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 2p1i_1_A DATA FIRST_RESID 47 DATA SEQUENCE MYPEVWNFYK KAEASFWTAE EIDLSSDLKD FEKLNVNEKH FIKHVLAFFA DATA SEQUENCE ASXXXXXENL ASKFLREVEI IEAKKFYSFQ IAVENIHSET YSLLIDNYIK DATA SEQUENCE DEKERLNLFH AIENIPAIKN KALWAAKWIN DTNSFAERIV ANACVEGILF DATA SEQUENCE SGSFCAIFWF KKQNKLHGLT FSNELISRDE GLHTDFNcLI YSLLENKLPE DATA SEQUENCE NVVQNIVKEA VEVERSFICE SLPCDLIGMN SRLMSQYIEF VADRLLEcLG DATA SEQUENCE CSKVFHSKNP FNW 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.358 176.300 0.096 0.000 1.140 47 M CA 0.000 55.368 55.300 0.114 0.000 0.988 47 M CB 0.000 32.605 32.600 0.008 0.000 1.302 48 Y N 0.982 121.296 120.300 0.023 0.000 2.662 48 Y HA 0.459 5.063 4.550 0.091 0.000 0.358 48 Y C -2.036 173.942 175.900 0.130 0.000 1.041 48 Y CA -1.780 56.359 58.100 0.065 0.000 1.184 48 Y CB 0.127 38.631 38.460 0.073 0.000 1.114 48 Y HN 0.399 nan 8.280 nan 0.000 0.650 49 P HA -0.191 nan 4.420 nan 0.000 0.223 49 P C 1.112 178.589 177.300 0.297 0.000 1.144 49 P CA 1.401 64.637 63.100 0.227 0.000 0.783 49 P CB 0.670 32.445 31.700 0.126 0.000 0.771 50 E N -0.424 119.943 120.200 0.277 0.000 2.166 50 E HA -0.043 4.362 4.350 0.090 0.000 0.192 50 E C 1.918 178.791 176.600 0.454 0.000 0.967 50 E CA 0.237 56.824 56.400 0.312 0.000 0.840 50 E CB -0.071 29.765 29.700 0.228 0.000 0.795 50 E HN -0.127 nan 8.360 nan 0.000 0.470 51 V N 1.345 121.481 119.914 0.371 0.000 2.332 51 V HA -0.268 3.907 4.120 0.090 0.000 0.248 51 V C 2.025 178.447 176.094 0.546 0.000 1.055 51 V CA 1.873 64.421 62.300 0.412 0.000 1.038 51 V CB -0.733 31.288 31.823 0.331 0.000 0.651 51 V HN 0.561 nan 8.190 nan 0.000 0.450 52 W N 1.190 122.669 121.300 0.300 0.000 2.374 52 W HA -0.168 4.547 4.660 0.091 0.000 0.288 52 W C 2.259 178.962 176.519 0.307 0.000 1.218 52 W CA 1.543 59.051 57.345 0.271 0.000 1.245 52 W CB -0.193 29.371 29.460 0.173 0.000 1.126 52 W HN 0.410 nan 8.180 nan 0.000 0.545 53 N N 0.290 119.197 118.700 0.344 0.000 2.223 53 N HA -0.185 4.609 4.740 0.090 0.000 0.185 53 N C 1.393 176.936 175.510 0.055 0.000 1.016 53 N CA 1.504 54.643 53.050 0.149 0.000 0.863 53 N CB -1.076 37.493 38.487 0.138 0.000 0.983 53 N HN 0.141 nan 8.380 nan 0.000 0.429 54 F N 0.096 120.124 119.950 0.130 0.000 2.259 54 F HA -0.077 4.504 4.527 0.090 0.000 0.298 54 F C 2.353 178.315 175.800 0.270 0.000 1.088 54 F CA 0.469 58.570 58.000 0.168 0.000 1.358 54 F CB -0.571 38.456 39.000 0.045 0.000 1.040 54 F HN 0.039 nan 8.300 nan 0.000 0.505 55 Y N 0.827 121.240 120.300 0.188 0.000 2.184 55 Y HA -0.144 4.460 4.550 0.091 0.000 0.290 55 Y C 2.176 177.835 175.900 -0.402 0.000 1.129 55 Y CA 1.505 59.531 58.100 -0.124 0.000 1.144 55 Y CB -0.182 37.994 38.460 -0.473 0.000 0.995 55 Y HN -0.274 nan 8.280 nan 0.000 0.513 56 K N 0.655 120.801 120.400 -0.424 0.000 2.362 56 K HA -0.093 4.281 4.320 0.090 0.000 0.200 56 K C 1.796 178.228 176.600 -0.280 0.000 1.046 56 K CA 1.098 57.147 56.287 -0.396 0.000 0.952 56 K CB -0.088 32.262 32.500 -0.249 0.000 0.753 56 K HN 0.291 nan 8.250 nan 0.000 0.466 57 K N -0.513 119.770 120.400 -0.195 0.000 2.202 57 K HA 0.194 4.568 4.320 0.090 0.000 0.201 57 K C 1.738 178.304 176.600 -0.057 0.000 1.051 57 K CA 0.833 57.060 56.287 -0.099 0.000 0.977 57 K CB -0.017 32.431 32.500 -0.086 0.000 0.792 57 K HN -0.012 nan 8.250 nan 0.000 0.469 58 A N 1.078 123.853 122.820 -0.076 0.000 1.873 58 A HA -0.165 4.209 4.320 0.090 0.000 0.215 58 A C 2.107 179.605 177.584 -0.143 0.000 1.186 58 A CA 1.713 53.742 52.037 -0.014 0.000 0.616 58 A CB -0.673 18.283 19.000 -0.074 0.000 0.823 58 A HN 0.496 nan 8.150 nan 0.000 0.442 59 E N -0.273 119.452 120.200 -0.790 0.000 2.038 59 E HA -0.180 4.224 4.350 0.090 0.000 0.195 59 E C 1.889 178.356 176.600 -0.222 0.000 1.000 59 E CA 1.178 57.032 56.400 -0.910 0.000 0.803 59 E CB -0.220 28.806 29.700 -1.123 0.000 0.750 59 E HN 0.523 nan 8.360 nan 0.000 0.448 60 A N 0.031 122.747 122.820 -0.172 0.000 2.252 60 A HA 0.006 4.380 4.320 0.090 0.000 0.207 60 A C 1.679 179.300 177.584 0.062 0.000 1.194 60 A CA 0.934 52.951 52.037 -0.033 0.000 0.809 60 A CB -0.050 18.922 19.000 -0.046 0.000 0.814 60 A HN 0.157 nan 8.150 nan 0.000 0.482 61 S N -1.512 114.262 115.700 0.123 0.000 2.780 61 S HA 0.277 4.802 4.470 0.090 0.000 0.248 61 S C -0.032 174.761 174.600 0.322 0.000 1.036 61 S CA -0.640 57.671 58.200 0.185 0.000 1.061 61 S CB -0.463 62.829 63.200 0.153 0.000 1.037 61 S HN 0.381 nan 8.310 nan 0.000 0.584 62 F N 4.551 124.624 119.950 0.206 0.000 2.572 62 F HA 0.438 5.020 4.527 0.091 0.000 0.370 62 F C -0.008 175.945 175.800 0.255 0.000 1.103 62 F CA 0.198 58.330 58.000 0.221 0.000 1.286 62 F CB 0.444 39.592 39.000 0.246 0.000 1.105 62 F HN 0.361 nan 8.300 nan 0.000 0.583 63 W N 4.990 125.854 121.300 -0.727 0.000 3.118 63 W HA 0.560 5.273 4.660 0.088 0.000 0.328 63 W C -1.837 174.268 176.519 -0.691 0.000 1.239 63 W CA -1.001 56.043 57.345 -0.502 0.000 1.176 63 W CB 0.837 30.127 29.460 -0.284 0.000 1.433 63 W HN 0.632 nan 8.180 nan 0.000 0.562 64 T N -0.227 114.229 114.554 -0.163 0.000 2.926 64 T HA 0.546 4.950 4.350 0.090 0.000 0.289 64 T C 0.843 175.572 174.700 0.049 0.000 1.054 64 T CA 0.271 62.219 62.100 -0.254 0.000 1.015 64 T CB 1.663 70.451 68.868 -0.133 0.000 1.167 64 T HN 0.660 nan 8.240 nan 0.000 0.526 65 A N 0.933 123.720 122.820 -0.056 0.000 2.216 65 A HA 0.064 4.439 4.320 0.090 0.000 0.214 65 A C 1.733 179.341 177.584 0.040 0.000 1.160 65 A CA 0.883 52.939 52.037 0.032 0.000 0.725 65 A CB -0.383 18.584 19.000 -0.056 0.000 0.784 65 A HN 0.822 nan 8.150 nan 0.000 0.472 66 E N 0.406 120.630 120.200 0.039 0.000 2.435 66 E HA -0.103 4.301 4.350 0.090 0.000 0.195 66 E C 0.627 177.262 176.600 0.058 0.000 1.029 66 E CA 0.698 57.118 56.400 0.034 0.000 0.865 66 E CB -0.177 29.541 29.700 0.029 0.000 0.833 66 E HN 0.832 nan 8.360 nan 0.000 0.510 67 E N 0.364 120.625 120.200 0.102 0.000 2.437 67 E HA 0.073 4.477 4.350 0.090 0.000 0.189 67 E C 1.358 178.039 176.600 0.135 0.000 1.054 67 E CA -0.076 56.394 56.400 0.118 0.000 0.874 67 E CB 0.331 30.119 29.700 0.148 0.000 1.011 67 E HN 0.126 nan 8.360 nan 0.000 0.474 68 I N 0.481 121.101 120.570 0.084 0.000 2.729 68 I HA -0.037 4.187 4.170 0.090 0.000 0.256 68 I C 0.034 176.161 176.117 0.017 0.000 1.115 68 I CA 0.438 61.780 61.300 0.070 0.000 1.446 68 I CB -0.428 37.567 38.000 -0.008 0.000 1.176 68 I HN 0.016 nan 8.210 nan 0.000 0.446 69 D N 2.110 122.493 120.400 -0.029 0.000 3.038 69 D HA -0.172 4.522 4.640 0.090 0.000 0.229 69 D C 1.042 177.266 176.300 -0.126 0.000 1.182 69 D CA 0.325 54.289 54.000 -0.061 0.000 0.852 69 D CB -1.058 39.723 40.800 -0.033 0.000 0.932 69 D HN 0.235 nan 8.370 nan 0.000 0.406 70 L N 0.282 121.376 121.223 -0.216 0.000 2.757 70 L HA -0.216 4.178 4.340 0.090 0.000 0.243 70 L C 2.391 179.087 176.870 -0.290 0.000 1.182 70 L CA 0.992 55.574 54.840 -0.430 0.000 0.851 70 L CB -0.726 41.075 42.059 -0.431 0.000 0.989 70 L HN 0.308 nan 8.230 nan 0.000 0.457 71 S N -1.135 114.488 115.700 -0.128 0.000 2.393 71 S HA -0.289 4.235 4.470 0.090 0.000 0.234 71 S C 1.869 176.486 174.600 0.027 0.000 1.064 71 S CA 2.086 60.260 58.200 -0.043 0.000 1.088 71 S CB -0.468 62.716 63.200 -0.027 0.000 0.939 71 S HN 0.474 nan 8.310 nan 0.000 0.448 72 S N 0.667 116.414 115.700 0.078 0.000 2.524 72 S HA 0.236 4.760 4.470 0.090 0.000 0.215 72 S C -0.341 174.374 174.600 0.191 0.000 0.986 72 S CA -0.219 58.048 58.200 0.111 0.000 0.911 72 S CB 0.220 63.457 63.200 0.061 0.000 0.805 72 S HN 0.413 nan 8.310 nan 0.000 0.501 73 D N 1.582 122.246 120.400 0.440 0.000 2.621 73 D HA 0.230 4.924 4.640 0.090 0.000 0.274 73 D C 0.340 176.776 176.300 0.227 0.000 1.215 73 D CA -0.062 54.083 54.000 0.242 0.000 0.810 73 D CB 0.864 41.621 40.800 -0.071 0.000 1.248 73 D HN 0.285 nan 8.370 nan 0.000 0.517 74 L N -1.686 119.671 121.223 0.224 0.000 2.731 74 L HA 0.355 4.749 4.340 0.090 0.000 0.240 74 L C 1.370 178.308 176.870 0.114 0.000 1.120 74 L CA -0.219 54.737 54.840 0.193 0.000 0.913 74 L CB 0.283 42.427 42.059 0.141 0.000 1.213 74 L HN -0.197 nan 8.230 nan 0.000 0.515 75 K N 0.466 120.915 120.400 0.082 0.000 2.057 75 K HA -0.083 4.292 4.320 0.090 0.000 0.206 75 K C 1.226 177.845 176.600 0.031 0.000 1.050 75 K CA 1.608 57.925 56.287 0.050 0.000 0.935 75 K CB -0.283 32.237 32.500 0.033 0.000 0.715 75 K HN 0.220 nan 8.250 nan 0.000 0.439 76 D N 0.864 121.265 120.400 0.002 0.000 2.104 76 D HA -0.164 4.531 4.640 0.090 0.000 0.194 76 D C 1.612 177.881 176.300 -0.052 0.000 0.994 76 D CA 1.003 54.971 54.000 -0.053 0.000 0.830 76 D CB -0.250 40.473 40.800 -0.128 0.000 0.959 76 D HN 0.098 nan 8.370 nan 0.000 0.452 77 F N 1.563 121.375 119.950 -0.230 0.000 2.407 77 F HA -0.072 4.495 4.527 0.067 0.000 0.299 77 F C 1.774 177.464 175.800 -0.184 0.000 1.097 77 F CA 0.920 58.740 58.000 -0.301 0.000 1.422 77 F CB 0.285 39.017 39.000 -0.447 0.000 1.067 77 F HN -0.158 nan 8.300 nan 0.000 0.539 78 E N -0.281 120.043 120.200 0.207 0.000 2.415 78 E HA -0.009 4.395 4.350 0.090 0.000 0.197 78 E C 1.828 178.440 176.600 0.021 0.000 1.007 78 E CA 0.213 56.696 56.400 0.138 0.000 0.890 78 E CB -0.226 29.550 29.700 0.127 0.000 0.891 78 E HN 0.424 nan 8.360 nan 0.000 0.496 79 K N 0.423 120.819 120.400 -0.006 0.000 2.366 79 K HA 0.011 4.385 4.320 0.090 0.000 0.198 79 K C 0.860 177.417 176.600 -0.071 0.000 1.044 79 K CA -0.077 56.190 56.287 -0.034 0.000 0.973 79 K CB 0.082 32.564 32.500 -0.029 0.000 0.767 79 K HN -0.030 nan 8.250 nan 0.000 0.475 80 L N 1.605 122.748 121.223 -0.132 0.000 2.435 80 L HA -0.104 4.290 4.340 0.090 0.000 0.258 80 L C 0.512 177.292 176.870 -0.150 0.000 1.257 80 L CA 0.644 55.376 54.840 -0.180 0.000 0.823 80 L CB 0.043 41.876 42.059 -0.378 0.000 1.111 80 L HN 0.263 nan 8.230 nan 0.000 0.543 81 N N -1.966 116.659 118.700 -0.125 0.000 2.592 81 N HA 0.326 5.121 4.740 0.090 0.000 0.292 81 N C 0.472 175.923 175.510 -0.098 0.000 1.260 81 N CA -0.236 52.764 53.050 -0.083 0.000 0.910 81 N CB 0.453 38.919 38.487 -0.036 0.000 1.257 81 N HN 0.333 nan 8.380 nan 0.000 0.569 82 V N -2.001 117.884 119.914 -0.049 0.000 2.867 82 V HA -0.040 4.134 4.120 0.090 0.000 0.260 82 V C 0.401 176.504 176.094 0.014 0.000 1.099 82 V CA 1.669 63.954 62.300 -0.025 0.000 1.122 82 V CB -1.252 30.581 31.823 0.017 0.000 0.708 82 V HN 0.647 nan 8.190 nan 0.000 0.490 83 N N -0.264 118.450 118.700 0.024 0.000 2.250 83 N HA 0.133 4.927 4.740 0.090 0.000 0.190 83 N C 1.631 177.205 175.510 0.108 0.000 1.116 83 N CA 0.516 53.612 53.050 0.077 0.000 0.881 83 N CB 0.254 38.775 38.487 0.057 0.000 1.006 83 N HN 0.586 nan 8.380 nan 0.000 0.491 84 E N 0.610 120.834 120.200 0.040 0.000 2.166 84 E HA 0.018 4.422 4.350 0.090 0.000 0.192 84 E C 1.228 177.784 176.600 -0.073 0.000 0.967 84 E CA 0.566 57.008 56.400 0.070 0.000 0.840 84 E CB 0.198 29.913 29.700 0.026 0.000 0.795 84 E HN 0.142 nan 8.360 nan 0.000 0.470 85 K N 0.501 120.727 120.400 -0.289 0.000 2.020 85 K HA -0.142 4.232 4.320 0.090 0.000 0.212 85 K C 1.943 178.376 176.600 -0.278 0.000 1.050 85 K CA 1.305 57.251 56.287 -0.569 0.000 0.929 85 K CB -0.095 32.086 32.500 -0.533 0.000 0.714 85 K HN 0.137 nan 8.250 nan 0.000 0.443 86 H N -1.563 117.539 119.070 0.053 0.000 2.539 86 H HA 0.008 4.576 4.556 0.020 0.000 0.267 86 H C 1.440 176.921 175.328 0.254 0.000 0.982 86 H CA 0.384 56.523 56.048 0.152 0.000 1.146 86 H CB 0.068 29.956 29.762 0.210 0.000 1.382 86 H HN 0.163 nan 8.280 nan 0.000 0.577 87 F N 1.000 121.064 119.950 0.190 0.000 2.084 87 F HA -0.130 4.451 4.527 0.089 0.000 0.296 87 F C 2.105 178.018 175.800 0.189 0.000 1.111 87 F CA 0.892 59.003 58.000 0.185 0.000 1.224 87 F CB -0.388 38.705 39.000 0.155 0.000 0.991 87 F HN -0.066 nan 8.300 nan 0.000 0.471 88 I N 0.951 121.602 120.570 0.135 0.000 2.179 88 I HA -0.309 3.915 4.170 0.090 0.000 0.242 88 I C 2.323 178.498 176.117 0.097 0.000 1.088 88 I CA 1.617 62.970 61.300 0.088 0.000 1.357 88 I CB -0.538 37.475 38.000 0.022 0.000 1.051 88 I HN 0.058 nan 8.210 nan 0.000 0.409 89 K N -0.632 119.834 120.400 0.111 0.000 2.147 89 K HA -0.172 4.202 4.320 0.090 0.000 0.205 89 K C 2.067 178.608 176.600 -0.098 0.000 1.049 89 K CA 1.117 57.449 56.287 0.074 0.000 0.936 89 K CB -0.298 32.290 32.500 0.146 0.000 0.722 89 K HN 0.496 nan 8.250 nan 0.000 0.446 90 H N -0.186 118.891 119.070 0.011 0.000 2.415 90 H HA -0.001 4.612 4.556 0.096 0.000 0.297 90 H C 2.293 177.549 175.328 -0.119 0.000 1.048 90 H CA 0.930 56.930 56.048 -0.080 0.000 1.365 90 H CB 0.091 29.795 29.762 -0.097 0.000 1.421 90 H HN -0.072 nan 8.280 nan 0.000 0.533 91 V N 1.597 121.439 119.914 -0.121 0.000 2.358 91 V HA -0.216 3.958 4.120 0.090 0.000 0.246 91 V C 2.768 178.923 176.094 0.101 0.000 1.047 91 V CA 1.221 63.446 62.300 -0.125 0.000 1.035 91 V CB -0.609 31.117 31.823 -0.162 0.000 0.658 91 V HN 0.250 nan 8.190 nan 0.000 0.452 92 L N 0.261 121.592 121.223 0.181 0.000 2.093 92 L HA -0.099 4.295 4.340 0.090 0.000 0.208 92 L C 2.596 179.517 176.870 0.086 0.000 1.085 92 L CA 1.492 56.462 54.840 0.216 0.000 0.755 92 L CB -0.741 41.474 42.059 0.259 0.000 0.904 92 L HN 0.366 nan 8.230 nan 0.000 0.435 93 A N -0.982 121.851 122.820 0.022 0.000 2.167 93 A HA -0.152 4.222 4.320 0.090 0.000 0.214 93 A C 2.042 179.683 177.584 0.094 0.000 1.151 93 A CA 0.685 52.690 52.037 -0.053 0.000 0.735 93 A CB -0.481 18.308 19.000 -0.351 0.000 0.802 93 A HN 0.416 nan 8.150 nan 0.000 0.467 94 F N -1.149 118.744 119.950 -0.095 0.000 2.262 94 F HA 0.078 4.656 4.527 0.085 0.000 0.292 94 F C 1.649 177.365 175.800 -0.139 0.000 1.081 94 F CA 0.937 58.855 58.000 -0.137 0.000 1.355 94 F CB -0.047 38.798 39.000 -0.257 0.000 1.069 94 F HN 0.194 nan 8.300 nan 0.000 0.506 95 F N 1.088 120.928 119.950 -0.182 0.000 2.202 95 F HA -0.045 4.534 4.527 0.087 0.000 0.301 95 F C 1.820 177.347 175.800 -0.454 0.000 1.082 95 F CA 0.901 58.525 58.000 -0.626 0.000 1.313 95 F CB -1.047 37.120 39.000 -1.389 0.000 1.024 95 F HN -0.011 nan 8.300 nan 0.000 0.495 96 A N -0.791 121.987 122.820 -0.070 0.000 3.016 96 A HA 0.708 5.083 4.320 0.090 0.000 0.303 96 A C 0.774 178.379 177.584 0.035 0.000 1.507 96 A CA 0.537 52.597 52.037 0.039 0.000 1.196 96 A CB -0.670 18.438 19.000 0.179 0.000 1.169 96 A HN 0.292 nan 8.150 nan 0.000 0.544 97 A N 0.315 123.103 122.820 -0.053 0.000 1.519 97 A HA 0.439 4.814 4.320 0.090 0.000 0.210 97 A C 1.086 178.623 177.584 -0.079 0.000 1.889 97 A CA 0.880 52.863 52.037 -0.090 0.000 1.478 97 A CB -0.668 18.234 19.000 -0.164 0.000 1.432 97 A HN 1.142 nan 8.150 nan 0.000 0.340 105 N N 4.589 123.282 118.700 -0.012 0.000 2.438 105 N HA 0.374 5.168 4.740 0.090 0.000 0.282 105 N C -0.052 175.428 175.510 -0.052 0.000 1.037 105 N CA -0.133 52.898 53.050 -0.031 0.000 0.942 105 N CB 0.788 39.247 38.487 -0.046 0.000 1.136 105 N HN 0.457 nan 8.380 nan 0.000 0.481 106 L N 3.341 124.528 121.223 -0.061 0.000 2.884 106 L HA 0.242 4.636 4.340 0.090 0.000 0.155 106 L C 1.706 178.478 176.870 -0.164 0.000 1.296 106 L CA 0.444 55.222 54.840 -0.104 0.000 0.946 106 L CB -1.063 41.002 42.059 0.010 0.000 1.862 106 L HN 0.604 nan 8.230 nan 0.000 0.529 107 A N -0.016 122.772 122.820 -0.053 0.000 1.986 107 A HA -0.219 4.156 4.320 0.090 0.000 0.220 107 A C 2.191 179.706 177.584 -0.115 0.000 1.171 107 A CA 2.446 54.437 52.037 -0.077 0.000 0.640 107 A CB -0.780 18.275 19.000 0.092 0.000 0.811 107 A HN 0.521 nan 8.150 nan 0.000 0.451 108 S N -1.257 114.400 115.700 -0.073 0.000 2.481 108 S HA -0.036 4.488 4.470 0.090 0.000 0.231 108 S C 1.902 176.452 174.600 -0.084 0.000 0.996 108 S CA 0.878 59.050 58.200 -0.047 0.000 0.942 108 S CB -0.180 63.001 63.200 -0.033 0.000 0.768 108 S HN 0.531 nan 8.310 nan 0.000 0.520 109 K N -0.067 120.226 120.400 -0.177 0.000 2.228 109 K HA 0.076 4.450 4.320 0.090 0.000 0.202 109 K C 1.030 177.513 176.600 -0.196 0.000 1.051 109 K CA 0.721 56.873 56.287 -0.225 0.000 0.960 109 K CB -0.174 32.130 32.500 -0.327 0.000 0.743 109 K HN 0.394 nan 8.250 nan 0.000 0.458 110 F N 0.982 120.827 119.950 -0.174 0.000 2.664 110 F HA 0.089 4.671 4.527 0.091 0.000 0.296 110 F C 2.043 177.742 175.800 -0.169 0.000 1.125 110 F CA -0.126 57.734 58.000 -0.233 0.000 1.444 110 F CB -0.618 38.076 39.000 -0.509 0.000 1.114 110 F HN -0.100 nan 8.300 nan 0.000 0.576 111 L N 0.516 121.763 121.223 0.039 0.000 2.012 111 L HA -0.266 4.128 4.340 0.090 0.000 0.210 111 L C 2.679 179.625 176.870 0.126 0.000 1.073 111 L CA 1.769 56.706 54.840 0.161 0.000 0.748 111 L CB -0.261 41.872 42.059 0.123 0.000 0.891 111 L HN 0.146 nan 8.230 nan 0.000 0.431 112 R N -0.874 119.668 120.500 0.069 0.000 2.153 112 R HA -0.095 4.299 4.340 0.090 0.000 0.218 112 R C 1.785 178.106 176.300 0.035 0.000 1.072 112 R CA 1.009 57.136 56.100 0.045 0.000 0.990 112 R CB -0.331 29.981 30.300 0.019 0.000 0.889 112 R HN 0.366 nan 8.270 nan 0.000 0.452 113 E N 1.063 121.298 120.200 0.058 0.000 2.014 113 E HA 0.015 4.419 4.350 0.090 0.000 0.190 113 E C -0.068 176.480 176.600 -0.087 0.000 0.980 113 E CA 0.809 57.196 56.400 -0.022 0.000 0.807 113 E CB 0.243 29.950 29.700 0.011 0.000 0.770 113 E HN 0.009 nan 8.360 nan 0.000 0.451 114 V N 3.924 123.832 119.914 -0.011 0.000 2.450 114 V HA -0.077 4.097 4.120 0.090 0.000 0.264 114 V C 0.356 176.462 176.094 0.021 0.000 0.996 114 V CA 0.730 63.033 62.300 0.006 0.000 1.138 114 V CB -0.151 31.808 31.823 0.227 0.000 1.051 114 V HN 0.220 nan 8.190 nan 0.000 0.470 115 E N 5.271 125.443 120.200 -0.047 0.000 2.528 115 E HA 0.126 4.530 4.350 0.090 0.000 0.237 115 E C -0.069 176.490 176.600 -0.068 0.000 1.408 115 E CA 0.117 56.495 56.400 -0.037 0.000 1.571 115 E CB -0.206 29.470 29.700 -0.041 0.000 1.395 115 E HN 0.828 nan 8.360 nan 0.000 0.438 116 I N -2.384 118.132 120.570 -0.090 0.000 2.439 116 I HA 0.263 4.487 4.170 0.090 0.000 0.283 116 I C 1.040 177.105 176.117 -0.087 0.000 1.023 116 I CA -0.790 60.393 61.300 -0.195 0.000 1.100 116 I CB 1.099 38.755 38.000 -0.574 0.000 1.238 116 I HN -0.235 nan 8.210 nan 0.000 0.445 117 I N 3.331 123.871 120.570 -0.050 0.000 2.143 117 I HA -0.319 3.905 4.170 0.090 0.000 0.245 117 I C 2.142 178.298 176.117 0.065 0.000 1.068 117 I CA 1.903 63.207 61.300 0.008 0.000 1.326 117 I CB -0.484 37.508 38.000 -0.013 0.000 1.028 117 I HN 0.697 nan 8.210 nan 0.000 0.412 118 E N 0.619 120.868 120.200 0.082 0.000 2.171 118 E HA -0.234 4.170 4.350 0.090 0.000 0.197 118 E C 2.182 178.929 176.600 0.245 0.000 0.997 118 E CA 1.633 58.194 56.400 0.269 0.000 0.810 118 E CB -0.453 29.427 29.700 0.299 0.000 0.738 118 E HN 0.632 nan 8.360 nan 0.000 0.467 119 A N 0.670 123.578 122.820 0.146 0.000 1.956 119 A HA -0.030 4.345 4.320 0.090 0.000 0.212 119 A C 1.772 179.457 177.584 0.168 0.000 1.188 119 A CA 0.731 52.876 52.037 0.181 0.000 0.675 119 A CB -0.032 19.072 19.000 0.172 0.000 0.845 119 A HN 0.069 nan 8.150 nan 0.000 0.455 120 K N 0.429 120.953 120.400 0.207 0.000 2.103 120 K HA -0.135 4.239 4.320 0.090 0.000 0.207 120 K C 1.929 178.653 176.600 0.207 0.000 1.048 120 K CA 1.546 57.987 56.287 0.257 0.000 0.930 120 K CB -0.153 32.453 32.500 0.176 0.000 0.716 120 K HN 0.346 nan 8.250 nan 0.000 0.444 121 K N 0.288 120.770 120.400 0.137 0.000 2.057 121 K HA -0.147 4.227 4.320 0.090 0.000 0.207 121 K C 1.976 178.712 176.600 0.227 0.000 1.049 121 K CA 1.386 57.715 56.287 0.070 0.000 0.931 121 K CB -0.188 32.210 32.500 -0.170 0.000 0.714 121 K HN 0.060 nan 8.250 nan 0.000 0.440 122 F N 0.182 120.167 119.950 0.057 0.000 2.134 122 F HA -0.226 4.356 4.527 0.090 0.000 0.299 122 F C 1.721 177.467 175.800 -0.089 0.000 1.097 122 F CA 1.420 59.381 58.000 -0.066 0.000 1.264 122 F CB -0.088 38.528 39.000 -0.640 0.000 1.001 122 F HN 0.017 nan 8.300 nan 0.000 0.479 123 Y N 0.083 120.490 120.300 0.179 0.000 2.220 123 Y HA -0.140 4.464 4.550 0.090 0.000 0.291 123 Y C 3.039 178.968 175.900 0.048 0.000 1.129 123 Y CA 1.168 59.340 58.100 0.120 0.000 1.161 123 Y CB -1.411 37.180 38.460 0.218 0.000 0.997 123 Y HN 0.180 nan 8.280 nan 0.000 0.522 124 S N -0.502 115.346 115.700 0.247 0.000 2.399 124 S HA -0.254 4.270 4.470 0.090 0.000 0.231 124 S C 1.935 176.601 174.600 0.110 0.000 1.022 124 S CA 1.098 59.391 58.200 0.154 0.000 0.983 124 S CB -1.094 62.197 63.200 0.152 0.000 0.803 124 S HN 0.379 nan 8.310 nan 0.000 0.480 125 F N 1.870 121.796 119.950 -0.040 0.000 2.456 125 F HA 0.179 4.761 4.527 0.092 0.000 0.298 125 F C 2.536 178.196 175.800 -0.234 0.000 1.104 125 F CA 0.986 58.901 58.000 -0.142 0.000 1.435 125 F CB -0.326 38.551 39.000 -0.205 0.000 1.078 125 F HN 0.286 nan 8.300 nan 0.000 0.546 126 Q N 0.456 120.120 119.800 -0.227 0.000 2.046 126 Q HA -0.155 4.239 4.340 0.090 0.000 0.200 126 Q C 2.190 178.050 176.000 -0.233 0.000 0.975 126 Q CA 2.213 57.829 55.803 -0.311 0.000 0.836 126 Q CB -0.235 28.388 28.738 -0.191 0.000 0.896 126 Q HN 0.510 nan 8.270 nan 0.000 0.428 127 I N 0.593 121.081 120.570 -0.136 0.000 2.264 127 I HA -0.305 3.919 4.170 0.090 0.000 0.248 127 I C 2.306 178.301 176.117 -0.203 0.000 1.111 127 I CA 1.015 62.244 61.300 -0.118 0.000 1.382 127 I CB -0.378 37.589 38.000 -0.054 0.000 1.060 127 I HN 0.307 nan 8.210 nan 0.000 0.418 128 A N 0.372 123.019 122.820 -0.287 0.000 1.845 128 A HA -0.156 4.218 4.320 0.090 0.000 0.215 128 A C 2.418 179.734 177.584 -0.447 0.000 1.195 128 A CA 1.810 53.640 52.037 -0.343 0.000 0.616 128 A CB -1.101 17.663 19.000 -0.393 0.000 0.832 128 A HN 0.196 nan 8.150 nan 0.000 0.443 129 V N 0.009 119.555 119.914 -0.613 0.000 2.380 129 V HA -0.298 3.876 4.120 0.090 0.000 0.251 129 V C 2.468 178.055 176.094 -0.845 0.000 1.063 129 V CA 2.514 64.375 62.300 -0.731 0.000 1.055 129 V CB -0.756 30.731 31.823 -0.560 0.000 0.657 129 V HN 0.704 nan 8.190 nan 0.000 0.455 130 E N -0.128 119.765 120.200 -0.512 0.000 2.158 130 E HA -0.136 4.268 4.350 0.090 0.000 0.191 130 E C 2.054 178.505 176.600 -0.249 0.000 0.982 130 E CA 1.021 57.218 56.400 -0.338 0.000 0.823 130 E CB -0.110 29.562 29.700 -0.047 0.000 0.766 130 E HN 0.731 nan 8.360 nan 0.000 0.468 131 N N -0.001 118.549 118.700 -0.250 0.000 2.120 131 N HA -0.148 4.646 4.740 0.090 0.000 0.188 131 N C 1.730 177.085 175.510 -0.258 0.000 1.024 131 N CA 1.075 54.008 53.050 -0.196 0.000 0.852 131 N CB -0.056 38.332 38.487 -0.166 0.000 1.003 131 N HN 0.131 nan 8.380 nan 0.000 0.424 132 I N 0.539 120.852 120.570 -0.427 0.000 2.286 132 I HA -0.279 3.945 4.170 0.090 0.000 0.248 132 I C 1.645 177.485 176.117 -0.461 0.000 1.115 132 I CA 1.334 62.311 61.300 -0.538 0.000 1.392 132 I CB -0.463 37.018 38.000 -0.865 0.000 1.065 132 I HN 0.291 nan 8.210 nan 0.000 0.418 133 H N -0.787 118.084 119.070 -0.331 0.000 2.353 133 H HA -0.146 4.463 4.556 0.090 0.000 0.300 133 H C 2.606 177.860 175.328 -0.124 0.000 1.090 133 H CA 1.270 57.193 56.048 -0.207 0.000 1.327 133 H CB -0.086 29.647 29.762 -0.048 0.000 1.383 133 H HN 0.188 nan 8.280 nan 0.000 0.508 134 S N 0.176 115.916 115.700 0.066 0.000 2.370 134 S HA -0.240 4.285 4.470 0.090 0.000 0.226 134 S C 2.147 176.795 174.600 0.079 0.000 1.033 134 S CA 1.622 59.901 58.200 0.131 0.000 1.011 134 S CB -0.144 63.088 63.200 0.053 0.000 0.852 134 S HN 0.570 nan 8.310 nan 0.000 0.457 135 E N -0.316 119.865 120.200 -0.031 0.000 2.072 135 E HA -0.132 4.272 4.350 0.090 0.000 0.191 135 E C 1.834 178.406 176.600 -0.046 0.000 0.985 135 E CA 1.595 57.968 56.400 -0.046 0.000 0.801 135 E CB -0.376 29.265 29.700 -0.098 0.000 0.750 135 E HN 0.476 nan 8.360 nan 0.000 0.452 136 T N 0.102 114.596 114.554 -0.100 0.000 2.737 136 T HA -0.187 4.217 4.350 0.090 0.000 0.269 136 T C 1.299 175.916 174.700 -0.139 0.000 1.040 136 T CA 1.560 63.576 62.100 -0.140 0.000 1.142 136 T CB -0.381 68.360 68.868 -0.212 0.000 0.861 136 T HN 0.292 nan 8.240 nan 0.000 0.456 137 Y N 0.738 121.032 120.300 -0.010 0.000 2.243 137 Y HA 0.044 4.649 4.550 0.090 0.000 0.293 137 Y C 2.986 178.901 175.900 0.025 0.000 1.124 137 Y CA 0.444 58.549 58.100 0.008 0.000 1.159 137 Y CB -0.807 37.678 38.460 0.042 0.000 1.008 137 Y HN 0.149 nan 8.280 nan 0.000 0.527 138 S N -0.285 115.529 115.700 0.189 0.000 2.368 138 S HA -0.153 4.371 4.470 0.090 0.000 0.225 138 S C 2.093 176.724 174.600 0.052 0.000 1.030 138 S CA 0.944 59.215 58.200 0.117 0.000 0.999 138 S CB -0.537 62.704 63.200 0.068 0.000 0.844 138 S HN 0.283 nan 8.310 nan 0.000 0.459 139 L N 1.242 122.468 121.223 0.006 0.000 2.079 139 L HA 0.007 4.401 4.340 0.090 0.000 0.210 139 L C 2.043 178.857 176.870 -0.093 0.000 1.081 139 L CA 1.353 56.165 54.840 -0.048 0.000 0.752 139 L CB -0.767 41.249 42.059 -0.071 0.000 0.896 139 L HN 0.316 nan 8.230 nan 0.000 0.433 140 L N -1.188 119.987 121.223 -0.080 0.000 2.044 140 L HA -0.124 4.270 4.340 0.090 0.000 0.205 140 L C 2.380 179.170 176.870 -0.134 0.000 1.075 140 L CA 1.528 56.265 54.840 -0.173 0.000 0.747 140 L CB -0.887 41.141 42.059 -0.051 0.000 0.903 140 L HN 0.157 nan 8.230 nan 0.000 0.435 141 I N -0.042 120.547 120.570 0.033 0.000 2.423 141 I HA -0.304 3.921 4.170 0.090 0.000 0.254 141 I C 2.141 178.265 176.117 0.012 0.000 1.151 141 I CA 1.263 62.602 61.300 0.065 0.000 1.421 141 I CB -0.263 37.830 38.000 0.155 0.000 1.079 141 I HN 0.288 nan 8.210 nan 0.000 0.431 142 D N 0.200 120.588 120.400 -0.020 0.000 2.178 142 D HA -0.176 4.519 4.640 0.090 0.000 0.202 142 D C 1.894 178.143 176.300 -0.085 0.000 0.974 142 D CA 1.253 55.230 54.000 -0.038 0.000 0.841 142 D CB -0.042 40.734 40.800 -0.041 0.000 0.953 142 D HN 0.212 nan 8.370 nan 0.000 0.478 143 N N -1.202 117.396 118.700 -0.169 0.000 2.428 143 N HA -0.026 4.768 4.740 0.090 0.000 0.181 143 N C 1.653 177.041 175.510 -0.203 0.000 1.028 143 N CA 0.411 53.333 53.050 -0.212 0.000 0.877 143 N CB 0.001 38.312 38.487 -0.294 0.000 1.064 143 N HN 0.327 nan 8.380 nan 0.000 0.434 144 Y N 0.382 120.563 120.300 -0.199 0.000 2.395 144 Y HA 0.160 4.760 4.550 0.083 0.000 0.293 144 Y C 0.907 176.583 175.900 -0.374 0.000 1.123 144 Y CA 0.308 58.120 58.100 -0.479 0.000 1.227 144 Y CB 0.392 38.582 38.460 -0.451 0.000 1.012 144 Y HN -0.075 nan 8.280 nan 0.000 0.552 145 I N -0.005 120.546 120.570 -0.033 0.000 3.376 145 I HA 0.059 4.284 4.170 0.090 0.000 0.347 145 I C 1.138 177.245 176.117 -0.017 0.000 1.453 145 I CA -0.110 61.182 61.300 -0.013 0.000 1.044 145 I CB 0.204 38.212 38.000 0.013 0.000 1.668 145 I HN 0.022 nan 8.210 nan 0.000 0.490 146 K N 1.604 121.978 120.400 -0.043 0.000 2.049 146 K HA -0.224 4.150 4.320 0.090 0.000 0.219 146 K C 0.773 177.368 176.600 -0.008 0.000 1.056 146 K CA 1.846 58.113 56.287 -0.033 0.000 0.946 146 K CB -0.196 32.279 32.500 -0.042 0.000 0.723 146 K HN 0.571 nan 8.250 nan 0.000 0.453 147 D N -0.126 120.275 120.400 0.001 0.000 2.210 147 D HA -0.021 4.674 4.640 0.090 0.000 0.249 147 D C 0.545 176.860 176.300 0.024 0.000 1.062 147 D CA -0.151 53.856 54.000 0.012 0.000 0.891 147 D CB 1.788 42.595 40.800 0.012 0.000 1.186 147 D HN -0.066 nan 8.370 nan 0.000 0.432 148 E N 2.261 122.478 120.200 0.028 0.000 2.333 148 E HA -0.190 4.214 4.350 0.090 0.000 0.198 148 E C 2.009 178.637 176.600 0.047 0.000 1.007 148 E CA 2.107 58.533 56.400 0.042 0.000 0.845 148 E CB -0.453 29.270 29.700 0.039 0.000 0.766 148 E HN 0.580 nan 8.360 nan 0.000 0.507 149 K N 0.318 120.739 120.400 0.035 0.000 2.063 149 K HA -0.163 4.212 4.320 0.090 0.000 0.208 149 K C 2.270 178.892 176.600 0.037 0.000 1.048 149 K CA 2.223 58.531 56.287 0.034 0.000 0.928 149 K CB -1.540 30.976 32.500 0.027 0.000 0.713 149 K HN 0.485 nan 8.250 nan 0.000 0.442 150 E N 0.573 120.793 120.200 0.033 0.000 2.190 150 E HA 0.023 4.427 4.350 0.090 0.000 0.191 150 E C 2.090 178.692 176.600 0.005 0.000 0.978 150 E CA 0.860 57.274 56.400 0.023 0.000 0.839 150 E CB -0.419 29.303 29.700 0.036 0.000 0.787 150 E HN 0.649 nan 8.360 nan 0.000 0.473 151 R N -0.237 120.280 120.500 0.029 0.000 2.136 151 R HA -0.143 4.251 4.340 0.090 0.000 0.242 151 R C 2.363 178.711 176.300 0.079 0.000 1.131 151 R CA 2.124 58.252 56.100 0.047 0.000 0.937 151 R CB -0.534 29.863 30.300 0.161 0.000 0.863 151 R HN 0.451 nan 8.270 nan 0.000 0.435 152 L N 0.599 121.918 121.223 0.160 0.000 2.179 152 L HA -0.104 4.290 4.340 0.090 0.000 0.208 152 L C 2.060 179.007 176.870 0.128 0.000 1.096 152 L CA 0.653 55.621 54.840 0.213 0.000 0.779 152 L CB -0.414 41.739 42.059 0.157 0.000 0.922 152 L HN 0.322 nan 8.230 nan 0.000 0.443 153 N N 0.433 119.168 118.700 0.059 0.000 2.651 153 N HA -0.192 4.603 4.740 0.090 0.000 0.193 153 N C 1.248 176.779 175.510 0.034 0.000 1.149 153 N CA 1.027 54.098 53.050 0.035 0.000 0.933 153 N CB 0.180 38.674 38.487 0.011 0.000 0.974 153 N HN 0.394 nan 8.380 nan 0.000 0.448 154 L N -2.722 118.506 121.223 0.008 0.000 3.327 154 L HA 0.330 4.724 4.340 0.090 0.000 0.299 154 L C 0.703 177.478 176.870 -0.157 0.000 1.201 154 L CA -0.123 54.663 54.840 -0.091 0.000 1.059 154 L CB -0.103 41.809 42.059 -0.245 0.000 1.488 154 L HN -0.161 nan 8.230 nan 0.000 0.609 155 F N -0.599 119.395 119.950 0.073 0.000 2.387 155 F HA -0.006 4.587 4.527 0.110 0.000 0.294 155 F C 2.486 178.332 175.800 0.077 0.000 1.093 155 F CA 0.919 58.955 58.000 0.061 0.000 1.420 155 F CB 0.071 39.093 39.000 0.038 0.000 1.086 155 F HN 0.252 nan 8.300 nan 0.000 0.531 156 H N 0.445 119.624 119.070 0.182 0.000 2.428 156 H HA -0.030 4.579 4.556 0.088 0.000 0.296 156 H C 2.118 177.499 175.328 0.089 0.000 1.062 156 H CA 1.305 57.421 56.048 0.113 0.000 1.350 156 H CB -0.055 29.753 29.762 0.076 0.000 1.403 156 H HN 0.213 nan 8.280 nan 0.000 0.533 157 A N 0.736 123.729 122.820 0.289 0.000 2.131 157 A HA -0.088 4.286 4.320 0.090 0.000 0.220 157 A C 2.524 180.189 177.584 0.134 0.000 1.158 157 A CA 1.249 53.419 52.037 0.222 0.000 0.665 157 A CB -0.493 18.614 19.000 0.179 0.000 0.795 157 A HN 0.462 nan 8.150 nan 0.000 0.460 158 I N -1.685 118.950 120.570 0.108 0.000 2.834 158 I HA -0.054 4.170 4.170 0.090 0.000 0.239 158 I C 1.973 178.102 176.117 0.019 0.000 1.073 158 I CA 0.430 61.783 61.300 0.088 0.000 1.459 158 I CB -0.518 37.561 38.000 0.131 0.000 1.288 158 I HN 0.171 nan 8.210 nan 0.000 0.455 159 E N 1.896 122.082 120.200 -0.023 0.000 2.689 159 E HA -0.311 4.093 4.350 0.090 0.000 0.247 159 E C 0.619 177.162 176.600 -0.095 0.000 1.031 159 E CA 2.128 58.464 56.400 -0.107 0.000 1.400 159 E CB -1.687 27.852 29.700 -0.269 0.000 1.296 159 E HN 0.690 nan 8.360 nan 0.000 0.475 160 N N 1.206 119.843 118.700 -0.105 0.000 2.918 160 N HA 0.196 4.990 4.740 0.090 0.000 0.247 160 N C -0.628 174.886 175.510 0.006 0.000 1.117 160 N CA -0.018 53.012 53.050 -0.034 0.000 1.005 160 N CB 0.748 39.233 38.487 -0.004 0.000 1.297 160 N HN -0.001 nan 8.380 nan 0.000 0.513 161 I N 2.590 123.168 120.570 0.013 0.000 2.563 161 I HA 0.243 4.468 4.170 0.090 0.000 0.281 161 I C -2.055 174.087 176.117 0.041 0.000 1.110 161 I CA -2.080 59.234 61.300 0.024 0.000 1.073 161 I CB 2.267 40.287 38.000 0.034 0.000 1.215 161 I HN 0.087 nan 8.210 nan 0.000 0.460 162 P HA -0.157 nan 4.420 nan 0.000 0.219 162 P C 1.530 178.890 177.300 0.099 0.000 1.144 162 P CA 1.292 64.424 63.100 0.054 0.000 0.806 162 P CB 0.435 32.158 31.700 0.039 0.000 0.771 163 A N -0.984 121.913 122.820 0.128 0.000 1.978 163 A HA -0.204 4.170 4.320 0.090 0.000 0.220 163 A C 1.926 179.633 177.584 0.206 0.000 1.170 163 A CA 1.599 53.789 52.037 0.256 0.000 0.636 163 A CB -1.360 17.742 19.000 0.170 0.000 0.810 163 A HN 0.120 nan 8.150 nan 0.000 0.448 164 I N 0.241 120.874 120.570 0.105 0.000 2.500 164 I HA -0.159 4.066 4.170 0.090 0.000 0.252 164 I C 2.338 178.493 176.117 0.064 0.000 1.142 164 I CA 1.577 62.904 61.300 0.045 0.000 1.451 164 I CB -0.389 37.608 38.000 -0.005 0.000 1.093 164 I HN 0.550 nan 8.210 nan 0.000 0.430 165 K N 0.816 121.257 120.400 0.067 0.000 2.032 165 K HA -0.230 4.144 4.320 0.090 0.000 0.209 165 K C 1.709 178.365 176.600 0.094 0.000 1.048 165 K CA 2.037 58.361 56.287 0.063 0.000 0.927 165 K CB -0.409 32.121 32.500 0.050 0.000 0.712 165 K HN 0.234 nan 8.250 nan 0.000 0.441 166 N N 1.212 119.989 118.700 0.128 0.000 2.109 166 N HA -0.135 4.659 4.740 0.090 0.000 0.188 166 N C 1.720 177.353 175.510 0.204 0.000 1.034 166 N CA 1.380 54.519 53.050 0.148 0.000 0.846 166 N CB -0.302 38.266 38.487 0.134 0.000 1.010 166 N HN 0.326 nan 8.380 nan 0.000 0.425 167 K N 0.762 121.311 120.400 0.248 0.000 2.063 167 K HA -0.046 4.328 4.320 0.090 0.000 0.208 167 K C 1.908 178.653 176.600 0.241 0.000 1.048 167 K CA 1.394 57.837 56.287 0.261 0.000 0.928 167 K CB -0.062 32.546 32.500 0.180 0.000 0.713 167 K HN 0.149 nan 8.250 nan 0.000 0.442 168 A N 0.751 123.660 122.820 0.148 0.000 1.872 168 A HA -0.075 4.300 4.320 0.090 0.000 0.214 168 A C 2.068 179.716 177.584 0.107 0.000 1.187 168 A CA 1.007 53.108 52.037 0.107 0.000 0.614 168 A CB -0.578 18.450 19.000 0.047 0.000 0.826 168 A HN 0.272 nan 8.150 nan 0.000 0.442 169 L N -2.317 118.969 121.223 0.105 0.000 2.081 169 L HA -0.235 4.159 4.340 0.090 0.000 0.212 169 L C 2.446 179.371 176.870 0.091 0.000 1.080 169 L CA 1.819 56.702 54.840 0.071 0.000 0.754 169 L CB -0.395 41.705 42.059 0.069 0.000 0.893 169 L HN 0.764 nan 8.230 nan 0.000 0.433 170 W N 0.215 121.515 121.300 -0.000 0.000 2.381 170 W HA -0.176 4.538 4.660 0.091 0.000 0.301 170 W C 2.438 178.978 176.519 0.035 0.000 1.205 170 W CA 1.516 58.878 57.345 0.028 0.000 1.285 170 W CB -0.160 29.364 29.460 0.107 0.000 1.133 170 W HN 0.099 nan 8.180 nan 0.000 0.521 171 A N 0.303 123.219 122.820 0.160 0.000 2.015 171 A HA 0.049 4.423 4.320 0.090 0.000 0.219 171 A C 2.033 179.549 177.584 -0.114 0.000 1.163 171 A CA 1.935 53.965 52.037 -0.012 0.000 0.646 171 A CB -1.268 17.798 19.000 0.109 0.000 0.806 171 A HN 0.340 nan 8.150 nan 0.000 0.448 172 A N -0.454 122.309 122.820 -0.096 0.000 1.929 172 A HA 0.140 4.515 4.320 0.090 0.000 0.216 172 A C 2.333 179.780 177.584 -0.230 0.000 1.176 172 A CA 2.284 54.244 52.037 -0.128 0.000 0.628 172 A CB -0.621 18.325 19.000 -0.089 0.000 0.816 172 A HN 0.613 nan 8.150 nan 0.000 0.444 173 K N -1.279 118.900 120.400 -0.369 0.000 2.098 173 K HA -0.013 4.362 4.320 0.090 0.000 0.203 173 K C 1.689 177.851 176.600 -0.729 0.000 1.051 173 K CA 1.202 57.106 56.287 -0.640 0.000 0.957 173 K CB -0.814 31.155 32.500 -0.886 0.000 0.738 173 K HN 0.805 nan 8.250 nan 0.000 0.447 174 W N -0.423 120.637 121.300 -0.399 0.000 2.850 174 W HA 0.401 5.114 4.660 0.090 0.000 0.260 174 W C 1.076 177.410 176.519 -0.308 0.000 1.129 174 W CA -0.687 56.421 57.345 -0.396 0.000 1.587 174 W CB 0.333 29.447 29.460 -0.577 0.000 1.041 174 W HN -0.039 nan 8.180 nan 0.000 0.614 175 I N 1.751 122.219 120.570 -0.172 0.000 3.244 175 I HA 0.017 4.242 4.170 0.090 0.000 0.314 175 I C 0.391 176.454 176.117 -0.091 0.000 1.043 175 I CA -0.719 60.514 61.300 -0.112 0.000 1.099 175 I CB 0.016 37.946 38.000 -0.117 0.000 1.449 175 I HN -0.001 nan 8.210 nan 0.000 0.625 176 N N 2.764 121.409 118.700 -0.091 0.000 2.702 176 N HA -0.210 4.585 4.740 0.090 0.000 0.261 176 N C -0.683 174.790 175.510 -0.061 0.000 0.965 176 N CA 0.920 53.922 53.050 -0.080 0.000 0.795 176 N CB -1.080 37.364 38.487 -0.072 0.000 0.909 176 N HN 0.558 nan 8.380 nan 0.000 0.546 177 D N -1.192 119.184 120.400 -0.040 0.000 2.553 177 D HA 0.464 5.159 4.640 0.090 0.000 0.249 177 D C 0.081 176.383 176.300 0.003 0.000 1.062 177 D CA -0.177 53.806 54.000 -0.028 0.000 1.085 177 D CB 1.353 42.139 40.800 -0.023 0.000 1.350 177 D HN 0.173 nan 8.370 nan 0.000 0.575 178 T N -1.311 113.246 114.554 0.005 0.000 3.585 178 T HA 0.314 4.719 4.350 0.090 0.000 0.252 178 T C 0.103 174.823 174.700 0.033 0.000 1.382 178 T CA -0.676 61.436 62.100 0.021 0.000 1.584 178 T CB -0.115 68.756 68.868 0.005 0.000 0.892 178 T HN 0.438 nan 8.240 nan 0.000 0.671 179 N N 0.463 119.198 118.700 0.059 0.000 2.765 179 N HA 0.157 4.951 4.740 0.090 0.000 0.256 179 N C -0.521 175.050 175.510 0.102 0.000 0.985 179 N CA -0.363 52.731 53.050 0.072 0.000 0.980 179 N CB 1.100 39.627 38.487 0.067 0.000 1.701 179 N HN 0.273 nan 8.380 nan 0.000 0.683 180 S N 0.193 115.970 115.700 0.129 0.000 2.538 180 S HA 0.308 4.832 4.470 0.090 0.000 0.288 180 S C -0.155 174.573 174.600 0.214 0.000 1.108 180 S CA -0.668 57.624 58.200 0.154 0.000 0.971 180 S CB 1.921 65.192 63.200 0.119 0.000 1.041 180 S HN 0.330 nan 8.310 nan 0.000 0.483 181 F N 3.586 123.595 119.950 0.098 0.000 2.146 181 F HA 0.040 4.621 4.527 0.090 0.000 0.298 181 F C 2.158 178.017 175.800 0.100 0.000 1.096 181 F CA 1.744 59.819 58.000 0.124 0.000 1.275 181 F CB -0.713 38.340 39.000 0.089 0.000 1.008 181 F HN 0.700 nan 8.300 nan 0.000 0.480 182 A N 0.505 123.297 122.820 -0.047 0.000 1.873 182 A HA -0.279 4.095 4.320 0.090 0.000 0.218 182 A C 2.152 179.635 177.584 -0.167 0.000 1.193 182 A CA 2.179 54.130 52.037 -0.143 0.000 0.629 182 A CB -1.133 17.895 19.000 0.047 0.000 0.826 182 A HN 0.567 nan 8.150 nan 0.000 0.447 183 E N -0.711 119.452 120.200 -0.062 0.000 2.085 183 E HA -0.225 4.179 4.350 0.090 0.000 0.194 183 E C 2.369 178.928 176.600 -0.068 0.000 0.994 183 E CA 1.394 57.752 56.400 -0.070 0.000 0.801 183 E CB -0.185 29.544 29.700 0.049 0.000 0.743 183 E HN 0.566 nan 8.360 nan 0.000 0.453 184 R N 0.256 120.761 120.500 0.008 0.000 2.066 184 R HA -0.109 4.285 4.340 0.090 0.000 0.232 184 R C 2.452 178.836 176.300 0.140 0.000 1.131 184 R CA 1.358 57.549 56.100 0.151 0.000 0.955 184 R CB -0.448 30.110 30.300 0.430 0.000 0.851 184 R HN 0.215 nan 8.270 nan 0.000 0.432 185 I N 0.442 120.910 120.570 -0.171 0.000 2.361 185 I HA -0.211 4.013 4.170 0.090 0.000 0.251 185 I C 2.252 178.280 176.117 -0.149 0.000 1.133 185 I CA 0.906 62.065 61.300 -0.236 0.000 1.413 185 I CB -0.353 37.319 38.000 -0.548 0.000 1.073 185 I HN -0.088 nan 8.210 nan 0.000 0.424 186 V N 1.203 120.977 119.914 -0.234 0.000 2.270 186 V HA -0.231 3.943 4.120 0.090 0.000 0.245 186 V C 2.830 178.865 176.094 -0.098 0.000 1.043 186 V CA 1.971 64.113 62.300 -0.263 0.000 1.014 186 V CB -1.087 30.512 31.823 -0.373 0.000 0.645 186 V HN 0.500 nan 8.190 nan 0.000 0.447 187 A N 0.377 123.151 122.820 -0.077 0.000 1.933 187 A HA -0.281 4.094 4.320 0.090 0.000 0.218 187 A C 2.074 179.791 177.584 0.221 0.000 1.175 187 A CA 2.239 54.295 52.037 0.031 0.000 0.628 187 A CB -0.853 18.021 19.000 -0.210 0.000 0.814 187 A HN 0.579 nan 8.150 nan 0.000 0.444 188 N N 0.482 119.292 118.700 0.184 0.000 2.069 188 N HA -0.118 4.676 4.740 0.090 0.000 0.191 188 N C 1.667 177.332 175.510 0.259 0.000 1.031 188 N CA 1.899 55.111 53.050 0.271 0.000 0.852 188 N CB -0.427 38.282 38.487 0.370 0.000 1.018 188 N HN 0.373 nan 8.380 nan 0.000 0.423 189 A N -0.789 122.130 122.820 0.164 0.000 2.121 189 A HA -0.047 4.327 4.320 0.090 0.000 0.218 189 A C 2.465 180.130 177.584 0.136 0.000 1.154 189 A CA 1.028 53.148 52.037 0.138 0.000 0.679 189 A CB -0.724 18.294 19.000 0.030 0.000 0.795 189 A HN 0.541 nan 8.150 nan 0.000 0.458 190 C N -1.531 117.868 119.300 0.164 0.000 2.467 190 C HA 0.024 4.538 4.460 0.090 0.000 0.279 190 C C 2.615 177.695 174.990 0.151 0.000 1.347 190 C CA 0.733 59.832 59.018 0.136 0.000 1.748 190 C CB -0.957 26.901 27.740 0.196 0.000 1.977 190 C HN 0.469 nan 8.230 nan 0.000 0.501 191 V N 0.863 120.950 119.914 0.288 0.000 2.358 191 V HA -0.131 4.043 4.120 0.090 0.000 0.246 191 V C 1.910 178.173 176.094 0.282 0.000 1.047 191 V CA 1.681 64.155 62.300 0.289 0.000 1.035 191 V CB -0.568 31.478 31.823 0.371 0.000 0.658 191 V HN 0.566 nan 8.190 nan 0.000 0.452 192 E N -0.223 120.164 120.200 0.312 0.000 2.394 192 E HA 0.266 4.670 4.350 0.090 0.000 0.191 192 E C 1.223 178.010 176.600 0.312 0.000 1.044 192 E CA 0.686 57.310 56.400 0.373 0.000 0.939 192 E CB 0.806 30.773 29.700 0.444 0.000 1.089 192 E HN 0.637 nan 8.360 nan 0.000 0.456 193 G N 0.003 108.936 108.800 0.222 0.000 2.920 193 G HA2 0.041 4.055 3.960 0.090 0.000 0.215 193 G HA3 0.041 4.055 3.960 0.090 0.000 0.215 193 G C 1.236 176.176 174.900 0.067 0.000 1.523 193 G CA -0.142 45.046 45.100 0.147 0.000 0.667 193 G HN 0.077 nan 8.290 nan 0.000 1.029 194 I N 1.427 121.998 120.570 0.001 0.000 2.556 194 I HA 0.301 4.526 4.170 0.090 0.000 0.251 194 I C 0.633 176.681 176.117 -0.114 0.000 1.105 194 I CA 0.227 61.468 61.300 -0.099 0.000 1.436 194 I CB 0.041 37.929 38.000 -0.187 0.000 1.139 194 I HN -0.061 nan 8.210 nan 0.000 0.438 195 L N 1.450 122.610 121.223 -0.106 0.000 2.416 195 L HA 0.061 4.455 4.340 0.090 0.000 0.272 195 L C 0.315 177.136 176.870 -0.083 0.000 1.161 195 L CA -0.107 54.632 54.840 -0.169 0.000 0.845 195 L CB 0.140 42.068 42.059 -0.219 0.000 1.119 195 L HN 0.244 nan 8.230 nan 0.000 0.464 196 F N -0.020 119.975 119.950 0.075 0.000 2.732 196 F HA -0.377 4.203 4.527 0.088 0.000 0.443 196 F C 2.216 177.824 175.800 -0.320 0.000 0.572 196 F CA 1.145 59.036 58.000 -0.181 0.000 1.050 196 F CB -1.768 37.005 39.000 -0.378 0.000 1.665 196 F HN 0.618 nan 8.300 nan 0.000 0.278 197 S N 0.220 115.962 115.700 0.071 0.000 2.393 197 S HA -0.269 4.255 4.470 0.090 0.000 0.234 197 S C 2.358 177.261 174.600 0.505 0.000 1.064 197 S CA 2.170 60.565 58.200 0.325 0.000 1.088 197 S CB -0.835 62.466 63.200 0.168 0.000 0.939 197 S HN 0.741 nan 8.310 nan 0.000 0.448 198 G N -0.509 108.482 108.800 0.317 0.000 2.404 198 G HA2 -0.128 3.886 3.960 0.090 0.000 0.215 198 G HA3 -0.128 3.886 3.960 0.090 0.000 0.215 198 G C 1.664 176.792 174.900 0.381 0.000 1.174 198 G CA 1.078 46.375 45.100 0.328 0.000 0.780 198 G HN 0.559 nan 8.290 nan 0.000 0.537 199 S N -0.293 115.623 115.700 0.361 0.000 2.406 199 S HA 0.115 4.639 4.470 0.090 0.000 0.228 199 S C 1.933 176.985 174.600 0.754 0.000 1.020 199 S CA 0.312 58.776 58.200 0.439 0.000 0.965 199 S CB -0.292 63.028 63.200 0.200 0.000 0.798 199 S HN 0.451 nan 8.310 nan 0.000 0.488 200 F N 0.094 120.435 119.950 0.652 0.000 2.128 200 F HA -0.157 4.424 4.527 0.089 0.000 0.295 200 F C 2.931 179.164 175.800 0.721 0.000 1.100 200 F CA 0.516 58.911 58.000 0.658 0.000 1.260 200 F CB -0.330 39.063 39.000 0.656 0.000 1.009 200 F HN 0.324 nan 8.300 nan 0.000 0.476 201 C N 0.682 120.464 119.300 0.803 0.000 2.413 201 C HA -0.148 4.366 4.460 0.090 0.000 0.276 201 C C 3.015 178.322 174.990 0.527 0.000 1.248 201 C CA 1.386 60.710 59.018 0.509 0.000 1.742 201 C CB -1.319 26.386 27.740 -0.059 0.000 2.017 201 C HN 0.459 nan 8.230 nan 0.000 0.481 202 A N -0.157 122.938 122.820 0.459 0.000 2.070 202 A HA -0.023 4.351 4.320 0.090 0.000 0.220 202 A C 1.918 179.818 177.584 0.527 0.000 1.159 202 A CA 1.721 53.991 52.037 0.389 0.000 0.656 202 A CB -0.603 18.620 19.000 0.372 0.000 0.800 202 A HN 0.683 nan 8.150 nan 0.000 0.453 203 I N -2.057 118.862 120.570 0.582 0.000 2.500 203 I HA -0.121 4.103 4.170 0.090 0.000 0.252 203 I C 1.811 178.123 176.117 0.324 0.000 1.142 203 I CA 0.759 62.362 61.300 0.506 0.000 1.451 203 I CB -0.277 37.929 38.000 0.343 0.000 1.093 203 I HN 0.302 nan 8.210 nan 0.000 0.430 204 F N -0.417 119.725 119.950 0.319 0.000 2.333 204 F HA -0.239 4.343 4.527 0.092 0.000 0.300 204 F C 2.214 178.062 175.800 0.080 0.000 1.083 204 F CA 1.109 59.243 58.000 0.223 0.000 1.395 204 F CB -0.395 38.781 39.000 0.293 0.000 1.056 204 F HN 0.274 nan 8.300 nan 0.000 0.529 205 W N -0.288 120.994 121.300 -0.030 0.000 2.465 205 W HA -0.188 4.524 4.660 0.087 0.000 0.268 205 W C 1.143 177.347 176.519 -0.526 0.000 1.242 205 W CA 1.230 58.308 57.345 -0.446 0.000 1.248 205 W CB -0.288 28.855 29.460 -0.528 0.000 1.118 205 W HN 0.107 nan 8.180 nan 0.000 0.587 206 F N 0.552 120.530 119.950 0.046 0.000 2.387 206 F HA -0.008 4.576 4.527 0.094 0.000 0.294 206 F C 2.444 178.176 175.800 -0.113 0.000 1.093 206 F CA 1.268 59.223 58.000 -0.075 0.000 1.420 206 F CB -0.778 38.226 39.000 0.006 0.000 1.086 206 F HN -0.320 nan 8.300 nan 0.000 0.531 207 K N 1.784 122.240 120.400 0.092 0.000 2.103 207 K HA -0.242 4.132 4.320 0.090 0.000 0.207 207 K C 1.861 178.417 176.600 -0.073 0.000 1.048 207 K CA 1.808 58.115 56.287 0.033 0.000 0.930 207 K CB -0.094 32.462 32.500 0.092 0.000 0.716 207 K HN 0.260 nan 8.250 nan 0.000 0.444 208 K N 0.095 120.362 120.400 -0.221 0.000 2.504 208 K HA -0.094 4.281 4.320 0.090 0.000 0.195 208 K C 1.203 177.566 176.600 -0.395 0.000 1.036 208 K CA 1.152 57.210 56.287 -0.382 0.000 0.984 208 K CB 0.190 32.287 32.500 -0.671 0.000 0.788 208 K HN 0.224 nan 8.250 nan 0.000 0.488 209 Q N 0.609 120.206 119.800 -0.338 0.000 2.247 209 Q HA 0.149 4.543 4.340 0.090 0.000 0.204 209 Q C -0.747 175.169 176.000 -0.141 0.000 0.872 209 Q CA -0.227 55.415 55.803 -0.268 0.000 0.951 209 Q CB 0.106 28.682 28.738 -0.270 0.000 1.099 209 Q HN 0.435 nan 8.270 nan 0.000 0.501 210 N N 1.674 120.309 118.700 -0.107 0.000 2.705 210 N HA -0.206 4.589 4.740 0.090 0.000 0.255 210 N C -1.319 174.166 175.510 -0.041 0.000 1.008 210 N CA 0.986 53.999 53.050 -0.062 0.000 0.742 210 N CB -0.782 37.664 38.487 -0.068 0.000 0.906 210 N HN 0.201 nan 8.380 nan 0.000 0.541 211 K N -0.100 120.290 120.400 -0.017 0.000 2.400 211 K HA 0.671 5.045 4.320 0.090 0.000 0.246 211 K C 0.218 176.804 176.600 -0.024 0.000 0.995 211 K CA -1.062 55.210 56.287 -0.025 0.000 0.840 211 K CB 1.536 34.035 32.500 -0.002 0.000 1.293 211 K HN 0.126 nan 8.250 nan 0.000 0.445 212 L N 2.717 123.856 121.223 -0.141 0.000 3.598 212 L HA -0.247 4.147 4.340 0.090 0.000 0.422 212 L C 0.204 177.121 176.870 0.079 0.000 1.262 212 L CA 0.701 55.387 54.840 -0.256 0.000 0.889 212 L CB -2.383 39.560 42.059 -0.194 0.000 1.857 212 L HN 1.081 nan 8.230 nan 0.000 0.858 213 H N -1.664 117.445 119.070 0.066 0.000 2.315 213 H HA -0.215 4.394 4.556 0.088 0.000 0.326 213 H C 1.265 176.641 175.328 0.080 0.000 0.994 213 H CA 0.384 56.466 56.048 0.058 0.000 1.105 213 H CB -1.520 28.281 29.762 0.065 0.000 1.537 213 H HN 1.116 nan 8.280 nan 0.000 0.384 214 G N -0.332 108.647 108.800 0.298 0.000 2.199 214 G HA2 -0.399 3.615 3.960 0.090 0.000 0.254 214 G HA3 -0.399 3.615 3.960 0.090 0.000 0.254 214 G C 0.848 175.829 174.900 0.135 0.000 0.982 214 G CA 0.419 45.648 45.100 0.216 0.000 0.632 214 G HN 0.553 nan 8.290 nan 0.000 0.529 215 L N 1.737 123.175 121.223 0.358 0.000 2.083 215 L HA 0.086 4.480 4.340 0.090 0.000 0.209 215 L C 2.948 179.876 176.870 0.095 0.000 1.083 215 L CA 3.646 58.640 54.840 0.257 0.000 0.752 215 L CB -0.793 41.498 42.059 0.386 0.000 0.899 215 L HN 0.713 nan 8.230 nan 0.000 0.433 216 T N -4.659 109.954 114.554 0.099 0.000 3.044 216 T HA -0.089 4.315 4.350 0.090 0.000 0.255 216 T C 1.727 176.383 174.700 -0.074 0.000 1.073 216 T CA 0.562 62.645 62.100 -0.028 0.000 1.125 216 T CB -0.688 68.194 68.868 0.024 0.000 0.908 216 T HN 0.216 nan 8.240 nan 0.000 0.480 217 F N 3.211 123.069 119.950 -0.153 0.000 2.335 217 F HA 0.161 4.741 4.527 0.089 0.000 0.296 217 F C 2.431 178.039 175.800 -0.320 0.000 1.091 217 F CA 0.639 58.516 58.000 -0.207 0.000 1.399 217 F CB -0.426 38.479 39.000 -0.158 0.000 1.067 217 F HN 0.323 nan 8.300 nan 0.000 0.520 218 S N 0.216 115.640 115.700 -0.461 0.000 2.335 218 S HA -0.232 4.292 4.470 0.090 0.000 0.217 218 S C 2.011 176.245 174.600 -0.609 0.000 1.032 218 S CA 1.249 59.057 58.200 -0.653 0.000 0.985 218 S CB -1.363 61.593 63.200 -0.407 0.000 0.896 218 S HN 0.500 nan 8.310 nan 0.000 0.445 219 N N 2.335 120.763 118.700 -0.453 0.000 2.165 219 N HA -0.311 4.483 4.740 0.090 0.000 0.198 219 N C 1.740 176.897 175.510 -0.587 0.000 0.999 219 N CA 2.214 54.963 53.050 -0.502 0.000 0.893 219 N CB -0.561 37.649 38.487 -0.460 0.000 1.025 219 N HN 0.814 nan 8.380 nan 0.000 0.456 220 E N -0.330 119.568 120.200 -0.502 0.000 2.051 220 E HA -0.172 4.232 4.350 0.090 0.000 0.192 220 E C 1.935 178.310 176.600 -0.375 0.000 0.991 220 E CA 1.179 57.392 56.400 -0.312 0.000 0.799 220 E CB -0.200 29.398 29.700 -0.170 0.000 0.748 220 E HN 0.507 nan 8.360 nan 0.000 0.449 221 L N 0.481 121.310 121.223 -0.657 0.000 2.131 221 L HA -0.045 4.350 4.340 0.090 0.000 0.206 221 L C 2.540 179.155 176.870 -0.425 0.000 1.087 221 L CA 0.510 54.914 54.840 -0.727 0.000 0.767 221 L CB -0.206 40.906 42.059 -1.578 0.000 0.917 221 L HN 0.227 nan 8.230 nan 0.000 0.441 222 I N -0.309 119.967 120.570 -0.489 0.000 2.202 222 I HA -0.262 3.963 4.170 0.090 0.000 0.242 222 I C 2.744 178.554 176.117 -0.511 0.000 1.091 222 I CA 1.606 62.573 61.300 -0.555 0.000 1.368 222 I CB -0.402 37.206 38.000 -0.653 0.000 1.058 222 I HN 0.301 nan 8.210 nan 0.000 0.410 223 S N 0.891 116.207 115.700 -0.640 0.000 2.387 223 S HA -0.177 4.347 4.470 0.090 0.000 0.226 223 S C 2.129 176.672 174.600 -0.095 0.000 1.026 223 S CA 0.592 58.490 58.200 -0.503 0.000 0.972 223 S CB -0.542 62.297 63.200 -0.602 0.000 0.814 223 S HN 0.370 nan 8.310 nan 0.000 0.477 224 R N 1.476 121.926 120.500 -0.084 0.000 2.091 224 R HA -0.170 4.224 4.340 0.090 0.000 0.238 224 R C 1.350 177.664 176.300 0.023 0.000 1.136 224 R CA 2.024 58.125 56.100 0.000 0.000 0.959 224 R CB -0.586 29.701 30.300 -0.021 0.000 0.856 224 R HN 0.372 nan 8.270 nan 0.000 0.437 225 D N 0.384 120.780 120.400 -0.007 0.000 2.077 225 D HA -0.133 4.561 4.640 0.090 0.000 0.196 225 D C 1.804 177.974 176.300 -0.217 0.000 0.986 225 D CA 1.056 55.064 54.000 0.013 0.000 0.829 225 D CB -0.250 40.683 40.800 0.222 0.000 0.983 225 D HN 0.148 nan 8.370 nan 0.000 0.453 226 E N 0.153 120.277 120.200 -0.127 0.000 2.331 226 E HA -0.080 4.324 4.350 0.090 0.000 0.199 226 E C 2.011 178.694 176.600 0.139 0.000 1.008 226 E CA 0.704 57.101 56.400 -0.005 0.000 0.843 226 E CB -0.462 29.449 29.700 0.352 0.000 0.761 226 E HN 0.357 nan 8.360 nan 0.000 0.507 227 G N 0.886 109.769 108.800 0.137 0.000 2.394 227 G HA2 -0.205 3.810 3.960 0.090 0.000 0.214 227 G HA3 -0.205 3.810 3.960 0.090 0.000 0.214 227 G C 1.595 176.634 174.900 0.232 0.000 1.176 227 G CA 0.456 45.671 45.100 0.191 0.000 0.786 227 G HN 0.269 nan 8.290 nan 0.000 0.533 228 L N 0.586 121.941 121.223 0.219 0.000 2.042 228 L HA -0.096 4.298 4.340 0.090 0.000 0.210 228 L C 2.618 179.843 176.870 0.591 0.000 1.076 228 L CA 2.090 57.166 54.840 0.393 0.000 0.749 228 L CB -0.873 41.431 42.059 0.408 0.000 0.893 228 L HN 0.472 nan 8.230 nan 0.000 0.432 229 H N -2.061 117.309 119.070 0.499 0.000 2.456 229 H HA -0.111 4.499 4.556 0.090 0.000 0.296 229 H C 1.808 177.401 175.328 0.442 0.000 1.079 229 H CA 1.170 57.546 56.048 0.547 0.000 1.322 229 H CB -0.105 29.959 29.762 0.505 0.000 1.388 229 H HN 0.437 nan 8.280 nan 0.000 0.538 230 T N 0.458 115.284 114.554 0.454 0.000 2.732 230 T HA -0.124 4.280 4.350 0.090 0.000 0.261 230 T C 1.430 176.276 174.700 0.243 0.000 1.040 230 T CA 1.224 63.512 62.100 0.312 0.000 1.145 230 T CB -0.250 68.768 68.868 0.249 0.000 0.866 230 T HN 0.338 nan 8.240 nan 0.000 0.427 231 D N 0.748 121.317 120.400 0.281 0.000 2.221 231 D HA -0.062 4.633 4.640 0.090 0.000 0.204 231 D C 1.631 177.961 176.300 0.050 0.000 0.982 231 D CA 0.624 54.769 54.000 0.243 0.000 0.857 231 D CB -0.439 40.624 40.800 0.438 0.000 0.934 231 D HN 0.296 nan 8.370 nan 0.000 0.475 232 F N 2.377 122.281 119.950 -0.076 0.000 2.084 232 F HA -0.141 4.441 4.527 0.090 0.000 0.296 232 F C 1.848 177.474 175.800 -0.291 0.000 1.111 232 F CA 1.232 58.937 58.000 -0.492 0.000 1.224 232 F CB -0.261 38.394 39.000 -0.575 0.000 0.991 232 F HN -0.082 nan 8.300 nan 0.000 0.471 233 N N -0.233 118.440 118.700 -0.045 0.000 2.364 233 N HA -0.194 4.600 4.740 0.090 0.000 0.183 233 N C 1.966 177.382 175.510 -0.157 0.000 1.022 233 N CA 1.400 54.398 53.050 -0.086 0.000 0.883 233 N CB -0.933 37.622 38.487 0.113 0.000 0.965 233 N HN 0.358 nan 8.380 nan 0.000 0.438 234 c N 0.892 119.414 118.600 -0.130 0.000 2.453 234 c HA -0.022 4.602 4.570 0.090 0.000 0.277 234 c C 2.784 176.796 174.090 -0.131 0.000 1.262 234 c CA -0.018 56.265 56.329 -0.076 0.000 1.718 234 c CB -1.170 41.324 42.510 -0.027 0.000 2.031 234 c HN 0.391 nan 8.230 nan 0.000 0.480 235 L N 0.803 121.827 121.223 -0.332 0.000 2.131 235 L HA -0.043 4.352 4.340 0.090 0.000 0.210 235 L C 1.985 178.652 176.870 -0.338 0.000 1.092 235 L CA 1.946 56.565 54.840 -0.368 0.000 0.759 235 L CB -0.564 41.123 42.059 -0.621 0.000 0.903 235 L HN 0.191 nan 8.230 nan 0.000 0.435 236 I N -1.469 118.837 120.570 -0.440 0.000 2.439 236 I HA -0.241 3.983 4.170 0.090 0.000 0.251 236 I C 2.271 178.327 176.117 -0.101 0.000 1.139 236 I CA 1.323 62.453 61.300 -0.283 0.000 1.438 236 I CB -0.849 36.964 38.000 -0.311 0.000 1.085 236 I HN 0.301 nan 8.210 nan 0.000 0.427 237 Y N 0.365 120.529 120.300 -0.226 0.000 2.224 237 Y HA -0.307 4.298 4.550 0.091 0.000 0.289 237 Y C 2.853 178.683 175.900 -0.117 0.000 1.146 237 Y CA 1.555 59.553 58.100 -0.170 0.000 1.182 237 Y CB 0.044 38.406 38.460 -0.163 0.000 0.983 237 Y HN 0.208 nan 8.280 nan 0.000 0.524 238 S N -0.181 115.453 115.700 -0.111 0.000 2.423 238 S HA -0.110 4.415 4.470 0.090 0.000 0.231 238 S C 1.515 176.029 174.600 -0.144 0.000 1.014 238 S CA 1.084 59.197 58.200 -0.146 0.000 0.965 238 S CB -0.503 62.651 63.200 -0.078 0.000 0.785 238 S HN 0.533 nan 8.310 nan 0.000 0.495 239 L N 1.061 122.217 121.223 -0.111 0.000 2.592 239 L HA 0.361 4.755 4.340 0.090 0.000 0.227 239 L C 0.182 177.023 176.870 -0.049 0.000 1.127 239 L CA -0.383 54.427 54.840 -0.049 0.000 0.884 239 L CB -0.112 41.956 42.059 0.016 0.000 1.065 239 L HN 0.293 nan 8.230 nan 0.000 0.457 240 L N 0.613 121.760 121.223 -0.128 0.000 2.367 240 L HA 0.055 4.450 4.340 0.090 0.000 0.275 240 L C 1.468 178.287 176.870 -0.086 0.000 1.129 240 L CA 0.457 55.238 54.840 -0.098 0.000 0.839 240 L CB 0.562 42.502 42.059 -0.198 0.000 1.133 240 L HN 0.121 nan 8.230 nan 0.000 0.453 241 E N 3.029 123.224 120.200 -0.008 0.000 2.028 241 E HA -0.231 4.173 4.350 0.090 0.000 0.217 241 E C -0.151 176.433 176.600 -0.028 0.000 1.039 241 E CA 1.666 58.066 56.400 0.000 0.000 0.882 241 E CB -0.168 29.553 29.700 0.036 0.000 0.794 241 E HN 0.590 nan 8.360 nan 0.000 0.488 242 N N 1.473 120.165 118.700 -0.014 0.000 2.626 242 N HA 0.199 4.993 4.740 0.090 0.000 0.242 242 N C -1.060 174.427 175.510 -0.038 0.000 1.005 242 N CA -0.206 52.831 53.050 -0.020 0.000 0.905 242 N CB 1.396 39.892 38.487 0.015 0.000 1.128 242 N HN -0.023 nan 8.380 nan 0.000 0.512 243 K N 0.717 121.050 120.400 -0.111 0.000 2.336 243 K HA 0.263 4.637 4.320 0.090 0.000 0.262 243 K C 0.299 176.910 176.600 0.018 0.000 0.992 243 K CA -0.119 56.073 56.287 -0.160 0.000 0.927 243 K CB 0.752 33.075 32.500 -0.295 0.000 0.956 243 K HN 0.331 nan 8.250 nan 0.000 0.495 244 L N 3.576 124.896 121.223 0.162 0.000 2.418 244 L HA 0.283 4.677 4.340 0.090 0.000 0.265 244 L C -1.701 175.217 176.870 0.080 0.000 1.143 244 L CA -1.922 52.990 54.840 0.121 0.000 0.809 244 L CB 0.648 42.774 42.059 0.111 0.000 1.124 244 L HN 0.578 nan 8.230 nan 0.000 0.456 245 P HA 0.028 nan 4.420 nan 0.000 0.276 245 P C 0.216 177.524 177.300 0.014 0.000 1.243 245 P CA -0.258 62.858 63.100 0.026 0.000 0.768 245 P CB 0.859 32.570 31.700 0.018 0.000 0.856 246 E N 3.627 123.837 120.200 0.018 0.000 2.301 246 E HA -0.294 4.110 4.350 0.090 0.000 0.202 246 E C 1.012 177.599 176.600 -0.020 0.000 1.017 246 E CA 1.385 57.786 56.400 0.001 0.000 0.831 246 E CB -0.066 29.641 29.700 0.011 0.000 0.742 246 E HN 0.401 nan 8.360 nan 0.000 0.491 247 N N -0.148 118.545 118.700 -0.012 0.000 2.142 247 N HA -0.136 4.658 4.740 0.090 0.000 0.186 247 N C 1.928 177.415 175.510 -0.038 0.000 1.023 247 N CA 1.498 54.540 53.050 -0.013 0.000 0.852 247 N CB 0.011 38.501 38.487 0.004 0.000 0.998 247 N HN 0.103 nan 8.380 nan 0.000 0.424 248 V N 1.417 121.298 119.914 -0.056 0.000 2.323 248 V HA -0.142 4.032 4.120 0.090 0.000 0.244 248 V C 2.526 178.485 176.094 -0.224 0.000 1.041 248 V CA 1.037 63.261 62.300 -0.126 0.000 1.025 248 V CB -0.399 31.358 31.823 -0.110 0.000 0.656 248 V HN 0.038 nan 8.190 nan 0.000 0.451 249 V N -0.371 119.432 119.914 -0.185 0.000 2.380 249 V HA -0.384 3.791 4.120 0.090 0.000 0.251 249 V C 2.434 178.411 176.094 -0.194 0.000 1.063 249 V CA 2.273 64.437 62.300 -0.227 0.000 1.055 249 V CB -0.700 31.005 31.823 -0.197 0.000 0.657 249 V HN 0.599 nan 8.190 nan 0.000 0.455 250 Q N -0.523 119.201 119.800 -0.127 0.000 2.224 250 Q HA -0.167 4.227 4.340 0.090 0.000 0.203 250 Q C 2.045 177.997 176.000 -0.081 0.000 0.970 250 Q CA 1.609 57.359 55.803 -0.088 0.000 0.865 250 Q CB -0.124 28.588 28.738 -0.044 0.000 0.922 250 Q HN 0.743 nan 8.270 nan 0.000 0.445 251 N N 0.164 118.800 118.700 -0.106 0.000 2.135 251 N HA -0.072 4.722 4.740 0.090 0.000 0.186 251 N C 1.537 176.990 175.510 -0.094 0.000 1.027 251 N CA 0.967 53.984 53.050 -0.054 0.000 0.849 251 N CB -0.047 38.436 38.487 -0.007 0.000 1.002 251 N HN 0.143 nan 8.380 nan 0.000 0.425 252 I N 0.216 120.549 120.570 -0.394 0.000 2.151 252 I HA -0.281 3.943 4.170 0.090 0.000 0.243 252 I C 1.843 177.948 176.117 -0.021 0.000 1.080 252 I CA 1.109 62.135 61.300 -0.457 0.000 1.339 252 I CB -0.486 37.111 38.000 -0.673 0.000 1.039 252 I HN 0.009 nan 8.210 nan 0.000 0.409 253 V N 0.848 120.709 119.914 -0.088 0.000 2.295 253 V HA -0.274 3.900 4.120 0.090 0.000 0.246 253 V C 2.451 178.500 176.094 -0.074 0.000 1.049 253 V CA 1.884 64.140 62.300 -0.073 0.000 1.024 253 V CB -0.637 31.123 31.823 -0.105 0.000 0.648 253 V HN 0.386 nan 8.190 nan 0.000 0.447 254 K N -0.167 120.207 120.400 -0.043 0.000 1.991 254 K HA -0.211 4.163 4.320 0.090 0.000 0.212 254 K C 2.243 178.816 176.600 -0.044 0.000 1.049 254 K CA 1.822 58.085 56.287 -0.041 0.000 0.932 254 K CB -0.298 32.201 32.500 -0.001 0.000 0.717 254 K HN 0.438 nan 8.250 nan 0.000 0.441 255 E N 0.294 120.533 120.200 0.065 0.000 2.097 255 E HA -0.253 4.151 4.350 0.090 0.000 0.196 255 E C 2.040 178.501 176.600 -0.231 0.000 1.000 255 E CA 1.218 57.678 56.400 0.100 0.000 0.804 255 E CB -0.130 29.854 29.700 0.472 0.000 0.740 255 E HN 0.375 nan 8.360 nan 0.000 0.454 256 A N 0.527 123.137 122.820 -0.351 0.000 1.940 256 A HA -0.161 4.214 4.320 0.090 0.000 0.219 256 A C 2.424 179.672 177.584 -0.561 0.000 1.176 256 A CA 1.319 52.868 52.037 -0.813 0.000 0.631 256 A CB -0.513 18.123 19.000 -0.607 0.000 0.814 256 A HN 0.146 nan 8.150 nan 0.000 0.446 257 V N -0.248 119.451 119.914 -0.359 0.000 2.270 257 V HA -0.187 3.987 4.120 0.090 0.000 0.245 257 V C 2.582 178.468 176.094 -0.348 0.000 1.043 257 V CA 2.220 64.322 62.300 -0.330 0.000 1.014 257 V CB -0.687 30.983 31.823 -0.255 0.000 0.645 257 V HN 0.604 nan 8.190 nan 0.000 0.447 258 E N 0.148 120.185 120.200 -0.272 0.000 2.209 258 E HA -0.160 4.244 4.350 0.090 0.000 0.196 258 E C 1.969 178.389 176.600 -0.300 0.000 0.993 258 E CA 1.201 57.464 56.400 -0.228 0.000 0.819 258 E CB -0.363 29.260 29.700 -0.129 0.000 0.745 258 E HN 0.386 nan 8.360 nan 0.000 0.477 259 V N 0.174 119.845 119.914 -0.406 0.000 2.302 259 V HA -0.180 3.995 4.120 0.090 0.000 0.243 259 V C 2.314 177.837 176.094 -0.951 0.000 1.036 259 V CA 1.840 63.855 62.300 -0.475 0.000 1.020 259 V CB -0.524 31.014 31.823 -0.475 0.000 0.657 259 V HN 0.256 nan 8.190 nan 0.000 0.453 260 E N 0.926 120.482 120.200 -1.073 0.000 2.086 260 E HA -0.271 4.133 4.350 0.090 0.000 0.200 260 E C 2.274 178.257 176.600 -1.028 0.000 1.012 260 E CA 1.888 57.467 56.400 -1.367 0.000 0.812 260 E CB -0.319 28.966 29.700 -0.691 0.000 0.743 260 E HN 0.478 nan 8.360 nan 0.000 0.453 261 R N -0.107 120.049 120.500 -0.572 0.000 2.120 261 R HA -0.078 4.316 4.340 0.090 0.000 0.234 261 R C 2.506 178.650 176.300 -0.260 0.000 1.123 261 R CA 1.384 57.284 56.100 -0.333 0.000 0.975 261 R CB -0.508 29.649 30.300 -0.238 0.000 0.866 261 R HN 0.320 nan 8.270 nan 0.000 0.446 262 S N 0.236 115.767 115.700 -0.282 0.000 2.537 262 S HA -0.075 4.449 4.470 0.090 0.000 0.240 262 S C 1.524 176.177 174.600 0.089 0.000 0.981 262 S CA 0.613 58.760 58.200 -0.088 0.000 0.948 262 S CB -0.526 62.657 63.200 -0.028 0.000 0.759 262 S HN 0.287 nan 8.310 nan 0.000 0.531 263 F N 1.811 121.639 119.950 -0.204 0.000 2.090 263 F HA 0.139 4.722 4.527 0.093 0.000 0.281 263 F C 2.227 177.889 175.800 -0.231 0.000 1.157 263 F CA -0.084 57.714 58.000 -0.336 0.000 1.130 263 F CB -0.588 38.077 39.000 -0.559 0.000 1.034 263 F HN 0.135 nan 8.300 nan 0.000 0.491 264 I N -0.188 120.409 120.570 0.045 0.000 2.454 264 I HA -0.187 4.037 4.170 0.090 0.000 0.254 264 I C 1.723 177.865 176.117 0.041 0.000 1.156 264 I CA 0.791 62.136 61.300 0.075 0.000 1.433 264 I CB -1.490 36.565 38.000 0.090 0.000 1.082 264 I HN 0.224 nan 8.210 nan 0.000 0.432 265 C N -0.551 118.741 119.300 -0.014 0.000 2.912 265 C HA 0.220 4.734 4.460 0.090 0.000 0.274 265 C C 2.235 177.213 174.990 -0.020 0.000 1.248 265 C CA -0.045 58.958 59.018 -0.025 0.000 1.694 265 C CB -0.683 27.026 27.740 -0.052 0.000 2.024 265 C HN 0.613 nan 8.230 nan 0.000 0.605 266 E N 0.001 120.193 120.200 -0.014 0.000 3.441 266 E HA 0.009 4.413 4.350 0.090 0.000 0.195 266 E C 1.924 178.521 176.600 -0.006 0.000 1.172 266 E CA 0.228 56.620 56.400 -0.013 0.000 1.457 266 E CB 0.022 29.710 29.700 -0.021 0.000 1.388 266 E HN 0.241 nan 8.360 nan 0.000 0.551 267 S N 0.728 116.424 115.700 -0.005 0.000 2.343 267 S HA -0.086 4.438 4.470 0.090 0.000 0.219 267 S C 0.730 175.300 174.600 -0.050 0.000 1.033 267 S CA 0.986 59.168 58.200 -0.030 0.000 1.014 267 S CB -0.016 63.159 63.200 -0.042 0.000 0.915 267 S HN 0.171 nan 8.310 nan 0.000 0.435 268 L N 2.648 123.848 121.223 -0.039 0.000 2.433 268 L HA 0.458 4.852 4.340 0.090 0.000 0.256 268 L C -2.952 174.058 176.870 0.234 0.000 1.063 268 L CA -2.369 52.492 54.840 0.036 0.000 0.922 268 L CB 1.128 43.118 42.059 -0.115 0.000 1.238 268 L HN -0.121 nan 8.230 nan 0.000 0.466 269 P HA 0.024 nan 4.420 nan 0.000 0.261 269 P C 1.086 178.400 177.300 0.023 0.000 1.203 269 P CA -0.019 63.137 63.100 0.092 0.000 0.767 269 P CB 0.339 32.052 31.700 0.022 0.000 0.785 270 C N 1.620 120.879 119.300 -0.068 0.000 2.409 270 C HA -0.105 4.409 4.460 0.090 0.000 0.284 270 C C 1.675 176.406 174.990 -0.432 0.000 1.354 270 C CA 0.364 59.126 59.018 -0.425 0.000 1.787 270 C CB -1.336 26.241 27.740 -0.272 0.000 1.900 270 C HN 0.453 nan 8.230 nan 0.000 0.520 271 D N 0.608 120.865 120.400 -0.239 0.000 2.387 271 D HA 0.062 4.757 4.640 0.090 0.000 0.257 271 D C 0.667 176.860 176.300 -0.177 0.000 1.198 271 D CA 0.715 54.597 54.000 -0.197 0.000 0.945 271 D CB -0.201 40.533 40.800 -0.110 0.000 0.907 271 D HN 0.658 nan 8.370 nan 0.000 0.518 272 L N 0.996 122.070 121.223 -0.248 0.000 3.263 272 L HA 0.135 4.529 4.340 0.090 0.000 0.349 272 L C 0.884 177.636 176.870 -0.198 0.000 1.313 272 L CA 0.109 54.853 54.840 -0.160 0.000 0.830 272 L CB 0.505 42.532 42.059 -0.053 0.000 1.271 272 L HN -0.003 nan 8.230 nan 0.000 0.596 273 I N -4.542 115.818 120.570 -0.350 0.000 4.154 273 I HA 0.554 4.779 4.170 0.090 0.000 0.334 273 I C 1.060 177.148 176.117 -0.048 0.000 1.371 273 I CA 0.599 61.788 61.300 -0.185 0.000 1.110 273 I CB 1.031 38.814 38.000 -0.362 0.000 1.085 273 I HN 0.180 nan 8.210 nan 0.000 0.398 274 G N 1.390 110.112 108.800 -0.130 0.000 2.367 274 G HA2 -0.100 3.914 3.960 0.090 0.000 0.181 274 G HA3 -0.100 3.914 3.960 0.090 0.000 0.181 274 G C 0.116 174.839 174.900 -0.295 0.000 1.000 274 G CA -0.326 44.830 45.100 0.092 0.000 0.693 274 G HN 0.195 nan 8.290 nan 0.000 0.480 275 M N 0.857 119.953 119.600 -0.841 0.000 2.197 275 M HA 0.327 4.861 4.480 0.090 0.000 0.305 275 M C 0.242 176.284 176.300 -0.430 0.000 1.162 275 M CA -0.490 54.229 55.300 -0.969 0.000 1.099 275 M CB 0.802 32.755 32.600 -1.079 0.000 1.430 275 M HN 0.212 nan 8.290 nan 0.000 0.481 276 N N 0.364 118.891 118.700 -0.287 0.000 2.425 276 N HA 0.118 4.912 4.740 0.090 0.000 0.268 276 N C 0.405 175.868 175.510 -0.078 0.000 0.991 276 N CA -0.096 52.881 53.050 -0.122 0.000 0.931 276 N CB 1.338 39.801 38.487 -0.040 0.000 1.130 276 N HN 0.721 nan 8.380 nan 0.000 0.493 277 S N 4.507 120.161 115.700 -0.076 0.000 2.383 277 S HA -0.149 4.375 4.470 0.090 0.000 0.229 277 S C 1.512 176.096 174.600 -0.027 0.000 1.030 277 S CA 0.603 58.773 58.200 -0.051 0.000 1.002 277 S CB -0.023 63.147 63.200 -0.049 0.000 0.829 277 S HN 0.588 nan 8.310 nan 0.000 0.467 278 R N 1.829 122.317 120.500 -0.021 0.000 2.073 278 R HA 0.278 4.673 4.340 0.090 0.000 0.229 278 R C 2.326 178.623 176.300 -0.006 0.000 1.120 278 R CA 0.747 56.838 56.100 -0.015 0.000 0.967 278 R CB -1.699 28.597 30.300 -0.008 0.000 0.862 278 R HN 0.442 nan 8.270 nan 0.000 0.436 279 L N 0.454 121.688 121.223 0.017 0.000 2.042 279 L HA -0.132 4.262 4.340 0.090 0.000 0.210 279 L C 2.548 179.442 176.870 0.039 0.000 1.076 279 L CA 1.397 56.250 54.840 0.021 0.000 0.749 279 L CB -0.478 41.660 42.059 0.132 0.000 0.893 279 L HN 0.130 nan 8.230 nan 0.000 0.432 280 M N -0.514 119.174 119.600 0.147 0.000 2.086 280 M HA -0.220 4.314 4.480 0.090 0.000 0.261 280 M C 2.511 178.868 176.300 0.095 0.000 1.067 280 M CA 2.060 57.482 55.300 0.203 0.000 1.116 280 M CB -0.373 32.296 32.600 0.115 0.000 1.348 280 M HN 0.117 nan 8.290 nan 0.000 0.407 281 S N -0.557 115.143 115.700 -0.001 0.000 2.402 281 S HA -0.224 4.300 4.470 0.090 0.000 0.233 281 S C 2.059 176.568 174.600 -0.151 0.000 1.030 281 S CA 1.618 59.767 58.200 -0.086 0.000 1.003 281 S CB -0.469 62.670 63.200 -0.103 0.000 0.813 281 S HN 0.706 nan 8.310 nan 0.000 0.477 282 Q N -0.782 118.957 119.800 -0.102 0.000 2.172 282 Q HA -0.108 4.287 4.340 0.090 0.000 0.200 282 Q C 1.782 177.741 176.000 -0.068 0.000 0.964 282 Q CA 1.206 56.942 55.803 -0.111 0.000 0.855 282 Q CB -0.288 28.414 28.738 -0.060 0.000 0.918 282 Q HN 0.843 nan 8.270 nan 0.000 0.444 283 Y N 0.924 121.130 120.300 -0.155 0.000 2.224 283 Y HA -0.229 4.375 4.550 0.090 0.000 0.289 283 Y C 1.928 177.845 175.900 0.028 0.000 1.146 283 Y CA 1.260 59.325 58.100 -0.058 0.000 1.182 283 Y CB -0.137 38.333 38.460 0.015 0.000 0.983 283 Y HN 0.034 nan 8.280 nan 0.000 0.524 284 I N 0.690 121.197 120.570 -0.105 0.000 2.142 284 I HA -0.274 3.950 4.170 0.090 0.000 0.240 284 I C 2.252 178.198 176.117 -0.285 0.000 1.078 284 I CA 1.601 62.761 61.300 -0.234 0.000 1.343 284 I CB -1.476 36.405 38.000 -0.198 0.000 1.046 284 I HN 0.321 nan 8.210 nan 0.000 0.405 285 E N 0.911 120.926 120.200 -0.308 0.000 2.068 285 E HA -0.305 4.099 4.350 0.090 0.000 0.207 285 E C 2.196 178.731 176.600 -0.108 0.000 1.032 285 E CA 1.837 58.045 56.400 -0.321 0.000 0.839 285 E CB -1.007 28.326 29.700 -0.611 0.000 0.758 285 E HN 0.504 nan 8.360 nan 0.000 0.457 286 F N 2.178 122.016 119.950 -0.186 0.000 2.095 286 F HA -0.232 4.349 4.527 0.090 0.000 0.298 286 F C 2.334 177.986 175.800 -0.247 0.000 1.104 286 F CA 1.274 59.170 58.000 -0.174 0.000 1.232 286 F CB -0.382 38.520 39.000 -0.163 0.000 0.987 286 F HN -0.204 nan 8.300 nan 0.000 0.475 287 V N 1.124 120.649 119.914 -0.650 0.000 2.231 287 V HA -0.368 3.807 4.120 0.090 0.000 0.248 287 V C 2.861 178.683 176.094 -0.453 0.000 1.054 287 V CA 2.147 64.047 62.300 -0.667 0.000 1.015 287 V CB -1.842 29.635 31.823 -0.577 0.000 0.638 287 V HN 0.543 nan 8.190 nan 0.000 0.444 288 A N 0.132 122.751 122.820 -0.335 0.000 1.896 288 A HA -0.357 4.017 4.320 0.090 0.000 0.220 288 A C 1.994 179.437 177.584 -0.235 0.000 1.206 288 A CA 2.526 54.415 52.037 -0.246 0.000 0.647 288 A CB -0.911 17.962 19.000 -0.210 0.000 0.828 288 A HN 0.593 nan 8.150 nan 0.000 0.455 289 D N -1.134 119.118 120.400 -0.247 0.000 2.123 289 D HA -0.159 4.535 4.640 0.090 0.000 0.196 289 D C 2.052 178.197 176.300 -0.258 0.000 0.992 289 D CA 1.462 55.326 54.000 -0.227 0.000 0.833 289 D CB -0.399 40.287 40.800 -0.190 0.000 0.954 289 D HN 0.535 nan 8.370 nan 0.000 0.455 290 R N 0.293 120.552 120.500 -0.403 0.000 2.117 290 R HA -0.122 4.273 4.340 0.090 0.000 0.243 290 R C 2.213 178.385 176.300 -0.214 0.000 1.143 290 R CA 0.835 56.721 56.100 -0.356 0.000 0.968 290 R CB -0.248 29.727 30.300 -0.542 0.000 0.863 290 R HN 0.170 nan 8.270 nan 0.000 0.444 291 L N 0.077 121.174 121.223 -0.210 0.000 2.095 291 L HA -0.108 4.287 4.340 0.090 0.000 0.204 291 L C 1.772 178.573 176.870 -0.115 0.000 1.080 291 L CA 1.326 56.084 54.840 -0.135 0.000 0.759 291 L CB -0.643 41.341 42.059 -0.125 0.000 0.914 291 L HN 0.270 nan 8.230 nan 0.000 0.439 292 L N 0.663 121.809 121.223 -0.129 0.000 2.051 292 L HA -0.241 4.154 4.340 0.090 0.000 0.214 292 L C 2.776 179.604 176.870 -0.070 0.000 1.076 292 L CA 1.638 56.416 54.840 -0.104 0.000 0.758 292 L CB -1.354 40.641 42.059 -0.106 0.000 0.890 292 L HN 0.368 nan 8.230 nan 0.000 0.433 293 E N -1.497 118.658 120.200 -0.074 0.000 2.072 293 E HA -0.235 4.170 4.350 0.090 0.000 0.191 293 E C 2.318 178.908 176.600 -0.018 0.000 0.985 293 E CA 1.469 57.846 56.400 -0.039 0.000 0.801 293 E CB -0.663 29.012 29.700 -0.042 0.000 0.750 293 E HN 0.555 nan 8.360 nan 0.000 0.452 294 c N 0.913 119.496 118.600 -0.028 0.000 2.419 294 c HA -0.042 4.582 4.570 0.090 0.000 0.283 294 c C 2.348 176.445 174.090 0.012 0.000 1.373 294 c CA 0.323 56.652 56.329 -0.000 0.000 1.781 294 c CB -1.060 41.450 42.510 0.001 0.000 1.886 294 c HN 0.298 nan 8.230 nan 0.000 0.520 295 L N 0.640 121.858 121.223 -0.008 0.000 2.592 295 L HA 0.233 4.627 4.340 0.090 0.000 0.227 295 L C 1.690 178.638 176.870 0.129 0.000 1.127 295 L CA 0.844 55.698 54.840 0.023 0.000 0.884 295 L CB -0.674 41.298 42.059 -0.145 0.000 1.065 295 L HN 0.550 nan 8.230 nan 0.000 0.457 296 G N 0.177 109.019 108.800 0.070 0.000 2.256 296 G HA2 -0.244 3.770 3.960 0.090 0.000 0.272 296 G HA3 -0.244 3.770 3.960 0.090 0.000 0.272 296 G C -0.156 174.779 174.900 0.059 0.000 1.076 296 G CA 0.052 45.192 45.100 0.066 0.000 0.882 296 G HN 0.350 nan 8.290 nan 0.000 0.497 297 C N -0.016 119.299 119.300 0.025 0.000 2.889 297 C HA 0.885 5.399 4.460 0.090 0.000 0.307 297 C C 0.929 175.917 174.990 -0.004 0.000 1.251 297 C CA -0.053 58.971 59.018 0.011 0.000 1.593 297 C CB 1.761 29.494 27.740 -0.011 0.000 2.104 297 C HN 1.198 nan 8.230 nan 0.000 0.476 298 S N 1.666 117.369 115.700 0.006 0.000 2.601 298 S HA 0.459 4.984 4.470 0.090 0.000 0.271 298 S C -0.326 174.263 174.600 -0.018 0.000 1.305 298 S CA -0.421 57.789 58.200 0.016 0.000 1.022 298 S CB 0.417 63.646 63.200 0.050 0.000 0.940 298 S HN 0.670 nan 8.310 nan 0.000 0.525 299 K N 0.495 120.854 120.400 -0.069 0.000 2.181 299 K HA 0.394 4.768 4.320 0.090 0.000 0.239 299 K C 0.299 176.807 176.600 -0.154 0.000 1.073 299 K CA -0.282 55.850 56.287 -0.258 0.000 0.839 299 K CB 0.045 32.129 32.500 -0.695 0.000 1.116 299 K HN 0.396 nan 8.250 nan 0.000 0.518 300 V N -1.068 118.735 119.914 -0.185 0.000 3.406 300 V HA 0.085 4.260 4.120 0.090 0.000 0.266 300 V C -0.616 175.551 176.094 0.122 0.000 1.697 300 V CA 0.007 62.328 62.300 0.034 0.000 1.046 300 V CB 0.320 32.163 31.823 0.032 0.000 0.879 300 V HN 0.733 nan 8.190 nan 0.000 0.399 301 F N 0.426 120.312 119.950 -0.107 0.000 2.838 301 F HA 0.437 5.019 4.527 0.092 0.000 0.329 301 F C 0.635 176.446 175.800 0.018 0.000 1.116 301 F CA -0.402 57.590 58.000 -0.014 0.000 1.155 301 F CB 0.147 39.118 39.000 -0.049 0.000 1.106 301 F HN 0.326 nan 8.300 nan 0.000 0.538 302 H N 0.920 119.968 119.070 -0.037 0.000 1.615 302 H HA -0.072 4.539 4.556 0.091 0.000 0.306 302 H C -0.273 175.009 175.328 -0.077 0.000 0.738 302 H CA 0.912 56.931 56.048 -0.050 0.000 1.038 302 H CB -1.144 28.563 29.762 -0.092 0.000 1.431 302 H HN 0.232 nan 8.280 nan 0.000 0.228 303 S N 2.346 118.136 115.700 0.150 0.000 2.572 303 S HA 0.507 5.031 4.470 0.090 0.000 0.274 303 S C -0.397 174.281 174.600 0.130 0.000 1.150 303 S CA -1.477 56.828 58.200 0.175 0.000 0.944 303 S CB 2.649 66.139 63.200 0.484 0.000 1.071 303 S HN 0.272 nan 8.310 nan 0.000 0.479 304 K N 1.480 121.874 120.400 -0.010 0.000 2.120 304 K HA 0.321 4.695 4.320 0.090 0.000 0.245 304 K C -0.032 176.322 176.600 -0.409 0.000 1.024 304 K CA -0.717 55.480 56.287 -0.151 0.000 0.906 304 K CB 0.310 32.740 32.500 -0.117 0.000 1.051 304 K HN 0.664 nan 8.250 nan 0.000 0.491 305 N N 3.252 121.559 118.700 -0.655 0.000 2.406 305 N HA 0.017 4.811 4.740 0.090 0.000 0.265 305 N C -1.569 173.590 175.510 -0.585 0.000 1.203 305 N CA -1.324 51.193 53.050 -0.888 0.000 0.945 305 N CB 0.549 38.539 38.487 -0.829 0.000 1.165 305 N HN 0.238 nan 8.380 nan 0.000 0.485 306 P HA -0.052 nan 4.420 nan 0.000 0.218 306 P C -0.643 176.146 177.300 -0.852 0.000 1.149 306 P CA 1.111 63.744 63.100 -0.779 0.000 0.817 306 P CB 0.108 31.139 31.700 -1.116 0.000 0.785 307 F N -0.171 119.496 119.950 -0.472 0.000 2.539 307 F HA 0.381 4.963 4.527 0.092 0.000 0.318 307 F C 1.296 176.684 175.800 -0.686 0.000 1.135 307 F CA -1.240 56.272 58.000 -0.813 0.000 0.915 307 F CB 0.432 38.304 39.000 -1.880 0.000 1.176 307 F HN -0.243 nan 8.300 nan 0.000 0.440 308 N N 1.987 120.531 118.700 -0.259 0.000 2.376 308 N HA -0.045 4.750 4.740 0.090 0.000 0.177 308 N C 0.465 175.991 175.510 0.026 0.000 1.024 308 N CA -0.203 52.797 53.050 -0.083 0.000 0.893 308 N CB -0.015 38.487 38.487 0.025 0.000 0.980 308 N HN 0.664 nan 8.380 nan 0.000 0.439 309 W N 0.000 121.349 121.300 0.082 0.000 2.388 309 W HA 0.000 4.714 4.660 0.090 0.000 0.303 309 W CA 0.000 57.365 57.345 0.034 0.000 1.226 309 W CB 0.000 29.474 29.460 0.023 0.000 1.126 309 W HN 0.000 nan 8.180 nan 0.000 0.535