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 2i6h_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNDTAALAAD IVDFWKKAGP DKWFDKDAAF DNHFHDRFRD AHFAAARREL DATA SEQUENCE DGWLEGAESS LALXLLLDQF PRNCFRGTAH XYATDPLARF FADEAIRRGH DATA SEQUENCE DQAVSEDLRV FFYLPFSHAE DIAAQQRACD LNQPLGGLYL HHAEEHRDIV DATA SEQUENCE ERFGRFPHRN GILLRETTPE ERQYLEEG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.766 176.600 0.277 0.000 0.988 2 K CA 0.000 56.381 56.287 0.156 0.000 0.838 2 K CB 0.000 32.535 32.500 0.058 0.000 1.064 3 N N 2.747 121.600 118.700 0.255 0.000 2.476 3 N HA 0.019 4.766 4.740 0.011 0.000 0.275 3 N C 0.122 175.709 175.510 0.128 0.000 1.190 3 N CA 0.302 53.466 53.050 0.190 0.000 0.977 3 N CB 0.980 39.514 38.487 0.079 0.000 1.200 3 N HN 0.225 nan 8.380 nan 0.000 0.515 4 D N -0.729 119.693 120.400 0.038 0.000 2.311 4 D HA -0.161 4.486 4.640 0.011 0.000 0.212 4 D C 1.022 177.161 176.300 -0.269 0.000 0.972 4 D CA 1.248 55.139 54.000 -0.182 0.000 0.887 4 D CB -0.511 40.228 40.800 -0.101 0.000 0.915 4 D HN 0.612 nan 8.370 nan 0.000 0.497 5 T N -2.486 111.979 114.554 -0.147 0.000 3.148 5 T HA 0.402 4.759 4.350 0.011 0.000 0.253 5 T C 1.040 175.652 174.700 -0.147 0.000 1.134 5 T CA -0.027 61.993 62.100 -0.133 0.000 1.051 5 T CB -0.249 68.580 68.868 -0.064 0.000 0.959 5 T HN 0.348 nan 8.240 nan 0.000 0.525 6 A N 0.937 123.639 122.820 -0.197 0.000 2.546 6 A HA 0.628 4.955 4.320 0.011 0.000 0.243 6 A C 1.900 179.379 177.584 -0.175 0.000 1.063 6 A CA 0.176 52.135 52.037 -0.131 0.000 0.757 6 A CB -0.282 18.695 19.000 -0.039 0.000 0.991 6 A HN 0.599 nan 8.150 nan 0.000 0.503 7 A N 2.411 125.189 122.820 -0.070 0.000 1.940 7 A HA -0.114 4.213 4.320 0.011 0.000 0.219 7 A C 1.961 179.510 177.584 -0.059 0.000 1.176 7 A CA 1.884 53.890 52.037 -0.052 0.000 0.631 7 A CB -0.585 18.416 19.000 0.003 0.000 0.814 7 A HN 1.313 nan 8.150 nan 0.000 0.446 8 L N -0.238 120.979 121.223 -0.010 0.000 2.042 8 L HA -0.126 4.221 4.340 0.011 0.000 0.210 8 L C 2.694 179.460 176.870 -0.173 0.000 1.076 8 L CA 2.277 57.145 54.840 0.048 0.000 0.749 8 L CB -0.782 41.419 42.059 0.237 0.000 0.893 8 L HN 0.358 nan 8.230 nan 0.000 0.432 9 A N -0.624 121.849 122.820 -0.578 0.000 1.902 9 A HA -0.115 4.211 4.320 0.011 0.000 0.217 9 A C 2.448 179.737 177.584 -0.491 0.000 1.181 9 A CA 1.894 53.334 52.037 -0.995 0.000 0.623 9 A CB -1.188 16.749 19.000 -1.771 0.000 0.818 9 A HN 0.578 nan 8.150 nan 0.000 0.443 10 A N -0.002 122.612 122.820 -0.342 0.000 1.902 10 A HA -0.166 4.161 4.320 0.011 0.000 0.217 10 A C 1.747 179.283 177.584 -0.079 0.000 1.181 10 A CA 1.853 53.780 52.037 -0.183 0.000 0.623 10 A CB -0.602 18.320 19.000 -0.129 0.000 0.818 10 A HN 0.456 nan 8.150 nan 0.000 0.443 11 D N 0.163 120.541 120.400 -0.037 0.000 2.123 11 D HA -0.151 4.496 4.640 0.011 0.000 0.196 11 D C 1.800 178.168 176.300 0.113 0.000 0.992 11 D CA 1.289 55.358 54.000 0.114 0.000 0.833 11 D CB -0.368 40.571 40.800 0.232 0.000 0.954 11 D HN 0.538 nan 8.370 nan 0.000 0.455 12 I N 0.272 120.700 120.570 -0.237 0.000 2.179 12 I HA -0.227 3.950 4.170 0.011 0.000 0.242 12 I C 2.424 178.517 176.117 -0.041 0.000 1.088 12 I CA 0.616 61.616 61.300 -0.501 0.000 1.357 12 I CB -0.126 37.456 38.000 -0.696 0.000 1.051 12 I HN -0.107 nan 8.210 nan 0.000 0.409 13 V N 0.625 120.492 119.914 -0.079 0.000 2.295 13 V HA -0.294 3.833 4.120 0.011 0.000 0.246 13 V C 2.086 178.259 176.094 0.130 0.000 1.049 13 V CA 1.974 64.271 62.300 -0.005 0.000 1.024 13 V CB -0.680 31.095 31.823 -0.080 0.000 0.648 13 V HN 0.386 nan 8.190 nan 0.000 0.447 14 D N -0.317 120.157 120.400 0.124 0.000 2.104 14 D HA -0.215 4.432 4.640 0.011 0.000 0.194 14 D C 1.879 178.318 176.300 0.231 0.000 0.994 14 D CA 1.569 55.663 54.000 0.156 0.000 0.830 14 D CB -0.400 40.484 40.800 0.141 0.000 0.959 14 D HN 0.470 nan 8.370 nan 0.000 0.452 15 F N 0.181 120.239 119.950 0.179 0.000 2.095 15 F HA -0.204 4.329 4.527 0.011 0.000 0.298 15 F C 2.356 178.288 175.800 0.220 0.000 1.104 15 F CA 1.609 59.742 58.000 0.220 0.000 1.232 15 F CB -0.303 38.934 39.000 0.395 0.000 0.987 15 F HN 0.075 nan 8.300 nan 0.000 0.475 16 W N 1.782 123.129 121.300 0.079 0.000 2.355 16 W HA -0.228 4.438 4.660 0.010 0.000 0.309 16 W C 2.253 178.854 176.519 0.138 0.000 1.206 16 W CA 1.999 59.325 57.345 -0.032 0.000 1.284 16 W CB -0.320 29.027 29.460 -0.188 0.000 1.145 16 W HN 0.073 nan 8.180 nan 0.000 0.502 17 K N 0.209 120.756 120.400 0.246 0.000 2.057 17 K HA -0.233 4.094 4.320 0.011 0.000 0.207 17 K C 2.072 178.674 176.600 0.003 0.000 1.049 17 K CA 1.586 57.996 56.287 0.205 0.000 0.931 17 K CB -0.426 32.173 32.500 0.166 0.000 0.714 17 K HN 0.026 nan 8.250 nan 0.000 0.440 18 K N 0.820 121.190 120.400 -0.050 0.000 2.057 18 K HA -0.126 4.201 4.320 0.011 0.000 0.207 18 K C 2.124 178.564 176.600 -0.267 0.000 1.049 18 K CA 1.195 57.408 56.287 -0.122 0.000 0.931 18 K CB -0.076 32.384 32.500 -0.066 0.000 0.714 18 K HN 0.129 nan 8.250 nan 0.000 0.440 19 A N 0.781 123.350 122.820 -0.418 0.000 1.877 19 A HA 0.086 4.413 4.320 0.011 0.000 0.216 19 A C 1.122 178.227 177.584 -0.797 0.000 1.186 19 A CA 1.594 53.263 52.037 -0.614 0.000 0.620 19 A CB -1.195 17.311 19.000 -0.823 0.000 0.822 19 A HN 0.603 nan 8.150 nan 0.000 0.443 20 G N -1.926 106.290 108.800 -0.974 0.000 2.860 20 G HA2 -0.156 3.811 3.960 0.011 0.000 0.553 20 G HA3 -0.156 3.811 3.960 0.011 0.000 0.553 20 G C -1.199 172.286 174.900 -2.359 0.000 1.439 20 G CA -0.116 44.089 45.100 -1.491 0.000 0.879 20 G HN 0.291 nan 8.290 nan 0.000 0.545 21 P HA -0.061 nan 4.420 nan 0.000 0.222 21 P C 1.125 178.012 177.300 -0.689 0.000 1.147 21 P CA 1.743 64.089 63.100 -1.257 0.000 0.790 21 P CB -0.015 31.495 31.700 -0.317 0.000 0.780 22 D N 0.307 120.329 120.400 -0.630 0.000 2.158 22 D HA -0.197 4.449 4.640 0.011 0.000 0.197 22 D C 1.719 177.716 176.300 -0.504 0.000 0.995 22 D CA 1.563 55.306 54.000 -0.429 0.000 0.846 22 D CB -0.025 40.542 40.800 -0.389 0.000 0.941 22 D HN -0.026 nan 8.370 nan 0.000 0.456 23 K N -0.718 119.182 120.400 -0.834 0.000 2.276 23 K HA 0.018 4.345 4.320 0.011 0.000 0.198 23 K C 2.099 178.178 176.600 -0.869 0.000 1.052 23 K CA 0.190 55.861 56.287 -1.027 0.000 0.984 23 K CB -0.490 30.945 32.500 -1.774 0.000 0.836 23 K HN 0.331 nan 8.250 nan 0.000 0.490 24 W N 0.500 121.184 121.300 -1.026 0.000 2.363 24 W HA -0.054 4.612 4.660 0.010 0.000 0.296 24 W C 1.114 177.333 176.519 -0.501 0.000 1.212 24 W CA 0.562 57.355 57.345 -0.920 0.000 1.260 24 W CB -0.809 27.892 29.460 -1.264 0.000 1.131 24 W HN -0.061 nan 8.180 nan 0.000 0.530 25 F N -0.222 119.809 119.950 0.136 0.000 2.683 25 F HA 0.240 4.774 4.527 0.013 0.000 0.306 25 F C -0.462 175.366 175.800 0.047 0.000 1.102 25 F CA -0.651 57.431 58.000 0.137 0.000 1.244 25 F CB -0.129 38.953 39.000 0.137 0.000 1.029 25 F HN -0.363 nan 8.300 nan 0.000 0.545 26 D N 0.858 121.324 120.400 0.110 0.000 2.763 26 D HA 0.064 4.711 4.640 0.011 0.000 0.235 26 D C -0.500 175.826 176.300 0.042 0.000 1.334 26 D CA -0.524 53.513 54.000 0.063 0.000 0.950 26 D CB 2.078 42.883 40.800 0.008 0.000 1.433 26 D HN -0.019 nan 8.370 nan 0.000 0.580 27 K N 1.749 122.196 120.400 0.078 0.000 2.511 27 K HA -0.002 4.325 4.320 0.011 0.000 0.280 27 K C -0.842 175.805 176.600 0.079 0.000 1.008 27 K CA 0.643 56.987 56.287 0.094 0.000 1.050 27 K CB 0.437 32.987 32.500 0.084 0.000 0.889 27 K HN 0.380 nan 8.250 nan 0.000 0.484 28 D N 3.042 123.515 120.400 0.123 0.000 2.738 28 D HA 0.234 4.881 4.640 0.011 0.000 0.218 28 D C 0.076 176.473 176.300 0.161 0.000 1.345 28 D CA -0.229 53.843 54.000 0.119 0.000 0.943 28 D CB 1.455 42.318 40.800 0.104 0.000 1.514 28 D HN 0.422 nan 8.370 nan 0.000 0.585 29 A N 3.237 126.119 122.820 0.104 0.000 1.972 29 A HA 0.159 4.486 4.320 0.011 0.000 0.219 29 A C 2.080 179.722 177.584 0.097 0.000 1.169 29 A CA 1.831 53.917 52.037 0.083 0.000 0.635 29 A CB -0.480 18.546 19.000 0.045 0.000 0.810 29 A HN 0.664 nan 8.150 nan 0.000 0.446 30 A N -1.030 121.860 122.820 0.116 0.000 1.898 30 A HA -0.025 4.302 4.320 0.011 0.000 0.216 30 A C 2.002 179.717 177.584 0.219 0.000 1.181 30 A CA 1.551 53.663 52.037 0.126 0.000 0.620 30 A CB -0.680 18.381 19.000 0.102 0.000 0.819 30 A HN 0.675 nan 8.150 nan 0.000 0.442 31 F N 1.458 121.480 119.950 0.120 0.000 2.134 31 F HA -0.151 4.382 4.527 0.011 0.000 0.299 31 F C 1.683 177.635 175.800 0.254 0.000 1.097 31 F CA 1.863 59.973 58.000 0.183 0.000 1.264 31 F CB -0.253 38.792 39.000 0.076 0.000 1.001 31 F HN 0.238 nan 8.300 nan 0.000 0.479 32 D N 0.064 120.517 120.400 0.087 0.000 2.104 32 D HA -0.231 4.416 4.640 0.011 0.000 0.194 32 D C 1.969 178.237 176.300 -0.054 0.000 0.994 32 D CA 1.582 55.559 54.000 -0.038 0.000 0.830 32 D CB -0.764 40.032 40.800 -0.008 0.000 0.959 32 D HN 0.320 nan 8.370 nan 0.000 0.452 33 N N -0.126 118.585 118.700 0.018 0.000 2.120 33 N HA -0.188 4.559 4.740 0.011 0.000 0.188 33 N C 1.733 177.325 175.510 0.137 0.000 1.024 33 N CA 1.364 54.439 53.050 0.042 0.000 0.852 33 N CB -0.196 38.316 38.487 0.041 0.000 1.003 33 N HN 0.387 nan 8.380 nan 0.000 0.424 34 H N -1.693 117.396 119.070 0.033 0.000 2.321 34 H HA -0.150 4.413 4.556 0.010 0.000 0.300 34 H C 1.682 177.043 175.328 0.055 0.000 1.087 34 H CA 1.213 57.307 56.048 0.076 0.000 1.319 34 H CB -0.181 29.683 29.762 0.169 0.000 1.379 34 H HN 0.232 nan 8.280 nan 0.000 0.501 35 F N 1.568 121.382 119.950 -0.227 0.000 2.126 35 F HA -0.234 4.298 4.527 0.009 0.000 0.299 35 F C 2.692 178.407 175.800 -0.141 0.000 1.096 35 F CA 1.858 59.639 58.000 -0.366 0.000 1.255 35 F CB -1.176 37.564 39.000 -0.433 0.000 0.997 35 F HN 0.347 nan 8.300 nan 0.000 0.479 36 H N 0.203 119.211 119.070 -0.104 0.000 2.321 36 H HA -0.129 4.435 4.556 0.013 0.000 0.300 36 H C 1.710 177.061 175.328 0.039 0.000 1.087 36 H CA 1.904 57.925 56.048 -0.046 0.000 1.319 36 H CB -0.270 29.397 29.762 -0.157 0.000 1.379 36 H HN 0.165 nan 8.280 nan 0.000 0.501 37 D N 0.421 120.899 120.400 0.130 0.000 2.116 37 D HA -0.164 4.483 4.640 0.011 0.000 0.193 37 D C 2.497 178.716 176.300 -0.136 0.000 0.998 37 D CA 0.909 54.937 54.000 0.046 0.000 0.836 37 D CB -0.063 40.788 40.800 0.084 0.000 0.951 37 D HN 0.292 nan 8.370 nan 0.000 0.449 38 R N -0.459 119.846 120.500 -0.324 0.000 2.057 38 R HA -0.013 4.334 4.340 0.011 0.000 0.229 38 R C 1.507 177.349 176.300 -0.765 0.000 1.136 38 R CA 0.814 56.414 56.100 -0.832 0.000 0.952 38 R CB -0.483 28.781 30.300 -1.727 0.000 0.848 38 R HN 0.286 nan 8.270 nan 0.000 0.430 39 F N -0.235 119.666 119.950 -0.081 0.000 2.724 39 F HA 0.349 4.880 4.527 0.006 0.000 0.310 39 F C 1.800 177.363 175.800 -0.395 0.000 1.107 39 F CA -0.819 57.082 58.000 -0.165 0.000 1.218 39 F CB -0.172 38.767 39.000 -0.102 0.000 1.042 39 F HN -0.144 nan 8.300 nan 0.000 0.540 40 R N 1.318 121.707 120.500 -0.184 0.000 2.096 40 R HA -0.178 4.169 4.340 0.011 0.000 0.240 40 R C 1.087 177.356 176.300 -0.051 0.000 1.139 40 R CA 2.308 58.260 56.100 -0.246 0.000 0.952 40 R CB -0.455 29.637 30.300 -0.345 0.000 0.854 40 R HN 0.160 nan 8.270 nan 0.000 0.436 41 D N 0.274 120.662 120.400 -0.019 0.000 2.117 41 D HA -0.112 4.535 4.640 0.011 0.000 0.197 41 D C 1.785 178.094 176.300 0.016 0.000 0.987 41 D CA 1.618 55.640 54.000 0.037 0.000 0.829 41 D CB -0.341 40.465 40.800 0.010 0.000 0.961 41 D HN 0.385 nan 8.370 nan 0.000 0.460 42 A N 0.621 123.429 122.820 -0.021 0.000 1.908 42 A HA -0.249 4.077 4.320 0.011 0.000 0.218 42 A C 2.094 179.535 177.584 -0.238 0.000 1.181 42 A CA 1.783 53.768 52.037 -0.085 0.000 0.627 42 A CB -0.947 18.056 19.000 0.006 0.000 0.818 42 A HN 0.410 nan 8.150 nan 0.000 0.445 43 H N -1.380 117.400 119.070 -0.484 0.000 2.290 43 H HA -0.188 4.374 4.556 0.011 0.000 0.298 43 H C 1.891 176.945 175.328 -0.458 0.000 1.087 43 H CA 2.323 57.972 56.048 -0.664 0.000 1.291 43 H CB -0.331 28.695 29.762 -1.227 0.000 1.369 43 H HN 0.486 nan 8.280 nan 0.000 0.492 44 F N 0.813 120.613 119.950 -0.250 0.000 2.171 44 F HA -0.101 4.431 4.527 0.009 0.000 0.300 44 F C 3.011 178.673 175.800 -0.230 0.000 1.090 44 F CA 1.046 58.927 58.000 -0.199 0.000 1.293 44 F CB -0.548 38.415 39.000 -0.061 0.000 1.013 44 F HN 0.269 nan 8.300 nan 0.000 0.486 45 A N 0.120 122.892 122.820 -0.080 0.000 1.877 45 A HA -0.119 4.208 4.320 0.011 0.000 0.216 45 A C 2.434 179.873 177.584 -0.241 0.000 1.186 45 A CA 1.855 53.805 52.037 -0.145 0.000 0.620 45 A CB -1.358 17.541 19.000 -0.167 0.000 0.822 45 A HN 0.308 nan 8.150 nan 0.000 0.443 46 A N -0.125 122.488 122.820 -0.345 0.000 1.883 46 A HA 0.106 4.433 4.320 0.011 0.000 0.217 46 A C 2.501 179.946 177.584 -0.233 0.000 1.186 46 A CA 2.310 54.151 52.037 -0.328 0.000 0.624 46 A CB -1.083 17.704 19.000 -0.353 0.000 0.822 46 A HN 1.163 nan 8.150 nan 0.000 0.444 47 A N -0.745 121.854 122.820 -0.368 0.000 2.019 47 A HA -0.103 4.223 4.320 0.011 0.000 0.219 47 A C 2.118 179.605 177.584 -0.161 0.000 1.164 47 A CA 1.271 53.120 52.037 -0.312 0.000 0.644 47 A CB -0.373 18.337 19.000 -0.483 0.000 0.805 47 A HN 0.516 nan 8.150 nan 0.000 0.449 48 R N -1.369 119.059 120.500 -0.120 0.000 2.310 48 R HA 0.068 4.415 4.340 0.011 0.000 0.202 48 R C -0.138 176.124 176.300 -0.062 0.000 0.933 48 R CA -0.077 55.984 56.100 -0.064 0.000 1.054 48 R CB 0.177 30.455 30.300 -0.036 0.000 0.985 48 R HN 0.277 nan 8.270 nan 0.000 0.489 49 R N 0.039 120.500 120.500 -0.064 0.000 3.532 49 R HA -0.176 4.171 4.340 0.011 0.000 0.284 49 R C -0.147 176.127 176.300 -0.043 0.000 1.140 49 R CA 0.776 56.870 56.100 -0.010 0.000 0.768 49 R CB -2.352 27.949 30.300 0.002 0.000 1.252 49 R HN 0.493 nan 8.270 nan 0.000 0.454 50 E N -0.032 120.103 120.200 -0.109 0.000 2.447 50 E HA 0.115 4.472 4.350 0.011 0.000 0.195 50 E C 1.102 177.567 176.600 -0.225 0.000 1.028 50 E CA 0.419 56.739 56.400 -0.132 0.000 0.876 50 E CB 0.268 29.891 29.700 -0.128 0.000 0.885 50 E HN 0.317 nan 8.360 nan 0.000 0.500 51 L N 0.721 121.733 121.223 -0.353 0.000 3.066 51 L HA 0.172 4.519 4.340 0.011 0.000 0.265 51 L C 0.392 176.962 176.870 -0.501 0.000 1.232 51 L CA -0.254 54.171 54.840 -0.693 0.000 1.031 51 L CB 0.398 41.654 42.059 -1.337 0.000 1.379 51 L HN -0.080 nan 8.230 nan 0.000 0.563 52 D N 1.248 121.524 120.400 -0.207 0.000 2.218 52 D HA -0.138 4.509 4.640 0.011 0.000 0.204 52 D C 2.198 178.435 176.300 -0.105 0.000 0.976 52 D CA 1.368 55.283 54.000 -0.142 0.000 0.853 52 D CB 0.046 40.893 40.800 0.077 0.000 0.939 52 D HN 0.356 nan 8.370 nan 0.000 0.481 53 G N -0.108 108.676 108.800 -0.028 0.000 2.479 53 G HA2 -0.240 3.727 3.960 0.011 0.000 0.220 53 G HA3 -0.240 3.727 3.960 0.011 0.000 0.220 53 G C 0.904 175.922 174.900 0.197 0.000 1.115 53 G CA 0.219 45.369 45.100 0.084 0.000 0.757 53 G HN 0.231 nan 8.290 nan 0.000 0.560 54 W N 0.609 121.821 121.300 -0.145 0.000 2.525 54 W HA 0.187 4.851 4.660 0.006 0.000 0.259 54 W C 2.228 178.649 176.519 -0.164 0.000 1.253 54 W CA -0.242 57.007 57.345 -0.161 0.000 1.262 54 W CB -0.748 28.596 29.460 -0.193 0.000 1.122 54 W HN 0.169 nan 8.180 nan 0.000 0.607 55 L N 0.088 121.326 121.223 0.025 0.000 2.353 55 L HA -0.192 4.155 4.340 0.011 0.000 0.220 55 L C 2.329 179.296 176.870 0.163 0.000 1.133 55 L CA 1.360 56.221 54.840 0.034 0.000 0.798 55 L CB -0.605 41.422 42.059 -0.055 0.000 0.922 55 L HN 0.051 nan 8.230 nan 0.000 0.445 56 E N 0.282 120.544 120.200 0.103 0.000 2.204 56 E HA -0.074 4.283 4.350 0.011 0.000 0.194 56 E C 1.004 177.644 176.600 0.066 0.000 0.989 56 E CA 0.607 57.070 56.400 0.107 0.000 0.824 56 E CB 0.188 29.923 29.700 0.058 0.000 0.756 56 E HN 0.385 nan 8.360 nan 0.000 0.477 57 G N -1.067 107.668 108.800 -0.108 0.000 2.420 57 G HA2 0.501 4.468 3.960 0.011 0.000 0.331 57 G HA3 0.501 4.468 3.960 0.011 0.000 0.331 57 G C 0.337 174.815 174.900 -0.702 0.000 1.168 57 G CA -0.018 44.905 45.100 -0.296 0.000 0.936 57 G HN 0.159 nan 8.290 nan 0.000 0.479 58 A N 0.883 123.269 122.820 -0.723 0.000 1.855 58 A HA 0.013 4.340 4.320 0.011 0.000 0.215 58 A C 1.908 179.384 177.584 -0.181 0.000 1.191 58 A CA 1.732 53.385 52.037 -0.640 0.000 0.613 58 A CB -0.413 18.456 19.000 -0.217 0.000 0.829 58 A HN 0.686 nan 8.150 nan 0.000 0.442 59 E N 0.344 120.453 120.200 -0.151 0.000 2.150 59 E HA -0.126 4.231 4.350 0.011 0.000 0.193 59 E C 2.331 178.815 176.600 -0.193 0.000 0.985 59 E CA 1.258 57.591 56.400 -0.112 0.000 0.814 59 E CB -0.186 29.446 29.700 -0.113 0.000 0.752 59 E HN 0.787 nan 8.360 nan 0.000 0.466 60 S N 0.487 116.022 115.700 -0.274 0.000 2.402 60 S HA -0.084 4.393 4.470 0.011 0.000 0.229 60 S C 2.164 176.708 174.600 -0.093 0.000 1.021 60 S CA 1.022 59.002 58.200 -0.366 0.000 0.974 60 S CB -0.048 62.820 63.200 -0.554 0.000 0.800 60 S HN -0.014 nan 8.310 nan 0.000 0.484 61 S N 1.924 117.598 115.700 -0.044 0.000 2.383 61 S HA 0.072 4.549 4.470 0.011 0.000 0.227 61 S C 1.711 176.337 174.600 0.044 0.000 1.026 61 S CA 0.968 59.235 58.200 0.112 0.000 0.981 61 S CB -0.617 62.764 63.200 0.302 0.000 0.818 61 S HN 0.445 nan 8.310 nan 0.000 0.472 62 L N 2.407 123.602 121.223 -0.046 0.000 2.013 62 L HA -0.120 4.227 4.340 0.011 0.000 0.212 62 L C 2.333 178.984 176.870 -0.366 0.000 1.073 62 L CA 2.087 56.649 54.840 -0.462 0.000 0.753 62 L CB -1.189 40.690 42.059 -0.299 0.000 0.890 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 A N -0.368 122.318 122.820 -0.224 0.000 1.917 63 A HA -0.118 4.209 4.320 0.011 0.000 0.219 63 A C 1.547 179.113 177.584 -0.031 0.000 1.182 63 A CA 1.355 53.296 52.037 -0.159 0.000 0.633 63 A CB -0.969 17.943 19.000 -0.147 0.000 0.819 63 A HN 0.451 nan 8.150 nan 0.000 0.448 67 L N 0.542 121.730 121.223 -0.058 0.000 2.156 67 L HA -0.053 4.294 4.340 0.011 0.000 0.208 67 L C 2.022 178.954 176.870 0.104 0.000 1.095 67 L CA 1.382 56.205 54.840 -0.028 0.000 0.770 67 L CB -0.035 41.948 42.059 -0.128 0.000 0.914 67 L HN 0.290 nan 8.230 nan 0.000 0.439 68 L N -1.637 119.630 121.223 0.073 0.000 2.556 68 L HA 0.054 4.401 4.340 0.011 0.000 0.226 68 L C 1.511 178.464 176.870 0.138 0.000 1.089 68 L CA 0.273 55.182 54.840 0.115 0.000 0.864 68 L CB 0.149 42.252 42.059 0.073 0.000 1.067 68 L HN 0.149 nan 8.230 nan 0.000 0.477 69 D N -1.613 118.857 120.400 0.116 0.000 2.597 69 D HA -0.081 4.565 4.640 0.011 0.000 0.261 69 D C 2.151 178.549 176.300 0.162 0.000 1.023 69 D CA 0.391 54.487 54.000 0.159 0.000 0.927 69 D CB 0.524 41.431 40.800 0.179 0.000 1.168 69 D HN -0.064 nan 8.370 nan 0.000 0.491 70 Q N -0.214 119.664 119.800 0.130 0.000 2.061 70 Q HA -0.015 4.331 4.340 0.011 0.000 0.195 70 Q C 2.013 178.126 176.000 0.188 0.000 0.967 70 Q CA 0.554 56.475 55.803 0.196 0.000 0.829 70 Q CB -0.694 28.084 28.738 0.066 0.000 0.900 70 Q HN 0.349 nan 8.270 nan 0.000 0.450 71 F N 2.658 122.553 119.950 -0.092 0.000 2.085 71 F HA -0.216 4.319 4.527 0.013 0.000 0.299 71 F C -0.834 174.587 175.800 -0.630 0.000 1.096 71 F CA 1.935 59.573 58.000 -0.603 0.000 1.227 71 F CB -1.027 37.490 39.000 -0.805 0.000 0.983 71 F HN 0.147 nan 8.300 nan 0.000 0.482 72 P HA -0.140 nan 4.420 nan 0.000 0.218 72 P C 1.145 178.294 177.300 -0.250 0.000 1.149 72 P CA 1.873 64.785 63.100 -0.312 0.000 0.817 72 P CB -0.138 31.619 31.700 0.095 0.000 0.785 73 R N -0.939 119.479 120.500 -0.137 0.000 2.148 73 R HA -0.010 4.337 4.340 0.011 0.000 0.223 73 R C 1.761 178.029 176.300 -0.054 0.000 1.088 73 R CA 1.209 57.270 56.100 -0.066 0.000 0.985 73 R CB -0.578 29.732 30.300 0.016 0.000 0.880 73 R HN 0.279 nan 8.270 nan 0.000 0.451 74 N N -0.734 117.899 118.700 -0.112 0.000 2.290 74 N HA -0.060 4.687 4.740 0.011 0.000 0.179 74 N C 1.002 176.324 175.510 -0.314 0.000 1.016 74 N CA 0.941 53.935 53.050 -0.095 0.000 0.871 74 N CB 0.256 38.776 38.487 0.054 0.000 0.987 74 N HN 0.111 nan 8.380 nan 0.000 0.431 75 C N -0.925 117.964 119.300 -0.685 0.000 3.230 75 C HA 0.343 4.810 4.460 0.011 0.000 0.300 75 C C 0.123 174.820 174.990 -0.489 0.000 1.292 75 C CA -0.477 58.063 59.018 -0.798 0.000 1.707 75 C CB -0.766 26.058 27.740 -1.525 0.000 2.181 75 C HN 0.285 nan 8.230 nan 0.000 0.655 76 F N 1.068 120.892 119.950 -0.211 0.000 2.805 76 F HA 0.343 4.877 4.527 0.011 0.000 0.317 76 F C 0.901 176.646 175.800 -0.092 0.000 1.146 76 F CA -1.124 56.808 58.000 -0.113 0.000 1.265 76 F CB -0.718 38.242 39.000 -0.068 0.000 0.992 76 F HN -0.017 nan 8.300 nan 0.000 0.511 77 R N 0.142 120.671 120.500 0.047 0.000 2.638 77 R HA 0.282 4.629 4.340 0.011 0.000 0.268 77 R C 1.453 177.780 176.300 0.045 0.000 1.006 77 R CA 1.176 57.291 56.100 0.025 0.000 1.088 77 R CB -0.127 30.184 30.300 0.019 0.000 0.950 77 R HN 0.549 nan 8.270 nan 0.000 0.419 78 G N 1.084 109.909 108.800 0.041 0.000 2.162 78 G HA2 -0.307 3.659 3.960 0.011 0.000 0.260 78 G HA3 -0.307 3.659 3.960 0.011 0.000 0.260 78 G C 0.152 175.072 174.900 0.034 0.000 0.976 78 G CA 0.628 45.757 45.100 0.048 0.000 0.655 78 G HN 0.804 nan 8.290 nan 0.000 0.533 79 T N -4.097 110.467 114.554 0.016 0.000 2.901 79 T HA 0.813 5.170 4.350 0.011 0.000 0.293 79 T C 1.283 175.939 174.700 -0.073 0.000 1.084 79 T CA 0.375 62.477 62.100 0.005 0.000 1.008 79 T CB 1.716 70.636 68.868 0.087 0.000 1.170 79 T HN 1.402 nan 8.240 nan 0.000 0.509 80 A N 0.199 122.955 122.820 -0.107 0.000 2.121 80 A HA 0.070 4.396 4.320 0.011 0.000 0.218 80 A C 1.252 178.719 177.584 -0.195 0.000 1.154 80 A CA 0.674 52.652 52.037 -0.099 0.000 0.679 80 A CB -1.196 17.731 19.000 -0.121 0.000 0.795 80 A HN 0.874 nan 8.150 nan 0.000 0.458 84 A N 0.496 123.402 122.820 0.143 0.000 1.972 84 A HA -0.132 4.195 4.320 0.011 0.000 0.219 84 A C 1.927 179.563 177.584 0.086 0.000 1.169 84 A CA 2.476 54.572 52.037 0.099 0.000 0.635 84 A CB -0.787 18.256 19.000 0.072 0.000 0.810 84 A HN 0.428 nan 8.150 nan 0.000 0.446 85 T N -4.010 110.614 114.554 0.116 0.000 3.134 85 T HA 0.164 4.521 4.350 0.011 0.000 0.260 85 T C 0.583 175.320 174.700 0.062 0.000 1.027 85 T CA 0.407 62.543 62.100 0.060 0.000 0.913 85 T CB 0.149 69.060 68.868 0.071 0.000 1.046 85 T HN 0.204 nan 8.240 nan 0.000 0.553 86 D N 2.888 123.353 120.400 0.108 0.000 2.097 86 D HA -0.000 4.646 4.640 0.011 0.000 0.195 86 D C -0.724 175.609 176.300 0.055 0.000 0.989 86 D CA 0.701 54.770 54.000 0.116 0.000 0.827 86 D CB -1.241 39.670 40.800 0.185 0.000 0.966 86 D HN 0.343 nan 8.370 nan 0.000 0.456 87 P HA -0.112 nan 4.420 nan 0.000 0.216 87 P C 1.661 178.937 177.300 -0.041 0.000 1.150 87 P CA 0.634 63.737 63.100 0.004 0.000 0.837 87 P CB 0.061 31.752 31.700 -0.016 0.000 0.786 88 L N -0.246 120.913 121.223 -0.107 0.000 2.056 88 L HA -0.071 4.275 4.340 0.011 0.000 0.207 88 L C 2.240 178.981 176.870 -0.216 0.000 1.078 88 L CA 1.974 56.662 54.840 -0.253 0.000 0.749 88 L CB -1.624 40.243 42.059 -0.319 0.000 0.901 88 L HN -0.123 nan 8.230 nan 0.000 0.433 89 A N -0.469 122.314 122.820 -0.062 0.000 1.908 89 A HA -0.250 4.076 4.320 0.011 0.000 0.218 89 A C 2.540 180.122 177.584 -0.002 0.000 1.181 89 A CA 1.840 53.897 52.037 0.033 0.000 0.627 89 A CB -0.676 18.358 19.000 0.056 0.000 0.818 89 A HN 0.453 nan 8.150 nan 0.000 0.445 90 R N -1.370 119.090 120.500 -0.067 0.000 2.075 90 R HA -0.126 4.221 4.340 0.011 0.000 0.232 90 R C 1.962 178.249 176.300 -0.023 0.000 1.126 90 R CA 1.786 57.762 56.100 -0.207 0.000 0.963 90 R CB -0.678 29.528 30.300 -0.156 0.000 0.858 90 R HN 0.534 nan 8.270 nan 0.000 0.435 91 F N 0.795 120.695 119.950 -0.083 0.000 2.102 91 F HA -0.203 4.331 4.527 0.010 0.000 0.298 91 F C 1.763 177.647 175.800 0.139 0.000 1.105 91 F CA 1.375 59.362 58.000 -0.023 0.000 1.239 91 F CB -0.471 38.428 39.000 -0.168 0.000 0.991 91 F HN -0.090 nan 8.300 nan 0.000 0.474 92 F N 0.761 120.706 119.950 -0.008 0.000 2.186 92 F HA -0.000 4.535 4.527 0.014 0.000 0.299 92 F C 2.642 178.449 175.800 0.011 0.000 1.090 92 F CA 0.679 58.642 58.000 -0.061 0.000 1.307 92 F CB -1.772 37.267 39.000 0.065 0.000 1.019 92 F HN 0.104 nan 8.300 nan 0.000 0.489 93 A N 0.059 123.021 122.820 0.236 0.000 1.883 93 A HA -0.283 4.044 4.320 0.011 0.000 0.217 93 A C 1.999 179.804 177.584 0.367 0.000 1.186 93 A CA 2.132 54.344 52.037 0.292 0.000 0.624 93 A CB -1.216 17.808 19.000 0.040 0.000 0.822 93 A HN 0.362 nan 8.150 nan 0.000 0.444 94 D N -0.768 119.830 120.400 0.330 0.000 2.116 94 D HA -0.231 4.416 4.640 0.011 0.000 0.193 94 D C 1.918 178.266 176.300 0.080 0.000 0.998 94 D CA 1.833 56.005 54.000 0.287 0.000 0.836 94 D CB -0.125 40.797 40.800 0.204 0.000 0.951 94 D HN 0.438 nan 8.370 nan 0.000 0.449 95 E N -0.086 120.094 120.200 -0.032 0.000 2.077 95 E HA -0.077 4.280 4.350 0.011 0.000 0.193 95 E C 1.874 178.447 176.600 -0.044 0.000 0.989 95 E CA 1.509 57.857 56.400 -0.086 0.000 0.800 95 E CB -0.670 28.929 29.700 -0.168 0.000 0.746 95 E HN 0.327 nan 8.360 nan 0.000 0.452 96 A N 0.450 123.305 122.820 0.058 0.000 1.902 96 A HA -0.128 4.199 4.320 0.011 0.000 0.217 96 A C 2.378 179.875 177.584 -0.145 0.000 1.181 96 A CA 1.532 53.601 52.037 0.053 0.000 0.623 96 A CB -0.697 18.507 19.000 0.339 0.000 0.818 96 A HN 0.357 nan 8.150 nan 0.000 0.443 97 I N -1.152 119.401 120.570 -0.029 0.000 2.315 97 I HA -0.216 3.961 4.170 0.011 0.000 0.248 97 I C 2.686 178.738 176.117 -0.108 0.000 1.117 97 I CA 1.339 62.605 61.300 -0.056 0.000 1.404 97 I CB -0.283 37.764 38.000 0.078 0.000 1.071 97 I HN 0.341 nan 8.210 nan 0.000 0.419 98 R N 1.250 121.694 120.500 -0.093 0.000 2.120 98 R HA -0.124 4.223 4.340 0.011 0.000 0.234 98 R C 2.095 178.296 176.300 -0.166 0.000 1.123 98 R CA 1.297 57.334 56.100 -0.105 0.000 0.975 98 R CB -0.024 30.230 30.300 -0.078 0.000 0.866 98 R HN 0.317 nan 8.270 nan 0.000 0.446 99 R N -1.164 119.166 120.500 -0.283 0.000 2.313 99 R HA 0.072 4.419 4.340 0.011 0.000 0.199 99 R C 0.966 177.011 176.300 -0.426 0.000 0.958 99 R CA 0.575 56.421 56.100 -0.423 0.000 1.047 99 R CB 0.469 30.307 30.300 -0.771 0.000 0.955 99 R HN 0.478 nan 8.270 nan 0.000 0.481 100 G N 0.648 109.260 108.800 -0.313 0.000 2.143 100 G HA2 -0.280 3.687 3.960 0.011 0.000 0.249 100 G HA3 -0.280 3.687 3.960 0.011 0.000 0.249 100 G C 0.438 175.237 174.900 -0.168 0.000 0.981 100 G CA 0.341 45.326 45.100 -0.192 0.000 0.665 100 G HN 0.371 nan 8.290 nan 0.000 0.528 101 H N 1.332 120.241 119.070 -0.267 0.000 2.421 101 H HA -0.058 4.506 4.556 0.013 0.000 0.298 101 H C 2.425 177.374 175.328 -0.630 0.000 1.087 101 H CA 1.597 57.416 56.048 -0.382 0.000 1.330 101 H CB -0.136 29.397 29.762 -0.381 0.000 1.388 101 H HN 0.698 nan 8.280 nan 0.000 0.526 102 D N 0.498 120.464 120.400 -0.723 0.000 2.178 102 D HA -0.147 4.500 4.640 0.011 0.000 0.201 102 D C 1.554 177.750 176.300 -0.174 0.000 0.980 102 D CA 0.731 54.337 54.000 -0.657 0.000 0.842 102 D CB -0.196 40.409 40.800 -0.325 0.000 0.948 102 D HN 0.254 nan 8.370 nan 0.000 0.472 103 Q N 0.111 119.847 119.800 -0.107 0.000 2.378 103 Q HA 0.171 4.518 4.340 0.011 0.000 0.205 103 Q C 1.990 177.983 176.000 -0.012 0.000 0.954 103 Q CA 0.947 56.733 55.803 -0.027 0.000 0.901 103 Q CB -0.006 28.718 28.738 -0.023 0.000 0.981 103 Q HN 0.521 nan 8.270 nan 0.000 0.483 104 A N 0.545 123.354 122.820 -0.020 0.000 2.132 104 A HA 0.115 4.442 4.320 0.011 0.000 0.213 104 A C 1.242 178.845 177.584 0.032 0.000 1.154 104 A CA 0.303 52.348 52.037 0.013 0.000 0.753 104 A CB -0.013 19.007 19.000 0.033 0.000 0.826 104 A HN 0.177 nan 8.150 nan 0.000 0.469 105 V N -1.399 118.549 119.914 0.057 0.000 3.134 105 V HA 0.613 4.740 4.120 0.011 0.000 0.313 105 V C 0.499 176.651 176.094 0.095 0.000 1.069 105 V CA -0.481 61.883 62.300 0.107 0.000 1.048 105 V CB 0.948 32.903 31.823 0.219 0.000 1.119 105 V HN 0.515 nan 8.190 nan 0.000 0.461 106 S N 0.189 115.954 115.700 0.108 0.000 2.576 106 S HA 0.083 4.559 4.470 0.011 0.000 0.272 106 S C 0.964 175.630 174.600 0.110 0.000 1.352 106 S CA 0.699 58.963 58.200 0.106 0.000 1.021 106 S CB 0.469 63.744 63.200 0.126 0.000 0.887 106 S HN 1.006 nan 8.310 nan 0.000 0.542 107 E N 1.048 121.302 120.200 0.090 0.000 2.118 107 E HA -0.257 4.100 4.350 0.011 0.000 0.195 107 E C 1.442 178.089 176.600 0.077 0.000 0.992 107 E CA 1.702 58.137 56.400 0.058 0.000 0.804 107 E CB -0.248 29.483 29.700 0.051 0.000 0.741 107 E HN 0.903 nan 8.360 nan 0.000 0.458 108 D N 0.129 120.643 120.400 0.191 0.000 2.312 108 D HA -0.169 4.478 4.640 0.011 0.000 0.211 108 D C 1.831 178.378 176.300 0.412 0.000 0.964 108 D CA 0.661 54.871 54.000 0.350 0.000 0.877 108 D CB -0.201 40.864 40.800 0.441 0.000 0.924 108 D HN 0.345 nan 8.370 nan 0.000 0.515 109 L N -0.606 120.794 121.223 0.295 0.000 2.554 109 L HA 0.238 4.585 4.340 0.011 0.000 0.225 109 L C 2.694 179.692 176.870 0.214 0.000 1.104 109 L CA -0.260 54.775 54.840 0.324 0.000 0.866 109 L CB -0.091 42.107 42.059 0.233 0.000 1.047 109 L HN -0.108 nan 8.230 nan 0.000 0.468 110 R N 0.316 120.856 120.500 0.067 0.000 2.103 110 R HA -0.189 4.158 4.340 0.011 0.000 0.242 110 R C 2.281 178.311 176.300 -0.451 0.000 1.142 110 R CA 1.561 57.608 56.100 -0.088 0.000 0.960 110 R CB -0.353 29.875 30.300 -0.120 0.000 0.858 110 R HN 0.186 nan 8.270 nan 0.000 0.439 111 V N 0.486 120.146 119.914 -0.423 0.000 2.568 111 V HA -0.230 3.897 4.120 0.011 0.000 0.253 111 V C 1.422 177.214 176.094 -0.503 0.000 1.072 111 V CA 1.732 63.767 62.300 -0.442 0.000 1.084 111 V CB -0.451 31.243 31.823 -0.214 0.000 0.676 111 V HN 0.317 nan 8.190 nan 0.000 0.469 112 F N -0.645 119.206 119.950 -0.166 0.000 2.333 112 F HA -0.043 4.492 4.527 0.013 0.000 0.300 112 F C 1.827 177.424 175.800 -0.337 0.000 1.083 112 F CA 1.300 59.140 58.000 -0.267 0.000 1.395 112 F CB -0.807 37.930 39.000 -0.438 0.000 1.056 112 F HN 0.215 nan 8.300 nan 0.000 0.529 113 F N -2.170 117.697 119.950 -0.138 0.000 2.558 113 F HA -0.103 4.430 4.527 0.010 0.000 0.298 113 F C 1.531 177.477 175.800 0.243 0.000 1.119 113 F CA 0.658 58.644 58.000 -0.025 0.000 1.451 113 F CB -0.574 38.370 39.000 -0.092 0.000 1.091 113 F HN -0.028 nan 8.300 nan 0.000 0.563 114 Y N -1.383 119.089 120.300 0.288 0.000 2.524 114 Y HA 0.191 4.748 4.550 0.012 0.000 0.270 114 Y C 2.049 178.057 175.900 0.180 0.000 1.094 114 Y CA -0.565 57.735 58.100 0.333 0.000 1.276 114 Y CB -1.084 37.483 38.460 0.178 0.000 1.130 114 Y HN -0.061 nan 8.280 nan 0.000 0.536 115 L N 0.531 121.831 121.223 0.127 0.000 2.081 115 L HA -0.175 4.172 4.340 0.011 0.000 0.212 115 L C -0.535 176.163 176.870 -0.285 0.000 1.080 115 L CA 1.370 56.113 54.840 -0.161 0.000 0.754 115 L CB -1.663 40.329 42.059 -0.111 0.000 0.893 115 L HN 0.128 nan 8.230 nan 0.000 0.433 116 P HA -0.181 nan 4.420 nan 0.000 0.218 116 P C 1.349 178.526 177.300 -0.205 0.000 1.148 116 P CA 1.503 64.519 63.100 -0.141 0.000 0.822 116 P CB -0.025 31.515 31.700 -0.267 0.000 0.784 117 F N -0.815 119.180 119.950 0.074 0.000 2.206 117 F HA -0.061 4.473 4.527 0.011 0.000 0.298 117 F C 2.446 178.279 175.800 0.056 0.000 1.090 117 F CA 1.193 59.239 58.000 0.077 0.000 1.323 117 F CB -1.416 37.626 39.000 0.069 0.000 1.028 117 F HN -0.164 nan 8.300 nan 0.000 0.492 118 S N -1.377 114.374 115.700 0.085 0.000 2.419 118 S HA -0.190 4.287 4.470 0.011 0.000 0.233 118 S C 1.460 176.136 174.600 0.127 0.000 1.016 118 S CA 1.116 59.287 58.200 -0.048 0.000 0.974 118 S CB -0.663 62.254 63.200 -0.472 0.000 0.786 118 S HN 0.539 nan 8.310 nan 0.000 0.492 119 H N 0.064 119.232 119.070 0.162 0.000 2.539 119 H HA 0.427 4.990 4.556 0.011 0.000 0.267 119 H C 0.695 176.216 175.328 0.322 0.000 0.982 119 H CA -0.134 56.037 56.048 0.205 0.000 1.146 119 H CB 0.224 30.066 29.762 0.133 0.000 1.382 119 H HN 0.273 nan 8.280 nan 0.000 0.577 120 A N 1.287 124.342 122.820 0.391 0.000 2.331 120 A HA 0.138 4.465 4.320 0.011 0.000 0.283 120 A C 0.090 177.847 177.584 0.288 0.000 1.142 120 A CA -0.530 51.684 52.037 0.295 0.000 0.812 120 A CB 0.375 19.499 19.000 0.207 0.000 1.074 120 A HN 0.410 nan 8.150 nan 0.000 0.497 121 E N 1.337 121.650 120.200 0.188 0.000 2.110 121 E HA 0.207 4.564 4.350 0.011 0.000 0.300 121 E C -1.257 175.354 176.600 0.018 0.000 1.278 121 E CA 0.159 56.581 56.400 0.036 0.000 1.365 121 E CB 0.003 29.712 29.700 0.016 0.000 1.283 121 E HN 0.625 nan 8.360 nan 0.000 0.490 122 D N 0.284 120.707 120.400 0.038 0.000 2.966 122 D HA 0.158 4.805 4.640 0.011 0.000 0.222 122 D C 0.548 176.872 176.300 0.040 0.000 1.292 122 D CA -0.527 53.500 54.000 0.044 0.000 0.907 122 D CB 1.121 41.973 40.800 0.087 0.000 1.621 122 D HN 0.019 nan 8.370 nan 0.000 0.557 123 I N 2.540 123.118 120.570 0.013 0.000 2.226 123 I HA -0.149 4.028 4.170 0.011 0.000 0.245 123 I C 2.402 178.533 176.117 0.023 0.000 1.100 123 I CA 1.326 62.629 61.300 0.006 0.000 1.374 123 I CB -0.206 37.786 38.000 -0.014 0.000 1.057 123 I HN 0.557 nan 8.210 nan 0.000 0.413 124 A N 0.861 123.700 122.820 0.032 0.000 1.883 124 A HA -0.213 4.113 4.320 0.011 0.000 0.217 124 A C 2.572 180.185 177.584 0.048 0.000 1.186 124 A CA 2.059 54.113 52.037 0.029 0.000 0.624 124 A CB -0.992 18.030 19.000 0.037 0.000 0.822 124 A HN 0.428 nan 8.150 nan 0.000 0.444 125 A N -1.225 121.667 122.820 0.120 0.000 1.908 125 A HA -0.209 4.118 4.320 0.011 0.000 0.218 125 A C 2.135 179.822 177.584 0.173 0.000 1.181 125 A CA 1.761 53.937 52.037 0.232 0.000 0.627 125 A CB -0.501 18.692 19.000 0.321 0.000 0.818 125 A HN 0.526 nan 8.150 nan 0.000 0.445 126 Q N -0.289 119.587 119.800 0.127 0.000 2.084 126 Q HA -0.200 4.147 4.340 0.011 0.000 0.202 126 Q C 2.214 178.242 176.000 0.046 0.000 0.978 126 Q CA 1.754 57.622 55.803 0.109 0.000 0.844 126 Q CB -0.476 28.316 28.738 0.090 0.000 0.898 126 Q HN 0.820 nan 8.270 nan 0.000 0.426 127 Q N 0.100 119.905 119.800 0.010 0.000 2.124 127 Q HA -0.126 4.221 4.340 0.011 0.000 0.202 127 Q C 2.190 178.144 176.000 -0.077 0.000 0.977 127 Q CA 0.900 56.687 55.803 -0.027 0.000 0.850 127 Q CB -0.176 28.544 28.738 -0.031 0.000 0.901 127 Q HN 0.256 nan 8.270 nan 0.000 0.429 128 R N 0.552 120.983 120.500 -0.116 0.000 2.081 128 R HA -0.151 4.196 4.340 0.011 0.000 0.235 128 R C 2.217 178.346 176.300 -0.284 0.000 1.131 128 R CA 1.230 57.175 56.100 -0.259 0.000 0.960 128 R CB -0.238 29.805 30.300 -0.429 0.000 0.856 128 R HN 0.235 nan 8.270 nan 0.000 0.436 129 A N 0.390 123.131 122.820 -0.132 0.000 1.883 129 A HA -0.215 4.112 4.320 0.011 0.000 0.217 129 A C 2.477 180.015 177.584 -0.076 0.000 1.186 129 A CA 1.740 53.752 52.037 -0.042 0.000 0.624 129 A CB -0.992 18.073 19.000 0.109 0.000 0.822 129 A HN 0.601 nan 8.150 nan 0.000 0.444 130 C N -0.524 118.750 119.300 -0.044 0.000 2.429 130 C HA -0.082 4.385 4.460 0.011 0.000 0.277 130 C C 2.375 177.315 174.990 -0.084 0.000 1.262 130 C CA 0.988 59.986 59.018 -0.033 0.000 1.733 130 C CB -1.225 26.512 27.740 -0.005 0.000 2.010 130 C HN 0.603 nan 8.230 nan 0.000 0.483 131 D N 0.950 121.272 120.400 -0.129 0.000 2.117 131 D HA -0.085 4.562 4.640 0.011 0.000 0.197 131 D C 2.047 178.211 176.300 -0.226 0.000 0.987 131 D CA 1.092 55.000 54.000 -0.154 0.000 0.829 131 D CB -0.459 40.240 40.800 -0.168 0.000 0.961 131 D HN 0.438 nan 8.370 nan 0.000 0.460 132 L N 0.642 121.648 121.223 -0.363 0.000 2.141 132 L HA -0.075 4.272 4.340 0.011 0.000 0.209 132 L C 1.936 178.504 176.870 -0.502 0.000 1.094 132 L CA 0.762 55.212 54.840 -0.649 0.000 0.763 132 L CB -0.220 41.123 42.059 -1.193 0.000 0.908 132 L HN 0.024 nan 8.230 nan 0.000 0.437 133 N N -0.767 117.790 118.700 -0.238 0.000 2.463 133 N HA -0.095 4.651 4.740 0.011 0.000 0.181 133 N C 1.676 177.186 175.510 0.000 0.000 1.078 133 N CA 0.310 53.347 53.050 -0.022 0.000 0.902 133 N CB 0.164 38.703 38.487 0.086 0.000 0.970 133 N HN 0.383 nan 8.380 nan 0.000 0.451 134 Q N 0.835 120.610 119.800 -0.043 0.000 2.029 134 Q HA -0.126 4.221 4.340 0.011 0.000 0.209 134 Q C -0.567 175.432 176.000 -0.000 0.000 0.999 134 Q CA 1.597 57.390 55.803 -0.016 0.000 0.857 134 Q CB -1.705 27.010 28.738 -0.038 0.000 0.926 134 Q HN 0.394 nan 8.270 nan 0.000 0.415 135 P HA -0.093 nan 4.420 nan 0.000 0.220 135 P C 1.488 178.797 177.300 0.014 0.000 1.148 135 P CA 0.996 64.096 63.100 0.000 0.000 0.803 135 P CB -0.217 31.480 31.700 -0.005 0.000 0.782 136 L N -2.014 119.213 121.223 0.007 0.000 2.141 136 L HA 0.026 4.372 4.340 0.011 0.000 0.209 136 L C 1.596 178.540 176.870 0.123 0.000 1.094 136 L CA 0.851 55.669 54.840 -0.037 0.000 0.763 136 L CB -1.492 40.418 42.059 -0.248 0.000 0.908 136 L HN 0.131 nan 8.230 nan 0.000 0.437 137 G N -0.573 108.302 108.800 0.126 0.000 2.641 137 G HA2 -0.114 3.853 3.960 0.011 0.000 0.254 137 G HA3 -0.114 3.853 3.960 0.011 0.000 0.254 137 G C 0.638 175.642 174.900 0.172 0.000 1.315 137 G CA -0.079 45.097 45.100 0.127 0.000 0.907 137 G HN 0.723 nan 8.290 nan 0.000 0.572 138 G N -1.277 107.574 108.800 0.086 0.000 2.661 138 G HA2 -0.204 3.762 3.960 0.011 0.000 0.327 138 G HA3 -0.204 3.762 3.960 0.011 0.000 0.327 138 G C 1.397 176.269 174.900 -0.047 0.000 1.320 138 G CA 1.616 46.727 45.100 0.017 0.000 0.997 138 G HN 1.657 nan 8.290 nan 0.000 0.543 139 L N -0.382 120.720 121.223 -0.201 0.000 2.201 139 L HA 0.007 4.354 4.340 0.011 0.000 0.212 139 L C 2.808 179.360 176.870 -0.530 0.000 1.105 139 L CA 1.521 56.108 54.840 -0.421 0.000 0.775 139 L CB -0.440 41.308 42.059 -0.518 0.000 0.913 139 L HN 0.572 nan 8.230 nan 0.000 0.440 140 Y N -0.951 119.249 120.300 -0.167 0.000 2.128 140 Y HA -0.304 4.252 4.550 0.011 0.000 0.284 140 Y C 2.317 178.206 175.900 -0.018 0.000 1.154 140 Y CA 1.309 59.378 58.100 -0.053 0.000 1.149 140 Y CB -0.610 37.866 38.460 0.026 0.000 0.976 140 Y HN 0.059 nan 8.280 nan 0.000 0.505 141 L N -0.279 121.045 121.223 0.168 0.000 2.017 141 L HA -0.211 4.136 4.340 0.011 0.000 0.208 141 L C 2.413 179.336 176.870 0.087 0.000 1.073 141 L CA 2.227 57.134 54.840 0.112 0.000 0.745 141 L CB -1.215 40.899 42.059 0.092 0.000 0.894 141 L HN 0.371 nan 8.230 nan 0.000 0.432 142 H N -1.108 117.931 119.070 -0.051 0.000 2.319 142 H HA -0.230 4.333 4.556 0.011 0.000 0.297 142 H C 2.211 177.581 175.328 0.070 0.000 1.097 142 H CA 2.597 58.618 56.048 -0.045 0.000 1.285 142 H CB -0.379 29.297 29.762 -0.143 0.000 1.368 142 H HN 0.637 nan 8.280 nan 0.000 0.495 143 H N -0.899 118.135 119.070 -0.061 0.000 2.353 143 H HA -0.017 4.546 4.556 0.011 0.000 0.300 143 H C 2.364 177.776 175.328 0.140 0.000 1.090 143 H CA 0.555 56.590 56.048 -0.021 0.000 1.327 143 H CB -0.041 29.766 29.762 0.075 0.000 1.383 143 H HN 0.549 nan 8.280 nan 0.000 0.508 144 A N 1.205 124.152 122.820 0.212 0.000 1.933 144 A HA -0.184 4.143 4.320 0.011 0.000 0.218 144 A C 2.124 179.807 177.584 0.165 0.000 1.175 144 A CA 1.562 53.697 52.037 0.163 0.000 0.628 144 A CB -0.108 18.957 19.000 0.108 0.000 0.814 144 A HN 0.324 nan 8.150 nan 0.000 0.444 145 E N 0.021 120.283 120.200 0.102 0.000 2.107 145 E HA -0.142 4.215 4.350 0.011 0.000 0.191 145 E C 1.902 178.549 176.600 0.078 0.000 0.982 145 E CA 1.043 57.488 56.400 0.076 0.000 0.809 145 E CB -0.349 29.385 29.700 0.056 0.000 0.756 145 E HN 0.756 nan 8.360 nan 0.000 0.459 146 E N 0.044 120.264 120.200 0.033 0.000 2.085 146 E HA -0.200 4.157 4.350 0.011 0.000 0.194 146 E C 2.004 178.680 176.600 0.128 0.000 0.994 146 E CA 1.125 57.541 56.400 0.026 0.000 0.801 146 E CB -0.216 29.435 29.700 -0.082 0.000 0.743 146 E HN 0.397 nan 8.360 nan 0.000 0.453 147 H N 0.025 119.201 119.070 0.176 0.000 2.326 147 H HA -0.026 4.537 4.556 0.012 0.000 0.301 147 H C 2.131 177.598 175.328 0.232 0.000 1.081 147 H CA 1.552 57.802 56.048 0.337 0.000 1.334 147 H CB -0.045 29.934 29.762 0.361 0.000 1.385 147 H HN -0.019 nan 8.280 nan 0.000 0.504 148 R N 0.733 121.386 120.500 0.255 0.000 2.105 148 R HA -0.152 4.195 4.340 0.011 0.000 0.239 148 R C 1.153 177.476 176.300 0.038 0.000 1.135 148 R CA 1.836 58.007 56.100 0.117 0.000 0.967 148 R CB 0.000 30.350 30.300 0.083 0.000 0.861 148 R HN 0.307 nan 8.270 nan 0.000 0.442 149 D N 0.421 120.848 120.400 0.045 0.000 2.117 149 D HA -0.146 4.501 4.640 0.011 0.000 0.197 149 D C 1.905 178.157 176.300 -0.080 0.000 0.987 149 D CA 1.360 55.351 54.000 -0.015 0.000 0.829 149 D CB -0.119 40.690 40.800 0.015 0.000 0.961 149 D HN 0.345 nan 8.370 nan 0.000 0.460 150 I N 0.324 120.883 120.570 -0.020 0.000 2.179 150 I HA -0.221 3.956 4.170 0.011 0.000 0.242 150 I C 2.444 178.453 176.117 -0.181 0.000 1.088 150 I CA 0.644 61.908 61.300 -0.060 0.000 1.357 150 I CB -0.251 37.824 38.000 0.124 0.000 1.051 150 I HN -0.119 nan 8.210 nan 0.000 0.409 151 V N 1.593 121.355 119.914 -0.252 0.000 2.427 151 V HA -0.255 3.872 4.120 0.011 0.000 0.248 151 V C 2.528 178.512 176.094 -0.183 0.000 1.051 151 V CA 2.207 64.334 62.300 -0.289 0.000 1.048 151 V CB -0.882 30.760 31.823 -0.301 0.000 0.666 151 V HN 0.616 nan 8.190 nan 0.000 0.456 152 E N 0.916 121.024 120.200 -0.153 0.000 2.268 152 E HA -0.269 4.088 4.350 0.011 0.000 0.195 152 E C 2.266 178.736 176.600 -0.216 0.000 0.995 152 E CA 1.363 57.678 56.400 -0.142 0.000 0.836 152 E CB -0.253 29.387 29.700 -0.100 0.000 0.763 152 E HN 0.579 nan 8.360 nan 0.000 0.491 153 R N -0.596 119.693 120.500 -0.351 0.000 2.080 153 R HA 0.010 4.357 4.340 0.011 0.000 0.222 153 R C 0.982 176.859 176.300 -0.705 0.000 1.107 153 R CA 1.180 56.906 56.100 -0.622 0.000 0.980 153 R CB 0.058 29.791 30.300 -0.946 0.000 0.879 153 R HN 0.197 nan 8.270 nan 0.000 0.439 154 F N -1.300 118.541 119.950 -0.182 0.000 2.724 154 F HA 0.417 4.950 4.527 0.011 0.000 0.306 154 F C 1.432 177.144 175.800 -0.147 0.000 1.100 154 F CA 0.316 58.215 58.000 -0.169 0.000 1.255 154 F CB 0.985 39.854 39.000 -0.218 0.000 1.072 154 F HN 0.271 nan 8.300 nan 0.000 0.589 155 G N 1.471 110.256 108.800 -0.026 0.000 2.184 155 G HA2 -0.301 3.666 3.960 0.011 0.000 0.264 155 G HA3 -0.301 3.666 3.960 0.011 0.000 0.264 155 G C 0.397 175.241 174.900 -0.093 0.000 0.975 155 G CA 0.513 45.579 45.100 -0.057 0.000 0.642 155 G HN 0.590 nan 8.290 nan 0.000 0.536 156 R N -2.470 117.949 120.500 -0.135 0.000 2.789 156 R HA 0.572 4.919 4.340 0.011 0.000 0.279 156 R C -1.568 174.560 176.300 -0.288 0.000 1.010 156 R CA -1.187 54.790 56.100 -0.206 0.000 0.855 156 R CB 0.122 30.381 30.300 -0.068 0.000 1.312 156 R HN 0.200 nan 8.270 nan 0.000 0.479 157 F N 1.148 121.112 119.950 0.024 0.000 2.350 157 F HA 0.406 4.940 4.527 0.012 0.000 0.365 157 F C -1.618 174.180 175.800 -0.003 0.000 1.122 157 F CA -2.376 55.651 58.000 0.044 0.000 1.139 157 F CB 1.622 40.661 39.000 0.066 0.000 1.220 157 F HN 0.378 nan 8.300 nan 0.000 0.499 158 P HA -0.220 nan 4.420 nan 0.000 0.219 158 P C 1.612 178.987 177.300 0.126 0.000 1.146 158 P CA 1.359 64.458 63.100 -0.001 0.000 0.808 158 P CB -0.011 31.581 31.700 -0.181 0.000 0.779 159 H N 0.399 119.574 119.070 0.176 0.000 2.492 159 H HA -0.075 4.487 4.556 0.011 0.000 0.296 159 H C 1.554 176.942 175.328 0.100 0.000 1.095 159 H CA 1.539 57.665 56.048 0.130 0.000 1.281 159 H CB -0.249 29.596 29.762 0.138 0.000 1.374 159 H HN 0.029 nan 8.280 nan 0.000 0.545 160 R N -0.409 120.017 120.500 -0.124 0.000 2.297 160 R HA 0.027 4.374 4.340 0.011 0.000 0.197 160 R C 1.477 177.710 176.300 -0.113 0.000 0.943 160 R CA 0.463 56.445 56.100 -0.197 0.000 1.038 160 R CB 0.181 30.337 30.300 -0.240 0.000 0.957 160 R HN 0.342 nan 8.270 nan 0.000 0.484 161 N N 0.942 119.597 118.700 -0.075 0.000 2.104 161 N HA -0.132 4.615 4.740 0.011 0.000 0.190 161 N C 1.825 177.313 175.510 -0.037 0.000 1.024 161 N CA 1.678 54.700 53.050 -0.046 0.000 0.853 161 N CB -0.592 37.873 38.487 -0.036 0.000 1.008 161 N HN 0.316 nan 8.380 nan 0.000 0.424 162 G N 1.016 109.790 108.800 -0.043 0.000 2.421 162 G HA2 -0.163 3.804 3.960 0.011 0.000 0.216 162 G HA3 -0.163 3.804 3.960 0.011 0.000 0.216 162 G C 1.633 176.523 174.900 -0.017 0.000 1.171 162 G CA 0.461 45.546 45.100 -0.025 0.000 0.775 162 G HN 0.283 nan 8.290 nan 0.000 0.543 163 I N 0.297 120.855 120.570 -0.019 0.000 2.394 163 I HA -0.049 4.128 4.170 0.011 0.000 0.251 163 I C 2.186 178.317 176.117 0.024 0.000 1.136 163 I CA 0.745 62.055 61.300 0.017 0.000 1.425 163 I CB -0.013 38.031 38.000 0.073 0.000 1.079 163 I HN 0.095 nan 8.210 nan 0.000 0.425 164 L N 0.096 121.327 121.223 0.014 0.000 2.592 164 L HA 0.093 4.440 4.340 0.011 0.000 0.227 164 L C 0.329 177.195 176.870 -0.006 0.000 1.127 164 L CA -0.206 54.639 54.840 0.008 0.000 0.884 164 L CB 0.194 42.249 42.059 -0.005 0.000 1.065 164 L HN 0.160 nan 8.230 nan 0.000 0.457 165 L N 0.145 121.363 121.223 -0.009 0.000 3.634 165 L HA -0.250 4.097 4.340 0.011 0.000 0.423 165 L C 0.356 177.219 176.870 -0.012 0.000 1.253 165 L CA 1.010 55.844 54.840 -0.010 0.000 0.885 165 L CB -1.821 40.232 42.059 -0.009 0.000 1.789 165 L HN 0.306 nan 8.230 nan 0.000 0.904 166 R N -0.049 120.442 120.500 -0.016 0.000 2.486 166 R HA 0.527 4.874 4.340 0.011 0.000 0.286 166 R C 0.383 176.673 176.300 -0.017 0.000 0.999 166 R CA -1.081 55.009 56.100 -0.017 0.000 0.993 166 R CB 1.079 31.366 30.300 -0.023 0.000 1.084 166 R HN 0.024 nan 8.270 nan 0.000 0.487 167 E N 1.457 121.648 120.200 -0.014 0.000 2.257 167 E HA 0.033 4.390 4.350 0.011 0.000 0.278 167 E C -0.838 175.751 176.600 -0.018 0.000 1.049 167 E CA 0.170 56.562 56.400 -0.012 0.000 0.876 167 E CB 0.769 30.465 29.700 -0.007 0.000 1.035 167 E HN 0.343 nan 8.360 nan 0.000 0.419 168 T N 4.640 119.182 114.554 -0.020 0.000 2.814 168 T HA 0.199 4.555 4.350 0.011 0.000 0.297 168 T C 0.050 174.736 174.700 -0.023 0.000 0.956 168 T CA -0.072 62.009 62.100 -0.033 0.000 1.123 168 T CB 0.380 69.232 68.868 -0.026 0.000 0.902 168 T HN 0.650 nan 8.240 nan 0.000 0.528 169 T N 2.296 116.831 114.554 -0.031 0.000 2.849 169 T HA 0.268 4.625 4.350 0.011 0.000 0.284 169 T C -1.705 173.001 174.700 0.010 0.000 1.004 169 T CA -1.850 60.250 62.100 -0.001 0.000 1.021 169 T CB 0.723 69.603 68.868 0.021 0.000 1.013 169 T HN 0.134 nan 8.240 nan 0.000 0.527 170 P HA -0.176 nan 4.420 nan 0.000 0.215 170 P C 1.726 179.065 177.300 0.065 0.000 1.157 170 P CA 1.270 64.394 63.100 0.040 0.000 0.874 170 P CB 0.021 31.747 31.700 0.042 0.000 0.790 171 E N 0.424 120.684 120.200 0.100 0.000 2.106 171 E HA -0.202 4.154 4.350 0.011 0.000 0.192 171 E C 1.814 178.520 176.600 0.177 0.000 0.984 171 E CA 1.282 57.792 56.400 0.184 0.000 0.806 171 E CB -1.113 28.744 29.700 0.263 0.000 0.750 171 E HN 0.387 nan 8.360 nan 0.000 0.458 172 E N 0.908 121.090 120.200 -0.029 0.000 2.077 172 E HA -0.177 4.180 4.350 0.011 0.000 0.193 172 E C 2.291 178.868 176.600 -0.037 0.000 0.989 172 E CA 1.163 57.375 56.400 -0.313 0.000 0.800 172 E CB -0.155 29.303 29.700 -0.404 0.000 0.746 172 E HN 0.160 nan 8.360 nan 0.000 0.452 173 R N 1.140 121.640 120.500 0.001 0.000 2.073 173 R HA -0.227 4.120 4.340 0.011 0.000 0.234 173 R C 2.351 178.681 176.300 0.051 0.000 1.134 173 R CA 1.840 57.953 56.100 0.022 0.000 0.952 173 R CB -0.091 30.220 30.300 0.018 0.000 0.850 173 R HN 0.089 nan 8.270 nan 0.000 0.433 174 Q N -0.813 119.036 119.800 0.082 0.000 2.045 174 Q HA -0.283 4.064 4.340 0.011 0.000 0.206 174 Q C 1.909 177.989 176.000 0.134 0.000 0.991 174 Q CA 2.400 58.265 55.803 0.104 0.000 0.851 174 Q CB -0.399 28.417 28.738 0.131 0.000 0.911 174 Q HN 0.552 nan 8.270 nan 0.000 0.418 175 Y N 0.337 120.674 120.300 0.062 0.000 2.128 175 Y HA -0.251 4.306 4.550 0.011 0.000 0.284 175 Y C 1.632 177.556 175.900 0.040 0.000 1.154 175 Y CA 1.795 59.949 58.100 0.090 0.000 1.149 175 Y CB -0.257 38.293 38.460 0.150 0.000 0.976 175 Y HN 0.114 nan 8.280 nan 0.000 0.505 176 L N 0.005 121.166 121.223 -0.103 0.000 2.027 176 L HA -0.176 4.171 4.340 0.011 0.000 0.206 176 L C 2.564 179.357 176.870 -0.128 0.000 1.074 176 L CA 1.481 56.213 54.840 -0.181 0.000 0.745 176 L CB -0.633 41.416 42.059 -0.017 0.000 0.898 176 L HN 0.184 nan 8.230 nan 0.000 0.433 177 E N 0.465 120.634 120.200 -0.052 0.000 2.209 177 E HA -0.198 4.159 4.350 0.011 0.000 0.196 177 E C 1.338 177.912 176.600 -0.043 0.000 0.993 177 E CA 1.088 57.470 56.400 -0.031 0.000 0.819 177 E CB -0.003 29.696 29.700 -0.002 0.000 0.745 177 E HN 0.580 nan 8.360 nan 0.000 0.477 178 E N -0.336 119.827 120.200 -0.062 0.000 2.451 178 E HA 0.305 4.662 4.350 0.011 0.000 0.194 178 E C 0.476 177.022 176.600 -0.091 0.000 1.027 178 E CA -0.050 56.321 56.400 -0.049 0.000 0.914 178 E CB 0.885 30.583 29.700 -0.003 0.000 1.054 178 E HN 0.115 nan 8.360 nan 0.000 0.461 179 G N 0.000 108.710 108.800 -0.150 0.000 5.446 179 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 179 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 179 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925