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 1k56_1_D DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFK DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGXXXXXK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.606 174.600 0.009 0.000 1.055 21 S CA 0.000 58.202 58.200 0.003 0.000 1.107 21 S CB 0.000 63.201 63.200 0.002 0.000 0.593 22 I N 3.468 124.042 120.570 0.008 0.000 2.509 22 I HA 0.715 4.863 4.170 -0.036 0.000 0.293 22 I C -0.251 175.864 176.117 -0.003 0.000 1.020 22 I CA -0.215 61.092 61.300 0.012 0.000 1.088 22 I CB 2.167 40.180 38.000 0.021 0.000 1.267 22 I HN 0.964 nan 8.210 nan 0.000 0.430 23 T N 1.951 116.495 114.554 -0.016 0.000 2.918 23 T HA 0.446 4.775 4.350 -0.036 0.000 0.286 23 T C -0.491 174.166 174.700 -0.071 0.000 1.026 23 T CA -0.763 61.311 62.100 -0.043 0.000 1.031 23 T CB 1.756 70.591 68.868 -0.056 0.000 1.046 23 T HN 0.640 nan 8.240 nan 0.000 0.479 24 E N 1.404 121.558 120.200 -0.076 0.000 2.259 24 E HA 0.183 4.512 4.350 -0.036 0.000 0.281 24 E C -0.615 175.881 176.600 -0.174 0.000 1.027 24 E CA -0.617 55.726 56.400 -0.095 0.000 0.838 24 E CB 0.522 30.190 29.700 -0.054 0.000 1.066 24 E HN 0.572 nan 8.360 nan 0.000 0.401 25 N N 3.241 121.774 118.700 -0.279 0.000 2.621 25 N HA 0.026 4.744 4.740 -0.036 0.000 0.237 25 N C 0.588 175.964 175.510 -0.224 0.000 0.997 25 N CA -0.056 52.734 53.050 -0.433 0.000 0.918 25 N CB 1.192 39.003 38.487 -1.126 0.000 1.122 25 N HN 0.599 nan 8.380 nan 0.000 0.510 26 T N -0.261 114.227 114.554 -0.110 0.000 2.759 26 T HA -0.206 4.122 4.350 -0.036 0.000 0.269 26 T C 1.906 176.642 174.700 0.059 0.000 1.042 26 T CA 1.787 63.881 62.100 -0.010 0.000 1.140 26 T CB -0.352 68.513 68.868 -0.005 0.000 0.864 26 T HN 0.412 nan 8.240 nan 0.000 0.455 27 S N 0.192 115.912 115.700 0.034 0.000 2.419 27 S HA -0.131 4.317 4.470 -0.036 0.000 0.235 27 S C 1.590 176.391 174.600 0.335 0.000 1.019 27 S CA 0.751 59.038 58.200 0.144 0.000 0.982 27 S CB -1.076 62.200 63.200 0.126 0.000 0.789 27 S HN 0.686 nan 8.310 nan 0.000 0.490 28 W N 2.773 124.160 121.300 0.144 0.000 2.961 28 W HA 0.303 4.942 4.660 -0.036 0.000 0.240 28 W C 1.555 178.267 176.519 0.321 0.000 1.305 28 W CA -0.826 56.651 57.345 0.220 0.000 1.465 28 W CB -1.274 28.352 29.460 0.277 0.000 1.135 28 W HN 0.442 nan 8.180 nan 0.000 0.688 29 N N 0.544 119.504 118.700 0.433 0.000 2.515 29 N HA -0.112 4.606 4.740 -0.036 0.000 0.185 29 N C 1.722 177.452 175.510 0.367 0.000 1.109 29 N CA 0.572 53.862 53.050 0.399 0.000 0.903 29 N CB -0.126 38.476 38.487 0.192 0.000 0.969 29 N HN 0.328 nan 8.380 nan 0.000 0.450 30 K N 1.679 122.241 120.400 0.270 0.000 2.034 30 K HA -0.177 4.121 4.320 -0.036 0.000 0.214 30 K C 1.265 177.929 176.600 0.107 0.000 1.051 30 K CA 1.346 57.728 56.287 0.158 0.000 0.931 30 K CB 0.196 32.768 32.500 0.121 0.000 0.715 30 K HN 0.033 nan 8.250 nan 0.000 0.446 31 E N -0.199 120.025 120.200 0.040 0.000 2.152 31 E HA -0.119 4.209 4.350 -0.036 0.000 0.192 31 E C 2.003 178.540 176.600 -0.105 0.000 0.983 31 E CA 0.899 57.232 56.400 -0.111 0.000 0.818 31 E CB -0.209 29.331 29.700 -0.266 0.000 0.758 31 E HN 0.364 nan 8.360 nan 0.000 0.467 32 F N 1.167 121.151 119.950 0.058 0.000 2.113 32 F HA -0.157 4.347 4.527 -0.039 0.000 0.297 32 F C 2.851 178.674 175.800 0.040 0.000 1.103 32 F CA 1.235 59.271 58.000 0.060 0.000 1.248 32 F CB -0.641 38.406 39.000 0.078 0.000 0.999 32 F HN -0.034 nan 8.300 nan 0.000 0.475 33 S N -0.029 115.815 115.700 0.240 0.000 2.368 33 S HA -0.164 4.284 4.470 -0.036 0.000 0.225 33 S C 2.271 176.920 174.600 0.081 0.000 1.030 33 S CA 1.080 59.361 58.200 0.135 0.000 0.999 33 S CB -0.571 62.697 63.200 0.114 0.000 0.844 33 S HN 0.295 nan 8.310 nan 0.000 0.459 34 A N 1.129 123.984 122.820 0.059 0.000 1.972 34 A HA -0.044 4.254 4.320 -0.036 0.000 0.219 34 A C 1.933 179.521 177.584 0.008 0.000 1.169 34 A CA 1.468 53.517 52.037 0.020 0.000 0.635 34 A CB -0.346 18.652 19.000 -0.003 0.000 0.810 34 A HN 0.598 nan 8.150 nan 0.000 0.446 35 E N -1.364 118.841 120.200 0.008 0.000 2.474 35 E HA 0.349 4.677 4.350 -0.036 0.000 0.195 35 E C 0.674 177.289 176.600 0.026 0.000 1.039 35 E CA 0.581 56.980 56.400 -0.003 0.000 0.881 35 E CB -0.032 29.646 29.700 -0.037 0.000 0.970 35 E HN 0.817 nan 8.360 nan 0.000 0.486 36 A N 0.994 123.846 122.820 0.053 0.000 2.739 36 A HA -0.169 4.130 4.320 -0.036 0.000 0.296 36 A C 0.506 178.132 177.584 0.071 0.000 1.488 36 A CA 0.805 52.878 52.037 0.059 0.000 0.746 36 A CB -2.498 16.523 19.000 0.036 0.000 1.047 36 A HN 0.244 nan 8.150 nan 0.000 0.477 37 V N -2.805 117.178 119.914 0.115 0.000 2.914 37 V HA 0.872 4.970 4.120 -0.036 0.000 0.314 37 V C -0.210 175.994 176.094 0.184 0.000 1.084 37 V CA -1.494 60.886 62.300 0.133 0.000 0.963 37 V CB 2.177 34.085 31.823 0.141 0.000 1.025 37 V HN 0.413 nan 8.190 nan 0.000 0.432 38 N N 1.709 120.473 118.700 0.107 0.000 2.408 38 N HA 0.826 5.544 4.740 -0.036 0.000 0.280 38 N C 0.001 175.498 175.510 -0.021 0.000 1.002 38 N CA 0.387 53.454 53.050 0.027 0.000 0.907 38 N CB 1.925 40.408 38.487 -0.006 0.000 1.161 38 N HN 1.324 nan 8.380 nan 0.000 0.488 39 G N -0.514 108.181 108.800 -0.174 0.000 2.550 39 G HA2 0.505 4.443 3.960 -0.036 0.000 0.293 39 G HA3 0.505 4.443 3.960 -0.036 0.000 0.293 39 G C -1.859 172.693 174.900 -0.579 0.000 1.402 39 G CA -0.330 44.600 45.100 -0.283 0.000 0.784 39 G HN 0.376 nan 8.290 nan 0.000 0.482 40 V N -0.289 119.361 119.914 -0.439 0.000 2.971 40 V HA 0.846 4.944 4.120 -0.036 0.000 0.309 40 V C -1.858 174.308 176.094 0.120 0.000 1.130 40 V CA -0.975 61.194 62.300 -0.219 0.000 0.964 40 V CB 1.946 33.694 31.823 -0.126 0.000 1.029 40 V HN 0.938 nan 8.190 nan 0.000 0.427 41 F N 5.311 125.394 119.950 0.222 0.000 2.529 41 F HA 0.802 5.306 4.527 -0.039 0.000 0.320 41 F C -0.986 175.036 175.800 0.369 0.000 1.118 41 F CA -0.557 57.684 58.000 0.402 0.000 0.915 41 F CB 2.039 41.340 39.000 0.502 0.000 1.161 41 F HN 0.360 nan 8.300 nan 0.000 0.445 42 V N 6.898 126.704 119.914 -0.179 0.000 2.487 42 V HA 0.525 4.623 4.120 -0.036 0.000 0.298 42 V C -1.186 174.680 176.094 -0.379 0.000 1.028 42 V CA -0.719 61.520 62.300 -0.102 0.000 0.860 42 V CB 1.628 33.481 31.823 0.050 0.000 0.991 42 V HN 0.619 nan 8.190 nan 0.000 0.427 43 L N 6.008 127.152 121.223 -0.133 0.000 2.409 43 L HA 0.797 5.115 4.340 -0.036 0.000 0.272 43 L C -0.883 176.109 176.870 0.203 0.000 0.980 43 L CA 0.145 54.970 54.840 -0.024 0.000 0.826 43 L CB 1.606 43.663 42.059 -0.003 0.000 1.268 43 L HN 0.785 nan 8.230 nan 0.000 0.407 44 c N 3.979 122.721 118.600 0.236 0.000 2.396 44 c HA 0.529 5.077 4.570 -0.036 0.000 0.321 44 c C -0.218 173.994 174.090 0.203 0.000 1.233 44 c CA -1.181 55.285 56.329 0.229 0.000 1.440 44 c CB 1.212 43.851 42.510 0.215 0.000 2.110 44 c HN 0.822 nan 8.230 nan 0.000 0.473 45 K N 2.153 122.625 120.400 0.119 0.000 2.201 45 K HA 0.445 4.743 4.320 -0.036 0.000 0.278 45 K C 0.668 177.192 176.600 -0.127 0.000 1.027 45 K CA 0.210 56.410 56.287 -0.145 0.000 0.909 45 K CB 0.584 33.049 32.500 -0.058 0.000 1.062 45 K HN 0.930 nan 8.250 nan 0.000 0.465 46 S N 0.737 116.289 115.700 -0.245 0.000 1.703 46 S HA -0.266 4.182 4.470 -0.036 0.000 0.232 46 S C -0.041 174.608 174.600 0.082 0.000 0.865 46 S CA 1.699 59.830 58.200 -0.116 0.000 1.462 46 S CB -1.567 61.582 63.200 -0.084 0.000 1.879 46 S HN 0.989 nan 8.310 nan 0.000 0.532 47 S N -0.261 115.505 115.700 0.110 0.000 2.611 47 S HA 0.651 5.099 4.470 -0.036 0.000 0.268 47 S C 0.392 175.004 174.600 0.020 0.000 1.156 47 S CA 0.288 58.525 58.200 0.060 0.000 0.817 47 S CB 1.356 64.551 63.200 -0.010 0.000 1.122 47 S HN 1.016 nan 8.310 nan 0.000 0.466 48 S N 0.059 115.703 115.700 -0.093 0.000 2.607 48 S HA 0.134 4.582 4.470 -0.036 0.000 0.224 48 S C 0.827 175.410 174.600 -0.027 0.000 0.969 48 S CA -0.097 58.061 58.200 -0.069 0.000 0.927 48 S CB -0.440 62.678 63.200 -0.137 0.000 0.772 48 S HN 0.587 nan 8.310 nan 0.000 0.533 49 K N 1.443 121.831 120.400 -0.020 0.000 2.458 49 K HA 0.237 4.535 4.320 -0.036 0.000 0.194 49 K C 0.365 176.970 176.600 0.009 0.000 1.024 49 K CA 0.127 56.409 56.287 -0.009 0.000 1.108 49 K CB 0.333 32.825 32.500 -0.014 0.000 0.846 49 K HN 0.352 nan 8.250 nan 0.000 0.518 50 S N 0.834 116.549 115.700 0.024 0.000 2.204 50 S HA 0.258 4.706 4.470 -0.036 0.000 0.147 50 S C -0.889 173.754 174.600 0.072 0.000 1.711 50 S CA -0.656 57.568 58.200 0.041 0.000 1.274 50 S CB -0.319 62.904 63.200 0.039 0.000 1.257 50 S HN 0.139 nan 8.310 nan 0.000 0.404 51 c N 2.304 120.943 118.600 0.065 0.000 2.614 51 c HA 1.011 5.559 4.570 -0.036 0.000 0.320 51 c C 0.440 174.578 174.090 0.080 0.000 1.200 51 c CA -0.416 55.969 56.329 0.093 0.000 1.700 51 c CB 1.077 43.631 42.510 0.074 0.000 2.275 51 c HN 0.873 nan 8.230 nan 0.000 0.492 52 A N 1.150 124.047 122.820 0.129 0.000 2.498 52 A HA 0.936 5.234 4.320 -0.036 0.000 0.298 52 A C -0.692 177.009 177.584 0.194 0.000 1.075 52 A CA -0.325 51.741 52.037 0.047 0.000 0.714 52 A CB 1.911 20.839 19.000 -0.119 0.000 1.299 52 A HN 0.863 nan 8.150 nan 0.000 0.407 53 T N -0.446 114.168 114.554 0.100 0.000 2.853 53 T HA 0.346 4.674 4.350 -0.036 0.000 0.311 53 T C 0.583 175.412 174.700 0.215 0.000 1.307 53 T CA -0.005 62.261 62.100 0.276 0.000 1.019 53 T CB 1.062 70.027 68.868 0.162 0.000 1.264 53 T HN 0.871 nan 8.240 nan 0.000 0.497 54 N N 2.071 121.002 118.700 0.386 0.000 2.396 54 N HA -0.028 4.690 4.740 -0.036 0.000 0.180 54 N C -0.011 175.532 175.510 0.055 0.000 1.028 54 N CA 0.725 53.922 53.050 0.244 0.000 0.893 54 N CB 0.246 38.916 38.487 0.303 0.000 0.967 54 N HN 0.700 nan 8.380 nan 0.000 0.440 55 D N -0.127 120.290 120.400 0.028 0.000 2.478 55 D HA 0.172 4.791 4.640 -0.036 0.000 0.240 55 D C 0.843 177.143 176.300 -0.000 0.000 1.364 55 D CA -0.353 53.635 54.000 -0.020 0.000 0.987 55 D CB 1.366 42.116 40.800 -0.083 0.000 1.328 55 D HN -0.098 nan 8.370 nan 0.000 0.584 56 L N 2.384 123.607 121.223 0.001 0.000 2.042 56 L HA -0.181 4.137 4.340 -0.036 0.000 0.210 56 L C 2.644 179.520 176.870 0.009 0.000 1.076 56 L CA 1.797 56.641 54.840 0.007 0.000 0.749 56 L CB -0.254 41.805 42.059 -0.000 0.000 0.893 56 L HN 0.449 nan 8.230 nan 0.000 0.432 57 A N -0.138 122.682 122.820 0.000 0.000 1.877 57 A HA -0.242 4.056 4.320 -0.036 0.000 0.216 57 A C 2.427 180.018 177.584 0.011 0.000 1.186 57 A CA 1.758 53.796 52.037 0.001 0.000 0.620 57 A CB -0.551 18.446 19.000 -0.005 0.000 0.822 57 A HN 0.327 nan 8.150 nan 0.000 0.443 58 R N -0.556 119.950 120.500 0.010 0.000 2.148 58 R HA 0.010 4.328 4.340 -0.036 0.000 0.223 58 R C 2.186 178.526 176.300 0.066 0.000 1.088 58 R CA 1.018 57.142 56.100 0.040 0.000 0.985 58 R CB -0.319 29.980 30.300 -0.000 0.000 0.880 58 R HN 0.465 nan 8.270 nan 0.000 0.451 59 A N 0.231 123.081 122.820 0.049 0.000 1.978 59 A HA -0.163 4.135 4.320 -0.036 0.000 0.220 59 A C 1.963 179.601 177.584 0.089 0.000 1.170 59 A CA 1.941 54.023 52.037 0.076 0.000 0.636 59 A CB -0.344 18.697 19.000 0.069 0.000 0.810 59 A HN 0.511 nan 8.150 nan 0.000 0.448 60 S N -1.446 114.291 115.700 0.061 0.000 2.556 60 S HA 0.183 4.631 4.470 -0.036 0.000 0.216 60 S C 0.613 175.234 174.600 0.035 0.000 0.970 60 S CA -0.018 58.212 58.200 0.051 0.000 0.912 60 S CB -0.253 62.963 63.200 0.027 0.000 0.790 60 S HN 0.494 nan 8.310 nan 0.000 0.504 61 K N 2.013 122.432 120.400 0.033 0.000 2.350 61 K HA 0.104 4.402 4.320 -0.036 0.000 0.279 61 K C -0.662 175.874 176.600 -0.107 0.000 1.027 61 K CA 0.045 56.291 56.287 -0.069 0.000 0.969 61 K CB 0.395 32.835 32.500 -0.100 0.000 0.954 61 K HN 0.350 nan 8.250 nan 0.000 0.474 62 E N 3.228 123.294 120.200 -0.223 0.000 2.156 62 E HA 0.191 4.519 4.350 -0.036 0.000 0.279 62 E C -1.246 175.180 176.600 -0.290 0.000 0.965 62 E CA -0.570 55.770 56.400 -0.100 0.000 0.789 62 E CB 1.002 30.688 29.700 -0.023 0.000 1.098 62 E HN 0.410 nan 8.360 nan 0.000 0.397 63 Y N 0.809 121.247 120.300 0.230 0.000 2.562 63 Y HA 0.299 4.825 4.550 -0.040 0.000 0.343 63 Y C 0.215 176.344 175.900 0.381 0.000 1.025 63 Y CA -1.158 57.095 58.100 0.254 0.000 1.082 63 Y CB 1.130 39.689 38.460 0.165 0.000 1.264 63 Y HN 0.342 nan 8.280 nan 0.000 0.478 64 L N 4.754 126.266 121.223 0.482 0.000 2.601 64 L HA -0.036 4.282 4.340 -0.036 0.000 0.277 64 L C -1.351 175.874 176.870 0.591 0.000 1.219 64 L CA -0.777 54.310 54.840 0.413 0.000 0.915 64 L CB 0.444 42.683 42.059 0.300 0.000 1.160 64 L HN 0.526 nan 8.230 nan 0.000 0.494 65 P HA -0.108 nan 4.420 nan 0.000 0.225 65 P C 0.811 178.242 177.300 0.218 0.000 1.156 65 P CA 1.187 64.406 63.100 0.198 0.000 0.787 65 P CB 0.216 32.055 31.700 0.232 0.000 0.802 66 A N 0.226 123.262 122.820 0.361 0.000 5.695 66 A HA -0.272 4.026 4.320 -0.036 0.000 0.297 66 A C 1.781 179.565 177.584 0.334 0.000 1.947 66 A CA 1.793 54.052 52.037 0.369 0.000 0.717 66 A CB -2.357 16.861 19.000 0.363 0.000 1.252 66 A HN 0.198 nan 8.150 nan 0.000 0.378 67 S N 0.387 116.226 115.700 0.232 0.000 2.603 67 S HA 0.038 4.487 4.470 -0.036 0.000 0.229 67 S C 1.859 176.435 174.600 -0.039 0.000 0.972 67 S CA 1.705 59.948 58.200 0.071 0.000 0.935 67 S CB -0.765 62.474 63.200 0.064 0.000 0.769 67 S HN 1.572 nan 8.310 nan 0.000 0.536 68 T N -0.780 113.764 114.554 -0.016 0.000 2.929 68 T HA -0.074 4.254 4.350 -0.036 0.000 0.271 68 T C 1.380 176.009 174.700 -0.118 0.000 1.085 68 T CA 0.609 62.647 62.100 -0.104 0.000 1.125 68 T CB -0.610 68.091 68.868 -0.278 0.000 0.874 68 T HN 0.353 nan 8.240 nan 0.000 0.494 69 F N 2.249 122.045 119.950 -0.256 0.000 2.451 69 F HA 0.189 4.760 4.527 0.073 0.000 0.299 69 F C 2.084 177.558 175.800 -0.543 0.000 1.101 69 F CA 0.407 58.166 58.000 -0.401 0.000 1.436 69 F CB -0.291 38.404 39.000 -0.508 0.000 1.074 69 F HN 0.097 nan 8.300 nan 0.000 0.553 70 K N 0.155 120.186 120.400 -0.615 0.000 2.211 70 K HA -0.189 4.109 4.320 -0.036 0.000 0.204 70 K C 1.968 178.242 176.600 -0.542 0.000 1.047 70 K CA 1.642 57.416 56.287 -0.855 0.000 0.935 70 K CB -0.260 31.637 32.500 -1.006 0.000 0.728 70 K HN 0.371 nan 8.250 nan 0.000 0.452 71 I N 1.467 121.819 120.570 -0.364 0.000 2.090 71 I HA -0.213 3.935 4.170 -0.036 0.000 0.236 71 I C -0.785 175.232 176.117 -0.167 0.000 1.064 71 I CA 1.125 62.336 61.300 -0.148 0.000 1.324 71 I CB -1.347 36.692 38.000 0.066 0.000 1.044 71 I HN 0.076 nan 8.210 nan 0.000 0.399 72 P HA -0.164 nan 4.420 nan 0.000 0.217 72 P C 1.100 178.184 177.300 -0.360 0.000 1.150 72 P CA 1.710 64.645 63.100 -0.275 0.000 0.832 72 P CB -0.252 31.014 31.700 -0.724 0.000 0.787 73 N N 0.497 118.757 118.700 -0.733 0.000 2.104 73 N HA -0.140 4.579 4.740 -0.036 0.000 0.190 73 N C 1.832 177.309 175.510 -0.055 0.000 1.024 73 N CA 1.756 54.574 53.050 -0.386 0.000 0.853 73 N CB -0.911 37.330 38.487 -0.410 0.000 1.008 73 N HN 0.011 nan 8.380 nan 0.000 0.424 74 A N 0.544 123.384 122.820 0.034 0.000 1.902 74 A HA -0.057 4.241 4.320 -0.036 0.000 0.217 74 A C 2.391 179.995 177.584 0.034 0.000 1.181 74 A CA 1.107 53.220 52.037 0.128 0.000 0.623 74 A CB -0.692 18.403 19.000 0.160 0.000 0.818 74 A HN 0.353 nan 8.150 nan 0.000 0.443 75 I N -0.351 120.225 120.570 0.011 0.000 2.226 75 I HA -0.252 3.896 4.170 -0.036 0.000 0.245 75 I C 2.249 178.349 176.117 -0.028 0.000 1.100 75 I CA 1.302 62.617 61.300 0.025 0.000 1.374 75 I CB -0.334 37.701 38.000 0.058 0.000 1.057 75 I HN 0.290 nan 8.210 nan 0.000 0.413 76 I N 0.697 121.211 120.570 -0.094 0.000 2.252 76 I HA -0.188 3.961 4.170 -0.036 0.000 0.245 76 I C 2.694 178.667 176.117 -0.239 0.000 1.102 76 I CA 1.509 62.591 61.300 -0.363 0.000 1.385 76 I CB -0.897 36.877 38.000 -0.376 0.000 1.064 76 I HN 0.259 nan 8.210 nan 0.000 0.414 77 G N 1.141 109.880 108.800 -0.103 0.000 2.440 77 G HA2 -0.205 3.733 3.960 -0.036 0.000 0.218 77 G HA3 -0.205 3.733 3.960 -0.036 0.000 0.218 77 G C 1.716 176.595 174.900 -0.035 0.000 1.154 77 G CA 0.627 45.697 45.100 -0.049 0.000 0.767 77 G HN 0.264 nan 8.290 nan 0.000 0.552 78 L N -0.089 121.117 121.223 -0.027 0.000 2.056 78 L HA 0.009 4.327 4.340 -0.036 0.000 0.207 78 L C 2.937 179.793 176.870 -0.023 0.000 1.078 78 L CA 0.838 55.669 54.840 -0.014 0.000 0.749 78 L CB -0.251 41.808 42.059 -0.001 0.000 0.901 78 L HN 0.091 nan 8.230 nan 0.000 0.433 79 E N -0.074 120.093 120.200 -0.055 0.000 2.077 79 E HA -0.185 4.143 4.350 -0.036 0.000 0.193 79 E C 2.199 178.800 176.600 0.001 0.000 0.989 79 E CA 1.949 58.334 56.400 -0.026 0.000 0.800 79 E CB -0.301 29.345 29.700 -0.090 0.000 0.746 79 E HN 0.551 nan 8.360 nan 0.000 0.452 80 T N -3.273 111.254 114.554 -0.046 0.000 3.113 80 T HA 0.209 4.537 4.350 -0.036 0.000 0.256 80 T C 1.521 176.231 174.700 0.017 0.000 1.131 80 T CA 0.899 63.007 62.100 0.013 0.000 1.074 80 T CB 0.266 69.136 68.868 0.004 0.000 0.944 80 T HN 0.250 nan 8.240 nan 0.000 0.516 81 G N 0.394 109.197 108.800 0.004 0.000 2.176 81 G HA2 -0.327 3.612 3.960 -0.036 0.000 0.253 81 G HA3 -0.327 3.612 3.960 -0.036 0.000 0.253 81 G C 0.947 175.850 174.900 0.004 0.000 0.979 81 G CA 0.240 45.344 45.100 0.006 0.000 0.641 81 G HN 0.498 nan 8.290 nan 0.000 0.530 82 V N 0.713 120.631 119.914 0.007 0.000 2.332 82 V HA -0.006 4.092 4.120 -0.036 0.000 0.248 82 V C 1.738 177.845 176.094 0.021 0.000 1.055 82 V CA 2.030 64.340 62.300 0.017 0.000 1.038 82 V CB -0.219 31.616 31.823 0.020 0.000 0.651 82 V HN 0.522 nan 8.190 nan 0.000 0.450 83 I N 0.310 120.892 120.570 0.021 0.000 2.315 83 I HA 0.154 4.303 4.170 -0.036 0.000 0.291 83 I C 1.219 177.324 176.117 -0.020 0.000 1.006 83 I CA 0.028 61.342 61.300 0.023 0.000 1.265 83 I CB 1.284 39.331 38.000 0.078 0.000 1.387 83 I HN 0.042 nan 8.210 nan 0.000 0.475 84 K N 5.122 125.487 120.400 -0.058 0.000 2.001 84 K HA -0.118 4.180 4.320 -0.036 0.000 0.208 84 K C 0.306 176.880 176.600 -0.043 0.000 1.048 84 K CA 1.513 57.771 56.287 -0.049 0.000 0.932 84 K CB 0.237 32.699 32.500 -0.063 0.000 0.715 84 K HN 0.889 nan 8.250 nan 0.000 0.437 85 N N -2.783 115.882 118.700 -0.060 0.000 3.378 85 N HA -0.071 4.647 4.740 -0.036 0.000 0.294 85 N C -0.021 175.428 175.510 -0.100 0.000 1.544 85 N CA -0.610 52.400 53.050 -0.066 0.000 0.872 85 N CB 0.369 38.821 38.487 -0.059 0.000 1.670 85 N HN -0.047 nan 8.380 nan 0.000 0.551 86 E N -1.380 118.713 120.200 -0.179 0.000 2.147 86 E HA -0.276 4.053 4.350 -0.036 0.000 0.199 86 E C 0.026 176.452 176.600 -0.291 0.000 1.005 86 E CA 1.570 57.791 56.400 -0.299 0.000 0.810 86 E CB -0.148 29.235 29.700 -0.529 0.000 0.736 86 E HN 0.506 nan 8.360 nan 0.000 0.460 87 H N -0.412 118.645 119.070 -0.023 0.000 2.542 87 H HA 0.136 4.673 4.556 -0.032 0.000 0.283 87 H C -0.051 175.227 175.328 -0.084 0.000 1.059 87 H CA -0.119 55.909 56.048 -0.033 0.000 1.162 87 H CB -0.037 29.711 29.762 -0.024 0.000 1.539 87 H HN 0.252 nan 8.280 nan 0.000 0.543 88 Q N 1.435 121.194 119.800 -0.069 0.000 2.286 88 Q HA 0.132 4.450 4.340 -0.036 0.000 0.290 88 Q C -0.673 175.125 176.000 -0.337 0.000 1.049 88 Q CA 0.069 55.718 55.803 -0.256 0.000 0.923 88 Q CB 0.627 29.099 28.738 -0.445 0.000 1.183 88 Q HN 0.001 nan 8.270 nan 0.000 0.383 89 V N 5.904 125.635 119.914 -0.305 0.000 2.435 89 V HA 0.320 4.419 4.120 -0.036 0.000 0.290 89 V C -0.675 175.233 176.094 -0.311 0.000 1.030 89 V CA -0.478 61.702 62.300 -0.201 0.000 0.881 89 V CB 0.906 32.696 31.823 -0.054 0.000 0.983 89 V HN 0.659 nan 8.190 nan 0.000 0.445 90 F N 4.880 124.846 119.950 0.027 0.000 2.350 90 F HA 0.434 4.941 4.527 -0.035 0.000 0.365 90 F C 0.860 176.698 175.800 0.064 0.000 1.122 90 F CA -0.672 57.342 58.000 0.024 0.000 1.139 90 F CB 0.809 39.809 39.000 0.000 0.000 1.220 90 F HN 0.282 nan 8.300 nan 0.000 0.499 91 K N 2.393 122.903 120.400 0.183 0.000 2.218 91 K HA 0.049 4.347 4.320 -0.036 0.000 0.276 91 K C -0.587 176.157 176.600 0.240 0.000 1.022 91 K CA -0.576 55.815 56.287 0.172 0.000 0.946 91 K CB 1.170 33.722 32.500 0.087 0.000 1.000 91 K HN 0.632 nan 8.250 nan 0.000 0.468 92 W N 4.983 126.322 121.300 0.064 0.000 2.266 92 W HA 0.008 4.645 4.660 -0.038 0.000 0.317 92 W C 0.445 176.989 176.519 0.041 0.000 1.310 92 W CA -0.287 57.091 57.345 0.054 0.000 1.207 92 W CB 0.385 29.873 29.460 0.047 0.000 1.199 92 W HN 0.771 nan 8.180 nan 0.000 0.544 93 D N 3.547 123.675 120.400 -0.452 0.000 2.256 93 D HA 0.582 5.200 4.640 -0.036 0.000 0.279 93 D C 0.452 176.031 176.300 -1.201 0.000 1.209 93 D CA 0.714 54.379 54.000 -0.559 0.000 0.946 93 D CB -0.629 40.025 40.800 -0.242 0.000 0.914 93 D HN 0.446 nan 8.370 nan 0.000 0.278 101 Q N -1.060 118.676 119.800 -0.106 0.000 2.472 101 Q HA 0.239 4.557 4.340 -0.036 0.000 0.208 101 Q C 2.110 178.035 176.000 -0.126 0.000 0.958 101 Q CA 1.871 57.614 55.803 -0.100 0.000 0.932 101 Q CB -1.394 27.317 28.738 -0.044 0.000 1.007 101 Q HN 1.520 nan 8.270 nan 0.000 0.508 102 W N -0.384 120.824 121.300 -0.153 0.000 3.353 102 W HA 0.560 5.198 4.660 -0.036 0.000 0.304 102 W C 1.242 177.522 176.519 -0.399 0.000 1.273 102 W CA 0.791 58.050 57.345 -0.143 0.000 1.773 102 W CB -0.198 29.240 29.460 -0.037 0.000 1.095 102 W HN 0.700 nan 8.180 nan 0.000 0.676 103 E N 0.527 120.301 120.200 -0.710 0.000 3.167 103 E HA 0.555 4.883 4.350 -0.036 0.000 0.210 103 E C 0.258 176.217 176.600 -1.067 0.000 1.004 103 E CA 0.401 55.757 56.400 -1.740 0.000 1.256 103 E CB -0.398 28.315 29.700 -1.646 0.000 1.193 103 E HN 0.933 nan 8.360 nan 0.000 0.448 104 R N 0.365 120.616 120.500 -0.416 0.000 2.774 104 R HA 0.660 4.978 4.340 -0.036 0.000 0.272 104 R C -1.149 175.213 176.300 0.103 0.000 1.000 104 R CA -0.582 55.470 56.100 -0.080 0.000 0.906 104 R CB 0.375 30.628 30.300 -0.079 0.000 1.227 104 R HN 0.196 nan 8.270 nan 0.000 0.468 105 D N 0.803 121.296 120.400 0.155 0.000 2.372 105 D HA 0.575 5.193 4.640 -0.036 0.000 0.243 105 D C -0.185 176.199 176.300 0.141 0.000 1.121 105 D CA 0.239 54.343 54.000 0.173 0.000 0.898 105 D CB 1.041 41.926 40.800 0.141 0.000 1.202 105 D HN 0.430 nan 8.370 nan 0.000 0.428 106 L N 0.544 121.880 121.223 0.189 0.000 2.434 106 L HA 0.370 4.688 4.340 -0.036 0.000 0.260 106 L C 0.656 177.686 176.870 0.266 0.000 0.983 106 L CA -0.954 54.001 54.840 0.192 0.000 0.820 106 L CB 2.212 44.377 42.059 0.177 0.000 1.361 106 L HN 0.373 nan 8.230 nan 0.000 0.410 107 T N -1.679 113.002 114.554 0.212 0.000 2.732 107 T HA 0.214 4.543 4.350 -0.036 0.000 0.287 107 T C 0.874 175.782 174.700 0.347 0.000 0.993 107 T CA -0.491 61.747 62.100 0.230 0.000 0.966 107 T CB 0.861 69.824 68.868 0.158 0.000 1.047 107 T HN 0.487 nan 8.240 nan 0.000 0.527 108 L N 0.297 121.730 121.223 0.350 0.000 2.017 108 L HA 0.055 4.373 4.340 -0.036 0.000 0.208 108 L C 2.905 179.908 176.870 0.222 0.000 1.073 108 L CA 1.844 56.907 54.840 0.373 0.000 0.745 108 L CB -1.001 41.228 42.059 0.284 0.000 0.894 108 L HN 0.840 nan 8.230 nan 0.000 0.432 109 R N -0.629 119.969 120.500 0.164 0.000 2.083 109 R HA -0.146 4.173 4.340 -0.036 0.000 0.237 109 R C 2.199 178.566 176.300 0.110 0.000 1.137 109 R CA 1.595 57.764 56.100 0.116 0.000 0.951 109 R CB -0.960 29.393 30.300 0.088 0.000 0.851 109 R HN 0.541 nan 8.270 nan 0.000 0.434 110 G N 0.053 108.926 108.800 0.121 0.000 2.476 110 G HA2 -0.326 3.612 3.960 -0.036 0.000 0.218 110 G HA3 -0.326 3.612 3.960 -0.036 0.000 0.218 110 G C 1.539 176.503 174.900 0.107 0.000 1.164 110 G CA 0.976 46.138 45.100 0.104 0.000 0.768 110 G HN 0.520 nan 8.290 nan 0.000 0.560 111 A N 0.332 123.233 122.820 0.134 0.000 1.972 111 A HA 0.106 4.404 4.320 -0.036 0.000 0.219 111 A C 2.403 180.115 177.584 0.213 0.000 1.169 111 A CA 1.214 53.329 52.037 0.131 0.000 0.635 111 A CB -0.279 18.700 19.000 -0.035 0.000 0.810 111 A HN 0.411 nan 8.150 nan 0.000 0.446 112 I N -0.789 119.890 120.570 0.181 0.000 2.286 112 I HA -0.244 3.904 4.170 -0.036 0.000 0.245 112 I C 2.578 178.698 176.117 0.006 0.000 1.104 112 I CA 1.231 62.556 61.300 0.041 0.000 1.397 112 I CB -0.258 37.764 38.000 0.036 0.000 1.072 112 I HN 0.394 nan 8.210 nan 0.000 0.417 113 Q N -0.135 119.690 119.800 0.041 0.000 2.389 113 Q HA 0.099 4.418 4.340 -0.036 0.000 0.204 113 Q C 0.274 176.296 176.000 0.036 0.000 0.944 113 Q CA 0.522 56.346 55.803 0.035 0.000 0.908 113 Q CB 0.714 29.474 28.738 0.038 0.000 1.002 113 Q HN 0.283 nan 8.270 nan 0.000 0.493 114 V N 0.382 120.321 119.914 0.042 0.000 2.881 114 V HA 0.159 4.257 4.120 -0.036 0.000 0.316 114 V C 0.029 176.150 176.094 0.045 0.000 1.070 114 V CA -0.791 61.532 62.300 0.038 0.000 0.976 114 V CB 1.928 33.771 31.823 0.034 0.000 1.038 114 V HN 0.028 nan 8.190 nan 0.000 0.446 115 S N 2.230 117.956 115.700 0.042 0.000 2.515 115 S HA 0.427 4.876 4.470 -0.036 0.000 0.285 115 S C 0.180 174.812 174.600 0.054 0.000 1.265 115 S CA 0.305 58.537 58.200 0.052 0.000 1.079 115 S CB -0.072 63.156 63.200 0.047 0.000 0.877 115 S HN 1.325 nan 8.310 nan 0.000 0.493 116 A N 5.199 128.070 122.820 0.085 0.000 3.464 116 A HA 0.424 4.722 4.320 -0.036 0.000 0.243 116 A C 0.727 178.396 177.584 0.143 0.000 1.100 116 A CA -0.494 51.600 52.037 0.094 0.000 0.957 116 A CB -0.123 18.935 19.000 0.097 0.000 1.340 116 A HN 0.682 nan 8.150 nan 0.000 0.645 117 V N 0.991 120.982 119.914 0.128 0.000 2.287 117 V HA -0.132 3.966 4.120 -0.036 0.000 0.248 117 V C -0.249 175.947 176.094 0.170 0.000 1.053 117 V CA 2.818 65.216 62.300 0.163 0.000 1.027 117 V CB -0.955 30.937 31.823 0.115 0.000 0.646 117 V HN 0.558 nan 8.190 nan 0.000 0.447 118 P HA -0.079 nan 4.420 nan 0.000 0.218 118 P C 1.857 179.201 177.300 0.072 0.000 1.149 118 P CA 1.054 64.221 63.100 0.111 0.000 0.817 118 P CB -0.077 31.695 31.700 0.121 0.000 0.785 119 V N -1.212 118.708 119.914 0.011 0.000 2.261 119 V HA -0.228 3.870 4.120 -0.036 0.000 0.246 119 V C 2.137 178.030 176.094 -0.335 0.000 1.047 119 V CA 1.837 64.005 62.300 -0.220 0.000 1.015 119 V CB -1.366 30.189 31.823 -0.447 0.000 0.642 119 V HN -0.014 nan 8.190 nan 0.000 0.446 120 F N 0.025 119.921 119.950 -0.089 0.000 2.325 120 F HA -0.110 4.410 4.527 -0.012 0.000 0.299 120 F C 2.578 178.434 175.800 0.093 0.000 1.090 120 F CA 1.243 59.204 58.000 -0.064 0.000 1.392 120 F CB -0.383 38.540 39.000 -0.129 0.000 1.053 120 F HN 0.150 nan 8.300 nan 0.000 0.521 121 Q N -0.402 119.578 119.800 0.300 0.000 2.084 121 Q HA -0.271 4.047 4.340 -0.036 0.000 0.202 121 Q C 2.166 178.279 176.000 0.189 0.000 0.978 121 Q CA 1.632 57.620 55.803 0.308 0.000 0.844 121 Q CB -0.285 28.574 28.738 0.201 0.000 0.898 121 Q HN 0.287 nan 8.270 nan 0.000 0.426 122 Q N 0.917 120.775 119.800 0.097 0.000 2.079 122 Q HA -0.104 4.214 4.340 -0.036 0.000 0.200 122 Q C 1.741 177.772 176.000 0.051 0.000 0.974 122 Q CA 1.330 57.174 55.803 0.067 0.000 0.840 122 Q CB -0.154 28.613 28.738 0.049 0.000 0.898 122 Q HN 0.391 nan 8.270 nan 0.000 0.430 123 I N 0.075 120.633 120.570 -0.019 0.000 2.163 123 I HA -0.312 3.836 4.170 -0.036 0.000 0.243 123 I C 2.194 178.352 176.117 0.069 0.000 1.085 123 I CA 1.201 62.483 61.300 -0.029 0.000 1.347 123 I CB -0.509 37.369 38.000 -0.203 0.000 1.044 123 I HN 0.287 nan 8.210 nan 0.000 0.408 124 A N 0.689 123.597 122.820 0.147 0.000 1.902 124 A HA -0.210 4.088 4.320 -0.036 0.000 0.217 124 A C 2.387 180.108 177.584 0.228 0.000 1.181 124 A CA 1.507 53.696 52.037 0.253 0.000 0.623 124 A CB -0.587 18.672 19.000 0.432 0.000 0.818 124 A HN 0.321 nan 8.150 nan 0.000 0.443 125 R N -0.307 120.306 120.500 0.188 0.000 2.091 125 R HA -0.151 4.167 4.340 -0.036 0.000 0.238 125 R C 2.083 178.448 176.300 0.109 0.000 1.136 125 R CA 1.675 57.860 56.100 0.142 0.000 0.959 125 R CB -0.363 30.005 30.300 0.113 0.000 0.856 125 R HN 0.688 nan 8.270 nan 0.000 0.437 126 E N 0.169 120.423 120.200 0.091 0.000 2.107 126 E HA -0.113 4.216 4.350 -0.036 0.000 0.191 126 E C 2.098 178.741 176.600 0.072 0.000 0.982 126 E CA 0.989 57.431 56.400 0.070 0.000 0.809 126 E CB 0.053 29.786 29.700 0.055 0.000 0.756 126 E HN 0.091 nan 8.360 nan 0.000 0.459 127 V N 0.620 120.584 119.914 0.084 0.000 2.295 127 V HA -0.137 3.961 4.120 -0.036 0.000 0.246 127 V C 1.187 177.341 176.094 0.100 0.000 1.049 127 V CA 1.453 63.805 62.300 0.086 0.000 1.024 127 V CB -1.108 30.771 31.823 0.095 0.000 0.648 127 V HN 0.537 nan 8.190 nan 0.000 0.447 128 G N -0.675 108.196 108.800 0.119 0.000 2.733 128 G HA2 -0.233 3.705 3.960 -0.036 0.000 0.686 128 G HA3 -0.233 3.705 3.960 -0.036 0.000 0.686 128 G C 0.293 175.253 174.900 0.100 0.000 1.373 128 G CA 0.227 45.390 45.100 0.104 0.000 0.838 128 G HN 0.355 nan 8.290 nan 0.000 0.588 129 E N -0.412 119.832 120.200 0.074 0.000 2.058 129 E HA -0.116 4.212 4.350 -0.036 0.000 0.194 129 E C 2.675 179.284 176.600 0.015 0.000 0.997 129 E CA 1.925 58.343 56.400 0.031 0.000 0.801 129 E CB -0.102 29.603 29.700 0.008 0.000 0.746 129 E HN 0.506 nan 8.360 nan 0.000 0.450 130 V N 1.055 120.982 119.914 0.022 0.000 2.287 130 V HA -0.286 3.812 4.120 -0.036 0.000 0.248 130 V C 2.463 178.568 176.094 0.019 0.000 1.053 130 V CA 2.193 64.498 62.300 0.009 0.000 1.027 130 V CB -0.474 31.355 31.823 0.009 0.000 0.646 130 V HN 0.284 nan 8.190 nan 0.000 0.447 131 R N -1.084 119.453 120.500 0.061 0.000 2.075 131 R HA -0.143 4.176 4.340 -0.036 0.000 0.232 131 R C 2.252 178.659 176.300 0.179 0.000 1.126 131 R CA 1.722 57.895 56.100 0.123 0.000 0.963 131 R CB -0.438 29.968 30.300 0.177 0.000 0.858 131 R HN 0.400 nan 8.270 nan 0.000 0.435 132 M N 1.133 120.814 119.600 0.135 0.000 2.080 132 M HA -0.226 4.232 4.480 -0.036 0.000 0.260 132 M C 2.219 178.549 176.300 0.049 0.000 1.068 132 M CA 1.801 57.179 55.300 0.130 0.000 1.109 132 M CB -0.220 32.460 32.600 0.133 0.000 1.342 132 M HN -0.074 nan 8.290 nan 0.000 0.405 133 Q N 0.249 120.039 119.800 -0.016 0.000 2.061 133 Q HA -0.234 4.085 4.340 -0.036 0.000 0.204 133 Q C 2.059 178.022 176.000 -0.061 0.000 0.984 133 Q CA 2.445 58.216 55.803 -0.053 0.000 0.846 133 Q CB -0.375 28.326 28.738 -0.061 0.000 0.902 133 Q HN 0.625 nan 8.270 nan 0.000 0.421 134 K N -1.205 119.145 120.400 -0.083 0.000 2.032 134 K HA -0.217 4.081 4.320 -0.036 0.000 0.209 134 K C 1.883 178.299 176.600 -0.308 0.000 1.048 134 K CA 1.662 57.834 56.287 -0.192 0.000 0.927 134 K CB -0.354 31.996 32.500 -0.250 0.000 0.712 134 K HN 0.313 nan 8.250 nan 0.000 0.441 135 Y N 1.108 121.256 120.300 -0.253 0.000 2.242 135 Y HA -0.129 4.407 4.550 -0.024 0.000 0.291 135 Y C 2.086 177.605 175.900 -0.634 0.000 1.137 135 Y CA 1.094 58.861 58.100 -0.555 0.000 1.181 135 Y CB 0.000 38.079 38.460 -0.635 0.000 0.989 135 Y HN 0.025 nan 8.280 nan 0.000 0.527 136 L N -0.002 121.135 121.223 -0.143 0.000 2.141 136 L HA -0.216 4.102 4.340 -0.036 0.000 0.209 136 L C 2.437 179.349 176.870 0.069 0.000 1.094 136 L CA 1.393 56.244 54.840 0.019 0.000 0.763 136 L CB -0.471 41.656 42.059 0.113 0.000 0.908 136 L HN 0.198 nan 8.230 nan 0.000 0.437 137 K N 1.012 121.405 120.400 -0.012 0.000 2.025 137 K HA -0.187 4.111 4.320 -0.036 0.000 0.207 137 K C 2.105 178.725 176.600 0.033 0.000 1.049 137 K CA 1.318 57.611 56.287 0.010 0.000 0.933 137 K CB 0.094 32.573 32.500 -0.035 0.000 0.714 137 K HN 0.151 nan 8.250 nan 0.000 0.438 138 K N -0.210 120.163 120.400 -0.045 0.000 2.103 138 K HA -0.135 4.163 4.320 -0.036 0.000 0.207 138 K C 1.807 178.595 176.600 0.314 0.000 1.048 138 K CA 1.713 58.028 56.287 0.047 0.000 0.930 138 K CB -0.146 32.317 32.500 -0.062 0.000 0.716 138 K HN 0.246 nan 8.250 nan 0.000 0.444 139 F N 0.592 120.653 119.950 0.186 0.000 2.797 139 F HA 0.051 4.564 4.527 -0.023 0.000 0.302 139 F C 0.429 176.386 175.800 0.260 0.000 1.130 139 F CA -0.527 57.642 58.000 0.283 0.000 1.387 139 F CB 0.220 39.442 39.000 0.370 0.000 1.107 139 F HN -0.154 nan 8.300 nan 0.000 0.577 140 S N 0.204 116.108 115.700 0.340 0.000 3.628 140 S HA -0.303 4.145 4.470 -0.036 0.000 0.373 140 S C -0.355 174.374 174.600 0.214 0.000 0.968 140 S CA 0.106 58.436 58.200 0.217 0.000 1.215 140 S CB -2.161 61.133 63.200 0.157 0.000 0.912 140 S HN 0.472 nan 8.310 nan 0.000 0.495 141 Y N 2.194 122.574 120.300 0.134 0.000 2.650 141 Y HA 0.446 4.971 4.550 -0.041 0.000 0.343 141 Y C 1.192 177.132 175.900 0.068 0.000 1.078 141 Y CA 1.061 59.201 58.100 0.068 0.000 1.356 141 Y CB -0.247 38.261 38.460 0.079 0.000 1.204 141 Y HN 0.675 nan 8.280 nan 0.000 0.508 142 G N 4.430 113.146 108.800 -0.138 0.000 2.566 142 G HA2 -0.464 3.474 3.960 -0.036 0.000 0.280 142 G HA3 -0.464 3.474 3.960 -0.036 0.000 0.280 142 G C 0.778 175.700 174.900 0.037 0.000 1.225 142 G CA 0.512 45.573 45.100 -0.065 0.000 0.966 142 G HN 0.860 nan 8.290 nan 0.000 0.560 143 N N 1.081 119.816 118.700 0.057 0.000 2.521 143 N HA 0.015 4.733 4.740 -0.036 0.000 0.188 143 N C 1.217 176.762 175.510 0.059 0.000 1.146 143 N CA 1.474 54.553 53.050 0.049 0.000 0.893 143 N CB -0.194 38.315 38.487 0.037 0.000 0.975 143 N HN 1.052 nan 8.380 nan 0.000 0.451 144 Q N -1.581 118.281 119.800 0.102 0.000 2.480 144 Q HA -0.224 4.094 4.340 -0.036 0.000 0.265 144 Q C -0.899 175.105 176.000 0.006 0.000 1.072 144 Q CA 0.726 56.579 55.803 0.084 0.000 1.018 144 Q CB -2.050 26.727 28.738 0.065 0.000 1.433 144 Q HN 0.452 nan 8.270 nan 0.000 0.513 145 N N 1.369 120.073 118.700 0.008 0.000 2.462 145 N HA 0.253 4.971 4.740 -0.036 0.000 0.242 145 N C 0.240 175.683 175.510 -0.112 0.000 1.010 145 N CA -0.272 52.754 53.050 -0.039 0.000 0.939 145 N CB 0.555 39.040 38.487 -0.003 0.000 1.127 145 N HN 0.456 nan 8.380 nan 0.000 0.509 146 I N 0.173 120.586 120.570 -0.261 0.000 3.889 146 I HA 0.324 4.473 4.170 -0.036 0.000 0.332 146 I C -0.077 175.859 176.117 -0.303 0.000 1.493 146 I CA -0.572 60.369 61.300 -0.598 0.000 1.158 146 I CB -0.001 37.285 38.000 -1.190 0.000 1.117 146 I HN 0.046 nan 8.210 nan 0.000 0.411 147 S N 1.474 117.104 115.700 -0.117 0.000 2.580 147 S HA 0.564 5.012 4.470 -0.036 0.000 0.266 147 S C 1.193 175.805 174.600 0.020 0.000 1.354 147 S CA 0.468 58.644 58.200 -0.039 0.000 1.008 147 S CB 1.199 64.386 63.200 -0.023 0.000 0.898 147 S HN 0.794 nan 8.310 nan 0.000 0.555 148 G N -0.244 108.569 108.800 0.021 0.000 3.131 148 G HA2 0.304 4.243 3.960 -0.036 0.000 0.198 148 G HA3 0.304 4.243 3.960 -0.036 0.000 0.198 148 G C 0.211 175.122 174.900 0.017 0.000 1.435 148 G CA -0.060 45.052 45.100 0.020 0.000 1.016 148 G HN 1.773 nan 8.290 nan 0.000 0.499 149 G N -1.054 107.780 108.800 0.057 0.000 2.238 149 G HA2 0.499 4.437 3.960 -0.036 0.000 0.276 149 G HA3 0.499 4.437 3.960 -0.036 0.000 0.276 149 G C 0.195 175.185 174.900 0.151 0.000 1.744 149 G CA 0.200 45.333 45.100 0.054 0.000 0.912 149 G HN 1.179 nan 8.290 nan 0.000 0.744 150 I N 0.909 121.590 120.570 0.185 0.000 2.567 150 I HA -0.020 4.128 4.170 -0.036 0.000 0.257 150 I C 1.905 178.247 176.117 0.374 0.000 1.184 150 I CA 2.155 63.667 61.300 0.354 0.000 1.451 150 I CB 0.135 38.280 38.000 0.241 0.000 1.089 150 I HN 0.576 nan 8.210 nan 0.000 0.441 151 D N -0.316 120.155 120.400 0.120 0.000 2.368 151 D HA -0.013 4.605 4.640 -0.036 0.000 0.218 151 D C 1.006 176.983 176.300 -0.538 0.000 1.112 151 D CA 0.148 54.156 54.000 0.013 0.000 0.834 151 D CB -0.334 40.511 40.800 0.075 0.000 0.953 151 D HN 0.583 nan 8.370 nan 0.000 0.505 152 K N -0.301 119.668 120.400 -0.719 0.000 2.614 152 K HA 0.108 4.406 4.320 -0.036 0.000 0.190 152 K C 0.764 176.817 176.600 -0.912 0.000 1.255 152 K CA -0.468 55.197 56.287 -1.036 0.000 1.099 152 K CB -1.089 31.105 32.500 -0.509 0.000 1.023 152 K HN 0.077 nan 8.250 nan 0.000 0.576 153 F N 0.871 120.483 119.950 -0.564 0.000 2.269 153 F HA 0.041 4.543 4.527 -0.042 0.000 0.301 153 F C 1.651 177.315 175.800 -0.226 0.000 1.082 153 F CA 0.297 58.136 58.000 -0.268 0.000 1.360 153 F CB -0.637 38.300 39.000 -0.104 0.000 1.041 153 F HN 0.185 nan 8.300 nan 0.000 0.512 154 W N 0.908 121.825 121.300 -0.637 0.000 2.905 154 W HA 0.335 5.012 4.660 0.028 0.000 0.251 154 W C 0.703 177.137 176.519 -0.142 0.000 1.305 154 W CA 0.239 57.333 57.345 -0.418 0.000 1.465 154 W CB -0.747 28.256 29.460 -0.761 0.000 1.122 154 W HN 0.061 nan 8.180 nan 0.000 0.659 155 L N 0.016 120.942 121.223 -0.494 0.000 2.515 155 L HA 0.313 4.632 4.340 -0.036 0.000 0.202 155 L C 1.939 178.707 176.870 -0.171 0.000 1.056 155 L CA 0.557 55.229 54.840 -0.281 0.000 0.847 155 L CB -0.349 41.438 42.059 -0.453 0.000 1.131 155 L HN -0.139 nan 8.230 nan 0.000 0.484 156 E N 0.203 120.267 120.200 -0.227 0.000 2.601 156 E HA 0.234 4.562 4.350 -0.036 0.000 0.219 156 E C 0.837 177.391 176.600 -0.076 0.000 0.964 156 E CA 0.123 56.446 56.400 -0.128 0.000 1.050 156 E CB 1.119 30.732 29.700 -0.146 0.000 1.068 156 E HN 0.382 nan 8.360 nan 0.000 0.496 157 G N 0.811 109.575 108.800 -0.060 0.000 2.773 157 G HA2 0.056 3.995 3.960 -0.036 0.000 0.186 157 G HA3 0.056 3.995 3.960 -0.036 0.000 0.186 157 G C 0.490 175.417 174.900 0.045 0.000 1.411 157 G CA -0.200 44.905 45.100 0.008 0.000 1.054 157 G HN -0.044 nan 8.290 nan 0.000 0.579 158 Q N -1.002 118.838 119.800 0.066 0.000 2.282 158 Q HA 0.225 4.543 4.340 -0.036 0.000 0.206 158 Q C 0.090 176.140 176.000 0.083 0.000 0.878 158 Q CA -0.531 55.305 55.803 0.056 0.000 0.944 158 Q CB 0.616 29.370 28.738 0.028 0.000 1.100 158 Q HN 0.247 nan 8.270 nan 0.000 0.509 159 L N 1.838 123.145 121.223 0.140 0.000 2.426 159 L HA 0.146 4.464 4.340 -0.036 0.000 0.271 159 L C -0.584 176.394 176.870 0.181 0.000 1.169 159 L CA 0.659 55.605 54.840 0.177 0.000 0.836 159 L CB 0.378 42.607 42.059 0.284 0.000 1.112 159 L HN -0.060 nan 8.230 nan 0.000 0.465 160 R N 5.973 126.572 120.500 0.164 0.000 2.651 160 R HA 0.618 4.937 4.340 -0.036 0.000 0.278 160 R C -1.464 174.915 176.300 0.131 0.000 1.010 160 R CA -0.683 55.512 56.100 0.159 0.000 0.896 160 R CB 1.889 32.236 30.300 0.079 0.000 1.211 160 R HN 0.793 nan 8.270 nan 0.000 0.456 161 I N 0.509 121.184 120.570 0.175 0.000 2.775 161 I HA 0.288 4.437 4.170 -0.036 0.000 0.295 161 I C -0.320 175.965 176.117 0.281 0.000 1.287 161 I CA -0.356 60.984 61.300 0.067 0.000 1.029 161 I CB 2.380 40.241 38.000 -0.231 0.000 1.282 161 I HN 0.814 nan 8.210 nan 0.000 0.426 162 S N 5.080 120.897 115.700 0.195 0.000 2.672 162 S HA 0.597 5.045 4.470 -0.036 0.000 0.276 162 S C 1.054 175.885 174.600 0.386 0.000 1.207 162 S CA 0.077 58.455 58.200 0.297 0.000 1.002 162 S CB 1.796 65.085 63.200 0.148 0.000 0.998 162 S HN 0.832 nan 8.310 nan 0.000 0.542 163 A N 1.192 124.261 122.820 0.415 0.000 1.933 163 A HA 0.015 4.313 4.320 -0.036 0.000 0.218 163 A C 2.104 179.817 177.584 0.216 0.000 1.175 163 A CA 1.665 53.941 52.037 0.398 0.000 0.628 163 A CB -1.310 17.867 19.000 0.296 0.000 0.814 163 A HN 0.808 nan 8.150 nan 0.000 0.444 164 V N 0.960 120.962 119.914 0.147 0.000 2.358 164 V HA -0.224 3.875 4.120 -0.036 0.000 0.246 164 V C 2.499 178.628 176.094 0.057 0.000 1.047 164 V CA 2.143 64.494 62.300 0.085 0.000 1.035 164 V CB -0.904 30.956 31.823 0.062 0.000 0.658 164 V HN 0.696 nan 8.190 nan 0.000 0.452 165 N N -0.202 118.528 118.700 0.051 0.000 2.188 165 N HA -0.154 4.564 4.740 -0.036 0.000 0.184 165 N C 1.923 177.432 175.510 -0.002 0.000 1.018 165 N CA 1.253 54.303 53.050 -0.000 0.000 0.858 165 N CB -0.112 38.346 38.487 -0.049 0.000 0.989 165 N HN 0.479 nan 8.380 nan 0.000 0.426 166 Q N 0.124 119.931 119.800 0.011 0.000 2.050 166 Q HA -0.079 4.239 4.340 -0.036 0.000 0.202 166 Q C 2.112 178.167 176.000 0.092 0.000 0.980 166 Q CA 1.141 56.962 55.803 0.030 0.000 0.840 166 Q CB -0.418 28.323 28.738 0.006 0.000 0.898 166 Q HN 0.246 nan 8.270 nan 0.000 0.424 167 V N 1.501 121.453 119.914 0.063 0.000 2.343 167 V HA -0.250 3.848 4.120 -0.036 0.000 0.247 167 V C 2.079 178.102 176.094 -0.117 0.000 1.051 167 V CA 1.850 64.154 62.300 0.006 0.000 1.036 167 V CB -0.483 31.359 31.823 0.032 0.000 0.654 167 V HN 0.378 nan 8.190 nan 0.000 0.451 168 E N -0.615 119.544 120.200 -0.069 0.000 2.051 168 E HA -0.259 4.069 4.350 -0.036 0.000 0.192 168 E C 2.025 178.573 176.600 -0.088 0.000 0.991 168 E CA 1.727 58.064 56.400 -0.106 0.000 0.799 168 E CB -0.275 29.406 29.700 -0.033 0.000 0.748 168 E HN 0.664 nan 8.360 nan 0.000 0.449 169 F N 1.293 121.168 119.950 -0.124 0.000 2.102 169 F HA -0.187 4.223 4.527 -0.195 0.000 0.298 169 F C 1.919 177.643 175.800 -0.127 0.000 1.105 169 F CA 1.222 59.164 58.000 -0.097 0.000 1.239 169 F CB 0.020 39.004 39.000 -0.026 0.000 0.991 169 F HN -0.083 nan 8.300 nan 0.000 0.474 170 L N 0.232 121.347 121.223 -0.180 0.000 2.093 170 L HA -0.193 4.125 4.340 -0.036 0.000 0.208 170 L C 2.521 179.136 176.870 -0.424 0.000 1.085 170 L CA 1.771 56.507 54.840 -0.174 0.000 0.755 170 L CB -0.850 41.325 42.059 0.195 0.000 0.904 170 L HN 0.285 nan 8.230 nan 0.000 0.435 171 E N 0.115 119.930 120.200 -0.641 0.000 2.051 171 E HA -0.211 4.118 4.350 -0.036 0.000 0.192 171 E C 2.202 178.492 176.600 -0.516 0.000 0.991 171 E CA 1.608 57.423 56.400 -0.975 0.000 0.799 171 E CB 0.098 29.109 29.700 -1.149 0.000 0.748 171 E HN 0.369 nan 8.360 nan 0.000 0.449 172 S N 0.984 116.428 115.700 -0.426 0.000 2.365 172 S HA -0.208 4.240 4.470 -0.036 0.000 0.225 172 S C 1.884 176.252 174.600 -0.386 0.000 1.039 172 S CA 1.291 59.285 58.200 -0.342 0.000 1.033 172 S CB -0.470 62.559 63.200 -0.285 0.000 0.887 172 S HN 0.309 nan 8.310 nan 0.000 0.447 173 L N 0.856 121.766 121.223 -0.522 0.000 2.012 173 L HA -0.135 4.183 4.340 -0.036 0.000 0.210 173 L C 2.046 178.697 176.870 -0.365 0.000 1.073 173 L CA 1.867 56.440 54.840 -0.445 0.000 0.748 173 L CB -1.042 40.744 42.059 -0.454 0.000 0.891 173 L HN 0.375 nan 8.230 nan 0.000 0.431 174 Y N -0.641 119.259 120.300 -0.668 0.000 2.151 174 Y HA -0.242 4.279 4.550 -0.048 0.000 0.284 174 Y C 1.975 177.627 175.900 -0.413 0.000 1.166 174 Y CA 1.782 59.425 58.100 -0.762 0.000 1.163 174 Y CB -0.125 37.762 38.460 -0.955 0.000 0.974 174 Y HN 0.195 nan 8.280 nan 0.000 0.511 175 L N 1.306 122.330 121.223 -0.332 0.000 2.591 175 L HA 0.009 4.327 4.340 -0.036 0.000 0.228 175 L C 0.258 176.982 176.870 -0.243 0.000 1.133 175 L CA 0.580 55.249 54.840 -0.286 0.000 0.880 175 L CB -1.384 40.578 42.059 -0.161 0.000 1.033 175 L HN 0.366 nan 8.230 nan 0.000 0.450 176 N N -0.182 118.369 118.700 -0.248 0.000 2.747 176 N HA -0.249 4.469 4.740 -0.036 0.000 0.249 176 N C 0.863 176.291 175.510 -0.137 0.000 1.107 176 N CA 0.688 53.630 53.050 -0.179 0.000 0.707 176 N CB -1.095 37.303 38.487 -0.148 0.000 1.054 176 N HN 0.411 nan 8.380 nan 0.000 0.555 177 K N 0.031 120.339 120.400 -0.155 0.000 2.358 177 K HA 0.248 4.546 4.320 -0.036 0.000 0.197 177 K C 0.824 177.376 176.600 -0.081 0.000 1.025 177 K CA -0.013 56.210 56.287 -0.107 0.000 1.104 177 K CB 0.480 32.913 32.500 -0.111 0.000 0.855 177 K HN 0.197 nan 8.250 nan 0.000 0.531 178 L N 1.153 122.300 121.223 -0.126 0.000 2.452 178 L HA 0.034 4.352 4.340 -0.036 0.000 0.267 178 L C 0.528 177.449 176.870 0.084 0.000 1.188 178 L CA -0.079 54.717 54.840 -0.074 0.000 0.821 178 L CB 0.886 42.761 42.059 -0.307 0.000 1.102 178 L HN -0.051 nan 8.230 nan 0.000 0.470 179 S N 2.129 117.991 115.700 0.270 0.000 4.117 179 S HA 0.434 4.882 4.470 -0.036 0.000 0.191 179 S C 0.083 174.900 174.600 0.362 0.000 1.308 179 S CA -0.240 58.128 58.200 0.280 0.000 0.906 179 S CB -0.614 62.744 63.200 0.264 0.000 1.565 179 S HN 0.624 nan 8.310 nan 0.000 0.439 180 A N 1.504 124.461 122.820 0.228 0.000 2.599 180 A HA 0.759 5.057 4.320 -0.036 0.000 0.290 180 A C 0.019 177.657 177.584 0.091 0.000 1.101 180 A CA -0.917 51.240 52.037 0.200 0.000 0.674 180 A CB 0.496 19.618 19.000 0.202 0.000 1.277 180 A HN 0.537 nan 8.150 nan 0.000 0.419 181 S N 0.182 115.923 115.700 0.069 0.000 2.573 181 S HA 0.184 4.632 4.470 -0.036 0.000 0.277 181 S C 0.946 175.549 174.600 0.004 0.000 1.346 181 S CA 0.572 58.791 58.200 0.031 0.000 1.034 181 S CB 0.890 64.105 63.200 0.025 0.000 0.879 181 S HN 0.937 nan 8.310 nan 0.000 0.528 182 K N 1.189 121.582 120.400 -0.012 0.000 2.097 182 K HA -0.196 4.102 4.320 -0.036 0.000 0.206 182 K C 2.135 178.719 176.600 -0.028 0.000 1.049 182 K CA 1.684 57.951 56.287 -0.033 0.000 0.933 182 K CB -0.327 32.148 32.500 -0.040 0.000 0.717 182 K HN 0.871 nan 8.250 nan 0.000 0.442 183 E N 0.425 120.615 120.200 -0.017 0.000 2.065 183 E HA -0.271 4.057 4.350 -0.036 0.000 0.201 183 E C 1.588 178.179 176.600 -0.015 0.000 1.016 183 E CA 1.769 58.160 56.400 -0.016 0.000 0.818 183 E CB -0.038 29.656 29.700 -0.011 0.000 0.749 183 E HN 0.347 nan 8.360 nan 0.000 0.453 184 N N 0.273 118.968 118.700 -0.008 0.000 2.244 184 N HA -0.135 4.583 4.740 -0.036 0.000 0.183 184 N C 1.829 177.333 175.510 -0.010 0.000 1.016 184 N CA 1.049 54.096 53.050 -0.005 0.000 0.866 184 N CB -0.209 38.283 38.487 0.008 0.000 0.980 184 N HN 0.347 nan 8.380 nan 0.000 0.430 185 Q N 0.474 120.260 119.800 -0.024 0.000 2.084 185 Q HA -0.032 4.286 4.340 -0.036 0.000 0.202 185 Q C 2.170 178.158 176.000 -0.020 0.000 0.978 185 Q CA 0.912 56.687 55.803 -0.046 0.000 0.844 185 Q CB -0.153 28.533 28.738 -0.086 0.000 0.898 185 Q HN 0.342 nan 8.270 nan 0.000 0.426 186 L N 0.224 121.436 121.223 -0.018 0.000 2.046 186 L HA -0.216 4.102 4.340 -0.036 0.000 0.208 186 L C 2.320 179.205 176.870 0.026 0.000 1.077 186 L CA 0.981 55.824 54.840 0.004 0.000 0.747 186 L CB -0.363 41.690 42.059 -0.010 0.000 0.896 186 L HN 0.262 nan 8.230 nan 0.000 0.432 187 I N -0.950 119.624 120.570 0.007 0.000 2.163 187 I HA -0.292 3.856 4.170 -0.036 0.000 0.243 187 I C 2.382 178.519 176.117 0.033 0.000 1.085 187 I CA 1.229 62.532 61.300 0.005 0.000 1.347 187 I CB -0.225 37.764 38.000 -0.018 0.000 1.044 187 I HN 0.016 nan 8.210 nan 0.000 0.408 188 V N 0.593 120.528 119.914 0.036 0.000 2.427 188 V HA -0.248 3.850 4.120 -0.036 0.000 0.248 188 V C 2.371 178.514 176.094 0.082 0.000 1.051 188 V CA 1.660 63.990 62.300 0.051 0.000 1.048 188 V CB -0.667 31.174 31.823 0.030 0.000 0.666 188 V HN 0.370 nan 8.190 nan 0.000 0.456 189 K N -0.019 120.449 120.400 0.114 0.000 2.026 189 K HA -0.240 4.059 4.320 -0.036 0.000 0.208 189 K C 2.249 179.006 176.600 0.261 0.000 1.048 189 K CA 1.801 58.221 56.287 0.223 0.000 0.929 189 K CB -0.194 32.444 32.500 0.230 0.000 0.713 189 K HN 0.514 nan 8.250 nan 0.000 0.439 190 E N 0.643 120.941 120.200 0.163 0.000 2.118 190 E HA -0.186 4.142 4.350 -0.036 0.000 0.195 190 E C 1.764 178.395 176.600 0.051 0.000 0.992 190 E CA 0.988 57.451 56.400 0.105 0.000 0.804 190 E CB -0.026 29.716 29.700 0.071 0.000 0.741 190 E HN 0.329 nan 8.360 nan 0.000 0.458 191 A N 0.389 123.246 122.820 0.061 0.000 2.125 191 A HA -0.075 4.223 4.320 -0.036 0.000 0.219 191 A C 1.872 179.469 177.584 0.022 0.000 1.156 191 A CA 0.719 52.785 52.037 0.048 0.000 0.671 191 A CB -0.236 18.804 19.000 0.067 0.000 0.794 191 A HN 0.289 nan 8.150 nan 0.000 0.459 192 L N -0.300 120.934 121.223 0.017 0.000 2.607 192 L HA 0.117 4.436 4.340 -0.036 0.000 0.228 192 L C 0.001 176.782 176.870 -0.148 0.000 1.123 192 L CA -0.368 54.449 54.840 -0.038 0.000 0.890 192 L CB 0.319 42.349 42.059 -0.048 0.000 1.103 192 L HN 0.024 nan 8.230 nan 0.000 0.468 193 V N 1.062 120.841 119.914 -0.225 0.000 2.529 193 V HA -0.042 4.056 4.120 -0.036 0.000 0.292 193 V C 1.426 177.422 176.094 -0.163 0.000 1.028 193 V CA 1.169 63.246 62.300 -0.372 0.000 1.074 193 V CB 0.894 32.517 31.823 -0.332 0.000 0.958 193 V HN 0.489 nan 8.190 nan 0.000 0.481 194 T N 0.534 115.013 114.554 -0.125 0.000 2.958 194 T HA 0.312 4.641 4.350 -0.036 0.000 0.256 194 T C 0.252 174.963 174.700 0.019 0.000 0.983 194 T CA -0.239 61.855 62.100 -0.011 0.000 0.924 194 T CB 0.600 69.513 68.868 0.075 0.000 1.136 194 T HN 0.550 nan 8.240 nan 0.000 0.506 195 E N 0.706 120.909 120.200 0.006 0.000 2.343 195 E HA 0.726 5.055 4.350 -0.036 0.000 0.278 195 E C -1.581 175.047 176.600 0.046 0.000 0.910 195 E CA -0.797 55.637 56.400 0.057 0.000 0.757 195 E CB 2.305 32.089 29.700 0.140 0.000 1.218 195 E HN 0.349 nan 8.360 nan 0.000 0.435 196 A N 0.832 123.689 122.820 0.063 0.000 2.437 196 A HA 0.845 5.144 4.320 -0.036 0.000 0.293 196 A C -1.276 176.354 177.584 0.077 0.000 1.038 196 A CA -0.081 51.991 52.037 0.060 0.000 0.708 196 A CB 1.486 20.497 19.000 0.018 0.000 1.251 196 A HN 0.648 nan 8.150 nan 0.000 0.409 197 A N 2.859 125.743 122.820 0.108 0.000 2.593 197 A HA 0.910 5.208 4.320 -0.036 0.000 0.290 197 A C -2.362 175.279 177.584 0.094 0.000 1.126 197 A CA -1.352 50.739 52.037 0.090 0.000 0.695 197 A CB 0.287 19.343 19.000 0.094 0.000 1.290 197 A HN 0.425 nan 8.150 nan 0.000 0.414 198 P HA -0.124 nan 4.420 nan 0.000 0.216 198 P C 0.381 177.733 177.300 0.087 0.000 1.153 198 P CA 1.630 64.771 63.100 0.068 0.000 0.858 198 P CB 0.286 32.017 31.700 0.052 0.000 0.789 199 E N -3.247 117.022 120.200 0.114 0.000 2.789 199 E HA 0.196 4.524 4.350 -0.036 0.000 0.208 199 E C -0.830 175.900 176.600 0.216 0.000 0.988 199 E CA -0.244 56.235 56.400 0.132 0.000 1.092 199 E CB 0.231 29.997 29.700 0.110 0.000 1.066 199 E HN 0.231 nan 8.360 nan 0.000 0.465 200 Y N 0.778 121.109 120.300 0.051 0.000 2.298 200 Y HA 0.350 4.880 4.550 -0.033 0.000 0.322 200 Y C -1.920 174.012 175.900 0.054 0.000 1.138 200 Y CA -1.098 57.035 58.100 0.055 0.000 1.127 200 Y CB 1.122 39.602 38.460 0.033 0.000 1.178 200 Y HN 0.021 nan 8.280 nan 0.000 0.428 201 L N 6.545 127.707 121.223 -0.103 0.000 2.410 201 L HA 0.841 5.159 4.340 -0.036 0.000 0.270 201 L C -1.743 175.059 176.870 -0.113 0.000 0.983 201 L CA -0.786 54.032 54.840 -0.036 0.000 0.822 201 L CB 2.006 44.098 42.059 0.055 0.000 1.285 201 L HN 0.377 nan 8.230 nan 0.000 0.409 202 V N 3.973 123.822 119.914 -0.108 0.000 2.487 202 V HA 0.464 4.562 4.120 -0.036 0.000 0.298 202 V C -0.984 174.949 176.094 -0.269 0.000 1.028 202 V CA -0.642 61.589 62.300 -0.117 0.000 0.860 202 V CB 1.591 33.419 31.823 0.009 0.000 0.991 202 V HN 0.725 nan 8.190 nan 0.000 0.427 203 H N 2.273 121.039 119.070 -0.507 0.000 2.476 203 H HA 0.772 5.299 4.556 -0.049 0.000 0.328 203 H C 0.087 175.038 175.328 -0.628 0.000 1.073 203 H CA -0.036 55.592 56.048 -0.701 0.000 1.229 203 H CB 1.671 30.580 29.762 -1.421 0.000 1.432 203 H HN 0.839 nan 8.280 nan 0.000 0.477 204 S N 2.298 117.853 115.700 -0.242 0.000 2.588 204 S HA 0.706 5.154 4.470 -0.036 0.000 0.269 204 S C -1.319 173.286 174.600 0.009 0.000 1.157 204 S CA -1.133 56.960 58.200 -0.177 0.000 0.824 204 S CB 2.611 65.789 63.200 -0.037 0.000 1.126 204 S HN 0.455 nan 8.310 nan 0.000 0.464 205 K N 0.988 121.437 120.400 0.081 0.000 2.525 205 K HA 0.616 4.914 4.320 -0.036 0.000 0.254 205 K C -0.555 176.273 176.600 0.380 0.000 0.934 205 K CA -0.047 56.344 56.287 0.173 0.000 0.802 205 K CB 1.969 34.490 32.500 0.034 0.000 1.295 205 K HN 1.028 nan 8.250 nan 0.000 0.433 206 T N -0.264 114.508 114.554 0.363 0.000 2.902 206 T HA 0.858 5.186 4.350 -0.036 0.000 0.280 206 T C 0.309 175.185 174.700 0.292 0.000 0.992 206 T CA -0.520 61.807 62.100 0.378 0.000 1.015 206 T CB 1.553 70.549 68.868 0.214 0.000 1.044 206 T HN 0.620 nan 8.240 nan 0.000 0.520 207 G N -0.003 109.032 108.800 0.393 0.000 2.718 207 G HA2 0.600 4.538 3.960 -0.036 0.000 0.295 207 G HA3 0.600 4.538 3.960 -0.036 0.000 0.295 207 G C -2.141 173.081 174.900 0.536 0.000 1.421 207 G CA -0.790 44.555 45.100 0.408 0.000 0.902 207 G HN 0.775 nan 8.290 nan 0.000 0.501 208 F N 1.525 121.631 119.950 0.260 0.000 2.670 208 F HA 0.462 4.964 4.527 -0.042 0.000 0.332 208 F C 0.777 176.678 175.800 0.167 0.000 1.179 208 F CA -0.957 57.162 58.000 0.199 0.000 1.076 208 F CB 1.807 40.885 39.000 0.129 0.000 1.322 208 F HN 0.568 nan 8.300 nan 0.000 0.515 209 S N 3.096 118.784 115.700 -0.022 0.000 2.501 209 S HA 0.609 5.058 4.470 -0.036 0.000 0.220 209 S C 0.789 175.094 174.600 -0.491 0.000 0.997 209 S CA 0.420 58.522 58.200 -0.164 0.000 0.919 209 S CB -0.374 62.834 63.200 0.013 0.000 0.778 209 S HN 2.047 nan 8.310 nan 0.000 0.523 210 G N -0.045 108.040 108.800 -1.192 0.000 2.357 210 G HA2 0.150 4.088 3.960 -0.036 0.000 0.643 210 G HA3 0.150 4.088 3.960 -0.036 0.000 0.643 210 G C -1.110 173.515 174.900 -0.458 0.000 1.358 210 G CA -0.622 43.849 45.100 -1.049 0.000 0.986 210 G HN 0.572 nan 8.290 nan 0.000 0.620 211 V N 1.335 121.213 119.914 -0.060 0.000 2.508 211 V HA 0.619 4.717 4.120 -0.036 0.000 0.281 211 V C 1.399 177.531 176.094 0.063 0.000 1.041 211 V CA 1.066 63.464 62.300 0.163 0.000 1.016 211 V CB 0.686 32.618 31.823 0.183 0.000 0.984 211 V HN 1.496 nan 8.190 nan 0.000 0.478 212 G N 3.553 112.399 108.800 0.077 0.000 2.971 212 G HA2 0.713 4.651 3.960 -0.036 0.000 0.235 212 G HA3 0.713 4.651 3.960 -0.036 0.000 0.235 212 G C -0.072 174.856 174.900 0.047 0.000 1.351 212 G CA 0.055 45.182 45.100 0.046 0.000 1.039 212 G HN 0.747 nan 8.290 nan 0.000 0.563 213 T N -2.906 111.670 114.554 0.037 0.000 2.923 213 T HA 0.370 4.698 4.350 -0.036 0.000 0.281 213 T C 1.057 175.777 174.700 0.035 0.000 0.995 213 T CA 0.032 62.152 62.100 0.032 0.000 0.985 213 T CB 2.130 71.013 68.868 0.024 0.000 1.114 213 T HN 0.555 nan 8.240 nan 0.000 0.548 214 E N 0.197 120.415 120.200 0.030 0.000 2.085 214 E HA -0.192 4.136 4.350 -0.036 0.000 0.194 214 E C 2.110 178.728 176.600 0.030 0.000 0.994 214 E CA 1.713 58.131 56.400 0.030 0.000 0.801 214 E CB -0.211 29.504 29.700 0.025 0.000 0.743 214 E HN 0.779 nan 8.360 nan 0.000 0.453 215 S N -0.312 115.404 115.700 0.026 0.000 2.436 215 S HA 0.011 4.459 4.470 -0.036 0.000 0.228 215 S C 0.988 175.606 174.600 0.030 0.000 1.014 215 S CA 0.298 58.513 58.200 0.025 0.000 0.950 215 S CB 0.186 63.398 63.200 0.020 0.000 0.784 215 S HN 0.109 nan 8.310 nan 0.000 0.504 216 N N 2.787 121.506 118.700 0.031 0.000 2.813 216 N HA 0.355 5.073 4.740 -0.036 0.000 0.282 216 N C -3.028 172.508 175.510 0.043 0.000 1.748 216 N CA -0.990 52.082 53.050 0.036 0.000 0.860 216 N CB 1.682 40.185 38.487 0.027 0.000 1.204 216 N HN 0.423 nan 8.380 nan 0.000 0.490 217 P HA 0.158 nan 4.420 nan 0.000 0.274 217 P C 0.572 177.914 177.300 0.070 0.000 1.237 217 P CA 0.003 63.139 63.100 0.060 0.000 0.793 217 P CB 1.303 33.036 31.700 0.055 0.000 0.977 218 G N -0.145 108.706 108.800 0.086 0.000 2.588 218 G HA2 0.445 4.383 3.960 -0.036 0.000 0.281 218 G HA3 0.445 4.383 3.960 -0.036 0.000 0.281 218 G C -0.939 174.027 174.900 0.110 0.000 1.236 218 G CA -0.465 44.691 45.100 0.093 0.000 0.969 218 G HN 0.487 nan 8.290 nan 0.000 0.504 219 V N -0.692 119.301 119.914 0.130 0.000 2.656 219 V HA 0.794 4.892 4.120 -0.036 0.000 0.307 219 V C -0.333 175.882 176.094 0.202 0.000 1.051 219 V CA -0.320 61.991 62.300 0.019 0.000 0.893 219 V CB 1.548 33.302 31.823 -0.114 0.000 0.999 219 V HN 1.314 nan 8.190 nan 0.000 0.426 220 A N 5.716 128.585 122.820 0.081 0.000 2.355 220 A HA 0.888 5.186 4.320 -0.036 0.000 0.317 220 A C -1.655 176.027 177.584 0.163 0.000 1.094 220 A CA -0.554 51.622 52.037 0.231 0.000 0.764 220 A CB 1.062 20.118 19.000 0.093 0.000 1.230 220 A HN 0.894 nan 8.150 nan 0.000 0.448 221 W N 0.423 121.909 121.300 0.310 0.000 2.781 221 W HA 0.670 5.337 4.660 0.013 0.000 0.345 221 W C -0.959 175.874 176.519 0.524 0.000 1.085 221 W CA -0.015 57.567 57.345 0.396 0.000 1.198 221 W CB 1.790 31.438 29.460 0.314 0.000 1.423 221 W HN 0.699 nan 8.180 nan 0.000 0.532 222 W N 4.243 125.969 121.300 0.709 0.000 2.830 222 W HA 0.607 5.243 4.660 -0.041 0.000 0.335 222 W C -1.496 175.384 176.519 0.600 0.000 1.043 222 W CA -1.609 56.060 57.345 0.539 0.000 1.239 222 W CB 1.063 30.776 29.460 0.421 0.000 1.378 222 W HN 0.283 nan 8.180 nan 0.000 0.456 223 V N 4.259 124.298 119.914 0.208 0.000 2.962 223 V HA 1.087 5.186 4.120 -0.036 0.000 0.313 223 V C -0.122 175.473 176.094 -0.833 0.000 1.099 223 V CA -0.105 62.039 62.300 -0.260 0.000 0.971 223 V CB 1.318 33.119 31.823 -0.037 0.000 1.028 223 V HN 1.228 nan 8.190 nan 0.000 0.430 224 G N 1.723 109.724 108.800 -1.331 0.000 2.404 224 G HA2 0.475 4.413 3.960 -0.036 0.000 0.253 224 G HA3 0.475 4.413 3.960 -0.036 0.000 0.253 224 G C -1.815 172.661 174.900 -0.706 0.000 1.253 224 G CA 0.022 44.518 45.100 -1.007 0.000 0.917 224 G HN 2.261 nan 8.290 nan 0.000 0.480 225 W N -0.976 120.107 121.300 -0.362 0.000 3.213 225 W HA 0.767 5.385 4.660 -0.070 0.000 0.318 225 W C -1.494 175.020 176.519 -0.009 0.000 1.248 225 W CA -1.417 55.818 57.345 -0.184 0.000 1.187 225 W CB 1.270 30.481 29.460 -0.414 0.000 1.403 225 W HN 0.561 nan 8.180 nan 0.000 0.556 226 V N 2.288 122.321 119.914 0.198 0.000 2.487 226 V HA 0.354 4.452 4.120 -0.036 0.000 0.298 226 V C -0.555 175.542 176.094 0.006 0.000 1.028 226 V CA -0.930 61.379 62.300 0.014 0.000 0.860 226 V CB 1.464 33.257 31.823 -0.051 0.000 0.991 226 V HN 0.620 nan 8.190 nan 0.000 0.427 227 E N 4.151 124.325 120.200 -0.043 0.000 2.081 227 E HA 0.380 4.708 4.350 -0.036 0.000 0.276 227 E C -0.561 175.964 176.600 -0.125 0.000 0.950 227 E CA -0.563 55.828 56.400 -0.015 0.000 0.776 227 E CB 1.590 31.361 29.700 0.118 0.000 1.094 227 E HN 0.349 nan 8.360 nan 0.000 0.402 228 K N 4.552 124.942 120.400 -0.017 0.000 2.450 228 K HA 0.152 4.450 4.320 -0.036 0.000 0.257 228 K C -0.220 176.454 176.600 0.123 0.000 0.953 228 K CA 0.008 56.343 56.287 0.080 0.000 0.844 228 K CB 0.663 33.281 32.500 0.196 0.000 1.103 228 K HN 0.715 nan 8.250 nan 0.000 0.429 229 E N 0.259 120.533 120.200 0.123 0.000 3.289 229 E HA -0.338 3.990 4.350 -0.036 0.000 0.386 229 E C 0.228 176.868 176.600 0.067 0.000 1.526 229 E CA 2.409 58.865 56.400 0.094 0.000 1.519 229 E CB -1.088 28.669 29.700 0.096 0.000 1.657 229 E HN 0.778 nan 8.360 nan 0.000 0.479 230 T N -1.058 113.527 114.554 0.051 0.000 3.145 230 T HA 0.317 4.645 4.350 -0.036 0.000 0.255 230 T C 0.103 174.800 174.700 -0.005 0.000 1.039 230 T CA 0.351 62.469 62.100 0.029 0.000 0.928 230 T CB 0.397 69.280 68.868 0.025 0.000 1.029 230 T HN 0.215 nan 8.240 nan 0.000 0.554 231 E N 0.795 120.988 120.200 -0.013 0.000 2.227 231 E HA 0.642 4.970 4.350 -0.036 0.000 0.268 231 E C -1.256 175.219 176.600 -0.210 0.000 0.990 231 E CA -1.046 55.277 56.400 -0.128 0.000 0.856 231 E CB 1.924 31.555 29.700 -0.116 0.000 1.159 231 E HN 0.106 nan 8.360 nan 0.000 0.401 232 V N 3.669 123.306 119.914 -0.462 0.000 2.789 232 V HA 0.566 4.664 4.120 -0.036 0.000 0.311 232 V C -1.813 173.754 176.094 -0.878 0.000 1.073 232 V CA -0.528 61.427 62.300 -0.575 0.000 0.921 232 V CB 1.204 32.562 31.823 -0.776 0.000 1.009 232 V HN 0.665 nan 8.190 nan 0.000 0.426 233 Y N 5.408 125.429 120.300 -0.466 0.000 2.346 233 Y HA 0.635 5.161 4.550 -0.040 0.000 0.332 233 Y C -0.444 175.235 175.900 -0.367 0.000 0.985 233 Y CA -0.664 57.257 58.100 -0.297 0.000 1.112 233 Y CB 1.827 40.253 38.460 -0.057 0.000 1.170 233 Y HN 0.561 nan 8.280 nan 0.000 0.447 234 F N 4.682 124.709 119.950 0.130 0.000 2.399 234 F HA 0.610 5.108 4.527 -0.047 0.000 0.334 234 F C -0.252 175.648 175.800 0.166 0.000 1.097 234 F CA -0.988 57.066 58.000 0.090 0.000 1.076 234 F CB 0.916 39.881 39.000 -0.058 0.000 1.162 234 F HN 0.342 nan 8.300 nan 0.000 0.495 235 F N 0.619 120.672 119.950 0.172 0.000 2.613 235 F HA 0.941 5.460 4.527 -0.013 0.000 0.310 235 F C -1.369 174.489 175.800 0.097 0.000 1.085 235 F CA -1.601 56.410 58.000 0.018 0.000 0.945 235 F CB 1.463 40.466 39.000 0.006 0.000 1.298 235 F HN 0.599 nan 8.300 nan 0.000 0.455 236 A N 2.689 125.680 122.820 0.284 0.000 2.459 236 A HA 0.731 5.030 4.320 -0.036 0.000 0.296 236 A C -2.409 175.554 177.584 0.633 0.000 1.039 236 A CA -0.500 51.792 52.037 0.426 0.000 0.698 236 A CB 1.079 20.284 19.000 0.341 0.000 1.261 236 A HN 1.030 nan 8.150 nan 0.000 0.405 237 F N 3.163 123.512 119.950 0.664 0.000 2.540 237 F HA 0.714 5.215 4.527 -0.043 0.000 0.317 237 F C -0.463 175.536 175.800 0.332 0.000 1.104 237 F CA -0.459 57.901 58.000 0.600 0.000 0.913 237 F CB 1.946 41.354 39.000 0.681 0.000 1.170 237 F HN 0.786 nan 8.300 nan 0.000 0.450 238 N N 5.391 123.677 118.700 -0.691 0.000 2.416 238 N HA 0.704 5.422 4.740 -0.036 0.000 0.276 238 N C -1.568 173.350 175.510 -0.986 0.000 1.261 238 N CA -0.897 51.617 53.050 -0.894 0.000 0.790 238 N CB 2.027 39.596 38.487 -1.530 0.000 1.554 238 N HN 0.781 nan 8.380 nan 0.000 0.481 239 M N -1.472 117.761 119.600 -0.612 0.000 2.578 239 M HA 0.594 5.053 4.480 -0.036 0.000 0.276 239 M C -1.982 174.170 176.300 -0.246 0.000 1.245 239 M CA -0.840 54.253 55.300 -0.345 0.000 0.871 239 M CB 2.168 34.755 32.600 -0.021 0.000 1.722 239 M HN 0.193 nan 8.290 nan 0.000 0.473 240 D N 2.698 123.009 120.400 -0.148 0.000 2.308 240 D HA 0.426 5.044 4.640 -0.036 0.000 0.251 240 D C -0.894 175.415 176.300 0.016 0.000 1.127 240 D CA 0.040 54.003 54.000 -0.063 0.000 0.876 240 D CB 1.958 42.743 40.800 -0.025 0.000 1.176 240 D HN 0.554 nan 8.370 nan 0.000 0.446 241 I N 2.702 123.312 120.570 0.067 0.000 2.382 241 I HA 0.182 4.330 4.170 -0.036 0.000 0.285 241 I C -0.591 175.593 176.117 0.111 0.000 1.007 241 I CA -0.991 60.371 61.300 0.103 0.000 1.142 241 I CB 1.086 39.197 38.000 0.185 0.000 1.289 241 I HN 0.247 nan 8.210 nan 0.000 0.453 242 D N 4.853 125.298 120.400 0.075 0.000 2.513 242 D HA 0.214 4.832 4.640 -0.036 0.000 0.222 242 D C -0.254 176.080 176.300 0.056 0.000 1.210 242 D CA -0.135 53.904 54.000 0.064 0.000 0.825 242 D CB 0.087 40.915 40.800 0.047 0.000 1.037 242 D HN 0.347 nan 8.370 nan 0.000 0.506 243 N N 0.700 119.435 118.700 0.058 0.000 2.537 243 N HA 0.016 4.734 4.740 -0.036 0.000 0.281 243 N C 0.070 175.602 175.510 0.036 0.000 1.097 243 N CA -0.246 52.828 53.050 0.041 0.000 0.964 243 N CB 1.964 40.463 38.487 0.021 0.000 1.588 243 N HN -0.013 nan 8.380 nan 0.000 0.511 244 E N 1.300 121.528 120.200 0.047 0.000 2.219 244 E HA -0.198 4.130 4.350 -0.036 0.000 0.198 244 E C 1.205 177.790 176.600 -0.025 0.000 0.998 244 E CA 1.867 58.287 56.400 0.034 0.000 0.818 244 E CB 0.248 29.977 29.700 0.049 0.000 0.741 244 E HN 0.657 nan 8.360 nan 0.000 0.477 245 S N -0.014 115.673 115.700 -0.022 0.000 2.442 245 S HA -0.102 4.346 4.470 -0.036 0.000 0.236 245 S C 1.583 176.144 174.600 -0.066 0.000 1.007 245 S CA 0.676 58.850 58.200 -0.042 0.000 0.965 245 S CB -0.021 63.161 63.200 -0.030 0.000 0.773 245 S HN 0.113 nan 8.310 nan 0.000 0.504 246 K N 0.572 120.933 120.400 -0.065 0.000 2.400 246 K HA 0.277 4.575 4.320 -0.036 0.000 0.194 246 K C 1.736 178.260 176.600 -0.127 0.000 1.033 246 K CA 0.094 56.336 56.287 -0.076 0.000 1.021 246 K CB -0.612 31.866 32.500 -0.037 0.000 0.808 246 K HN 0.364 nan 8.250 nan 0.000 0.505 247 L N 2.466 123.579 121.223 -0.183 0.000 2.043 247 L HA -0.122 4.196 4.340 -0.036 0.000 0.212 247 L C -1.123 175.593 176.870 -0.256 0.000 1.075 247 L CA 1.929 56.596 54.840 -0.289 0.000 0.752 247 L CB -1.262 40.544 42.059 -0.421 0.000 0.891 247 L HN 0.040 nan 8.230 nan 0.000 0.432 248 P HA -0.165 nan 4.420 nan 0.000 0.221 248 P C 1.947 179.080 177.300 -0.278 0.000 1.145 248 P CA 1.253 64.209 63.100 -0.241 0.000 0.795 248 P CB -0.109 31.476 31.700 -0.192 0.000 0.775 249 L N -0.408 120.671 121.223 -0.240 0.000 2.275 249 L HA -0.112 4.206 4.340 -0.036 0.000 0.215 249 L C 2.727 179.348 176.870 -0.416 0.000 1.119 249 L CA 1.016 55.692 54.840 -0.275 0.000 0.790 249 L CB -0.725 41.233 42.059 -0.168 0.000 0.919 249 L HN 0.053 nan 8.230 nan 0.000 0.443 250 R N 0.801 121.091 120.500 -0.350 0.000 2.152 250 R HA -0.170 4.149 4.340 -0.036 0.000 0.232 250 R C 1.790 177.693 176.300 -0.663 0.000 1.117 250 R CA 1.389 57.223 56.100 -0.443 0.000 0.981 250 R CB -0.126 30.125 30.300 -0.082 0.000 0.870 250 R HN 0.329 nan 8.270 nan 0.000 0.451 251 K N 0.428 120.432 120.400 -0.661 0.000 2.244 251 K HA 0.044 4.342 4.320 -0.036 0.000 0.200 251 K C 2.254 178.520 176.600 -0.557 0.000 1.052 251 K CA 0.955 56.745 56.287 -0.828 0.000 0.980 251 K CB 0.377 32.271 32.500 -1.010 0.000 0.838 251 K HN 0.284 nan 8.250 nan 0.000 0.481 252 S N 1.196 116.610 115.700 -0.477 0.000 2.406 252 S HA -0.043 4.406 4.470 -0.036 0.000 0.228 252 S C 2.049 176.393 174.600 -0.427 0.000 1.020 252 S CA 0.561 58.533 58.200 -0.381 0.000 0.965 252 S CB -0.420 62.599 63.200 -0.302 0.000 0.798 252 S HN 0.130 nan 8.310 nan 0.000 0.488 253 I N 2.555 122.796 120.570 -0.548 0.000 2.142 253 I HA -0.053 4.095 4.170 -0.036 0.000 0.240 253 I C -0.750 174.943 176.117 -0.707 0.000 1.078 253 I CA 1.026 61.958 61.300 -0.614 0.000 1.343 253 I CB -1.391 36.196 38.000 -0.688 0.000 1.046 253 I HN 0.253 nan 8.210 nan 0.000 0.405 254 P HA -0.130 nan 4.420 nan 0.000 0.216 254 P C 1.625 178.514 177.300 -0.686 0.000 1.150 254 P CA 1.567 64.042 63.100 -1.042 0.000 0.837 254 P CB -0.184 31.136 31.700 -0.634 0.000 0.786 255 T N -0.207 114.109 114.554 -0.398 0.000 2.708 255 T HA -0.140 4.188 4.350 -0.036 0.000 0.266 255 T C 1.682 176.200 174.700 -0.302 0.000 1.037 255 T CA 1.386 63.322 62.100 -0.272 0.000 1.146 255 T CB -0.514 68.239 68.868 -0.192 0.000 0.865 255 T HN 0.240 nan 8.240 nan 0.000 0.435 256 K N 0.433 120.635 120.400 -0.331 0.000 2.097 256 K HA 0.019 4.317 4.320 -0.036 0.000 0.206 256 K C 2.223 178.640 176.600 -0.305 0.000 1.049 256 K CA 1.093 57.214 56.287 -0.276 0.000 0.933 256 K CB -0.300 32.048 32.500 -0.253 0.000 0.717 256 K HN 0.352 nan 8.250 nan 0.000 0.442 257 I N 0.808 121.102 120.570 -0.459 0.000 2.202 257 I HA -0.275 3.873 4.170 -0.036 0.000 0.242 257 I C 2.436 178.305 176.117 -0.414 0.000 1.091 257 I CA 1.258 62.229 61.300 -0.548 0.000 1.368 257 I CB -0.192 37.257 38.000 -0.918 0.000 1.058 257 I HN 0.162 nan 8.210 nan 0.000 0.410 258 M N 0.003 119.372 119.600 -0.384 0.000 2.159 258 M HA -0.242 4.216 4.480 -0.036 0.000 0.263 258 M C 2.260 178.449 176.300 -0.185 0.000 1.063 258 M CA 1.729 56.879 55.300 -0.251 0.000 1.110 258 M CB -0.447 32.005 32.600 -0.246 0.000 1.374 258 M HN 0.211 nan 8.290 nan 0.000 0.411 259 E N 0.140 120.231 120.200 -0.180 0.000 2.077 259 E HA -0.145 4.183 4.350 -0.036 0.000 0.193 259 E C 1.823 178.370 176.600 -0.088 0.000 0.989 259 E CA 1.534 57.858 56.400 -0.127 0.000 0.800 259 E CB 0.142 29.764 29.700 -0.130 0.000 0.746 259 E HN 0.316 nan 8.360 nan 0.000 0.452 260 S N 0.497 116.145 115.700 -0.088 0.000 2.447 260 S HA -0.078 4.370 4.470 -0.036 0.000 0.233 260 S C 1.264 175.885 174.600 0.035 0.000 1.006 260 S CA 0.682 58.871 58.200 -0.018 0.000 0.957 260 S CB -0.078 63.126 63.200 0.006 0.000 0.773 260 S HN 0.277 nan 8.310 nan 0.000 0.507 261 E N 0.128 120.336 120.200 0.014 0.000 2.489 261 E HA 0.141 4.469 4.350 -0.036 0.000 0.193 261 E C 1.390 177.998 176.600 0.012 0.000 1.057 261 E CA 0.424 56.861 56.400 0.060 0.000 0.866 261 E CB 0.030 29.770 29.700 0.066 0.000 0.916 261 E HN 0.535 nan 8.360 nan 0.000 0.500 262 G N 1.560 110.349 108.800 -0.019 0.000 2.143 262 G HA2 -0.308 3.630 3.960 -0.036 0.000 0.249 262 G HA3 -0.308 3.630 3.960 -0.036 0.000 0.249 262 G C 1.023 175.903 174.900 -0.034 0.000 0.981 262 G CA 0.542 45.633 45.100 -0.016 0.000 0.665 262 G HN 0.352 nan 8.290 nan 0.000 0.528 263 I N 0.065 120.575 120.570 -0.099 0.000 2.286 263 I HA -0.015 4.133 4.170 -0.036 0.000 0.245 263 I C 2.758 178.895 176.117 0.033 0.000 1.104 263 I CA 1.214 62.440 61.300 -0.124 0.000 1.397 263 I CB -0.264 37.516 38.000 -0.367 0.000 1.072 263 I HN 0.299 nan 8.210 nan 0.000 0.417 264 I N 0.268 120.819 120.570 -0.030 0.000 2.252 264 I HA -0.103 4.045 4.170 -0.036 0.000 0.245 264 I C 1.535 177.548 176.117 -0.173 0.000 1.102 264 I CA 1.073 62.310 61.300 -0.104 0.000 1.385 264 I CB -0.522 37.395 38.000 -0.138 0.000 1.064 264 I HN 0.253 nan 8.210 nan 0.000 0.414 265 G N -0.893 107.850 108.800 -0.095 0.000 3.217 265 G HA2 0.651 4.590 3.960 -0.036 0.000 0.213 265 G HA3 0.651 4.590 3.960 -0.036 0.000 0.213 265 G C -0.701 174.179 174.900 -0.032 0.000 1.294 265 G CA 0.038 45.087 45.100 -0.086 0.000 0.987 265 G HN 0.298 nan 8.290 nan 0.000 0.584 266 G N 0.000 108.784 108.800 -0.026 0.000 5.446 266 G HA2 0.000 3.938 3.960 -0.036 0.000 0.244 266 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 266 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925