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 2r0o_1_B DATA FIRST_RESID 44 DATA SEQUENCE PEFAWEKQQR KTFTAWCNSH LRKAGTQIEN IDEDFRDGLK LMLLLEVISG DATA SEQUENCE ERLPKPERGK MRVHKINNVN KALDFIASKG VKLVSIGAEE IVDGNAKMTL DATA SEQUENCE GMIWTIILRF AIQDISVEET SAKEGLLLWC QRKTAPYKNV NVQNFHISWK DATA SEQUENCE DGLAFNALIH RHRPELIEYD KLRKDDPVTN LNNAFEVAEK YLDIPKMLDA DATA SEQUENCE EDIVNTARPD EEAIMTYVSS FYHAFSGAL 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.147 177.300 -0.255 0.000 1.155 44 P CA 0.000 63.017 63.100 -0.137 0.000 0.800 44 P CB 0.000 31.620 31.700 -0.134 0.000 0.726 45 E N 0.866 120.948 120.200 -0.198 0.000 2.246 45 E HA 0.535 4.885 4.350 -0.001 0.000 0.266 45 E C -1.101 175.457 176.600 -0.070 0.000 0.880 45 E CA -0.521 55.723 56.400 -0.260 0.000 0.762 45 E CB 1.172 30.747 29.700 -0.208 0.000 1.180 45 E HN 0.172 nan 8.360 nan 0.000 0.416 46 F N 1.248 121.073 119.950 -0.207 0.000 2.380 46 F HA 0.386 4.913 4.527 -0.000 0.000 0.321 46 F C 1.475 177.130 175.800 -0.242 0.000 1.103 46 F CA -0.507 57.415 58.000 -0.131 0.000 1.067 46 F CB 0.623 39.686 39.000 0.105 0.000 1.265 46 F HN 0.705 nan 8.300 nan 0.000 0.517 47 A N 3.087 125.978 122.820 0.117 0.000 1.892 47 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 47 A C 2.081 179.657 177.584 -0.014 0.000 1.188 47 A CA 2.090 54.144 52.037 0.029 0.000 0.631 47 A CB -1.608 17.427 19.000 0.059 0.000 0.822 47 A HN 0.919 nan 8.150 nan 0.000 0.447 48 W N 0.240 121.560 121.300 0.034 0.000 2.305 48 W HA -0.243 4.416 4.660 -0.001 0.000 0.308 48 W C 1.473 177.947 176.519 -0.075 0.000 1.226 48 W CA 1.635 58.965 57.345 -0.025 0.000 1.253 48 W CB -0.973 28.483 29.460 -0.006 0.000 1.146 48 W HN 0.555 nan 8.180 nan 0.000 0.507 49 E N 1.006 120.498 120.200 -1.181 0.000 2.107 49 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 49 E C 2.238 178.492 176.600 -0.576 0.000 0.982 49 E CA 1.249 56.881 56.400 -1.281 0.000 0.809 49 E CB -0.040 28.704 29.700 -1.593 0.000 0.756 49 E HN 0.241 nan 8.360 nan 0.000 0.459 50 K N 0.349 120.511 120.400 -0.397 0.000 2.032 50 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 50 K C 2.285 178.764 176.600 -0.202 0.000 1.048 50 K CA 1.733 57.878 56.287 -0.237 0.000 0.927 50 K CB -0.166 32.241 32.500 -0.156 0.000 0.712 50 K HN -0.017 nan 8.250 nan 0.000 0.441 51 Q N 1.369 121.062 119.800 -0.178 0.000 2.050 51 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 51 Q C 1.957 177.807 176.000 -0.250 0.000 0.980 51 Q CA 1.776 57.490 55.803 -0.149 0.000 0.840 51 Q CB -0.031 28.661 28.738 -0.076 0.000 0.898 51 Q HN 0.316 nan 8.270 nan 0.000 0.424 52 Q N -0.460 119.114 119.800 -0.375 0.000 2.119 52 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 52 Q C 2.205 177.791 176.000 -0.689 0.000 0.972 52 Q CA 1.350 56.667 55.803 -0.809 0.000 0.847 52 Q CB -0.200 28.002 28.738 -0.895 0.000 0.903 52 Q HN 0.345 nan 8.270 nan 0.000 0.433 53 R N 1.331 121.618 120.500 -0.355 0.000 2.080 53 R HA -0.177 4.163 4.340 -0.001 0.000 0.236 53 R C 1.934 178.195 176.300 -0.066 0.000 1.137 53 R CA 1.736 57.745 56.100 -0.153 0.000 0.943 53 R CB 0.099 30.319 30.300 -0.135 0.000 0.846 53 R HN 0.044 nan 8.270 nan 0.000 0.431 54 K N -0.979 119.363 120.400 -0.097 0.000 2.057 54 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 54 K C 2.092 178.694 176.600 0.003 0.000 1.050 54 K CA 1.938 58.197 56.287 -0.047 0.000 0.935 54 K CB -0.029 32.428 32.500 -0.073 0.000 0.715 54 K HN 0.200 nan 8.250 nan 0.000 0.439 55 T N 0.850 115.393 114.554 -0.018 0.000 2.732 55 T HA -0.058 4.292 4.350 -0.001 0.000 0.261 55 T C 1.479 176.406 174.700 0.378 0.000 1.040 55 T CA 1.022 63.184 62.100 0.103 0.000 1.145 55 T CB -0.206 68.695 68.868 0.055 0.000 0.866 55 T HN 0.012 nan 8.240 nan 0.000 0.427 56 F N 2.152 122.195 119.950 0.156 0.000 2.126 56 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 56 F C 2.806 178.788 175.800 0.304 0.000 1.096 56 F CA 0.668 58.815 58.000 0.246 0.000 1.255 56 F CB -1.972 37.153 39.000 0.209 0.000 0.997 56 F HN 0.155 nan 8.300 nan 0.000 0.479 57 T N 0.417 115.201 114.554 0.384 0.000 2.674 57 T HA -0.165 4.185 4.350 -0.001 0.000 0.265 57 T C 2.325 177.154 174.700 0.215 0.000 1.039 57 T CA 1.612 63.865 62.100 0.255 0.000 1.150 57 T CB -0.742 68.198 68.868 0.121 0.000 0.864 57 T HN 0.258 nan 8.240 nan 0.000 0.427 58 A N 0.424 123.352 122.820 0.179 0.000 1.908 58 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 58 A C 2.074 179.765 177.584 0.178 0.000 1.181 58 A CA 1.806 53.918 52.037 0.125 0.000 0.627 58 A CB -1.244 17.798 19.000 0.069 0.000 0.818 58 A HN 0.736 nan 8.150 nan 0.000 0.445 59 W N -0.003 121.375 121.300 0.131 0.000 2.358 59 W HA -0.221 4.438 4.660 -0.001 0.000 0.303 59 W C 2.294 178.891 176.519 0.130 0.000 1.208 59 W CA 1.829 59.253 57.345 0.132 0.000 1.274 59 W CB -0.519 29.065 29.460 0.206 0.000 1.138 59 W HN 0.361 nan 8.180 nan 0.000 0.515 60 C N 0.913 120.451 119.300 0.396 0.000 2.429 60 C HA -0.191 4.269 4.460 -0.001 0.000 0.277 60 C C 2.441 177.441 174.990 0.017 0.000 1.262 60 C CA 1.424 60.593 59.018 0.251 0.000 1.733 60 C CB -1.505 26.523 27.740 0.479 0.000 2.010 60 C HN 0.408 nan 8.230 nan 0.000 0.483 61 N N 1.263 119.968 118.700 0.008 0.000 2.244 61 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 61 N C 1.973 177.392 175.510 -0.151 0.000 1.016 61 N CA 1.673 54.690 53.050 -0.055 0.000 0.866 61 N CB -0.569 37.899 38.487 -0.032 0.000 0.980 61 N HN 0.684 nan 8.380 nan 0.000 0.430 62 S N 0.093 115.635 115.700 -0.262 0.000 2.419 62 S HA -0.141 4.329 4.470 -0.001 0.000 0.235 62 S C 1.520 175.788 174.600 -0.554 0.000 1.019 62 S CA 0.920 58.868 58.200 -0.420 0.000 0.982 62 S CB -0.300 62.580 63.200 -0.534 0.000 0.789 62 S HN 0.382 nan 8.310 nan 0.000 0.490 63 H N 0.709 119.558 119.070 -0.368 0.000 2.406 63 H HA 0.341 4.897 4.556 -0.001 0.000 0.304 63 H C 2.186 177.389 175.328 -0.208 0.000 1.042 63 H CA 0.849 56.695 56.048 -0.336 0.000 1.360 63 H CB -0.502 28.962 29.762 -0.496 0.000 1.448 63 H HN 0.311 nan 8.280 nan 0.000 0.553 64 L N 1.629 122.823 121.223 -0.048 0.000 2.189 64 L HA -0.222 4.118 4.340 -0.001 0.000 0.214 64 L C 2.760 179.599 176.870 -0.052 0.000 1.097 64 L CA 1.406 56.226 54.840 -0.033 0.000 0.764 64 L CB -0.291 41.766 42.059 -0.003 0.000 0.900 64 L HN 0.317 nan 8.230 nan 0.000 0.436 65 R N -0.005 120.450 120.500 -0.074 0.000 2.152 65 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 65 R C 1.707 177.968 176.300 -0.066 0.000 1.117 65 R CA 0.910 56.966 56.100 -0.073 0.000 0.981 65 R CB -0.407 29.840 30.300 -0.088 0.000 0.870 65 R HN 0.214 nan 8.270 nan 0.000 0.451 66 K N 0.778 121.137 120.400 -0.068 0.000 2.439 66 K HA 0.035 4.355 4.320 -0.001 0.000 0.197 66 K C 1.188 177.757 176.600 -0.052 0.000 1.041 66 K CA 1.103 57.355 56.287 -0.058 0.000 0.970 66 K CB 0.323 32.791 32.500 -0.053 0.000 0.773 66 K HN 0.371 nan 8.250 nan 0.000 0.479 67 A N 0.290 123.079 122.820 -0.052 0.000 2.594 67 A HA 0.442 4.761 4.320 -0.001 0.000 0.287 67 A C 0.920 178.479 177.584 -0.043 0.000 1.227 67 A CA 0.233 52.241 52.037 -0.049 0.000 0.952 67 A CB -0.057 18.912 19.000 -0.052 0.000 1.161 67 A HN 0.242 nan 8.150 nan 0.000 0.524 68 G N -0.537 108.238 108.800 -0.043 0.000 2.273 68 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.280 68 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.280 68 G C 0.251 175.128 174.900 -0.038 0.000 1.047 68 G CA 1.009 46.085 45.100 -0.039 0.000 0.869 68 G HN 1.228 nan 8.290 nan 0.000 0.502 69 T N -1.690 112.841 114.554 -0.040 0.000 2.731 69 T HA 0.690 5.039 4.350 -0.001 0.000 0.300 69 T C -1.628 173.047 174.700 -0.042 0.000 1.283 69 T CA -0.309 61.768 62.100 -0.038 0.000 1.005 69 T CB 1.850 70.698 68.868 -0.032 0.000 1.420 69 T HN 0.321 nan 8.240 nan 0.000 0.503 70 Q N 0.642 120.413 119.800 -0.048 0.000 2.522 70 Q HA 0.505 4.845 4.340 -0.001 0.000 0.285 70 Q C -1.100 174.848 176.000 -0.085 0.000 0.982 70 Q CA -0.617 55.152 55.803 -0.057 0.000 0.805 70 Q CB 2.244 30.950 28.738 -0.054 0.000 1.457 70 Q HN 0.889 nan 8.270 nan 0.000 0.394 71 I N -3.022 117.481 120.570 -0.113 0.000 2.863 71 I HA 0.535 4.705 4.170 -0.001 0.000 0.311 71 I C 0.374 176.416 176.117 -0.125 0.000 1.026 71 I CA -0.572 60.617 61.300 -0.184 0.000 1.077 71 I CB 1.929 39.701 38.000 -0.380 0.000 1.262 71 I HN 0.591 nan 8.210 nan 0.000 0.461 72 E N 0.864 120.989 120.200 -0.125 0.000 2.406 72 E HA 0.126 4.476 4.350 -0.001 0.000 0.204 72 E C -0.300 176.253 176.600 -0.078 0.000 0.820 72 E CA 0.075 56.426 56.400 -0.083 0.000 1.136 72 E CB 0.514 30.173 29.700 -0.068 0.000 1.129 72 E HN 0.631 nan 8.360 nan 0.000 0.530 73 N N 1.202 119.841 118.700 -0.101 0.000 2.573 73 N HA 0.172 4.912 4.740 -0.001 0.000 0.262 73 N C -0.028 175.421 175.510 -0.102 0.000 1.029 73 N CA -0.097 52.906 53.050 -0.077 0.000 0.882 73 N CB 0.979 39.429 38.487 -0.062 0.000 1.204 73 N HN 0.091 nan 8.380 nan 0.000 0.519 74 I N 1.717 122.251 120.570 -0.059 0.000 2.567 74 I HA -0.204 3.965 4.170 -0.001 0.000 0.257 74 I C 0.476 176.628 176.117 0.059 0.000 1.184 74 I CA 1.192 62.486 61.300 -0.010 0.000 1.451 74 I CB 0.364 38.446 38.000 0.135 0.000 1.089 74 I HN 0.416 nan 8.210 nan 0.000 0.441 75 D N 0.603 121.020 120.400 0.029 0.000 2.264 75 D HA -0.124 4.515 4.640 -0.001 0.000 0.208 75 D C 1.910 178.227 176.300 0.029 0.000 0.966 75 D CA 0.943 54.966 54.000 0.038 0.000 0.864 75 D CB 0.109 40.914 40.800 0.008 0.000 0.933 75 D HN 0.444 nan 8.370 nan 0.000 0.499 76 E N -0.348 119.845 120.200 -0.011 0.000 2.399 76 E HA 0.026 4.375 4.350 -0.001 0.000 0.206 76 E C 0.760 177.334 176.600 -0.042 0.000 0.812 76 E CA 0.218 56.608 56.400 -0.017 0.000 1.138 76 E CB 0.207 29.889 29.700 -0.030 0.000 1.140 76 E HN 0.165 nan 8.360 nan 0.000 0.536 77 D N 0.023 120.337 120.400 -0.142 0.000 2.349 77 D HA 0.037 4.677 4.640 -0.001 0.000 0.224 77 D C 0.793 176.946 176.300 -0.245 0.000 1.029 77 D CA 0.331 54.194 54.000 -0.228 0.000 0.879 77 D CB -0.095 40.504 40.800 -0.336 0.000 0.906 77 D HN 0.172 nan 8.370 nan 0.000 0.528 78 F N -0.121 119.847 119.950 0.030 0.000 2.682 78 F HA 0.249 4.776 4.527 -0.001 0.000 0.308 78 F C 2.047 177.863 175.800 0.027 0.000 1.093 78 F CA -0.523 57.495 58.000 0.031 0.000 1.244 78 F CB 0.555 39.582 39.000 0.046 0.000 1.052 78 F HN -0.247 nan 8.300 nan 0.000 0.573 79 R N 0.801 121.403 120.500 0.171 0.000 2.127 79 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 79 R C 1.357 177.713 176.300 0.093 0.000 1.134 79 R CA 1.787 57.954 56.100 0.112 0.000 0.975 79 R CB -0.405 29.936 30.300 0.069 0.000 0.865 79 R HN 0.333 nan 8.270 nan 0.000 0.447 80 D N -1.649 118.805 120.400 0.091 0.000 2.339 80 D HA 0.067 4.707 4.640 -0.001 0.000 0.217 80 D C 1.184 177.533 176.300 0.081 0.000 1.050 80 D CA 0.750 54.795 54.000 0.076 0.000 0.856 80 D CB 0.392 41.227 40.800 0.059 0.000 0.922 80 D HN 0.240 nan 8.370 nan 0.000 0.518 81 G N 0.607 109.472 108.800 0.107 0.000 2.267 81 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.257 81 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.257 81 G C 1.125 176.069 174.900 0.074 0.000 0.998 81 G CA 0.512 45.663 45.100 0.085 0.000 0.620 81 G HN 0.402 nan 8.290 nan 0.000 0.529 82 L N -0.047 121.220 121.223 0.074 0.000 1.989 82 L HA -0.078 4.262 4.340 -0.001 0.000 0.211 82 L C 2.907 179.815 176.870 0.062 0.000 1.071 82 L CA 2.391 57.258 54.840 0.045 0.000 0.749 82 L CB -0.510 41.567 42.059 0.030 0.000 0.890 82 L HN 0.275 nan 8.230 nan 0.000 0.431 83 K N -0.587 119.896 120.400 0.139 0.000 2.296 83 K HA -0.105 4.215 4.320 -0.001 0.000 0.200 83 K C 1.907 178.671 176.600 0.274 0.000 1.048 83 K CA 0.444 56.847 56.287 0.193 0.000 0.966 83 K CB -0.034 32.575 32.500 0.181 0.000 0.754 83 K HN 0.062 nan 8.250 nan 0.000 0.466 84 L N 1.286 122.651 121.223 0.236 0.000 2.017 84 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 84 L C 2.015 178.812 176.870 -0.121 0.000 1.073 84 L CA 1.732 56.508 54.840 -0.107 0.000 0.745 84 L CB -0.297 41.661 42.059 -0.170 0.000 0.894 84 L HN 0.149 nan 8.230 nan 0.000 0.432 85 M N -1.621 117.930 119.600 -0.081 0.000 2.080 85 M HA -0.236 4.243 4.480 -0.001 0.000 0.260 85 M C 2.144 178.342 176.300 -0.170 0.000 1.068 85 M CA 1.599 56.814 55.300 -0.142 0.000 1.109 85 M CB -0.615 31.921 32.600 -0.106 0.000 1.342 85 M HN 0.304 nan 8.290 nan 0.000 0.405 86 L N 0.546 121.711 121.223 -0.097 0.000 2.042 86 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 86 L C 2.272 179.066 176.870 -0.127 0.000 1.076 86 L CA 1.627 56.409 54.840 -0.097 0.000 0.749 86 L CB -0.854 41.180 42.059 -0.041 0.000 0.893 86 L HN 0.240 nan 8.230 nan 0.000 0.432 87 L N -1.043 120.122 121.223 -0.095 0.000 2.012 87 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 87 L C 2.308 179.016 176.870 -0.270 0.000 1.073 87 L CA 1.855 56.617 54.840 -0.130 0.000 0.748 87 L CB -0.520 41.506 42.059 -0.056 0.000 0.891 87 L HN 0.267 nan 8.230 nan 0.000 0.431 88 L N -0.882 120.140 121.223 -0.335 0.000 2.141 88 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 88 L C 2.487 179.055 176.870 -0.502 0.000 1.094 88 L CA 1.185 55.726 54.840 -0.497 0.000 0.763 88 L CB -0.537 41.223 42.059 -0.499 0.000 0.908 88 L HN 0.369 nan 8.230 nan 0.000 0.437 89 E N -0.471 119.483 120.200 -0.411 0.000 2.072 89 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 89 E C 2.286 178.754 176.600 -0.220 0.000 0.985 89 E CA 1.112 57.323 56.400 -0.316 0.000 0.801 89 E CB 0.001 29.554 29.700 -0.244 0.000 0.750 89 E HN 0.260 nan 8.360 nan 0.000 0.452 90 V N 2.181 121.966 119.914 -0.216 0.000 2.358 90 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 90 V C 2.385 178.342 176.094 -0.229 0.000 1.047 90 V CA 1.811 64.002 62.300 -0.182 0.000 1.035 90 V CB -0.517 31.216 31.823 -0.150 0.000 0.658 90 V HN 0.372 nan 8.190 nan 0.000 0.452 91 I N -0.570 119.795 120.570 -0.341 0.000 2.876 91 I HA -0.010 4.160 4.170 -0.001 0.000 0.264 91 I C 2.210 178.242 176.117 -0.142 0.000 1.204 91 I CA 1.467 62.535 61.300 -0.386 0.000 1.485 91 I CB -0.382 37.305 38.000 -0.522 0.000 1.103 91 I HN 0.353 nan 8.210 nan 0.000 0.446 92 S N 0.595 116.240 115.700 -0.092 0.000 2.492 92 S HA 0.310 4.780 4.470 -0.001 0.000 0.218 92 S C 1.830 176.470 174.600 0.066 0.000 1.016 92 S CA 0.413 58.685 58.200 0.120 0.000 0.916 92 S CB 0.015 63.410 63.200 0.326 0.000 0.791 92 S HN 0.734 nan 8.310 nan 0.000 0.513 93 G N 0.884 109.673 108.800 -0.019 0.000 2.166 93 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 93 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 93 G C -0.254 174.644 174.900 -0.004 0.000 0.986 93 G CA 0.579 45.668 45.100 -0.018 0.000 0.683 93 G HN 0.644 nan 8.290 nan 0.000 0.527 94 E N -0.665 119.534 120.200 -0.002 0.000 2.277 94 E HA 0.581 4.931 4.350 -0.001 0.000 0.266 94 E C 0.249 176.792 176.600 -0.095 0.000 0.901 94 E CA -1.063 55.348 56.400 0.017 0.000 0.782 94 E CB 1.415 31.222 29.700 0.178 0.000 1.228 94 E HN 0.300 nan 8.360 nan 0.000 0.424 95 R N 1.431 121.892 120.500 -0.065 0.000 2.390 95 R HA 0.339 4.678 4.340 -0.001 0.000 0.291 95 R C -0.591 175.621 176.300 -0.146 0.000 1.070 95 R CA -0.557 55.478 56.100 -0.108 0.000 1.014 95 R CB 0.449 30.715 30.300 -0.057 0.000 1.007 95 R HN 0.209 nan 8.270 nan 0.000 0.466 96 L N 3.601 124.694 121.223 -0.217 0.000 2.365 96 L HA 0.447 4.787 4.340 -0.001 0.000 0.267 96 L C -1.964 174.852 176.870 -0.091 0.000 1.033 96 L CA -2.052 52.668 54.840 -0.200 0.000 0.802 96 L CB 0.584 42.452 42.059 -0.318 0.000 1.267 96 L HN 0.446 nan 8.230 nan 0.000 0.457 97 P HA 0.024 nan 4.420 nan 0.000 0.268 97 P C -1.004 176.272 177.300 -0.040 0.000 1.208 97 P CA -0.351 62.734 63.100 -0.025 0.000 0.777 97 P CB 0.315 32.013 31.700 -0.003 0.000 0.875 98 K N 3.353 123.733 120.400 -0.032 0.000 2.511 98 K HA 0.064 4.383 4.320 -0.001 0.000 0.280 98 K C -1.861 174.718 176.600 -0.034 0.000 1.008 98 K CA -0.656 55.609 56.287 -0.036 0.000 1.050 98 K CB -0.510 31.971 32.500 -0.032 0.000 0.889 98 K HN 0.373 nan 8.250 nan 0.000 0.484 99 P HA 0.076 nan 4.420 nan 0.000 0.274 99 P C -1.111 176.163 177.300 -0.042 0.000 1.246 99 P CA -0.252 62.829 63.100 -0.032 0.000 0.795 99 P CB 0.684 32.365 31.700 -0.031 0.000 1.006 100 E N 0.498 120.674 120.200 -0.039 0.000 2.134 100 E HA 0.226 4.575 4.350 -0.001 0.000 0.278 100 E C 0.570 177.103 176.600 -0.113 0.000 0.959 100 E CA -0.355 55.982 56.400 -0.106 0.000 0.783 100 E CB 1.013 30.656 29.700 -0.095 0.000 1.095 100 E HN 0.295 nan 8.360 nan 0.000 0.399 101 R N 2.153 122.558 120.500 -0.158 0.000 2.393 101 R HA 0.101 4.441 4.340 -0.001 0.000 0.244 101 R C 1.540 177.775 176.300 -0.108 0.000 0.920 101 R CA 0.035 56.076 56.100 -0.098 0.000 1.076 101 R CB 0.571 30.829 30.300 -0.070 0.000 1.119 101 R HN 0.527 nan 8.270 nan 0.000 0.524 102 G N 1.290 109.926 108.800 -0.273 0.000 2.679 102 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.212 102 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.212 102 G C 0.452 175.468 174.900 0.193 0.000 1.137 102 G CA 0.146 45.157 45.100 -0.149 0.000 0.787 102 G HN 0.268 nan 8.290 nan 0.000 0.534 103 K N -2.152 118.383 120.400 0.226 0.000 3.547 103 K HA -0.161 4.159 4.320 -0.001 0.000 0.309 103 K C 0.573 177.261 176.600 0.146 0.000 1.324 103 K CA 0.838 57.218 56.287 0.155 0.000 0.988 103 K CB -1.375 31.172 32.500 0.078 0.000 1.261 103 K HN 0.381 nan 8.250 nan 0.000 0.444 104 M N 0.305 120.028 119.600 0.205 0.000 2.288 104 M HA 0.183 4.663 4.480 -0.001 0.000 0.334 104 M C 1.650 177.881 176.300 -0.115 0.000 1.150 104 M CA -0.050 55.207 55.300 -0.072 0.000 1.118 104 M CB 0.916 33.331 32.600 -0.309 0.000 1.501 104 M HN 0.098 nan 8.290 nan 0.000 0.462 105 R N 1.002 121.446 120.500 -0.095 0.000 2.103 105 R HA -0.137 4.202 4.340 -0.001 0.000 0.242 105 R C 1.800 178.054 176.300 -0.077 0.000 1.142 105 R CA 1.760 57.826 56.100 -0.057 0.000 0.960 105 R CB -0.245 30.031 30.300 -0.040 0.000 0.858 105 R HN 0.662 nan 8.270 nan 0.000 0.439 106 V N 0.698 120.515 119.914 -0.161 0.000 2.332 106 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 106 V C 1.541 177.594 176.094 -0.069 0.000 1.055 106 V CA 2.343 64.561 62.300 -0.137 0.000 1.038 106 V CB -0.361 31.359 31.823 -0.172 0.000 0.651 106 V HN 0.548 nan 8.190 nan 0.000 0.450 107 H N -0.063 119.012 119.070 0.008 0.000 2.353 107 H HA -0.141 4.415 4.556 -0.001 0.000 0.300 107 H C 2.392 177.727 175.328 0.011 0.000 1.090 107 H CA 1.875 57.927 56.048 0.008 0.000 1.327 107 H CB -0.080 29.686 29.762 0.006 0.000 1.383 107 H HN 0.399 nan 8.280 nan 0.000 0.508 108 K N 0.589 121.063 120.400 0.123 0.000 2.026 108 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 108 K C 2.155 178.790 176.600 0.058 0.000 1.048 108 K CA 1.385 57.719 56.287 0.079 0.000 0.929 108 K CB -0.069 32.466 32.500 0.059 0.000 0.713 108 K HN 0.249 nan 8.250 nan 0.000 0.439 109 I N 1.799 122.393 120.570 0.040 0.000 2.226 109 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 109 I C 1.837 177.977 176.117 0.037 0.000 1.100 109 I CA 1.035 62.354 61.300 0.031 0.000 1.374 109 I CB -0.358 37.652 38.000 0.016 0.000 1.057 109 I HN 0.180 nan 8.210 nan 0.000 0.413 110 N N 1.095 119.823 118.700 0.048 0.000 2.084 110 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 110 N C 1.573 177.109 175.510 0.044 0.000 1.030 110 N CA 1.313 54.392 53.050 0.050 0.000 0.849 110 N CB -0.686 37.841 38.487 0.068 0.000 1.012 110 N HN 0.327 nan 8.380 nan 0.000 0.423 111 N N 0.574 119.304 118.700 0.049 0.000 2.069 111 N HA -0.093 4.647 4.740 -0.001 0.000 0.191 111 N C 1.843 177.369 175.510 0.026 0.000 1.031 111 N CA 0.698 53.768 53.050 0.033 0.000 0.852 111 N CB -0.625 37.886 38.487 0.039 0.000 1.018 111 N HN 0.067 nan 8.380 nan 0.000 0.423 112 V N 1.833 121.768 119.914 0.034 0.000 2.427 112 V HA -0.130 3.990 4.120 -0.001 0.000 0.248 112 V C 1.909 178.019 176.094 0.026 0.000 1.051 112 V CA 1.193 63.509 62.300 0.027 0.000 1.048 112 V CB -0.473 31.371 31.823 0.035 0.000 0.666 112 V HN 0.308 nan 8.190 nan 0.000 0.456 113 N N 0.395 119.114 118.700 0.030 0.000 2.223 113 N HA -0.145 4.595 4.740 -0.001 0.000 0.185 113 N C 1.830 177.364 175.510 0.041 0.000 1.016 113 N CA 1.186 54.255 53.050 0.033 0.000 0.863 113 N CB -0.174 38.331 38.487 0.030 0.000 0.983 113 N HN 0.533 nan 8.380 nan 0.000 0.429 114 K N 0.742 121.164 120.400 0.037 0.000 2.097 114 K HA 0.029 4.348 4.320 -0.001 0.000 0.205 114 K C 2.093 178.732 176.600 0.065 0.000 1.050 114 K CA 1.062 57.376 56.287 0.045 0.000 0.938 114 K CB -0.042 32.470 32.500 0.019 0.000 0.718 114 K HN 0.092 nan 8.250 nan 0.000 0.442 115 A N 1.438 124.278 122.820 0.034 0.000 1.877 115 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 115 A C 2.123 179.771 177.584 0.106 0.000 1.186 115 A CA 1.284 53.345 52.037 0.040 0.000 0.620 115 A CB -0.694 18.291 19.000 -0.025 0.000 0.822 115 A HN 0.142 nan 8.150 nan 0.000 0.443 116 L N -0.489 120.775 121.223 0.067 0.000 2.017 116 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 116 L C 2.201 179.115 176.870 0.072 0.000 1.073 116 L CA 1.499 56.376 54.840 0.062 0.000 0.745 116 L CB -0.843 41.237 42.059 0.036 0.000 0.894 116 L HN 0.293 nan 8.230 nan 0.000 0.432 117 D N -0.074 120.372 120.400 0.076 0.000 2.116 117 D HA -0.247 4.392 4.640 -0.001 0.000 0.193 117 D C 1.892 178.251 176.300 0.097 0.000 0.998 117 D CA 1.366 55.407 54.000 0.070 0.000 0.836 117 D CB -0.330 40.511 40.800 0.069 0.000 0.951 117 D HN 0.230 nan 8.370 nan 0.000 0.449 118 F N 1.176 121.135 119.950 0.015 0.000 2.102 118 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 118 F C 2.194 178.043 175.800 0.082 0.000 1.105 118 F CA 1.145 59.166 58.000 0.034 0.000 1.239 118 F CB -0.288 38.721 39.000 0.016 0.000 0.991 118 F HN -0.125 nan 8.300 nan 0.000 0.474 119 I N 0.421 121.087 120.570 0.160 0.000 2.163 119 I HA -0.350 3.819 4.170 -0.001 0.000 0.243 119 I C 2.705 178.783 176.117 -0.065 0.000 1.085 119 I CA 1.372 62.738 61.300 0.111 0.000 1.347 119 I CB -0.954 37.151 38.000 0.176 0.000 1.044 119 I HN 0.269 nan 8.210 nan 0.000 0.408 120 A N 0.541 123.332 122.820 -0.047 0.000 1.933 120 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 120 A C 2.455 179.969 177.584 -0.115 0.000 1.175 120 A CA 2.051 54.045 52.037 -0.071 0.000 0.628 120 A CB -0.893 18.087 19.000 -0.034 0.000 0.814 120 A HN 0.539 nan 8.150 nan 0.000 0.444 121 S N -0.705 114.906 115.700 -0.147 0.000 2.469 121 S HA -0.099 4.371 4.470 -0.001 0.000 0.238 121 S C 1.285 175.740 174.600 -0.243 0.000 0.998 121 S CA 1.321 59.412 58.200 -0.181 0.000 0.957 121 S CB -0.171 62.913 63.200 -0.193 0.000 0.764 121 S HN 0.378 nan 8.310 nan 0.000 0.514 122 K N 0.867 121.087 120.400 -0.300 0.000 2.437 122 K HA 0.315 4.635 4.320 -0.001 0.000 0.198 122 K C 1.260 177.705 176.600 -0.259 0.000 1.024 122 K CA 0.445 56.537 56.287 -0.324 0.000 1.148 122 K CB -0.326 31.893 32.500 -0.467 0.000 0.860 122 K HN 0.580 nan 8.250 nan 0.000 0.515 123 G N 0.723 109.409 108.800 -0.190 0.000 2.132 123 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.234 123 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.234 123 G C 0.014 174.829 174.900 -0.141 0.000 0.989 123 G CA 0.065 45.076 45.100 -0.148 0.000 0.676 123 G HN 0.122 nan 8.290 nan 0.000 0.522 124 V N 1.249 121.074 119.914 -0.149 0.000 2.432 124 V HA 0.279 4.399 4.120 -0.001 0.000 0.271 124 V C 0.841 176.885 176.094 -0.083 0.000 1.046 124 V CA -0.138 62.085 62.300 -0.128 0.000 0.945 124 V CB 1.318 33.062 31.823 -0.133 0.000 0.992 124 V HN 0.298 nan 8.190 nan 0.000 0.471 125 K N 6.231 126.589 120.400 -0.071 0.000 2.219 125 K HA 0.361 4.680 4.320 -0.001 0.000 0.280 125 K C -0.638 175.941 176.600 -0.034 0.000 1.104 125 K CA -0.162 56.096 56.287 -0.047 0.000 0.925 125 K CB 0.329 32.804 32.500 -0.041 0.000 1.261 125 K HN 0.546 nan 8.250 nan 0.000 0.445 126 L N 3.743 124.951 121.223 -0.025 0.000 2.385 126 L HA 0.107 4.447 4.340 -0.001 0.000 0.281 126 L C -0.121 176.749 176.870 -0.001 0.000 1.106 126 L CA -0.565 54.268 54.840 -0.011 0.000 0.856 126 L CB 0.486 42.543 42.059 -0.004 0.000 1.186 126 L HN 0.213 nan 8.230 nan 0.000 0.453 127 V N 2.864 122.781 119.914 0.006 0.000 2.333 127 V HA 0.123 4.242 4.120 -0.001 0.000 0.274 127 V C 0.771 176.878 176.094 0.021 0.000 1.028 127 V CA -0.406 61.901 62.300 0.012 0.000 0.851 127 V CB 1.107 32.937 31.823 0.012 0.000 1.000 127 V HN 0.923 nan 8.190 nan 0.000 0.456 128 S N 4.221 119.932 115.700 0.019 0.000 3.447 128 S HA -0.199 4.270 4.470 -0.001 0.000 0.371 128 S C -0.199 174.420 174.600 0.032 0.000 0.951 128 S CA 0.769 58.984 58.200 0.024 0.000 1.269 128 S CB -0.849 62.366 63.200 0.025 0.000 0.919 128 S HN 0.708 nan 8.310 nan 0.000 0.516 129 I N 1.135 121.723 120.570 0.029 0.000 2.493 129 I HA 0.599 4.769 4.170 -0.001 0.000 0.279 129 I C 0.279 176.413 176.117 0.028 0.000 1.045 129 I CA -0.427 60.893 61.300 0.034 0.000 1.106 129 I CB 0.723 38.743 38.000 0.034 0.000 1.216 129 I HN 0.311 nan 8.210 nan 0.000 0.459 130 G N 4.095 112.913 108.800 0.030 0.000 2.388 130 G HA2 0.541 4.500 3.960 -0.001 0.000 0.330 130 G HA3 0.541 4.500 3.960 -0.001 0.000 0.330 130 G C 0.664 175.582 174.900 0.029 0.000 1.142 130 G CA -0.058 45.058 45.100 0.026 0.000 0.908 130 G HN 0.821 nan 8.290 nan 0.000 0.473 131 A N 1.563 124.399 122.820 0.027 0.000 1.948 131 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 131 A C 2.084 179.686 177.584 0.031 0.000 1.177 131 A CA 2.230 54.284 52.037 0.029 0.000 0.636 131 A CB -0.354 18.662 19.000 0.027 0.000 0.815 131 A HN 0.633 nan 8.150 nan 0.000 0.449 132 E N 0.138 120.354 120.200 0.026 0.000 2.085 132 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 132 E C 2.040 178.657 176.600 0.029 0.000 0.994 132 E CA 1.467 57.881 56.400 0.023 0.000 0.801 132 E CB -0.153 29.558 29.700 0.018 0.000 0.743 132 E HN 0.614 nan 8.360 nan 0.000 0.453 133 E N -0.015 120.204 120.200 0.032 0.000 2.152 133 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 133 E C 2.038 178.667 176.600 0.049 0.000 0.983 133 E CA 0.515 56.938 56.400 0.038 0.000 0.818 133 E CB -0.018 29.706 29.700 0.040 0.000 0.758 133 E HN 0.273 nan 8.360 nan 0.000 0.467 134 I N 0.806 121.408 120.570 0.053 0.000 2.202 134 I HA -0.186 3.984 4.170 -0.001 0.000 0.242 134 I C 2.538 178.698 176.117 0.071 0.000 1.091 134 I CA 0.768 62.109 61.300 0.069 0.000 1.368 134 I CB -1.276 36.762 38.000 0.064 0.000 1.058 134 I HN -0.075 nan 8.210 nan 0.000 0.410 135 V N 1.274 121.222 119.914 0.056 0.000 2.332 135 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 135 V C 1.821 177.941 176.094 0.043 0.000 1.055 135 V CA 1.872 64.203 62.300 0.051 0.000 1.038 135 V CB -0.726 31.120 31.823 0.038 0.000 0.651 135 V HN 0.345 nan 8.190 nan 0.000 0.450 136 D N -0.009 120.413 120.400 0.036 0.000 2.363 136 D HA 0.136 4.776 4.640 -0.001 0.000 0.226 136 D C 1.659 177.978 176.300 0.033 0.000 1.020 136 D CA 1.139 55.156 54.000 0.029 0.000 0.892 136 D CB 0.180 40.994 40.800 0.023 0.000 0.900 136 D HN 0.582 nan 8.370 nan 0.000 0.531 137 G N 1.500 110.327 108.800 0.045 0.000 2.140 137 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.211 137 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.211 137 G C 0.151 175.080 174.900 0.048 0.000 1.013 137 G CA -0.347 44.782 45.100 0.048 0.000 0.705 137 G HN 0.266 nan 8.290 nan 0.000 0.508 138 N N 0.922 119.653 118.700 0.053 0.000 2.412 138 N HA 0.401 5.140 4.740 -0.001 0.000 0.279 138 N C 1.590 177.143 175.510 0.071 0.000 1.287 138 N CA 0.884 53.966 53.050 0.054 0.000 0.948 138 N CB 0.653 39.173 38.487 0.055 0.000 1.255 138 N HN 0.599 nan 8.380 nan 0.000 0.485 139 A N 4.865 127.720 122.820 0.058 0.000 1.898 139 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 139 A C 2.126 179.763 177.584 0.088 0.000 1.181 139 A CA 1.186 53.261 52.037 0.063 0.000 0.620 139 A CB -0.264 18.747 19.000 0.020 0.000 0.819 139 A HN 0.728 nan 8.150 nan 0.000 0.442 140 K N -0.956 119.496 120.400 0.086 0.000 2.025 140 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 140 K C 2.161 178.864 176.600 0.171 0.000 1.049 140 K CA 1.507 57.878 56.287 0.139 0.000 0.933 140 K CB -0.241 32.343 32.500 0.140 0.000 0.714 140 K HN 0.499 nan 8.250 nan 0.000 0.438 141 M N 0.660 120.339 119.600 0.131 0.000 2.149 141 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 141 M C 1.514 177.896 176.300 0.138 0.000 1.064 141 M CA 1.773 57.147 55.300 0.124 0.000 1.102 141 M CB -0.082 32.572 32.600 0.090 0.000 1.369 141 M HN 0.127 nan 8.290 nan 0.000 0.408 142 T N 1.321 115.962 114.554 0.145 0.000 2.746 142 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 142 T C 1.741 176.576 174.700 0.225 0.000 1.039 142 T CA 1.320 63.522 62.100 0.170 0.000 1.142 142 T CB -0.340 68.645 68.868 0.195 0.000 0.866 142 T HN 0.397 nan 8.240 nan 0.000 0.444 143 L N 0.671 122.053 121.223 0.266 0.000 2.046 143 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 143 L C 2.996 180.125 176.870 0.431 0.000 1.077 143 L CA 1.396 56.475 54.840 0.400 0.000 0.747 143 L CB -0.976 41.298 42.059 0.358 0.000 0.896 143 L HN 0.378 nan 8.230 nan 0.000 0.432 144 G N -0.478 108.516 108.800 0.323 0.000 2.418 144 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.217 144 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.217 144 G C 1.631 176.656 174.900 0.208 0.000 1.158 144 G CA 0.812 46.088 45.100 0.293 0.000 0.771 144 G HN 0.267 nan 8.290 nan 0.000 0.545 145 M N 0.220 119.902 119.600 0.138 0.000 2.086 145 M HA -0.053 4.426 4.480 -0.001 0.000 0.261 145 M C 2.288 178.584 176.300 -0.006 0.000 1.067 145 M CA 1.484 56.814 55.300 0.050 0.000 1.116 145 M CB -0.164 32.450 32.600 0.024 0.000 1.348 145 M HN 0.108 nan 8.290 nan 0.000 0.407 146 I N -0.339 120.246 120.570 0.024 0.000 2.286 146 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 146 I C 2.353 178.302 176.117 -0.280 0.000 1.115 146 I CA 1.457 62.709 61.300 -0.079 0.000 1.392 146 I CB -1.844 36.201 38.000 0.076 0.000 1.065 146 I HN 0.709 nan 8.210 nan 0.000 0.418 147 W N 2.214 123.254 121.300 -0.434 0.000 2.358 147 W HA -0.254 4.405 4.660 -0.001 0.000 0.303 147 W C 2.257 178.589 176.519 -0.312 0.000 1.208 147 W CA 1.759 58.781 57.345 -0.539 0.000 1.274 147 W CB -0.223 29.140 29.460 -0.161 0.000 1.138 147 W HN 0.083 nan 8.180 nan 0.000 0.515 148 T N 1.875 116.237 114.554 -0.320 0.000 2.759 148 T HA -0.226 4.124 4.350 -0.001 0.000 0.269 148 T C 1.752 176.247 174.700 -0.342 0.000 1.042 148 T CA 2.076 63.956 62.100 -0.366 0.000 1.140 148 T CB -0.376 68.412 68.868 -0.133 0.000 0.864 148 T HN 0.172 nan 8.240 nan 0.000 0.455 149 I N 0.357 120.790 120.570 -0.228 0.000 2.202 149 I HA -0.115 4.054 4.170 -0.001 0.000 0.242 149 I C 2.209 178.216 176.117 -0.185 0.000 1.091 149 I CA 1.259 62.529 61.300 -0.050 0.000 1.368 149 I CB -0.389 37.575 38.000 -0.060 0.000 1.058 149 I HN 0.210 nan 8.210 nan 0.000 0.410 150 I N 0.412 120.601 120.570 -0.634 0.000 2.163 150 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 150 I C 2.571 178.273 176.117 -0.693 0.000 1.085 150 I CA 1.446 62.193 61.300 -0.923 0.000 1.347 150 I CB -0.351 36.917 38.000 -1.220 0.000 1.044 150 I HN 0.256 nan 8.210 nan 0.000 0.408 151 L N 0.428 121.051 121.223 -0.999 0.000 1.989 151 L HA -0.273 4.066 4.340 -0.001 0.000 0.211 151 L C 2.855 179.435 176.870 -0.484 0.000 1.071 151 L CA 1.703 56.007 54.840 -0.893 0.000 0.749 151 L CB -0.332 41.040 42.059 -1.145 0.000 0.890 151 L HN 0.245 nan 8.230 nan 0.000 0.431 152 R N -0.238 120.015 120.500 -0.411 0.000 2.062 152 R HA -0.149 4.191 4.340 -0.001 0.000 0.229 152 R C 1.837 177.859 176.300 -0.463 0.000 1.128 152 R CA 1.854 57.683 56.100 -0.452 0.000 0.960 152 R CB -0.600 29.349 30.300 -0.585 0.000 0.855 152 R HN 0.282 nan 8.270 nan 0.000 0.432 153 F N -1.153 118.700 119.950 -0.163 0.000 2.746 153 F HA 0.385 4.912 4.527 -0.001 0.000 0.297 153 F C 1.802 177.577 175.800 -0.041 0.000 1.113 153 F CA 0.499 58.452 58.000 -0.078 0.000 1.367 153 F CB 0.396 39.381 39.000 -0.026 0.000 1.111 153 F HN 0.180 nan 8.300 nan 0.000 0.590 154 A N -1.009 121.872 122.820 0.102 0.000 2.211 154 A HA 0.357 4.676 4.320 -0.001 0.000 0.208 154 A C 1.655 179.350 177.584 0.185 0.000 1.250 154 A CA 0.369 52.527 52.037 0.202 0.000 0.935 154 A CB -0.048 19.114 19.000 0.271 0.000 0.982 154 A HN 0.285 nan 8.150 nan 0.000 0.490 155 I N -1.864 118.675 120.570 -0.051 0.000 3.812 155 I HA 0.015 4.185 4.170 -0.001 0.000 0.292 155 I C 2.303 178.331 176.117 -0.148 0.000 1.206 155 I CA 0.457 61.679 61.300 -0.129 0.000 1.370 155 I CB 0.016 37.895 38.000 -0.202 0.000 1.328 155 I HN 0.325 nan 8.210 nan 0.000 0.453 156 Q N 1.252 120.947 119.800 -0.175 0.000 2.152 156 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 156 Q C 0.918 176.845 176.000 -0.120 0.000 0.985 156 Q CA 1.855 57.559 55.803 -0.165 0.000 0.863 156 Q CB 0.127 28.737 28.738 -0.214 0.000 0.904 156 Q HN 0.441 nan 8.270 nan 0.000 0.422 157 D N -0.018 120.325 120.400 -0.096 0.000 2.340 157 D HA 0.089 4.728 4.640 -0.001 0.000 0.220 157 D C 0.102 176.384 176.300 -0.031 0.000 1.039 157 D CA 0.116 54.083 54.000 -0.054 0.000 0.866 157 D CB 0.166 40.947 40.800 -0.031 0.000 0.913 157 D HN 0.310 nan 8.370 nan 0.000 0.523 158 I N 1.054 121.567 120.570 -0.095 0.000 2.683 158 I HA -0.094 4.076 4.170 -0.001 0.000 0.286 158 I C 0.643 176.699 176.117 -0.100 0.000 1.175 158 I CA 0.653 61.832 61.300 -0.202 0.000 1.429 158 I CB 0.501 38.179 38.000 -0.536 0.000 1.371 158 I HN -0.209 nan 8.210 nan 0.000 0.569 159 S N 6.752 122.441 115.700 -0.018 0.000 2.776 159 S HA 0.532 5.001 4.470 -0.001 0.000 0.284 159 S C -0.993 173.662 174.600 0.091 0.000 1.160 159 S CA -0.648 57.571 58.200 0.032 0.000 1.051 159 S CB 1.180 64.405 63.200 0.041 0.000 1.037 159 S HN 0.491 nan 8.310 nan 0.000 0.485 160 V N 3.127 123.101 119.914 0.101 0.000 2.525 160 V HA 0.677 4.796 4.120 -0.001 0.000 0.299 160 V C -0.269 175.897 176.094 0.120 0.000 1.034 160 V CA -0.357 62.037 62.300 0.156 0.000 0.863 160 V CB 0.927 32.910 31.823 0.267 0.000 0.999 160 V HN 1.059 nan 8.190 nan 0.000 0.423 161 E N 3.913 124.176 120.200 0.105 0.000 2.320 161 E HA -0.176 4.173 4.350 -0.001 0.000 0.234 161 E C 0.262 176.898 176.600 0.060 0.000 1.183 161 E CA 0.600 57.047 56.400 0.078 0.000 0.713 161 E CB -0.879 28.868 29.700 0.079 0.000 1.226 161 E HN 1.037 nan 8.360 nan 0.000 0.382 162 E N -2.449 117.783 120.200 0.053 0.000 2.971 162 E HA -0.248 4.102 4.350 -0.001 0.000 0.271 162 E C 0.131 176.752 176.600 0.035 0.000 1.053 162 E CA 1.999 58.422 56.400 0.038 0.000 0.817 162 E CB -2.204 27.515 29.700 0.031 0.000 1.410 162 E HN 0.686 nan 8.360 nan 0.000 0.445 163 T N -2.138 112.443 114.554 0.045 0.000 2.829 163 T HA 0.672 5.021 4.350 -0.001 0.000 0.280 163 T C 0.155 174.876 174.700 0.034 0.000 0.999 163 T CA 0.019 62.144 62.100 0.040 0.000 0.983 163 T CB 2.480 71.378 68.868 0.051 0.000 0.968 163 T HN 0.111 nan 8.240 nan 0.000 0.446 164 S N 2.456 118.167 115.700 0.017 0.000 2.677 164 S HA 0.922 5.391 4.470 -0.001 0.000 0.304 164 S C 0.785 175.375 174.600 -0.016 0.000 1.108 164 S CA -0.219 57.977 58.200 -0.007 0.000 0.944 164 S CB 0.982 64.171 63.200 -0.018 0.000 1.127 164 S HN 2.416 nan 8.310 nan 0.000 0.511 165 A N 1.690 124.476 122.820 -0.056 0.000 5.581 165 A HA -0.284 4.035 4.320 -0.001 0.000 0.286 165 A C 1.448 179.010 177.584 -0.037 0.000 2.048 165 A CA 1.361 53.355 52.037 -0.072 0.000 0.715 165 A CB -2.197 16.765 19.000 -0.062 0.000 1.192 165 A HN 1.214 nan 8.150 nan 0.000 0.364 166 K N -0.409 119.994 120.400 0.006 0.000 2.074 166 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 166 K C 1.775 178.500 176.600 0.207 0.000 1.048 166 K CA 2.416 58.760 56.287 0.095 0.000 0.926 166 K CB -0.268 32.311 32.500 0.131 0.000 0.713 166 K HN 0.598 nan 8.250 nan 0.000 0.444 167 E N -0.483 119.801 120.200 0.139 0.000 2.106 167 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 167 E C 1.872 178.550 176.600 0.129 0.000 0.984 167 E CA 1.242 57.723 56.400 0.136 0.000 0.806 167 E CB -0.388 29.363 29.700 0.086 0.000 0.750 167 E HN 0.529 nan 8.360 nan 0.000 0.458 168 G N 0.681 109.532 108.800 0.086 0.000 2.408 168 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 168 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 168 G C 1.501 176.471 174.900 0.118 0.000 1.150 168 G CA 0.628 45.774 45.100 0.076 0.000 0.776 168 G HN 0.208 nan 8.290 nan 0.000 0.542 169 L N 0.138 121.414 121.223 0.090 0.000 2.017 169 L HA 0.059 4.399 4.340 -0.001 0.000 0.208 169 L C 2.561 179.738 176.870 0.511 0.000 1.073 169 L CA 1.472 56.433 54.840 0.200 0.000 0.745 169 L CB -0.610 41.511 42.059 0.103 0.000 0.894 169 L HN 0.195 nan 8.230 nan 0.000 0.432 170 L N -0.984 120.535 121.223 0.493 0.000 2.012 170 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 170 L C 2.370 179.349 176.870 0.182 0.000 1.073 170 L CA 1.953 56.923 54.840 0.217 0.000 0.748 170 L CB -0.909 41.155 42.059 0.007 0.000 0.891 170 L HN 0.377 nan 8.230 nan 0.000 0.431 171 L N -1.253 120.084 121.223 0.189 0.000 2.042 171 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 171 L C 2.258 179.265 176.870 0.229 0.000 1.076 171 L CA 2.192 57.128 54.840 0.159 0.000 0.749 171 L CB -1.017 41.127 42.059 0.143 0.000 0.893 171 L HN 0.594 nan 8.230 nan 0.000 0.432 172 W N -0.359 121.029 121.300 0.146 0.000 2.335 172 W HA -0.267 4.392 4.660 -0.001 0.000 0.311 172 W C 2.640 179.287 176.519 0.214 0.000 1.213 172 W CA 2.273 59.744 57.345 0.209 0.000 1.274 172 W CB -0.749 28.900 29.460 0.316 0.000 1.148 172 W HN 0.242 nan 8.180 nan 0.000 0.498 173 C N 0.507 120.006 119.300 0.331 0.000 2.401 173 C HA -0.260 4.199 4.460 -0.001 0.000 0.276 173 C C 2.587 177.521 174.990 -0.094 0.000 1.233 173 C CA 1.701 60.775 59.018 0.093 0.000 1.753 173 C CB -1.420 26.572 27.740 0.419 0.000 2.029 173 C HN 0.490 nan 8.230 nan 0.000 0.478 174 Q N -0.010 119.765 119.800 -0.041 0.000 2.046 174 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 174 Q C 2.571 178.515 176.000 -0.093 0.000 0.975 174 Q CA 1.140 56.892 55.803 -0.085 0.000 0.836 174 Q CB -0.206 28.500 28.738 -0.054 0.000 0.896 174 Q HN 0.540 nan 8.270 nan 0.000 0.428 175 R N 0.933 121.389 120.500 -0.074 0.000 2.083 175 R HA -0.082 4.257 4.340 -0.001 0.000 0.237 175 R C 1.944 178.149 176.300 -0.159 0.000 1.137 175 R CA 1.206 57.254 56.100 -0.087 0.000 0.951 175 R CB -0.365 29.915 30.300 -0.033 0.000 0.851 175 R HN 0.170 nan 8.270 nan 0.000 0.434 176 K N -0.019 120.205 120.400 -0.293 0.000 2.228 176 K HA 0.002 4.321 4.320 -0.001 0.000 0.202 176 K C 1.764 178.264 176.600 -0.166 0.000 1.051 176 K CA 1.488 57.578 56.287 -0.328 0.000 0.960 176 K CB -0.210 31.922 32.500 -0.613 0.000 0.743 176 K HN 0.396 nan 8.250 nan 0.000 0.458 177 T N -2.131 112.329 114.554 -0.158 0.000 3.086 177 T HA 0.296 4.646 4.350 -0.001 0.000 0.250 177 T C 1.897 176.631 174.700 0.055 0.000 1.074 177 T CA 0.506 62.575 62.100 -0.051 0.000 0.988 177 T CB 0.264 68.997 68.868 -0.225 0.000 0.988 177 T HN 0.036 nan 8.240 nan 0.000 0.530 178 A N 3.224 126.026 122.820 -0.030 0.000 1.903 178 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 178 A C 0.209 177.745 177.584 -0.080 0.000 1.191 178 A CA 1.465 53.468 52.037 -0.056 0.000 0.638 178 A CB -1.772 17.184 19.000 -0.073 0.000 0.823 178 A HN 0.508 nan 8.150 nan 0.000 0.451 179 P HA -0.069 nan 4.420 nan 0.000 0.231 179 P C -0.582 176.409 177.300 -0.515 0.000 1.158 179 P CA 0.800 63.675 63.100 -0.375 0.000 0.763 179 P CB -0.163 31.192 31.700 -0.576 0.000 0.805 180 Y N -0.379 119.807 120.300 -0.191 0.000 2.491 180 Y HA 0.226 4.776 4.550 -0.001 0.000 0.334 180 Y C 1.464 177.305 175.900 -0.097 0.000 0.969 180 Y CA -0.710 57.275 58.100 -0.191 0.000 1.241 180 Y CB 0.841 39.106 38.460 -0.326 0.000 1.105 180 Y HN -0.332 nan 8.280 nan 0.000 0.503 181 K N 1.490 121.906 120.400 0.025 0.000 2.288 181 K HA -0.097 4.223 4.320 -0.001 0.000 0.201 181 K C 0.806 177.419 176.600 0.021 0.000 1.048 181 K CA 0.864 57.152 56.287 0.002 0.000 0.956 181 K CB -0.248 32.239 32.500 -0.022 0.000 0.746 181 K HN 0.856 nan 8.250 nan 0.000 0.461 182 N N -0.174 118.569 118.700 0.073 0.000 2.383 182 N HA 0.010 4.749 4.740 -0.001 0.000 0.192 182 N C -0.381 175.140 175.510 0.019 0.000 1.141 182 N CA -0.206 52.872 53.050 0.046 0.000 0.851 182 N CB 0.428 38.949 38.487 0.056 0.000 0.976 182 N HN -0.248 nan 8.380 nan 0.000 0.465 183 V N 1.021 120.940 119.914 0.008 0.000 2.581 183 V HA 0.297 4.416 4.120 -0.001 0.000 0.303 183 V C -0.680 175.338 176.094 -0.127 0.000 1.041 183 V CA -0.887 61.358 62.300 -0.090 0.000 0.907 183 V CB 1.567 33.319 31.823 -0.119 0.000 0.994 183 V HN 0.301 nan 8.190 nan 0.000 0.442 184 N N 2.459 121.043 118.700 -0.194 0.000 2.685 184 N HA 0.358 5.097 4.740 -0.001 0.000 0.252 184 N C -1.286 174.063 175.510 -0.267 0.000 1.261 184 N CA -0.340 52.600 53.050 -0.184 0.000 0.768 184 N CB 1.351 39.762 38.487 -0.126 0.000 1.304 184 N HN 0.444 nan 8.380 nan 0.000 0.536 185 V N 3.106 122.823 119.914 -0.330 0.000 2.439 185 V HA 0.087 4.207 4.120 -0.001 0.000 0.271 185 V C 0.731 176.656 176.094 -0.282 0.000 1.040 185 V CA 0.691 62.735 62.300 -0.426 0.000 1.002 185 V CB 1.211 32.743 31.823 -0.485 0.000 1.000 185 V HN 0.750 nan 8.190 nan 0.000 0.477 186 Q N 3.291 122.926 119.800 -0.276 0.000 2.113 186 Q HA 0.252 4.591 4.340 -0.001 0.000 0.225 186 Q C -0.088 175.775 176.000 -0.228 0.000 0.786 186 Q CA -0.146 55.538 55.803 -0.199 0.000 0.989 186 Q CB 0.895 29.550 28.738 -0.138 0.000 1.174 186 Q HN 1.039 nan 8.270 nan 0.000 0.470 187 N N -2.110 116.396 118.700 -0.323 0.000 3.373 187 N HA 0.176 4.915 4.740 -0.001 0.000 0.275 187 N C -1.307 173.997 175.510 -0.343 0.000 1.489 187 N CA -0.744 52.063 53.050 -0.405 0.000 0.872 187 N CB -0.067 38.026 38.487 -0.658 0.000 1.555 187 N HN -0.149 nan 8.380 nan 0.000 0.500 188 F N 0.365 120.280 119.950 -0.059 0.000 2.925 188 F HA 0.420 4.946 4.527 -0.001 0.000 0.302 188 F C 0.931 176.816 175.800 0.143 0.000 1.189 188 F CA -0.185 57.881 58.000 0.110 0.000 1.346 188 F CB -0.345 38.674 39.000 0.032 0.000 0.954 188 F HN 0.596 nan 8.300 nan 0.000 0.506 189 H N -2.628 116.708 119.070 0.444 0.000 5.026 189 H HA 0.288 4.844 4.556 -0.001 0.000 0.093 189 H C 1.940 177.451 175.328 0.304 0.000 1.280 189 H CA -0.089 56.152 56.048 0.322 0.000 0.638 189 H CB -0.066 29.813 29.762 0.196 0.000 1.496 189 H HN 0.021 nan 8.280 nan 0.000 0.131 190 I N 2.052 122.930 120.570 0.513 0.000 2.236 190 I HA -0.254 3.915 4.170 -0.001 0.000 0.249 190 I C 2.206 178.386 176.117 0.105 0.000 1.102 190 I CA 1.640 63.109 61.300 0.282 0.000 1.365 190 I CB -0.343 37.821 38.000 0.273 0.000 1.051 190 I HN 0.286 nan 8.210 nan 0.000 0.420 191 S N -0.663 115.025 115.700 -0.021 0.000 2.469 191 S HA -0.173 4.297 4.470 -0.001 0.000 0.238 191 S C 1.141 175.435 174.600 -0.510 0.000 0.998 191 S CA 1.208 59.214 58.200 -0.322 0.000 0.957 191 S CB -0.271 62.606 63.200 -0.538 0.000 0.764 191 S HN 0.522 nan 8.310 nan 0.000 0.514 192 W N 0.858 122.120 121.300 -0.064 0.000 3.103 192 W HA 0.368 5.028 4.660 -0.001 0.000 0.325 192 W C 1.804 178.368 176.519 0.075 0.000 1.170 192 W CA -0.669 56.611 57.345 -0.108 0.000 1.712 192 W CB 0.091 29.460 29.460 -0.152 0.000 1.068 192 W HN -0.028 nan 8.180 nan 0.000 0.592 193 K N 1.111 121.659 120.400 0.247 0.000 2.103 193 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 193 K C 1.087 177.791 176.600 0.172 0.000 1.048 193 K CA 1.992 58.412 56.287 0.222 0.000 0.930 193 K CB -0.463 32.129 32.500 0.152 0.000 0.716 193 K HN 0.327 nan 8.250 nan 0.000 0.444 194 D N -1.628 118.837 120.400 0.107 0.000 2.339 194 D HA 0.043 4.682 4.640 -0.001 0.000 0.217 194 D C 1.094 177.444 176.300 0.082 0.000 1.050 194 D CA 0.799 54.841 54.000 0.070 0.000 0.856 194 D CB 0.196 41.009 40.800 0.022 0.000 0.922 194 D HN 0.254 nan 8.370 nan 0.000 0.518 195 G N 0.407 109.311 108.800 0.173 0.000 2.234 195 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 195 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 195 G C 1.048 176.064 174.900 0.194 0.000 0.987 195 G CA 0.536 45.782 45.100 0.244 0.000 0.625 195 G HN 0.421 nan 8.290 nan 0.000 0.532 196 L N 0.255 121.522 121.223 0.074 0.000 2.072 196 L HA 0.141 4.481 4.340 -0.001 0.000 0.205 196 L C 3.331 180.228 176.870 0.045 0.000 1.079 196 L CA 1.678 56.554 54.840 0.060 0.000 0.752 196 L CB -0.672 41.397 42.059 0.017 0.000 0.906 196 L HN 0.393 nan 8.230 nan 0.000 0.436 197 A N 0.082 122.810 122.820 -0.153 0.000 1.908 197 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 197 A C 2.015 179.532 177.584 -0.111 0.000 1.181 197 A CA 1.629 53.431 52.037 -0.392 0.000 0.627 197 A CB -0.794 17.557 19.000 -1.081 0.000 0.818 197 A HN 0.296 nan 8.150 nan 0.000 0.445 198 F N 0.749 120.842 119.950 0.239 0.000 2.134 198 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 198 F C 2.414 178.351 175.800 0.228 0.000 1.097 198 F CA 1.414 59.577 58.000 0.271 0.000 1.264 198 F CB -0.534 38.660 39.000 0.323 0.000 1.001 198 F HN 0.269 nan 8.300 nan 0.000 0.479 199 N N 0.101 119.028 118.700 0.378 0.000 2.188 199 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 199 N C 2.056 177.677 175.510 0.185 0.000 1.018 199 N CA 1.245 54.492 53.050 0.330 0.000 0.858 199 N CB -0.417 38.257 38.487 0.312 0.000 0.989 199 N HN 0.268 nan 8.380 nan 0.000 0.426 200 A N 1.684 124.446 122.820 -0.096 0.000 1.930 200 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 200 A C 2.376 179.657 177.584 -0.504 0.000 1.175 200 A CA 0.739 52.249 52.037 -0.877 0.000 0.627 200 A CB -0.605 17.625 19.000 -1.284 0.000 0.815 200 A HN 0.155 nan 8.150 nan 0.000 0.443 201 L N -0.542 120.617 121.223 -0.108 0.000 2.017 201 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 201 L C 2.519 179.542 176.870 0.254 0.000 1.073 201 L CA 1.491 56.394 54.840 0.105 0.000 0.745 201 L CB -0.551 41.712 42.059 0.340 0.000 0.894 201 L HN 0.414 nan 8.230 nan 0.000 0.432 202 I N -1.246 119.569 120.570 0.408 0.000 2.142 202 I HA -0.357 3.813 4.170 -0.001 0.000 0.240 202 I C 2.697 178.939 176.117 0.209 0.000 1.078 202 I CA 1.346 62.910 61.300 0.440 0.000 1.343 202 I CB -0.740 37.575 38.000 0.525 0.000 1.046 202 I HN 0.362 nan 8.210 nan 0.000 0.405 203 H N 1.666 120.781 119.070 0.075 0.000 2.352 203 H HA -0.226 4.329 4.556 -0.001 0.000 0.299 203 H C 2.337 177.674 175.328 0.015 0.000 1.097 203 H CA 2.069 58.147 56.048 0.049 0.000 1.311 203 H CB 0.037 29.823 29.762 0.039 0.000 1.377 203 H HN 0.081 nan 8.280 nan 0.000 0.504 204 R N 0.114 120.629 120.500 0.025 0.000 2.139 204 R HA -0.156 4.183 4.340 -0.001 0.000 0.243 204 R C 1.673 177.746 176.300 -0.379 0.000 1.145 204 R CA 2.181 58.206 56.100 -0.125 0.000 0.976 204 R CB -0.518 29.639 30.300 -0.239 0.000 0.866 204 R HN 0.514 nan 8.270 nan 0.000 0.449 205 H N -1.510 117.376 119.070 -0.307 0.000 2.557 205 H HA 0.381 4.936 4.556 -0.001 0.000 0.281 205 H C 0.098 175.322 175.328 -0.173 0.000 0.990 205 H CA 0.355 56.198 56.048 -0.342 0.000 1.278 205 H CB 0.624 29.863 29.762 -0.871 0.000 1.451 205 H HN -0.123 nan 8.280 nan 0.000 0.516 206 R N 1.235 121.725 120.500 -0.018 0.000 2.653 206 R HA 0.159 4.499 4.340 -0.001 0.000 0.269 206 R C -2.384 173.859 176.300 -0.094 0.000 1.603 206 R CA -1.368 54.733 56.100 0.002 0.000 1.671 206 R CB 0.776 31.148 30.300 0.120 0.000 1.300 206 R HN 0.266 nan 8.270 nan 0.000 0.668 207 P HA -0.227 nan 4.420 nan 0.000 0.216 207 P C 1.152 178.381 177.300 -0.118 0.000 1.150 207 P CA 1.281 64.104 63.100 -0.462 0.000 0.843 207 P CB 0.303 31.715 31.700 -0.479 0.000 0.787 208 E N 0.664 120.821 120.200 -0.073 0.000 2.331 208 E HA -0.154 4.196 4.350 -0.001 0.000 0.199 208 E C 1.807 178.377 176.600 -0.050 0.000 1.008 208 E CA 0.947 57.325 56.400 -0.036 0.000 0.843 208 E CB -0.999 28.676 29.700 -0.041 0.000 0.761 208 E HN 0.324 nan 8.360 nan 0.000 0.507 209 L N 0.170 121.364 121.223 -0.048 0.000 2.375 209 L HA 0.179 4.518 4.340 -0.001 0.000 0.215 209 L C 0.907 177.800 176.870 0.038 0.000 1.108 209 L CA 0.285 55.075 54.840 -0.084 0.000 0.830 209 L CB 0.155 42.177 42.059 -0.062 0.000 0.959 209 L HN 0.043 nan 8.230 nan 0.000 0.457 210 I N 0.243 120.903 120.570 0.149 0.000 2.499 210 I HA 0.176 4.346 4.170 -0.001 0.000 0.288 210 I C -0.314 175.980 176.117 0.296 0.000 1.048 210 I CA -0.288 61.159 61.300 0.246 0.000 1.062 210 I CB 1.880 40.095 38.000 0.359 0.000 1.238 210 I HN 0.086 nan 8.210 nan 0.000 0.426 211 E N 5.371 125.682 120.200 0.185 0.000 1.924 211 E HA 0.054 4.404 4.350 -0.001 0.000 0.261 211 E C 0.152 176.820 176.600 0.114 0.000 1.088 211 E CA -0.238 56.252 56.400 0.149 0.000 0.909 211 E CB 0.731 30.480 29.700 0.082 0.000 1.112 211 E HN 0.525 nan 8.360 nan 0.000 0.425 212 Y N 3.459 123.761 120.300 0.004 0.000 2.200 212 Y HA -0.194 4.355 4.550 -0.001 0.000 0.290 212 Y C 1.569 177.443 175.900 -0.044 0.000 1.137 212 Y CA 2.164 60.218 58.100 -0.078 0.000 1.163 212 Y CB 0.341 38.614 38.460 -0.313 0.000 0.988 212 Y HN 0.408 nan 8.280 nan 0.000 0.518 213 D N -1.024 119.369 120.400 -0.011 0.000 2.363 213 D HA -0.078 4.562 4.640 -0.001 0.000 0.220 213 D C 1.410 177.654 176.300 -0.093 0.000 0.994 213 D CA 0.681 54.646 54.000 -0.059 0.000 0.890 213 D CB -0.477 40.339 40.800 0.026 0.000 0.906 213 D HN 0.319 nan 8.370 nan 0.000 0.530 214 K N 0.012 120.362 120.400 -0.084 0.000 2.365 214 K HA 0.094 4.414 4.320 -0.001 0.000 0.199 214 K C 0.502 177.036 176.600 -0.110 0.000 1.045 214 K CA 0.199 56.443 56.287 -0.071 0.000 0.962 214 K CB 0.089 32.568 32.500 -0.035 0.000 0.759 214 K HN 0.209 nan 8.250 nan 0.000 0.469 215 L N 2.297 123.399 121.223 -0.202 0.000 2.380 215 L HA 0.138 4.478 4.340 -0.001 0.000 0.273 215 L C 0.328 177.081 176.870 -0.195 0.000 1.138 215 L CA -0.369 54.340 54.840 -0.219 0.000 0.832 215 L CB 0.448 42.301 42.059 -0.343 0.000 1.124 215 L HN -0.018 nan 8.230 nan 0.000 0.454 216 R N 2.467 122.894 120.500 -0.122 0.000 2.393 216 R HA 0.171 4.510 4.340 -0.001 0.000 0.310 216 R C 0.647 176.905 176.300 -0.071 0.000 0.968 216 R CA -0.658 55.390 56.100 -0.086 0.000 0.867 216 R CB 1.822 32.089 30.300 -0.055 0.000 1.124 216 R HN 0.551 nan 8.270 nan 0.000 0.450 217 K N 1.643 122.007 120.400 -0.061 0.000 2.113 217 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 217 K C 0.569 177.154 176.600 -0.024 0.000 1.047 217 K CA 2.470 58.733 56.287 -0.039 0.000 0.928 217 K CB 0.088 32.570 32.500 -0.031 0.000 0.716 217 K HN 0.602 nan 8.250 nan 0.000 0.446 218 D N -0.807 119.579 120.400 -0.023 0.000 2.352 218 D HA -0.083 4.557 4.640 -0.001 0.000 0.232 218 D C -0.021 176.272 176.300 -0.012 0.000 1.055 218 D CA 0.285 54.277 54.000 -0.013 0.000 0.891 218 D CB 0.218 41.010 40.800 -0.013 0.000 0.897 218 D HN 0.032 nan 8.370 nan 0.000 0.529 219 D N 0.231 120.620 120.400 -0.018 0.000 2.795 219 D HA 0.126 4.766 4.640 -0.001 0.000 0.335 219 D C -1.516 174.776 176.300 -0.013 0.000 1.262 219 D CA -2.267 51.724 54.000 -0.015 0.000 0.885 219 D CB 0.915 41.702 40.800 -0.023 0.000 1.047 219 D HN -0.047 nan 8.370 nan 0.000 0.500 220 P HA -0.161 nan 4.420 nan 0.000 0.215 220 P C 1.603 178.901 177.300 -0.004 0.000 1.153 220 P CA 0.660 63.766 63.100 0.011 0.000 0.853 220 P CB 0.502 32.221 31.700 0.032 0.000 0.788 221 V N 0.173 120.085 119.914 -0.003 0.000 2.407 221 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 221 V C 2.613 178.683 176.094 -0.040 0.000 1.055 221 V CA 2.500 64.792 62.300 -0.014 0.000 1.049 221 V CB -2.022 29.804 31.823 0.005 0.000 0.662 221 V HN 0.186 nan 8.190 nan 0.000 0.455 222 T N 0.350 114.886 114.554 -0.029 0.000 2.770 222 T HA -0.124 4.225 4.350 -0.001 0.000 0.263 222 T C 1.872 176.543 174.700 -0.049 0.000 1.039 222 T CA 1.502 63.584 62.100 -0.030 0.000 1.142 222 T CB -0.368 68.489 68.868 -0.018 0.000 0.868 222 T HN 0.436 nan 8.240 nan 0.000 0.435 223 N N 1.519 120.190 118.700 -0.048 0.000 2.069 223 N HA -0.017 4.722 4.740 -0.001 0.000 0.191 223 N C 1.894 177.346 175.510 -0.097 0.000 1.031 223 N CA 0.988 54.014 53.050 -0.041 0.000 0.852 223 N CB -0.684 37.793 38.487 -0.016 0.000 1.018 223 N HN 0.319 nan 8.380 nan 0.000 0.423 224 L N 0.977 122.080 121.223 -0.200 0.000 1.976 224 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 224 L C 2.001 178.301 176.870 -0.951 0.000 1.071 224 L CA 1.023 55.493 54.840 -0.616 0.000 0.746 224 L CB -0.545 41.194 42.059 -0.534 0.000 0.890 224 L HN 0.119 nan 8.230 nan 0.000 0.432 225 N N 0.195 118.616 118.700 -0.465 0.000 2.104 225 N HA -0.230 4.510 4.740 -0.001 0.000 0.190 225 N C 1.655 177.128 175.510 -0.063 0.000 1.024 225 N CA 1.610 54.547 53.050 -0.189 0.000 0.853 225 N CB -0.635 37.833 38.487 -0.032 0.000 1.008 225 N HN 0.304 nan 8.380 nan 0.000 0.424 226 N N 0.788 119.460 118.700 -0.047 0.000 2.018 226 N HA -0.147 4.592 4.740 -0.001 0.000 0.196 226 N C 1.559 177.144 175.510 0.125 0.000 1.043 226 N CA 2.078 55.158 53.050 0.051 0.000 0.856 226 N CB -0.372 38.144 38.487 0.048 0.000 1.042 226 N HN 0.258 nan 8.380 nan 0.000 0.423 227 A N -0.522 122.359 122.820 0.102 0.000 1.902 227 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 227 A C 1.929 179.782 177.584 0.448 0.000 1.181 227 A CA 1.174 53.383 52.037 0.287 0.000 0.623 227 A CB -0.948 18.250 19.000 0.330 0.000 0.818 227 A HN 0.361 nan 8.150 nan 0.000 0.443 228 F N 1.054 121.131 119.950 0.211 0.000 2.102 228 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 228 F C 2.618 178.523 175.800 0.175 0.000 1.105 228 F CA 1.065 59.184 58.000 0.199 0.000 1.239 228 F CB -1.167 37.869 39.000 0.061 0.000 0.991 228 F HN 0.596 nan 8.300 nan 0.000 0.474 229 E N 0.259 120.653 120.200 0.323 0.000 2.107 229 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 229 E C 2.179 178.917 176.600 0.229 0.000 0.982 229 E CA 1.502 58.033 56.400 0.217 0.000 0.809 229 E CB -0.945 28.852 29.700 0.162 0.000 0.756 229 E HN 0.247 nan 8.360 nan 0.000 0.459 230 V N 2.097 122.185 119.914 0.289 0.000 2.343 230 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 230 V C 2.677 178.973 176.094 0.337 0.000 1.051 230 V CA 2.006 64.531 62.300 0.374 0.000 1.036 230 V CB -0.746 31.273 31.823 0.328 0.000 0.654 230 V HN 0.470 nan 8.190 nan 0.000 0.451 231 A N -0.570 122.419 122.820 0.282 0.000 1.930 231 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 231 A C 2.291 179.902 177.584 0.045 0.000 1.175 231 A CA 1.883 53.993 52.037 0.123 0.000 0.627 231 A CB -0.452 18.617 19.000 0.115 0.000 0.815 231 A HN 0.627 nan 8.150 nan 0.000 0.443 232 E N -0.397 119.863 120.200 0.099 0.000 2.072 232 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 232 E C 2.095 178.676 176.600 -0.033 0.000 0.985 232 E CA 1.228 57.647 56.400 0.030 0.000 0.801 232 E CB -0.089 29.644 29.700 0.055 0.000 0.750 232 E HN 0.534 nan 8.360 nan 0.000 0.452 233 K N -0.797 119.573 120.400 -0.051 0.000 2.076 233 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 233 K C 1.597 177.985 176.600 -0.354 0.000 1.051 233 K CA 1.124 57.258 56.287 -0.254 0.000 0.949 233 K CB 0.090 32.356 32.500 -0.390 0.000 0.726 233 K HN 0.236 nan 8.250 nan 0.000 0.443 234 Y N -0.552 119.763 120.300 0.025 0.000 2.507 234 Y HA 0.142 4.691 4.550 -0.001 0.000 0.263 234 Y C 1.574 177.471 175.900 -0.005 0.000 1.093 234 Y CA 0.120 58.236 58.100 0.026 0.000 1.285 234 Y CB 0.606 39.103 38.460 0.062 0.000 1.115 234 Y HN -0.100 nan 8.280 nan 0.000 0.533 235 L N -0.808 120.458 121.223 0.072 0.000 2.766 235 L HA 0.176 4.516 4.340 -0.001 0.000 0.242 235 L C 0.001 176.791 176.870 -0.133 0.000 1.136 235 L CA 0.117 54.919 54.840 -0.063 0.000 0.933 235 L CB 0.275 42.214 42.059 -0.201 0.000 1.241 235 L HN 0.023 nan 8.230 nan 0.000 0.522 236 D N 1.708 122.049 120.400 -0.098 0.000 2.723 236 D HA -0.212 4.428 4.640 -0.001 0.000 0.236 236 D C -0.312 175.898 176.300 -0.150 0.000 1.138 236 D CA 0.713 54.645 54.000 -0.112 0.000 0.676 236 D CB -0.942 39.797 40.800 -0.102 0.000 1.069 236 D HN 0.298 nan 8.370 nan 0.000 0.430 237 I N 0.483 120.954 120.570 -0.165 0.000 2.330 237 I HA 0.328 4.498 4.170 -0.001 0.000 0.286 237 I C -1.927 174.169 176.117 -0.035 0.000 1.025 237 I CA -2.014 59.184 61.300 -0.169 0.000 1.197 237 I CB 1.459 39.237 38.000 -0.370 0.000 1.358 237 I HN -0.137 nan 8.210 nan 0.000 0.467 238 P HA 0.035 nan 4.420 nan 0.000 0.267 238 P C -0.664 176.679 177.300 0.070 0.000 1.200 238 P CA -0.258 62.840 63.100 -0.003 0.000 0.772 238 P CB 0.469 32.139 31.700 -0.050 0.000 0.855 239 K N 2.462 122.859 120.400 -0.004 0.000 2.451 239 K HA 0.109 4.428 4.320 -0.001 0.000 0.280 239 K C 0.911 177.361 176.600 -0.250 0.000 1.020 239 K CA 0.712 56.903 56.287 -0.161 0.000 1.008 239 K CB 0.167 32.574 32.500 -0.155 0.000 0.917 239 K HN 0.508 nan 8.250 nan 0.000 0.478 240 M N 2.431 121.693 119.600 -0.564 0.000 2.249 240 M HA 0.161 4.641 4.480 -0.001 0.000 0.318 240 M C -0.357 175.641 176.300 -0.503 0.000 0.930 240 M CA 0.037 55.117 55.300 -0.367 0.000 1.080 240 M CB 0.616 33.177 32.600 -0.065 0.000 1.797 240 M HN 0.340 nan 8.290 nan 0.000 0.619 241 L N 0.286 120.947 121.223 -0.936 0.000 2.334 241 L HA 0.490 4.829 4.340 -0.001 0.000 0.273 241 L C -0.464 176.093 176.870 -0.520 0.000 1.013 241 L CA -0.750 53.683 54.840 -0.679 0.000 0.816 241 L CB 1.607 43.217 42.059 -0.749 0.000 1.278 241 L HN -0.049 nan 8.230 nan 0.000 0.431 242 D N 0.852 121.158 120.400 -0.158 0.000 2.280 242 D HA 0.287 4.927 4.640 -0.001 0.000 0.236 242 D C 0.565 176.979 176.300 0.189 0.000 1.082 242 D CA -0.075 53.936 54.000 0.017 0.000 0.834 242 D CB 2.352 43.150 40.800 -0.003 0.000 1.100 242 D HN 0.686 nan 8.370 nan 0.000 0.486 243 A N 4.818 127.836 122.820 0.330 0.000 1.892 243 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 243 A C 1.786 179.454 177.584 0.140 0.000 1.188 243 A CA 1.382 53.570 52.037 0.252 0.000 0.631 243 A CB -0.262 18.815 19.000 0.128 0.000 0.822 243 A HN 0.709 nan 8.150 nan 0.000 0.447 244 E N 0.297 120.556 120.200 0.100 0.000 2.118 244 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 244 E C 1.356 177.996 176.600 0.067 0.000 0.992 244 E CA 1.408 57.849 56.400 0.067 0.000 0.804 244 E CB -0.559 29.169 29.700 0.047 0.000 0.741 244 E HN 0.607 nan 8.360 nan 0.000 0.458 245 D N 1.022 121.464 120.400 0.070 0.000 2.117 245 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 245 D C 2.040 178.392 176.300 0.088 0.000 0.987 245 D CA 0.635 54.671 54.000 0.060 0.000 0.829 245 D CB -0.151 40.672 40.800 0.039 0.000 0.961 245 D HN 0.124 nan 8.370 nan 0.000 0.460 246 I N 0.705 121.353 120.570 0.130 0.000 2.142 246 I HA -0.174 3.996 4.170 -0.001 0.000 0.240 246 I C 2.546 178.745 176.117 0.135 0.000 1.078 246 I CA 0.690 62.092 61.300 0.170 0.000 1.343 246 I CB -1.174 36.981 38.000 0.258 0.000 1.046 246 I HN -0.075 nan 8.210 nan 0.000 0.405 247 V N 1.627 121.607 119.914 0.111 0.000 2.490 247 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 247 V C 2.038 178.170 176.094 0.064 0.000 1.061 247 V CA 1.554 63.903 62.300 0.081 0.000 1.064 247 V CB -0.735 31.126 31.823 0.063 0.000 0.670 247 V HN 0.439 nan 8.190 nan 0.000 0.461 248 N N -0.647 118.088 118.700 0.059 0.000 2.446 248 N HA -0.013 4.727 4.740 -0.001 0.000 0.179 248 N C 0.704 176.239 175.510 0.042 0.000 1.054 248 N CA 0.461 53.537 53.050 0.043 0.000 0.905 248 N CB 0.124 38.632 38.487 0.035 0.000 0.973 248 N HN 0.416 nan 8.380 nan 0.000 0.448 249 T N 0.393 114.980 114.554 0.056 0.000 2.767 249 T HA 0.449 4.798 4.350 -0.001 0.000 0.284 249 T C 1.274 176.008 174.700 0.058 0.000 0.973 249 T CA -0.522 61.609 62.100 0.052 0.000 0.996 249 T CB 2.036 70.941 68.868 0.063 0.000 0.927 249 T HN 0.068 nan 8.240 nan 0.000 0.456 250 A N 3.670 126.513 122.820 0.038 0.000 1.917 250 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 250 A C 1.410 179.021 177.584 0.046 0.000 1.182 250 A CA 1.335 53.392 52.037 0.034 0.000 0.633 250 A CB -0.105 18.902 19.000 0.011 0.000 0.819 250 A HN 0.678 nan 8.150 nan 0.000 0.448 251 R N -0.036 120.483 120.500 0.032 0.000 2.472 251 R HA 0.352 4.691 4.340 -0.001 0.000 0.294 251 R C -3.096 173.245 176.300 0.068 0.000 1.243 251 R CA -2.027 54.084 56.100 0.018 0.000 1.023 251 R CB 1.167 31.397 30.300 -0.118 0.000 1.157 251 R HN 0.119 nan 8.270 nan 0.000 0.530 252 P HA -0.045 nan 4.420 nan 0.000 0.268 252 P C -0.785 176.612 177.300 0.162 0.000 1.208 252 P CA -0.116 63.085 63.100 0.168 0.000 0.777 252 P CB 0.598 32.440 31.700 0.236 0.000 0.875 253 D N 0.610 121.080 120.400 0.116 0.000 2.401 253 D HA -0.054 4.585 4.640 -0.001 0.000 0.254 253 D C 1.381 177.734 176.300 0.088 0.000 1.192 253 D CA 0.129 54.180 54.000 0.085 0.000 0.885 253 D CB 0.575 41.404 40.800 0.049 0.000 1.147 253 D HN 0.426 nan 8.370 nan 0.000 0.478 254 E N 3.339 123.597 120.200 0.097 0.000 2.216 254 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 254 E C 0.895 177.466 176.600 -0.048 0.000 0.988 254 E CA 0.585 57.065 56.400 0.133 0.000 0.834 254 E CB -0.007 29.864 29.700 0.285 0.000 0.772 254 E HN 0.558 nan 8.360 nan 0.000 0.479 255 E N 1.571 121.635 120.200 -0.228 0.000 2.158 255 E HA -0.040 4.310 4.350 -0.001 0.000 0.191 255 E C 2.080 178.571 176.600 -0.182 0.000 0.982 255 E CA 0.999 57.081 56.400 -0.529 0.000 0.823 255 E CB -0.423 28.314 29.700 -1.605 0.000 0.766 255 E HN 0.349 nan 8.360 nan 0.000 0.468 256 A N 2.313 125.102 122.820 -0.051 0.000 1.908 256 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 256 A C 2.319 179.963 177.584 0.100 0.000 1.181 256 A CA 1.414 53.491 52.037 0.066 0.000 0.627 256 A CB -0.491 18.491 19.000 -0.029 0.000 0.818 256 A HN 0.157 nan 8.150 nan 0.000 0.445 257 I N -0.356 120.254 120.570 0.067 0.000 2.142 257 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 257 I C 2.680 178.778 176.117 -0.032 0.000 1.078 257 I CA 1.741 63.083 61.300 0.069 0.000 1.343 257 I CB -1.372 36.656 38.000 0.047 0.000 1.046 257 I HN 0.382 nan 8.210 nan 0.000 0.405 258 M N -0.048 119.437 119.600 -0.192 0.000 2.144 258 M HA -0.216 4.264 4.480 -0.001 0.000 0.260 258 M C 2.263 178.543 176.300 -0.034 0.000 1.067 258 M CA 1.913 56.999 55.300 -0.356 0.000 1.095 258 M CB -0.834 31.517 32.600 -0.415 0.000 1.365 258 M HN 0.254 nan 8.290 nan 0.000 0.406 259 T N -0.394 114.238 114.554 0.129 0.000 2.652 259 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 259 T C 1.556 176.450 174.700 0.324 0.000 1.039 259 T CA 1.566 63.778 62.100 0.187 0.000 1.153 259 T CB -0.434 68.582 68.868 0.246 0.000 0.863 259 T HN 0.360 nan 8.240 nan 0.000 0.428 260 Y N 1.615 122.032 120.300 0.195 0.000 2.163 260 Y HA -0.089 4.461 4.550 -0.001 0.000 0.288 260 Y C 2.354 178.470 175.900 0.361 0.000 1.136 260 Y CA 0.378 58.637 58.100 0.264 0.000 1.147 260 Y CB -0.720 37.831 38.460 0.153 0.000 0.987 260 Y HN -0.029 nan 8.280 nan 0.000 0.509 261 V N 0.222 120.251 119.914 0.191 0.000 2.392 261 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 261 V C 2.611 178.847 176.094 0.236 0.000 1.059 261 V CA 2.161 64.521 62.300 0.100 0.000 1.051 261 V CB -1.352 30.414 31.823 -0.096 0.000 0.658 261 V HN 0.628 nan 8.190 nan 0.000 0.455 262 S N -0.554 115.245 115.700 0.164 0.000 2.419 262 S HA -0.196 4.273 4.470 -0.001 0.000 0.233 262 S C 2.011 176.782 174.600 0.284 0.000 1.016 262 S CA 1.725 60.011 58.200 0.144 0.000 0.974 262 S CB -0.477 62.806 63.200 0.137 0.000 0.786 262 S HN 0.501 nan 8.310 nan 0.000 0.492 263 S N 1.036 116.941 115.700 0.342 0.000 2.406 263 S HA 0.149 4.619 4.470 -0.001 0.000 0.228 263 S C 1.302 175.929 174.600 0.046 0.000 1.020 263 S CA 0.933 59.284 58.200 0.252 0.000 0.965 263 S CB -0.528 62.786 63.200 0.191 0.000 0.798 263 S HN 0.568 nan 8.310 nan 0.000 0.488 264 F N 0.552 120.453 119.950 -0.083 0.000 2.102 264 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 264 F C 2.155 177.887 175.800 -0.113 0.000 1.105 264 F CA 1.007 58.943 58.000 -0.107 0.000 1.239 264 F CB -1.009 38.138 39.000 0.245 0.000 0.991 264 F HN 0.244 nan 8.300 nan 0.000 0.474 265 Y N 0.310 120.542 120.300 -0.114 0.000 2.128 265 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 265 Y C 2.784 178.382 175.900 -0.504 0.000 1.154 265 Y CA 2.096 59.757 58.100 -0.731 0.000 1.149 265 Y CB -0.634 37.218 38.460 -1.014 0.000 0.976 265 Y HN 0.092 nan 8.280 nan 0.000 0.505 266 H N -0.745 118.271 119.070 -0.090 0.000 2.462 266 H HA 0.053 4.609 4.556 -0.001 0.000 0.292 266 H C 2.320 177.522 175.328 -0.209 0.000 1.049 266 H CA 0.987 56.962 56.048 -0.122 0.000 1.334 266 H CB -0.548 29.237 29.762 0.037 0.000 1.404 266 H HN 0.517 nan 8.280 nan 0.000 0.544 267 A N 0.694 123.376 122.820 -0.230 0.000 2.015 267 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 267 A C 1.294 178.654 177.584 -0.373 0.000 1.163 267 A CA 0.992 52.789 52.037 -0.400 0.000 0.646 267 A CB -0.537 18.031 19.000 -0.720 0.000 0.806 267 A HN 0.169 nan 8.150 nan 0.000 0.448 268 F N -0.127 119.721 119.950 -0.170 0.000 2.664 268 F HA 0.132 4.658 4.527 -0.001 0.000 0.303 268 F C 2.152 177.868 175.800 -0.141 0.000 1.092 268 F CA 0.110 57.999 58.000 -0.185 0.000 1.305 268 F CB -0.093 38.669 39.000 -0.396 0.000 1.054 268 F HN 0.272 nan 8.300 nan 0.000 0.565 269 S N -1.338 114.318 115.700 -0.075 0.000 2.524 269 S HA 0.118 4.588 4.470 -0.001 0.000 0.216 269 S C 1.938 176.531 174.600 -0.012 0.000 0.987 269 S CA 0.523 58.641 58.200 -0.137 0.000 0.909 269 S CB -0.331 62.693 63.200 -0.294 0.000 0.781 269 S HN 0.235 nan 8.310 nan 0.000 0.521 270 G N 0.678 109.494 108.800 0.028 0.000 3.262 270 G HA2 0.590 4.550 3.960 -0.001 0.000 0.228 270 G HA3 0.590 4.550 3.960 -0.001 0.000 0.228 270 G C 0.173 175.116 174.900 0.072 0.000 1.197 270 G CA 0.190 45.316 45.100 0.044 0.000 0.819 270 G HN 0.777 nan 8.290 nan 0.000 0.531 271 A N -0.853 122.028 122.820 0.101 0.000 2.386 271 A HA 0.883 5.203 4.320 -0.001 0.000 0.308 271 A C -0.317 177.333 177.584 0.110 0.000 1.128 271 A CA -0.574 51.534 52.037 0.119 0.000 0.789 271 A CB 1.735 20.844 19.000 0.182 0.000 1.325 271 A HN 1.178 nan 8.150 nan 0.000 0.437 272 L N 0.000 121.276 121.223 0.089 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 272 L CA 0.000 54.882 54.840 0.070 0.000 0.813 272 L CB 0.000 42.109 42.059 0.083 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502