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 2qoy_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.089 176.300 -0.352 0.000 0.893 12 R CA 0.000 55.932 56.100 -0.280 0.000 0.921 12 R CB 0.000 30.190 30.300 -0.184 0.000 0.687 13 K N 1.597 121.621 120.400 -0.627 0.000 2.418 13 K HA 0.147 4.467 4.320 0.000 0.000 0.195 13 K C -0.428 176.017 176.600 -0.258 0.000 1.035 13 K CA 0.248 56.303 56.287 -0.386 0.000 1.003 13 K CB 0.216 32.486 32.500 -0.384 0.000 0.793 13 K HN 0.149 nan 8.250 nan 0.000 0.494 14 Q N -0.024 119.612 119.800 -0.273 0.000 2.779 14 Q HA -0.147 4.193 4.340 0.000 0.000 0.160 14 Q C 0.339 176.316 176.000 -0.038 0.000 1.477 14 Q CA 0.373 56.115 55.803 -0.101 0.000 0.547 14 Q CB -1.095 27.602 28.738 -0.069 0.000 0.695 14 Q HN 0.128 nan 8.270 nan 0.000 0.316 15 V N -0.252 119.686 119.914 0.039 0.000 3.137 15 V HA 0.003 4.123 4.120 0.000 0.000 0.236 15 V C 1.473 177.611 176.094 0.075 0.000 1.260 15 V CA 0.848 63.192 62.300 0.073 0.000 1.244 15 V CB 0.407 32.316 31.823 0.144 0.000 1.016 15 V HN 0.831 nan 8.190 nan 0.000 0.477 16 S N 0.473 116.229 115.700 0.093 0.000 2.378 16 S HA -0.203 4.267 4.470 0.000 0.000 0.240 16 S C 0.213 174.876 174.600 0.105 0.000 1.229 16 S CA 1.852 60.102 58.200 0.084 0.000 1.607 16 S CB -0.919 62.309 63.200 0.047 0.000 2.074 16 S HN 0.990 nan 8.310 nan 0.000 0.620 17 D N -0.667 119.793 120.400 0.100 0.000 2.891 17 D HA 0.584 5.224 4.640 0.000 0.000 0.224 17 D C -0.087 176.258 176.300 0.074 0.000 1.321 17 D CA 0.269 54.323 54.000 0.091 0.000 0.929 17 D CB 1.120 41.958 40.800 0.064 0.000 1.551 17 D HN 0.380 nan 8.370 nan 0.000 0.574 18 G N 0.075 108.910 108.800 0.058 0.000 2.871 18 G HA2 0.688 4.648 3.960 0.000 0.000 0.282 18 G HA3 0.688 4.648 3.960 0.000 0.000 0.282 18 G C -0.945 173.936 174.900 -0.031 0.000 1.212 18 G CA -0.185 44.932 45.100 0.027 0.000 0.812 18 G HN 0.851 nan 8.290 nan 0.000 0.547 19 V N -2.750 117.121 119.914 -0.072 0.000 2.864 19 V HA 0.886 5.006 4.120 0.000 0.000 0.314 19 V C -0.022 175.939 176.094 -0.223 0.000 1.073 19 V CA -0.705 61.487 62.300 -0.180 0.000 0.956 19 V CB 1.509 33.163 31.823 -0.282 0.000 1.023 19 V HN 1.675 nan 8.190 nan 0.000 0.435 20 A N 1.810 124.468 122.820 -0.271 0.000 2.802 20 A HA 0.513 4.833 4.320 0.000 0.000 0.344 20 A C -0.082 177.394 177.584 -0.180 0.000 1.215 20 A CA -0.521 51.391 52.037 -0.210 0.000 0.821 20 A CB -0.465 18.399 19.000 -0.225 0.000 1.099 20 A HN 0.920 nan 8.150 nan 0.000 0.479 21 H N 1.677 120.732 119.070 -0.025 0.000 3.004 21 H HA 0.169 4.725 4.556 0.000 0.000 0.316 21 H C -0.396 174.936 175.328 0.008 0.000 1.014 21 H CA 0.953 56.998 56.048 -0.005 0.000 1.454 21 H CB 0.753 30.515 29.762 0.000 0.000 1.472 21 H HN 0.498 nan 8.280 nan 0.000 0.571 22 I N 3.884 124.527 120.570 0.121 0.000 2.448 22 I HA 0.004 4.174 4.170 0.000 0.000 0.281 22 I C 0.011 176.186 176.117 0.095 0.000 1.027 22 I CA -0.504 60.846 61.300 0.082 0.000 1.111 22 I CB 0.896 38.908 38.000 0.022 0.000 1.236 22 I HN 0.515 nan 8.210 nan 0.000 0.452 23 H N 6.300 125.376 119.070 0.009 0.000 2.914 23 H HA 0.532 5.088 4.556 0.000 0.000 0.264 23 H C -0.074 175.238 175.328 -0.026 0.000 1.433 23 H CA -0.386 55.652 56.048 -0.017 0.000 1.342 23 H CB 0.703 30.445 29.762 -0.033 0.000 1.582 23 H HN 0.659 nan 8.280 nan 0.000 0.525 24 A N 4.622 127.286 122.820 -0.260 0.000 2.621 24 A HA 0.380 4.700 4.320 0.000 0.000 0.329 24 A C 0.537 177.899 177.584 -0.370 0.000 1.458 24 A CA -0.171 51.725 52.037 -0.236 0.000 1.052 24 A CB -0.535 18.370 19.000 -0.158 0.000 1.142 24 A HN 0.770 nan 8.150 nan 0.000 0.523 25 S N 1.087 116.573 115.700 -0.357 0.000 2.598 25 S HA 0.532 5.002 4.470 0.000 0.000 0.267 25 S C 0.495 174.978 174.600 -0.196 0.000 1.189 25 S CA -0.070 57.955 58.200 -0.291 0.000 1.010 25 S CB 0.039 63.164 63.200 -0.126 0.000 1.084 25 S HN 0.381 nan 8.310 nan 0.000 0.541 26 F N 0.916 120.839 119.950 -0.047 0.000 2.698 26 F HA 0.363 4.890 4.527 -0.000 0.000 0.295 26 F C 1.760 177.558 175.800 -0.004 0.000 1.124 26 F CA 0.100 58.087 58.000 -0.021 0.000 1.426 26 F CB -0.134 38.858 39.000 -0.015 0.000 1.120 26 F HN 0.481 nan 8.300 nan 0.000 0.583 27 N N -0.650 118.157 118.700 0.178 0.000 2.159 27 N HA 0.114 4.854 4.740 0.000 0.000 0.217 27 N C -0.536 175.031 175.510 0.094 0.000 1.223 27 N CA 0.187 53.312 53.050 0.124 0.000 0.896 27 N CB 0.732 39.281 38.487 0.102 0.000 1.064 27 N HN 0.265 nan 8.380 nan 0.000 0.518 28 N N -0.936 117.811 118.700 0.078 0.000 3.348 28 N HA 0.202 4.942 4.740 0.000 0.000 0.233 28 N C -1.903 173.640 175.510 0.055 0.000 1.440 28 N CA -0.212 52.884 53.050 0.077 0.000 0.887 28 N CB 1.389 39.926 38.487 0.082 0.000 1.410 28 N HN -0.253 nan 8.380 nan 0.000 0.502 29 T N 1.306 115.903 114.554 0.071 0.000 2.952 29 T HA 0.553 4.903 4.350 0.000 0.000 0.305 29 T C -1.054 173.699 174.700 0.089 0.000 1.064 29 T CA -0.537 61.599 62.100 0.060 0.000 1.008 29 T CB 1.028 69.923 68.868 0.045 0.000 1.078 29 T HN 0.452 nan 8.240 nan 0.000 0.459 30 I N -0.117 120.517 120.570 0.107 0.000 2.571 30 I HA 0.678 4.848 4.170 0.000 0.000 0.286 30 I C -0.558 175.632 176.117 0.123 0.000 1.134 30 I CA -1.494 59.876 61.300 0.116 0.000 1.052 30 I CB 1.777 39.819 38.000 0.069 0.000 1.237 30 I HN 0.435 nan 8.210 nan 0.000 0.435 31 V N 1.625 121.614 119.914 0.126 0.000 2.350 31 V HA 0.580 4.700 4.120 0.000 0.000 0.276 31 V C 0.120 176.304 176.094 0.149 0.000 1.028 31 V CA -0.044 62.319 62.300 0.105 0.000 0.860 31 V CB 0.806 32.660 31.823 0.051 0.000 0.990 31 V HN 0.794 nan 8.190 nan 0.000 0.453 32 T N 7.354 122.003 114.554 0.158 0.000 2.770 32 T HA 0.526 4.876 4.350 0.000 0.000 0.297 32 T C -0.009 174.770 174.700 0.131 0.000 0.997 32 T CA -0.232 61.987 62.100 0.198 0.000 0.949 32 T CB 0.747 69.721 68.868 0.176 0.000 0.941 32 T HN 0.558 nan 8.240 nan 0.000 0.457 33 I N 5.284 125.891 120.570 0.062 0.000 2.308 33 I HA 0.210 4.380 4.170 0.000 0.000 0.293 33 I C 1.230 177.361 176.117 0.023 0.000 1.078 33 I CA -0.173 61.119 61.300 -0.014 0.000 1.292 33 I CB -0.344 37.608 38.000 -0.079 0.000 1.423 33 I HN 0.641 nan 8.210 nan 0.000 0.493 34 T N 2.720 117.313 114.554 0.066 0.000 2.942 34 T HA 0.424 4.774 4.350 0.000 0.000 0.289 34 T C -0.106 174.637 174.700 0.072 0.000 1.044 34 T CA -0.931 61.226 62.100 0.094 0.000 1.023 34 T CB 2.451 71.429 68.868 0.183 0.000 1.123 34 T HN 0.552 nan 8.240 nan 0.000 0.512 35 D N 0.741 121.196 120.400 0.092 0.000 2.371 35 D HA 0.079 4.719 4.640 0.000 0.000 0.242 35 D C 0.831 177.172 176.300 0.069 0.000 1.218 35 D CA -0.638 53.416 54.000 0.090 0.000 0.945 35 D CB 0.706 41.573 40.800 0.111 0.000 1.137 35 D HN 0.694 nan 8.370 nan 0.000 0.464 36 R N -0.295 120.238 120.500 0.054 0.000 2.397 36 R HA -0.108 4.232 4.340 0.000 0.000 0.213 36 R C 1.574 177.903 176.300 0.049 0.000 1.102 36 R CA 0.762 56.885 56.100 0.039 0.000 1.040 36 R CB -0.035 30.284 30.300 0.031 0.000 0.844 36 R HN 0.443 nan 8.270 nan 0.000 0.478 37 Q N -1.346 118.491 119.800 0.061 0.000 2.287 37 Q HA 0.120 4.460 4.340 0.000 0.000 0.201 37 Q C 1.455 177.497 176.000 0.070 0.000 0.946 37 Q CA 1.441 57.279 55.803 0.057 0.000 0.868 37 Q CB 0.930 29.699 28.738 0.052 0.000 0.967 37 Q HN 0.499 nan 8.270 nan 0.000 0.516 38 G N 0.744 109.598 108.800 0.091 0.000 2.507 38 G HA2 -0.119 3.841 3.960 0.000 0.000 0.205 38 G HA3 -0.119 3.841 3.960 0.000 0.000 0.205 38 G C -0.262 174.679 174.900 0.067 0.000 0.996 38 G CA -0.636 44.523 45.100 0.098 0.000 0.776 38 G HN 0.118 nan 8.290 nan 0.000 0.532 39 N N 1.629 120.374 118.700 0.075 0.000 2.408 39 N HA 0.514 5.254 4.740 0.000 0.000 0.257 39 N C 0.557 176.116 175.510 0.081 0.000 1.064 39 N CA 0.503 53.595 53.050 0.069 0.000 0.952 39 N CB 1.738 40.272 38.487 0.078 0.000 1.093 39 N HN 0.527 nan 8.380 nan 0.000 0.490 40 A N 2.738 125.601 122.820 0.071 0.000 2.520 40 A HA 0.125 4.445 4.320 0.000 0.000 0.245 40 A C 1.151 178.759 177.584 0.041 0.000 1.072 40 A CA 0.101 52.189 52.037 0.086 0.000 0.761 40 A CB -0.004 19.069 19.000 0.121 0.000 1.004 40 A HN 0.784 nan 8.150 nan 0.000 0.499 41 L N 2.001 123.205 121.223 -0.032 0.000 2.731 41 L HA 0.458 4.798 4.340 0.000 0.000 0.240 41 L C 0.971 177.655 176.870 -0.310 0.000 1.120 41 L CA 0.486 55.167 54.840 -0.264 0.000 0.913 41 L CB 0.009 41.869 42.059 -0.331 0.000 1.213 41 L HN 0.924 nan 8.230 nan 0.000 0.515 42 G N -0.141 108.586 108.800 -0.121 0.000 2.376 42 G HA2 0.311 4.271 3.960 0.000 0.000 0.302 42 G HA3 0.311 4.271 3.960 0.000 0.000 0.302 42 G C -2.351 172.534 174.900 -0.025 0.000 1.586 42 G CA -0.706 44.280 45.100 -0.190 0.000 0.907 42 G HN 0.081 nan 8.290 nan 0.000 0.655 43 W N 0.111 121.373 121.300 -0.064 0.000 3.118 43 W HA 0.845 5.505 4.660 0.000 0.000 0.328 43 W C -0.443 176.050 176.519 -0.044 0.000 1.239 43 W CA -1.128 56.189 57.345 -0.047 0.000 1.176 43 W CB 1.296 30.731 29.460 -0.041 0.000 1.433 43 W HN 1.389 nan 8.180 nan 0.000 0.562 44 A N 1.163 124.171 122.820 0.313 0.000 2.344 44 A HA 0.876 5.196 4.320 0.000 0.000 0.307 44 A C -0.901 176.873 177.584 0.317 0.000 1.151 44 A CA -0.721 51.435 52.037 0.198 0.000 0.842 44 A CB 1.785 20.826 19.000 0.068 0.000 1.350 44 A HN 0.736 nan 8.150 nan 0.000 0.459 45 T N -0.947 113.721 114.554 0.190 0.000 3.548 45 T HA 0.499 4.849 4.350 0.000 0.000 0.329 45 T C 0.744 175.473 174.700 0.048 0.000 0.960 45 T CA 0.478 62.666 62.100 0.147 0.000 1.041 45 T CB 0.618 69.606 68.868 0.200 0.000 1.065 45 T HN 1.783 nan 8.240 nan 0.000 0.459 46 A N 4.364 127.223 122.820 0.065 0.000 1.870 46 A HA 0.021 4.341 4.320 0.000 0.000 0.219 46 A C 2.373 179.976 177.584 0.031 0.000 1.224 46 A CA 2.775 54.867 52.037 0.093 0.000 0.650 46 A CB -1.569 17.525 19.000 0.156 0.000 0.836 46 A HN 1.301 nan 8.150 nan 0.000 0.454 47 G N -1.385 107.457 108.800 0.069 0.000 2.422 47 G HA2 0.062 4.022 3.960 0.000 0.000 0.218 47 G HA3 0.062 4.022 3.960 0.000 0.000 0.218 47 G C 1.426 176.289 174.900 -0.061 0.000 1.146 47 G CA 1.270 46.398 45.100 0.046 0.000 0.769 47 G HN 0.925 nan 8.290 nan 0.000 0.547 48 G N 0.064 108.842 108.800 -0.037 0.000 2.650 48 G HA2 0.043 4.003 3.960 0.000 0.000 0.214 48 G HA3 0.043 4.003 3.960 0.000 0.000 0.214 48 G C 1.767 176.585 174.900 -0.137 0.000 1.136 48 G CA 0.936 46.015 45.100 -0.036 0.000 0.789 48 G HN 0.380 nan 8.290 nan 0.000 0.536 49 S N -0.350 115.188 115.700 -0.271 0.000 2.555 49 S HA 0.270 4.740 4.470 0.000 0.000 0.230 49 S C 1.846 176.125 174.600 -0.535 0.000 0.978 49 S CA 1.137 59.097 58.200 -0.400 0.000 0.934 49 S CB 0.060 62.959 63.200 -0.502 0.000 0.766 49 S HN 0.896 nan 8.310 nan 0.000 0.533 50 G N 1.021 109.511 108.800 -0.516 0.000 3.638 50 G HA2 -0.098 3.862 3.960 0.000 0.000 0.196 50 G HA3 -0.098 3.862 3.960 0.000 0.000 0.196 50 G C -0.137 174.603 174.900 -0.266 0.000 1.315 50 G CA -0.373 44.501 45.100 -0.376 0.000 0.944 50 G HN 0.436 nan 8.290 nan 0.000 0.434 51 F N 3.224 123.158 119.950 -0.027 0.000 2.410 51 F HA 0.952 5.479 4.527 0.000 0.000 0.348 51 F C 0.543 176.341 175.800 -0.004 0.000 1.106 51 F CA -1.629 56.363 58.000 -0.013 0.000 1.163 51 F CB 0.581 39.569 39.000 -0.020 0.000 1.129 51 F HN 0.125 nan 8.300 nan 0.000 0.516 52 R N 1.317 121.951 120.500 0.224 0.000 3.024 52 R HA 0.748 5.088 4.340 0.000 0.000 0.224 52 R C 0.936 177.316 176.300 0.134 0.000 1.490 52 R CA -0.394 55.797 56.100 0.152 0.000 1.057 52 R CB -0.139 30.211 30.300 0.083 0.000 1.723 52 R HN 0.932 nan 8.270 nan 0.000 0.520 53 G N 0.447 109.301 108.800 0.090 0.000 2.596 53 G HA2 -0.422 3.538 3.960 0.000 0.000 0.304 53 G HA3 -0.422 3.538 3.960 0.000 0.000 0.304 53 G C 1.008 175.945 174.900 0.063 0.000 1.189 53 G CA 1.588 46.728 45.100 0.066 0.000 0.986 53 G HN 0.671 nan 8.290 nan 0.000 0.548 54 S N 0.403 116.130 115.700 0.045 0.000 2.336 54 S HA -0.049 4.421 4.470 0.000 0.000 0.214 54 S C 2.193 176.799 174.600 0.011 0.000 1.032 54 S CA 1.905 60.121 58.200 0.027 0.000 1.001 54 S CB -0.470 62.739 63.200 0.013 0.000 0.953 54 S HN 0.732 nan 8.310 nan 0.000 0.430 55 R N 2.346 122.829 120.500 -0.028 0.000 2.153 55 R HA -0.198 4.142 4.340 0.000 0.000 0.252 55 R C 2.440 178.643 176.300 -0.162 0.000 1.158 55 R CA 2.024 58.023 56.100 -0.169 0.000 0.975 55 R CB -0.770 29.336 30.300 -0.323 0.000 0.871 55 R HN 0.867 nan 8.270 nan 0.000 0.450 56 K N -0.338 120.118 120.400 0.093 0.000 2.360 56 K HA -0.051 4.269 4.320 0.000 0.000 0.201 56 K C 1.204 177.884 176.600 0.132 0.000 1.046 56 K CA 1.624 58.060 56.287 0.247 0.000 0.945 56 K CB -0.034 32.619 32.500 0.255 0.000 0.750 56 K HN -0.130 nan 8.250 nan 0.000 0.464 57 S N 1.201 116.945 115.700 0.074 0.000 2.560 57 S HA 0.115 4.585 4.470 0.000 0.000 0.227 57 S C -0.641 173.990 174.600 0.052 0.000 1.280 57 S CA -0.409 57.834 58.200 0.072 0.000 1.260 57 S CB -0.302 62.947 63.200 0.081 0.000 1.002 57 S HN 0.518 nan 8.310 nan 0.000 0.509 58 T N -1.303 113.271 114.554 0.033 0.000 2.883 58 T HA 0.576 4.926 4.350 0.000 0.000 0.296 58 T C -2.272 172.462 174.700 0.057 0.000 1.117 58 T CA -1.536 60.582 62.100 0.031 0.000 1.006 58 T CB 1.689 70.558 68.868 0.001 0.000 1.191 58 T HN -0.051 nan 8.240 nan 0.000 0.508 59 P HA -0.072 nan 4.420 nan 0.000 0.217 59 P C 1.494 178.892 177.300 0.164 0.000 1.150 59 P CA 0.903 64.057 63.100 0.090 0.000 0.832 59 P CB -0.088 31.654 31.700 0.069 0.000 0.787 60 F N 1.442 121.378 119.950 -0.023 0.000 2.063 60 F HA -0.306 4.221 4.527 0.000 0.000 0.298 60 F C 2.343 178.178 175.800 0.058 0.000 1.109 60 F CA 1.416 59.407 58.000 -0.015 0.000 1.212 60 F CB -0.477 38.468 39.000 -0.090 0.000 0.973 60 F HN -0.049 nan 8.300 nan 0.000 0.480 61 A N 0.802 123.613 122.820 -0.016 0.000 1.881 61 A HA -0.362 3.958 4.320 0.000 0.000 0.219 61 A C 2.349 179.998 177.584 0.108 0.000 1.215 61 A CA 2.664 54.773 52.037 0.120 0.000 0.648 61 A CB -1.752 17.389 19.000 0.235 0.000 0.832 61 A HN 0.623 nan 8.150 nan 0.000 0.455 62 A N -1.213 121.665 122.820 0.097 0.000 1.917 62 A HA -0.300 4.020 4.320 0.000 0.000 0.219 62 A C 2.226 179.855 177.584 0.076 0.000 1.182 62 A CA 2.254 54.337 52.037 0.077 0.000 0.633 62 A CB -0.695 18.344 19.000 0.065 0.000 0.819 62 A HN 0.745 nan 8.150 nan 0.000 0.448 63 Q N -0.563 119.305 119.800 0.113 0.000 2.020 63 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 63 Q C 2.066 178.122 176.000 0.093 0.000 0.982 63 Q CA 2.324 58.210 55.803 0.137 0.000 0.838 63 Q CB -0.327 28.567 28.738 0.261 0.000 0.899 63 Q HN 0.587 nan 8.270 nan 0.000 0.423 64 V N -0.023 119.902 119.914 0.018 0.000 2.515 64 V HA -0.118 4.002 4.120 0.000 0.000 0.250 64 V C 1.842 177.915 176.094 -0.035 0.000 1.058 64 V CA 1.893 64.171 62.300 -0.037 0.000 1.064 64 V CB -0.514 31.193 31.823 -0.193 0.000 0.675 64 V HN 0.486 nan 8.190 nan 0.000 0.461 65 A N 0.485 123.294 122.820 -0.017 0.000 1.832 65 A HA 0.149 4.469 4.320 0.000 0.000 0.214 65 A C 2.563 180.150 177.584 0.004 0.000 1.204 65 A CA 1.954 53.980 52.037 -0.019 0.000 0.606 65 A CB -1.420 17.590 19.000 0.016 0.000 0.849 65 A HN 0.954 nan 8.150 nan 0.000 0.445 66 A N 0.974 123.810 122.820 0.026 0.000 1.903 66 A HA -0.302 4.018 4.320 0.000 0.000 0.219 66 A C 1.999 179.601 177.584 0.031 0.000 1.191 66 A CA 2.350 54.402 52.037 0.025 0.000 0.638 66 A CB -0.980 18.036 19.000 0.027 0.000 0.823 66 A HN 0.813 nan 8.150 nan 0.000 0.451 67 E N -0.582 119.645 120.200 0.045 0.000 2.153 67 E HA -0.239 4.111 4.350 0.000 0.000 0.194 67 E C 2.125 178.742 176.600 0.027 0.000 0.988 67 E CA 1.174 57.609 56.400 0.057 0.000 0.811 67 E CB -0.385 29.353 29.700 0.064 0.000 0.746 67 E HN 0.638 nan 8.360 nan 0.000 0.466 68 R N 0.578 121.075 120.500 -0.005 0.000 2.237 68 R HA -0.089 4.251 4.340 0.000 0.000 0.219 68 R C 2.317 178.582 176.300 -0.059 0.000 1.080 68 R CA 1.297 57.372 56.100 -0.040 0.000 0.995 68 R CB -0.250 30.007 30.300 -0.071 0.000 0.875 68 R HN 0.486 nan 8.270 nan 0.000 0.462 69 C N -1.224 118.053 119.300 -0.038 0.000 2.541 69 C HA 0.359 4.819 4.460 0.000 0.000 0.284 69 C C 2.728 177.706 174.990 -0.020 0.000 1.341 69 C CA 0.383 59.364 59.018 -0.062 0.000 1.732 69 C CB -0.534 27.184 27.740 -0.037 0.000 2.126 69 C HN 0.504 nan 8.230 nan 0.000 0.505 70 A N 1.895 124.746 122.820 0.050 0.000 1.903 70 A HA -0.291 4.029 4.320 0.000 0.000 0.219 70 A C 2.079 179.739 177.584 0.128 0.000 1.191 70 A CA 2.533 54.677 52.037 0.179 0.000 0.638 70 A CB -1.193 18.011 19.000 0.340 0.000 0.823 70 A HN 0.841 nan 8.150 nan 0.000 0.451 71 D N 0.112 120.549 120.400 0.061 0.000 2.309 71 D HA 0.014 4.654 4.640 0.000 0.000 0.212 71 D C 1.443 177.739 176.300 -0.007 0.000 0.968 71 D CA 1.322 55.335 54.000 0.022 0.000 0.882 71 D CB -0.147 40.656 40.800 0.004 0.000 0.918 71 D HN 0.391 nan 8.370 nan 0.000 0.503 72 A N 0.253 123.053 122.820 -0.034 0.000 2.303 72 A HA 0.269 4.589 4.320 0.000 0.000 0.217 72 A C 2.027 179.555 177.584 -0.093 0.000 1.205 72 A CA 0.570 52.557 52.037 -0.083 0.000 0.875 72 A CB 0.243 19.150 19.000 -0.154 0.000 0.910 72 A HN 0.289 nan 8.150 nan 0.000 0.501 73 V N -4.536 115.353 119.914 -0.041 0.000 3.562 73 V HA 0.262 4.382 4.120 0.000 0.000 0.270 73 V C 1.439 177.579 176.094 0.077 0.000 1.418 73 V CA 0.768 63.031 62.300 -0.062 0.000 1.033 73 V CB -0.322 31.460 31.823 -0.068 0.000 0.820 73 V HN 0.233 nan 8.190 nan 0.000 0.441 74 K N 0.824 121.296 120.400 0.120 0.000 2.360 74 K HA -0.082 4.238 4.320 0.000 0.000 0.201 74 K C 1.909 178.566 176.600 0.095 0.000 1.046 74 K CA 1.453 57.804 56.287 0.108 0.000 0.945 74 K CB 0.003 32.511 32.500 0.013 0.000 0.750 74 K HN 0.567 nan 8.250 nan 0.000 0.464 75 E N -0.091 120.172 120.200 0.106 0.000 2.204 75 E HA -0.195 4.155 4.350 0.000 0.000 0.195 75 E C 1.309 178.031 176.600 0.203 0.000 0.990 75 E CA 1.017 57.489 56.400 0.120 0.000 0.821 75 E CB -0.381 29.386 29.700 0.112 0.000 0.750 75 E HN 0.352 nan 8.360 nan 0.000 0.477 76 Y N 0.942 121.255 120.300 0.021 0.000 2.632 76 Y HA 0.156 4.706 4.550 0.000 0.000 0.301 76 Y C 1.226 177.141 175.900 0.025 0.000 1.172 76 Y CA 0.562 58.678 58.100 0.026 0.000 1.328 76 Y CB -0.338 38.147 38.460 0.041 0.000 1.016 76 Y HN 0.157 nan 8.280 nan 0.000 0.529 77 G N 1.257 110.143 108.800 0.143 0.000 2.417 77 G HA2 -0.199 3.761 3.960 0.000 0.000 0.291 77 G HA3 -0.199 3.761 3.960 0.000 0.000 0.291 77 G C -0.494 174.457 174.900 0.085 0.000 1.094 77 G CA -0.050 45.091 45.100 0.068 0.000 1.146 77 G HN 0.091 nan 8.290 nan 0.000 0.519 78 I N -0.048 120.582 120.570 0.100 0.000 2.525 78 I HA 0.574 4.744 4.170 0.000 0.000 0.301 78 I C 0.654 176.780 176.117 0.015 0.000 0.992 78 I CA -1.030 60.358 61.300 0.148 0.000 1.162 78 I CB 1.568 39.789 38.000 0.369 0.000 1.332 78 I HN 0.095 nan 8.210 nan 0.000 0.458 79 K N 3.092 123.531 120.400 0.064 0.000 2.485 79 K HA 0.180 4.500 4.320 0.000 0.000 0.200 79 K C 0.078 176.740 176.600 0.104 0.000 1.344 79 K CA 0.416 56.696 56.287 -0.011 0.000 0.948 79 K CB 0.513 33.011 32.500 -0.003 0.000 1.454 79 K HN 0.848 nan 8.250 nan 0.000 0.502 80 N N 1.098 119.896 118.700 0.163 0.000 2.238 80 N HA 0.622 5.362 4.740 0.000 0.000 0.302 80 N C -0.515 175.098 175.510 0.173 0.000 1.072 80 N CA -0.871 52.285 53.050 0.177 0.000 0.792 80 N CB 2.396 40.938 38.487 0.092 0.000 1.425 80 N HN 0.002 nan 8.380 nan 0.000 0.478 81 L N -2.456 118.844 121.223 0.128 0.000 2.600 81 L HA 0.655 4.995 4.340 0.000 0.000 0.257 81 L C -1.239 175.615 176.870 -0.026 0.000 1.048 81 L CA -1.045 53.810 54.840 0.024 0.000 0.869 81 L CB 2.053 44.072 42.059 -0.066 0.000 1.482 81 L HN 0.563 nan 8.230 nan 0.000 0.408 82 E N 0.493 120.656 120.200 -0.063 0.000 2.267 82 E HA 0.637 4.987 4.350 0.000 0.000 0.258 82 E C -1.236 175.294 176.600 -0.117 0.000 1.074 82 E CA -1.077 55.280 56.400 -0.072 0.000 0.915 82 E CB 2.560 32.218 29.700 -0.070 0.000 1.186 82 E HN 0.418 nan 8.360 nan 0.000 0.439 83 V N 1.645 121.498 119.914 -0.101 0.000 2.443 83 V HA 0.267 4.387 4.120 0.000 0.000 0.293 83 V C -0.860 175.173 176.094 -0.101 0.000 1.021 83 V CA -0.642 61.592 62.300 -0.109 0.000 0.848 83 V CB 1.285 33.064 31.823 -0.073 0.000 0.998 83 V HN 0.572 nan 8.190 nan 0.000 0.424 84 M N 6.141 125.660 119.600 -0.135 0.000 2.036 84 M HA 0.585 5.065 4.480 0.000 0.000 0.337 84 M C -0.948 175.349 176.300 -0.004 0.000 1.012 84 M CA -0.100 55.152 55.300 -0.080 0.000 0.962 84 M CB 1.341 33.848 32.600 -0.155 0.000 1.423 84 M HN 0.444 nan 8.290 nan 0.000 0.405 85 V N 4.669 124.583 119.914 -0.000 0.000 2.628 85 V HA 0.732 4.852 4.120 0.000 0.000 0.306 85 V C -0.582 175.514 176.094 0.002 0.000 1.045 85 V CA -0.860 61.442 62.300 0.003 0.000 0.905 85 V CB 1.999 33.810 31.823 -0.021 0.000 0.997 85 V HN 0.772 nan 8.190 nan 0.000 0.436 86 K N 2.187 122.581 120.400 -0.009 0.000 2.502 86 K HA 0.874 5.194 4.320 0.000 0.000 0.257 86 K C -0.166 176.368 176.600 -0.110 0.000 0.938 86 K CA -0.283 55.988 56.287 -0.027 0.000 0.819 86 K CB 2.323 34.839 32.500 0.026 0.000 1.333 86 K HN 1.496 nan 8.250 nan 0.000 0.434 87 G N 1.870 110.597 108.800 -0.122 0.000 2.716 87 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 87 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 87 G C -2.524 172.225 174.900 -0.252 0.000 1.337 87 G CA -0.391 44.585 45.100 -0.205 0.000 0.829 87 G HN 0.563 nan 8.290 nan 0.000 0.599 88 P HA 0.511 nan 4.420 nan 0.000 0.322 88 P C 1.261 178.244 177.300 -0.528 0.000 1.414 88 P CA 1.523 64.374 63.100 -0.416 0.000 0.876 88 P CB -0.191 31.217 31.700 -0.486 0.000 2.176 89 G N -0.032 108.314 108.800 -0.757 0.000 2.894 89 G HA2 -0.128 3.832 3.960 0.000 0.000 0.247 89 G HA3 -0.128 3.832 3.960 0.000 0.000 0.247 89 G C -2.514 172.285 174.900 -0.169 0.000 1.442 89 G CA -0.187 44.625 45.100 -0.480 0.000 0.897 89 G HN 0.595 nan 8.290 nan 0.000 0.550 90 P HA 0.351 nan 4.420 nan 0.000 0.275 90 P C 1.248 178.535 177.300 -0.021 0.000 1.270 90 P CA 1.431 64.525 63.100 -0.009 0.000 0.791 90 P CB 0.068 31.788 31.700 0.032 0.000 1.089 91 G N -0.035 108.770 108.800 0.009 0.000 2.205 91 G HA2 -0.331 3.629 3.960 0.000 0.000 0.269 91 G HA3 -0.331 3.629 3.960 0.000 0.000 0.269 91 G C 1.454 176.346 174.900 -0.013 0.000 0.977 91 G CA 0.544 45.653 45.100 0.015 0.000 0.652 91 G HN 0.554 nan 8.290 nan 0.000 0.539 92 R N 0.586 121.062 120.500 -0.039 0.000 2.105 92 R HA -0.060 4.280 4.340 0.000 0.000 0.239 92 R C 2.254 178.535 176.300 -0.031 0.000 1.135 92 R CA 2.351 58.416 56.100 -0.058 0.000 0.967 92 R CB -0.302 29.951 30.300 -0.079 0.000 0.861 92 R HN 0.768 nan 8.270 nan 0.000 0.442 93 E N -1.732 118.459 120.200 -0.014 0.000 2.306 93 E HA 0.049 4.399 4.350 0.000 0.000 0.201 93 E C 1.657 178.264 176.600 0.011 0.000 0.874 93 E CA 0.386 56.783 56.400 -0.004 0.000 0.972 93 E CB -0.240 29.459 29.700 -0.001 0.000 0.957 93 E HN 0.086 nan 8.360 nan 0.000 0.492 94 S N 0.947 116.661 115.700 0.023 0.000 2.393 94 S HA -0.326 4.144 4.470 0.000 0.000 0.234 94 S C 2.210 176.838 174.600 0.047 0.000 1.064 94 S CA 2.334 60.562 58.200 0.045 0.000 1.088 94 S CB -0.662 62.578 63.200 0.067 0.000 0.939 94 S HN 0.405 nan 8.310 nan 0.000 0.448 95 T N 1.140 115.714 114.554 0.034 0.000 2.624 95 T HA -0.156 4.194 4.350 0.000 0.000 0.268 95 T C 1.697 176.407 174.700 0.016 0.000 1.041 95 T CA 1.986 64.102 62.100 0.027 0.000 1.159 95 T CB -0.671 68.205 68.868 0.013 0.000 0.863 95 T HN 0.517 nan 8.240 nan 0.000 0.434 96 I N 0.874 121.447 120.570 0.005 0.000 2.069 96 I HA -0.257 3.913 4.170 0.000 0.000 0.237 96 I C 3.031 179.159 176.117 0.020 0.000 1.053 96 I CA 1.676 62.975 61.300 -0.001 0.000 1.311 96 I CB -0.513 37.485 38.000 -0.004 0.000 1.030 96 I HN 0.208 nan 8.210 nan 0.000 0.398 97 R N 1.114 121.631 120.500 0.028 0.000 2.179 97 R HA -0.269 4.071 4.340 0.000 0.000 0.238 97 R C 2.332 178.665 176.300 0.056 0.000 1.119 97 R CA 2.146 58.270 56.100 0.040 0.000 0.915 97 R CB -1.573 28.751 30.300 0.040 0.000 0.870 97 R HN 0.505 nan 8.270 nan 0.000 0.432 98 A N 1.141 124.000 122.820 0.065 0.000 1.948 98 A HA -0.170 4.150 4.320 0.000 0.000 0.220 98 A C 2.305 179.943 177.584 0.090 0.000 1.177 98 A CA 1.404 53.490 52.037 0.081 0.000 0.636 98 A CB -0.550 18.505 19.000 0.093 0.000 0.815 98 A HN 0.235 nan 8.150 nan 0.000 0.449 99 L N 1.356 122.619 121.223 0.068 0.000 1.989 99 L HA -0.215 4.125 4.340 0.000 0.000 0.211 99 L C 2.366 179.339 176.870 0.172 0.000 1.071 99 L CA 2.599 57.478 54.840 0.066 0.000 0.749 99 L CB -0.826 41.207 42.059 -0.042 0.000 0.890 99 L HN 0.691 nan 8.230 nan 0.000 0.431 100 N N 0.015 118.792 118.700 0.129 0.000 2.244 100 N HA -0.165 4.575 4.740 0.000 0.000 0.183 100 N C 1.632 177.229 175.510 0.145 0.000 1.016 100 N CA 1.329 54.480 53.050 0.169 0.000 0.866 100 N CB -0.153 38.394 38.487 0.100 0.000 0.980 100 N HN 0.402 nan 8.380 nan 0.000 0.430 101 A N 0.571 123.457 122.820 0.110 0.000 2.125 101 A HA 0.148 4.468 4.320 0.000 0.000 0.219 101 A C 2.262 179.895 177.584 0.082 0.000 1.156 101 A CA 1.391 53.477 52.037 0.082 0.000 0.671 101 A CB -0.679 18.365 19.000 0.072 0.000 0.794 101 A HN 0.532 nan 8.150 nan 0.000 0.459 102 A N -1.811 121.087 122.820 0.129 0.000 2.206 102 A HA 0.410 4.730 4.320 0.000 0.000 0.211 102 A C 1.630 179.207 177.584 -0.012 0.000 1.158 102 A CA 1.235 53.331 52.037 0.098 0.000 0.761 102 A CB -0.602 18.524 19.000 0.210 0.000 0.801 102 A HN 1.808 nan 8.150 nan 0.000 0.473 103 G N -2.275 106.525 108.800 0.001 0.000 2.145 103 G HA2 -0.138 3.822 3.960 0.000 0.000 0.145 103 G HA3 -0.138 3.822 3.960 0.000 0.000 0.145 103 G C -0.261 174.536 174.900 -0.171 0.000 1.017 103 G CA -0.375 44.668 45.100 -0.095 0.000 0.682 103 G HN 0.203 nan 8.290 nan 0.000 0.504 104 F N 0.444 120.400 119.950 0.009 0.000 2.404 104 F HA 0.623 5.150 4.527 0.000 0.000 0.345 104 F C 1.055 176.859 175.800 0.006 0.000 1.110 104 F CA -0.965 57.039 58.000 0.008 0.000 1.130 104 F CB 1.413 40.417 39.000 0.007 0.000 1.129 104 F HN 0.060 nan 8.300 nan 0.000 0.500 105 R N 5.359 125.981 120.500 0.202 0.000 2.891 105 R HA 0.297 4.637 4.340 0.000 0.000 0.248 105 R C -0.214 176.155 176.300 0.115 0.000 1.439 105 R CA -0.175 55.996 56.100 0.118 0.000 1.288 105 R CB -0.618 29.727 30.300 0.075 0.000 1.212 105 R HN 0.753 nan 8.270 nan 0.000 0.605 106 I N 2.564 123.194 120.570 0.100 0.000 2.872 106 I HA -0.076 4.094 4.170 0.000 0.000 0.291 106 I C 0.787 176.925 176.117 0.035 0.000 1.216 106 I CA 1.079 62.411 61.300 0.054 0.000 1.424 106 I CB 0.992 39.013 38.000 0.035 0.000 1.351 106 I HN 0.895 nan 8.210 nan 0.000 0.592 107 T N 2.110 116.674 114.554 0.017 0.000 3.176 107 T HA 0.352 4.702 4.350 0.000 0.000 0.259 107 T C 0.317 175.018 174.700 0.002 0.000 0.978 107 T CA -0.286 61.822 62.100 0.013 0.000 1.050 107 T CB -0.004 68.872 68.868 0.014 0.000 1.136 107 T HN 0.634 nan 8.240 nan 0.000 0.465 108 N N -0.283 118.412 118.700 -0.009 0.000 2.509 108 N HA 0.782 5.522 4.740 0.000 0.000 0.280 108 N C -1.747 173.749 175.510 -0.022 0.000 1.306 108 N CA -0.811 52.231 53.050 -0.013 0.000 0.782 108 N CB 2.227 40.705 38.487 -0.015 0.000 1.493 108 N HN 0.274 nan 8.380 nan 0.000 0.498 109 I N 0.604 121.163 120.570 -0.019 0.000 2.599 109 I HA 0.271 4.441 4.170 0.000 0.000 0.285 109 I C -1.265 174.842 176.117 -0.017 0.000 1.168 109 I CA -0.448 60.839 61.300 -0.023 0.000 1.060 109 I CB 1.969 39.960 38.000 -0.016 0.000 1.249 109 I HN 0.387 nan 8.210 nan 0.000 0.442 110 T N 2.114 116.657 114.554 -0.019 0.000 2.824 110 T HA 0.223 4.573 4.350 0.000 0.000 0.282 110 T C -0.632 174.065 174.700 -0.005 0.000 0.993 110 T CA -0.537 61.558 62.100 -0.009 0.000 0.967 110 T CB 2.108 70.973 68.868 -0.005 0.000 0.960 110 T HN 0.421 nan 8.240 nan 0.000 0.441 111 D N 2.690 123.089 120.400 -0.001 0.000 2.522 111 D HA 0.210 4.850 4.640 0.000 0.000 0.218 111 D C 1.464 177.769 176.300 0.009 0.000 1.149 111 D CA -0.579 53.420 54.000 -0.001 0.000 0.981 111 D CB 0.145 40.941 40.800 -0.006 0.000 1.041 111 D HN 0.369 nan 8.370 nan 0.000 0.518 112 V N 0.921 120.846 119.914 0.020 0.000 3.383 112 V HA -0.027 4.093 4.120 0.000 0.000 0.272 112 V C 0.929 177.037 176.094 0.023 0.000 1.181 112 V CA 0.072 62.391 62.300 0.031 0.000 1.171 112 V CB -1.715 30.142 31.823 0.058 0.000 0.800 112 V HN 0.365 nan 8.190 nan 0.000 0.515 113 T N 5.327 119.886 114.554 0.009 0.000 2.656 113 T HA 0.070 4.420 4.350 0.000 0.000 0.263 113 T C -1.694 173.012 174.700 0.011 0.000 1.017 113 T CA 0.044 62.143 62.100 -0.002 0.000 1.216 113 T CB -0.037 68.820 68.868 -0.019 0.000 0.989 113 T HN 0.587 nan 8.240 nan 0.000 0.507 114 P HA 0.255 nan 4.420 nan 0.000 0.271 114 P C -0.574 176.738 177.300 0.020 0.000 1.220 114 P CA -0.377 62.731 63.100 0.013 0.000 0.768 114 P CB 0.248 31.955 31.700 0.011 0.000 0.848 115 I N 1.901 122.488 120.570 0.030 0.000 2.583 115 I HA 0.416 4.586 4.170 0.000 0.000 0.276 115 I C -2.453 173.708 176.117 0.073 0.000 1.089 115 I CA -2.566 58.769 61.300 0.058 0.000 1.103 115 I CB 1.418 39.465 38.000 0.079 0.000 1.209 115 I HN 0.084 nan 8.210 nan 0.000 0.484 116 P HA 0.166 nan 4.420 nan 0.000 0.271 116 P C -0.637 176.744 177.300 0.135 0.000 1.216 116 P CA 0.008 63.099 63.100 -0.014 0.000 0.776 116 P CB 0.543 32.234 31.700 -0.015 0.000 0.881 117 H N 1.960 121.033 119.070 0.006 0.000 2.966 117 H HA 0.206 4.762 4.556 0.000 0.000 0.217 117 H C 0.231 175.562 175.328 0.005 0.000 1.906 117 H CA -0.536 55.516 56.048 0.005 0.000 1.351 117 H CB -1.596 28.169 29.762 0.005 0.000 1.722 117 H HN 0.553 nan 8.280 nan 0.000 0.562 118 N N 0.170 118.936 118.700 0.111 0.000 2.729 118 N HA -0.126 4.614 4.740 0.000 0.000 0.259 118 N C 0.649 176.183 175.510 0.040 0.000 1.119 118 N CA 0.211 53.298 53.050 0.062 0.000 0.679 118 N CB -0.494 38.027 38.487 0.055 0.000 0.892 118 N HN 0.697 nan 8.380 nan 0.000 0.558 119 G N -0.083 108.732 108.800 0.025 0.000 3.223 119 G HA2 0.259 4.219 3.960 0.000 0.000 0.198 119 G HA3 0.259 4.219 3.960 0.000 0.000 0.198 119 G C 0.479 175.383 174.900 0.008 0.000 1.980 119 G CA 0.153 45.258 45.100 0.008 0.000 0.828 119 G HN 0.499 nan 8.290 nan 0.000 0.680 120 C N 0.786 120.088 119.300 0.004 0.000 2.689 120 C HA 0.426 4.886 4.460 0.000 0.000 0.409 120 C C 1.053 176.048 174.990 0.009 0.000 1.293 120 C CA -0.473 58.547 59.018 0.005 0.000 2.136 120 C CB -0.006 27.736 27.740 0.003 0.000 2.719 120 C HN 0.492 nan 8.230 nan 0.000 0.644 121 R N 3.417 123.921 120.500 0.008 0.000 2.242 121 R HA 0.213 4.554 4.340 0.000 0.000 0.334 121 R C -1.846 174.460 176.300 0.009 0.000 1.071 121 R CA -0.686 55.420 56.100 0.009 0.000 0.922 121 R CB 0.379 30.683 30.300 0.006 0.000 1.023 121 R HN 0.651 nan 8.270 nan 0.000 0.458 122 P HA 0.128 nan 4.420 nan 0.000 0.269 122 P C -2.494 174.811 177.300 0.009 0.000 1.215 122 P CA -0.906 62.202 63.100 0.013 0.000 0.780 122 P CB 0.084 31.795 31.700 0.017 0.000 0.898 123 P HA 0.138 nan 4.420 nan 0.000 0.275 123 P C 0.603 177.904 177.300 0.001 0.000 1.228 123 P CA -0.208 62.895 63.100 0.005 0.000 0.786 123 P CB 1.495 33.198 31.700 0.005 0.000 0.927 124 K N 1.655 122.055 120.400 -0.001 0.000 1.975 124 K HA -0.091 4.229 4.320 0.000 0.000 0.217 124 K C 0.706 177.301 176.600 -0.008 0.000 1.037 124 K CA 0.928 57.213 56.287 -0.004 0.000 0.971 124 K CB -0.434 32.063 32.500 -0.004 0.000 0.749 124 K HN 0.488 nan 8.250 nan 0.000 0.444 125 K N -0.556 119.839 120.400 -0.008 0.000 1.903 125 K HA -0.213 4.107 4.320 0.000 0.000 0.489 125 K C -0.770 175.820 176.600 -0.018 0.000 1.748 125 K CA 0.998 57.278 56.287 -0.012 0.000 0.898 125 K CB -0.526 31.966 32.500 -0.012 0.000 1.381 125 K HN 0.298 nan 8.250 nan 0.000 0.745 126 R N 0.498 120.984 120.500 -0.024 0.000 2.193 126 R HA -0.216 4.124 4.340 0.000 0.000 0.295 126 R C -0.168 176.118 176.300 -0.025 0.000 1.096 126 R CA 1.045 57.126 56.100 -0.031 0.000 1.042 126 R CB -1.223 29.050 30.300 -0.044 0.000 2.840 126 R HN 0.614 nan 8.270 nan 0.000 0.515 127 R N 1.320 121.807 120.500 -0.021 0.000 2.734 127 R HA 0.210 4.550 4.340 0.000 0.000 0.242 127 R C -0.545 175.745 176.300 -0.016 0.000 1.617 127 R CA -0.122 55.968 56.100 -0.017 0.000 1.572 127 R CB 0.541 30.833 30.300 -0.013 0.000 1.477 127 R HN 0.325 nan 8.270 nan 0.000 0.707 128 V N 0.000 119.903 119.914 -0.019 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556