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 2oc6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDVFSEYLA GIADPFHRER TEEVLTWIKN KYPNLHTEIK WNQPXFTDHG DATA SEQUENCE TFIIGFSVSK KHLAVAPEKV TIAHVEDDIV KAGYDYTEQL IRIPWNGPVD DATA SEQUENCE YTLLEKXIEF NILDKADCST FWRK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 0 G C 0.000 174.735 174.900 -0.275 0.000 0.946 0 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 3 V N 0.310 120.069 119.914 -0.259 0.000 2.469 3 V HA -0.043 4.065 4.120 -0.020 0.000 0.251 3 V C 1.963 177.961 176.094 -0.161 0.000 1.064 3 V CA 1.756 63.862 62.300 -0.323 0.000 1.066 3 V CB -0.793 30.661 31.823 -0.615 0.000 0.667 3 V HN 0.613 nan 8.190 nan 0.000 0.461 4 F N -0.385 119.551 119.950 -0.023 0.000 2.765 4 F HA 0.169 4.684 4.527 -0.019 0.000 0.302 4 F C 2.299 178.160 175.800 0.101 0.000 1.111 4 F CA -0.063 57.954 58.000 0.029 0.000 1.359 4 F CB -0.879 38.130 39.000 0.016 0.000 1.097 4 F HN 0.013 nan 8.300 nan 0.000 0.577 5 S N -0.024 115.804 115.700 0.214 0.000 2.356 5 S HA -0.233 4.225 4.470 -0.020 0.000 0.223 5 S C 2.084 176.766 174.600 0.135 0.000 1.032 5 S CA 1.516 59.805 58.200 0.150 0.000 1.005 5 S CB -0.281 62.968 63.200 0.082 0.000 0.867 5 S HN 0.487 nan 8.310 nan 0.000 0.449 6 E N -0.170 120.109 120.200 0.131 0.000 2.077 6 E HA -0.212 4.126 4.350 -0.020 0.000 0.193 6 E C 1.918 178.596 176.600 0.131 0.000 0.989 6 E CA 1.052 57.516 56.400 0.106 0.000 0.800 6 E CB -0.215 29.541 29.700 0.095 0.000 0.746 6 E HN 0.654 nan 8.360 nan 0.000 0.452 7 Y N 1.017 121.369 120.300 0.087 0.000 2.181 7 Y HA -0.199 4.338 4.550 -0.021 0.000 0.288 7 Y C 1.944 177.883 175.900 0.065 0.000 1.146 7 Y CA 1.654 59.805 58.100 0.085 0.000 1.164 7 Y CB -0.153 38.373 38.460 0.110 0.000 0.982 7 Y HN 0.020 nan 8.280 nan 0.000 0.515 8 L N -0.350 120.976 121.223 0.171 0.000 2.093 8 L HA -0.189 4.139 4.340 -0.020 0.000 0.208 8 L C 2.795 179.643 176.870 -0.037 0.000 1.085 8 L CA 1.060 55.938 54.840 0.063 0.000 0.755 8 L CB -0.951 41.194 42.059 0.143 0.000 0.904 8 L HN 0.333 nan 8.230 nan 0.000 0.435 9 A N 0.347 123.160 122.820 -0.011 0.000 1.940 9 A HA -0.147 4.161 4.320 -0.020 0.000 0.219 9 A C 2.311 179.846 177.584 -0.081 0.000 1.176 9 A CA 1.702 53.717 52.037 -0.038 0.000 0.631 9 A CB -1.178 17.815 19.000 -0.012 0.000 0.814 9 A HN 0.453 nan 8.150 nan 0.000 0.446 10 G N -0.694 108.037 108.800 -0.114 0.000 2.679 10 G HA2 0.156 4.104 3.960 -0.020 0.000 0.212 10 G HA3 0.156 4.104 3.960 -0.020 0.000 0.212 10 G C 0.577 175.371 174.900 -0.177 0.000 1.137 10 G CA 0.074 45.091 45.100 -0.138 0.000 0.787 10 G HN 0.481 nan 8.290 nan 0.000 0.534 11 I N 1.604 122.051 120.570 -0.205 0.000 2.363 11 I HA 0.207 4.365 4.170 -0.020 0.000 0.292 11 I C 1.673 177.691 176.117 -0.166 0.000 1.075 11 I CA -0.566 60.623 61.300 -0.185 0.000 1.333 11 I CB 1.534 39.432 38.000 -0.170 0.000 1.415 11 I HN 0.080 nan 8.210 nan 0.000 0.502 12 A N 5.178 127.903 122.820 -0.159 0.000 1.873 12 A HA -0.137 4.171 4.320 -0.020 0.000 0.215 12 A C 1.229 178.670 177.584 -0.239 0.000 1.186 12 A CA 0.929 52.865 52.037 -0.168 0.000 0.616 12 A CB -0.159 18.761 19.000 -0.134 0.000 0.823 12 A HN 0.727 nan 8.150 nan 0.000 0.442 13 D N -0.207 119.998 120.400 -0.325 0.000 2.358 13 D HA 0.163 4.791 4.640 -0.020 0.000 0.258 13 D C -1.813 174.203 176.300 -0.472 0.000 1.223 13 D CA -1.654 52.057 54.000 -0.482 0.000 0.886 13 D CB 1.226 41.465 40.800 -0.934 0.000 1.120 13 D HN 0.039 nan 8.370 nan 0.000 0.482 14 P HA -0.082 nan 4.420 nan 0.000 0.218 14 P C 1.102 178.076 177.300 -0.543 0.000 1.149 14 P CA 0.905 63.637 63.100 -0.613 0.000 0.817 14 P CB 0.008 31.203 31.700 -0.841 0.000 0.785 15 F N -1.213 118.650 119.950 -0.145 0.000 2.146 15 F HA -0.100 4.415 4.527 -0.020 0.000 0.298 15 F C 2.584 178.366 175.800 -0.030 0.000 1.096 15 F CA 1.222 59.190 58.000 -0.054 0.000 1.275 15 F CB -1.905 37.076 39.000 -0.031 0.000 1.008 15 F HN 0.119 nan 8.300 nan 0.000 0.480 16 H N -0.326 118.572 119.070 -0.287 0.000 2.321 16 H HA -0.134 4.411 4.556 -0.020 0.000 0.300 16 H C 2.448 177.590 175.328 -0.310 0.000 1.087 16 H CA 1.082 56.687 56.048 -0.738 0.000 1.319 16 H CB -0.157 28.858 29.762 -1.246 0.000 1.379 16 H HN 0.129 nan 8.280 nan 0.000 0.501 17 R N 1.055 121.494 120.500 -0.101 0.000 2.083 17 R HA -0.189 4.139 4.340 -0.020 0.000 0.237 17 R C 2.584 178.902 176.300 0.029 0.000 1.137 17 R CA 1.764 57.839 56.100 -0.042 0.000 0.951 17 R CB -0.126 30.116 30.300 -0.098 0.000 0.851 17 R HN 0.195 nan 8.270 nan 0.000 0.434 18 E N 0.518 120.732 120.200 0.023 0.000 2.058 18 E HA -0.228 4.110 4.350 -0.020 0.000 0.194 18 E C 1.963 178.644 176.600 0.135 0.000 0.997 18 E CA 1.761 58.205 56.400 0.073 0.000 0.801 18 E CB -0.291 29.455 29.700 0.077 0.000 0.746 18 E HN 0.564 nan 8.360 nan 0.000 0.450 19 R N -0.687 119.928 120.500 0.192 0.000 2.081 19 R HA -0.109 4.219 4.340 -0.020 0.000 0.235 19 R C 2.631 179.066 176.300 0.226 0.000 1.131 19 R CA 2.122 58.369 56.100 0.245 0.000 0.960 19 R CB -0.813 29.709 30.300 0.371 0.000 0.856 19 R HN 0.379 nan 8.270 nan 0.000 0.436 20 T N 0.729 115.435 114.554 0.253 0.000 2.708 20 T HA -0.192 4.146 4.350 -0.020 0.000 0.266 20 T C 1.558 176.320 174.700 0.102 0.000 1.037 20 T CA 1.690 63.904 62.100 0.189 0.000 1.146 20 T CB -0.234 68.788 68.868 0.256 0.000 0.865 20 T HN 0.460 nan 8.240 nan 0.000 0.435 21 E N 0.852 121.126 120.200 0.123 0.000 2.085 21 E HA -0.230 4.108 4.350 -0.020 0.000 0.194 21 E C 2.219 178.907 176.600 0.146 0.000 0.994 21 E CA 1.449 57.925 56.400 0.126 0.000 0.801 21 E CB -0.071 29.700 29.700 0.117 0.000 0.743 21 E HN 0.631 nan 8.360 nan 0.000 0.453 22 E N -0.249 120.044 120.200 0.155 0.000 2.058 22 E HA -0.194 4.144 4.350 -0.020 0.000 0.194 22 E C 2.069 178.819 176.600 0.249 0.000 0.997 22 E CA 1.629 58.141 56.400 0.186 0.000 0.801 22 E CB 0.052 29.859 29.700 0.179 0.000 0.746 22 E HN 0.169 nan 8.360 nan 0.000 0.450 23 V N 1.137 121.172 119.914 0.203 0.000 2.295 23 V HA -0.268 3.840 4.120 -0.020 0.000 0.246 23 V C 2.459 178.695 176.094 0.237 0.000 1.049 23 V CA 1.675 64.107 62.300 0.220 0.000 1.024 23 V CB -0.457 31.342 31.823 -0.041 0.000 0.648 23 V HN 0.350 nan 8.190 nan 0.000 0.447 24 L N -0.445 120.829 121.223 0.086 0.000 2.046 24 L HA -0.165 4.163 4.340 -0.020 0.000 0.208 24 L C 2.623 179.717 176.870 0.373 0.000 1.077 24 L CA 1.976 56.935 54.840 0.198 0.000 0.747 24 L CB -1.037 41.044 42.059 0.035 0.000 0.896 24 L HN 0.346 nan 8.230 nan 0.000 0.432 25 T N -1.347 113.388 114.554 0.300 0.000 2.777 25 T HA -0.238 4.100 4.350 -0.020 0.000 0.266 25 T C 1.350 176.194 174.700 0.241 0.000 1.040 25 T CA 1.374 63.632 62.100 0.263 0.000 1.141 25 T CB -0.382 68.609 68.868 0.206 0.000 0.868 25 T HN 0.508 nan 8.240 nan 0.000 0.444 26 W N 1.912 123.271 121.300 0.098 0.000 2.335 26 W HA -0.108 4.540 4.660 -0.021 0.000 0.311 26 W C 1.692 178.246 176.519 0.059 0.000 1.213 26 W CA 0.925 58.305 57.345 0.058 0.000 1.274 26 W CB -0.541 28.972 29.460 0.088 0.000 1.148 26 W HN 0.201 nan 8.180 nan 0.000 0.498 27 I N 0.572 121.136 120.570 -0.010 0.000 2.202 27 I HA -0.340 3.818 4.170 -0.020 0.000 0.242 27 I C 2.650 178.613 176.117 -0.256 0.000 1.091 27 I CA 1.855 62.951 61.300 -0.340 0.000 1.368 27 I CB -1.222 36.465 38.000 -0.522 0.000 1.058 27 I HN -0.125 nan 8.210 nan 0.000 0.410 28 K N 1.084 121.489 120.400 0.010 0.000 2.074 28 K HA -0.209 4.099 4.320 -0.020 0.000 0.209 28 K C 1.739 178.339 176.600 -0.000 0.000 1.048 28 K CA 2.109 58.489 56.287 0.156 0.000 0.926 28 K CB -0.648 32.024 32.500 0.288 0.000 0.713 28 K HN 0.432 nan 8.250 nan 0.000 0.444 29 N N -0.024 118.629 118.700 -0.079 0.000 2.333 29 N HA 0.014 4.742 4.740 -0.020 0.000 0.178 29 N C 1.822 177.170 175.510 -0.270 0.000 1.018 29 N CA 1.314 54.288 53.050 -0.126 0.000 0.882 29 N CB -0.174 38.264 38.487 -0.082 0.000 0.984 29 N HN 0.500 nan 8.380 nan 0.000 0.434 30 K N -0.297 119.798 120.400 -0.508 0.000 2.186 30 K HA -0.005 4.303 4.320 -0.020 0.000 0.202 30 K C -0.232 175.827 176.600 -0.902 0.000 1.052 30 K CA 0.808 56.608 56.287 -0.813 0.000 0.965 30 K CB 0.192 31.893 32.500 -1.332 0.000 0.746 30 K HN 0.091 nan 8.250 nan 0.000 0.457 31 Y N 0.544 120.659 120.300 -0.308 0.000 2.638 31 Y HA 0.273 4.812 4.550 -0.019 0.000 0.367 31 Y C -2.060 173.770 175.900 -0.118 0.000 1.001 31 Y CA -2.332 55.641 58.100 -0.211 0.000 1.133 31 Y CB 1.216 39.518 38.460 -0.263 0.000 1.199 31 Y HN 0.115 nan 8.280 nan 0.000 0.642 32 P HA -0.113 nan 4.420 nan 0.000 0.230 32 P C 0.945 178.280 177.300 0.059 0.000 1.158 32 P CA 1.190 64.303 63.100 0.022 0.000 0.769 32 P CB 0.589 32.279 31.700 -0.016 0.000 0.807 33 N N -0.679 118.059 118.700 0.063 0.000 2.463 33 N HA 0.041 4.769 4.740 -0.020 0.000 0.181 33 N C 0.649 176.218 175.510 0.098 0.000 1.078 33 N CA 0.083 53.174 53.050 0.068 0.000 0.902 33 N CB -0.467 38.051 38.487 0.052 0.000 0.970 33 N HN 0.099 nan 8.380 nan 0.000 0.451 34 L N 0.633 121.933 121.223 0.127 0.000 2.461 34 L HA 0.053 4.381 4.340 -0.020 0.000 0.272 34 L C 0.693 177.718 176.870 0.258 0.000 1.197 34 L CA -0.013 54.932 54.840 0.175 0.000 0.836 34 L CB 0.418 42.595 42.059 0.195 0.000 1.105 34 L HN 0.331 nan 8.230 nan 0.000 0.477 35 H N 1.897 121.031 119.070 0.107 0.000 2.489 35 H HA 0.193 4.737 4.556 -0.020 0.000 0.322 35 H C -0.626 174.692 175.328 -0.017 0.000 1.091 35 H CA -0.840 55.229 56.048 0.036 0.000 1.291 35 H CB 1.392 31.149 29.762 -0.009 0.000 1.436 35 H HN 0.685 nan 8.280 nan 0.000 0.480 36 T N 2.740 116.973 114.554 -0.535 0.000 2.832 36 T HA 0.351 4.689 4.350 -0.020 0.000 0.296 36 T C -0.168 174.025 174.700 -0.846 0.000 0.968 36 T CA -0.778 60.865 62.100 -0.762 0.000 1.107 36 T CB 1.418 69.717 68.868 -0.948 0.000 0.916 36 T HN 0.672 nan 8.240 nan 0.000 0.517 37 E N 1.943 121.855 120.200 -0.480 0.000 2.356 37 E HA 0.420 4.758 4.350 -0.020 0.000 0.275 37 E C -0.839 175.747 176.600 -0.025 0.000 0.904 37 E CA -0.981 55.258 56.400 -0.268 0.000 0.757 37 E CB 2.023 31.644 29.700 -0.133 0.000 1.232 37 E HN 0.492 nan 8.360 nan 0.000 0.442 38 I N 2.498 123.050 120.570 -0.031 0.000 2.321 38 I HA 0.316 4.474 4.170 -0.020 0.000 0.291 38 I C -0.269 175.819 176.117 -0.049 0.000 0.998 38 I CA -0.263 61.052 61.300 0.026 0.000 1.227 38 I CB 0.948 38.975 38.000 0.045 0.000 1.368 38 I HN 0.393 nan 8.210 nan 0.000 0.466 39 K N 6.481 126.865 120.400 -0.028 0.000 2.482 39 K HA 0.286 4.594 4.320 -0.020 0.000 0.251 39 K C -0.822 175.790 176.600 0.019 0.000 0.936 39 K CA -0.433 55.707 56.287 -0.244 0.000 0.791 39 K CB 1.748 33.986 32.500 -0.436 0.000 1.213 39 K HN 0.450 nan 8.250 nan 0.000 0.428 40 W N 3.380 124.710 121.300 0.050 0.000 4.849 40 W HA -0.295 4.356 4.660 -0.015 0.000 0.358 40 W C -0.282 176.291 176.519 0.090 0.000 1.331 40 W CA 0.652 58.039 57.345 0.070 0.000 0.844 40 W CB -2.255 27.258 29.460 0.089 0.000 2.434 40 W HN 0.932 nan 8.180 nan 0.000 1.458 41 N N -0.608 118.213 118.700 0.202 0.000 2.714 41 N HA -0.203 4.525 4.740 -0.020 0.000 0.250 41 N C 0.170 175.808 175.510 0.214 0.000 1.117 41 N CA 1.679 54.853 53.050 0.208 0.000 0.719 41 N CB -0.668 37.956 38.487 0.228 0.000 1.081 41 N HN 0.408 nan 8.380 nan 0.000 0.557 42 Q N -0.375 119.507 119.800 0.137 0.000 2.375 42 Q HA 0.514 4.842 4.340 -0.020 0.000 0.271 42 Q C -2.204 173.726 176.000 -0.116 0.000 1.074 42 Q CA -1.427 54.364 55.803 -0.020 0.000 0.808 42 Q CB 2.686 31.535 28.738 0.186 0.000 1.327 42 Q HN 0.061 nan 8.270 nan 0.000 0.441 46 T N -1.658 112.929 114.554 0.056 0.000 2.916 46 T HA 0.781 5.119 4.350 -0.020 0.000 0.292 46 T C -1.802 172.865 174.700 -0.056 0.000 1.064 46 T CA -0.678 61.389 62.100 -0.055 0.000 1.011 46 T CB 2.651 71.556 68.868 0.061 0.000 1.152 46 T HN 0.515 nan 8.240 nan 0.000 0.510 47 D N 0.081 120.339 120.400 -0.237 0.000 2.855 47 D HA 0.314 4.942 4.640 -0.020 0.000 0.241 47 D C -0.065 175.857 176.300 -0.631 0.000 1.277 47 D CA -0.212 53.612 54.000 -0.293 0.000 0.918 47 D CB 0.490 41.115 40.800 -0.291 0.000 1.462 47 D HN 1.048 nan 8.370 nan 0.000 0.559 48 H N 2.140 121.195 119.070 -0.024 0.000 2.636 48 H HA -0.177 4.367 4.556 -0.020 0.000 0.312 48 H C 1.015 176.332 175.328 -0.018 0.000 1.106 48 H CA 1.394 57.424 56.048 -0.031 0.000 1.139 48 H CB -2.004 27.738 29.762 -0.032 0.000 1.423 48 H HN 0.929 nan 8.280 nan 0.000 0.407 49 G N -1.972 106.791 108.800 -0.060 0.000 2.184 49 G HA2 -0.323 3.625 3.960 -0.020 0.000 0.264 49 G HA3 -0.323 3.625 3.960 -0.020 0.000 0.264 49 G C 0.459 175.357 174.900 -0.003 0.000 0.975 49 G CA 0.601 45.713 45.100 0.021 0.000 0.642 49 G HN 1.049 nan 8.290 nan 0.000 0.536 50 T N -0.051 114.356 114.554 -0.245 0.000 2.902 50 T HA 0.554 4.892 4.350 -0.020 0.000 0.283 50 T C -0.031 174.360 174.700 -0.515 0.000 1.009 50 T CA -0.559 61.334 62.100 -0.345 0.000 1.051 50 T CB 0.594 69.302 68.868 -0.265 0.000 0.999 50 T HN 0.610 nan 8.240 nan 0.000 0.474 51 F N 5.842 125.161 119.950 -1.052 0.000 2.578 51 F HA 0.218 4.734 4.527 -0.019 0.000 0.376 51 F C 0.718 176.262 175.800 -0.425 0.000 1.085 51 F CA -0.235 57.179 58.000 -0.976 0.000 1.260 51 F CB 0.279 38.465 39.000 -1.356 0.000 1.095 51 F HN 0.456 nan 8.300 nan 0.000 0.573 52 I N 5.973 125.999 120.570 -0.907 0.000 3.136 52 I HA 0.309 4.467 4.170 -0.020 0.000 0.262 52 I C 0.198 175.829 176.117 -0.810 0.000 1.132 52 I CA 0.468 61.385 61.300 -0.639 0.000 1.450 52 I CB -0.127 37.645 38.000 -0.381 0.000 1.315 52 I HN 0.531 nan 8.210 nan 0.000 0.460 53 I N -0.530 119.412 120.570 -1.047 0.000 2.785 53 I HA 0.528 4.686 4.170 -0.020 0.000 0.293 53 I C -1.171 174.663 176.117 -0.472 0.000 1.446 53 I CA -0.394 60.503 61.300 -0.671 0.000 1.028 53 I CB 2.295 40.116 38.000 -0.298 0.000 1.349 53 I HN 0.109 nan 8.210 nan 0.000 0.438 54 G N 4.604 113.281 108.800 -0.205 0.000 2.642 54 G HA2 0.792 4.740 3.960 -0.020 0.000 0.293 54 G HA3 0.792 4.740 3.960 -0.020 0.000 0.293 54 G C -2.046 172.603 174.900 -0.417 0.000 1.341 54 G CA -0.457 44.672 45.100 0.047 0.000 0.916 54 G HN 0.361 nan 8.290 nan 0.000 0.474 55 F N 0.110 120.148 119.950 0.146 0.000 2.599 55 F HA 0.752 5.268 4.527 -0.019 0.000 0.311 55 F C 0.401 176.258 175.800 0.095 0.000 1.076 55 F CA -0.649 57.404 58.000 0.088 0.000 0.937 55 F CB 2.945 41.965 39.000 0.034 0.000 1.282 55 F HN 0.678 nan 8.300 nan 0.000 0.460 56 S N 0.214 116.109 115.700 0.326 0.000 2.570 56 S HA 0.853 5.311 4.470 -0.020 0.000 0.270 56 S C -1.340 173.473 174.600 0.356 0.000 1.149 56 S CA -0.926 57.478 58.200 0.341 0.000 0.837 56 S CB 1.544 64.901 63.200 0.262 0.000 1.124 56 S HN 0.993 nan 8.310 nan 0.000 0.465 57 V N -0.207 119.941 119.914 0.389 0.000 2.628 57 V HA 0.977 5.085 4.120 -0.020 0.000 0.306 57 V C -0.058 176.188 176.094 0.252 0.000 1.045 57 V CA -0.154 62.379 62.300 0.388 0.000 0.905 57 V CB 0.899 33.004 31.823 0.469 0.000 0.997 57 V HN 1.403 nan 8.190 nan 0.000 0.436 58 S N 2.660 118.467 115.700 0.179 0.000 2.715 58 S HA 0.792 5.250 4.470 -0.020 0.000 0.307 58 S C 1.125 175.837 174.600 0.187 0.000 1.119 58 S CA -0.086 58.130 58.200 0.027 0.000 0.937 58 S CB 1.759 64.750 63.200 -0.349 0.000 1.150 58 S HN 1.543 nan 8.310 nan 0.000 0.521 59 K N 0.701 121.171 120.400 0.118 0.000 2.103 59 K HA -0.007 4.301 4.320 -0.020 0.000 0.207 59 K C 1.767 178.570 176.600 0.338 0.000 1.048 59 K CA 1.882 58.293 56.287 0.207 0.000 0.930 59 K CB -1.105 31.466 32.500 0.118 0.000 0.716 59 K HN 0.719 nan 8.250 nan 0.000 0.444 60 K N -0.790 119.700 120.400 0.150 0.000 2.354 60 K HA 0.093 4.402 4.320 -0.020 0.000 0.194 60 K C 0.218 176.779 176.600 -0.065 0.000 1.045 60 K CA 0.196 56.581 56.287 0.165 0.000 1.026 60 K CB 0.353 32.909 32.500 0.094 0.000 0.866 60 K HN 0.886 nan 8.250 nan 0.000 0.530 61 H N -1.558 117.383 119.070 -0.216 0.000 2.981 61 H HA 0.274 4.818 4.556 -0.020 0.000 0.327 61 H C -1.706 173.120 175.328 -0.838 0.000 1.342 61 H CA -1.092 54.459 56.048 -0.828 0.000 1.123 61 H CB 0.954 30.470 29.762 -0.409 0.000 1.851 61 H HN -0.144 nan 8.280 nan 0.000 0.531 62 L N 1.862 122.562 121.223 -0.872 0.000 2.275 62 L HA 0.640 4.968 4.340 -0.020 0.000 0.288 62 L C -0.305 176.512 176.870 -0.089 0.000 1.046 62 L CA -0.180 54.431 54.840 -0.382 0.000 0.805 62 L CB 0.701 42.474 42.059 -0.477 0.000 1.193 62 L HN 0.796 nan 8.230 nan 0.000 0.426 63 A N 5.288 128.179 122.820 0.119 0.000 2.290 63 A HA 0.726 5.034 4.320 -0.020 0.000 0.310 63 A C -0.962 176.628 177.584 0.010 0.000 1.202 63 A CA -0.506 51.545 52.037 0.023 0.000 0.837 63 A CB 0.879 19.940 19.000 0.101 0.000 1.139 63 A HN 0.552 nan 8.150 nan 0.000 0.509 64 V N 1.551 121.398 119.914 -0.113 0.000 2.487 64 V HA 0.684 4.792 4.120 -0.020 0.000 0.298 64 V C 0.208 176.197 176.094 -0.176 0.000 1.028 64 V CA -0.286 61.869 62.300 -0.241 0.000 0.860 64 V CB 1.453 33.158 31.823 -0.195 0.000 0.991 64 V HN 1.184 nan 8.190 nan 0.000 0.427 65 A N 6.909 129.633 122.820 -0.161 0.000 2.323 65 A HA 0.852 5.160 4.320 -0.020 0.000 0.305 65 A C -2.262 175.428 177.584 0.176 0.000 1.275 65 A CA -1.406 50.654 52.037 0.039 0.000 0.804 65 A CB 1.518 20.593 19.000 0.126 0.000 1.152 65 A HN 0.620 nan 8.150 nan 0.000 0.487 66 P HA 0.250 nan 4.420 nan 0.000 0.290 66 P C -0.287 177.181 177.300 0.280 0.000 1.447 66 P CA 0.056 63.275 63.100 0.198 0.000 1.127 66 P CB 0.069 31.818 31.700 0.081 0.000 1.555 67 E N -1.961 118.392 120.200 0.255 0.000 8.389 67 E HA -0.149 4.189 4.350 -0.020 0.000 0.468 67 E C 0.970 177.632 176.600 0.103 0.000 0.993 67 E CA 0.452 56.949 56.400 0.161 0.000 1.743 67 E CB -0.979 28.860 29.700 0.231 0.000 0.996 67 E HN 0.067 nan 8.360 nan 0.000 0.262 68 K N 1.321 121.752 120.400 0.052 0.000 2.032 68 K HA -0.097 4.211 4.320 -0.020 0.000 0.209 68 K C 1.939 178.583 176.600 0.073 0.000 1.048 68 K CA 2.186 58.498 56.287 0.043 0.000 0.927 68 K CB -0.664 31.842 32.500 0.009 0.000 0.712 68 K HN 0.333 nan 8.250 nan 0.000 0.441 69 V N 1.735 121.711 119.914 0.102 0.000 2.380 69 V HA -0.272 3.836 4.120 -0.020 0.000 0.251 69 V C 2.648 178.838 176.094 0.161 0.000 1.063 69 V CA 2.556 64.940 62.300 0.140 0.000 1.055 69 V CB -0.671 31.261 31.823 0.180 0.000 0.657 69 V HN 0.725 nan 8.190 nan 0.000 0.455 70 T N -0.297 114.366 114.554 0.182 0.000 2.937 70 T HA 0.047 4.385 4.350 -0.020 0.000 0.260 70 T C 1.898 176.630 174.700 0.054 0.000 1.051 70 T CA 0.766 62.961 62.100 0.158 0.000 1.141 70 T CB -0.085 68.933 68.868 0.250 0.000 0.879 70 T HN 0.190 nan 8.240 nan 0.000 0.459 71 I N 2.153 122.750 120.570 0.045 0.000 2.151 71 I HA -0.207 3.951 4.170 -0.020 0.000 0.243 71 I C 2.955 179.045 176.117 -0.044 0.000 1.080 71 I CA 1.520 62.812 61.300 -0.013 0.000 1.339 71 I CB -1.486 36.532 38.000 0.029 0.000 1.039 71 I HN 0.200 nan 8.210 nan 0.000 0.409 72 A N 0.019 122.841 122.820 0.004 0.000 1.883 72 A HA -0.303 4.005 4.320 -0.020 0.000 0.217 72 A C 2.268 179.818 177.584 -0.057 0.000 1.186 72 A CA 2.187 54.218 52.037 -0.009 0.000 0.624 72 A CB -1.191 17.825 19.000 0.026 0.000 0.822 72 A HN 0.563 nan 8.150 nan 0.000 0.444 73 H N -0.043 118.914 119.070 -0.188 0.000 2.353 73 H HA -0.083 4.460 4.556 -0.021 0.000 0.298 73 H C 1.377 176.539 175.328 -0.276 0.000 1.103 73 H CA 2.263 58.112 56.048 -0.332 0.000 1.293 73 H CB -0.003 29.314 29.762 -0.742 0.000 1.372 73 H HN 0.394 nan 8.280 nan 0.000 0.501 74 V N -1.638 118.164 119.914 -0.187 0.000 3.043 74 V HA 0.221 4.329 4.120 -0.020 0.000 0.357 74 V C 1.467 177.442 176.094 -0.199 0.000 1.372 74 V CA 0.371 62.555 62.300 -0.194 0.000 1.214 74 V CB 0.378 32.147 31.823 -0.089 0.000 1.224 74 V HN 0.389 nan 8.190 nan 0.000 0.507 75 E N 0.964 121.038 120.200 -0.209 0.000 2.051 75 E HA -0.239 4.099 4.350 -0.020 0.000 0.192 75 E C 1.580 178.044 176.600 -0.225 0.000 0.991 75 E CA 1.921 58.166 56.400 -0.259 0.000 0.799 75 E CB 0.094 29.698 29.700 -0.161 0.000 0.748 75 E HN 0.667 nan 8.360 nan 0.000 0.449 76 D N 0.831 121.136 120.400 -0.157 0.000 2.123 76 D HA -0.172 4.456 4.640 -0.020 0.000 0.196 76 D C 1.508 177.735 176.300 -0.122 0.000 0.992 76 D CA 1.131 55.059 54.000 -0.119 0.000 0.833 76 D CB -0.317 40.420 40.800 -0.104 0.000 0.954 76 D HN 0.252 nan 8.370 nan 0.000 0.455 77 D N 0.087 120.407 120.400 -0.133 0.000 2.144 77 D HA -0.060 4.568 4.640 -0.020 0.000 0.200 77 D C 2.318 178.543 176.300 -0.125 0.000 0.978 77 D CA 0.296 54.229 54.000 -0.111 0.000 0.833 77 D CB -0.156 40.591 40.800 -0.088 0.000 0.961 77 D HN 0.302 nan 8.370 nan 0.000 0.470 78 I N 0.411 120.878 120.570 -0.172 0.000 2.179 78 I HA -0.220 3.938 4.170 -0.020 0.000 0.242 78 I C 2.431 178.457 176.117 -0.153 0.000 1.088 78 I CA 0.614 61.803 61.300 -0.185 0.000 1.357 78 I CB -0.231 37.509 38.000 -0.433 0.000 1.051 78 I HN -0.127 nan 8.210 nan 0.000 0.409 79 V N 0.929 120.758 119.914 -0.142 0.000 2.407 79 V HA -0.292 3.816 4.120 -0.020 0.000 0.248 79 V C 2.509 178.563 176.094 -0.067 0.000 1.055 79 V CA 1.904 64.183 62.300 -0.036 0.000 1.049 79 V CB -0.637 31.186 31.823 0.000 0.000 0.662 79 V HN 0.349 nan 8.190 nan 0.000 0.455 80 K N 0.886 121.229 120.400 -0.095 0.000 2.097 80 K HA -0.014 4.294 4.320 -0.020 0.000 0.205 80 K C 2.018 178.527 176.600 -0.152 0.000 1.050 80 K CA 1.488 57.714 56.287 -0.101 0.000 0.938 80 K CB -0.567 31.880 32.500 -0.089 0.000 0.718 80 K HN 0.400 nan 8.250 nan 0.000 0.442 81 A N -0.642 122.044 122.820 -0.222 0.000 2.121 81 A HA 0.153 4.461 4.320 -0.020 0.000 0.218 81 A C 1.653 178.950 177.584 -0.478 0.000 1.154 81 A CA 1.314 53.107 52.037 -0.407 0.000 0.679 81 A CB -0.699 17.944 19.000 -0.594 0.000 0.795 81 A HN 0.547 nan 8.150 nan 0.000 0.458 82 G N -2.995 105.640 108.800 -0.275 0.000 2.176 82 G HA2 -0.273 3.675 3.960 -0.020 0.000 0.253 82 G HA3 -0.273 3.675 3.960 -0.020 0.000 0.253 82 G C -0.012 174.850 174.900 -0.063 0.000 0.979 82 G CA 0.246 45.252 45.100 -0.156 0.000 0.641 82 G HN 0.396 nan 8.290 nan 0.000 0.530 83 Y N 1.514 121.812 120.300 -0.003 0.000 2.511 83 Y HA 0.436 4.973 4.550 -0.022 0.000 0.332 83 Y C 0.938 176.892 175.900 0.090 0.000 1.177 83 Y CA -0.805 57.295 58.100 0.000 0.000 1.422 83 Y CB 0.443 38.879 38.460 -0.039 0.000 1.271 83 Y HN 0.194 nan 8.280 nan 0.000 0.550 84 D N 2.329 122.851 120.400 0.202 0.000 2.424 84 D HA 0.173 4.801 4.640 -0.020 0.000 0.244 84 D C -1.039 175.347 176.300 0.143 0.000 1.134 84 D CA 0.305 54.365 54.000 0.100 0.000 0.881 84 D CB 0.094 40.888 40.800 -0.011 0.000 1.191 84 D HN 0.397 nan 8.370 nan 0.000 0.445 85 Y N -0.536 119.737 120.300 -0.046 0.000 2.625 85 Y HA 0.624 5.167 4.550 -0.011 0.000 0.338 85 Y C -0.363 175.502 175.900 -0.058 0.000 1.123 85 Y CA -0.967 57.095 58.100 -0.063 0.000 1.046 85 Y CB 0.671 39.111 38.460 -0.034 0.000 1.299 85 Y HN 0.333 nan 8.280 nan 0.000 0.464 86 T N -2.841 111.718 114.554 0.008 0.000 2.718 86 T HA 0.331 4.669 4.350 -0.020 0.000 0.267 86 T C 0.568 175.305 174.700 0.061 0.000 0.957 86 T CA -0.096 61.969 62.100 -0.059 0.000 1.025 86 T CB 1.527 70.359 68.868 -0.060 0.000 1.355 86 T HN 0.884 nan 8.240 nan 0.000 0.572 87 E N -0.196 120.008 120.200 0.008 0.000 2.204 87 E HA -0.120 4.218 4.350 -0.020 0.000 0.194 87 E C 1.943 178.553 176.600 0.017 0.000 0.989 87 E CA 1.151 57.566 56.400 0.025 0.000 0.824 87 E CB 0.020 29.709 29.700 -0.019 0.000 0.756 87 E HN 0.619 nan 8.360 nan 0.000 0.477 88 Q N -0.789 119.003 119.800 -0.013 0.000 2.378 88 Q HA 0.170 4.498 4.340 -0.020 0.000 0.229 88 Q C -0.298 175.693 176.000 -0.014 0.000 0.882 88 Q CA 0.023 55.802 55.803 -0.040 0.000 0.936 88 Q CB 0.868 29.544 28.738 -0.104 0.000 1.092 88 Q HN 0.100 nan 8.270 nan 0.000 0.535 89 L N -2.210 119.012 121.223 -0.002 0.000 2.568 89 L HA 0.603 4.931 4.340 -0.020 0.000 0.257 89 L C -0.932 175.932 176.870 -0.011 0.000 1.024 89 L CA -1.484 53.343 54.840 -0.021 0.000 0.854 89 L CB 0.924 42.953 42.059 -0.049 0.000 1.460 89 L HN 0.005 nan 8.230 nan 0.000 0.409 90 I N -1.355 119.169 120.570 -0.078 0.000 2.562 90 I HA 0.767 4.925 4.170 -0.020 0.000 0.301 90 I C -0.611 175.336 176.117 -0.283 0.000 1.003 90 I CA -0.804 60.423 61.300 -0.121 0.000 1.127 90 I CB 1.916 39.823 38.000 -0.155 0.000 1.304 90 I HN 0.650 nan 8.210 nan 0.000 0.446 91 R N 5.713 126.002 120.500 -0.352 0.000 2.310 91 R HA 0.602 4.930 4.340 -0.020 0.000 0.324 91 R C -1.071 174.914 176.300 -0.525 0.000 0.955 91 R CA -0.528 55.240 56.100 -0.553 0.000 0.830 91 R CB 1.761 31.630 30.300 -0.718 0.000 1.154 91 R HN 0.646 nan 8.270 nan 0.000 0.458 92 I N 5.471 125.685 120.570 -0.594 0.000 2.307 92 I HA 0.261 4.419 4.170 -0.020 0.000 0.287 92 I C -2.120 173.752 176.117 -0.407 0.000 1.054 92 I CA -2.397 58.532 61.300 -0.618 0.000 1.218 92 I CB 1.324 38.918 38.000 -0.676 0.000 1.398 92 I HN 0.222 nan 8.210 nan 0.000 0.475 93 P HA -0.031 nan 4.420 nan 0.000 0.269 93 P C 0.077 177.251 177.300 -0.211 0.000 1.209 93 P CA 0.053 63.050 63.100 -0.171 0.000 0.776 93 P CB 0.427 32.136 31.700 0.016 0.000 0.876 94 W N 1.306 122.597 121.300 -0.016 0.000 2.421 94 W HA -0.120 4.529 4.660 -0.019 0.000 0.270 94 W C 1.603 178.140 176.519 0.030 0.000 1.233 94 W CA 0.663 57.982 57.345 -0.043 0.000 1.226 94 W CB -0.803 28.552 29.460 -0.175 0.000 1.121 94 W HN 0.388 nan 8.180 nan 0.000 0.579 95 N N 0.002 118.834 118.700 0.221 0.000 2.276 95 N HA 0.203 4.931 4.740 -0.020 0.000 0.212 95 N C 0.118 175.687 175.510 0.097 0.000 1.127 95 N CA 0.590 53.730 53.050 0.150 0.000 0.834 95 N CB -0.159 38.405 38.487 0.129 0.000 1.014 95 N HN 0.010 nan 8.380 nan 0.000 0.491 96 G N -0.146 108.711 108.800 0.094 0.000 2.725 96 G HA2 0.612 4.560 3.960 -0.020 0.000 0.288 96 G HA3 0.612 4.560 3.960 -0.020 0.000 0.288 96 G C -3.179 171.770 174.900 0.082 0.000 1.399 96 G CA -1.250 43.895 45.100 0.074 0.000 0.859 96 G HN 0.032 nan 8.290 nan 0.000 0.479 97 P HA 0.404 nan 4.420 nan 0.000 0.276 97 P C -0.315 177.025 177.300 0.066 0.000 1.252 97 P CA -0.508 62.629 63.100 0.062 0.000 0.802 97 P CB 1.271 32.997 31.700 0.043 0.000 1.035 98 V N 1.843 121.740 119.914 -0.028 0.000 2.455 98 V HA 0.057 4.165 4.120 -0.020 0.000 0.273 98 V C 0.678 176.636 176.094 -0.225 0.000 1.045 98 V CA 0.012 62.177 62.300 -0.224 0.000 0.976 98 V CB 0.342 31.806 31.823 -0.599 0.000 0.993 98 V HN 0.523 nan 8.190 nan 0.000 0.475 99 D N 4.044 124.399 120.400 -0.074 0.000 2.435 99 D HA 0.112 4.740 4.640 -0.020 0.000 0.230 99 D C 0.604 176.815 176.300 -0.150 0.000 1.215 99 D CA -0.009 53.967 54.000 -0.039 0.000 0.947 99 D CB 0.330 41.173 40.800 0.071 0.000 1.048 99 D HN 0.529 nan 8.370 nan 0.000 0.512 100 Y N 1.259 121.469 120.300 -0.150 0.000 2.352 100 Y HA -0.150 4.389 4.550 -0.019 0.000 0.292 100 Y C 2.515 178.386 175.900 -0.049 0.000 1.136 100 Y CA 0.960 58.871 58.100 -0.315 0.000 1.227 100 Y CB -0.118 37.963 38.460 -0.631 0.000 0.991 100 Y HN 0.303 nan 8.280 nan 0.000 0.545 101 T N 0.398 115.037 114.554 0.142 0.000 2.746 101 T HA -0.203 4.135 4.350 -0.020 0.000 0.267 101 T C 1.939 176.725 174.700 0.144 0.000 1.039 101 T CA 1.413 63.604 62.100 0.153 0.000 1.142 101 T CB -0.597 68.328 68.868 0.096 0.000 0.866 101 T HN 0.182 nan 8.240 nan 0.000 0.444 102 L N 1.008 122.288 121.223 0.095 0.000 2.017 102 L HA 0.041 4.369 4.340 -0.020 0.000 0.208 102 L C 2.170 179.110 176.870 0.117 0.000 1.073 102 L CA 1.551 56.441 54.840 0.085 0.000 0.745 102 L CB -0.732 41.373 42.059 0.076 0.000 0.894 102 L HN 0.252 nan 8.230 nan 0.000 0.432 103 L N -0.802 120.502 121.223 0.136 0.000 2.042 103 L HA -0.238 4.090 4.340 -0.020 0.000 0.210 103 L C 2.522 179.583 176.870 0.318 0.000 1.076 103 L CA 1.590 56.562 54.840 0.220 0.000 0.749 103 L CB -0.711 41.514 42.059 0.277 0.000 0.893 103 L HN 0.371 nan 8.230 nan 0.000 0.432 104 E N 0.108 120.573 120.200 0.442 0.000 2.058 104 E HA -0.155 4.183 4.350 -0.020 0.000 0.194 104 E C 0.972 177.715 176.600 0.238 0.000 0.997 104 E CA 0.946 57.604 56.400 0.429 0.000 0.801 104 E CB 0.038 30.007 29.700 0.448 0.000 0.746 104 E HN 0.407 nan 8.360 nan 0.000 0.450 108 E N 1.226 121.363 120.200 -0.105 0.000 2.106 108 E HA -0.168 4.170 4.350 -0.020 0.000 0.192 108 E C 1.790 178.404 176.600 0.023 0.000 0.984 108 E CA 1.675 58.064 56.400 -0.017 0.000 0.806 108 E CB 0.059 29.822 29.700 0.104 0.000 0.750 108 E HN 0.436 nan 8.360 nan 0.000 0.458 109 F N 2.434 122.338 119.950 -0.078 0.000 2.102 109 F HA -0.176 4.339 4.527 -0.020 0.000 0.298 109 F C 1.784 177.503 175.800 -0.134 0.000 1.105 109 F CA 1.382 59.301 58.000 -0.135 0.000 1.239 109 F CB -0.149 38.712 39.000 -0.231 0.000 0.991 109 F HN -0.090 nan 8.300 nan 0.000 0.474 110 N N 0.934 119.513 118.700 -0.202 0.000 2.166 110 N HA -0.150 4.578 4.740 -0.020 0.000 0.186 110 N C 2.064 177.416 175.510 -0.262 0.000 1.019 110 N CA 1.739 54.622 53.050 -0.277 0.000 0.856 110 N CB -0.505 37.896 38.487 -0.144 0.000 0.993 110 N HN 0.380 nan 8.380 nan 0.000 0.426 111 I N 0.223 120.668 120.570 -0.209 0.000 2.163 111 I HA -0.257 3.901 4.170 -0.020 0.000 0.243 111 I C 2.130 178.176 176.117 -0.119 0.000 1.085 111 I CA 0.811 62.023 61.300 -0.146 0.000 1.347 111 I CB -0.164 37.764 38.000 -0.119 0.000 1.044 111 I HN 0.106 nan 8.210 nan 0.000 0.408 112 L N 0.831 121.955 121.223 -0.164 0.000 2.023 112 L HA -0.182 4.146 4.340 -0.020 0.000 0.205 112 L C 1.982 178.722 176.870 -0.217 0.000 1.073 112 L CA 2.066 56.816 54.840 -0.150 0.000 0.745 112 L CB -0.742 41.242 42.059 -0.124 0.000 0.900 112 L HN 0.133 nan 8.230 nan 0.000 0.435 113 D N -0.648 119.496 120.400 -0.426 0.000 2.219 113 D HA -0.149 4.479 4.640 -0.020 0.000 0.205 113 D C 1.436 177.582 176.300 -0.256 0.000 0.970 113 D CA 1.131 54.849 54.000 -0.470 0.000 0.851 113 D CB 0.114 40.291 40.800 -1.038 0.000 0.943 113 D HN 0.352 nan 8.370 nan 0.000 0.488 114 K N -0.456 119.831 120.400 -0.189 0.000 2.437 114 K HA 0.333 4.641 4.320 -0.020 0.000 0.205 114 K C 1.430 178.079 176.600 0.081 0.000 1.026 114 K CA 0.102 56.357 56.287 -0.054 0.000 1.153 114 K CB 0.944 33.405 32.500 -0.065 0.000 0.863 114 K HN 0.017 nan 8.250 nan 0.000 0.502 115 A N 1.472 124.301 122.820 0.015 0.000 1.940 115 A HA -0.207 4.101 4.320 -0.020 0.000 0.219 115 A C 1.658 179.150 177.584 -0.154 0.000 1.176 115 A CA 1.942 53.973 52.037 -0.010 0.000 0.631 115 A CB -0.142 18.824 19.000 -0.056 0.000 0.814 115 A HN 0.207 nan 8.150 nan 0.000 0.446 116 D N -2.022 118.327 120.400 -0.085 0.000 2.363 116 D HA 0.088 4.716 4.640 -0.020 0.000 0.214 116 D C -0.010 176.271 176.300 -0.032 0.000 1.093 116 D CA -0.330 53.616 54.000 -0.090 0.000 0.837 116 D CB -0.233 40.532 40.800 -0.059 0.000 0.948 116 D HN 0.300 nan 8.370 nan 0.000 0.507 117 C N 1.347 120.668 119.300 0.035 0.000 2.648 117 C HA 0.285 4.733 4.460 -0.020 0.000 0.415 117 C C 1.986 177.040 174.990 0.106 0.000 1.366 117 C CA 0.329 59.393 59.018 0.077 0.000 1.756 117 C CB -0.623 27.171 27.740 0.090 0.000 2.549 117 C HN 0.409 nan 8.230 nan 0.000 0.597 118 S N 3.128 118.874 115.700 0.076 0.000 2.556 118 S HA 0.148 4.606 4.470 -0.020 0.000 0.216 118 S C 0.493 175.151 174.600 0.098 0.000 0.970 118 S CA 0.325 58.570 58.200 0.076 0.000 0.912 118 S CB -0.283 62.945 63.200 0.047 0.000 0.790 118 S HN 0.977 nan 8.310 nan 0.000 0.504 119 T N -2.302 112.319 114.554 0.112 0.000 2.940 119 T HA 0.614 4.952 4.350 -0.020 0.000 0.288 119 T C 0.360 175.148 174.700 0.147 0.000 1.045 119 T CA -0.833 61.352 62.100 0.142 0.000 1.018 119 T CB 0.835 69.798 68.868 0.159 0.000 1.151 119 T HN -0.005 nan 8.240 nan 0.000 0.529 120 F N 0.352 120.296 119.950 -0.009 0.000 2.051 120 F HA 0.249 4.763 4.527 -0.021 0.000 0.296 120 F C 0.353 176.058 175.800 -0.159 0.000 1.122 120 F CA 0.522 58.428 58.000 -0.156 0.000 1.201 120 F CB -0.056 38.751 39.000 -0.321 0.000 0.978 120 F HN 0.577 nan 8.300 nan 0.000 0.472 121 W N 1.234 122.670 121.300 0.227 0.000 2.448 121 W HA 0.475 5.126 4.660 -0.014 0.000 0.339 121 W C 0.210 176.762 176.519 0.056 0.000 1.124 121 W CA -1.144 56.246 57.345 0.075 0.000 1.262 121 W CB 0.335 29.850 29.460 0.091 0.000 1.251 121 W HN -0.376 nan 8.180 nan 0.000 0.597 122 R N 1.682 122.361 120.500 0.298 0.000 2.640 122 R HA 0.283 4.611 4.340 -0.020 0.000 0.270 122 R C 0.510 176.909 176.300 0.165 0.000 1.024 122 R CA 0.109 56.316 56.100 0.178 0.000 1.085 122 R CB 0.009 30.390 30.300 0.134 0.000 0.963 122 R HN 0.532 nan 8.270 nan 0.000 0.426 123 K N 0.000 120.472 120.400 0.121 0.000 2.780 123 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 123 K CA 0.000 56.346 56.287 0.098 0.000 0.838 123 K CB 0.000 32.554 32.500 0.090 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543