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 3eu9_1_B DATA FIRST_RESID 53 DATA SEQUENCE IDDYSTWDIV KATQYGIYER CRELVEAGYD VRQPDKENVT LLHWAAINNR DATA SEQUENCE IDLVKYYISK GAIVDQLGGD LNSTPLHWAT RQGHLSMVVQ LMKYGADPSL DATA SEQUENCE IDGEGCSCIH LAAQFGHTSI VAYLIAKGQD VDMMDQNGMT PLMWAAYRTH DATA SEQUENCE SVDPTRLLLT FNVSVNLGDK YHKNTALHWA VLAGNTTVIS LLLEAGANVD DATA SEQUENCE AQNIKGESAL DLAKQRKNVW MINHLQE 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 53 I HA 0.000 nan 4.170 nan 0.000 0.288 53 I C 0.000 176.131 176.117 0.024 0.000 1.063 53 I CA 0.000 61.356 61.300 0.093 0.000 1.566 53 I CB 0.000 38.096 38.000 0.161 0.000 1.214 54 D N 2.672 123.129 120.400 0.095 0.000 2.889 54 D HA 0.195 4.835 4.640 -0.000 0.000 0.243 54 D C -0.824 175.464 176.300 -0.021 0.000 1.270 54 D CA 0.608 54.642 54.000 0.057 0.000 0.838 54 D CB 0.151 41.027 40.800 0.125 0.000 1.040 54 D HN 0.482 nan 8.370 nan 0.000 0.480 55 D N 0.443 120.702 120.400 -0.236 0.000 3.667 55 D HA -0.223 4.417 4.640 -0.000 0.000 0.252 55 D C 0.628 176.502 176.300 -0.709 0.000 1.035 55 D CA 0.123 53.854 54.000 -0.448 0.000 1.062 55 D CB -1.373 39.281 40.800 -0.243 0.000 0.948 55 D HN 0.372 nan 8.370 nan 0.000 0.418 56 Y N -0.269 119.419 120.300 -1.020 0.000 2.616 56 Y HA 0.214 4.763 4.550 -0.000 0.000 0.296 56 Y C 1.934 177.263 175.900 -0.952 0.000 1.154 56 Y CA 0.577 57.478 58.100 -1.998 0.000 1.325 56 Y CB -0.448 36.819 38.460 -1.988 0.000 1.007 56 Y HN 0.134 nan 8.280 nan 0.000 0.542 57 S N 0.136 115.482 115.700 -0.590 0.000 2.603 57 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 57 S C 1.631 176.147 174.600 -0.140 0.000 0.972 57 S CA 1.325 59.371 58.200 -0.257 0.000 0.935 57 S CB -0.576 62.453 63.200 -0.285 0.000 0.769 57 S HN 0.800 nan 8.310 nan 0.000 0.536 58 T N -2.934 111.536 114.554 -0.139 0.000 3.040 58 T HA 0.196 4.546 4.350 -0.000 0.000 0.266 58 T C -0.005 174.814 174.700 0.198 0.000 1.005 58 T CA -0.601 61.513 62.100 0.023 0.000 0.906 58 T CB -0.080 68.806 68.868 0.029 0.000 1.082 58 T HN 0.124 nan 8.240 nan 0.000 0.531 59 W N 4.556 125.857 121.300 0.002 0.000 2.158 59 W HA 0.411 5.071 4.660 -0.000 0.000 0.339 59 W C 0.383 176.890 176.519 -0.020 0.000 1.294 59 W CA -1.550 55.790 57.345 -0.008 0.000 1.231 59 W CB -0.039 29.424 29.460 0.004 0.000 1.143 59 W HN 0.379 nan 8.180 nan 0.000 0.571 60 D N 0.337 120.837 120.400 0.167 0.000 2.363 60 D HA 0.014 4.654 4.640 -0.000 0.000 0.240 60 D C 1.112 177.415 176.300 0.006 0.000 1.236 60 D CA -0.471 53.553 54.000 0.041 0.000 0.927 60 D CB 0.718 41.509 40.800 -0.014 0.000 1.150 60 D HN 0.192 nan 8.370 nan 0.000 0.458 61 I N 1.161 121.650 120.570 -0.135 0.000 2.208 61 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 61 I C 1.777 177.828 176.117 -0.110 0.000 1.097 61 I CA 1.341 62.523 61.300 -0.197 0.000 1.363 61 I CB -0.146 37.482 38.000 -0.619 0.000 1.051 61 I HN 0.470 nan 8.210 nan 0.000 0.413 62 V N 0.826 120.654 119.914 -0.143 0.000 2.295 62 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 62 V C 2.592 178.593 176.094 -0.156 0.000 1.049 62 V CA 2.371 64.588 62.300 -0.139 0.000 1.024 62 V CB -0.884 30.835 31.823 -0.173 0.000 0.648 62 V HN 0.469 nan 8.190 nan 0.000 0.447 63 K N 0.092 120.431 120.400 -0.101 0.000 2.057 63 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 63 K C 2.193 178.938 176.600 0.241 0.000 1.050 63 K CA 1.407 57.678 56.287 -0.026 0.000 0.935 63 K CB -0.322 32.077 32.500 -0.168 0.000 0.715 63 K HN 0.417 nan 8.250 nan 0.000 0.439 64 A N 0.473 123.457 122.820 0.274 0.000 1.972 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 64 A C 2.112 179.841 177.584 0.241 0.000 1.169 64 A CA 2.121 54.355 52.037 0.329 0.000 0.635 64 A CB -0.863 18.267 19.000 0.217 0.000 0.810 64 A HN 0.415 nan 8.150 nan 0.000 0.446 65 T N -0.104 114.564 114.554 0.190 0.000 2.737 65 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 65 T C 2.078 176.887 174.700 0.182 0.000 1.038 65 T CA 1.673 63.910 62.100 0.228 0.000 1.144 65 T CB -0.268 68.784 68.868 0.307 0.000 0.866 65 T HN 0.632 nan 8.240 nan 0.000 0.434 66 Q N -0.142 119.707 119.800 0.082 0.000 2.096 66 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 66 Q C 1.566 177.499 176.000 -0.112 0.000 0.982 66 Q CA 1.651 57.425 55.803 -0.049 0.000 0.850 66 Q CB -0.271 28.288 28.738 -0.297 0.000 0.901 66 Q HN 0.615 nan 8.270 nan 0.000 0.422 67 Y N -0.781 119.567 120.300 0.080 0.000 2.490 67 Y HA 0.178 4.728 4.550 -0.000 0.000 0.281 67 Y C 1.285 177.219 175.900 0.058 0.000 1.174 67 Y CA 0.421 58.583 58.100 0.104 0.000 1.295 67 Y CB 0.526 39.137 38.460 0.252 0.000 1.062 67 Y HN 0.204 nan 8.280 nan 0.000 0.522 68 G N 0.979 109.876 108.800 0.161 0.000 2.221 68 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 68 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 68 G C -0.131 174.805 174.900 0.061 0.000 1.041 68 G CA -0.015 45.144 45.100 0.098 0.000 0.807 68 G HN 0.194 nan 8.290 nan 0.000 0.502 69 I N 1.114 121.720 120.570 0.060 0.000 2.213 69 I HA 0.181 4.351 4.170 -0.000 0.000 0.295 69 I C 1.602 177.732 176.117 0.023 0.000 1.172 69 I CA -1.135 60.138 61.300 -0.046 0.000 1.443 69 I CB -1.237 36.694 38.000 -0.114 0.000 1.491 69 I HN 0.280 nan 8.210 nan 0.000 0.652 70 Y N 4.927 125.172 120.300 -0.092 0.000 2.002 70 Y HA -0.325 4.224 4.550 -0.000 0.000 0.268 70 Y C 2.254 178.079 175.900 -0.125 0.000 1.177 70 Y CA 2.231 60.258 58.100 -0.123 0.000 1.111 70 Y CB 0.316 38.690 38.460 -0.143 0.000 0.952 70 Y HN 0.446 nan 8.280 nan 0.000 0.491 71 E N -0.191 120.010 120.200 0.002 0.000 2.171 71 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 71 E C 2.267 178.810 176.600 -0.095 0.000 0.997 71 E CA 1.479 57.835 56.400 -0.072 0.000 0.810 71 E CB -0.393 29.321 29.700 0.024 0.000 0.738 71 E HN 0.331 nan 8.360 nan 0.000 0.467 72 R N 0.591 121.065 120.500 -0.042 0.000 2.115 72 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 72 R C 2.227 178.512 176.300 -0.024 0.000 1.100 72 R CA 1.278 57.373 56.100 -0.009 0.000 0.980 72 R CB -0.848 29.478 30.300 0.044 0.000 0.875 72 R HN 0.149 nan 8.270 nan 0.000 0.445 73 C N -0.230 119.032 119.300 -0.064 0.000 2.466 73 C HA 0.113 4.573 4.460 -0.000 0.000 0.278 73 C C 2.644 177.613 174.990 -0.035 0.000 1.288 73 C CA 0.867 59.880 59.018 -0.007 0.000 1.722 73 C CB -0.843 26.908 27.740 0.018 0.000 2.017 73 C HN 0.569 nan 8.230 nan 0.000 0.488 74 R N 1.431 121.742 120.500 -0.315 0.000 2.073 74 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 74 R C 2.210 178.470 176.300 -0.068 0.000 1.134 74 R CA 1.971 57.857 56.100 -0.357 0.000 0.952 74 R CB -0.480 29.402 30.300 -0.697 0.000 0.850 74 R HN 0.662 nan 8.270 nan 0.000 0.433 75 E N 0.432 120.589 120.200 -0.072 0.000 2.070 75 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 75 E C 1.998 178.622 176.600 0.040 0.000 1.004 75 E CA 1.714 58.109 56.400 -0.008 0.000 0.805 75 E CB -0.126 29.566 29.700 -0.014 0.000 0.744 75 E HN 0.448 nan 8.360 nan 0.000 0.451 76 L N 0.576 121.829 121.223 0.050 0.000 2.109 76 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 76 L C 2.708 179.673 176.870 0.158 0.000 1.086 76 L CA 0.963 55.853 54.840 0.083 0.000 0.760 76 L CB -0.404 41.674 42.059 0.031 0.000 0.910 76 L HN 0.231 nan 8.230 nan 0.000 0.437 77 V N -3.195 116.837 119.914 0.195 0.000 2.453 77 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 77 V C 2.013 178.215 176.094 0.180 0.000 1.048 77 V CA 1.340 63.789 62.300 0.249 0.000 1.049 77 V CB -0.696 31.333 31.823 0.343 0.000 0.672 77 V HN 0.415 nan 8.190 nan 0.000 0.457 78 E N 1.525 121.822 120.200 0.160 0.000 2.150 78 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 78 E C 2.194 178.845 176.600 0.084 0.000 0.985 78 E CA 1.251 57.720 56.400 0.115 0.000 0.814 78 E CB -0.315 29.442 29.700 0.096 0.000 0.752 78 E HN 0.712 nan 8.360 nan 0.000 0.466 79 A N 0.139 123.011 122.820 0.087 0.000 2.235 79 A HA 0.190 4.510 4.320 -0.000 0.000 0.208 79 A C 1.632 179.261 177.584 0.075 0.000 1.172 79 A CA 1.024 53.104 52.037 0.071 0.000 0.786 79 A CB -0.089 18.952 19.000 0.068 0.000 0.804 79 A HN 0.366 nan 8.150 nan 0.000 0.479 80 G N -2.801 106.051 108.800 0.087 0.000 2.260 80 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.179 80 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.179 80 G C 0.008 174.944 174.900 0.060 0.000 1.002 80 G CA -0.058 45.079 45.100 0.060 0.000 0.677 80 G HN 0.455 nan 8.290 nan 0.000 0.486 81 Y N 2.995 123.306 120.300 0.019 0.000 2.496 81 Y HA 0.455 5.005 4.550 0.000 0.000 0.334 81 Y C 0.352 176.243 175.900 -0.014 0.000 1.080 81 Y CA -0.287 57.818 58.100 0.007 0.000 1.355 81 Y CB 0.697 39.169 38.460 0.020 0.000 1.193 81 Y HN 0.126 nan 8.280 nan 0.000 0.523 82 D N 5.259 125.394 120.400 -0.441 0.000 2.343 82 D HA 0.014 4.654 4.640 -0.000 0.000 0.255 82 D C 1.075 177.261 176.300 -0.190 0.000 1.187 82 D CA 0.087 53.932 54.000 -0.258 0.000 0.875 82 D CB 1.378 42.018 40.800 -0.266 0.000 1.136 82 D HN 0.620 nan 8.370 nan 0.000 0.469 83 V N 2.574 122.444 119.914 -0.073 0.000 3.305 83 V HA -0.034 4.086 4.120 -0.000 0.000 0.269 83 V C 1.644 177.668 176.094 -0.117 0.000 1.157 83 V CA 0.905 63.138 62.300 -0.111 0.000 1.157 83 V CB -0.553 31.148 31.823 -0.202 0.000 0.772 83 V HN 0.409 nan 8.190 nan 0.000 0.498 84 R N -0.048 120.388 120.500 -0.107 0.000 2.265 84 R HA 0.207 4.547 4.340 -0.000 0.000 0.194 84 R C 1.257 177.511 176.300 -0.077 0.000 0.931 84 R CA -0.062 55.985 56.100 -0.088 0.000 1.032 84 R CB 0.064 30.313 30.300 -0.086 0.000 0.980 84 R HN 0.622 nan 8.270 nan 0.000 0.497 85 Q N 2.518 122.254 119.800 -0.107 0.000 2.244 85 Q HA 0.092 4.432 4.340 -0.000 0.000 0.278 85 Q C -2.282 173.722 176.000 0.008 0.000 1.093 85 Q CA -1.616 54.127 55.803 -0.100 0.000 0.916 85 Q CB 0.749 29.328 28.738 -0.265 0.000 1.159 85 Q HN -0.090 nan 8.270 nan 0.000 0.384 86 P HA 0.079 nan 4.420 nan 0.000 0.276 86 P C -1.244 176.102 177.300 0.077 0.000 1.252 86 P CA -0.441 62.673 63.100 0.023 0.000 0.802 86 P CB 0.711 32.397 31.700 -0.023 0.000 1.035 87 D N -0.969 119.498 120.400 0.110 0.000 2.511 87 D HA 0.319 4.959 4.640 -0.000 0.000 0.276 87 D C 1.454 177.812 176.300 0.097 0.000 1.220 87 D CA -0.524 53.562 54.000 0.143 0.000 1.077 87 D CB -0.381 40.559 40.800 0.232 0.000 1.126 87 D HN 0.185 nan 8.370 nan 0.000 0.583 88 K N -0.969 119.490 120.400 0.099 0.000 2.074 88 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 88 K C 2.213 178.854 176.600 0.069 0.000 1.048 88 K CA 2.496 58.826 56.287 0.072 0.000 0.926 88 K CB -1.958 30.582 32.500 0.068 0.000 0.713 88 K HN 0.686 nan 8.250 nan 0.000 0.444 89 E N 0.748 121.009 120.200 0.102 0.000 2.511 89 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 89 E C 0.920 177.538 176.600 0.030 0.000 1.066 89 E CA 0.509 56.962 56.400 0.089 0.000 0.871 89 E CB -0.538 29.259 29.700 0.161 0.000 0.863 89 E HN 0.607 nan 8.360 nan 0.000 0.520 90 N N -0.725 117.981 118.700 0.010 0.000 2.815 90 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 90 N C -0.696 174.709 175.510 -0.175 0.000 1.110 90 N CA 0.849 53.866 53.050 -0.054 0.000 0.699 90 N CB -1.808 36.648 38.487 -0.052 0.000 1.040 90 N HN 0.292 nan 8.380 nan 0.000 0.555 91 V N 1.181 120.990 119.914 -0.175 0.000 2.513 91 V HA 0.549 4.669 4.120 -0.000 0.000 0.299 91 V C 1.076 177.010 176.094 -0.266 0.000 1.035 91 V CA -0.179 61.832 62.300 -0.482 0.000 0.889 91 V CB 1.758 33.230 31.823 -0.586 0.000 0.988 91 V HN 0.378 nan 8.190 nan 0.000 0.440 92 T N 1.605 115.989 114.554 -0.283 0.000 2.902 92 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 92 T C 1.142 175.862 174.700 0.033 0.000 0.992 92 T CA -0.665 61.425 62.100 -0.017 0.000 1.015 92 T CB 0.995 69.891 68.868 0.047 0.000 1.044 92 T HN 0.341 nan 8.240 nan 0.000 0.520 93 L N 0.673 121.939 121.223 0.072 0.000 2.127 93 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 93 L C 2.689 179.660 176.870 0.168 0.000 1.089 93 L CA 0.980 55.893 54.840 0.121 0.000 0.757 93 L CB -0.687 41.202 42.059 -0.284 0.000 0.899 93 L HN 0.660 nan 8.230 nan 0.000 0.434 94 L N -0.838 120.414 121.223 0.049 0.000 2.131 94 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 94 L C 2.577 179.401 176.870 -0.077 0.000 1.092 94 L CA 1.329 56.202 54.840 0.055 0.000 0.759 94 L CB -0.362 41.654 42.059 -0.072 0.000 0.903 94 L HN 0.349 nan 8.230 nan 0.000 0.435 95 H N -2.066 116.820 119.070 -0.307 0.000 2.326 95 H HA -0.185 4.371 4.556 -0.000 0.000 0.301 95 H C 1.866 177.053 175.328 -0.236 0.000 1.081 95 H CA 2.452 58.118 56.048 -0.636 0.000 1.334 95 H CB -0.258 28.618 29.762 -1.476 0.000 1.385 95 H HN 0.332 nan 8.280 nan 0.000 0.504 96 W N 0.507 121.904 121.300 0.162 0.000 2.363 96 W HA -0.108 4.552 4.660 0.000 0.000 0.296 96 W C 2.740 179.383 176.519 0.207 0.000 1.212 96 W CA 0.701 58.189 57.345 0.238 0.000 1.260 96 W CB -0.100 29.465 29.460 0.174 0.000 1.131 96 W HN 0.180 nan 8.180 nan 0.000 0.530 97 A N 0.483 123.550 122.820 0.412 0.000 1.898 97 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 97 A C 2.036 179.745 177.584 0.207 0.000 1.181 97 A CA 2.034 54.249 52.037 0.297 0.000 0.620 97 A CB -1.213 17.975 19.000 0.313 0.000 0.819 97 A HN 0.183 nan 8.150 nan 0.000 0.442 98 A N -0.238 122.695 122.820 0.187 0.000 1.877 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 98 A C 2.175 179.907 177.584 0.247 0.000 1.186 98 A CA 1.511 53.643 52.037 0.158 0.000 0.620 98 A CB -0.580 18.477 19.000 0.095 0.000 0.822 98 A HN 0.576 nan 8.150 nan 0.000 0.443 99 I N -0.539 120.246 120.570 0.358 0.000 2.493 99 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 99 I C 0.868 177.196 176.117 0.352 0.000 1.160 99 I CA 1.023 62.552 61.300 0.382 0.000 1.445 99 I CB -0.099 38.167 38.000 0.443 0.000 1.086 99 I HN 0.262 nan 8.210 nan 0.000 0.433 100 N N 1.665 120.523 118.700 0.263 0.000 2.276 100 N HA -0.017 4.723 4.740 -0.000 0.000 0.212 100 N C -0.053 175.436 175.510 -0.034 0.000 1.127 100 N CA 0.145 53.282 53.050 0.145 0.000 0.834 100 N CB -0.236 38.322 38.487 0.119 0.000 1.014 100 N HN 0.386 nan 8.380 nan 0.000 0.491 101 N N 1.331 119.924 118.700 -0.177 0.000 2.721 101 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 101 N C -0.932 174.480 175.510 -0.162 0.000 1.072 101 N CA 0.123 52.934 53.050 -0.398 0.000 0.710 101 N CB -0.242 37.740 38.487 -0.841 0.000 0.993 101 N HN 0.092 nan 8.380 nan 0.000 0.547 102 R N 1.425 121.902 120.500 -0.039 0.000 3.235 102 R HA 0.148 4.488 4.340 -0.000 0.000 0.232 102 R C 1.450 177.752 176.300 0.003 0.000 1.475 102 R CA -0.488 55.610 56.100 -0.002 0.000 1.405 102 R CB -0.174 30.163 30.300 0.061 0.000 1.266 102 R HN 0.342 nan 8.270 nan 0.000 0.650 103 I N 1.757 122.307 120.570 -0.033 0.000 2.151 103 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 103 I C 1.881 178.006 176.117 0.013 0.000 1.080 103 I CA 1.739 63.029 61.300 -0.017 0.000 1.339 103 I CB -0.705 37.263 38.000 -0.053 0.000 1.039 103 I HN 0.399 nan 8.210 nan 0.000 0.409 104 D N 1.080 121.466 120.400 -0.024 0.000 2.117 104 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 104 D C 2.218 178.599 176.300 0.135 0.000 0.987 104 D CA 1.325 55.309 54.000 -0.027 0.000 0.829 104 D CB -0.976 39.664 40.800 -0.265 0.000 0.961 104 D HN 0.340 nan 8.370 nan 0.000 0.460 105 L N 0.235 121.513 121.223 0.091 0.000 2.141 105 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 105 L C 2.755 179.524 176.870 -0.169 0.000 1.094 105 L CA 0.442 55.201 54.840 -0.135 0.000 0.763 105 L CB -0.155 41.767 42.059 -0.228 0.000 0.908 105 L HN -0.032 nan 8.230 nan 0.000 0.437 106 V N -0.027 119.910 119.914 0.040 0.000 2.343 106 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 106 V C 2.460 178.649 176.094 0.159 0.000 1.051 106 V CA 1.726 64.105 62.300 0.132 0.000 1.036 106 V CB -0.467 31.444 31.823 0.147 0.000 0.654 106 V HN 0.429 nan 8.190 nan 0.000 0.451 107 K N -0.964 119.553 120.400 0.196 0.000 2.025 107 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 107 K C 2.239 178.899 176.600 0.101 0.000 1.049 107 K CA 1.910 58.320 56.287 0.206 0.000 0.933 107 K CB -0.410 32.240 32.500 0.250 0.000 0.714 107 K HN 0.504 nan 8.250 nan 0.000 0.438 108 Y N 0.755 121.068 120.300 0.023 0.000 2.145 108 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 108 Y C 2.032 177.967 175.900 0.058 0.000 1.145 108 Y CA 1.524 59.628 58.100 0.007 0.000 1.148 108 Y CB -0.383 38.049 38.460 -0.047 0.000 0.981 108 Y HN 0.038 nan 8.280 nan 0.000 0.507 109 Y N -0.032 120.236 120.300 -0.053 0.000 2.224 109 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 109 Y C 2.558 178.342 175.900 -0.195 0.000 1.146 109 Y CA 1.130 59.138 58.100 -0.154 0.000 1.182 109 Y CB -1.017 37.447 38.460 0.005 0.000 0.983 109 Y HN 0.178 nan 8.280 nan 0.000 0.524 110 I N -0.424 120.135 120.570 -0.018 0.000 2.315 110 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 110 I C 2.357 178.350 176.117 -0.207 0.000 1.117 110 I CA 1.622 62.828 61.300 -0.157 0.000 1.404 110 I CB -0.544 37.257 38.000 -0.331 0.000 1.071 110 I HN 0.205 nan 8.210 nan 0.000 0.419 111 S N 0.333 115.905 115.700 -0.212 0.000 2.507 111 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 111 S C 1.721 176.207 174.600 -0.189 0.000 0.988 111 S CA 0.641 58.729 58.200 -0.187 0.000 0.944 111 S CB -0.111 63.011 63.200 -0.131 0.000 0.762 111 S HN 0.283 nan 8.310 nan 0.000 0.526 112 K N 0.557 120.819 120.400 -0.229 0.000 2.374 112 K HA 0.290 4.610 4.320 -0.000 0.000 0.196 112 K C 1.294 177.816 176.600 -0.130 0.000 1.023 112 K CA 0.622 56.787 56.287 -0.204 0.000 1.103 112 K CB 0.269 32.606 32.500 -0.272 0.000 0.848 112 K HN 0.590 nan 8.250 nan 0.000 0.528 113 G N 0.810 109.539 108.800 -0.119 0.000 2.184 113 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 113 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 113 G C 0.266 175.112 174.900 -0.090 0.000 0.995 113 G CA -0.064 44.978 45.100 -0.096 0.000 0.651 113 G HN 0.420 nan 8.290 nan 0.000 0.511 114 A N 1.287 124.054 122.820 -0.089 0.000 2.546 114 A HA 0.496 4.816 4.320 -0.000 0.000 0.243 114 A C 0.850 178.386 177.584 -0.080 0.000 1.063 114 A CA 0.251 52.240 52.037 -0.079 0.000 0.757 114 A CB 0.078 19.049 19.000 -0.050 0.000 0.991 114 A HN 0.685 nan 8.150 nan 0.000 0.503 115 I N 4.642 125.166 120.570 -0.078 0.000 2.436 115 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 115 I C 1.587 177.649 176.117 -0.093 0.000 1.083 115 I CA 0.193 61.447 61.300 -0.076 0.000 1.372 115 I CB 0.202 38.162 38.000 -0.066 0.000 1.408 115 I HN 0.509 nan 8.210 nan 0.000 0.516 116 V N 5.741 125.606 119.914 -0.083 0.000 2.252 116 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 116 V C 1.342 177.356 176.094 -0.133 0.000 1.056 116 V CA 1.853 64.102 62.300 -0.086 0.000 1.022 116 V CB -0.376 31.425 31.823 -0.036 0.000 0.641 116 V HN 0.684 nan 8.190 nan 0.000 0.445 117 D N -0.388 119.944 120.400 -0.114 0.000 2.395 117 D HA 0.124 4.764 4.640 -0.000 0.000 0.226 117 D C 0.744 176.967 176.300 -0.129 0.000 1.146 117 D CA -0.054 53.861 54.000 -0.142 0.000 0.830 117 D CB 0.090 40.826 40.800 -0.107 0.000 0.958 117 D HN 0.414 nan 8.370 nan 0.000 0.501 118 Q N 1.052 120.779 119.800 -0.122 0.000 2.247 118 Q HA 0.033 4.373 4.340 -0.000 0.000 0.288 118 Q C -0.382 175.611 176.000 -0.011 0.000 1.079 118 Q CA 0.309 56.075 55.803 -0.061 0.000 0.932 118 Q CB 0.350 29.062 28.738 -0.044 0.000 1.133 118 Q HN 0.242 nan 8.270 nan 0.000 0.377 119 L N 3.749 124.973 121.223 0.002 0.000 2.380 119 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 119 L C 0.779 177.644 176.870 -0.010 0.000 1.138 119 L CA 0.151 55.009 54.840 0.030 0.000 0.832 119 L CB 0.770 42.843 42.059 0.023 0.000 1.124 119 L HN 0.832 nan 8.230 nan 0.000 0.454 120 G N 0.625 109.377 108.800 -0.081 0.000 2.649 120 G HA2 0.620 4.580 3.960 -0.000 0.000 0.290 120 G HA3 0.620 4.580 3.960 -0.000 0.000 0.290 120 G C -0.610 174.131 174.900 -0.264 0.000 1.426 120 G CA -0.176 44.721 45.100 -0.338 0.000 0.794 120 G HN 0.928 nan 8.290 nan 0.000 0.483 121 G N -0.379 108.287 108.800 -0.222 0.000 2.787 121 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.685 121 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.685 121 G C 0.338 175.266 174.900 0.045 0.000 1.437 121 G CA 0.497 45.595 45.100 -0.003 0.000 0.872 121 G HN 0.875 nan 8.290 nan 0.000 0.566 122 D N -0.100 120.340 120.400 0.067 0.000 2.158 122 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 122 D C 2.435 178.771 176.300 0.059 0.000 0.995 122 D CA 1.582 55.613 54.000 0.051 0.000 0.846 122 D CB -0.015 40.812 40.800 0.046 0.000 0.941 122 D HN 0.396 nan 8.370 nan 0.000 0.456 123 L N -0.101 121.175 121.223 0.089 0.000 2.627 123 L HA 0.094 4.434 4.340 -0.000 0.000 0.233 123 L C -0.261 176.678 176.870 0.115 0.000 1.144 123 L CA -0.202 54.693 54.840 0.092 0.000 0.892 123 L CB -0.615 41.502 42.059 0.096 0.000 1.039 123 L HN 0.001 nan 8.230 nan 0.000 0.442 124 N N 0.537 119.299 118.700 0.102 0.000 2.614 124 N HA -0.172 4.568 4.740 -0.000 0.000 0.276 124 N C -0.832 174.782 175.510 0.174 0.000 1.119 124 N CA 0.704 53.811 53.050 0.095 0.000 0.742 124 N CB -0.503 38.026 38.487 0.070 0.000 0.900 124 N HN 0.218 nan 8.380 nan 0.000 0.549 125 S N -1.037 114.804 115.700 0.236 0.000 2.634 125 S HA 0.754 5.223 4.470 -0.000 0.000 0.296 125 S C 0.408 175.142 174.600 0.224 0.000 1.104 125 S CA -0.673 57.767 58.200 0.400 0.000 0.920 125 S CB 1.862 65.418 63.200 0.592 0.000 1.111 125 S HN 0.413 nan 8.310 nan 0.000 0.493 126 T N -1.178 113.386 114.554 0.018 0.000 2.881 126 T HA 0.437 4.787 4.350 -0.000 0.000 0.278 126 T C -2.327 172.124 174.700 -0.414 0.000 0.982 126 T CA -1.932 60.007 62.100 -0.269 0.000 0.989 126 T CB 0.588 69.201 68.868 -0.425 0.000 1.058 126 T HN 0.151 nan 8.240 nan 0.000 0.529 127 P HA -0.036 nan 4.420 nan 0.000 0.218 127 P C 1.591 178.809 177.300 -0.137 0.000 1.148 127 P CA 0.299 63.048 63.100 -0.585 0.000 0.822 127 P CB -0.028 31.347 31.700 -0.542 0.000 0.784 128 L N -1.185 119.964 121.223 -0.123 0.000 2.093 128 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 128 L C 2.175 179.133 176.870 0.147 0.000 1.085 128 L CA 1.929 56.770 54.840 0.001 0.000 0.755 128 L CB -1.421 40.615 42.059 -0.039 0.000 0.904 128 L HN 0.092 nan 8.230 nan 0.000 0.435 129 H N -2.705 116.432 119.070 0.112 0.000 2.352 129 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 129 H C 1.792 177.269 175.328 0.250 0.000 1.097 129 H CA 1.420 57.575 56.048 0.178 0.000 1.311 129 H CB -0.103 29.789 29.762 0.217 0.000 1.377 129 H HN 0.396 nan 8.280 nan 0.000 0.504 130 W N 0.720 122.078 121.300 0.097 0.000 2.379 130 W HA -0.055 4.604 4.660 -0.000 0.000 0.307 130 W C 2.826 179.333 176.519 -0.020 0.000 1.200 130 W CA 1.165 58.520 57.345 0.017 0.000 1.297 130 W CB -0.892 28.578 29.460 0.017 0.000 1.140 130 W HN 0.160 nan 8.180 nan 0.000 0.507 131 A N -0.403 122.562 122.820 0.242 0.000 1.902 131 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 131 A C 1.969 179.562 177.584 0.016 0.000 1.181 131 A CA 2.566 54.688 52.037 0.141 0.000 0.623 131 A CB -1.254 17.823 19.000 0.129 0.000 0.818 131 A HN 0.237 nan 8.150 nan 0.000 0.443 132 T N -0.347 114.240 114.554 0.056 0.000 2.746 132 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 132 T C 2.059 176.735 174.700 -0.040 0.000 1.039 132 T CA 1.613 63.730 62.100 0.028 0.000 1.142 132 T CB -0.246 68.698 68.868 0.126 0.000 0.866 132 T HN 0.513 nan 8.240 nan 0.000 0.444 133 R N 0.668 121.117 120.500 -0.084 0.000 2.091 133 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 133 R C 2.624 178.680 176.300 -0.406 0.000 1.136 133 R CA 1.036 56.938 56.100 -0.331 0.000 0.959 133 R CB -0.139 29.881 30.300 -0.468 0.000 0.856 133 R HN 0.250 nan 8.270 nan 0.000 0.437 134 Q N -0.616 118.945 119.800 -0.399 0.000 2.435 134 Q HA 0.013 4.353 4.340 -0.000 0.000 0.207 134 Q C 0.831 176.380 176.000 -0.751 0.000 0.956 134 Q CA 1.035 56.532 55.803 -0.510 0.000 0.917 134 Q CB 0.680 29.086 28.738 -0.554 0.000 0.997 134 Q HN 0.617 nan 8.270 nan 0.000 0.497 135 G N 0.988 109.215 108.800 -0.956 0.000 2.160 135 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 135 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 135 G C -0.451 174.143 174.900 -0.511 0.000 1.022 135 G CA 0.099 44.459 45.100 -1.233 0.000 0.741 135 G HN 0.540 nan 8.290 nan 0.000 0.508 136 H N -0.247 118.671 119.070 -0.253 0.000 2.908 136 H HA 0.374 4.930 4.556 -0.000 0.000 0.269 136 H C 1.617 176.869 175.328 -0.128 0.000 1.303 136 H CA -0.541 55.419 56.048 -0.145 0.000 1.341 136 H CB 1.020 30.728 29.762 -0.089 0.000 1.519 136 H HN 0.207 nan 8.280 nan 0.000 0.505 137 L N 2.030 123.241 121.223 -0.021 0.000 2.012 137 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 137 L C 1.964 178.750 176.870 -0.139 0.000 1.073 137 L CA 1.703 56.488 54.840 -0.091 0.000 0.748 137 L CB -0.447 41.550 42.059 -0.103 0.000 0.891 137 L HN 0.409 nan 8.230 nan 0.000 0.431 138 S N -0.849 114.786 115.700 -0.109 0.000 2.400 138 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 138 S C 1.866 176.400 174.600 -0.110 0.000 1.025 138 S CA 1.724 59.846 58.200 -0.130 0.000 0.993 138 S CB -0.382 62.755 63.200 -0.105 0.000 0.808 138 S HN 0.538 nan 8.310 nan 0.000 0.478 139 M N 1.384 120.946 119.600 -0.063 0.000 2.156 139 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 139 M C 1.850 178.137 176.300 -0.022 0.000 1.067 139 M CA 1.330 56.611 55.300 -0.032 0.000 1.131 139 M CB -0.655 31.954 32.600 0.015 0.000 1.368 139 M HN 0.089 nan 8.290 nan 0.000 0.416 140 V N -0.619 119.283 119.914 -0.020 0.000 2.332 140 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 140 V C 2.368 178.453 176.094 -0.014 0.000 1.055 140 V CA 1.745 64.047 62.300 0.003 0.000 1.038 140 V CB -0.875 30.959 31.823 0.018 0.000 0.651 140 V HN 0.390 nan 8.190 nan 0.000 0.450 141 V N -0.406 119.434 119.914 -0.124 0.000 2.307 141 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 141 V C 2.429 178.463 176.094 -0.100 0.000 1.045 141 V CA 2.235 64.449 62.300 -0.144 0.000 1.024 141 V CB -0.651 30.971 31.823 -0.335 0.000 0.651 141 V HN 0.562 nan 8.190 nan 0.000 0.449 142 Q N 0.283 120.002 119.800 -0.134 0.000 2.020 142 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 142 Q C 2.058 177.928 176.000 -0.216 0.000 0.982 142 Q CA 1.987 57.664 55.803 -0.210 0.000 0.838 142 Q CB -0.576 28.075 28.738 -0.146 0.000 0.899 142 Q HN 0.591 nan 8.270 nan 0.000 0.423 143 L N -0.533 120.657 121.223 -0.054 0.000 2.012 143 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 143 L C 2.604 179.491 176.870 0.030 0.000 1.073 143 L CA 1.651 56.512 54.840 0.035 0.000 0.748 143 L CB -0.476 41.603 42.059 0.034 0.000 0.891 143 L HN 0.372 nan 8.230 nan 0.000 0.431 144 M N -0.578 119.032 119.600 0.016 0.000 2.202 144 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 144 M C 2.119 178.425 176.300 0.011 0.000 1.063 144 M CA 1.475 56.797 55.300 0.038 0.000 1.097 144 M CB -0.258 32.395 32.600 0.089 0.000 1.382 144 M HN -0.009 nan 8.290 nan 0.000 0.413 145 K N -0.161 120.193 120.400 -0.076 0.000 2.515 145 K HA -0.088 4.232 4.320 -0.000 0.000 0.196 145 K C 0.442 176.979 176.600 -0.105 0.000 1.038 145 K CA 1.148 57.350 56.287 -0.142 0.000 0.967 145 K CB -0.142 32.185 32.500 -0.289 0.000 0.780 145 K HN 0.470 nan 8.250 nan 0.000 0.483 146 Y N -1.693 118.613 120.300 0.010 0.000 2.660 146 Y HA 0.212 4.762 4.550 -0.000 0.000 0.254 146 Y C 1.075 176.970 175.900 -0.007 0.000 1.176 146 Y CA -0.349 57.751 58.100 0.000 0.000 1.195 146 Y CB 1.359 39.817 38.460 -0.003 0.000 1.190 146 Y HN 0.199 nan 8.280 nan 0.000 0.535 147 G N 0.622 109.501 108.800 0.131 0.000 2.176 147 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 147 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 147 G C 0.217 175.142 174.900 0.041 0.000 0.986 147 G CA -0.170 44.971 45.100 0.069 0.000 0.643 147 G HN 0.474 nan 8.290 nan 0.000 0.522 148 A N 0.419 123.266 122.820 0.046 0.000 2.491 148 A HA 0.497 4.817 4.320 -0.000 0.000 0.261 148 A C 0.239 177.826 177.584 0.005 0.000 1.101 148 A CA 0.880 52.922 52.037 0.009 0.000 0.772 148 A CB 0.241 19.247 19.000 0.010 0.000 1.043 148 A HN 0.601 nan 8.150 nan 0.000 0.501 149 D N 3.848 124.240 120.400 -0.013 0.000 2.380 149 D HA 0.326 4.966 4.640 -0.000 0.000 0.230 149 D C -1.198 175.111 176.300 0.014 0.000 1.154 149 D CA -1.832 52.169 54.000 0.002 0.000 0.859 149 D CB 1.049 41.850 40.800 0.002 0.000 1.045 149 D HN 0.254 nan 8.370 nan 0.000 0.495 150 P HA -0.121 nan 4.420 nan 0.000 0.230 150 P C 0.791 178.165 177.300 0.123 0.000 1.158 150 P CA 0.545 63.697 63.100 0.087 0.000 0.769 150 P CB 0.155 31.899 31.700 0.073 0.000 0.807 151 S N -1.215 114.541 115.700 0.092 0.000 2.527 151 S HA 0.046 4.516 4.470 -0.000 0.000 0.222 151 S C 1.118 175.805 174.600 0.144 0.000 0.985 151 S CA -0.234 58.032 58.200 0.109 0.000 0.921 151 S CB -1.087 62.154 63.200 0.068 0.000 0.772 151 S HN 0.041 nan 8.310 nan 0.000 0.529 152 L N 1.193 122.505 121.223 0.149 0.000 2.483 152 L HA 0.280 4.619 4.340 -0.000 0.000 0.277 152 L C 0.206 177.259 176.870 0.305 0.000 1.248 152 L CA 0.137 55.079 54.840 0.169 0.000 0.825 152 L CB 0.182 42.281 42.059 0.066 0.000 1.096 152 L HN 0.267 nan 8.230 nan 0.000 0.512 153 I N 0.129 120.848 120.570 0.247 0.000 2.474 153 I HA 0.191 4.361 4.170 -0.000 0.000 0.294 153 I C -0.478 175.774 176.117 0.225 0.000 1.005 153 I CA -0.779 60.630 61.300 0.181 0.000 1.113 153 I CB 1.969 40.021 38.000 0.088 0.000 1.289 153 I HN 0.651 nan 8.210 nan 0.000 0.436 154 D N 3.475 123.906 120.400 0.052 0.000 2.511 154 D HA 0.189 4.829 4.640 -0.000 0.000 0.276 154 D C 1.284 177.618 176.300 0.055 0.000 1.220 154 D CA -0.546 53.502 54.000 0.080 0.000 1.077 154 D CB 0.421 41.178 40.800 -0.072 0.000 1.126 154 D HN 0.564 nan 8.370 nan 0.000 0.583 155 G N -1.639 107.199 108.800 0.064 0.000 2.916 155 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.205 155 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.205 155 G C 0.483 175.399 174.900 0.027 0.000 1.163 155 G CA 0.073 45.201 45.100 0.047 0.000 0.821 155 G HN 0.555 nan 8.290 nan 0.000 0.515 156 E N -1.323 118.882 120.200 0.008 0.000 2.676 156 E HA 0.281 4.631 4.350 -0.000 0.000 0.222 156 E C 1.544 178.146 176.600 0.002 0.000 0.968 156 E CA 0.131 56.534 56.400 0.005 0.000 1.090 156 E CB 0.773 30.465 29.700 -0.014 0.000 1.066 156 E HN 0.263 nan 8.360 nan 0.000 0.496 157 G N 1.217 110.012 108.800 -0.007 0.000 2.184 157 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 157 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 157 G C 0.369 175.229 174.900 -0.066 0.000 0.975 157 G CA 0.276 45.365 45.100 -0.018 0.000 0.642 157 G HN 0.350 nan 8.290 nan 0.000 0.536 158 C N 1.164 120.414 119.300 -0.083 0.000 2.401 158 C HA 0.802 5.262 4.460 -0.000 0.000 0.365 158 C C 1.162 176.117 174.990 -0.059 0.000 1.250 158 C CA -0.162 58.784 59.018 -0.119 0.000 2.131 158 C CB 1.274 28.927 27.740 -0.146 0.000 2.445 158 C HN 0.520 nan 8.230 nan 0.000 0.550 159 S N 0.187 116.005 115.700 0.197 0.000 2.745 159 S HA 0.261 4.731 4.470 -0.000 0.000 0.292 159 S C 1.098 175.814 174.600 0.193 0.000 1.127 159 S CA -0.649 57.706 58.200 0.260 0.000 1.007 159 S CB 0.715 64.147 63.200 0.386 0.000 1.165 159 S HN 0.880 nan 8.310 nan 0.000 0.544 160 C N 0.744 120.161 119.300 0.195 0.000 2.432 160 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 160 C C 2.542 177.577 174.990 0.076 0.000 1.249 160 C CA 0.423 59.536 59.018 0.159 0.000 1.725 160 C CB -1.238 26.610 27.740 0.182 0.000 2.028 160 C HN 0.822 nan 8.230 nan 0.000 0.477 161 I N 0.012 120.575 120.570 -0.012 0.000 2.361 161 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 161 I C 2.300 178.325 176.117 -0.154 0.000 1.133 161 I CA 1.768 63.000 61.300 -0.115 0.000 1.413 161 I CB -0.247 37.617 38.000 -0.227 0.000 1.073 161 I HN 0.508 nan 8.210 nan 0.000 0.424 162 H N 0.183 119.270 119.070 0.029 0.000 2.395 162 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 162 H C 2.144 177.327 175.328 -0.243 0.000 1.070 162 H CA 1.497 57.525 56.048 -0.033 0.000 1.356 162 H CB -0.142 29.629 29.762 0.015 0.000 1.401 162 H HN 0.275 nan 8.280 nan 0.000 0.524 163 L N 0.014 121.221 121.223 -0.026 0.000 2.027 163 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 163 L C 2.720 179.679 176.870 0.147 0.000 1.074 163 L CA 0.904 55.754 54.840 0.018 0.000 0.745 163 L CB -0.517 41.605 42.059 0.105 0.000 0.898 163 L HN 0.351 nan 8.230 nan 0.000 0.433 164 A N -0.008 122.895 122.820 0.139 0.000 1.972 164 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 164 A C 2.485 180.125 177.584 0.093 0.000 1.169 164 A CA 1.756 53.910 52.037 0.195 0.000 0.635 164 A CB -0.578 18.514 19.000 0.154 0.000 0.810 164 A HN 0.421 nan 8.150 nan 0.000 0.446 165 A N 0.311 123.142 122.820 0.019 0.000 1.872 165 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 165 A C 2.187 179.723 177.584 -0.080 0.000 1.187 165 A CA 1.536 53.577 52.037 0.007 0.000 0.614 165 A CB -0.668 18.373 19.000 0.070 0.000 0.826 165 A HN 0.752 nan 8.150 nan 0.000 0.442 166 Q N -2.226 117.422 119.800 -0.254 0.000 2.364 166 Q HA -0.018 4.322 4.340 -0.000 0.000 0.207 166 Q C 0.659 176.288 176.000 -0.619 0.000 0.970 166 Q CA 1.166 56.685 55.803 -0.474 0.000 0.888 166 Q CB -0.309 27.850 28.738 -0.965 0.000 0.951 166 Q HN 0.530 nan 8.270 nan 0.000 0.469 167 F N 0.517 120.302 119.950 -0.275 0.000 2.641 167 F HA 0.408 4.935 4.527 -0.000 0.000 0.302 167 F C 1.241 176.675 175.800 -0.610 0.000 1.098 167 F CA 0.029 57.785 58.000 -0.408 0.000 1.318 167 F CB 0.863 39.628 39.000 -0.392 0.000 1.035 167 F HN 0.217 nan 8.300 nan 0.000 0.551 168 G N 0.498 109.149 108.800 -0.249 0.000 2.249 168 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 168 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 168 G C -0.061 174.740 174.900 -0.165 0.000 1.036 168 G CA -0.050 44.942 45.100 -0.181 0.000 0.824 168 G HN 0.436 nan 8.290 nan 0.000 0.504 169 H N 0.755 119.868 119.070 0.071 0.000 2.882 169 H HA 0.315 4.871 4.556 -0.000 0.000 0.258 169 H C 1.768 177.133 175.328 0.062 0.000 1.579 169 H CA 0.407 56.488 56.048 0.055 0.000 1.340 169 H CB 0.222 30.013 29.762 0.047 0.000 1.645 169 H HN 0.218 nan 8.280 nan 0.000 0.541 170 T N 1.218 115.863 114.554 0.151 0.000 2.684 170 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 170 T C 2.286 177.072 174.700 0.143 0.000 1.036 170 T CA 2.033 64.210 62.100 0.129 0.000 1.148 170 T CB 0.015 68.942 68.868 0.097 0.000 0.863 170 T HN 0.631 nan 8.240 nan 0.000 0.436 171 S N 1.395 117.172 115.700 0.127 0.000 2.400 171 S HA -0.054 4.416 4.470 -0.000 0.000 0.232 171 S C 2.064 176.743 174.600 0.132 0.000 1.025 171 S CA 0.959 59.227 58.200 0.113 0.000 0.993 171 S CB -0.778 62.463 63.200 0.069 0.000 0.808 171 S HN 0.534 nan 8.310 nan 0.000 0.478 172 I N 1.026 121.675 120.570 0.133 0.000 2.406 172 I HA -0.056 4.114 4.170 -0.000 0.000 0.249 172 I C 2.409 178.624 176.117 0.162 0.000 1.122 172 I CA 0.600 61.986 61.300 0.144 0.000 1.431 172 I CB -0.422 37.647 38.000 0.115 0.000 1.087 172 I HN 0.195 nan 8.210 nan 0.000 0.424 173 V N 1.410 121.411 119.914 0.145 0.000 2.287 173 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 173 V C 2.781 178.930 176.094 0.092 0.000 1.053 173 V CA 2.178 64.542 62.300 0.106 0.000 1.027 173 V CB -1.023 30.874 31.823 0.125 0.000 0.646 173 V HN 0.500 nan 8.190 nan 0.000 0.447 174 A N -1.223 121.706 122.820 0.182 0.000 1.902 174 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 174 A C 2.159 179.821 177.584 0.130 0.000 1.181 174 A CA 2.059 54.233 52.037 0.228 0.000 0.623 174 A CB -0.731 18.451 19.000 0.303 0.000 0.818 174 A HN 0.618 nan 8.150 nan 0.000 0.443 175 Y N 0.529 120.848 120.300 0.031 0.000 2.163 175 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 175 Y C 2.019 177.898 175.900 -0.035 0.000 1.136 175 Y CA 1.742 59.845 58.100 0.005 0.000 1.147 175 Y CB -0.335 38.132 38.460 0.012 0.000 0.987 175 Y HN 0.214 nan 8.280 nan 0.000 0.509 176 L N -0.473 120.747 121.223 -0.005 0.000 2.042 176 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 176 L C 2.405 179.154 176.870 -0.202 0.000 1.076 176 L CA 1.548 56.326 54.840 -0.104 0.000 0.749 176 L CB -0.634 41.415 42.059 -0.017 0.000 0.893 176 L HN 0.260 nan 8.230 nan 0.000 0.432 177 I N -0.080 120.340 120.570 -0.250 0.000 2.315 177 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 177 I C 2.665 178.572 176.117 -0.351 0.000 1.117 177 I CA 1.077 62.147 61.300 -0.384 0.000 1.404 177 I CB -0.370 37.175 38.000 -0.758 0.000 1.071 177 I HN 0.197 nan 8.210 nan 0.000 0.419 178 A N 0.071 122.709 122.820 -0.303 0.000 2.119 178 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 178 A C 2.063 179.499 177.584 -0.248 0.000 1.153 178 A CA 1.011 52.916 52.037 -0.219 0.000 0.692 178 A CB -0.127 18.792 19.000 -0.134 0.000 0.799 178 A HN 0.153 nan 8.150 nan 0.000 0.458 179 K N -1.346 118.855 120.400 -0.331 0.000 2.400 179 K HA 0.181 4.500 4.320 -0.000 0.000 0.194 179 K C 1.269 177.760 176.600 -0.182 0.000 1.033 179 K CA 0.919 57.023 56.287 -0.305 0.000 1.021 179 K CB 0.473 32.725 32.500 -0.412 0.000 0.808 179 K HN 0.609 nan 8.250 nan 0.000 0.505 180 G N -0.472 108.229 108.800 -0.166 0.000 3.134 180 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.195 180 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.195 180 G C 0.345 175.180 174.900 -0.107 0.000 1.054 180 G CA -0.011 45.021 45.100 -0.114 0.000 0.828 180 G HN 0.435 nan 8.290 nan 0.000 0.462 181 Q N 0.739 120.470 119.800 -0.116 0.000 2.431 181 Q HA 0.323 4.663 4.340 -0.000 0.000 0.349 181 Q C 0.131 176.065 176.000 -0.111 0.000 1.119 181 Q CA 1.368 57.112 55.803 -0.099 0.000 1.065 181 Q CB -0.203 28.470 28.738 -0.109 0.000 1.149 181 Q HN 0.839 nan 8.270 nan 0.000 0.403 182 D N 0.935 121.292 120.400 -0.071 0.000 2.317 182 D HA 0.408 5.048 4.640 -0.000 0.000 0.252 182 D C 1.217 177.478 176.300 -0.066 0.000 1.174 182 D CA 0.638 54.604 54.000 -0.057 0.000 0.866 182 D CB 0.993 41.783 40.800 -0.016 0.000 1.127 182 D HN 0.653 nan 8.370 nan 0.000 0.467 183 V N 3.913 123.783 119.914 -0.074 0.000 2.453 183 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 183 V C 1.534 177.629 176.094 0.002 0.000 1.068 183 V CA 2.057 64.327 62.300 -0.050 0.000 1.070 183 V CB -0.279 31.537 31.823 -0.012 0.000 0.664 183 V HN 0.630 nan 8.190 nan 0.000 0.461 184 D N -0.780 119.630 120.400 0.017 0.000 2.349 184 D HA 0.176 4.816 4.640 -0.000 0.000 0.214 184 D C 0.992 177.330 176.300 0.063 0.000 1.063 184 D CA -0.038 53.988 54.000 0.044 0.000 0.847 184 D CB 0.325 41.150 40.800 0.042 0.000 0.933 184 D HN 0.669 nan 8.370 nan 0.000 0.513 185 M N 1.374 121.005 119.600 0.052 0.000 2.286 185 M HA -0.065 4.415 4.480 -0.000 0.000 0.365 185 M C -0.406 176.050 176.300 0.262 0.000 1.443 185 M CA 0.788 56.153 55.300 0.108 0.000 0.951 185 M CB 0.247 32.886 32.600 0.065 0.000 1.961 185 M HN -0.193 nan 8.290 nan 0.000 0.468 186 M N 4.490 124.221 119.600 0.218 0.000 2.363 186 M HA 0.279 4.759 4.480 -0.000 0.000 0.343 186 M C -0.214 176.137 176.300 0.084 0.000 1.165 186 M CA -0.984 54.431 55.300 0.192 0.000 1.046 186 M CB 1.449 34.093 32.600 0.073 0.000 1.648 186 M HN 0.656 nan 8.290 nan 0.000 0.452 187 D N 1.358 121.650 120.400 -0.179 0.000 2.478 187 D HA 0.044 4.684 4.640 -0.000 0.000 0.269 187 D C 0.415 176.644 176.300 -0.118 0.000 1.232 187 D CA -0.391 53.406 54.000 -0.338 0.000 1.059 187 D CB 0.474 40.907 40.800 -0.612 0.000 1.104 187 D HN 0.391 nan 8.370 nan 0.000 0.566 188 Q N -0.604 119.146 119.800 -0.083 0.000 2.591 188 Q HA -0.003 4.337 4.340 -0.000 0.000 0.219 188 Q C 0.045 176.026 176.000 -0.032 0.000 0.981 188 Q CA 0.474 56.256 55.803 -0.035 0.000 0.945 188 Q CB -0.375 28.354 28.738 -0.015 0.000 0.985 188 Q HN 0.447 nan 8.270 nan 0.000 0.542 189 N N -1.233 117.436 118.700 -0.052 0.000 2.184 189 N HA 0.086 4.826 4.740 -0.000 0.000 0.206 189 N C 0.964 176.426 175.510 -0.080 0.000 1.151 189 N CA 0.747 53.762 53.050 -0.057 0.000 0.878 189 N CB 1.460 39.913 38.487 -0.057 0.000 1.014 189 N HN 0.300 nan 8.380 nan 0.000 0.512 190 G N 1.034 109.793 108.800 -0.068 0.000 2.179 190 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 190 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 190 G C 0.170 175.025 174.900 -0.075 0.000 0.977 190 G CA 0.062 45.132 45.100 -0.050 0.000 0.641 190 G HN 0.110 nan 8.290 nan 0.000 0.533 191 M N 1.072 120.576 119.600 -0.160 0.000 2.217 191 M HA 0.456 4.936 4.480 -0.000 0.000 0.354 191 M C 0.737 177.008 176.300 -0.049 0.000 1.225 191 M CA 0.279 55.405 55.300 -0.291 0.000 1.137 191 M CB 0.796 32.934 32.600 -0.769 0.000 1.576 191 M HN 0.172 nan 8.290 nan 0.000 0.461 192 T N 2.696 117.241 114.554 -0.014 0.000 2.952 192 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 192 T C -1.809 173.017 174.700 0.210 0.000 1.024 192 T CA -1.953 60.236 62.100 0.149 0.000 1.029 192 T CB 1.410 70.331 68.868 0.088 0.000 1.094 192 T HN 0.342 nan 8.240 nan 0.000 0.515 193 P HA -0.074 nan 4.420 nan 0.000 0.216 193 P C 1.479 178.884 177.300 0.174 0.000 1.150 193 P CA 0.550 63.760 63.100 0.184 0.000 0.843 193 P CB 0.092 31.816 31.700 0.040 0.000 0.787 194 L N -1.623 119.675 121.223 0.124 0.000 2.056 194 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 194 L C 2.255 179.191 176.870 0.109 0.000 1.078 194 L CA 1.871 56.779 54.840 0.113 0.000 0.749 194 L CB -1.026 41.094 42.059 0.102 0.000 0.901 194 L HN -0.094 nan 8.230 nan 0.000 0.433 195 M N -2.459 117.177 119.600 0.059 0.000 2.117 195 M HA -0.248 4.232 4.480 -0.000 0.000 0.262 195 M C 2.193 178.414 176.300 -0.132 0.000 1.065 195 M CA 2.152 57.436 55.300 -0.027 0.000 1.114 195 M CB -0.590 31.897 32.600 -0.188 0.000 1.361 195 M HN 0.324 nan 8.290 nan 0.000 0.408 196 W N 0.290 121.545 121.300 -0.075 0.000 2.353 196 W HA -0.179 4.481 4.660 -0.000 0.000 0.319 196 W C 2.794 179.270 176.519 -0.071 0.000 1.207 196 W CA 1.031 58.317 57.345 -0.099 0.000 1.291 196 W CB -0.444 28.968 29.460 -0.080 0.000 1.159 196 W HN 0.210 nan 8.180 nan 0.000 0.478 197 A N 0.460 123.411 122.820 0.218 0.000 1.917 197 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 197 A C 1.954 179.564 177.584 0.044 0.000 1.182 197 A CA 2.611 54.698 52.037 0.083 0.000 0.633 197 A CB -1.425 17.619 19.000 0.074 0.000 0.819 197 A HN 0.286 nan 8.150 nan 0.000 0.448 198 A N -2.214 120.663 122.820 0.094 0.000 1.972 198 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 198 A C 2.110 179.766 177.584 0.120 0.000 1.169 198 A CA 1.744 53.842 52.037 0.101 0.000 0.635 198 A CB -0.591 18.509 19.000 0.167 0.000 0.810 198 A HN 0.734 nan 8.150 nan 0.000 0.446 199 Y N -0.925 119.367 120.300 -0.013 0.000 2.503 199 Y HA 0.160 4.710 4.550 0.000 0.000 0.278 199 Y C 1.993 177.846 175.900 -0.079 0.000 1.111 199 Y CA 0.824 58.909 58.100 -0.025 0.000 1.270 199 Y CB 0.318 38.686 38.460 -0.153 0.000 1.063 199 Y HN 0.146 nan 8.280 nan 0.000 0.548 200 R N -0.508 119.898 120.500 -0.156 0.000 2.487 200 R HA 0.180 4.520 4.340 -0.000 0.000 0.272 200 R C 0.002 176.140 176.300 -0.270 0.000 0.928 200 R CA 0.815 56.750 56.100 -0.275 0.000 1.077 200 R CB 0.150 30.323 30.300 -0.213 0.000 1.265 200 R HN 0.271 nan 8.270 nan 0.000 0.537 201 T N -0.738 113.661 114.554 -0.258 0.000 2.864 201 T HA 0.313 4.662 4.350 -0.000 0.000 0.310 201 T C -0.208 174.352 174.700 -0.234 0.000 1.040 201 T CA -0.621 61.363 62.100 -0.194 0.000 0.977 201 T CB 0.826 69.633 68.868 -0.101 0.000 0.976 201 T HN 0.045 nan 8.240 nan 0.000 0.459 202 H N 3.803 122.842 119.070 -0.052 0.000 2.923 202 H HA 0.482 5.038 4.556 -0.000 0.000 0.251 202 H C 0.354 175.653 175.328 -0.048 0.000 1.741 202 H CA -0.134 55.882 56.048 -0.054 0.000 1.387 202 H CB -0.321 29.399 29.762 -0.070 0.000 1.740 202 H HN 0.905 nan 8.280 nan 0.000 0.544 203 S N -1.176 114.538 115.700 0.025 0.000 2.611 203 S HA 0.073 4.543 4.470 -0.000 0.000 0.270 203 S C 1.062 175.667 174.600 0.008 0.000 1.131 203 S CA -0.370 57.839 58.200 0.015 0.000 0.826 203 S CB 0.958 64.165 63.200 0.012 0.000 1.095 203 S HN 0.083 nan 8.310 nan 0.000 0.461 204 V N -1.683 118.238 119.914 0.011 0.000 2.332 204 V HA 0.045 4.165 4.120 -0.000 0.000 0.248 204 V C 0.289 176.395 176.094 0.019 0.000 1.055 204 V CA 1.778 64.087 62.300 0.016 0.000 1.038 204 V CB -1.012 30.820 31.823 0.015 0.000 0.651 204 V HN 0.803 nan 8.190 nan 0.000 0.450 205 D N 0.179 120.590 120.400 0.019 0.000 2.228 205 D HA 0.412 5.052 4.640 -0.000 0.000 0.247 205 D C -2.084 174.229 176.300 0.022 0.000 0.995 205 D CA -2.179 51.837 54.000 0.028 0.000 0.903 205 D CB 1.683 42.503 40.800 0.033 0.000 1.205 205 D HN 0.069 nan 8.370 nan 0.000 0.459 206 P HA -0.020 nan 4.420 nan 0.000 0.233 206 P C 1.049 178.390 177.300 0.068 0.000 1.167 206 P CA 0.786 63.924 63.100 0.062 0.000 0.770 206 P CB 0.354 32.098 31.700 0.074 0.000 0.837 207 T N 0.109 114.695 114.554 0.053 0.000 2.565 207 T HA -0.276 4.074 4.350 -0.000 0.000 0.265 207 T C 1.847 176.580 174.700 0.054 0.000 1.082 207 T CA 1.752 63.888 62.100 0.059 0.000 1.173 207 T CB -0.662 68.236 68.868 0.048 0.000 0.864 207 T HN 0.177 nan 8.240 nan 0.000 0.425 208 R N 0.535 121.056 120.500 0.036 0.000 2.133 208 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 208 R C 2.454 178.751 176.300 -0.005 0.000 1.151 208 R CA 1.574 57.684 56.100 0.017 0.000 0.971 208 R CB -0.537 29.768 30.300 0.010 0.000 0.866 208 R HN 0.354 nan 8.270 nan 0.000 0.447 209 L N 1.119 122.348 121.223 0.009 0.000 1.994 209 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 209 L C 2.158 179.038 176.870 0.017 0.000 1.071 209 L CA 1.647 56.471 54.840 -0.026 0.000 0.745 209 L CB -0.524 41.578 42.059 0.072 0.000 0.892 209 L HN 0.236 nan 8.230 nan 0.000 0.431 210 L N -0.985 120.330 121.223 0.152 0.000 2.013 210 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 210 L C 2.584 179.546 176.870 0.152 0.000 1.073 210 L CA 1.605 56.585 54.840 0.233 0.000 0.753 210 L CB -0.697 41.461 42.059 0.165 0.000 0.890 210 L HN 0.331 nan 8.230 nan 0.000 0.432 211 L N -0.896 120.372 121.223 0.074 0.000 2.127 211 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 211 L C 2.553 179.426 176.870 0.006 0.000 1.089 211 L CA 1.365 56.233 54.840 0.047 0.000 0.757 211 L CB -0.837 41.242 42.059 0.033 0.000 0.899 211 L HN 0.305 nan 8.230 nan 0.000 0.434 212 T N -0.639 113.868 114.554 -0.078 0.000 2.821 212 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 212 T C 1.135 175.724 174.700 -0.184 0.000 1.046 212 T CA 1.077 63.062 62.100 -0.191 0.000 1.139 212 T CB -0.265 68.381 68.868 -0.370 0.000 0.871 212 T HN 0.177 nan 8.240 nan 0.000 0.454 213 F N 2.168 122.131 119.950 0.022 0.000 2.703 213 F HA 0.203 4.730 4.527 -0.000 0.000 0.299 213 F C 0.575 176.386 175.800 0.018 0.000 1.229 213 F CA -0.579 57.431 58.000 0.018 0.000 1.430 213 F CB -0.763 38.247 39.000 0.016 0.000 1.053 213 F HN 0.036 nan 8.300 nan 0.000 0.513 214 N N 1.029 119.811 118.700 0.136 0.000 2.666 214 N HA -0.204 4.536 4.740 -0.000 0.000 0.274 214 N C -0.307 175.264 175.510 0.101 0.000 1.043 214 N CA 0.325 53.432 53.050 0.095 0.000 0.782 214 N CB -0.844 37.690 38.487 0.078 0.000 0.912 214 N HN 0.238 nan 8.380 nan 0.000 0.556 215 V N 0.413 120.390 119.914 0.105 0.000 2.785 215 V HA 0.250 4.369 4.120 -0.000 0.000 0.300 215 V C 0.570 176.706 176.094 0.070 0.000 1.062 215 V CA -0.464 61.891 62.300 0.092 0.000 1.029 215 V CB 1.652 33.537 31.823 0.104 0.000 1.024 215 V HN 0.418 nan 8.190 nan 0.000 0.477 216 S N 4.564 120.300 115.700 0.060 0.000 2.430 216 S HA 0.121 4.591 4.470 -0.000 0.000 0.282 216 S C 1.019 175.653 174.600 0.055 0.000 1.186 216 S CA 0.060 58.290 58.200 0.051 0.000 1.060 216 S CB 1.016 64.241 63.200 0.042 0.000 0.966 216 S HN 0.975 nan 8.310 nan 0.000 0.501 217 V N 1.269 121.215 119.914 0.054 0.000 2.548 217 V HA -0.034 4.086 4.120 -0.000 0.000 0.249 217 V C 1.090 177.219 176.094 0.059 0.000 1.055 217 V CA 1.126 63.463 62.300 0.060 0.000 1.065 217 V CB -0.400 31.456 31.823 0.056 0.000 0.681 217 V HN 0.708 nan 8.190 nan 0.000 0.462 218 N N 1.633 120.361 118.700 0.047 0.000 2.346 218 N HA 0.326 5.066 4.740 -0.000 0.000 0.225 218 N C 0.281 175.809 175.510 0.030 0.000 1.144 218 N CA 0.698 53.773 53.050 0.042 0.000 0.837 218 N CB 0.497 39.004 38.487 0.032 0.000 1.069 218 N HN 0.646 nan 8.380 nan 0.000 0.487 219 L N -0.263 120.981 121.223 0.035 0.000 2.357 219 L HA 0.916 5.256 4.340 -0.000 0.000 0.273 219 L C 0.946 177.824 176.870 0.013 0.000 1.080 219 L CA -0.678 54.176 54.840 0.023 0.000 0.803 219 L CB 0.596 42.675 42.059 0.033 0.000 1.174 219 L HN 0.164 nan 8.230 nan 0.000 0.443 220 G N 1.064 109.856 108.800 -0.013 0.000 2.482 220 G HA2 0.569 4.529 3.960 -0.000 0.000 0.317 220 G HA3 0.569 4.529 3.960 -0.000 0.000 0.317 220 G C -0.367 174.523 174.900 -0.017 0.000 1.241 220 G CA 0.124 45.200 45.100 -0.041 0.000 0.967 220 G HN 1.069 nan 8.290 nan 0.000 0.482 221 D N 0.392 120.801 120.400 0.014 0.000 2.349 221 D HA 0.244 4.884 4.640 -0.000 0.000 0.239 221 D C 1.364 177.654 176.300 -0.017 0.000 1.315 221 D CA 0.290 54.295 54.000 0.010 0.000 0.937 221 D CB 0.672 41.501 40.800 0.049 0.000 1.133 221 D HN 0.538 nan 8.370 nan 0.000 0.489 222 K N -0.491 119.897 120.400 -0.019 0.000 1.997 222 K HA 0.011 4.331 4.320 -0.000 0.000 0.212 222 K C 2.729 179.313 176.600 -0.026 0.000 1.033 222 K CA 2.345 58.618 56.287 -0.023 0.000 0.950 222 K CB -2.082 30.407 32.500 -0.019 0.000 0.751 222 K HN 0.642 nan 8.250 nan 0.000 0.444 223 Y N 0.114 120.403 120.300 -0.018 0.000 1.940 223 Y HA -0.268 4.282 4.550 -0.000 0.000 0.250 223 Y C 2.923 178.807 175.900 -0.027 0.000 1.132 223 Y CA 4.550 62.641 58.100 -0.016 0.000 1.079 223 Y CB -1.830 36.628 38.460 -0.004 0.000 0.940 223 Y HN 0.956 nan 8.280 nan 0.000 0.490 224 H N -0.689 118.372 119.070 -0.015 0.000 2.495 224 H HA 0.387 4.943 4.556 -0.000 0.000 0.287 224 H C 2.078 177.316 175.328 -0.149 0.000 1.033 224 H CA 2.731 58.738 56.048 -0.069 0.000 1.307 224 H CB -1.105 28.632 29.762 -0.041 0.000 1.401 224 H HN 1.756 nan 8.280 nan 0.000 0.555 225 K N 0.177 120.507 120.400 -0.117 0.000 3.244 225 K HA -0.154 4.165 4.320 -0.000 0.000 0.270 225 K C -0.281 176.124 176.600 -0.325 0.000 1.016 225 K CA 0.988 57.177 56.287 -0.163 0.000 0.754 225 K CB -3.112 29.302 32.500 -0.143 0.000 1.326 225 K HN 0.960 nan 8.250 nan 0.000 0.465 226 N N 0.243 118.706 118.700 -0.395 0.000 2.456 226 N HA 0.590 5.330 4.740 -0.000 0.000 0.296 226 N C 0.227 175.448 175.510 -0.482 0.000 1.102 226 N CA 0.055 52.637 53.050 -0.780 0.000 0.924 226 N CB 1.764 39.352 38.487 -1.498 0.000 1.186 226 N HN 0.384 nan 8.380 nan 0.000 0.492 227 T N 0.326 114.611 114.554 -0.449 0.000 2.902 227 T HA 0.343 4.693 4.350 -0.000 0.000 0.280 227 T C 1.433 176.204 174.700 0.118 0.000 0.992 227 T CA -0.503 61.596 62.100 -0.002 0.000 1.015 227 T CB 1.247 70.244 68.868 0.215 0.000 1.044 227 T HN 0.554 nan 8.240 nan 0.000 0.520 228 A N 1.080 124.018 122.820 0.196 0.000 2.032 228 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 228 A C 2.048 179.761 177.584 0.216 0.000 1.165 228 A CA 1.360 53.553 52.037 0.259 0.000 0.645 228 A CB -0.709 18.395 19.000 0.173 0.000 0.807 228 A HN 0.634 nan 8.150 nan 0.000 0.453 229 L N -1.080 120.233 121.223 0.150 0.000 2.109 229 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 229 L C 2.155 179.026 176.870 0.002 0.000 1.086 229 L CA 2.162 57.043 54.840 0.069 0.000 0.760 229 L CB -0.739 41.318 42.059 -0.003 0.000 0.910 229 L HN 0.523 nan 8.230 nan 0.000 0.437 230 H N -2.364 116.633 119.070 -0.120 0.000 2.357 230 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 230 H C 1.825 177.048 175.328 -0.175 0.000 1.082 230 H CA 2.413 58.321 56.048 -0.234 0.000 1.342 230 H CB -0.548 28.928 29.762 -0.476 0.000 1.389 230 H HN 0.392 nan 8.280 nan 0.000 0.511 231 W N 0.825 122.179 121.300 0.091 0.000 2.355 231 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 231 W C 2.844 179.476 176.519 0.188 0.000 1.206 231 W CA 0.810 58.180 57.345 0.042 0.000 1.284 231 W CB -0.337 29.081 29.460 -0.069 0.000 1.145 231 W HN 0.168 nan 8.180 nan 0.000 0.502 232 A N 0.235 123.269 122.820 0.356 0.000 1.917 232 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 232 A C 1.967 179.673 177.584 0.204 0.000 1.182 232 A CA 2.359 54.536 52.037 0.234 0.000 0.633 232 A CB -1.174 17.923 19.000 0.161 0.000 0.819 232 A HN 0.131 nan 8.150 nan 0.000 0.448 233 V N 0.037 120.048 119.914 0.163 0.000 2.270 233 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 233 V C 2.541 178.732 176.094 0.162 0.000 1.043 233 V CA 1.928 64.304 62.300 0.128 0.000 1.014 233 V CB -0.834 31.018 31.823 0.048 0.000 0.645 233 V HN 0.583 nan 8.190 nan 0.000 0.447 234 L N 0.318 121.663 121.223 0.203 0.000 2.127 234 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 234 L C 2.445 179.495 176.870 0.301 0.000 1.089 234 L CA 1.584 56.575 54.840 0.252 0.000 0.757 234 L CB -0.658 41.596 42.059 0.325 0.000 0.899 234 L HN 0.387 nan 8.230 nan 0.000 0.434 235 A N -0.480 122.543 122.820 0.339 0.000 2.218 235 A HA 0.277 4.597 4.320 -0.000 0.000 0.209 235 A C 1.688 179.430 177.584 0.263 0.000 1.168 235 A CA 0.622 52.801 52.037 0.237 0.000 0.804 235 A CB -0.417 18.648 19.000 0.108 0.000 0.834 235 A HN 0.487 nan 8.150 nan 0.000 0.482 236 G N 0.139 109.061 108.800 0.204 0.000 2.273 236 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 236 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 236 G C 0.007 175.014 174.900 0.177 0.000 1.047 236 G CA 0.324 45.507 45.100 0.139 0.000 0.869 236 G HN 0.504 nan 8.290 nan 0.000 0.502 237 N N 0.873 119.715 118.700 0.236 0.000 2.918 237 N HA 0.230 4.970 4.740 -0.000 0.000 0.247 237 N C 1.903 177.445 175.510 0.052 0.000 1.117 237 N CA 0.575 53.768 53.050 0.239 0.000 1.005 237 N CB 0.333 38.829 38.487 0.015 0.000 1.297 237 N HN 0.443 nan 8.380 nan 0.000 0.513 238 T N -1.373 113.107 114.554 -0.123 0.000 2.962 238 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 238 T C 1.598 176.100 174.700 -0.331 0.000 1.088 238 T CA 1.322 63.155 62.100 -0.444 0.000 1.127 238 T CB -0.128 68.039 68.868 -1.169 0.000 0.883 238 T HN 0.207 nan 8.240 nan 0.000 0.493 239 T N 1.598 116.049 114.554 -0.171 0.000 2.777 239 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 239 T C 2.068 176.773 174.700 0.007 0.000 1.040 239 T CA 1.239 63.292 62.100 -0.078 0.000 1.141 239 T CB -0.478 68.368 68.868 -0.037 0.000 0.868 239 T HN 0.273 nan 8.240 nan 0.000 0.444 240 V N 1.847 121.774 119.914 0.023 0.000 2.379 240 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 240 V C 2.482 178.635 176.094 0.097 0.000 1.044 240 V CA 0.952 63.284 62.300 0.053 0.000 1.036 240 V CB -0.550 31.296 31.823 0.039 0.000 0.664 240 V HN 0.419 nan 8.190 nan 0.000 0.453 241 I N 0.380 121.028 120.570 0.131 0.000 2.113 241 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 241 I C 2.621 178.867 176.117 0.216 0.000 1.064 241 I CA 1.935 63.355 61.300 0.200 0.000 1.320 241 I CB -1.504 36.706 38.000 0.349 0.000 1.028 241 I HN 0.303 nan 8.210 nan 0.000 0.406 242 S N 1.055 116.927 115.700 0.286 0.000 2.359 242 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 242 S C 2.117 176.807 174.600 0.149 0.000 1.039 242 S CA 1.406 59.760 58.200 0.258 0.000 1.042 242 S CB -0.535 62.830 63.200 0.275 0.000 0.915 242 S HN 0.362 nan 8.310 nan 0.000 0.439 243 L N 0.503 121.794 121.223 0.114 0.000 2.012 243 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 243 L C 2.282 179.197 176.870 0.076 0.000 1.073 243 L CA 0.893 55.781 54.840 0.081 0.000 0.748 243 L CB -0.682 41.416 42.059 0.064 0.000 0.891 243 L HN 0.256 nan 8.230 nan 0.000 0.431 244 L N -0.541 120.732 121.223 0.084 0.000 2.046 244 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 244 L C 2.421 179.329 176.870 0.064 0.000 1.077 244 L CA 1.680 56.564 54.840 0.074 0.000 0.747 244 L CB -0.826 41.282 42.059 0.082 0.000 0.896 244 L HN 0.146 nan 8.230 nan 0.000 0.432 245 L N -0.787 120.479 121.223 0.072 0.000 1.989 245 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 245 L C 2.507 179.404 176.870 0.045 0.000 1.071 245 L CA 1.719 56.592 54.840 0.054 0.000 0.749 245 L CB -0.648 41.448 42.059 0.062 0.000 0.890 245 L HN 0.392 nan 8.230 nan 0.000 0.431 246 E N 0.390 120.623 120.200 0.055 0.000 2.333 246 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 246 E C 1.847 178.468 176.600 0.035 0.000 1.007 246 E CA 0.898 57.324 56.400 0.043 0.000 0.845 246 E CB 0.103 29.834 29.700 0.050 0.000 0.766 246 E HN 0.485 nan 8.360 nan 0.000 0.507 247 A N 0.023 122.867 122.820 0.040 0.000 2.251 247 A HA 0.292 4.612 4.320 -0.000 0.000 0.209 247 A C 1.459 179.062 177.584 0.032 0.000 1.187 247 A CA 0.702 52.760 52.037 0.036 0.000 0.823 247 A CB -0.048 18.978 19.000 0.043 0.000 0.846 247 A HN 0.393 nan 8.150 nan 0.000 0.486 248 G N -1.301 107.516 108.800 0.029 0.000 2.203 248 G HA2 0.180 4.140 3.960 -0.000 0.000 0.231 248 G HA3 0.180 4.140 3.960 -0.000 0.000 0.231 248 G C 0.290 175.205 174.900 0.025 0.000 1.058 248 G CA 0.176 45.289 45.100 0.022 0.000 0.781 248 G HN 1.459 nan 8.290 nan 0.000 0.496 249 A N -0.131 122.707 122.820 0.029 0.000 2.425 249 A HA 0.578 4.897 4.320 -0.000 0.000 0.242 249 A C 0.736 178.331 177.584 0.017 0.000 1.077 249 A CA 0.021 52.076 52.037 0.030 0.000 0.781 249 A CB 0.370 19.392 19.000 0.036 0.000 1.020 249 A HN 0.603 nan 8.150 nan 0.000 0.494 250 N N 1.289 120.001 118.700 0.021 0.000 2.439 250 N HA 0.244 4.984 4.740 -0.000 0.000 0.243 250 N C 0.845 176.348 175.510 -0.012 0.000 1.088 250 N CA 0.607 53.664 53.050 0.012 0.000 0.940 250 N CB 1.056 39.559 38.487 0.027 0.000 1.180 250 N HN 0.574 nan 8.380 nan 0.000 0.505 251 V N 2.273 122.171 119.914 -0.027 0.000 2.970 251 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 251 V C 1.350 177.408 176.094 -0.060 0.000 1.100 251 V CA 1.620 63.886 62.300 -0.057 0.000 1.122 251 V CB -0.032 31.764 31.823 -0.046 0.000 0.721 251 V HN 0.537 nan 8.190 nan 0.000 0.483 252 D N 0.073 120.456 120.400 -0.029 0.000 2.392 252 D HA 0.344 4.984 4.640 -0.000 0.000 0.206 252 D C 1.193 177.499 176.300 0.010 0.000 1.046 252 D CA 0.929 54.919 54.000 -0.018 0.000 0.865 252 D CB 0.466 41.258 40.800 -0.013 0.000 0.969 252 D HN 0.563 nan 8.370 nan 0.000 0.509 253 A N 1.085 123.926 122.820 0.035 0.000 2.584 253 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 253 A C 0.660 178.332 177.584 0.146 0.000 1.043 253 A CA 0.521 52.605 52.037 0.078 0.000 0.756 253 A CB -0.222 18.846 19.000 0.112 0.000 0.963 253 A HN 0.229 nan 8.150 nan 0.000 0.511 254 Q N 1.046 120.885 119.800 0.066 0.000 2.235 254 Q HA 0.579 4.919 4.340 -0.000 0.000 0.256 254 Q C 0.199 176.150 176.000 -0.081 0.000 0.951 254 Q CA -0.109 55.723 55.803 0.048 0.000 0.890 254 Q CB 0.303 29.043 28.738 0.004 0.000 1.279 254 Q HN 1.865 nan 8.270 nan 0.000 0.444 255 N N -0.858 117.749 118.700 -0.155 0.000 2.379 255 N HA 0.604 5.343 4.740 -0.000 0.000 0.260 255 N C 1.239 176.644 175.510 -0.174 0.000 1.254 255 N CA 0.092 52.959 53.050 -0.304 0.000 0.958 255 N CB 0.436 38.688 38.487 -0.392 0.000 1.208 255 N HN 1.687 nan 8.380 nan 0.000 0.532 256 I N -1.189 119.276 120.570 -0.175 0.000 3.492 256 I HA 0.205 4.375 4.170 -0.000 0.000 0.305 256 I C 1.618 177.681 176.117 -0.090 0.000 1.256 256 I CA 1.371 62.603 61.300 -0.112 0.000 1.244 256 I CB -1.796 36.144 38.000 -0.101 0.000 1.001 256 I HN 0.787 nan 8.210 nan 0.000 0.536 257 K N -0.523 119.819 120.400 -0.096 0.000 2.477 257 K HA 0.411 4.731 4.320 -0.000 0.000 0.208 257 K C 1.446 178.015 176.600 -0.052 0.000 1.117 257 K CA 0.781 57.026 56.287 -0.069 0.000 1.039 257 K CB 0.446 32.899 32.500 -0.077 0.000 0.937 257 K HN 0.734 nan 8.250 nan 0.000 0.570 258 G N -0.089 108.679 108.800 -0.053 0.000 2.345 258 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 258 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 258 G C 0.095 174.983 174.900 -0.019 0.000 1.058 258 G CA 0.225 45.305 45.100 -0.033 0.000 0.632 258 G HN 0.516 nan 8.290 nan 0.000 0.508 259 E N 0.579 120.767 120.200 -0.020 0.000 2.708 259 E HA 0.508 4.858 4.350 -0.000 0.000 0.260 259 E C 0.712 177.350 176.600 0.063 0.000 0.937 259 E CA 1.187 57.592 56.400 0.009 0.000 0.953 259 E CB -0.371 29.332 29.700 0.006 0.000 0.915 259 E HN 2.179 nan 8.360 nan 0.000 0.487 260 S N 0.831 116.553 115.700 0.038 0.000 2.560 260 S HA 0.637 5.107 4.470 -0.000 0.000 0.227 260 S C 1.500 176.052 174.600 -0.080 0.000 1.280 260 S CA 0.786 59.011 58.200 0.042 0.000 1.260 260 S CB -0.869 62.333 63.200 0.005 0.000 1.002 260 S HN 2.237 nan 8.310 nan 0.000 0.509 261 A N -0.093 122.582 122.820 -0.241 0.000 2.071 261 A HA -0.312 4.008 4.320 -0.000 0.000 0.352 261 A C 2.473 179.926 177.584 -0.220 0.000 1.707 261 A CA 3.141 54.849 52.037 -0.548 0.000 1.053 261 A CB -2.062 16.509 19.000 -0.714 0.000 1.473 261 A HN 1.889 nan 8.150 nan 0.000 0.701 262 L N -1.212 119.920 121.223 -0.152 0.000 2.137 262 L HA 0.108 4.448 4.340 -0.000 0.000 0.213 262 L C 2.876 179.715 176.870 -0.052 0.000 1.085 262 L CA 3.780 58.572 54.840 -0.080 0.000 0.760 262 L CB -2.823 39.199 42.059 -0.063 0.000 0.893 262 L HN 1.591 nan 8.230 nan 0.000 0.434 263 D N -0.176 120.193 120.400 -0.052 0.000 2.104 263 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 263 D C 1.999 178.287 176.300 -0.020 0.000 0.994 263 D CA 1.696 55.679 54.000 -0.028 0.000 0.830 263 D CB -0.398 40.390 40.800 -0.020 0.000 0.959 263 D HN 0.561 nan 8.370 nan 0.000 0.452 264 L N 0.648 121.854 121.223 -0.029 0.000 2.083 264 L HA 0.098 4.438 4.340 -0.000 0.000 0.209 264 L C 3.197 180.069 176.870 0.003 0.000 1.083 264 L CA 1.642 56.474 54.840 -0.012 0.000 0.752 264 L CB -0.698 41.349 42.059 -0.021 0.000 0.899 264 L HN 0.356 nan 8.230 nan 0.000 0.433 265 A N -0.006 122.812 122.820 -0.005 0.000 1.933 265 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 265 A C 2.645 180.242 177.584 0.023 0.000 1.175 265 A CA 2.303 54.353 52.037 0.021 0.000 0.628 265 A CB -0.704 18.305 19.000 0.015 0.000 0.814 265 A HN 0.371 nan 8.150 nan 0.000 0.444 266 K N -1.607 118.797 120.400 0.007 0.000 2.031 266 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 266 K C 2.424 179.032 176.600 0.013 0.000 1.049 266 K CA 2.039 58.331 56.287 0.008 0.000 0.939 266 K CB -1.635 30.864 32.500 -0.001 0.000 0.717 266 K HN 0.813 nan 8.250 nan 0.000 0.438 267 Q N -0.057 119.750 119.800 0.011 0.000 2.226 267 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 267 Q C 2.441 178.455 176.000 0.023 0.000 0.975 267 Q CA 2.477 58.289 55.803 0.015 0.000 0.866 267 Q CB -1.155 27.591 28.738 0.012 0.000 0.915 267 Q HN 0.848 nan 8.270 nan 0.000 0.440 268 R N -0.859 119.659 120.500 0.030 0.000 2.210 268 R HA 0.410 4.750 4.340 -0.000 0.000 0.203 268 R C 2.375 178.699 176.300 0.040 0.000 1.010 268 R CA 2.161 58.285 56.100 0.040 0.000 1.008 268 R CB -1.195 29.136 30.300 0.053 0.000 0.923 268 R HN 1.560 nan 8.270 nan 0.000 0.469 269 K N 0.600 121.022 120.400 0.036 0.000 3.426 269 K HA -0.188 4.132 4.320 -0.000 0.000 0.315 269 K C 0.328 176.959 176.600 0.051 0.000 1.293 269 K CA 1.170 57.479 56.287 0.036 0.000 0.955 269 K CB -2.986 29.532 32.500 0.030 0.000 1.238 269 K HN 0.841 nan 8.250 nan 0.000 0.441 270 N N 0.301 119.041 118.700 0.067 0.000 2.429 270 N HA 0.306 5.046 4.740 -0.000 0.000 0.271 270 N C 1.747 177.328 175.510 0.118 0.000 1.272 270 N CA 0.944 54.053 53.050 0.098 0.000 0.921 270 N CB 0.856 39.416 38.487 0.122 0.000 1.128 270 N HN 0.791 nan 8.380 nan 0.000 0.481 271 V N 5.532 125.517 119.914 0.118 0.000 2.255 271 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 271 V C 2.129 178.320 176.094 0.162 0.000 1.051 271 V CA 2.074 64.443 62.300 0.115 0.000 1.018 271 V CB -1.164 30.722 31.823 0.105 0.000 0.641 271 V HN 0.864 nan 8.190 nan 0.000 0.445 272 W N -0.084 121.239 121.300 0.039 0.000 2.317 272 W HA -0.271 4.389 4.660 0.000 0.000 0.318 272 W C 2.525 179.088 176.519 0.074 0.000 1.227 272 W CA 3.112 60.482 57.345 0.042 0.000 1.269 272 W CB -0.096 29.321 29.460 -0.071 0.000 1.155 272 W HN 0.360 nan 8.180 nan 0.000 0.484 273 M N -0.031 119.784 119.600 0.358 0.000 2.126 273 M HA -0.291 4.189 4.480 -0.000 0.000 0.259 273 M C 2.112 178.421 176.300 0.014 0.000 1.073 273 M CA 2.487 57.904 55.300 0.196 0.000 1.103 273 M CB -1.216 31.527 32.600 0.240 0.000 1.284 273 M HN 0.006 nan 8.290 nan 0.000 0.420 274 I N 0.373 120.965 120.570 0.037 0.000 2.229 274 I HA -0.400 3.770 4.170 -0.000 0.000 0.250 274 I C 1.852 177.942 176.117 -0.046 0.000 1.096 274 I CA 1.707 63.005 61.300 -0.003 0.000 1.358 274 I CB -0.888 37.117 38.000 0.010 0.000 1.047 274 I HN 0.483 nan 8.210 nan 0.000 0.422 275 N N -0.629 118.033 118.700 -0.063 0.000 2.173 275 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 275 N C 1.871 177.240 175.510 -0.235 0.000 1.025 275 N CA 0.893 53.864 53.050 -0.132 0.000 0.852 275 N CB -0.169 38.239 38.487 -0.132 0.000 0.998 275 N HN 0.376 nan 8.380 nan 0.000 0.427 276 H N 0.507 119.305 119.070 -0.454 0.000 2.389 276 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 276 H C 1.789 176.953 175.328 -0.273 0.000 1.081 276 H CA 0.786 56.547 56.048 -0.479 0.000 1.345 276 H CB -0.116 29.091 29.762 -0.925 0.000 1.393 276 H HN 0.066 nan 8.280 nan 0.000 0.520 277 L N 0.088 121.256 121.223 -0.093 0.000 2.093 277 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 277 L C 2.481 179.307 176.870 -0.072 0.000 1.085 277 L CA 1.399 56.202 54.840 -0.062 0.000 0.755 277 L CB -0.672 41.360 42.059 -0.044 0.000 0.904 277 L HN 0.186 nan 8.230 nan 0.000 0.435 278 Q N 0.376 120.125 119.800 -0.084 0.000 1.993 278 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 278 Q C 1.410 177.356 176.000 -0.089 0.000 0.984 278 Q CA 1.657 57.413 55.803 -0.079 0.000 0.837 278 Q CB -0.468 28.222 28.738 -0.080 0.000 0.902 278 Q HN 0.542 nan 8.270 nan 0.000 0.423 279 E N 0.000 120.124 120.200 -0.127 0.000 2.725 279 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 279 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 279 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440