806 5.146 4.340 -0.000 0.000 0.270 65 Q C -0.198 175.842 176.000 0.065 0.000 1.020 65 Q CA 0.553 56.391 55.803 0.057 0.000 0.785 65 Q CB 1.711 30.477 28.738 0.046 0.000 1.259 65 Q HN 1.508 nan 8.270 nan 0.000 0.452 66 A N 3.342 126.209 122.820 0.077 0.000 2.597 66 A HA 0.643 4.963 4.320 -0.000 0.000 0.292 66 A C -0.824 176.823 177.584 0.106 0.000 1.057 66 A CA -0.582 51.507 52.037 0.086 0.000 0.674 66 A CB 1.313 20.368 19.000 0.092 0.000 1.278 66 A HN 0.776 nan 8.150 nan 0.000 0.416 67 R N -0.045 120.521 120.500 0.112 0.000 2.492 67 R HA 0.359 4.699 4.340 -0.000 0.000 0.219 67 R C 0.847 177.242 176.300 0.159 0.000 0.886 67 R CA 0.710 56.893 56.100 0.140 0.000 1.003 67 R CB 1.483 31.864 30.300 0.135 0.000 1.345 67 R HN 0.974 nan 8.270 nan 0.000 0.631 68 G N -0.116 108.750 108.800 0.110 0.000 2.921 68 G HA2 0.553 4.512 3.960 -0.000 0.000 0.291 68 G HA3 0.553 4.512 3.960 -0.000 0.000 0.291 68 G C -1.775 173.162 174.900 0.060 0.000 1.370 68 G CA -0.317 44.833 45.100 0.084 0.000 0.847 68 G HN -0.054 nan 8.290 nan 0.000 0.532 69 V N -0.583 119.349 119.914 0.031 0.000 2.823 69 V HA 0.573 4.693 4.120 -0.000 0.000 0.296 69 V C -1.249 174.822 176.094 -0.038 0.000 1.250 69 V CA -0.700 61.608 62.300 0.014 0.000 0.939 69 V CB 1.486 33.334 31.823 0.042 0.000 1.062 69 V HN 1.106 nan 8.190 nan 0.000 0.433 70 V N 7.748 127.615 119.914 -0.079 0.000 2.465 70 V HA 0.766 4.886 4.120 -0.000 0.000 0.279 70 V C -0.670 175.294 176.094 -0.216 0.000 1.045 70 V CA 0.201 62.384 62.300 -0.195 0.000 0.938 70 V CB 1.734 33.417 31.823 -0.233 0.000 0.986 70 V HN 0.814 nan 8.190 nan 0.000 0.467 71 V N 7.839 127.576 119.914 -0.295 0.000 2.409 71 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 71 V C -0.616 175.318 176.094 -0.267 0.000 1.017 71 V CA -0.584 61.598 62.300 -0.197 0.000 0.841 71 V CB 1.325 33.091 31.823 -0.096 0.000 1.003 71 V HN 0.748 nan 8.190 nan 0.000 0.426 72 L N 4.256 125.369 121.223 -0.185 0.000 2.309 72 L HA 0.912 5.252 4.340 -0.000 0.000 0.282 72 L C 0.409 177.285 176.870 0.009 0.000 1.036 72 L CA -0.163 54.610 54.840 -0.112 0.000 0.806 72 L CB 1.527 43.532 42.059 -0.089 0.000 1.220 72 L HN 0.717 nan 8.230 nan 0.000 0.429 73 A N 2.098 124.931 122.820 0.023 0.000 2.356 73 A HA 0.885 5.205 4.320 -0.000 0.000 0.323 73 A C 0.320 177.939 177.584 0.058 0.000 1.119 73 A CA -0.580 51.479 52.037 0.038 0.000 0.790 73 A CB 0.940 19.951 19.000 0.017 0.000 1.273 73 A HN 0.735 nan 8.150 nan 0.000 0.452 74 R N -0.687 119.845 120.500 0.054 0.000 3.862 74 R HA -0.119 4.221 4.340 -0.000 0.000 0.398 74 R C -0.461 175.885 176.300 0.076 0.000 1.110 74 R CA 1.264 57.396 56.100 0.053 0.000 1.010 74 R CB -2.023 28.304 30.300 0.045 0.000 1.613 74 R HN 0.790 nan 8.270 nan 0.000 0.530 75 N N -1.021 117.741 118.700 0.104 0.000 2.600 75 N HA 0.468 5.208 4.740 -0.000 0.000 0.272 75 N C -0.073 175.494 175.510 0.096 0.000 1.095 75 N CA 0.347 53.461 53.050 0.106 0.000 0.993 75 N CB 1.549 40.148 38.487 0.187 0.000 1.603 75 N HN 0.059 nan 8.380 nan 0.000 0.526 76 A N 3.014 125.848 122.820 0.023 0.000 2.178 76 A HA 0.085 4.405 4.320 -0.000 0.000 0.211 76 A C 0.805 178.361 177.584 -0.047 0.000 1.157 76 A CA 0.629 52.674 52.037 0.013 0.000 0.780 76 A CB -0.495 18.510 19.000 0.008 0.000 0.828 76 A HN 0.826 nan 8.150 nan 0.000 0.476 77 N N -0.822 117.779 118.700 -0.164 0.000 2.667 77 N HA -0.142 4.598 4.740 -0.000 0.000 0.263 77 N C -0.952 174.475 175.510 -0.138 0.000 1.038 77 N CA 0.912 53.775 53.050 -0.310 0.000 0.749 77 N CB -1.340 36.787 38.487 -0.601 0.000 0.892 77 N HN 0.189 nan 8.380 nan 0.000 0.546 78 V N 0.784 120.654 119.914 -0.074 0.000 2.823 78 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 78 V C 0.808 176.915 176.094 0.021 0.000 1.072 78 V CA -0.549 61.748 62.300 -0.004 0.000 0.937 78 V CB 1.553 33.390 31.823 0.024 0.000 1.013 78 V HN 0.767 nan 8.190 nan 0.000 0.430 79 A N 2.851 125.724 122.820 0.088 0.000 2.415 79 A HA -0.159 4.161 4.320 -0.000 0.000 0.292 79 A C 0.884 178.488 177.584 0.033 0.000 1.452 79 A CA 1.258 53.364 52.037 0.115 0.000 0.750 79 A CB -1.683 17.419 19.000 0.169 0.000 1.099 79 A HN 1.506 nan 8.150 nan 0.000 0.391 80 T N -2.217 112.334 114.554 -0.005 0.000 3.132 80 T HA 0.534 4.884 4.350 -0.000 0.000 0.274 80 T C 1.858 176.545 174.700 -0.022 0.000 1.011 80 T CA 1.002 63.081 62.100 -0.035 0.000 0.899 80 T CB 0.148 68.960 68.868 -0.094 0.000 1.089 80 T HN 2.550 nan 8.240 nan 0.000 0.543 81 G N 2.112 110.907 108.800 -0.008 0.000 2.575 81 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 81 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 81 G C 0.417 175.308 174.900 -0.016 0.000 1.264 81 G CA -0.020 45.075 45.100 -0.009 0.000 0.935 81 G HN 0.532 nan 8.290 nan 0.000 0.568 82 L N 0.663 121.880 121.223 -0.011 0.000 2.056 82 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 82 L C 2.675 179.542 176.870 -0.004 0.000 1.078 82 L CA 3.036 57.870 54.840 -0.009 0.000 0.749 82 L CB -0.828 41.227 42.059 -0.006 0.000 0.901 82 L HN 0.879 nan 8.230 nan 0.000 0.433 83 E N -0.829 119.370 120.200 -0.002 0.000 2.130 83 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 83 E C 2.028 178.628 176.600 0.000 0.000 0.998 83 E CA 1.323 57.726 56.400 0.005 0.000 0.806 83 E CB -0.488 29.215 29.700 0.005 0.000 0.738 83 E HN 0.611 nan 8.360 nan 0.000 0.459 84 G N 0.207 108.992 108.800 -0.025 0.000 2.421 84 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 84 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 84 G C 1.210 176.093 174.900 -0.029 0.000 1.143 84 G CA 0.637 45.702 45.100 -0.059 0.000 0.784 84 G HN 0.326 nan 8.290 nan 0.000 0.541 85 E N 0.620 120.812 120.200 -0.014 0.000 2.028 85 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 85 E C 2.346 178.957 176.600 0.018 0.000 0.988 85 E CA 1.053 57.451 56.400 -0.004 0.000 0.799 85 E CB -0.130 29.564 29.700 -0.011 0.000 0.755 85 E HN 0.509 nan 8.360 nan 0.000 0.447 86 E N 0.942 121.154 120.200 0.021 0.000 2.038 86 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 86 E C 1.985 178.623 176.600 0.062 0.000 1.000 86 E CA 1.084 57.504 56.400 0.034 0.000 0.803 86 E CB -0.073 29.644 29.700 0.029 0.000 0.750 86 E HN 0.144 nan 8.360 nan 0.000 0.448 87 N N 0.534 119.286 118.700 0.086 0.000 2.137 87 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 87 N C 1.584 177.216 175.510 0.204 0.000 1.017 87 N CA 1.328 54.479 53.050 0.167 0.000 0.859 87 N CB -0.393 38.239 38.487 0.240 0.000 1.002 87 N HN 0.186 nan 8.380 nan 0.000 0.428 88 A N 1.689 124.599 122.820 0.150 0.000 1.855 88 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 88 A C 2.226 179.863 177.584 0.088 0.000 1.191 88 A CA 1.237 53.357 52.037 0.137 0.000 0.613 88 A CB -0.371 18.671 19.000 0.070 0.000 0.829 88 A HN 0.293 nan 8.150 nan 0.000 0.442 89 R N -0.396 120.139 120.500 0.057 0.000 2.070 89 R HA -0.154 4.186 4.340 -0.000 0.000 0.233 89 R C 2.298 178.626 176.300 0.045 0.000 1.137 89 R CA 1.460 57.584 56.100 0.038 0.000 0.945 89 R CB -0.595 29.720 30.300 0.025 0.000 0.845 89 R HN 0.789 nan 8.270 nan 0.000 0.430 90 E N 1.157 121.390 120.200 0.055 0.000 2.048 90 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 90 E C 1.967 178.600 176.600 0.056 0.000 1.021 90 E CA 1.966 58.398 56.400 0.053 0.000 0.825 90 E CB 0.026 29.762 29.700 0.061 0.000 0.756 90 E HN 0.130 nan 8.360 nan 0.000 0.454 91 V N 1.385 121.346 119.914 0.078 0.000 2.427 91 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 91 V C 2.652 178.783 176.094 0.063 0.000 1.051 91 V CA 1.822 64.170 62.300 0.080 0.000 1.048 91 V CB -0.682 31.189 31.823 0.080 0.000 0.666 91 V HN 0.297 nan 8.190 nan 0.000 0.456 92 R N 0.529 121.059 120.500 0.050 0.000 2.066 92 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 92 R C 2.395 178.709 176.300 0.022 0.000 1.131 92 R CA 2.081 58.198 56.100 0.029 0.000 0.955 92 R CB -0.391 29.923 30.300 0.024 0.000 0.851 92 R HN 0.624 nan 8.270 nan 0.000 0.432 93 E N 0.504 120.719 120.200 0.024 0.000 2.031 93 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 93 E C 2.012 178.620 176.600 0.014 0.000 0.994 93 E CA 1.477 57.888 56.400 0.018 0.000 0.800 93 E CB -0.942 28.769 29.700 0.019 0.000 0.752 93 E HN 0.574 nan 8.360 nan 0.000 0.447 94 A N 0.461 123.291 122.820 0.017 0.000 1.869 94 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 94 A C 2.746 180.326 177.584 -0.006 0.000 1.203 94 A CA 2.420 54.461 52.037 0.006 0.000 0.638 94 A CB -0.991 18.017 19.000 0.013 0.000 0.831 94 A HN 0.580 nan 8.150 nan 0.000 0.450 95 V N -0.248 119.672 119.914 0.010 0.000 2.392 95 V HA -0.286 3.833 4.120 -0.000 0.000 0.249 95 V C 3.018 179.080 176.094 -0.053 0.000 1.059 95 V CA 2.077 64.366 62.300 -0.019 0.000 1.051 95 V CB -1.320 30.510 31.823 0.011 0.000 0.658 95 V HN 0.686 nan 8.190 nan 0.000 0.455 96 A N 0.291 123.098 122.820 -0.021 0.000 1.845 96 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 96 A C 2.556 180.145 177.584 0.008 0.000 1.195 96 A CA 2.903 54.936 52.037 -0.006 0.000 0.616 96 A CB -0.875 18.133 19.000 0.013 0.000 0.832 96 A HN 0.497 nan 8.150 nan 0.000 0.443 97 R N -0.726 119.778 120.500 0.008 0.000 2.094 97 R HA -0.009 4.331 4.340 -0.000 0.000 0.239 97 R C 2.631 178.941 176.300 0.016 0.000 1.137 97 R CA 2.653 58.763 56.100 0.017 0.000 0.943 97 R CB -1.849 28.456 30.300 0.008 0.000 0.850 97 R HN 1.117 nan 8.270 nan 0.000 0.433 98 A N 0.645 123.452 122.820 -0.022 0.000 1.927 98 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 98 A C 2.280 179.852 177.584 -0.020 0.000 1.185 98 A CA 1.666 53.675 52.037 -0.047 0.000 0.639 98 A CB -0.228 18.703 19.000 -0.116 0.000 0.820 98 A HN 0.469 nan 8.150 nan 0.000 0.451 99 L N -1.002 120.182 121.223 -0.064 0.000 2.607 99 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 99 L C 1.133 178.287 176.870 0.473 0.000 1.123 99 L CA 0.259 55.091 54.840 -0.014 0.000 0.890 99 L CB -0.712 40.928 42.059 -0.698 0.000 1.103 99 L HN 0.590 nan 8.230 nan 0.000 0.468 100 G N 1.952 110.886 108.800 0.224 0.000 2.402 100 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.241 100 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.241 100 G C -0.745 174.273 174.900 0.197 0.000 0.871 100 G CA -0.007 45.205 45.100 0.188 0.000 1.232 100 G HN 0.243 nan 8.290 nan 0.000 0.369 101 L N 2.487 123.786 121.223 0.126 0.000 2.622 101 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 101 L C -2.255 174.655 176.870 0.067 0.000 0.996 101 L CA -2.367 52.539 54.840 0.111 0.000 0.858 101 L CB 2.467 44.600 42.059 0.123 0.000 1.449 101 L HN 0.187 nan 8.230 nan 0.000 0.411 102 P HA 0.056 nan 4.420 nan 0.000 0.267 102 P C 0.273 177.595 177.300 0.037 0.000 1.200 102 P CA -0.051 63.075 63.100 0.042 0.000 0.772 102 P CB 0.781 32.505 31.700 0.040 0.000 0.855 103 E N 1.953 122.170 120.200 0.028 0.000 2.070 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 103 E C 1.647 178.262 176.600 0.025 0.000 1.004 103 E CA 1.436 57.850 56.400 0.023 0.000 0.805 103 E CB -0.618 29.092 29.700 0.018 0.000 0.744 103 E HN 0.680 nan 8.360 nan 0.000 0.451 104 G N -0.188 108.628 108.800 0.026 0.000 3.295 104 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.231 104 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.231 104 G C 0.498 175.421 174.900 0.039 0.000 1.277 104 G CA -0.041 45.076 45.100 0.028 0.000 1.013 104 G HN 0.236 nan 8.290 nan 0.000 0.509 105 E N -1.031 119.196 120.200 0.044 0.000 2.639 105 E HA 0.119 4.469 4.350 -0.000 0.000 0.225 105 E C -0.109 176.526 176.600 0.057 0.000 0.921 105 E CA -0.364 56.071 56.400 0.057 0.000 1.184 105 E CB 0.586 30.324 29.700 0.064 0.000 1.160 105 E HN 0.313 nan 8.360 nan 0.000 0.547 106 M N 2.462 122.087 119.600 0.041 0.000 2.088 106 M HA 0.313 4.793 4.480 -0.000 0.000 0.346 106 M C -1.060 175.259 176.300 0.032 0.000 1.111 106 M CA -0.653 54.664 55.300 0.029 0.000 1.017 106 M CB 0.367 32.974 32.600 0.011 0.000 1.568 106 M HN -0.118 nan 8.290 nan 0.000 0.445 107 L N 5.235 126.484 121.223 0.043 0.000 2.416 107 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 107 L C -0.281 176.605 176.870 0.027 0.000 1.093 107 L CA -0.815 54.055 54.840 0.051 0.000 0.801 107 L CB 1.315 43.433 42.059 0.099 0.000 1.191 107 L HN 0.730 nan 8.230 nan 0.000 0.459 108 I N 1.004 121.591 120.570 0.028 0.000 2.512 108 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 108 I C -0.899 175.240 176.117 0.036 0.000 1.069 108 I CA -0.246 61.062 61.300 0.012 0.000 1.056 108 I CB 1.627 39.636 38.000 0.013 0.000 1.229 108 I HN 0.689 nan 8.210 nan 0.000 0.429 109 A N 4.692 127.527 122.820 0.026 0.000 2.355 109 A HA 0.843 5.162 4.320 -0.000 0.000 0.324 109 A C -0.911 176.697 177.584 0.040 0.000 1.117 109 A CA -0.545 51.522 52.037 0.050 0.000 0.785 109 A CB 1.820 20.854 19.000 0.056 0.000 1.254 109 A HN 0.592 nan 8.150 nan 0.000 0.453 110 S N 0.237 115.976 115.700 0.065 0.000 2.750 110 S HA 0.614 5.084 4.470 -0.000 0.000 0.276 110 S C -0.745 173.897 174.600 0.069 0.000 1.165 110 S CA -0.067 58.186 58.200 0.090 0.000 1.047 110 S CB 1.109 64.398 63.200 0.148 0.000 1.056 110 S HN 1.268 nan 8.310 nan 0.000 0.481 111 T N 2.956 117.546 114.554 0.061 0.000 2.908 111 T HA 0.887 5.237 4.350 -0.000 0.000 0.290 111 T C 0.435 175.162 174.700 0.045 0.000 1.034 111 T CA 0.850 62.977 62.100 0.044 0.000 1.010 111 T CB 1.039 69.925 68.868 0.031 0.000 1.068 111 T HN 1.622 nan 8.240 nan 0.000 0.481 112 G N 1.698 110.517 108.800 0.031 0.000 2.295 112 G HA2 0.016 3.976 3.960 -0.000 0.000 0.195 112 G HA3 0.016 3.976 3.960 -0.000 0.000 0.195 112 G C -0.603 174.306 174.900 0.016 0.000 1.269 112 G CA -0.350 44.765 45.100 0.026 0.000 1.170 112 G HN 1.087 nan 8.290 nan 0.000 0.511 113 V N 1.162 121.085 119.914 0.015 0.000 2.928 113 V HA 0.291 4.411 4.120 -0.000 0.000 0.307 113 V C 1.100 177.188 176.094 -0.010 0.000 1.105 113 V CA 0.844 63.145 62.300 0.002 0.000 1.223 113 V CB 0.574 32.401 31.823 0.007 0.000 0.930 113 V HN 0.583 nan 8.190 nan 0.000 0.499 114 I N 2.280 122.838 120.570 -0.021 0.000 2.607 114 I HA 0.611 4.781 4.170 -0.000 0.000 0.305 114 I C 1.159 177.257 176.117 -0.032 0.000 0.995 114 I CA 0.150 61.432 61.300 -0.029 0.000 1.148 114 I CB 1.572 39.550 38.000 -0.036 0.000 1.323 114 I HN 0.832 nan 8.210 nan 0.000 0.461 115 G N 2.582 111.363 108.800 -0.031 0.000 2.160 115 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.251 115 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.251 115 G C 0.117 175.000 174.900 -0.028 0.000 1.008 115 G CA 0.466 45.552 45.100 -0.024 0.000 0.724 115 G HN 0.959 nan 8.290 nan 0.000 0.514 116 R N -0.091 120.384 120.500 -0.043 0.000 2.480 116 R HA 0.771 5.111 4.340 -0.000 0.000 0.306 116 R C 0.285 176.543 176.300 -0.069 0.000 0.958 116 R CA -0.594 55.485 56.100 -0.034 0.000 0.861 116 R CB 0.729 31.021 30.300 -0.012 0.000 1.171 116 R HN 0.360 nan 8.270 nan 0.000 0.445 117 Q N 1.074 120.848 119.800 -0.045 0.000 2.454 117 Q HA 0.176 4.516 4.340 -0.000 0.000 0.247 117 Q C -0.355 175.653 176.000 0.014 0.000 1.028 117 Q CA 0.066 55.837 55.803 -0.053 0.000 0.910 117 Q CB 0.214 28.952 28.738 0.000 0.000 1.276 117 Q HN 0.637 nan 8.270 nan 0.000 0.489 118 Y N 0.978 121.297 120.300 0.032 0.000 2.330 118 Y HA 0.101 4.651 4.550 -0.000 0.000 0.341 118 Y C -1.419 174.502 175.900 0.035 0.000 1.278 118 Y CA -1.960 56.164 58.100 0.040 0.000 1.453 118 Y CB -0.395 38.096 38.460 0.053 0.000 1.342 118 Y HN 0.381 nan 8.280 nan 0.000 0.590 119 P HA 0.138 nan 4.420 nan 0.000 0.247 119 P C 0.265 177.615 177.300 0.082 0.000 1.756 119 P CA -0.008 63.159 63.100 0.112 0.000 1.117 119 P CB 0.193 31.936 31.700 0.071 0.000 1.869 120 M N 1.146 120.804 119.600 0.098 0.000 2.319 120 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 120 M C 2.131 178.451 176.300 0.034 0.000 1.068 120 M CA 1.434 56.778 55.300 0.072 0.000 1.118 120 M CB -1.537 31.121 32.600 0.096 0.000 1.395 120 M HN 0.317 nan 8.290 nan 0.000 0.435 121 E N -0.101 120.117 120.200 0.030 0.000 2.077 121 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 121 E C 2.217 178.818 176.600 0.001 0.000 0.989 121 E CA 1.820 58.229 56.400 0.014 0.000 0.800 121 E CB -0.897 28.811 29.700 0.014 0.000 0.746 121 E HN 0.504 nan 8.360 nan 0.000 0.452 122 S N -0.873 114.827 115.700 -0.000 0.000 2.425 122 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 122 S C 2.086 176.662 174.600 -0.039 0.000 1.024 122 S CA 0.748 58.938 58.200 -0.017 0.000 0.951 122 S CB -0.338 62.852 63.200 -0.017 0.000 0.796 122 S HN 0.526 nan 8.310 nan 0.000 0.498 123 I N 0.776 121.321 120.570 -0.042 0.000 2.406 123 I HA -0.062 4.108 4.170 -0.000 0.000 0.249 123 I C 2.758 178.836 176.117 -0.064 0.000 1.122 123 I CA 0.778 62.030 61.300 -0.079 0.000 1.431 123 I CB -0.299 37.658 38.000 -0.071 0.000 1.087 123 I HN 0.221 nan 8.210 nan 0.000 0.424 124 R N 1.017 121.499 120.500 -0.030 0.000 2.073 124 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 124 R C 2.660 178.933 176.300 -0.045 0.000 1.134 124 R CA 2.016 58.098 56.100 -0.029 0.000 0.952 124 R CB -0.708 29.587 30.300 -0.009 0.000 0.850 124 R HN 0.453 nan 8.270 nan 0.000 0.433 125 E N 0.457 120.637 120.200 -0.033 0.000 2.085 125 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 125 E C 1.687 178.258 176.600 -0.049 0.000 0.994 125 E CA 1.930 58.310 56.400 -0.033 0.000 0.801 125 E CB -0.954 28.736 29.700 -0.016 0.000 0.743 125 E HN 0.645 nan 8.360 nan 0.000 0.453 126 H N -0.374 118.597 119.070 -0.165 0.000 2.524 126 H HA 0.208 4.764 4.556 0.000 0.000 0.282 126 H C 1.964 177.142 175.328 -0.250 0.000 1.016 126 H CA 0.968 56.880 56.048 -0.227 0.000 1.270 126 H CB -0.151 29.399 29.762 -0.353 0.000 1.394 126 H HN 0.332 nan 8.280 nan 0.000 0.568 127 L N -0.087 120.984 121.223 -0.253 0.000 2.217 127 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 127 L C 2.737 179.475 176.870 -0.221 0.000 1.107 127 L CA 1.352 56.047 54.840 -0.243 0.000 0.783 127 L CB -0.458 41.534 42.059 -0.113 0.000 0.919 127 L HN 0.421 nan 8.230 nan 0.000 0.442 128 K N -0.173 120.122 120.400 -0.175 0.000 2.439 128 K HA -0.095 4.225 4.320 -0.000 0.000 0.197 128 K C 1.768 178.276 176.600 -0.153 0.000 1.041 128 K CA 1.508 57.718 56.287 -0.129 0.000 0.970 128 K CB -1.069 31.381 32.500 -0.085 0.000 0.773 128 K HN 0.516 nan 8.250 nan 0.000 0.479 129 T N -2.051 112.358 114.554 -0.241 0.000 3.085 129 T HA 0.330 4.680 4.350 -0.000 0.000 0.264 129 T C 0.313 174.846 174.700 -0.277 0.000 1.019 129 T CA -0.340 61.632 62.100 -0.215 0.000 0.910 129 T CB -0.287 68.471 68.868 -0.183 0.000 1.059 129 T HN 0.155 nan 8.240 nan 0.000 0.542 130 L N 2.962 123.976 121.223 -0.348 0.000 2.433 130 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 130 L C 0.041 176.769 176.870 -0.237 0.000 1.128 130 L CA 0.378 54.987 54.840 -0.384 0.000 0.875 130 L CB -0.597 41.230 42.059 -0.387 0.000 1.171 130 L HN 0.465 nan 8.230 nan 0.000 0.463 131 E N 4.076 124.155 120.200 -0.203 0.000 2.393 131 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 131 E C -1.433 175.130 176.600 -0.062 0.000 0.918 131 E CA -0.794 55.563 56.400 -0.071 0.000 0.773 131 E CB 0.547 30.253 29.700 0.011 0.000 1.275 131 E HN 0.593 nan 8.360 nan 0.000 0.451 132 W N 1.845 123.118 121.300 -0.046 0.000 2.385 132 W HA 0.364 5.024 4.660 0.000 0.000 0.336 132 W C -1.951 174.567 176.519 -0.000 0.000 1.351 132 W CA -0.188 57.144 57.345 -0.021 0.000 1.295 132 W CB 0.162 29.610 29.460 -0.019 0.000 1.239 132 W HN 0.403 nan 8.180 nan 0.000 0.565 133 P HA 0.268 nan 4.420 nan 0.000 0.280 133 P C -0.402 176.996 177.300 0.163 0.000 1.244 133 P CA -0.393 62.804 63.100 0.162 0.000 0.784 133 P CB 0.787 32.569 31.700 0.137 0.000 0.913 134 A N 2.897 125.785 122.820 0.112 0.000 2.425 134 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 134 A C 0.863 178.490 177.584 0.071 0.000 1.077 134 A CA 0.590 52.676 52.037 0.081 0.000 0.781 134 A CB -0.987 18.047 19.000 0.056 0.000 1.020 134 A HN 0.876 nan 8.150 nan 0.000 0.494 135 G N 0.788 109.622 108.800 0.056 0.000 2.870 135 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.685 135 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.685 135 G C -0.457 174.477 174.900 0.057 0.000 1.556 135 G CA 0.216 45.344 45.100 0.048 0.000 1.042 135 G HN 0.992 nan 8.290 nan 0.000 0.592 136 E N -0.138 120.092 120.200 0.049 0.000 2.259 136 E HA 0.733 5.083 4.350 -0.000 0.000 0.257 136 E C 0.775 177.388 176.600 0.021 0.000 0.998 136 E CA -0.119 56.311 56.400 0.050 0.000 0.866 136 E CB 1.582 31.324 29.700 0.069 0.000 1.220 136 E HN 2.132 nan 8.360 nan 0.000 0.415 137 G N -0.792 107.994 108.800 -0.023 0.000 2.627 137 G HA2 0.136 4.096 3.960 -0.000 0.000 0.214 137 G HA3 0.136 4.096 3.960 -0.000 0.000 0.214 137 G C 0.448 175.240 174.900 -0.180 0.000 1.331 137 G CA -0.139 44.912 45.100 -0.081 0.000 0.891 137 G HN 1.309 nan 8.290 nan 0.000 0.539 138 G N -2.698 106.025 108.800 -0.128 0.000 2.145 138 G HA2 0.056 4.016 3.960 -0.000 0.000 0.176 138 G HA3 0.056 4.016 3.960 -0.000 0.000 0.176 138 G C 0.779 175.606 174.900 -0.122 0.000 1.013 138 G CA 0.572 45.610 45.100 -0.103 0.000 0.689 138 G HN 1.428 nan 8.290 nan 0.000 0.506 139 F N 0.820 120.781 119.950 0.017 0.000 2.234 139 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 139 F C 2.750 178.545 175.800 -0.008 0.000 1.087 139 F CA 2.258 60.257 58.000 -0.003 0.000 1.340 139 F CB -0.586 38.403 39.000 -0.018 0.000 1.031 139 F HN 0.367 nan 8.300 nan 0.000 0.500 140 D N 0.792 121.291 120.400 0.165 0.000 2.149 140 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 140 D C 2.085 178.418 176.300 0.054 0.000 0.990 140 D CA 1.697 55.751 54.000 0.091 0.000 0.839 140 D CB -0.827 40.011 40.800 0.064 0.000 0.948 140 D HN 0.459 nan 8.370 nan 0.000 0.460 141 R N -0.900 119.620 120.500 0.033 0.000 2.280 141 R HA 0.555 4.895 4.340 -0.000 0.000 0.195 141 R C 2.374 178.675 176.300 0.002 0.000 0.935 141 R CA 0.963 57.068 56.100 0.007 0.000 1.033 141 R CB 0.146 30.438 30.300 -0.013 0.000 0.964 141 R HN 0.322 nan 8.270 nan 0.000 0.489 142 A N 1.917 124.749 122.820 0.020 0.000 1.874 142 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 142 A C 2.491 180.098 177.584 0.039 0.000 1.189 142 A CA 1.047 53.099 52.037 0.026 0.000 0.615 142 A CB -0.572 18.459 19.000 0.051 0.000 0.830 142 A HN 0.411 nan 8.150 nan 0.000 0.443 143 A N 0.209 123.067 122.820 0.064 0.000 1.927 143 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 143 A C 2.255 179.852 177.584 0.022 0.000 1.185 143 A CA 1.971 54.034 52.037 0.043 0.000 0.639 143 A CB -0.507 18.520 19.000 0.046 0.000 0.820 143 A HN 0.564 nan 8.150 nan 0.000 0.451 144 R N -1.069 119.442 120.500 0.018 0.000 2.090 144 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 144 R C 2.228 178.528 176.300 0.001 0.000 1.110 144 R CA 0.991 57.095 56.100 0.007 0.000 0.973 144 R CB -0.317 29.986 30.300 0.005 0.000 0.869 144 R HN 0.489 nan 8.270 nan 0.000 0.440 145 A N 1.244 124.063 122.820 -0.003 0.000 2.235 145 A HA 0.014 4.334 4.320 -0.000 0.000 0.208 145 A C 1.887 179.467 177.584 -0.007 0.000 1.172 145 A CA 0.469 52.500 52.037 -0.010 0.000 0.786 145 A CB -0.436 18.551 19.000 -0.021 0.000 0.804 145 A HN 0.458 nan 8.150 nan 0.000 0.479 146 I N -4.678 115.890 120.570 -0.002 0.000 3.854 146 I HA 0.263 4.433 4.170 -0.000 0.000 0.312 146 I C 0.548 176.668 176.117 0.004 0.000 1.273 146 I CA -0.225 61.074 61.300 -0.002 0.000 1.298 146 I CB -0.244 37.756 38.000 0.001 0.000 1.071 146 I HN 0.039 nan 8.210 nan 0.000 0.428 147 M N 2.728 122.330 119.600 0.004 0.000 2.252 147 M HA 0.054 4.534 4.480 -0.000 0.000 0.329 147 M C 1.174 177.478 176.300 0.007 0.000 1.101 147 M CA 1.004 56.307 55.300 0.005 0.000 1.117 147 M CB 0.629 33.231 32.600 0.004 0.000 1.563 147 M HN 0.395 nan 8.290 nan 0.000 0.445 148 T N -3.110 111.448 114.554 0.007 0.000 3.463 148 T HA 0.071 4.421 4.350 -0.000 0.000 0.203 148 T C 1.326 176.030 174.700 0.006 0.000 0.955 148 T CA 0.448 62.554 62.100 0.009 0.000 1.230 148 T CB -0.353 68.522 68.868 0.011 0.000 1.392 148 T HN 0.718 nan 8.240 nan 0.000 0.361 149 T N 0.411 114.967 114.554 0.004 0.000 3.122 149 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 149 T C -0.309 174.392 174.700 0.000 0.000 1.067 149 T CA -0.403 61.698 62.100 0.002 0.000 0.966 149 T CB -0.876 67.992 68.868 0.001 0.000 1.002 149 T HN 0.309 nan 8.240 nan 0.000 0.542 150 D N 2.237 122.638 120.400 0.001 0.000 2.368 150 D HA 0.288 4.928 4.640 -0.000 0.000 0.240 150 D C 1.480 177.780 176.300 -0.000 0.000 1.169 150 D CA 0.530 54.530 54.000 -0.001 0.000 0.906 150 D CB 1.063 41.863 40.800 -0.000 0.000 1.187 150 D HN 0.352 nan 8.370 nan 0.000 0.435 151 T N -3.264 111.289 114.554 -0.001 0.000 2.969 151 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 151 T C 0.852 175.552 174.700 -0.001 0.000 1.021 151 T CA -0.055 62.044 62.100 -0.001 0.000 1.003 151 T CB 0.099 68.966 68.868 -0.002 0.000 1.040 151 T HN 0.453 nan 8.240 nan 0.000 0.492 152 R N 1.399 121.898 120.500 -0.001 0.000 2.740 152 R HA 0.855 5.195 4.340 -0.000 0.000 0.282 152 R C -3.465 172.835 176.300 -0.001 0.000 0.969 152 R CA -2.197 53.903 56.100 -0.001 0.000 0.918 152 R CB -0.303 29.995 30.300 -0.003 0.000 1.175 152 R HN 0.268 nan 8.270 nan 0.000 0.464 153 P HA 0.351 nan 4.420 nan 0.000 0.277 153 P C -1.191 176.108 177.300 -0.001 0.000 1.240 153 P CA -0.409 62.693 63.100 0.003 0.000 0.798 153 P CB 0.728 32.433 31.700 0.008 0.000 0.979 154 K N 1.588 121.986 120.400 -0.003 0.000 2.463 154 K HA 0.512 4.832 4.320 -0.000 0.000 0.255 154 K C -0.680 175.909 176.600 -0.018 0.000 0.942 154 K CA -0.541 55.739 56.287 -0.012 0.000 0.814 154 K CB 2.093 34.584 32.500 -0.016 0.000 1.122 154 K HN 0.431 nan 8.250 nan 0.000 0.425 155 E N 2.764 122.948 120.200 -0.026 0.000 2.343 155 E HA 0.286 4.636 4.350 -0.000 0.000 0.286 155 E C -2.057 174.508 176.600 -0.057 0.000 0.915 155 E CA -0.694 55.681 56.400 -0.042 0.000 0.784 155 E CB 2.170 31.864 29.700 -0.010 0.000 1.251 155 E HN 0.288 nan 8.360 nan 0.000 0.407 156 V N 2.630 122.488 119.914 -0.094 0.000 2.735 156 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 156 V C -0.941 175.083 176.094 -0.117 0.000 1.061 156 V CA -0.028 62.219 62.300 -0.088 0.000 0.913 156 V CB 1.659 33.433 31.823 -0.082 0.000 1.005 156 V HN 0.807 nan 8.190 nan 0.000 0.428 157 R N 4.037 124.486 120.500 -0.084 0.000 2.561 157 R HA 0.894 5.234 4.340 -0.000 0.000 0.297 157 R C -1.789 174.475 176.300 -0.060 0.000 0.969 157 R CA -0.276 55.773 56.100 -0.084 0.000 0.879 157 R CB 1.665 31.933 30.300 -0.052 0.000 1.178 157 R HN 0.890 nan 8.270 nan 0.000 0.445 158 V N 0.950 120.826 119.914 -0.063 0.000 2.808 158 V HA 0.826 4.946 4.120 -0.000 0.000 0.308 158 V C 0.170 176.245 176.094 -0.031 0.000 1.099 158 V CA -0.423 61.851 62.300 -0.042 0.000 0.920 158 V CB 2.001 33.797 31.823 -0.045 0.000 1.014 158 V HN 1.293 nan 8.190 nan 0.000 0.425 159 S N 2.955 118.645 115.700 -0.016 0.000 2.480 159 S HA 0.822 5.292 4.470 -0.000 0.000 0.286 159 S C -0.572 174.025 174.600 -0.005 0.000 1.180 159 S CA -0.566 57.630 58.200 -0.005 0.000 1.075 159 S CB 1.156 64.358 63.200 0.002 0.000 0.996 159 S HN 0.731 nan 8.310 nan 0.000 0.487 160 V N 1.415 121.329 119.914 0.000 0.000 2.482 160 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 160 V C 0.969 177.068 176.094 0.008 0.000 1.026 160 V CA -0.190 62.110 62.300 0.001 0.000 0.856 160 V CB 0.499 32.321 31.823 -0.002 0.000 1.001 160 V HN 1.690 nan 8.190 nan 0.000 0.424 161 G N 3.021 111.825 108.800 0.007 0.000 2.441 161 G HA2 0.090 4.050 3.960 -0.000 0.000 0.298 161 G HA3 0.090 4.050 3.960 -0.000 0.000 0.298 161 G C 1.309 176.217 174.900 0.014 0.000 0.949 161 G CA 1.159 46.264 45.100 0.009 0.000 1.072 161 G HN 2.490 nan 8.290 nan 0.000 0.512 162 G N -2.225 106.585 108.800 0.015 0.000 2.225 162 G HA2 0.165 4.125 3.960 -0.000 0.000 0.254 162 G HA3 0.165 4.125 3.960 -0.000 0.000 0.254 162 G C 0.744 175.662 174.900 0.029 0.000 0.988 162 G CA 1.198 46.311 45.100 0.020 0.000 0.625 162 G HN 2.256 nan 8.290 nan 0.000 0.527 163 A N -0.379 122.459 122.820 0.030 0.000 2.282 163 A HA 0.824 5.144 4.320 -0.000 0.000 0.319 163 A C 0.228 177.835 177.584 0.039 0.000 1.121 163 A CA 0.614 52.677 52.037 0.043 0.000 0.836 163 A CB 1.083 20.111 19.000 0.046 0.000 1.146 163 A HN 0.640 nan 8.150 nan 0.000 0.494 164 T N 1.526 116.115 114.554 0.058 0.000 2.770 164 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 164 T C -0.838 173.867 174.700 0.009 0.000 0.988 164 T CA -0.040 62.084 62.100 0.040 0.000 0.957 164 T CB 0.457 69.367 68.868 0.069 0.000 0.930 164 T HN 0.537 nan 8.240 nan 0.000 0.443 165 L N 5.884 127.080 121.223 -0.044 0.000 2.296 165 L HA 0.828 5.168 4.340 -0.000 0.000 0.286 165 L C -1.221 175.537 176.870 -0.187 0.000 1.023 165 L CA -0.394 54.379 54.840 -0.112 0.000 0.812 165 L CB 1.280 43.286 42.059 -0.088 0.000 1.223 165 L HN 0.410 nan 8.230 nan 0.000 0.421 166 V N 4.421 124.132 119.914 -0.340 0.000 2.686 166 V HA 0.831 4.951 4.120 -0.000 0.000 0.306 166 V C 0.120 175.859 176.094 -0.593 0.000 1.065 166 V CA -0.220 61.790 62.300 -0.484 0.000 0.894 166 V CB 1.837 33.254 31.823 -0.675 0.000 1.004 166 V HN 0.937 nan 8.190 nan 0.000 0.424 167 G N 4.501 113.060 108.800 -0.401 0.000 2.495 167 G HA2 0.807 4.767 3.960 -0.000 0.000 0.318 167 G HA3 0.807 4.767 3.960 -0.000 0.000 0.318 167 G C -0.974 173.788 174.900 -0.229 0.000 1.257 167 G CA -0.653 44.262 45.100 -0.307 0.000 0.962 167 G HN 0.897 nan 8.290 nan 0.000 0.483 168 I N -0.558 119.916 120.570 -0.160 0.000 2.648 168 I HA 0.957 5.127 4.170 -0.000 0.000 0.304 168 I C -0.086 176.001 176.117 -0.050 0.000 1.009 168 I CA -1.248 60.011 61.300 -0.068 0.000 1.114 168 I CB 2.487 40.492 38.000 0.007 0.000 1.293 168 I HN 0.671 nan 8.210 nan 0.000 0.449 169 A N 4.046 126.846 122.820 -0.033 0.000 2.556 169 A HA 0.853 5.173 4.320 -0.000 0.000 0.294 169 A C -1.267 176.309 177.584 -0.015 0.000 1.091 169 A CA -0.652 51.368 52.037 -0.028 0.000 0.704 169 A CB 2.078 21.056 19.000 -0.036 0.000 1.300 169 A HN 0.824 nan 8.150 nan 0.000 0.406 170 K N 0.526 120.919 120.400 -0.011 0.000 2.532 170 K HA 0.680 5.000 4.320 -0.000 0.000 0.265 170 K C -0.704 175.893 176.600 -0.004 0.000 0.948 170 K CA 0.339 56.623 56.287 -0.005 0.000 0.842 170 K CB 1.803 34.304 32.500 0.000 0.000 1.392 170 K HN 2.613 nan 8.250 nan 0.000 0.436 171 G N 0.901 109.700 108.800 -0.003 0.000 3.400 171 G HA2 0.051 4.011 3.960 -0.000 0.000 0.679 171 G HA3 0.051 4.011 3.960 -0.000 0.000 0.679 171 G C -0.414 174.483 174.900 -0.004 0.000 1.239 171 G CA -0.242 44.857 45.100 -0.001 0.000 1.049 171 G HN 1.130 nan 8.290 nan 0.000 0.539 172 V N -0.228 119.684 119.914 -0.003 0.000 3.261 172 V HA 0.811 4.931 4.120 -0.000 0.000 0.330 172 V C 0.880 176.972 176.094 -0.004 0.000 1.461 172 V CA 0.763 63.060 62.300 -0.004 0.000 1.127 172 V CB 0.395 32.215 31.823 -0.005 0.000 1.044 172 V HN 2.196 nan 8.190 nan 0.000 0.499 173 G N -1.048 107.750 108.800 -0.003 0.000 2.660 173 G HA2 0.512 4.472 3.960 -0.000 0.000 0.290 173 G HA3 0.512 4.472 3.960 -0.000 0.000 0.290 173 G C -0.281 174.617 174.900 -0.003 0.000 1.432 173 G CA -0.510 44.588 45.100 -0.004 0.000 0.807 173 G HN 0.733 nan 8.290 nan 0.000 0.485 174 M N -0.694 118.903 119.600 -0.004 0.000 2.206 174 M HA -0.178 4.302 4.480 -0.000 0.000 0.197 174 M C -1.283 175.017 176.300 0.000 0.000 0.375 174 M CA 0.441 55.738 55.300 -0.004 0.000 0.410 174 M CB -0.850 31.748 32.600 -0.003 0.000 1.204 174 M HN 0.577 nan 8.290 nan 0.000 0.932 175 L N 1.549 122.771 121.223 -0.001 0.000 2.454 175 L HA 0.522 4.862 4.340 -0.000 0.000 0.258 175 L C -0.551 176.319 176.870 -0.001 0.000 1.025 175 L CA 0.223 55.063 54.840 -0.001 0.000 0.901 175 L CB 1.429 43.486 42.059 -0.003 0.000 1.210 175 L HN 0.342 nan 8.230 nan 0.000 0.457 176 E N 4.613 124.813 120.200 0.001 0.000 2.759 176 E HA 0.424 4.774 4.350 -0.000 0.000 0.318 176 E C -2.507 174.094 176.600 0.002 0.000 1.093 176 E CA -1.254 55.146 56.400 -0.000 0.000 0.762 176 E CB 0.852 30.552 29.700 0.000 0.000 1.543 176 E HN 0.385 nan 8.360 nan 0.000 0.381 177 P HA 0.263 nan 4.420 nan 0.000 0.272 177 P C -0.971 176.329 177.300 0.000 0.000 1.223 177 P CA -0.096 63.004 63.100 -0.000 0.000 0.784 177 P CB 0.609 32.303 31.700 -0.010 0.000 0.923 178 D N 1.063 121.466 120.400 0.006 0.000 2.934 178 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 178 D C -1.085 175.224 176.300 0.015 0.000 1.293 178 D CA -0.144 53.861 54.000 0.008 0.000 0.812 178 D CB -0.237 40.570 40.800 0.013 0.000 1.439 178 D HN 0.133 nan 8.370 nan 0.000 0.555 179 M N 1.367 120.968 119.600 0.001 0.000 2.478 179 M HA 0.846 5.326 4.480 -0.000 0.000 0.327 179 M C 0.039 176.340 176.300 0.003 0.000 1.187 179 M CA -0.515 54.787 55.300 0.004 0.000 1.022 179 M CB 2.092 34.664 32.600 -0.047 0.000 1.629 179 M HN 0.314 nan 8.290 nan 0.000 0.461 180 A N 0.000 122.840 122.820 0.034 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.060 52.037 0.039 0.000 0.836 180 A CB 0.000 19.028 19.000 0.047 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486