REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w4n_1_C DATA FIRST_RESID 8 DATA SEQUENCE TPRGFVVHTA PVGLADDGRD DFTVLASTAP ATVSAVFTRS RFAGPSVVLC DATA SEQUENCE REAVADGQAR GVVVLARNAN VATGLEGEEN AREVREAVAR ALGLPEGEML DATA SEQUENCE IASTGVIGRQ YPMESIREHL KTLEWPAGEG GFDRAARAIM TTDTRPKEVR DATA SEQUENCE VSVGGATLVG IAKGVGMLEP DMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.753 174.700 0.088 0.000 1.109 8 T CA 0.000 62.138 62.100 0.063 0.000 1.349 8 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 9 P HA 0.358 nan 4.420 nan 0.000 0.268 9 P C -0.417 177.056 177.300 0.288 0.000 1.208 9 P CA -0.094 63.115 63.100 0.182 0.000 0.777 9 P CB 0.560 32.391 31.700 0.219 0.000 0.875 10 R N 0.625 121.256 120.500 0.219 0.000 2.441 10 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 10 R C 1.265 177.626 176.300 0.102 0.000 1.070 10 R CA 0.434 56.623 56.100 0.150 0.000 1.047 10 R CB 0.127 30.470 30.300 0.072 0.000 1.016 10 R HN 0.908 nan 8.270 nan 0.000 0.477 11 G N 1.572 110.390 108.800 0.029 0.000 2.136 11 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 11 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 11 G C -0.441 174.314 174.900 -0.242 0.000 0.989 11 G CA -0.233 44.785 45.100 -0.137 0.000 0.682 11 G HN 0.438 nan 8.290 nan 0.000 0.522 12 F N 0.075 120.125 119.950 0.168 0.000 2.482 12 F HA 0.668 5.195 4.527 -0.000 0.000 0.331 12 F C 0.593 176.467 175.800 0.124 0.000 1.115 12 F CA -0.678 57.440 58.000 0.197 0.000 0.955 12 F CB 2.173 41.397 39.000 0.372 0.000 1.136 12 F HN 0.309 nan 8.300 nan 0.000 0.452 13 V N 0.701 120.752 119.914 0.229 0.000 3.046 13 V HA 0.917 5.037 4.120 -0.000 0.000 0.316 13 V C -1.067 175.002 176.094 -0.042 0.000 1.104 13 V CA -1.057 61.311 62.300 0.114 0.000 1.006 13 V CB 1.926 33.879 31.823 0.217 0.000 1.058 13 V HN 0.426 nan 8.190 nan 0.000 0.440 14 V N 1.473 121.337 119.914 -0.083 0.000 2.524 14 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 14 V C -0.932 175.151 176.094 -0.018 0.000 1.035 14 V CA -0.385 61.831 62.300 -0.140 0.000 0.867 14 V CB 1.236 32.865 31.823 -0.323 0.000 1.004 14 V HN 1.146 nan 8.190 nan 0.000 0.426 15 H N 3.381 122.413 119.070 -0.064 0.000 2.552 15 H HA 0.691 5.247 4.556 -0.000 0.000 0.311 15 H C 0.093 175.425 175.328 0.007 0.000 1.071 15 H CA 0.225 56.274 56.048 0.002 0.000 1.307 15 H CB 1.174 30.954 29.762 0.030 0.000 1.416 15 H HN 0.798 nan 8.280 nan 0.000 0.464 16 T N 2.458 116.870 114.554 -0.237 0.000 2.876 16 T HA 0.835 5.185 4.350 -0.000 0.000 0.289 16 T C -0.783 173.784 174.700 -0.222 0.000 1.014 16 T CA -0.583 61.434 62.100 -0.139 0.000 0.986 16 T CB 1.775 70.594 68.868 -0.082 0.000 1.021 16 T HN 0.779 nan 8.240 nan 0.000 0.458 17 A N 3.041 125.818 122.820 -0.072 0.000 2.594 17 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 17 A C -3.257 174.249 177.584 -0.129 0.000 1.061 17 A CA -1.652 50.303 52.037 -0.137 0.000 0.689 17 A CB 1.423 20.308 19.000 -0.192 0.000 1.280 17 A HN 0.655 nan 8.150 nan 0.000 0.406 18 P HA 0.462 nan 4.420 nan 0.000 0.284 18 P C -0.082 177.090 177.300 -0.213 0.000 1.253 18 P CA -0.138 62.887 63.100 -0.124 0.000 0.800 18 P CB 1.491 33.139 31.700 -0.086 0.000 0.961 19 V N 0.943 120.757 119.914 -0.165 0.000 3.329 19 V HA 0.314 4.434 4.120 -0.000 0.000 0.317 19 V C 1.384 177.408 176.094 -0.117 0.000 1.495 19 V CA 0.329 62.501 62.300 -0.213 0.000 1.105 19 V CB -0.101 31.532 31.823 -0.316 0.000 0.985 19 V HN 0.868 nan 8.190 nan 0.000 0.475 20 G N 1.204 109.961 108.800 -0.072 0.000 2.176 20 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 20 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 20 G C 0.633 175.521 174.900 -0.019 0.000 1.024 20 G CA 0.707 45.783 45.100 -0.040 0.000 0.755 20 G HN 0.479 nan 8.290 nan 0.000 0.507 21 L N -0.502 120.713 121.223 -0.013 0.000 2.275 21 L HA 0.381 4.720 4.340 -0.000 0.000 0.215 21 L C 1.888 178.776 176.870 0.030 0.000 1.119 21 L CA 1.580 56.433 54.840 0.021 0.000 0.790 21 L CB -0.155 41.923 42.059 0.033 0.000 0.919 21 L HN 0.626 nan 8.230 nan 0.000 0.443 22 A N -1.254 121.575 122.820 0.015 0.000 2.384 22 A HA 0.559 4.878 4.320 -0.000 0.000 0.312 22 A C -0.396 177.189 177.584 0.002 0.000 1.113 22 A CA -0.008 52.037 52.037 0.012 0.000 0.779 22 A CB 0.508 19.515 19.000 0.012 0.000 1.307 22 A HN 0.143 nan 8.150 nan 0.000 0.436 23 D N 0.947 121.348 120.400 0.002 0.000 2.508 23 D HA 0.411 5.051 4.640 -0.000 0.000 0.224 23 D C -0.033 176.264 176.300 -0.004 0.000 1.171 23 D CA 0.259 54.257 54.000 -0.003 0.000 1.006 23 D CB -0.170 40.630 40.800 -0.000 0.000 1.073 23 D HN 0.582 nan 8.370 nan 0.000 0.513 24 D N -1.382 119.014 120.400 -0.007 0.000 2.480 24 D HA 0.184 4.824 4.640 -0.000 0.000 0.276 24 D C 1.415 177.708 176.300 -0.012 0.000 1.294 24 D CA 0.767 54.763 54.000 -0.007 0.000 0.829 24 D CB -0.477 40.321 40.800 -0.004 0.000 1.242 24 D HN 0.998 nan 8.370 nan 0.000 0.513 25 G N 1.163 109.952 108.800 -0.018 0.000 2.160 25 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.251 25 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.251 25 G C 0.209 175.093 174.900 -0.025 0.000 1.008 25 G CA 0.310 45.395 45.100 -0.024 0.000 0.724 25 G HN 0.552 nan 8.290 nan 0.000 0.514 26 R N 0.512 120.999 120.500 -0.021 0.000 2.500 26 R HA 0.348 4.688 4.340 -0.000 0.000 0.275 26 R C -0.683 175.603 176.300 -0.023 0.000 1.051 26 R CA -0.577 55.513 56.100 -0.018 0.000 1.088 26 R CB 0.318 30.612 30.300 -0.009 0.000 1.063 26 R HN 0.090 nan 8.270 nan 0.000 0.511 27 D N 2.099 122.485 120.400 -0.023 0.000 2.434 27 D HA 0.006 4.646 4.640 -0.000 0.000 0.252 27 D C 0.049 176.346 176.300 -0.004 0.000 1.185 27 D CA 0.857 54.844 54.000 -0.022 0.000 0.886 27 D CB 0.691 41.475 40.800 -0.025 0.000 1.148 27 D HN 0.445 nan 8.370 nan 0.000 0.483 28 D N 1.340 121.749 120.400 0.015 0.000 2.704 28 D HA 0.067 4.707 4.640 -0.000 0.000 0.291 28 D C -0.625 175.723 176.300 0.081 0.000 1.610 28 D CA -0.506 53.511 54.000 0.029 0.000 0.807 28 D CB -1.008 39.803 40.800 0.018 0.000 1.233 28 D HN 0.257 nan 8.370 nan 0.000 0.445 29 F N 1.002 120.904 119.950 -0.079 0.000 2.557 29 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 29 F C -1.604 174.197 175.800 0.002 0.000 1.141 29 F CA -0.063 57.901 58.000 -0.060 0.000 0.922 29 F CB 2.278 41.209 39.000 -0.114 0.000 1.194 29 F HN -0.193 nan 8.300 nan 0.000 0.443 30 T N 5.627 119.894 114.554 -0.478 0.000 2.916 30 T HA 0.618 4.968 4.350 -0.000 0.000 0.298 30 T C -1.476 173.000 174.700 -0.375 0.000 1.031 30 T CA -0.629 61.320 62.100 -0.251 0.000 0.993 30 T CB 1.926 70.711 68.868 -0.137 0.000 1.045 30 T HN 0.387 nan 8.240 nan 0.000 0.454 31 V N 3.786 123.591 119.914 -0.182 0.000 2.531 31 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 31 V C -1.022 175.007 176.094 -0.108 0.000 1.034 31 V CA -0.854 61.337 62.300 -0.183 0.000 0.865 31 V CB 1.849 33.559 31.823 -0.187 0.000 0.995 31 V HN 0.676 nan 8.190 nan 0.000 0.424 32 L N 5.170 126.336 121.223 -0.095 0.000 2.305 32 L HA 0.939 5.279 4.340 -0.000 0.000 0.284 32 L C -0.016 176.875 176.870 0.034 0.000 1.013 32 L CA -0.268 54.541 54.840 -0.053 0.000 0.819 32 L CB 0.895 42.937 42.059 -0.028 0.000 1.227 32 L HN 0.800 nan 8.230 nan 0.000 0.417 33 A N 3.133 126.007 122.820 0.090 0.000 2.498 33 A HA 0.797 5.117 4.320 -0.000 0.000 0.298 33 A C -1.016 176.706 177.584 0.231 0.000 1.075 33 A CA -0.463 51.647 52.037 0.122 0.000 0.714 33 A CB 1.731 20.660 19.000 -0.118 0.000 1.299 33 A HN 0.691 nan 8.150 nan 0.000 0.407 34 S N -0.159 115.614 115.700 0.121 0.000 2.475 34 S HA 0.459 4.929 4.470 -0.000 0.000 0.298 34 S C 1.155 175.780 174.600 0.042 0.000 1.119 34 S CA 0.295 58.367 58.200 -0.212 0.000 1.085 34 S CB 0.935 63.884 63.200 -0.418 0.000 1.028 34 S HN 1.410 nan 8.310 nan 0.000 0.489 35 T N 1.901 116.406 114.554 -0.083 0.000 3.085 35 T HA 0.391 4.741 4.350 -0.000 0.000 0.263 35 T C 0.619 175.224 174.700 -0.158 0.000 1.127 35 T CA 0.384 62.386 62.100 -0.163 0.000 1.103 35 T CB -0.152 68.571 68.868 -0.242 0.000 0.921 35 T HN 0.776 nan 8.240 nan 0.000 0.510 36 A N 1.685 124.419 122.820 -0.143 0.000 2.350 36 A HA 0.782 5.102 4.320 -0.000 0.000 0.318 36 A C -2.866 174.685 177.584 -0.055 0.000 1.132 36 A CA -2.459 49.519 52.037 -0.099 0.000 0.811 36 A CB 0.778 19.715 19.000 -0.104 0.000 1.313 36 A HN 0.138 nan 8.150 nan 0.000 0.454 37 P HA 0.308 nan 4.420 nan 0.000 0.265 37 P C -0.596 176.707 177.300 0.006 0.000 1.187 37 P CA 0.567 63.669 63.100 0.003 0.000 0.766 37 P CB 0.646 32.350 31.700 0.007 0.000 0.820 38 A N 1.893 124.734 122.820 0.035 0.000 2.435 38 A HA 0.663 4.983 4.320 -0.000 0.000 0.304 38 A C -0.148 177.480 177.584 0.072 0.000 1.064 38 A CA -0.478 51.597 52.037 0.063 0.000 0.727 38 A CB 0.912 19.974 19.000 0.103 0.000 1.284 38 A HN 0.525 nan 8.150 nan 0.000 0.415 39 T N -0.802 113.795 114.554 0.073 0.000 2.897 39 T HA 0.535 4.885 4.350 -0.000 0.000 0.294 39 T C -0.161 174.586 174.700 0.078 0.000 1.004 39 T CA -0.466 61.672 62.100 0.065 0.000 1.106 39 T CB 1.122 70.021 68.868 0.051 0.000 0.949 39 T HN 1.455 nan 8.240 nan 0.000 0.520 40 V N 2.110 122.064 119.914 0.068 0.000 2.823 40 V HA 0.751 4.871 4.120 -0.000 0.000 0.312 40 V C -0.955 175.164 176.094 0.042 0.000 1.072 40 V CA -0.576 61.765 62.300 0.067 0.000 0.937 40 V CB 2.485 34.358 31.823 0.083 0.000 1.013 40 V HN 1.223 nan 8.190 nan 0.000 0.430 41 S N 4.651 120.361 115.700 0.017 0.000 2.594 41 S HA 0.941 5.411 4.470 -0.000 0.000 0.296 41 S C -0.596 173.963 174.600 -0.068 0.000 1.124 41 S CA -0.236 57.955 58.200 -0.015 0.000 1.011 41 S CB 1.647 64.835 63.200 -0.021 0.000 1.016 41 S HN 1.435 nan 8.310 nan 0.000 0.485 42 A N 1.953 124.693 122.820 -0.133 0.000 2.515 42 A HA 0.906 5.226 4.320 -0.000 0.000 0.298 42 A C -0.638 176.581 177.584 -0.608 0.000 1.059 42 A CA -0.945 50.882 52.037 -0.350 0.000 0.698 42 A CB 1.322 20.127 19.000 -0.325 0.000 1.289 42 A HN 1.453 nan 8.150 nan 0.000 0.404 43 V N -1.159 118.323 119.914 -0.722 0.000 2.914 43 V HA 0.999 5.118 4.120 -0.000 0.000 0.314 43 V C -0.937 174.696 176.094 -0.768 0.000 1.084 43 V CA -1.007 60.919 62.300 -0.623 0.000 0.963 43 V CB 1.305 32.980 31.823 -0.246 0.000 1.025 43 V HN 0.812 nan 8.190 nan 0.000 0.432 44 F N -0.360 119.597 119.950 0.012 0.000 2.626 44 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 44 F C 0.658 176.467 175.800 0.014 0.000 1.088 44 F CA -0.737 57.271 58.000 0.013 0.000 0.949 44 F CB 2.043 41.051 39.000 0.013 0.000 1.322 44 F HN 0.796 nan 8.300 nan 0.000 0.461 45 T N 0.534 115.220 114.554 0.219 0.000 2.848 45 T HA 0.013 4.363 4.350 -0.000 0.000 0.340 45 T C 0.839 175.610 174.700 0.118 0.000 1.091 45 T CA 0.404 62.583 62.100 0.131 0.000 1.123 45 T CB 0.364 69.295 68.868 0.106 0.000 1.042 45 T HN 0.690 nan 8.240 nan 0.000 0.544 46 R N 1.594 122.143 120.500 0.081 0.000 2.543 46 R HA 0.200 4.540 4.340 -0.000 0.000 0.323 46 R C 0.670 177.002 176.300 0.053 0.000 1.002 46 R CA -0.267 55.871 56.100 0.064 0.000 1.106 46 R CB 0.405 30.737 30.300 0.054 0.000 1.280 46 R HN 0.584 nan 8.270 nan 0.000 0.549 47 S N 0.961 116.699 115.700 0.063 0.000 2.560 47 S HA 0.032 4.502 4.470 -0.000 0.000 0.284 47 S C 1.421 176.063 174.600 0.070 0.000 1.327 47 S CA -0.459 57.786 58.200 0.074 0.000 1.055 47 S CB 0.858 64.112 63.200 0.090 0.000 0.868 47 S HN 0.189 nan 8.310 nan 0.000 0.506 48 R N 2.802 123.351 120.500 0.082 0.000 2.127 48 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 48 R C 0.838 177.138 176.300 -0.000 0.000 1.134 48 R CA 1.437 57.566 56.100 0.048 0.000 0.975 48 R CB -0.693 29.658 30.300 0.085 0.000 0.865 48 R HN 0.781 nan 8.270 nan 0.000 0.447 49 F N 1.063 121.010 119.950 -0.006 0.000 2.701 49 F HA 0.282 4.809 4.527 -0.000 0.000 0.295 49 F C 0.846 176.638 175.800 -0.013 0.000 1.165 49 F CA -0.558 57.436 58.000 -0.011 0.000 1.399 49 F CB -0.098 38.897 39.000 -0.009 0.000 0.996 49 F HN -0.092 nan 8.300 nan 0.000 0.513 50 A N 0.653 123.517 122.820 0.073 0.000 2.587 50 A HA 0.333 4.653 4.320 -0.000 0.000 0.233 50 A C 1.054 178.647 177.584 0.015 0.000 1.049 50 A CA 0.609 52.669 52.037 0.039 0.000 0.754 50 A CB -0.354 18.646 19.000 -0.001 0.000 0.977 50 A HN 0.432 nan 8.150 nan 0.000 0.509 51 G N 1.486 110.296 108.800 0.017 0.000 2.504 51 G HA2 0.492 4.452 3.960 -0.000 0.000 0.288 51 G HA3 0.492 4.452 3.960 -0.000 0.000 0.288 51 G C -1.145 173.731 174.900 -0.039 0.000 1.182 51 G CA -0.830 44.269 45.100 -0.002 0.000 0.894 51 G HN 0.523 nan 8.290 nan 0.000 0.521 52 P HA -0.073 nan 4.420 nan 0.000 0.222 52 P C 1.758 179.023 177.300 -0.058 0.000 1.147 52 P CA 0.941 64.005 63.100 -0.060 0.000 0.790 52 P CB 0.227 31.892 31.700 -0.059 0.000 0.780 53 S N 0.044 115.720 115.700 -0.039 0.000 2.383 53 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 53 S C 2.078 176.619 174.600 -0.099 0.000 1.030 53 S CA 1.289 59.471 58.200 -0.031 0.000 1.002 53 S CB -1.180 62.030 63.200 0.017 0.000 0.829 53 S HN 0.038 nan 8.310 nan 0.000 0.467 54 V N 1.188 121.022 119.914 -0.133 0.000 2.379 54 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 54 V C 2.297 178.166 176.094 -0.375 0.000 1.044 54 V CA 1.126 63.261 62.300 -0.274 0.000 1.036 54 V CB -0.633 31.086 31.823 -0.173 0.000 0.664 54 V HN 0.344 nan 8.190 nan 0.000 0.453 55 V N 0.027 119.811 119.914 -0.217 0.000 2.307 55 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 55 V C 2.283 178.268 176.094 -0.181 0.000 1.045 55 V CA 1.909 64.098 62.300 -0.185 0.000 1.024 55 V CB -0.515 31.241 31.823 -0.111 0.000 0.651 55 V HN 0.440 nan 8.190 nan 0.000 0.449 56 L N -1.109 120.031 121.223 -0.140 0.000 2.093 56 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 56 L C 2.658 179.460 176.870 -0.114 0.000 1.085 56 L CA 1.174 55.957 54.840 -0.095 0.000 0.755 56 L CB -0.832 41.195 42.059 -0.053 0.000 0.904 56 L HN 0.362 nan 8.230 nan 0.000 0.435 57 C N 0.178 119.362 119.300 -0.192 0.000 2.401 57 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 57 C C 3.009 177.840 174.990 -0.265 0.000 1.233 57 C CA 0.884 59.764 59.018 -0.230 0.000 1.753 57 C CB -0.950 26.552 27.740 -0.396 0.000 2.029 57 C HN 0.451 nan 8.230 nan 0.000 0.478 58 R N 0.634 120.874 120.500 -0.433 0.000 2.073 58 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 58 R C 2.044 178.328 176.300 -0.028 0.000 1.134 58 R CA 1.481 57.458 56.100 -0.206 0.000 0.952 58 R CB -0.529 29.663 30.300 -0.180 0.000 0.850 58 R HN 0.669 nan 8.270 nan 0.000 0.433 59 E N 0.843 121.011 120.200 -0.053 0.000 2.085 59 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 59 E C 2.121 178.730 176.600 0.015 0.000 0.994 59 E CA 1.243 57.635 56.400 -0.013 0.000 0.801 59 E CB -0.161 29.524 29.700 -0.026 0.000 0.743 59 E HN 0.375 nan 8.360 nan 0.000 0.453 60 A N 1.071 123.901 122.820 0.017 0.000 1.883 60 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 60 A C 2.496 180.121 177.584 0.069 0.000 1.186 60 A CA 1.922 53.985 52.037 0.042 0.000 0.624 60 A CB -0.825 18.203 19.000 0.048 0.000 0.822 60 A HN 0.260 nan 8.150 nan 0.000 0.444 61 V N -3.116 116.861 119.914 0.105 0.000 3.306 61 V HA 0.287 4.407 4.120 -0.000 0.000 0.264 61 V C 2.299 178.450 176.094 0.095 0.000 1.149 61 V CA 0.977 63.350 62.300 0.122 0.000 1.143 61 V CB -1.240 30.705 31.823 0.203 0.000 0.767 61 V HN 0.535 nan 8.190 nan 0.000 0.476 62 A N 2.584 125.452 122.820 0.079 0.000 1.903 62 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 62 A C 1.802 179.415 177.584 0.048 0.000 1.191 62 A CA 2.473 54.545 52.037 0.060 0.000 0.638 62 A CB -0.999 18.027 19.000 0.042 0.000 0.823 62 A HN 0.835 nan 8.150 nan 0.000 0.451 63 D N -1.950 118.476 120.400 0.043 0.000 2.325 63 D HA 0.325 4.964 4.640 -0.000 0.000 0.234 63 D C 1.032 177.355 176.300 0.038 0.000 1.122 63 D CA 0.623 54.645 54.000 0.036 0.000 0.850 63 D CB -0.966 39.853 40.800 0.032 0.000 0.921 63 D HN 0.853 nan 8.370 nan 0.000 0.513 64 G N 0.002 108.829 108.800 0.046 0.000 2.258 64 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.274 64 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.274 64 G C -0.003 174.926 174.900 0.049 0.000 1.021 64 G CA 0.427 45.554 45.100 0.046 0.000 0.798 64 G HN 0.598 nan 8.290 nan 0.000 0.507 65 Q N -0.604 119.228 119.800 0.053 0.000 2.295 65 Q HA 0.760 5.100 4.340 -0.000 0.000 0.259 65 Q C -0.309 175.727 176.000 0.061 0.000 0.966 65 Q CA 0.481 56.315 55.803 0.053 0.000 0.763 65 Q CB 1.621 30.384 28.738 0.042 0.000 1.283 65 Q HN 1.347 nan 8.270 nan 0.000 0.445 66 A N 3.141 126.004 122.820 0.072 0.000 2.609 66 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 66 A C -0.679 176.960 177.584 0.091 0.000 1.096 66 A CA -0.603 51.480 52.037 0.077 0.000 0.684 66 A CB 1.530 20.581 19.000 0.086 0.000 1.282 66 A HN 0.728 nan 8.150 nan 0.000 0.412 67 R N -0.325 120.229 120.500 0.091 0.000 2.531 67 R HA 0.410 4.749 4.340 -0.000 0.000 0.316 67 R C 0.557 176.928 176.300 0.119 0.000 0.955 67 R CA 0.571 56.735 56.100 0.107 0.000 1.120 67 R CB 1.555 31.917 30.300 0.104 0.000 1.361 67 R HN 1.123 nan 8.270 nan 0.000 0.534 68 G N -0.255 108.601 108.800 0.093 0.000 2.428 68 G HA2 0.419 4.379 3.960 -0.000 0.000 0.304 68 G HA3 0.419 4.379 3.960 -0.000 0.000 0.304 68 G C -2.002 172.925 174.900 0.044 0.000 1.303 68 G CA -0.344 44.802 45.100 0.077 0.000 0.825 68 G HN -0.066 nan 8.290 nan 0.000 0.484 69 V N -0.918 119.001 119.914 0.009 0.000 2.969 69 V HA 0.718 4.838 4.120 -0.000 0.000 0.304 69 V C -1.148 174.896 176.094 -0.084 0.000 1.192 69 V CA -0.701 61.591 62.300 -0.013 0.000 0.962 69 V CB 1.925 33.764 31.823 0.027 0.000 1.045 69 V HN 1.278 nan 8.190 nan 0.000 0.428 70 V N 6.841 126.692 119.914 -0.106 0.000 2.459 70 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 70 V C -1.027 174.961 176.094 -0.177 0.000 1.029 70 V CA -0.039 62.129 62.300 -0.220 0.000 0.874 70 V CB 1.871 33.559 31.823 -0.225 0.000 0.985 70 V HN 0.728 nan 8.190 nan 0.000 0.438 71 V N 7.646 127.407 119.914 -0.256 0.000 2.525 71 V HA 0.521 4.641 4.120 -0.000 0.000 0.299 71 V C -0.733 175.271 176.094 -0.150 0.000 1.034 71 V CA -0.575 61.646 62.300 -0.131 0.000 0.863 71 V CB 1.564 33.339 31.823 -0.080 0.000 0.999 71 V HN 0.739 nan 8.190 nan 0.000 0.423 72 L N 4.035 125.236 121.223 -0.037 0.000 2.317 72 L HA 0.907 5.247 4.340 -0.000 0.000 0.281 72 L C 0.345 177.249 176.870 0.057 0.000 1.024 72 L CA -0.185 54.663 54.840 0.013 0.000 0.810 72 L CB 1.831 43.902 42.059 0.020 0.000 1.240 72 L HN 0.779 nan 8.230 nan 0.000 0.427 73 A N 2.226 125.075 122.820 0.049 0.000 2.342 73 A HA 0.844 5.164 4.320 -0.000 0.000 0.323 73 A C 0.436 178.054 177.584 0.058 0.000 1.125 73 A CA -0.406 51.659 52.037 0.047 0.000 0.785 73 A CB 0.925 19.941 19.000 0.026 0.000 1.221 73 A HN 0.741 nan 8.150 nan 0.000 0.463 74 R N -0.633 119.903 120.500 0.060 0.000 3.728 74 R HA -0.128 4.212 4.340 -0.000 0.000 0.478 74 R C -0.299 176.052 176.300 0.084 0.000 0.932 74 R CA 1.518 57.653 56.100 0.058 0.000 1.317 74 R CB -1.715 28.611 30.300 0.043 0.000 1.987 74 R HN 0.762 nan 8.270 nan 0.000 0.509 75 N N -0.662 118.116 118.700 0.130 0.000 2.454 75 N HA 0.543 5.282 4.740 -0.000 0.000 0.291 75 N C 0.290 175.904 175.510 0.173 0.000 1.079 75 N CA 0.366 53.514 53.050 0.163 0.000 0.893 75 N CB 1.786 40.425 38.487 0.253 0.000 1.512 75 N HN 0.079 nan 8.380 nan 0.000 0.497 76 A N 3.217 126.086 122.820 0.081 0.000 2.066 76 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 76 A C 0.818 178.406 177.584 0.008 0.000 1.157 76 A CA 0.760 52.830 52.037 0.055 0.000 0.670 76 A CB -0.577 18.441 19.000 0.030 0.000 0.804 76 A HN 0.848 nan 8.150 nan 0.000 0.453 77 N N -1.148 117.496 118.700 -0.094 0.000 2.667 77 N HA -0.141 4.599 4.740 -0.000 0.000 0.263 77 N C -1.104 174.322 175.510 -0.140 0.000 1.038 77 N CA 0.952 53.829 53.050 -0.288 0.000 0.749 77 N CB -1.378 36.723 38.487 -0.642 0.000 0.892 77 N HN 0.219 nan 8.380 nan 0.000 0.546 78 V N 0.828 120.702 119.914 -0.066 0.000 2.686 78 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 78 V C 0.866 176.990 176.094 0.049 0.000 1.065 78 V CA -0.337 61.968 62.300 0.009 0.000 0.894 78 V CB 1.384 33.231 31.823 0.040 0.000 1.004 78 V HN 0.835 nan 8.190 nan 0.000 0.424 79 A N 3.191 126.087 122.820 0.127 0.000 2.832 79 A HA -0.182 4.138 4.320 -0.000 0.000 0.280 79 A C 1.074 178.698 177.584 0.067 0.000 1.464 79 A CA 1.360 53.511 52.037 0.190 0.000 0.804 79 A CB -2.076 17.092 19.000 0.280 0.000 1.020 79 A HN 1.542 nan 8.150 nan 0.000 0.563 80 T N -2.439 112.118 114.554 0.004 0.000 3.163 80 T HA 0.496 4.846 4.350 -0.000 0.000 0.252 80 T C 2.049 176.731 174.700 -0.030 0.000 1.056 80 T CA 1.046 63.126 62.100 -0.032 0.000 0.947 80 T CB -0.107 68.707 68.868 -0.091 0.000 1.016 80 T HN 2.471 nan 8.240 nan 0.000 0.554 81 G N 2.133 110.922 108.800 -0.018 0.000 2.578 81 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.275 81 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.275 81 G C 0.509 175.388 174.900 -0.035 0.000 1.271 81 G CA 0.056 45.141 45.100 -0.025 0.000 0.941 81 G HN 0.583 nan 8.290 nan 0.000 0.564 82 L N 0.432 121.638 121.223 -0.029 0.000 2.131 82 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 82 L C 2.517 179.372 176.870 -0.024 0.000 1.092 82 L CA 2.982 57.806 54.840 -0.027 0.000 0.759 82 L CB -0.761 41.285 42.059 -0.021 0.000 0.903 82 L HN 0.797 nan 8.230 nan 0.000 0.435 83 E N -0.597 119.590 120.200 -0.021 0.000 2.070 83 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 83 E C 2.027 178.608 176.600 -0.032 0.000 1.004 83 E CA 1.318 57.708 56.400 -0.018 0.000 0.805 83 E CB -0.439 29.252 29.700 -0.014 0.000 0.744 83 E HN 0.673 nan 8.360 nan 0.000 0.451 84 G N 0.653 109.417 108.800 -0.060 0.000 2.404 84 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 84 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 84 G C 1.275 176.125 174.900 -0.083 0.000 1.174 84 G CA 0.840 45.873 45.100 -0.112 0.000 0.780 84 G HN 0.300 nan 8.290 nan 0.000 0.537 85 E N 0.572 120.738 120.200 -0.056 0.000 2.048 85 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 85 E C 2.393 178.984 176.600 -0.015 0.000 1.021 85 E CA 1.472 57.849 56.400 -0.037 0.000 0.825 85 E CB -0.220 29.459 29.700 -0.035 0.000 0.756 85 E HN 0.568 nan 8.360 nan 0.000 0.454 86 E N 0.591 120.787 120.200 -0.008 0.000 2.065 86 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 86 E C 2.014 178.635 176.600 0.036 0.000 1.016 86 E CA 1.339 57.745 56.400 0.011 0.000 0.818 86 E CB -0.120 29.586 29.700 0.010 0.000 0.749 86 E HN 0.164 nan 8.360 nan 0.000 0.453 87 N N 0.346 119.073 118.700 0.045 0.000 2.094 87 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 87 N C 1.579 177.202 175.510 0.188 0.000 1.023 87 N CA 1.505 54.628 53.050 0.122 0.000 0.857 87 N CB -0.489 38.057 38.487 0.099 0.000 1.013 87 N HN 0.215 nan 8.380 nan 0.000 0.426 88 A N 0.869 123.754 122.820 0.109 0.000 1.841 88 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 88 A C 2.272 179.908 177.584 0.088 0.000 1.195 88 A CA 1.417 53.527 52.037 0.123 0.000 0.611 88 A CB -0.610 18.413 19.000 0.039 0.000 0.835 88 A HN 0.225 nan 8.150 nan 0.000 0.443 89 R N -0.459 120.070 120.500 0.048 0.000 2.105 89 R HA -0.194 4.145 4.340 -0.000 0.000 0.239 89 R C 2.260 178.585 176.300 0.040 0.000 1.135 89 R CA 1.836 57.955 56.100 0.032 0.000 0.967 89 R CB -0.207 30.102 30.300 0.015 0.000 0.861 89 R HN 0.778 nan 8.270 nan 0.000 0.442 90 E N -0.418 119.815 120.200 0.055 0.000 2.072 90 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 90 E C 1.803 178.437 176.600 0.058 0.000 0.982 90 E CA 1.251 57.681 56.400 0.050 0.000 0.803 90 E CB 0.194 29.927 29.700 0.056 0.000 0.755 90 E HN 0.176 nan 8.360 nan 0.000 0.453 91 V N 1.716 121.686 119.914 0.093 0.000 2.343 91 V HA -0.214 3.905 4.120 -0.000 0.000 0.247 91 V C 2.668 178.804 176.094 0.070 0.000 1.051 91 V CA 1.741 64.099 62.300 0.097 0.000 1.036 91 V CB -0.641 31.266 31.823 0.139 0.000 0.654 91 V HN 0.252 nan 8.190 nan 0.000 0.451 92 R N 0.414 120.949 120.500 0.058 0.000 2.090 92 R HA -0.109 4.231 4.340 -0.000 0.000 0.228 92 R C 2.317 178.625 176.300 0.013 0.000 1.110 92 R CA 1.849 57.967 56.100 0.029 0.000 0.973 92 R CB -0.275 30.043 30.300 0.029 0.000 0.869 92 R HN 0.654 nan 8.270 nan 0.000 0.440 93 E N 0.181 120.391 120.200 0.017 0.000 2.072 93 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 93 E C 1.934 178.532 176.600 -0.003 0.000 0.982 93 E CA 1.148 57.552 56.400 0.006 0.000 0.803 93 E CB -0.718 28.987 29.700 0.009 0.000 0.755 93 E HN 0.524 nan 8.360 nan 0.000 0.453 94 A N 0.301 123.122 122.820 0.001 0.000 1.972 94 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 94 A C 2.659 180.222 177.584 -0.036 0.000 1.169 94 A CA 1.707 53.736 52.037 -0.014 0.000 0.635 94 A CB -0.387 18.607 19.000 -0.010 0.000 0.810 94 A HN 0.423 nan 8.150 nan 0.000 0.446 95 V N -0.587 119.311 119.914 -0.026 0.000 2.488 95 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 95 V C 2.983 179.013 176.094 -0.106 0.000 1.046 95 V CA 1.570 63.830 62.300 -0.067 0.000 1.053 95 V CB -0.841 30.953 31.823 -0.048 0.000 0.679 95 V HN 0.599 nan 8.190 nan 0.000 0.458 96 A N 0.490 123.272 122.820 -0.064 0.000 1.898 96 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 96 A C 2.517 180.077 177.584 -0.041 0.000 1.181 96 A CA 2.372 54.377 52.037 -0.053 0.000 0.620 96 A CB -0.661 18.326 19.000 -0.020 0.000 0.819 96 A HN 0.487 nan 8.150 nan 0.000 0.442 97 R N -0.631 119.850 120.500 -0.032 0.000 2.070 97 R HA 0.110 4.450 4.340 -0.000 0.000 0.233 97 R C 2.624 178.905 176.300 -0.032 0.000 1.137 97 R CA 2.303 58.391 56.100 -0.020 0.000 0.945 97 R CB -1.792 28.499 30.300 -0.016 0.000 0.845 97 R HN 1.024 nan 8.270 nan 0.000 0.430 98 A N 0.784 123.562 122.820 -0.069 0.000 1.958 98 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 98 A C 2.273 179.792 177.584 -0.108 0.000 1.178 98 A CA 1.676 53.656 52.037 -0.096 0.000 0.642 98 A CB -0.327 18.581 19.000 -0.153 0.000 0.816 98 A HN 0.471 nan 8.150 nan 0.000 0.453 99 L N -1.079 120.042 121.223 -0.170 0.000 2.611 99 L HA 0.208 4.548 4.340 -0.000 0.000 0.229 99 L C 1.466 178.463 176.870 0.211 0.000 1.137 99 L CA 0.288 54.993 54.840 -0.226 0.000 0.901 99 L CB -0.404 41.293 42.059 -0.603 0.000 1.098 99 L HN 0.575 nan 8.230 nan 0.000 0.456 100 G N 1.465 110.338 108.800 0.122 0.000 2.356 100 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.296 100 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.296 100 G C -0.040 174.939 174.900 0.132 0.000 1.022 100 G CA 0.245 45.425 45.100 0.134 0.000 0.961 100 G HN 0.284 nan 8.290 nan 0.000 0.510 101 L N 0.021 121.296 121.223 0.086 0.000 2.334 101 L HA 0.532 4.872 4.340 -0.000 0.000 0.272 101 L C -1.727 175.170 176.870 0.044 0.000 1.020 101 L CA -2.590 52.296 54.840 0.077 0.000 0.812 101 L CB 1.712 43.806 42.059 0.058 0.000 1.264 101 L HN -0.093 nan 8.230 nan 0.000 0.439 102 P HA 0.016 nan 4.420 nan 0.000 0.268 102 P C 0.366 177.679 177.300 0.021 0.000 1.204 102 P CA -0.084 63.032 63.100 0.028 0.000 0.768 102 P CB 0.769 32.486 31.700 0.028 0.000 0.842 103 E N 3.259 123.468 120.200 0.014 0.000 2.149 103 E HA -0.272 4.078 4.350 -0.000 0.000 0.215 103 E C 1.853 178.461 176.600 0.014 0.000 1.055 103 E CA 2.206 58.611 56.400 0.010 0.000 0.870 103 E CB -0.885 28.820 29.700 0.008 0.000 0.764 103 E HN 0.681 nan 8.360 nan 0.000 0.463 104 G N -0.606 108.205 108.800 0.017 0.000 2.708 104 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.210 104 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.210 104 G C 0.817 175.736 174.900 0.032 0.000 1.141 104 G CA 0.391 45.504 45.100 0.022 0.000 0.788 104 G HN 0.329 nan 8.290 nan 0.000 0.531 105 E N -1.042 119.178 120.200 0.033 0.000 2.498 105 E HA 0.182 4.532 4.350 -0.000 0.000 0.203 105 E C -0.069 176.555 176.600 0.040 0.000 1.013 105 E CA -0.294 56.133 56.400 0.044 0.000 0.927 105 E CB 0.507 30.236 29.700 0.048 0.000 1.012 105 E HN 0.335 nan 8.360 nan 0.000 0.482 106 M N 2.038 121.653 119.600 0.026 0.000 2.181 106 M HA 0.289 4.768 4.480 -0.000 0.000 0.323 106 M C -1.331 174.982 176.300 0.020 0.000 1.004 106 M CA -0.544 54.764 55.300 0.013 0.000 0.941 106 M CB 0.813 33.406 32.600 -0.012 0.000 1.579 106 M HN -0.178 nan 8.290 nan 0.000 0.427 107 L N 4.960 126.202 121.223 0.033 0.000 2.431 107 L HA 0.654 4.993 4.340 -0.000 0.000 0.260 107 L C -0.408 176.475 176.870 0.022 0.000 1.098 107 L CA -1.008 53.857 54.840 0.043 0.000 0.800 107 L CB 1.335 43.449 42.059 0.091 0.000 1.210 107 L HN 0.840 nan 8.230 nan 0.000 0.465 108 I N 0.440 121.026 120.570 0.026 0.000 2.607 108 I HA 0.672 4.842 4.170 -0.000 0.000 0.290 108 I C -1.122 175.019 176.117 0.040 0.000 1.129 108 I CA -0.181 61.132 61.300 0.022 0.000 1.042 108 I CB 1.818 39.839 38.000 0.035 0.000 1.242 108 I HN 0.693 nan 8.210 nan 0.000 0.421 109 A N 4.632 127.477 122.820 0.041 0.000 2.413 109 A HA 0.883 5.203 4.320 -0.000 0.000 0.307 109 A C -1.135 176.491 177.584 0.071 0.000 1.087 109 A CA -0.564 51.510 52.037 0.061 0.000 0.750 109 A CB 1.976 21.015 19.000 0.066 0.000 1.296 109 A HN 0.622 nan 8.150 nan 0.000 0.423 110 S N -0.228 115.526 115.700 0.089 0.000 2.575 110 S HA 0.733 5.203 4.470 -0.000 0.000 0.278 110 S C -0.917 173.739 174.600 0.093 0.000 1.139 110 S CA -0.142 58.132 58.200 0.124 0.000 0.954 110 S CB 1.628 64.951 63.200 0.206 0.000 1.054 110 S HN 1.235 nan 8.310 nan 0.000 0.483 111 T N 2.719 117.325 114.554 0.088 0.000 2.893 111 T HA 0.850 5.200 4.350 -0.000 0.000 0.293 111 T C 0.077 174.816 174.700 0.066 0.000 1.027 111 T CA 0.727 62.865 62.100 0.064 0.000 0.988 111 T CB 0.972 69.869 68.868 0.048 0.000 1.043 111 T HN 1.534 nan 8.240 nan 0.000 0.461 112 G N 1.779 110.609 108.800 0.051 0.000 2.278 112 G HA2 0.188 4.148 3.960 -0.000 0.000 0.265 112 G HA3 0.188 4.148 3.960 -0.000 0.000 0.265 112 G C -0.892 174.029 174.900 0.035 0.000 1.329 112 G CA -0.240 44.888 45.100 0.047 0.000 1.017 112 G HN 1.097 nan 8.290 nan 0.000 0.472 113 V N 0.882 120.816 119.914 0.034 0.000 2.814 113 V HA 0.270 4.390 4.120 -0.000 0.000 0.307 113 V C 1.038 177.139 176.094 0.011 0.000 1.089 113 V CA 0.444 62.755 62.300 0.019 0.000 1.212 113 V CB 0.254 32.090 31.823 0.020 0.000 0.912 113 V HN 0.590 nan 8.190 nan 0.000 0.497 114 I N 2.985 123.552 120.570 -0.004 0.000 2.428 114 I HA 0.605 4.775 4.170 -0.000 0.000 0.296 114 I C 1.252 177.359 176.117 -0.017 0.000 0.985 114 I CA 0.273 61.565 61.300 -0.013 0.000 1.260 114 I CB 1.321 39.301 38.000 -0.032 0.000 1.389 114 I HN 0.911 nan 8.210 nan 0.000 0.484 115 G N 3.033 111.825 108.800 -0.012 0.000 2.143 115 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 115 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 115 G C 0.158 175.053 174.900 -0.008 0.000 0.991 115 G CA 0.325 45.420 45.100 -0.007 0.000 0.689 115 G HN 0.959 nan 8.290 nan 0.000 0.522 116 R N 0.094 120.588 120.500 -0.010 0.000 2.534 116 R HA 0.777 5.117 4.340 -0.000 0.000 0.301 116 R C 0.203 176.497 176.300 -0.009 0.000 0.961 116 R CA -0.574 55.527 56.100 0.001 0.000 0.871 116 R CB 0.695 31.004 30.300 0.015 0.000 1.170 116 R HN 0.410 nan 8.270 nan 0.000 0.446 117 Q N 1.463 121.262 119.800 -0.002 0.000 2.340 117 Q HA 0.207 4.547 4.340 -0.000 0.000 0.249 117 Q C -0.498 175.552 176.000 0.084 0.000 0.957 117 Q CA -0.278 55.520 55.803 -0.009 0.000 0.882 117 Q CB 0.555 29.295 28.738 0.003 0.000 1.235 117 Q HN 0.630 nan 8.270 nan 0.000 0.439 118 Y N 2.274 122.587 120.300 0.021 0.000 2.683 118 Y HA -0.013 4.537 4.550 -0.000 0.000 0.340 118 Y C -1.395 174.515 175.900 0.016 0.000 1.245 118 Y CA -1.824 56.290 58.100 0.023 0.000 1.485 118 Y CB -0.393 38.085 38.460 0.030 0.000 1.328 118 Y HN 0.349 nan 8.280 nan 0.000 0.603 119 P HA 0.008 nan 4.420 nan 0.000 0.256 119 P C 0.442 177.771 177.300 0.048 0.000 1.688 119 P CA 0.121 63.267 63.100 0.076 0.000 1.162 119 P CB 0.210 31.929 31.700 0.032 0.000 1.870 120 M N 1.843 121.488 119.600 0.076 0.000 2.213 120 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 120 M C 2.330 178.635 176.300 0.008 0.000 1.062 120 M CA 2.033 57.364 55.300 0.051 0.000 1.105 120 M CB -1.819 30.829 32.600 0.080 0.000 1.385 120 M HN 0.321 nan 8.290 nan 0.000 0.417 121 E N 0.449 120.653 120.200 0.007 0.000 2.077 121 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 121 E C 2.153 178.741 176.600 -0.020 0.000 0.989 121 E CA 1.994 58.391 56.400 -0.004 0.000 0.800 121 E CB -1.026 28.674 29.700 -0.000 0.000 0.746 121 E HN 0.595 nan 8.360 nan 0.000 0.452 122 S N -0.293 115.391 115.700 -0.028 0.000 2.383 122 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 122 S C 2.204 176.760 174.600 -0.073 0.000 1.026 122 S CA 1.142 59.315 58.200 -0.046 0.000 0.981 122 S CB -0.397 62.772 63.200 -0.051 0.000 0.818 122 S HN 0.539 nan 8.310 nan 0.000 0.472 123 I N 1.119 121.633 120.570 -0.093 0.000 2.353 123 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 123 I C 2.926 178.979 176.117 -0.107 0.000 1.119 123 I CA 1.001 62.213 61.300 -0.147 0.000 1.417 123 I CB -0.348 37.544 38.000 -0.180 0.000 1.078 123 I HN 0.284 nan 8.210 nan 0.000 0.421 124 R N 0.928 121.391 120.500 -0.062 0.000 2.075 124 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 124 R C 2.564 178.829 176.300 -0.058 0.000 1.126 124 R CA 1.691 57.760 56.100 -0.051 0.000 0.963 124 R CB -0.792 29.491 30.300 -0.028 0.000 0.858 124 R HN 0.451 nan 8.270 nan 0.000 0.435 125 E N 1.121 121.296 120.200 -0.042 0.000 2.130 125 E HA -0.280 4.069 4.350 -0.000 0.000 0.196 125 E C 1.676 178.251 176.600 -0.042 0.000 0.998 125 E CA 2.032 58.412 56.400 -0.034 0.000 0.806 125 E CB -0.935 28.753 29.700 -0.019 0.000 0.738 125 E HN 0.634 nan 8.360 nan 0.000 0.459 126 H N -0.437 118.537 119.070 -0.160 0.000 2.403 126 H HA 0.227 4.783 4.556 -0.000 0.000 0.298 126 H C 2.093 177.300 175.328 -0.202 0.000 1.059 126 H CA 1.188 57.116 56.048 -0.199 0.000 1.363 126 H CB -0.124 29.442 29.762 -0.327 0.000 1.410 126 H HN 0.304 nan 8.280 nan 0.000 0.528 127 L N 0.215 121.251 121.223 -0.312 0.000 2.141 127 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 127 L C 2.799 179.522 176.870 -0.245 0.000 1.094 127 L CA 1.345 55.995 54.840 -0.316 0.000 0.763 127 L CB -0.652 41.314 42.059 -0.156 0.000 0.908 127 L HN 0.477 nan 8.230 nan 0.000 0.437 128 K N 0.103 120.399 120.400 -0.173 0.000 2.286 128 K HA -0.212 4.108 4.320 -0.000 0.000 0.203 128 K C 1.867 178.382 176.600 -0.140 0.000 1.045 128 K CA 2.010 58.224 56.287 -0.122 0.000 0.935 128 K CB -1.433 31.020 32.500 -0.077 0.000 0.737 128 K HN 0.614 nan 8.250 nan 0.000 0.460 129 T N -2.498 111.928 114.554 -0.213 0.000 3.023 129 T HA 0.300 4.650 4.350 -0.000 0.000 0.253 129 T C 0.660 175.225 174.700 -0.224 0.000 1.038 129 T CA 0.032 62.023 62.100 -0.182 0.000 0.962 129 T CB -0.270 68.519 68.868 -0.131 0.000 1.018 129 T HN 0.289 nan 8.240 nan 0.000 0.521 130 L N 2.787 123.794 121.223 -0.359 0.000 2.513 130 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 130 L C -0.026 176.708 176.870 -0.226 0.000 1.187 130 L CA 0.675 55.280 54.840 -0.391 0.000 0.895 130 L CB -0.692 41.071 42.059 -0.493 0.000 1.147 130 L HN 0.473 nan 8.230 nan 0.000 0.483 131 E N 3.920 124.031 120.200 -0.149 0.000 2.390 131 E HA 0.343 4.693 4.350 -0.000 0.000 0.277 131 E C -1.348 175.265 176.600 0.021 0.000 0.939 131 E CA -0.713 55.665 56.400 -0.036 0.000 0.769 131 E CB 0.359 30.085 29.700 0.043 0.000 1.251 131 E HN 0.680 nan 8.360 nan 0.000 0.450 132 W N 2.010 123.305 121.300 -0.009 0.000 2.484 132 W HA 0.288 4.949 4.660 0.000 0.000 0.337 132 W C -1.831 174.712 176.519 0.041 0.000 1.214 132 W CA 0.258 57.609 57.345 0.010 0.000 1.296 132 W CB 0.053 29.513 29.460 -0.000 0.000 1.174 132 W HN 0.481 nan 8.180 nan 0.000 0.564 133 P HA 0.262 nan 4.420 nan 0.000 0.274 133 P C -0.682 176.737 177.300 0.198 0.000 1.246 133 P CA -0.496 62.740 63.100 0.226 0.000 0.795 133 P CB 0.610 32.419 31.700 0.183 0.000 1.006 134 A N 0.945 123.843 122.820 0.132 0.000 2.340 134 A HA 0.594 4.914 4.320 -0.000 0.000 0.268 134 A C 0.603 178.238 177.584 0.085 0.000 1.100 134 A CA 0.335 52.428 52.037 0.094 0.000 0.803 134 A CB -0.856 18.185 19.000 0.068 0.000 1.043 134 A HN 0.856 nan 8.150 nan 0.000 0.488 135 G N 1.293 110.132 108.800 0.066 0.000 2.797 135 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 135 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 135 G C -0.429 174.521 174.900 0.083 0.000 1.452 135 G CA 0.156 45.294 45.100 0.062 0.000 0.986 135 G HN 0.987 nan 8.290 nan 0.000 0.595 136 E N 0.080 120.332 120.200 0.087 0.000 2.292 136 E HA 0.652 5.002 4.350 -0.000 0.000 0.258 136 E C 0.971 177.648 176.600 0.129 0.000 1.115 136 E CA 0.223 56.696 56.400 0.121 0.000 0.929 136 E CB 1.028 30.807 29.700 0.132 0.000 1.161 136 E HN 2.133 nan 8.360 nan 0.000 0.453 137 G N -0.874 108.030 108.800 0.173 0.000 2.782 137 G HA2 0.097 4.057 3.960 -0.000 0.000 0.228 137 G HA3 0.097 4.057 3.960 -0.000 0.000 0.228 137 G C 0.472 175.390 174.900 0.030 0.000 1.372 137 G CA -0.126 45.088 45.100 0.191 0.000 0.862 137 G HN 1.254 nan 8.290 nan 0.000 0.547 138 G N -2.768 106.067 108.800 0.057 0.000 2.157 138 G HA2 0.134 4.093 3.960 -0.000 0.000 0.114 138 G HA3 0.134 4.093 3.960 -0.000 0.000 0.114 138 G C 0.728 175.593 174.900 -0.060 0.000 1.041 138 G CA 0.516 45.605 45.100 -0.018 0.000 0.714 138 G HN 1.283 nan 8.290 nan 0.000 0.492 139 F N 1.003 120.965 119.950 0.020 0.000 2.234 139 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 139 F C 2.765 178.562 175.800 -0.005 0.000 1.087 139 F CA 2.174 60.174 58.000 0.001 0.000 1.340 139 F CB -0.298 38.692 39.000 -0.016 0.000 1.031 139 F HN 0.330 nan 8.300 nan 0.000 0.500 140 D N 1.180 121.679 120.400 0.165 0.000 2.133 140 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 140 D C 2.065 178.397 176.300 0.053 0.000 0.997 140 D CA 1.940 55.992 54.000 0.087 0.000 0.840 140 D CB -0.857 39.979 40.800 0.061 0.000 0.947 140 D HN 0.492 nan 8.370 nan 0.000 0.452 141 R N -0.601 119.918 120.500 0.032 0.000 2.210 141 R HA 0.500 4.840 4.340 -0.000 0.000 0.203 141 R C 2.694 178.986 176.300 -0.012 0.000 1.010 141 R CA 0.923 57.024 56.100 0.002 0.000 1.008 141 R CB -0.081 30.211 30.300 -0.014 0.000 0.923 141 R HN 0.327 nan 8.270 nan 0.000 0.469 142 A N 2.322 125.129 122.820 -0.022 0.000 1.883 142 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 142 A C 2.566 180.156 177.584 0.010 0.000 1.186 142 A CA 1.783 53.803 52.037 -0.027 0.000 0.624 142 A CB -0.789 18.177 19.000 -0.056 0.000 0.822 142 A HN 0.468 nan 8.150 nan 0.000 0.444 143 A N 0.007 122.853 122.820 0.042 0.000 1.873 143 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 143 A C 2.266 179.862 177.584 0.021 0.000 1.193 143 A CA 1.807 53.869 52.037 0.041 0.000 0.629 143 A CB -0.559 18.472 19.000 0.052 0.000 0.826 143 A HN 0.583 nan 8.150 nan 0.000 0.447 144 R N -0.776 119.733 120.500 0.016 0.000 2.115 144 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 144 R C 2.402 178.703 176.300 0.002 0.000 1.111 144 R CA 1.072 57.177 56.100 0.008 0.000 0.976 144 R CB -0.443 29.860 30.300 0.005 0.000 0.870 144 R HN 0.522 nan 8.270 nan 0.000 0.445 145 A N 2.013 124.830 122.820 -0.004 0.000 1.968 145 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 145 A C 2.170 179.751 177.584 -0.006 0.000 1.169 145 A CA 1.026 53.058 52.037 -0.009 0.000 0.638 145 A CB -0.477 18.511 19.000 -0.021 0.000 0.812 145 A HN 0.439 nan 8.150 nan 0.000 0.446 146 I N -3.366 117.202 120.570 -0.004 0.000 3.251 146 I HA 0.117 4.287 4.170 -0.000 0.000 0.277 146 I C 0.780 176.904 176.117 0.011 0.000 1.268 146 I CA -0.058 61.243 61.300 0.002 0.000 1.449 146 I CB -0.365 37.636 38.000 0.003 0.000 1.083 146 I HN 0.117 nan 8.210 nan 0.000 0.464 147 M N 2.103 121.709 119.600 0.010 0.000 2.245 147 M HA 0.133 4.613 4.480 -0.000 0.000 0.330 147 M C 1.152 177.460 176.300 0.014 0.000 1.098 147 M CA 0.749 56.056 55.300 0.012 0.000 1.172 147 M CB 0.787 33.392 32.600 0.009 0.000 1.467 147 M HN 0.358 nan 8.290 nan 0.000 0.454 148 T N -3.497 111.065 114.554 0.014 0.000 3.364 148 T HA 0.061 4.411 4.350 -0.000 0.000 0.179 148 T C 1.308 176.015 174.700 0.012 0.000 0.939 148 T CA 0.424 62.533 62.100 0.016 0.000 1.094 148 T CB -0.429 68.451 68.868 0.020 0.000 1.532 148 T HN 0.721 nan 8.240 nan 0.000 0.346 149 T N 0.609 115.169 114.554 0.011 0.000 3.188 149 T HA 0.261 4.610 4.350 -0.000 0.000 0.250 149 T C -0.311 174.393 174.700 0.007 0.000 1.077 149 T CA -0.371 61.734 62.100 0.008 0.000 0.967 149 T CB -1.137 67.735 68.868 0.007 0.000 1.006 149 T HN 0.358 nan 8.240 nan 0.000 0.552 150 D N 2.239 122.643 120.400 0.007 0.000 2.400 150 D HA 0.225 4.865 4.640 -0.000 0.000 0.238 150 D C 1.491 177.794 176.300 0.005 0.000 1.157 150 D CA 0.657 54.660 54.000 0.006 0.000 0.889 150 D CB 1.047 41.851 40.800 0.007 0.000 1.199 150 D HN 0.356 nan 8.370 nan 0.000 0.436 151 T N -2.404 112.152 114.554 0.004 0.000 3.014 151 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 151 T C 0.841 175.543 174.700 0.004 0.000 1.060 151 T CA 0.031 62.133 62.100 0.003 0.000 1.040 151 T CB 0.073 68.942 68.868 0.002 0.000 0.971 151 T HN 0.471 nan 8.240 nan 0.000 0.497 152 R N 1.553 122.055 120.500 0.004 0.000 2.725 152 R HA 0.822 5.162 4.340 -0.000 0.000 0.277 152 R C -3.432 172.871 176.300 0.006 0.000 0.987 152 R CA -2.194 53.909 56.100 0.004 0.000 0.901 152 R CB -0.125 30.177 30.300 0.003 0.000 1.207 152 R HN 0.288 nan 8.270 nan 0.000 0.463 153 P HA 0.317 nan 4.420 nan 0.000 0.274 153 P C -1.277 176.029 177.300 0.009 0.000 1.231 153 P CA -0.282 62.825 63.100 0.011 0.000 0.790 153 P CB 0.816 32.525 31.700 0.014 0.000 0.951 154 K N 1.531 121.938 120.400 0.011 0.000 2.535 154 K HA 0.445 4.765 4.320 -0.000 0.000 0.253 154 K C -0.382 176.222 176.600 0.006 0.000 0.953 154 K CA -0.453 55.837 56.287 0.005 0.000 0.863 154 K CB 2.016 34.518 32.500 0.002 0.000 1.111 154 K HN 0.466 nan 8.250 nan 0.000 0.431 155 E N 2.418 122.617 120.200 -0.001 0.000 2.367 155 E HA 0.592 4.942 4.350 -0.000 0.000 0.273 155 E C -1.901 174.680 176.600 -0.031 0.000 0.903 155 E CA -1.005 55.389 56.400 -0.010 0.000 0.764 155 E CB 2.389 32.092 29.700 0.006 0.000 1.252 155 E HN 0.230 nan 8.360 nan 0.000 0.446 156 V N 1.374 121.253 119.914 -0.059 0.000 3.048 156 V HA 0.902 5.022 4.120 -0.000 0.000 0.303 156 V C -1.619 174.415 176.094 -0.101 0.000 1.214 156 V CA 0.051 62.312 62.300 -0.065 0.000 0.984 156 V CB 1.880 33.670 31.823 -0.056 0.000 1.054 156 V HN 0.878 nan 8.190 nan 0.000 0.430 157 R N 3.694 124.140 120.500 -0.090 0.000 2.538 157 R HA 0.894 5.234 4.340 -0.000 0.000 0.292 157 R C -1.821 174.429 176.300 -0.082 0.000 1.008 157 R CA -0.045 55.988 56.100 -0.112 0.000 0.896 157 R CB 1.625 31.866 30.300 -0.098 0.000 1.187 157 R HN 1.237 nan 8.270 nan 0.000 0.440 158 V N 0.793 120.656 119.914 -0.085 0.000 2.760 158 V HA 0.860 4.980 4.120 -0.000 0.000 0.309 158 V C 0.596 176.657 176.094 -0.054 0.000 1.077 158 V CA -0.663 61.601 62.300 -0.059 0.000 0.910 158 V CB 1.711 33.503 31.823 -0.052 0.000 1.008 158 V HN 1.263 nan 8.190 nan 0.000 0.424 159 S N 2.399 118.077 115.700 -0.038 0.000 2.537 159 S HA 0.782 5.252 4.470 -0.000 0.000 0.275 159 S C -0.463 174.123 174.600 -0.022 0.000 1.272 159 S CA -0.487 57.697 58.200 -0.027 0.000 1.050 159 S CB 1.014 64.203 63.200 -0.019 0.000 0.961 159 S HN 0.658 nan 8.310 nan 0.000 0.496 160 V N 1.999 121.903 119.914 -0.017 0.000 2.612 160 V HA 0.615 4.735 4.120 -0.000 0.000 0.301 160 V C 0.930 177.021 176.094 -0.005 0.000 1.059 160 V CA 0.178 62.470 62.300 -0.012 0.000 0.886 160 V CB 1.077 32.891 31.823 -0.015 0.000 1.007 160 V HN 1.714 nan 8.190 nan 0.000 0.426 161 G N 3.581 112.378 108.800 -0.004 0.000 2.450 161 G HA2 0.033 3.992 3.960 -0.000 0.000 0.302 161 G HA3 0.033 3.992 3.960 -0.000 0.000 0.302 161 G C 1.325 176.227 174.900 0.003 0.000 0.957 161 G CA 1.353 46.453 45.100 -0.000 0.000 1.005 161 G HN 2.418 nan 8.290 nan 0.000 0.514 162 G N -2.404 106.398 108.800 0.003 0.000 2.199 162 G HA2 0.157 4.117 3.960 -0.000 0.000 0.254 162 G HA3 0.157 4.117 3.960 -0.000 0.000 0.254 162 G C 0.759 175.666 174.900 0.012 0.000 0.982 162 G CA 1.240 46.344 45.100 0.007 0.000 0.632 162 G HN 2.231 nan 8.290 nan 0.000 0.529 163 A N -0.501 122.325 122.820 0.011 0.000 2.256 163 A HA 0.884 5.204 4.320 -0.000 0.000 0.318 163 A C 0.289 177.875 177.584 0.003 0.000 1.103 163 A CA 0.717 52.765 52.037 0.017 0.000 0.860 163 A CB 1.047 20.060 19.000 0.022 0.000 1.182 163 A HN 0.794 nan 8.150 nan 0.000 0.501 164 T N 0.718 115.272 114.554 0.001 0.000 2.841 164 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 164 T C -1.014 173.640 174.700 -0.077 0.000 1.000 164 T CA -0.217 61.863 62.100 -0.035 0.000 0.977 164 T CB 1.214 70.061 68.868 -0.037 0.000 0.979 164 T HN 0.596 nan 8.240 nan 0.000 0.446 165 L N 3.777 124.935 121.223 -0.110 0.000 2.333 165 L HA 0.777 5.117 4.340 -0.000 0.000 0.280 165 L C -1.234 175.501 176.870 -0.225 0.000 1.004 165 L CA -0.502 54.245 54.840 -0.156 0.000 0.820 165 L CB 1.296 43.290 42.059 -0.108 0.000 1.247 165 L HN 0.478 nan 8.230 nan 0.000 0.416 166 V N 4.148 123.847 119.914 -0.358 0.000 2.555 166 V HA 0.873 4.993 4.120 -0.000 0.000 0.302 166 V C 0.422 176.308 176.094 -0.347 0.000 1.038 166 V CA -0.306 61.731 62.300 -0.438 0.000 0.887 166 V CB 1.548 32.866 31.823 -0.842 0.000 0.991 166 V HN 0.896 nan 8.190 nan 0.000 0.434 167 G N 3.754 112.419 108.800 -0.224 0.000 2.482 167 G HA2 0.842 4.802 3.960 -0.000 0.000 0.317 167 G HA3 0.842 4.802 3.960 -0.000 0.000 0.317 167 G C -1.091 173.761 174.900 -0.080 0.000 1.241 167 G CA -0.648 44.368 45.100 -0.139 0.000 0.967 167 G HN 0.942 nan 8.290 nan 0.000 0.482 168 I N -1.144 119.412 120.570 -0.024 0.000 2.769 168 I HA 0.953 5.123 4.170 -0.000 0.000 0.298 168 I C -0.321 175.802 176.117 0.009 0.000 1.128 168 I CA -1.281 60.028 61.300 0.014 0.000 1.031 168 I CB 2.428 40.477 38.000 0.082 0.000 1.235 168 I HN 0.789 nan 8.210 nan 0.000 0.423 169 A N 4.027 126.852 122.820 0.009 0.000 2.564 169 A HA 0.946 5.266 4.320 -0.000 0.000 0.288 169 A C -1.305 176.285 177.584 0.010 0.000 1.164 169 A CA -0.580 51.460 52.037 0.006 0.000 0.712 169 A CB 2.171 21.169 19.000 -0.003 0.000 1.303 169 A HN 0.899 nan 8.150 nan 0.000 0.418 170 K N -0.100 120.306 120.400 0.010 0.000 2.625 170 K HA 0.589 4.909 4.320 -0.000 0.000 0.284 170 K C -0.889 175.718 176.600 0.012 0.000 0.984 170 K CA 0.374 56.668 56.287 0.011 0.000 0.865 170 K CB 1.356 33.865 32.500 0.015 0.000 1.468 170 K HN 2.698 nan 8.250 nan 0.000 0.407 171 G N 0.842 109.649 108.800 0.011 0.000 3.313 171 G HA2 0.086 4.045 3.960 -0.000 0.000 0.659 171 G HA3 0.086 4.045 3.960 -0.000 0.000 0.659 171 G C -0.305 174.599 174.900 0.008 0.000 1.286 171 G CA -0.204 44.903 45.100 0.012 0.000 1.077 171 G HN 1.216 nan 8.290 nan 0.000 0.551 172 V N -0.034 119.885 119.914 0.007 0.000 3.330 172 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 172 V C 0.900 176.996 176.094 0.004 0.000 1.481 172 V CA 0.862 63.165 62.300 0.005 0.000 1.068 172 V CB 0.521 32.346 31.823 0.004 0.000 0.935 172 V HN 2.094 nan 8.190 nan 0.000 0.453 173 G N -1.082 107.721 108.800 0.005 0.000 2.704 173 G HA2 0.515 4.475 3.960 -0.000 0.000 0.293 173 G HA3 0.515 4.475 3.960 -0.000 0.000 0.293 173 G C -0.364 174.539 174.900 0.005 0.000 1.421 173 G CA -0.561 44.541 45.100 0.004 0.000 0.870 173 G HN 0.567 nan 8.290 nan 0.000 0.492 174 M N -0.433 119.169 119.600 0.003 0.000 2.253 174 M HA -0.169 4.311 4.480 -0.000 0.000 0.195 174 M C -1.383 174.922 176.300 0.008 0.000 0.512 174 M CA 0.368 55.670 55.300 0.004 0.000 0.442 174 M CB -0.801 31.802 32.600 0.005 0.000 1.189 174 M HN 0.454 nan 8.290 nan 0.000 0.923 175 L N 1.417 122.644 121.223 0.007 0.000 2.485 175 L HA 0.489 4.829 4.340 -0.000 0.000 0.260 175 L C -0.498 176.377 176.870 0.007 0.000 0.998 175 L CA 0.148 54.993 54.840 0.009 0.000 0.883 175 L CB 1.554 43.617 42.059 0.007 0.000 1.196 175 L HN 0.329 nan 8.230 nan 0.000 0.443 176 E N 4.758 124.964 120.200 0.009 0.000 2.761 176 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 176 E C -2.435 174.172 176.600 0.012 0.000 1.097 176 E CA -1.423 54.981 56.400 0.008 0.000 0.773 176 E CB 0.914 30.619 29.700 0.008 0.000 1.453 176 E HN 0.351 nan 8.360 nan 0.000 0.388 177 P HA 0.241 nan 4.420 nan 0.000 0.272 177 P C -0.859 176.448 177.300 0.012 0.000 1.230 177 P CA -0.171 62.937 63.100 0.013 0.000 0.788 177 P CB 0.582 32.286 31.700 0.008 0.000 0.949 178 D N 0.769 121.180 120.400 0.018 0.000 3.118 178 D HA 0.184 4.823 4.640 -0.000 0.000 0.259 178 D C -1.088 175.227 176.300 0.024 0.000 1.292 178 D CA -0.153 53.857 54.000 0.017 0.000 0.784 178 D CB -0.383 40.429 40.800 0.021 0.000 1.413 178 D HN 0.170 nan 8.370 nan 0.000 0.583 179 M N 1.062 120.670 119.600 0.014 0.000 2.423 179 M HA 0.870 5.350 4.480 -0.000 0.000 0.335 179 M C -0.012 176.289 176.300 0.002 0.000 1.177 179 M CA -0.750 54.560 55.300 0.017 0.000 1.038 179 M CB 2.133 34.726 32.600 -0.012 0.000 1.641 179 M HN 0.226 nan 8.290 nan 0.000 0.455 180 A N 0.000 122.834 122.820 0.023 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.047 52.037 0.017 0.000 0.836 180 A CB 0.000 19.018 19.000 0.031 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486