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_B 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 4.266 3.960 0.509 0.000 0.244 0 G C 0.000 174.728 174.900 -0.287 0.000 0.946 0 G CA 0.000 44.992 45.100 -0.180 0.000 0.502 3 V N 0.290 120.025 119.914 -0.300 0.000 2.469 3 V HA -0.010 4.415 4.120 0.509 0.000 0.251 3 V C 1.947 177.913 176.094 -0.212 0.000 1.064 3 V CA 1.681 63.762 62.300 -0.365 0.000 1.066 3 V CB -0.796 30.637 31.823 -0.649 0.000 0.667 3 V HN 0.607 nan 8.190 nan 0.000 0.461 4 F N -0.489 119.449 119.950 -0.020 0.000 2.749 4 F HA 0.175 5.026 4.527 0.540 0.000 0.300 4 F C 2.327 178.188 175.800 0.101 0.000 1.103 4 F CA -0.052 57.970 58.000 0.036 0.000 1.342 4 F CB -0.888 38.127 39.000 0.023 0.000 1.098 4 F HN -0.010 nan 8.300 nan 0.000 0.586 5 S N 0.267 116.083 115.700 0.194 0.000 2.370 5 S HA -0.215 4.560 4.470 0.509 0.000 0.226 5 S C 1.962 176.639 174.600 0.129 0.000 1.033 5 S CA 1.658 59.941 58.200 0.139 0.000 1.011 5 S CB -0.240 63.002 63.200 0.070 0.000 0.852 5 S HN 0.472 nan 8.310 nan 0.000 0.457 6 E N -0.373 119.904 120.200 0.128 0.000 2.072 6 E HA -0.141 4.515 4.350 0.509 0.000 0.191 6 E C 1.848 178.525 176.600 0.128 0.000 0.985 6 E CA 1.019 57.480 56.400 0.103 0.000 0.801 6 E CB -0.245 29.507 29.700 0.087 0.000 0.750 6 E HN 0.603 nan 8.360 nan 0.000 0.452 7 Y N 1.618 121.975 120.300 0.095 0.000 2.081 7 Y HA -0.274 4.584 4.550 0.515 0.000 0.280 7 Y C 1.960 177.906 175.900 0.076 0.000 1.163 7 Y CA 1.637 59.795 58.100 0.097 0.000 1.135 7 Y CB -0.238 38.300 38.460 0.131 0.000 0.970 7 Y HN -0.050 nan 8.280 nan 0.000 0.498 8 L N -0.411 120.917 121.223 0.174 0.000 2.046 8 L HA -0.241 4.405 4.340 0.509 0.000 0.208 8 L C 2.772 179.621 176.870 -0.036 0.000 1.077 8 L CA 1.237 56.116 54.840 0.065 0.000 0.747 8 L CB -1.026 41.119 42.059 0.143 0.000 0.896 8 L HN 0.344 nan 8.230 nan 0.000 0.432 9 A N 0.251 123.066 122.820 -0.009 0.000 2.019 9 A HA -0.114 4.512 4.320 0.509 0.000 0.219 9 A C 2.351 179.893 177.584 -0.069 0.000 1.164 9 A CA 1.543 53.560 52.037 -0.032 0.000 0.644 9 A CB -1.121 17.874 19.000 -0.008 0.000 0.805 9 A HN 0.465 nan 8.150 nan 0.000 0.449 10 G N -0.274 108.465 108.800 -0.102 0.000 2.471 10 G HA2 0.038 4.303 3.960 0.509 0.000 0.219 10 G HA3 0.038 4.303 3.960 0.509 0.000 0.219 10 G C 0.693 175.495 174.900 -0.163 0.000 1.125 10 G CA 0.299 45.319 45.100 -0.133 0.000 0.775 10 G HN 0.500 nan 8.290 nan 0.000 0.548 11 I N 1.825 122.281 120.570 -0.190 0.000 2.406 11 I HA 0.173 4.648 4.170 0.509 0.000 0.293 11 I C 1.775 177.807 176.117 -0.142 0.000 1.101 11 I CA -0.483 60.717 61.300 -0.167 0.000 1.334 11 I CB 1.315 39.225 38.000 -0.150 0.000 1.421 11 I HN 0.097 nan 8.210 nan 0.000 0.513 12 A N 5.153 127.893 122.820 -0.133 0.000 1.902 12 A HA -0.170 4.455 4.320 0.509 0.000 0.217 12 A C 1.241 178.721 177.584 -0.174 0.000 1.181 12 A CA 1.096 53.055 52.037 -0.130 0.000 0.623 12 A CB -0.194 18.742 19.000 -0.106 0.000 0.818 12 A HN 0.736 nan 8.150 nan 0.000 0.443 13 D N -0.151 120.102 120.400 -0.244 0.000 2.339 13 D HA 0.150 5.095 4.640 0.509 0.000 0.256 13 D C -1.640 174.476 176.300 -0.307 0.000 1.214 13 D CA -1.849 51.943 54.000 -0.347 0.000 0.877 13 D CB 1.274 41.638 40.800 -0.727 0.000 1.111 13 D HN 0.129 nan 8.370 nan 0.000 0.478 14 P HA -0.081 nan 4.420 nan 0.000 0.225 14 P C 1.332 178.394 177.300 -0.397 0.000 1.156 14 P CA 0.617 63.495 63.100 -0.370 0.000 0.787 14 P CB 0.049 31.461 31.700 -0.480 0.000 0.802 15 F N 0.023 119.885 119.950 -0.147 0.000 2.163 15 F HA -0.060 4.773 4.527 0.510 0.000 0.297 15 F C 2.768 178.555 175.800 -0.021 0.000 1.094 15 F CA 1.281 59.246 58.000 -0.057 0.000 1.290 15 F CB -1.580 37.399 39.000 -0.035 0.000 1.017 15 F HN 0.080 nan 8.300 nan 0.000 0.483 16 H N -0.712 118.208 119.070 -0.250 0.000 2.357 16 H HA -0.108 4.753 4.556 0.509 0.000 0.301 16 H C 2.404 177.557 175.328 -0.291 0.000 1.082 16 H CA 0.886 56.507 56.048 -0.712 0.000 1.342 16 H CB -0.090 28.869 29.762 -1.338 0.000 1.389 16 H HN 0.132 nan 8.280 nan 0.000 0.511 17 R N 1.338 121.794 120.500 -0.073 0.000 2.083 17 R HA -0.180 4.466 4.340 0.509 0.000 0.237 17 R C 2.318 178.640 176.300 0.037 0.000 1.137 17 R CA 1.828 57.913 56.100 -0.024 0.000 0.951 17 R CB -0.076 30.179 30.300 -0.076 0.000 0.851 17 R HN 0.411 nan 8.270 nan 0.000 0.434 18 E N 0.231 120.445 120.200 0.024 0.000 2.077 18 E HA -0.266 4.389 4.350 0.509 0.000 0.193 18 E C 2.165 178.842 176.600 0.128 0.000 0.989 18 E CA 1.312 57.748 56.400 0.061 0.000 0.800 18 E CB -0.082 29.641 29.700 0.039 0.000 0.746 18 E HN 0.269 nan 8.360 nan 0.000 0.452 19 R N -0.191 120.421 120.500 0.187 0.000 2.081 19 R HA -0.106 4.539 4.340 0.509 0.000 0.235 19 R C 2.182 178.614 176.300 0.220 0.000 1.131 19 R CA 2.001 58.247 56.100 0.244 0.000 0.960 19 R CB -0.348 30.177 30.300 0.375 0.000 0.856 19 R HN 0.148 nan 8.270 nan 0.000 0.436 20 T N 0.663 115.364 114.554 0.245 0.000 2.708 20 T HA -0.196 4.459 4.350 0.509 0.000 0.266 20 T C 1.570 176.321 174.700 0.086 0.000 1.037 20 T CA 1.714 63.917 62.100 0.173 0.000 1.146 20 T CB -0.230 68.784 68.868 0.244 0.000 0.865 20 T HN 0.474 nan 8.240 nan 0.000 0.435 21 E N 0.882 121.150 120.200 0.115 0.000 2.110 21 E HA -0.202 4.453 4.350 0.509 0.000 0.193 21 E C 2.215 178.896 176.600 0.135 0.000 0.988 21 E CA 1.217 57.687 56.400 0.117 0.000 0.804 21 E CB -0.054 29.712 29.700 0.110 0.000 0.745 21 E HN 0.611 nan 8.360 nan 0.000 0.458 22 E N -0.223 120.063 120.200 0.144 0.000 2.051 22 E HA -0.177 4.479 4.350 0.509 0.000 0.192 22 E C 2.095 178.839 176.600 0.240 0.000 0.991 22 E CA 1.433 57.937 56.400 0.174 0.000 0.799 22 E CB 0.126 29.928 29.700 0.170 0.000 0.748 22 E HN 0.178 nan 8.360 nan 0.000 0.449 23 V N 1.216 121.250 119.914 0.200 0.000 2.343 23 V HA -0.271 4.154 4.120 0.509 0.000 0.247 23 V C 2.421 178.650 176.094 0.224 0.000 1.051 23 V CA 1.557 63.989 62.300 0.221 0.000 1.036 23 V CB -0.421 31.374 31.823 -0.046 0.000 0.654 23 V HN 0.327 nan 8.190 nan 0.000 0.451 24 L N -0.539 120.733 121.223 0.081 0.000 2.056 24 L HA -0.148 4.498 4.340 0.509 0.000 0.207 24 L C 2.635 179.712 176.870 0.345 0.000 1.078 24 L CA 1.917 56.866 54.840 0.182 0.000 0.749 24 L CB -1.025 41.045 42.059 0.019 0.000 0.901 24 L HN 0.321 nan 8.230 nan 0.000 0.433 25 T N -1.249 113.473 114.554 0.280 0.000 2.746 25 T HA -0.252 4.404 4.350 0.509 0.000 0.267 25 T C 1.356 176.190 174.700 0.225 0.000 1.039 25 T CA 1.504 63.751 62.100 0.245 0.000 1.142 25 T CB -0.393 68.590 68.868 0.192 0.000 0.866 25 T HN 0.513 nan 8.240 nan 0.000 0.444 26 W N 1.760 123.108 121.300 0.079 0.000 2.338 26 W HA -0.082 4.886 4.660 0.513 0.000 0.304 26 W C 1.699 178.242 176.519 0.040 0.000 1.212 26 W CA 0.819 58.186 57.345 0.037 0.000 1.264 26 W CB -0.526 28.967 29.460 0.054 0.000 1.142 26 W HN 0.201 nan 8.180 nan 0.000 0.512 27 I N 0.492 121.059 120.570 -0.005 0.000 2.202 27 I HA -0.345 4.131 4.170 0.509 0.000 0.242 27 I C 2.658 178.626 176.117 -0.248 0.000 1.091 27 I CA 1.882 62.997 61.300 -0.309 0.000 1.368 27 I CB -1.168 36.528 38.000 -0.506 0.000 1.058 27 I HN -0.171 nan 8.210 nan 0.000 0.410 28 K N 0.860 121.254 120.400 -0.011 0.000 2.074 28 K HA -0.194 4.432 4.320 0.509 0.000 0.209 28 K C 1.772 178.368 176.600 -0.006 0.000 1.048 28 K CA 1.916 58.283 56.287 0.134 0.000 0.926 28 K CB -0.628 32.041 32.500 0.283 0.000 0.713 28 K HN 0.416 nan 8.250 nan 0.000 0.444 29 N N 0.112 118.764 118.700 -0.081 0.000 2.250 29 N HA -0.022 5.024 4.740 0.509 0.000 0.181 29 N C 1.830 177.177 175.510 -0.272 0.000 1.017 29 N CA 1.384 54.355 53.050 -0.131 0.000 0.866 29 N CB -0.183 38.245 38.487 -0.098 0.000 0.985 29 N HN 0.476 nan 8.380 nan 0.000 0.429 30 K N -0.430 119.667 120.400 -0.505 0.000 2.137 30 K HA -0.005 4.621 4.320 0.509 0.000 0.202 30 K C -0.253 175.812 176.600 -0.891 0.000 1.052 30 K CA 0.755 56.550 56.287 -0.820 0.000 0.961 30 K CB 0.200 31.885 32.500 -1.359 0.000 0.741 30 K HN 0.082 nan 8.250 nan 0.000 0.452 31 Y N 0.239 120.365 120.300 -0.289 0.000 2.747 31 Y HA 0.296 5.149 4.550 0.505 0.000 0.362 31 Y C -2.199 173.635 175.900 -0.110 0.000 1.026 31 Y CA -2.496 55.485 58.100 -0.198 0.000 1.135 31 Y CB 1.301 39.612 38.460 -0.248 0.000 1.175 31 Y HN 0.133 nan 8.280 nan 0.000 0.643 32 P HA -0.089 nan 4.420 nan 0.000 0.226 32 P C 1.388 178.732 177.300 0.073 0.000 1.153 32 P CA 1.615 64.733 63.100 0.030 0.000 0.777 32 P CB 0.303 31.999 31.700 -0.008 0.000 0.794 33 N N -0.332 118.416 118.700 0.080 0.000 2.446 33 N HA 0.012 5.058 4.740 0.509 0.000 0.179 33 N C 0.856 176.440 175.510 0.122 0.000 1.054 33 N CA 0.211 53.314 53.050 0.088 0.000 0.905 33 N CB -0.778 37.751 38.487 0.070 0.000 0.973 33 N HN 0.090 nan 8.380 nan 0.000 0.448 34 L N 1.083 122.396 121.223 0.151 0.000 2.456 34 L HA 0.194 4.840 4.340 0.509 0.000 0.272 34 L C 0.118 177.160 176.870 0.286 0.000 1.189 34 L CA -0.327 54.635 54.840 0.204 0.000 0.846 34 L CB 0.589 42.778 42.059 0.218 0.000 1.111 34 L HN 0.486 nan 8.230 nan 0.000 0.475 35 H N 1.117 120.268 119.070 0.134 0.000 2.473 35 H HA 0.242 4.764 4.556 -0.058 0.000 0.327 35 H C -0.326 175.009 175.328 0.012 0.000 1.105 35 H CA -0.699 55.385 56.048 0.059 0.000 1.280 35 H CB 1.161 30.928 29.762 0.008 0.000 1.450 35 H HN 0.608 nan 8.280 nan 0.000 0.492 36 T N 2.549 116.771 114.554 -0.554 0.000 2.780 36 T HA 0.446 5.102 4.350 0.509 0.000 0.294 36 T C -0.169 174.142 174.700 -0.648 0.000 0.949 36 T CA -0.865 60.834 62.100 -0.669 0.000 1.074 36 T CB 0.788 69.123 68.868 -0.889 0.000 0.910 36 T HN 0.656 nan 8.240 nan 0.000 0.501 37 E N 2.111 122.120 120.200 -0.318 0.000 2.331 37 E HA 0.420 5.076 4.350 0.509 0.000 0.275 37 E C -0.853 175.760 176.600 0.022 0.000 0.895 37 E CA -0.974 55.337 56.400 -0.148 0.000 0.753 37 E CB 2.059 31.746 29.700 -0.022 0.000 1.216 37 E HN 0.490 nan 8.360 nan 0.000 0.434 38 I N 2.732 123.294 120.570 -0.013 0.000 2.321 38 I HA 0.333 4.809 4.170 0.509 0.000 0.291 38 I C -0.372 175.711 176.117 -0.056 0.000 0.998 38 I CA -0.338 60.982 61.300 0.034 0.000 1.227 38 I CB 0.895 38.924 38.000 0.050 0.000 1.368 38 I HN 0.395 nan 8.210 nan 0.000 0.466 39 K N 6.218 126.595 120.400 -0.039 0.000 2.501 39 K HA 0.302 4.927 4.320 0.509 0.000 0.252 39 K C -0.919 175.684 176.600 0.005 0.000 0.934 39 K CA -0.577 55.537 56.287 -0.289 0.000 0.797 39 K CB 2.289 34.459 32.500 -0.549 0.000 1.270 39 K HN 0.415 nan 8.250 nan 0.000 0.431 40 W N 3.044 124.382 121.300 0.062 0.000 5.950 40 W HA -0.315 4.662 4.660 0.529 0.000 0.383 40 W C 0.356 176.939 176.519 0.107 0.000 1.418 40 W CA 0.886 58.282 57.345 0.084 0.000 0.994 40 W CB -1.932 27.592 29.460 0.106 0.000 2.552 40 W HN 1.075 nan 8.180 nan 0.000 1.551 41 N N 0.081 118.919 118.700 0.230 0.000 2.708 41 N HA -0.243 4.802 4.740 0.509 0.000 0.249 41 N C -0.097 175.559 175.510 0.243 0.000 1.097 41 N CA 1.691 54.888 53.050 0.245 0.000 0.710 41 N CB -0.495 38.151 38.487 0.265 0.000 1.032 41 N HN 0.602 nan 8.380 nan 0.000 0.551 42 Q N 0.182 120.085 119.800 0.170 0.000 2.340 42 Q HA 0.467 5.112 4.340 0.509 0.000 0.268 42 Q C -2.275 173.689 176.000 -0.061 0.000 1.031 42 Q CA -1.610 54.226 55.803 0.056 0.000 0.804 42 Q CB 2.321 31.214 28.738 0.258 0.000 1.286 42 Q HN 0.185 nan 8.270 nan 0.000 0.448 46 T N -1.536 113.076 114.554 0.097 0.000 2.916 46 T HA 0.784 5.440 4.350 0.509 0.000 0.292 46 T C -1.804 172.879 174.700 -0.029 0.000 1.064 46 T CA -0.682 61.400 62.100 -0.030 0.000 1.011 46 T CB 2.664 71.568 68.868 0.059 0.000 1.152 46 T HN 0.481 nan 8.240 nan 0.000 0.510 47 D N 0.057 120.339 120.400 -0.196 0.000 2.863 47 D HA 0.312 5.257 4.640 0.509 0.000 0.245 47 D C -0.036 175.932 176.300 -0.553 0.000 1.211 47 D CA -0.203 53.666 54.000 -0.218 0.000 0.888 47 D CB 0.546 41.238 40.800 -0.179 0.000 1.483 47 D HN 1.045 nan 8.370 nan 0.000 0.533 48 H N 2.139 121.202 119.070 -0.012 0.000 2.594 48 H HA -0.187 4.676 4.556 0.512 0.000 0.316 48 H C 1.001 176.324 175.328 -0.008 0.000 1.107 48 H CA 1.447 57.483 56.048 -0.020 0.000 1.133 48 H CB -1.867 27.882 29.762 -0.023 0.000 1.459 48 H HN 0.871 nan 8.280 nan 0.000 0.411 49 G N -2.087 106.645 108.800 -0.113 0.000 2.176 49 G HA2 -0.303 3.963 3.960 0.509 0.000 0.253 49 G HA3 -0.303 3.963 3.960 0.509 0.000 0.253 49 G C 0.442 175.317 174.900 -0.041 0.000 0.979 49 G CA 0.446 45.534 45.100 -0.021 0.000 0.641 49 G HN 1.023 nan 8.290 nan 0.000 0.530 50 T N -0.075 114.300 114.554 -0.299 0.000 2.895 50 T HA 0.575 5.230 4.350 0.509 0.000 0.283 50 T C -0.112 174.283 174.700 -0.509 0.000 1.014 50 T CA -0.524 61.356 62.100 -0.367 0.000 1.037 50 T CB 0.751 69.432 68.868 -0.311 0.000 1.006 50 T HN 0.667 nan 8.240 nan 0.000 0.468 51 F N 5.523 124.835 119.950 -1.064 0.000 2.578 51 F HA 0.239 5.069 4.527 0.506 0.000 0.376 51 F C 0.659 176.219 175.800 -0.400 0.000 1.085 51 F CA -0.164 57.268 58.000 -0.948 0.000 1.260 51 F CB 0.301 38.515 39.000 -1.310 0.000 1.095 51 F HN 0.445 nan 8.300 nan 0.000 0.573 52 I N 6.016 126.069 120.570 -0.862 0.000 3.366 52 I HA 0.329 4.805 4.170 0.509 0.000 0.267 52 I C 0.127 175.761 176.117 -0.805 0.000 1.149 52 I CA 0.405 61.346 61.300 -0.599 0.000 1.436 52 I CB -0.060 37.733 38.000 -0.346 0.000 1.379 52 I HN 0.541 nan 8.210 nan 0.000 0.460 53 I N -0.518 119.431 120.570 -1.036 0.000 2.828 53 I HA 0.546 5.022 4.170 0.509 0.000 0.295 53 I C -1.233 174.580 176.117 -0.508 0.000 1.459 53 I CA -0.406 60.475 61.300 -0.697 0.000 1.015 53 I CB 2.351 40.168 38.000 -0.304 0.000 1.345 53 I HN 0.103 nan 8.210 nan 0.000 0.449 54 G N 4.637 113.271 108.800 -0.277 0.000 2.660 54 G HA2 0.768 5.033 3.960 0.509 0.000 0.294 54 G HA3 0.768 5.033 3.960 0.509 0.000 0.294 54 G C -2.021 172.614 174.900 -0.440 0.000 1.369 54 G CA -0.440 44.656 45.100 -0.007 0.000 0.912 54 G HN 0.364 nan 8.290 nan 0.000 0.479 55 F N 0.253 120.284 119.950 0.135 0.000 2.588 55 F HA 0.773 5.601 4.527 0.502 0.000 0.314 55 F C 0.432 176.289 175.800 0.095 0.000 1.069 55 F CA -0.719 57.332 58.000 0.085 0.000 0.931 55 F CB 2.980 41.998 39.000 0.030 0.000 1.260 55 F HN 0.641 nan 8.300 nan 0.000 0.465 56 S N 0.124 116.025 115.700 0.335 0.000 2.550 56 S HA 0.815 5.591 4.470 0.509 0.000 0.270 56 S C -1.779 173.036 174.600 0.358 0.000 1.145 56 S CA -0.852 57.552 58.200 0.340 0.000 0.852 56 S CB 1.548 64.906 63.200 0.262 0.000 1.119 56 S HN 0.409 nan 8.310 nan 0.000 0.465 57 V N 2.717 122.875 119.914 0.406 0.000 2.435 57 V HA 0.812 5.238 4.120 0.509 0.000 0.290 57 V C 0.421 176.679 176.094 0.273 0.000 1.030 57 V CA -0.115 62.432 62.300 0.411 0.000 0.881 57 V CB 1.319 33.404 31.823 0.436 0.000 0.983 57 V HN 1.175 nan 8.190 nan 0.000 0.445 58 S N 3.474 119.295 115.700 0.202 0.000 2.751 58 S HA 0.401 5.177 4.470 0.509 0.000 0.310 58 S C 0.887 175.615 174.600 0.213 0.000 1.128 58 S CA -0.508 57.725 58.200 0.055 0.000 0.931 58 S CB 2.081 65.115 63.200 -0.277 0.000 1.177 58 S HN 0.301 nan 8.310 nan 0.000 0.530 59 K N 0.673 121.152 120.400 0.131 0.000 2.103 59 K HA 0.073 4.698 4.320 0.509 0.000 0.207 59 K C 1.610 178.413 176.600 0.340 0.000 1.048 59 K CA 1.497 57.912 56.287 0.212 0.000 0.930 59 K CB -0.614 31.954 32.500 0.113 0.000 0.716 59 K HN 0.580 nan 8.250 nan 0.000 0.444 60 K N -0.355 120.129 120.400 0.141 0.000 2.354 60 K HA 0.099 4.725 4.320 0.509 0.000 0.194 60 K C 0.556 177.119 176.600 -0.061 0.000 1.038 60 K CA 0.300 56.676 56.287 0.148 0.000 1.052 60 K CB 0.360 32.913 32.500 0.089 0.000 0.861 60 K HN 0.731 nan 8.250 nan 0.000 0.535 61 H N -2.161 116.803 119.070 -0.176 0.000 3.014 61 H HA 0.257 5.118 4.556 0.508 0.000 0.337 61 H C -1.464 173.397 175.328 -0.779 0.000 1.320 61 H CA -1.047 54.542 56.048 -0.766 0.000 1.128 61 H CB 0.756 30.283 29.762 -0.391 0.000 1.862 61 H HN -0.150 nan 8.280 nan 0.000 0.536 62 L N 1.954 122.657 121.223 -0.867 0.000 2.265 62 L HA 0.612 5.257 4.340 0.509 0.000 0.288 62 L C -0.207 176.612 176.870 -0.085 0.000 1.058 62 L CA -0.139 54.467 54.840 -0.391 0.000 0.809 62 L CB 0.516 42.275 42.059 -0.501 0.000 1.179 62 L HN 0.781 nan 8.230 nan 0.000 0.429 63 A N 5.393 128.288 122.820 0.125 0.000 2.301 63 A HA 0.688 5.314 4.320 0.509 0.000 0.298 63 A C -0.846 176.753 177.584 0.024 0.000 1.185 63 A CA -0.497 51.567 52.037 0.045 0.000 0.830 63 A CB 0.718 19.793 19.000 0.125 0.000 1.112 63 A HN 0.550 nan 8.150 nan 0.000 0.508 64 V N 1.889 121.748 119.914 -0.091 0.000 2.409 64 V HA 0.647 5.072 4.120 0.509 0.000 0.291 64 V C 0.298 176.299 176.094 -0.155 0.000 1.020 64 V CA -0.283 61.895 62.300 -0.203 0.000 0.848 64 V CB 1.373 33.096 31.823 -0.168 0.000 0.990 64 V HN 1.133 nan 8.190 nan 0.000 0.430 65 A N 7.258 129.989 122.820 -0.148 0.000 2.293 65 A HA 0.830 5.455 4.320 0.509 0.000 0.312 65 A C -2.140 175.560 177.584 0.194 0.000 1.309 65 A CA -1.405 50.660 52.037 0.047 0.000 0.839 65 A CB 1.304 20.383 19.000 0.131 0.000 1.155 65 A HN 0.627 nan 8.150 nan 0.000 0.501 66 P HA 0.250 nan 4.420 nan 0.000 0.290 66 P C -0.316 177.167 177.300 0.306 0.000 1.447 66 P CA 0.066 63.306 63.100 0.233 0.000 1.127 66 P CB 0.087 31.844 31.700 0.096 0.000 1.555 67 E N -1.814 118.529 120.200 0.238 0.000 8.364 67 E HA -0.147 4.509 4.350 0.509 0.000 0.471 67 E C 0.488 177.137 176.600 0.082 0.000 1.001 67 E CA 0.244 56.719 56.400 0.125 0.000 1.790 67 E CB -0.836 28.984 29.700 0.200 0.000 0.993 67 E HN -0.133 nan 8.360 nan 0.000 0.262 68 K N 1.497 121.912 120.400 0.026 0.000 2.044 68 K HA -0.144 4.482 4.320 0.509 0.000 0.210 68 K C 1.726 178.365 176.600 0.064 0.000 1.049 68 K CA 1.998 58.301 56.287 0.027 0.000 0.927 68 K CB -0.404 32.092 32.500 -0.008 0.000 0.713 68 K HN 0.451 nan 8.250 nan 0.000 0.443 69 V N 0.866 120.836 119.914 0.094 0.000 2.490 69 V HA -0.194 4.232 4.120 0.509 0.000 0.250 69 V C 2.192 178.381 176.094 0.159 0.000 1.061 69 V CA 2.794 65.172 62.300 0.130 0.000 1.064 69 V CB -0.714 31.205 31.823 0.160 0.000 0.670 69 V HN 0.765 nan 8.190 nan 0.000 0.461 70 T N 0.516 115.179 114.554 0.182 0.000 2.896 70 T HA 0.021 4.676 4.350 0.509 0.000 0.263 70 T C 1.868 176.599 174.700 0.051 0.000 1.050 70 T CA 1.290 63.486 62.100 0.160 0.000 1.140 70 T CB -0.127 68.897 68.868 0.259 0.000 0.877 70 T HN 0.304 nan 8.240 nan 0.000 0.457 71 I N 2.077 122.673 120.570 0.044 0.000 2.151 71 I HA -0.192 4.284 4.170 0.509 0.000 0.243 71 I C 2.918 179.014 176.117 -0.036 0.000 1.080 71 I CA 1.433 62.727 61.300 -0.010 0.000 1.339 71 I CB -1.470 36.548 38.000 0.031 0.000 1.039 71 I HN 0.198 nan 8.210 nan 0.000 0.409 72 A N -0.082 122.745 122.820 0.011 0.000 1.902 72 A HA -0.279 4.347 4.320 0.509 0.000 0.217 72 A C 2.271 179.827 177.584 -0.046 0.000 1.181 72 A CA 2.002 54.040 52.037 0.002 0.000 0.623 72 A CB -1.053 17.968 19.000 0.035 0.000 0.818 72 A HN 0.536 nan 8.150 nan 0.000 0.443 73 H N 0.071 119.036 119.070 -0.174 0.000 2.353 73 H HA -0.063 4.799 4.556 0.510 0.000 0.300 73 H C 1.474 176.632 175.328 -0.283 0.000 1.090 73 H CA 2.202 58.060 56.048 -0.318 0.000 1.327 73 H CB 0.001 29.331 29.762 -0.720 0.000 1.383 73 H HN 0.365 nan 8.280 nan 0.000 0.508 74 V N -1.373 118.400 119.914 -0.235 0.000 3.177 74 V HA 0.198 4.623 4.120 0.509 0.000 0.342 74 V C 1.587 177.545 176.094 -0.226 0.000 1.379 74 V CA 0.543 62.695 62.300 -0.247 0.000 1.191 74 V CB 0.209 31.953 31.823 -0.133 0.000 1.167 74 V HN 0.413 nan 8.190 nan 0.000 0.471 75 E N 1.053 121.119 120.200 -0.224 0.000 2.058 75 E HA -0.261 4.395 4.350 0.509 0.000 0.194 75 E C 1.619 178.078 176.600 -0.234 0.000 0.997 75 E CA 2.033 58.277 56.400 -0.260 0.000 0.801 75 E CB 0.031 29.639 29.700 -0.153 0.000 0.746 75 E HN 0.673 nan 8.360 nan 0.000 0.450 76 D N 0.816 121.114 120.400 -0.169 0.000 2.133 76 D HA -0.178 4.767 4.640 0.509 0.000 0.195 76 D C 1.564 177.784 176.300 -0.134 0.000 0.997 76 D CA 1.203 55.124 54.000 -0.130 0.000 0.840 76 D CB -0.346 40.384 40.800 -0.116 0.000 0.947 76 D HN 0.271 nan 8.370 nan 0.000 0.452 77 D N 0.246 120.557 120.400 -0.148 0.000 2.144 77 D HA -0.063 4.882 4.640 0.509 0.000 0.200 77 D C 2.340 178.559 176.300 -0.135 0.000 0.978 77 D CA 0.266 54.193 54.000 -0.122 0.000 0.833 77 D CB -0.199 40.539 40.800 -0.102 0.000 0.961 77 D HN 0.296 nan 8.370 nan 0.000 0.470 78 I N 0.494 120.952 120.570 -0.187 0.000 2.208 78 I HA -0.235 4.241 4.170 0.509 0.000 0.245 78 I C 2.409 178.415 176.117 -0.185 0.000 1.097 78 I CA 0.650 61.821 61.300 -0.215 0.000 1.363 78 I CB -0.166 37.541 38.000 -0.488 0.000 1.051 78 I HN -0.107 nan 8.210 nan 0.000 0.413 79 V N 0.737 120.550 119.914 -0.169 0.000 2.307 79 V HA -0.269 4.157 4.120 0.509 0.000 0.245 79 V C 2.424 178.467 176.094 -0.086 0.000 1.045 79 V CA 1.756 64.016 62.300 -0.067 0.000 1.024 79 V CB -0.661 31.148 31.823 -0.024 0.000 0.651 79 V HN 0.360 nan 8.190 nan 0.000 0.449 80 K N 0.324 120.663 120.400 -0.103 0.000 2.074 80 K HA -0.221 4.405 4.320 0.509 0.000 0.209 80 K C 2.198 178.708 176.600 -0.151 0.000 1.048 80 K CA 1.741 57.965 56.287 -0.105 0.000 0.926 80 K CB -0.427 32.017 32.500 -0.094 0.000 0.713 80 K HN 0.500 nan 8.250 nan 0.000 0.444 81 A N -0.192 122.498 122.820 -0.217 0.000 2.014 81 A HA 0.065 4.691 4.320 0.509 0.000 0.218 81 A C 1.703 179.011 177.584 -0.460 0.000 1.163 81 A CA 1.414 53.215 52.037 -0.392 0.000 0.652 81 A CB -0.429 18.230 19.000 -0.568 0.000 0.808 81 A HN 0.475 nan 8.150 nan 0.000 0.449 82 G N -2.902 105.730 108.800 -0.280 0.000 2.176 82 G HA2 -0.275 3.991 3.960 0.509 0.000 0.253 82 G HA3 -0.275 3.991 3.960 0.509 0.000 0.253 82 G C -0.007 174.838 174.900 -0.092 0.000 0.979 82 G CA 0.238 45.238 45.100 -0.167 0.000 0.641 82 G HN 0.408 nan 8.290 nan 0.000 0.530 83 Y N 2.174 122.467 120.300 -0.013 0.000 2.610 83 Y HA 0.340 5.196 4.550 0.511 0.000 0.332 83 Y C 1.051 177.002 175.900 0.085 0.000 1.201 83 Y CA -0.770 57.326 58.100 -0.008 0.000 1.465 83 Y CB 0.309 38.739 38.460 -0.049 0.000 1.283 83 Y HN 0.107 nan 8.280 nan 0.000 0.563 84 D N 2.457 122.978 120.400 0.202 0.000 2.414 84 D HA 0.143 5.089 4.640 0.509 0.000 0.242 84 D C -0.552 175.849 176.300 0.169 0.000 1.129 84 D CA 0.628 54.695 54.000 0.112 0.000 0.885 84 D CB 0.347 41.142 40.800 -0.009 0.000 1.198 84 D HN 0.521 nan 8.370 nan 0.000 0.437 85 Y N -2.395 117.874 120.300 -0.052 0.000 2.609 85 Y HA 0.562 5.417 4.550 0.509 0.000 0.336 85 Y C -0.271 175.591 175.900 -0.062 0.000 1.129 85 Y CA -1.152 56.908 58.100 -0.067 0.000 1.040 85 Y CB 0.722 39.160 38.460 -0.038 0.000 1.310 85 Y HN 0.332 nan 8.280 nan 0.000 0.460 86 T N -2.562 112.006 114.554 0.025 0.000 2.804 86 T HA 0.385 5.041 4.350 0.509 0.000 0.272 86 T C 0.423 175.157 174.700 0.057 0.000 0.986 86 T CA -0.439 61.630 62.100 -0.052 0.000 0.999 86 T CB 1.463 70.297 68.868 -0.056 0.000 1.307 86 T HN 0.776 nan 8.240 nan 0.000 0.586 87 E N 0.070 120.274 120.200 0.006 0.000 2.265 87 E HA -0.125 4.530 4.350 0.509 0.000 0.196 87 E C 1.955 178.563 176.600 0.013 0.000 0.996 87 E CA 1.131 57.546 56.400 0.025 0.000 0.832 87 E CB 0.002 29.691 29.700 -0.018 0.000 0.756 87 E HN 0.587 nan 8.360 nan 0.000 0.491 88 Q N -0.501 119.290 119.800 -0.014 0.000 2.353 88 Q HA 0.163 4.808 4.340 0.509 0.000 0.240 88 Q C 0.018 176.007 176.000 -0.019 0.000 0.868 88 Q CA 0.078 55.854 55.803 -0.045 0.000 0.944 88 Q CB 0.702 29.377 28.738 -0.105 0.000 1.104 88 Q HN 0.073 nan 8.270 nan 0.000 0.531 89 L N -2.122 119.100 121.223 -0.002 0.000 2.568 89 L HA 0.619 5.265 4.340 0.509 0.000 0.257 89 L C -1.003 175.864 176.870 -0.006 0.000 1.024 89 L CA -1.506 53.323 54.840 -0.018 0.000 0.854 89 L CB 1.007 43.039 42.059 -0.044 0.000 1.460 89 L HN 0.009 nan 8.230 nan 0.000 0.409 90 I N -1.421 119.107 120.570 -0.069 0.000 2.562 90 I HA 0.757 5.233 4.170 0.509 0.000 0.301 90 I C -0.610 175.350 176.117 -0.261 0.000 1.003 90 I CA -0.800 60.435 61.300 -0.109 0.000 1.127 90 I CB 1.915 39.827 38.000 -0.147 0.000 1.304 90 I HN 0.629 nan 8.210 nan 0.000 0.446 91 R N 5.990 126.297 120.500 -0.322 0.000 2.246 91 R HA 0.595 5.240 4.340 0.509 0.000 0.332 91 R C -1.017 174.982 176.300 -0.501 0.000 0.974 91 R CA -0.512 55.280 56.100 -0.513 0.000 0.837 91 R CB 1.569 31.460 30.300 -0.682 0.000 1.145 91 R HN 0.647 nan 8.270 nan 0.000 0.467 92 I N 5.679 125.903 120.570 -0.577 0.000 2.307 92 I HA 0.246 4.721 4.170 0.509 0.000 0.287 92 I C -2.064 173.804 176.117 -0.415 0.000 1.054 92 I CA -2.394 58.530 61.300 -0.627 0.000 1.218 92 I CB 1.249 38.837 38.000 -0.687 0.000 1.398 92 I HN 0.226 nan 8.210 nan 0.000 0.475 93 P HA -0.020 nan 4.420 nan 0.000 0.269 93 P C 0.054 177.222 177.300 -0.219 0.000 1.209 93 P CA 0.004 62.993 63.100 -0.186 0.000 0.776 93 P CB 0.451 32.154 31.700 0.004 0.000 0.876 94 W N 1.023 122.294 121.300 -0.048 0.000 2.465 94 W HA -0.096 4.868 4.660 0.506 0.000 0.268 94 W C 1.468 177.984 176.519 -0.004 0.000 1.242 94 W CA 0.536 57.823 57.345 -0.097 0.000 1.248 94 W CB -0.672 28.608 29.460 -0.299 0.000 1.118 94 W HN 0.377 nan 8.180 nan 0.000 0.587 95 N N -0.088 118.737 118.700 0.207 0.000 2.320 95 N HA 0.256 5.301 4.740 0.509 0.000 0.237 95 N C 0.001 175.566 175.510 0.091 0.000 1.129 95 N CA 0.420 53.554 53.050 0.140 0.000 0.854 95 N CB -0.075 38.484 38.487 0.119 0.000 1.083 95 N HN -0.001 nan 8.380 nan 0.000 0.504 96 G N -0.232 108.621 108.800 0.088 0.000 2.727 96 G HA2 0.609 4.875 3.960 0.509 0.000 0.289 96 G HA3 0.609 4.875 3.960 0.509 0.000 0.289 96 G C -3.218 171.729 174.900 0.078 0.000 1.418 96 G CA -1.219 43.923 45.100 0.070 0.000 0.818 96 G HN 0.032 nan 8.290 nan 0.000 0.486 97 P HA 0.406 nan 4.420 nan 0.000 0.274 97 P C -0.362 176.980 177.300 0.069 0.000 1.237 97 P CA -0.513 62.623 63.100 0.060 0.000 0.793 97 P CB 1.208 32.930 31.700 0.037 0.000 0.977 98 V N 2.065 121.965 119.914 -0.025 0.000 2.432 98 V HA 0.080 4.506 4.120 0.509 0.000 0.271 98 V C 0.527 176.492 176.094 -0.216 0.000 1.046 98 V CA -0.023 62.149 62.300 -0.213 0.000 0.945 98 V CB 0.593 32.065 31.823 -0.584 0.000 0.992 98 V HN 0.521 nan 8.190 nan 0.000 0.471 99 D N 3.981 124.341 120.400 -0.067 0.000 2.453 99 D HA 0.134 5.079 4.640 0.509 0.000 0.223 99 D C 0.557 176.759 176.300 -0.165 0.000 1.183 99 D CA -0.048 53.929 54.000 -0.038 0.000 0.933 99 D CB 0.463 41.310 40.800 0.079 0.000 1.038 99 D HN 0.517 nan 8.370 nan 0.000 0.513 100 Y N 1.421 121.629 120.300 -0.154 0.000 2.293 100 Y HA -0.157 4.697 4.550 0.507 0.000 0.291 100 Y C 2.521 178.396 175.900 -0.040 0.000 1.137 100 Y CA 0.973 58.883 58.100 -0.317 0.000 1.202 100 Y CB -0.198 37.888 38.460 -0.624 0.000 0.990 100 Y HN 0.316 nan 8.280 nan 0.000 0.537 101 T N 0.471 115.109 114.554 0.141 0.000 2.684 101 T HA -0.218 4.438 4.350 0.509 0.000 0.267 101 T C 1.936 176.719 174.700 0.138 0.000 1.036 101 T CA 1.533 63.722 62.100 0.148 0.000 1.148 101 T CB -0.624 68.298 68.868 0.091 0.000 0.863 101 T HN 0.183 nan 8.240 nan 0.000 0.436 102 L N 0.905 122.182 121.223 0.091 0.000 2.046 102 L HA 0.060 4.706 4.340 0.509 0.000 0.208 102 L C 2.142 179.078 176.870 0.111 0.000 1.077 102 L CA 1.494 56.381 54.840 0.078 0.000 0.747 102 L CB -0.745 41.355 42.059 0.068 0.000 0.896 102 L HN 0.262 nan 8.230 nan 0.000 0.432 103 L N -0.812 120.492 121.223 0.135 0.000 2.017 103 L HA -0.233 4.412 4.340 0.509 0.000 0.208 103 L C 2.518 179.589 176.870 0.334 0.000 1.073 103 L CA 1.692 56.667 54.840 0.227 0.000 0.745 103 L CB -0.762 41.460 42.059 0.272 0.000 0.894 103 L HN 0.341 nan 8.230 nan 0.000 0.432 104 E N -0.271 120.214 120.200 0.474 0.000 2.070 104 E HA -0.190 4.465 4.350 0.509 0.000 0.197 104 E C 1.399 178.145 176.600 0.244 0.000 1.004 104 E CA 1.170 57.834 56.400 0.441 0.000 0.805 104 E CB -0.076 29.897 29.700 0.455 0.000 0.744 104 E HN 0.109 nan 8.360 nan 0.000 0.451 108 E N 1.308 121.461 120.200 -0.079 0.000 2.106 108 E HA -0.167 4.488 4.350 0.509 0.000 0.192 108 E C 1.815 178.445 176.600 0.050 0.000 0.984 108 E CA 1.706 58.107 56.400 0.001 0.000 0.806 108 E CB 0.043 29.813 29.700 0.116 0.000 0.750 108 E HN 0.421 nan 8.360 nan 0.000 0.458 109 F N 2.589 122.513 119.950 -0.043 0.000 2.102 109 F HA -0.198 4.635 4.527 0.511 0.000 0.298 109 F C 1.808 177.549 175.800 -0.098 0.000 1.105 109 F CA 1.458 59.409 58.000 -0.082 0.000 1.239 109 F CB -0.188 38.746 39.000 -0.110 0.000 0.991 109 F HN -0.089 nan 8.300 nan 0.000 0.474 110 N N 0.940 119.571 118.700 -0.116 0.000 2.120 110 N HA -0.173 4.873 4.740 0.509 0.000 0.188 110 N C 2.070 177.452 175.510 -0.213 0.000 1.024 110 N CA 1.818 54.741 53.050 -0.213 0.000 0.852 110 N CB -0.572 37.856 38.487 -0.099 0.000 1.003 110 N HN 0.380 nan 8.380 nan 0.000 0.424 111 I N 0.173 120.641 120.570 -0.170 0.000 2.163 111 I HA -0.268 4.208 4.170 0.509 0.000 0.243 111 I C 2.138 178.199 176.117 -0.094 0.000 1.085 111 I CA 0.917 62.148 61.300 -0.115 0.000 1.347 111 I CB -0.151 37.787 38.000 -0.103 0.000 1.044 111 I HN 0.102 nan 8.210 nan 0.000 0.408 112 L N 0.666 121.804 121.223 -0.143 0.000 2.049 112 L HA -0.162 4.483 4.340 0.509 0.000 0.203 112 L C 2.046 178.784 176.870 -0.220 0.000 1.074 112 L CA 1.947 56.702 54.840 -0.142 0.000 0.749 112 L CB -0.592 41.399 42.059 -0.113 0.000 0.907 112 L HN 0.116 nan 8.230 nan 0.000 0.439 113 D N -0.331 119.810 120.400 -0.432 0.000 2.182 113 D HA -0.198 4.747 4.640 0.509 0.000 0.201 113 D C 1.382 177.525 176.300 -0.262 0.000 0.986 113 D CA 1.378 55.081 54.000 -0.495 0.000 0.847 113 D CB 0.109 40.271 40.800 -1.064 0.000 0.942 113 D HN 0.339 nan 8.370 nan 0.000 0.467 114 K N -0.511 119.777 120.400 -0.187 0.000 2.440 114 K HA 0.367 4.993 4.320 0.509 0.000 0.206 114 K C 1.451 178.098 176.600 0.078 0.000 1.025 114 K CA 0.162 56.418 56.287 -0.051 0.000 1.135 114 K CB 0.950 33.421 32.500 -0.048 0.000 0.856 114 K HN 0.021 nan 8.250 nan 0.000 0.502 115 A N 1.593 124.416 122.820 0.005 0.000 1.927 115 A HA -0.228 4.398 4.320 0.509 0.000 0.220 115 A C 1.638 179.100 177.584 -0.204 0.000 1.185 115 A CA 2.070 54.085 52.037 -0.036 0.000 0.639 115 A CB -0.172 18.778 19.000 -0.085 0.000 0.820 115 A HN 0.236 nan 8.150 nan 0.000 0.451 116 D N -2.118 118.223 120.400 -0.099 0.000 2.402 116 D HA 0.116 5.062 4.640 0.509 0.000 0.216 116 D C -0.293 176.006 176.300 -0.001 0.000 1.128 116 D CA -0.394 53.547 54.000 -0.099 0.000 0.833 116 D CB -0.256 40.503 40.800 -0.069 0.000 0.971 116 D HN 0.282 nan 8.370 nan 0.000 0.503 117 C N 1.484 120.843 119.300 0.098 0.000 2.624 117 C HA 0.265 5.031 4.460 0.509 0.000 0.397 117 C C 1.975 177.057 174.990 0.154 0.000 1.331 117 C CA 0.155 59.242 59.018 0.114 0.000 1.716 117 C CB -0.888 26.907 27.740 0.092 0.000 2.452 117 C HN 0.410 nan 8.230 nan 0.000 0.586 118 S N 3.035 118.794 115.700 0.098 0.000 2.548 118 S HA 0.096 4.871 4.470 0.509 0.000 0.215 118 S C 0.569 175.227 174.600 0.096 0.000 0.976 118 S CA 0.266 58.523 58.200 0.096 0.000 0.908 118 S CB -0.353 62.884 63.200 0.062 0.000 0.781 118 S HN 0.935 nan 8.310 nan 0.000 0.519 119 T N -1.771 112.842 114.554 0.099 0.000 2.952 119 T HA 0.600 5.256 4.350 0.509 0.000 0.286 119 T C 0.398 175.170 174.700 0.120 0.000 1.024 119 T CA -0.854 61.320 62.100 0.123 0.000 1.029 119 T CB 0.923 69.874 68.868 0.138 0.000 1.094 119 T HN 0.016 nan 8.240 nan 0.000 0.515 120 F N 0.384 120.311 119.950 -0.038 0.000 2.060 120 F HA 0.271 5.093 4.527 0.492 0.000 0.295 120 F C 0.390 176.090 175.800 -0.166 0.000 1.120 120 F CA 0.288 58.180 58.000 -0.180 0.000 1.205 120 F CB -0.067 38.726 39.000 -0.345 0.000 0.986 120 F HN 0.584 nan 8.300 nan 0.000 0.470 121 W N 1.596 123.004 121.300 0.180 0.000 2.375 121 W HA 0.451 5.429 4.660 0.529 0.000 0.336 121 W C 0.279 176.811 176.519 0.022 0.000 1.160 121 W CA -1.121 56.237 57.345 0.023 0.000 1.266 121 W CB 0.342 29.824 29.460 0.037 0.000 1.195 121 W HN -0.341 nan 8.180 nan 0.000 0.599 122 R N 2.520 123.179 120.500 0.265 0.000 2.640 122 R HA 0.044 4.690 4.340 0.509 0.000 0.270 122 R C 0.375 176.766 176.300 0.152 0.000 1.024 122 R CA -0.039 56.156 56.100 0.158 0.000 1.085 122 R CB 0.286 30.657 30.300 0.117 0.000 0.963 122 R HN 0.225 nan 8.270 nan 0.000 0.426 123 K N 0.000 120.465 120.400 0.108 0.000 2.780 123 K HA 0.000 4.626 4.320 0.509 0.000 0.191 123 K CA 0.000 56.340 56.287 0.088 0.000 0.838 123 K CB 0.000 32.551 32.500 0.085 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543