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 1ysj_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKAFHTRLIN XRRDLHEHPE LSFQEVETTK KIRRWLEEEQ IEILDVPQLK DATA SEQUENCE TGVIAEIKGR EDGPVIAIRA DIDALPIQEQ TNLPFASKVD GTXHACGHDF DATA SEQUENCE HTASIIGTAX LLNQRRAELK GTVRFIFQPA EEIAAGARKV LEAGVLNGVS DATA SEQUENCE AIFGXHNKPD LPVGTIGVKE GPLXASVDRF EIVIKGKXXX XXXXXXXIDP DATA SEQUENCE IAAAGQIISG LQXXXXXXXX XXXNAVVSIT RVQAGTSWNV IPDQAEXEGT DATA SEQUENCE VRTFQKEARQ AVPEHXRRVA EGIAAGYGAQ AEFKWFPYLP SVQNDGTFLN DATA SEQUENCE AASEAAARLG YQTVHAEQSP GGEDFALYQE KIPGFFVWXG TNGTEEWHHP DATA SEQUENCE AFTLDEEALT VASQYFAELA VIVLETI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.372 176.300 0.120 0.000 2.045 3 D CA 0.000 54.041 54.000 0.068 0.000 0.868 3 D CB 0.000 40.835 40.800 0.059 0.000 0.688 4 K N 0.448 120.909 120.400 0.101 0.000 2.148 4 K HA -0.016 4.284 4.320 -0.033 0.000 0.204 4 K C 1.958 178.632 176.600 0.124 0.000 1.050 4 K CA 1.316 57.677 56.287 0.123 0.000 0.942 4 K CB -0.260 32.289 32.500 0.081 0.000 0.724 4 K HN 0.496 nan 8.250 nan 0.000 0.446 5 A N 0.513 123.397 122.820 0.105 0.000 1.902 5 A HA -0.187 4.113 4.320 -0.033 0.000 0.217 5 A C 1.945 179.586 177.584 0.095 0.000 1.181 5 A CA 1.289 53.374 52.037 0.080 0.000 0.623 5 A CB -0.711 18.335 19.000 0.077 0.000 0.818 5 A HN 0.450 nan 8.150 nan 0.000 0.443 6 F N -0.581 119.380 119.950 0.019 0.000 2.259 6 F HA -0.079 4.428 4.527 -0.032 0.000 0.298 6 F C 2.214 178.038 175.800 0.039 0.000 1.088 6 F CA 1.931 59.938 58.000 0.012 0.000 1.358 6 F CB -0.234 38.778 39.000 0.020 0.000 1.040 6 F HN 0.460 nan 8.300 nan 0.000 0.505 7 H N -0.411 118.709 119.070 0.084 0.000 2.389 7 H HA -0.077 4.459 4.556 -0.033 0.000 0.299 7 H C 2.129 177.396 175.328 -0.102 0.000 1.081 7 H CA 2.213 58.261 56.048 -0.000 0.000 1.345 7 H CB -0.552 29.241 29.762 0.052 0.000 1.393 7 H HN 0.159 nan 8.280 nan 0.000 0.520 8 T N 0.350 114.827 114.554 -0.127 0.000 2.720 8 T HA -0.176 4.154 4.350 -0.033 0.000 0.268 8 T C 2.081 176.614 174.700 -0.278 0.000 1.037 8 T CA 1.556 63.532 62.100 -0.207 0.000 1.144 8 T CB -0.153 68.652 68.868 -0.105 0.000 0.864 8 T HN 0.321 nan 8.240 nan 0.000 0.444 9 R N 0.553 120.872 120.500 -0.301 0.000 2.083 9 R HA -0.029 4.291 4.340 -0.033 0.000 0.237 9 R C 2.397 178.388 176.300 -0.515 0.000 1.137 9 R CA 1.254 57.108 56.100 -0.410 0.000 0.951 9 R CB -0.420 29.591 30.300 -0.481 0.000 0.851 9 R HN 0.373 nan 8.270 nan 0.000 0.434 10 L N 0.202 121.103 121.223 -0.537 0.000 2.046 10 L HA -0.183 4.137 4.340 -0.033 0.000 0.208 10 L C 2.492 179.127 176.870 -0.392 0.000 1.077 10 L CA 1.199 55.764 54.840 -0.459 0.000 0.747 10 L CB -0.487 41.382 42.059 -0.317 0.000 0.896 10 L HN 0.260 nan 8.230 nan 0.000 0.432 11 I N -0.270 120.057 120.570 -0.406 0.000 2.163 11 I HA -0.259 3.891 4.170 -0.033 0.000 0.243 11 I C 1.305 177.198 176.117 -0.373 0.000 1.085 11 I CA 0.760 61.824 61.300 -0.393 0.000 1.347 11 I CB -0.379 37.352 38.000 -0.447 0.000 1.044 11 I HN 0.356 nan 8.210 nan 0.000 0.408 15 R N 1.015 121.391 120.500 -0.207 0.000 2.092 15 R HA -0.066 4.254 4.340 -0.033 0.000 0.231 15 R C 1.456 177.813 176.300 0.094 0.000 1.119 15 R CA 1.947 57.924 56.100 -0.204 0.000 0.970 15 R CB -0.294 29.699 30.300 -0.512 0.000 0.864 15 R HN 0.214 nan 8.270 nan 0.000 0.440 16 D N 0.545 121.015 120.400 0.116 0.000 2.117 16 D HA -0.109 4.511 4.640 -0.033 0.000 0.197 16 D C 1.794 178.328 176.300 0.391 0.000 0.987 16 D CA 0.923 55.101 54.000 0.296 0.000 0.829 16 D CB 0.132 41.159 40.800 0.378 0.000 0.961 16 D HN 0.088 nan 8.370 nan 0.000 0.460 17 L N -0.902 120.522 121.223 0.334 0.000 2.072 17 L HA -0.092 4.228 4.340 -0.033 0.000 0.205 17 L C 2.318 179.388 176.870 0.333 0.000 1.079 17 L CA 1.029 56.059 54.840 0.316 0.000 0.752 17 L CB -0.561 41.630 42.059 0.220 0.000 0.906 17 L HN 0.215 nan 8.230 nan 0.000 0.436 18 H N 0.197 119.387 119.070 0.201 0.000 2.353 18 H HA -0.247 4.294 4.556 -0.026 0.000 0.298 18 H C 2.267 177.730 175.328 0.224 0.000 1.103 18 H CA 2.089 58.310 56.048 0.288 0.000 1.293 18 H CB 0.204 30.161 29.762 0.324 0.000 1.372 18 H HN 0.276 nan 8.280 nan 0.000 0.501 19 E N -0.609 119.727 120.200 0.226 0.000 2.150 19 E HA -0.141 4.189 4.350 -0.033 0.000 0.193 19 E C -0.129 176.217 176.600 -0.424 0.000 0.985 19 E CA 0.814 57.149 56.400 -0.109 0.000 0.814 19 E CB 0.185 29.755 29.700 -0.217 0.000 0.752 19 E HN 0.692 nan 8.360 nan 0.000 0.466 20 H N 0.172 119.326 119.070 0.140 0.000 2.348 20 H HA 0.275 4.809 4.556 -0.036 0.000 0.232 20 H C -2.423 172.956 175.328 0.084 0.000 1.419 20 H CA -2.035 54.064 56.048 0.086 0.000 1.416 20 H CB 0.860 30.669 29.762 0.078 0.000 1.510 20 H HN 0.124 nan 8.280 nan 0.000 0.507 21 P HA 0.174 nan 4.420 nan 0.000 0.282 21 P C -0.294 176.955 177.300 -0.085 0.000 1.249 21 P CA -0.400 62.653 63.100 -0.078 0.000 0.806 21 P CB 1.968 33.482 31.700 -0.310 0.000 0.984 22 E N 1.084 121.220 120.200 -0.107 0.000 2.293 22 E HA 0.404 4.734 4.350 -0.033 0.000 0.270 22 E C -0.303 176.240 176.600 -0.096 0.000 0.879 22 E CA -0.908 55.456 56.400 -0.060 0.000 0.756 22 E CB 1.699 31.405 29.700 0.009 0.000 1.208 22 E HN 0.342 nan 8.360 nan 0.000 0.428 23 L N 1.086 122.264 121.223 -0.074 0.000 2.476 23 L HA 0.196 4.516 4.340 -0.033 0.000 0.255 23 L C 0.421 177.263 176.870 -0.047 0.000 1.218 23 L CA -0.406 54.388 54.840 -0.077 0.000 0.819 23 L CB 0.378 42.404 42.059 -0.055 0.000 1.119 23 L HN 0.494 nan 8.230 nan 0.000 0.485 24 S N 0.605 116.261 115.700 -0.073 0.000 2.575 24 S HA 0.017 4.467 4.470 -0.033 0.000 0.295 24 S C 0.443 175.030 174.600 -0.021 0.000 1.267 24 S CA 0.072 58.190 58.200 -0.137 0.000 1.074 24 S CB -0.455 62.634 63.200 -0.186 0.000 0.829 24 S HN 0.601 nan 8.310 nan 0.000 0.497 25 F N -0.158 119.809 119.950 0.028 0.000 2.973 25 F HA -0.294 4.209 4.527 -0.040 0.000 0.299 25 F C 1.256 177.064 175.800 0.012 0.000 0.737 25 F CA 0.626 58.639 58.000 0.021 0.000 1.151 25 F CB -1.210 37.798 39.000 0.013 0.000 1.440 25 F HN 0.600 nan 8.300 nan 0.000 0.367 26 Q N -0.567 119.320 119.800 0.146 0.000 2.159 26 Q HA 0.076 4.396 4.340 -0.033 0.000 0.217 26 Q C 0.179 176.215 176.000 0.060 0.000 0.818 26 Q CA -0.093 55.762 55.803 0.086 0.000 1.008 26 Q CB 0.385 29.153 28.738 0.051 0.000 1.148 26 Q HN 0.359 nan 8.270 nan 0.000 0.491 27 E N 0.592 120.836 120.200 0.072 0.000 2.773 27 E HA -0.014 4.316 4.350 -0.033 0.000 0.302 27 E C 0.895 177.524 176.600 0.048 0.000 1.574 27 E CA 0.005 56.442 56.400 0.061 0.000 1.775 27 E CB -0.018 29.730 29.700 0.080 0.000 1.413 27 E HN 0.051 nan 8.360 nan 0.000 0.471 28 V N 0.707 120.640 119.914 0.031 0.000 2.270 28 V HA -0.249 3.851 4.120 -0.033 0.000 0.245 28 V C 2.167 178.247 176.094 -0.024 0.000 1.043 28 V CA 1.602 63.907 62.300 0.008 0.000 1.014 28 V CB -0.205 31.620 31.823 0.003 0.000 0.645 28 V HN 0.444 nan 8.190 nan 0.000 0.447 29 E N 0.114 120.296 120.200 -0.031 0.000 2.072 29 E HA -0.167 4.163 4.350 -0.033 0.000 0.191 29 E C 2.339 178.883 176.600 -0.092 0.000 0.985 29 E CA 1.804 58.161 56.400 -0.071 0.000 0.801 29 E CB -0.406 29.255 29.700 -0.066 0.000 0.750 29 E HN 0.587 nan 8.360 nan 0.000 0.452 30 T N 0.835 115.372 114.554 -0.028 0.000 2.746 30 T HA -0.123 4.207 4.350 -0.033 0.000 0.267 30 T C 1.982 176.636 174.700 -0.077 0.000 1.039 30 T CA 1.779 63.871 62.100 -0.014 0.000 1.142 30 T CB -0.391 68.532 68.868 0.091 0.000 0.866 30 T HN 0.175 nan 8.240 nan 0.000 0.444 31 T N 2.221 116.747 114.554 -0.047 0.000 2.652 31 T HA -0.115 4.215 4.350 -0.033 0.000 0.267 31 T C 2.010 176.627 174.700 -0.138 0.000 1.039 31 T CA 1.231 63.295 62.100 -0.059 0.000 1.153 31 T CB -0.222 68.641 68.868 -0.009 0.000 0.863 31 T HN 0.475 nan 8.240 nan 0.000 0.428 32 K N 0.935 121.241 120.400 -0.156 0.000 2.147 32 K HA -0.047 4.252 4.320 -0.033 0.000 0.205 32 K C 2.389 178.781 176.600 -0.347 0.000 1.049 32 K CA 1.029 57.195 56.287 -0.202 0.000 0.936 32 K CB -0.094 32.305 32.500 -0.169 0.000 0.722 32 K HN 0.311 nan 8.250 nan 0.000 0.446 33 K N 0.921 121.032 120.400 -0.482 0.000 2.025 33 K HA -0.058 4.242 4.320 -0.033 0.000 0.207 33 K C 2.129 178.116 176.600 -1.022 0.000 1.049 33 K CA 1.167 56.871 56.287 -0.971 0.000 0.933 33 K CB -0.151 31.660 32.500 -1.150 0.000 0.714 33 K HN 0.064 nan 8.250 nan 0.000 0.438 34 I N 1.012 121.265 120.570 -0.528 0.000 2.179 34 I HA -0.302 3.848 4.170 -0.033 0.000 0.242 34 I C 2.463 178.414 176.117 -0.276 0.000 1.088 34 I CA 1.270 62.383 61.300 -0.312 0.000 1.357 34 I CB -0.284 37.471 38.000 -0.408 0.000 1.051 34 I HN 0.137 nan 8.210 nan 0.000 0.409 35 R N 0.528 120.875 120.500 -0.254 0.000 2.097 35 R HA -0.197 4.123 4.340 -0.033 0.000 0.236 35 R C 2.511 178.719 176.300 -0.154 0.000 1.135 35 R CA 1.677 57.677 56.100 -0.166 0.000 0.934 35 R CB -0.511 29.708 30.300 -0.134 0.000 0.846 35 R HN 0.366 nan 8.270 nan 0.000 0.431 36 R N -0.264 120.091 120.500 -0.241 0.000 2.094 36 R HA -0.183 4.137 4.340 -0.033 0.000 0.239 36 R C 2.260 178.515 176.300 -0.075 0.000 1.137 36 R CA 1.771 57.746 56.100 -0.208 0.000 0.943 36 R CB -0.288 29.805 30.300 -0.346 0.000 0.850 36 R HN 0.363 nan 8.270 nan 0.000 0.433 37 W N 0.892 122.127 121.300 -0.108 0.000 2.342 37 W HA -0.137 4.501 4.660 -0.035 0.000 0.297 37 W C 2.020 178.474 176.519 -0.108 0.000 1.213 37 W CA 0.859 58.136 57.345 -0.114 0.000 1.251 37 W CB -0.825 28.547 29.460 -0.146 0.000 1.136 37 W HN 0.152 nan 8.180 nan 0.000 0.526 38 L N -0.372 120.903 121.223 0.088 0.000 2.072 38 L HA -0.123 4.197 4.340 -0.033 0.000 0.205 38 L C 2.237 179.120 176.870 0.022 0.000 1.079 38 L CA 1.253 56.105 54.840 0.019 0.000 0.752 38 L CB -0.827 41.212 42.059 -0.033 0.000 0.906 38 L HN -0.091 nan 8.230 nan 0.000 0.436 39 E N 0.077 120.284 120.200 0.012 0.000 2.268 39 E HA -0.200 4.130 4.350 -0.033 0.000 0.195 39 E C 1.845 178.458 176.600 0.022 0.000 0.995 39 E CA 0.670 57.075 56.400 0.009 0.000 0.836 39 E CB 0.087 29.781 29.700 -0.010 0.000 0.763 39 E HN 0.502 nan 8.360 nan 0.000 0.491 40 E N 0.483 120.707 120.200 0.041 0.000 2.347 40 E HA -0.114 4.216 4.350 -0.033 0.000 0.196 40 E C 0.940 177.568 176.600 0.046 0.000 1.008 40 E CA 0.544 56.973 56.400 0.049 0.000 0.852 40 E CB 0.240 29.988 29.700 0.080 0.000 0.783 40 E HN 0.139 nan 8.360 nan 0.000 0.505 41 E N 0.598 120.824 120.200 0.045 0.000 2.499 41 E HA -0.040 4.290 4.350 -0.033 0.000 0.199 41 E C 0.052 176.673 176.600 0.034 0.000 1.016 41 E CA 0.058 56.484 56.400 0.043 0.000 0.933 41 E CB 0.325 30.055 29.700 0.050 0.000 1.050 41 E HN 0.332 nan 8.360 nan 0.000 0.462 42 Q N -0.284 119.534 119.800 0.030 0.000 2.468 42 Q HA -0.221 4.099 4.340 -0.033 0.000 0.256 42 Q C -0.491 175.528 176.000 0.031 0.000 0.984 42 Q CA 0.691 56.511 55.803 0.027 0.000 1.110 42 Q CB -2.462 26.291 28.738 0.026 0.000 1.527 42 Q HN 0.338 nan 8.270 nan 0.000 0.535 43 I N 2.110 122.698 120.570 0.030 0.000 2.452 43 I HA 0.071 4.220 4.170 -0.033 0.000 0.287 43 I C 0.942 177.086 176.117 0.045 0.000 1.079 43 I CA 0.085 61.406 61.300 0.036 0.000 1.387 43 I CB 0.737 38.745 38.000 0.013 0.000 1.404 43 I HN 0.224 nan 8.210 nan 0.000 0.522 44 E N 7.100 127.336 120.200 0.060 0.000 2.417 44 E HA 0.130 4.460 4.350 -0.033 0.000 0.261 44 E C -0.746 175.900 176.600 0.076 0.000 1.000 44 E CA -0.145 56.292 56.400 0.061 0.000 0.919 44 E CB 0.635 30.373 29.700 0.064 0.000 0.955 44 E HN 0.456 nan 8.360 nan 0.000 0.455 45 I N 6.154 126.759 120.570 0.059 0.000 2.321 45 I HA 0.156 4.306 4.170 -0.033 0.000 0.291 45 I C 0.022 176.176 176.117 0.063 0.000 0.998 45 I CA -0.637 60.703 61.300 0.067 0.000 1.227 45 I CB 0.970 38.994 38.000 0.040 0.000 1.368 45 I HN 0.440 nan 8.210 nan 0.000 0.466 46 L N 5.254 126.524 121.223 0.078 0.000 2.397 46 L HA 0.172 4.492 4.340 -0.033 0.000 0.271 46 L C 0.086 176.989 176.870 0.054 0.000 1.148 46 L CA -0.225 54.654 54.840 0.064 0.000 0.825 46 L CB 0.491 42.593 42.059 0.070 0.000 1.117 46 L HN 0.535 nan 8.230 nan 0.000 0.456 47 D N 2.378 122.802 120.400 0.041 0.000 2.339 47 D HA 0.296 4.916 4.640 -0.033 0.000 0.241 47 D C -0.859 175.462 176.300 0.035 0.000 1.183 47 D CA -0.102 53.918 54.000 0.034 0.000 0.859 47 D CB 0.903 41.718 40.800 0.024 0.000 1.067 47 D HN 0.093 nan 8.370 nan 0.000 0.484 48 V N 6.935 126.873 119.914 0.040 0.000 2.320 48 V HA 0.229 4.329 4.120 -0.033 0.000 0.268 48 V C -1.559 174.557 176.094 0.035 0.000 1.021 48 V CA -1.137 61.187 62.300 0.041 0.000 0.813 48 V CB 1.222 33.078 31.823 0.055 0.000 1.054 48 V HN 0.487 nan 8.190 nan 0.000 0.444 49 P HA -0.163 nan 4.420 nan 0.000 0.217 49 P C 1.567 178.877 177.300 0.016 0.000 1.150 49 P CA 1.030 64.140 63.100 0.017 0.000 0.832 49 P CB 0.422 32.129 31.700 0.011 0.000 0.787 50 Q N -0.901 118.909 119.800 0.017 0.000 2.224 50 Q HA -0.088 4.232 4.340 -0.033 0.000 0.203 50 Q C -0.001 176.012 176.000 0.021 0.000 0.970 50 Q CA 0.596 56.406 55.803 0.011 0.000 0.865 50 Q CB -0.269 28.476 28.738 0.011 0.000 0.922 50 Q HN 0.108 nan 8.270 nan 0.000 0.445 51 L N 1.904 123.154 121.223 0.045 0.000 2.385 51 L HA 0.076 4.395 4.340 -0.033 0.000 0.285 51 L C 0.991 177.901 176.870 0.065 0.000 1.125 51 L CA 0.766 55.650 54.840 0.074 0.000 0.890 51 L CB 0.805 42.923 42.059 0.098 0.000 1.251 51 L HN 0.078 nan 8.230 nan 0.000 0.445 52 K N 1.401 121.834 120.400 0.054 0.000 2.026 52 K HA -0.070 4.230 4.320 -0.033 0.000 0.208 52 K C 0.560 177.203 176.600 0.072 0.000 1.048 52 K CA 1.363 57.676 56.287 0.044 0.000 0.929 52 K CB 0.282 32.792 32.500 0.018 0.000 0.713 52 K HN 0.690 nan 8.250 nan 0.000 0.439 53 T N -2.244 112.386 114.554 0.126 0.000 2.932 53 T HA 0.662 4.992 4.350 -0.033 0.000 0.289 53 T C -0.042 174.749 174.700 0.151 0.000 1.039 53 T CA -0.314 61.865 62.100 0.132 0.000 1.024 53 T CB 1.940 70.904 68.868 0.161 0.000 1.090 53 T HN 0.429 nan 8.240 nan 0.000 0.496 54 G N -0.148 108.732 108.800 0.134 0.000 2.650 54 G HA2 0.286 4.226 3.960 -0.033 0.000 0.686 54 G HA3 0.286 4.226 3.960 -0.033 0.000 0.686 54 G C -1.306 173.684 174.900 0.150 0.000 1.205 54 G CA -0.553 44.646 45.100 0.165 0.000 0.781 54 G HN 1.374 nan 8.290 nan 0.000 0.648 55 V N 2.753 122.797 119.914 0.216 0.000 2.577 55 V HA 0.632 4.731 4.120 -0.033 0.000 0.303 55 V C -0.034 176.251 176.094 0.318 0.000 1.042 55 V CA -1.053 61.369 62.300 0.203 0.000 0.872 55 V CB 1.801 33.678 31.823 0.091 0.000 0.998 55 V HN 0.772 nan 8.190 nan 0.000 0.423 56 I N 3.911 124.612 120.570 0.219 0.000 2.354 56 I HA 0.820 4.970 4.170 -0.033 0.000 0.292 56 I C 0.365 176.613 176.117 0.219 0.000 0.989 56 I CA -0.326 61.101 61.300 0.212 0.000 1.188 56 I CB 1.332 39.409 38.000 0.129 0.000 1.342 56 I HN 0.751 nan 8.210 nan 0.000 0.457 57 A N 5.499 128.497 122.820 0.297 0.000 2.430 57 A HA 0.847 5.147 4.320 -0.033 0.000 0.300 57 A C -0.773 177.009 177.584 0.330 0.000 1.124 57 A CA -0.556 51.657 52.037 0.293 0.000 0.766 57 A CB 2.422 21.618 19.000 0.326 0.000 1.328 57 A HN 0.724 nan 8.150 nan 0.000 0.424 58 E N 0.175 120.539 120.200 0.274 0.000 2.331 58 E HA 0.653 4.983 4.350 -0.033 0.000 0.275 58 E C -1.935 174.809 176.600 0.240 0.000 0.895 58 E CA -0.437 56.105 56.400 0.237 0.000 0.753 58 E CB 1.733 31.509 29.700 0.128 0.000 1.216 58 E HN 0.542 nan 8.360 nan 0.000 0.434 59 I N 3.691 124.410 120.570 0.249 0.000 2.468 59 I HA 0.303 4.453 4.170 -0.033 0.000 0.284 59 I C -0.591 175.593 176.117 0.112 0.000 1.038 59 I CA -0.689 60.727 61.300 0.195 0.000 1.083 59 I CB 1.730 39.898 38.000 0.280 0.000 1.223 59 I HN 0.263 nan 8.210 nan 0.000 0.443 60 K N 3.917 124.364 120.400 0.078 0.000 2.205 60 K HA 0.488 4.788 4.320 -0.033 0.000 0.279 60 K C 0.551 177.177 176.600 0.043 0.000 1.027 60 K CA -0.344 55.973 56.287 0.050 0.000 0.932 60 K CB 1.468 33.992 32.500 0.041 0.000 1.032 60 K HN 0.733 nan 8.250 nan 0.000 0.466 61 G N 1.181 109.999 108.800 0.030 0.000 2.653 61 G HA2 0.011 3.951 3.960 -0.033 0.000 0.265 61 G HA3 0.011 3.951 3.960 -0.033 0.000 0.265 61 G C 0.296 175.207 174.900 0.019 0.000 1.237 61 G CA -0.409 44.704 45.100 0.022 0.000 0.946 61 G HN 0.654 nan 8.290 nan 0.000 0.522 62 R N -0.714 119.794 120.500 0.014 0.000 2.276 62 R HA 0.105 4.425 4.340 -0.033 0.000 0.196 62 R C 0.250 176.556 176.300 0.009 0.000 0.961 62 R CA 0.421 56.528 56.100 0.012 0.000 1.024 62 R CB 0.293 30.599 30.300 0.009 0.000 0.940 62 R HN 0.555 nan 8.270 nan 0.000 0.480 63 E N 0.666 120.871 120.200 0.008 0.000 2.195 63 E HA 0.093 4.423 4.350 -0.033 0.000 0.271 63 E C -1.122 175.484 176.600 0.009 0.000 0.923 63 E CA -0.749 55.655 56.400 0.008 0.000 0.790 63 E CB 1.514 31.217 29.700 0.005 0.000 1.155 63 E HN -0.065 nan 8.360 nan 0.000 0.402 64 D N 0.973 121.378 120.400 0.009 0.000 2.382 64 D HA 0.347 4.967 4.640 -0.033 0.000 0.240 64 D C -0.032 176.274 176.300 0.010 0.000 1.146 64 D CA 0.718 54.724 54.000 0.010 0.000 0.897 64 D CB 1.202 42.008 40.800 0.010 0.000 1.197 64 D HN 0.591 nan 8.370 nan 0.000 0.432 65 G N 1.743 110.550 108.800 0.011 0.000 2.325 65 G HA2 0.267 4.207 3.960 -0.033 0.000 0.295 65 G HA3 0.267 4.207 3.960 -0.033 0.000 0.295 65 G C -2.855 172.053 174.900 0.013 0.000 1.274 65 G CA -0.790 44.317 45.100 0.012 0.000 0.857 65 G HN 0.434 nan 8.290 nan 0.000 0.499 66 P HA 0.468 nan 4.420 nan 0.000 0.272 66 P C -0.552 176.755 177.300 0.010 0.000 1.240 66 P CA -0.200 62.912 63.100 0.021 0.000 0.791 66 P CB 1.293 33.016 31.700 0.038 0.000 0.978 67 V N 2.678 122.595 119.914 0.004 0.000 2.417 67 V HA 0.392 4.492 4.120 -0.033 0.000 0.291 67 V C 0.584 176.664 176.094 -0.023 0.000 1.024 67 V CA -0.558 61.733 62.300 -0.015 0.000 0.861 67 V CB 0.943 32.754 31.823 -0.020 0.000 0.985 67 V HN 0.454 nan 8.190 nan 0.000 0.436 68 I N 2.059 122.605 120.570 -0.040 0.000 2.797 68 I HA 1.030 5.180 4.170 -0.033 0.000 0.307 68 I C -0.110 175.939 176.117 -0.112 0.000 1.033 68 I CA -0.811 60.468 61.300 -0.036 0.000 1.071 68 I CB 2.215 40.250 38.000 0.059 0.000 1.255 68 I HN 0.575 nan 8.210 nan 0.000 0.445 69 A N 5.766 128.513 122.820 -0.121 0.000 2.340 69 A HA 0.863 5.163 4.320 -0.033 0.000 0.331 69 A C -0.743 176.757 177.584 -0.140 0.000 1.140 69 A CA -0.700 51.213 52.037 -0.206 0.000 0.801 69 A CB 1.062 19.911 19.000 -0.252 0.000 1.234 69 A HN 0.724 nan 8.150 nan 0.000 0.469 70 I N 2.230 122.635 120.570 -0.276 0.000 2.418 70 I HA 0.428 4.578 4.170 -0.033 0.000 0.287 70 I C -0.011 175.965 176.117 -0.235 0.000 1.008 70 I CA -0.657 60.529 61.300 -0.191 0.000 1.104 70 I CB 1.599 39.443 38.000 -0.259 0.000 1.264 70 I HN 0.625 nan 8.210 nan 0.000 0.438 71 R N 5.343 125.750 120.500 -0.155 0.000 2.514 71 R HA 0.871 5.191 4.340 -0.033 0.000 0.301 71 R C -1.544 174.635 176.300 -0.202 0.000 0.962 71 R CA -0.418 55.590 56.100 -0.154 0.000 0.882 71 R CB 2.028 32.347 30.300 0.031 0.000 1.143 71 R HN 0.750 nan 8.270 nan 0.000 0.452 72 A N 3.018 125.694 122.820 -0.240 0.000 2.401 72 A HA 0.507 4.807 4.320 -0.033 0.000 0.310 72 A C -1.359 176.235 177.584 0.017 0.000 1.075 72 A CA -0.849 51.111 52.037 -0.129 0.000 0.746 72 A CB 1.344 20.295 19.000 -0.082 0.000 1.277 72 A HN 0.774 nan 8.150 nan 0.000 0.425 73 D N 0.276 120.683 120.400 0.011 0.000 2.193 73 D HA 0.459 5.079 4.640 -0.033 0.000 0.249 73 D C 0.606 177.012 176.300 0.178 0.000 1.034 73 D CA -0.412 53.616 54.000 0.046 0.000 0.902 73 D CB 1.074 41.789 40.800 -0.143 0.000 1.182 73 D HN 0.534 nan 8.370 nan 0.000 0.436 74 I N -2.802 117.940 120.570 0.288 0.000 4.327 74 I HA 0.200 4.350 4.170 -0.033 0.000 0.331 74 I C -0.546 175.802 176.117 0.384 0.000 1.348 74 I CA -0.512 60.987 61.300 0.333 0.000 1.152 74 I CB 0.289 38.446 38.000 0.261 0.000 1.151 74 I HN 0.151 nan 8.210 nan 0.000 0.410 75 D N 2.701 123.310 120.400 0.347 0.000 2.283 75 D HA 0.561 5.181 4.640 -0.033 0.000 0.248 75 D C 0.023 176.300 176.300 -0.039 0.000 1.072 75 D CA -0.290 53.789 54.000 0.133 0.000 0.929 75 D CB 2.182 42.993 40.800 0.019 0.000 1.182 75 D HN 0.246 nan 8.370 nan 0.000 0.433 76 A N 1.170 123.816 122.820 -0.290 0.000 2.624 76 A HA 0.746 5.046 4.320 -0.033 0.000 0.267 76 A C -0.433 176.928 177.584 -0.371 0.000 1.282 76 A CA -0.799 50.913 52.037 -0.540 0.000 0.934 76 A CB 0.558 19.044 19.000 -0.857 0.000 1.510 76 A HN 0.564 nan 8.150 nan 0.000 0.477 77 L N -0.257 120.748 121.223 -0.363 0.000 2.370 77 L HA 0.455 4.775 4.340 -0.033 0.000 0.266 77 L C -2.240 174.507 176.870 -0.206 0.000 1.002 77 L CA -1.841 52.826 54.840 -0.288 0.000 0.818 77 L CB 2.638 44.463 42.059 -0.389 0.000 1.325 77 L HN 0.454 nan 8.230 nan 0.000 0.418 78 P HA 0.220 nan 4.420 nan 0.000 0.230 78 P C -0.811 176.431 177.300 -0.097 0.000 1.791 78 P CA 0.419 63.455 63.100 -0.106 0.000 1.020 78 P CB -0.435 31.220 31.700 -0.075 0.000 1.977 79 I N 0.535 121.037 120.570 -0.113 0.000 2.582 79 I HA 0.262 4.412 4.170 -0.033 0.000 0.292 79 I C 0.156 176.221 176.117 -0.086 0.000 1.066 79 I CA -1.279 59.964 61.300 -0.095 0.000 1.053 79 I CB 2.548 40.484 38.000 -0.106 0.000 1.241 79 I HN -0.077 nan 8.210 nan 0.000 0.421 80 Q N 4.953 124.712 119.800 -0.069 0.000 2.296 80 Q HA 0.114 4.434 4.340 -0.033 0.000 0.262 80 Q C -0.328 175.642 176.000 -0.052 0.000 0.981 80 Q CA 0.181 55.949 55.803 -0.059 0.000 0.905 80 Q CB 0.820 29.529 28.738 -0.049 0.000 1.186 80 Q HN 0.507 nan 8.270 nan 0.000 0.399 81 E N 2.899 123.072 120.200 -0.044 0.000 2.324 81 E HA -0.015 4.315 4.350 -0.033 0.000 0.271 81 E C -0.583 176.009 176.600 -0.013 0.000 1.028 81 E CA 0.244 56.633 56.400 -0.018 0.000 0.890 81 E CB 0.518 30.208 29.700 -0.016 0.000 1.004 81 E HN 0.659 nan 8.360 nan 0.000 0.431 82 Q N 2.833 122.635 119.800 0.004 0.000 2.182 82 Q HA 0.073 4.393 4.340 -0.033 0.000 0.305 82 Q C 0.516 176.526 176.000 0.016 0.000 0.880 82 Q CA 0.022 55.826 55.803 0.002 0.000 1.131 82 Q CB 0.956 29.691 28.738 -0.006 0.000 1.237 82 Q HN 0.726 nan 8.270 nan 0.000 0.447 83 T N -3.156 111.403 114.554 0.008 0.000 3.031 83 T HA -0.002 4.328 4.350 -0.033 0.000 0.254 83 T C 0.899 175.563 174.700 -0.060 0.000 1.060 83 T CA 0.330 62.421 62.100 -0.015 0.000 1.135 83 T CB 0.104 68.956 68.868 -0.026 0.000 0.896 83 T HN 0.276 nan 8.240 nan 0.000 0.472 84 N N 1.084 119.743 118.700 -0.068 0.000 2.782 84 N HA -0.112 4.608 4.740 -0.033 0.000 0.251 84 N C -0.518 174.912 175.510 -0.134 0.000 1.101 84 N CA 0.409 53.410 53.050 -0.080 0.000 0.764 84 N CB -2.098 36.358 38.487 -0.052 0.000 1.122 84 N HN 0.517 nan 8.380 nan 0.000 0.561 85 L N 0.680 121.762 121.223 -0.235 0.000 2.452 85 L HA 0.134 4.454 4.340 -0.033 0.000 0.267 85 L C -0.596 176.060 176.870 -0.356 0.000 1.188 85 L CA -1.320 53.266 54.840 -0.424 0.000 0.821 85 L CB 0.249 41.751 42.059 -0.928 0.000 1.102 85 L HN -0.154 nan 8.230 nan 0.000 0.470 86 P HA -0.162 nan 4.420 nan 0.000 0.218 86 P C 0.594 177.899 177.300 0.008 0.000 1.149 86 P CA 1.289 64.360 63.100 -0.047 0.000 0.817 86 P CB 0.034 31.784 31.700 0.082 0.000 0.785 87 F N -2.598 117.361 119.950 0.014 0.000 2.660 87 F HA 0.665 5.172 4.527 -0.035 0.000 0.297 87 F C 0.670 176.562 175.800 0.153 0.000 1.132 87 F CA -1.673 56.353 58.000 0.044 0.000 1.372 87 F CB -1.153 37.857 39.000 0.016 0.000 1.003 87 F HN -0.207 nan 8.300 nan 0.000 0.524 88 A N 0.709 123.466 122.820 -0.105 0.000 2.466 88 A HA 0.274 4.574 4.320 -0.033 0.000 0.238 88 A C 0.816 178.415 177.584 0.024 0.000 1.074 88 A CA 0.105 52.148 52.037 0.010 0.000 0.774 88 A CB -0.126 18.831 19.000 -0.071 0.000 1.015 88 A HN 0.489 nan 8.150 nan 0.000 0.498 89 S N 0.403 116.080 115.700 -0.038 0.000 2.593 89 S HA -0.006 4.444 4.470 -0.033 0.000 0.300 89 S C 1.043 175.599 174.600 -0.074 0.000 1.267 89 S CA 0.098 58.242 58.200 -0.093 0.000 1.065 89 S CB 0.146 63.270 63.200 -0.126 0.000 0.807 89 S HN 0.580 nan 8.310 nan 0.000 0.499 90 K N 3.152 123.494 120.400 -0.096 0.000 2.361 90 K HA 0.098 4.398 4.320 -0.033 0.000 0.196 90 K C 0.041 176.629 176.600 -0.020 0.000 1.039 90 K CA 0.365 56.620 56.287 -0.053 0.000 1.001 90 K CB 0.108 32.576 32.500 -0.052 0.000 0.795 90 K HN 0.514 nan 8.250 nan 0.000 0.495 91 V N 3.612 123.510 119.914 -0.027 0.000 2.353 91 V HA 0.067 4.167 4.120 -0.033 0.000 0.264 91 V C -0.369 175.702 176.094 -0.038 0.000 1.049 91 V CA -0.856 61.433 62.300 -0.019 0.000 0.896 91 V CB 0.684 32.498 31.823 -0.015 0.000 1.025 91 V HN 0.050 nan 8.190 nan 0.000 0.475 92 D N 4.257 124.639 120.400 -0.029 0.000 2.450 92 D HA 0.411 5.031 4.640 -0.033 0.000 0.247 92 D C 1.196 177.472 176.300 -0.041 0.000 1.162 92 D CA 1.675 55.654 54.000 -0.034 0.000 0.879 92 D CB 1.103 41.888 40.800 -0.025 0.000 1.163 92 D HN 0.924 nan 8.370 nan 0.000 0.472 93 G N 1.541 110.311 108.800 -0.050 0.000 2.132 93 G HA2 -0.216 3.724 3.960 -0.033 0.000 0.234 93 G HA3 -0.216 3.724 3.960 -0.033 0.000 0.234 93 G C 0.487 175.343 174.900 -0.074 0.000 0.989 93 G CA 0.377 45.444 45.100 -0.056 0.000 0.676 93 G HN 0.627 nan 8.290 nan 0.000 0.522 97 A N 0.149 122.897 122.820 -0.119 0.000 2.251 97 A HA 0.101 4.401 4.320 -0.033 0.000 0.209 97 A C 1.725 178.875 177.584 -0.723 0.000 1.187 97 A CA 0.619 52.538 52.037 -0.197 0.000 0.823 97 A CB 0.010 18.919 19.000 -0.153 0.000 0.846 97 A HN 0.509 nan 8.150 nan 0.000 0.486 98 C N -1.637 117.334 119.300 -0.548 0.000 3.491 98 C HA 0.482 4.922 4.460 -0.033 0.000 0.298 98 C C 1.670 176.592 174.990 -0.113 0.000 1.424 98 C CA 0.510 59.269 59.018 -0.433 0.000 1.772 98 C CB -1.107 26.482 27.740 -0.251 0.000 2.447 98 C HN 1.221 nan 8.230 nan 0.000 0.670 99 G N 0.883 109.712 108.800 0.049 0.000 2.176 99 G HA2 -0.252 3.688 3.960 -0.033 0.000 0.252 99 G HA3 -0.252 3.688 3.960 -0.033 0.000 0.252 99 G C 0.446 175.276 174.900 -0.117 0.000 1.024 99 G CA 0.757 45.994 45.100 0.228 0.000 0.755 99 G HN 0.779 nan 8.290 nan 0.000 0.507 100 H N 0.142 119.133 119.070 -0.130 0.000 2.462 100 H HA -0.082 4.459 4.556 -0.025 0.000 0.292 100 H C 2.436 177.671 175.328 -0.156 0.000 1.049 100 H CA 0.975 56.982 56.048 -0.068 0.000 1.334 100 H CB 0.264 30.156 29.762 0.216 0.000 1.404 100 H HN 0.655 nan 8.280 nan 0.000 0.544 101 D N 1.043 121.251 120.400 -0.320 0.000 2.144 101 D HA -0.216 4.404 4.640 -0.033 0.000 0.199 101 D C 2.052 178.331 176.300 -0.034 0.000 0.984 101 D CA 0.733 54.547 54.000 -0.310 0.000 0.834 101 D CB -0.973 39.601 40.800 -0.376 0.000 0.955 101 D HN 0.351 nan 8.370 nan 0.000 0.465 102 F N 1.484 121.357 119.950 -0.128 0.000 2.113 102 F HA -0.090 4.415 4.527 -0.036 0.000 0.297 102 F C 2.324 178.118 175.800 -0.010 0.000 1.103 102 F CA 1.509 59.462 58.000 -0.078 0.000 1.248 102 F CB -0.530 38.432 39.000 -0.063 0.000 0.999 102 F HN -0.036 nan 8.300 nan 0.000 0.475 103 H N -0.896 118.110 119.070 -0.107 0.000 2.319 103 H HA -0.157 4.378 4.556 -0.034 0.000 0.299 103 H C 2.127 177.352 175.328 -0.172 0.000 1.092 103 H CA 1.675 57.575 56.048 -0.247 0.000 1.302 103 H CB -0.566 29.102 29.762 -0.157 0.000 1.373 103 H HN 0.252 nan 8.280 nan 0.000 0.497 104 T N 0.527 115.139 114.554 0.097 0.000 2.674 104 T HA -0.158 4.171 4.350 -0.033 0.000 0.265 104 T C 2.408 177.176 174.700 0.112 0.000 1.039 104 T CA 1.113 63.342 62.100 0.214 0.000 1.150 104 T CB -0.481 68.515 68.868 0.214 0.000 0.864 104 T HN 0.488 nan 8.240 nan 0.000 0.427 105 A N 1.347 124.142 122.820 -0.042 0.000 1.933 105 A HA -0.102 4.198 4.320 -0.033 0.000 0.218 105 A C 2.603 180.093 177.584 -0.156 0.000 1.175 105 A CA 1.963 53.915 52.037 -0.141 0.000 0.628 105 A CB -0.838 18.047 19.000 -0.192 0.000 0.814 105 A HN 0.439 nan 8.150 nan 0.000 0.444 106 S N -0.159 115.400 115.700 -0.235 0.000 2.355 106 S HA -0.090 4.360 4.470 -0.033 0.000 0.222 106 S C 1.771 176.335 174.600 -0.061 0.000 1.031 106 S CA 1.364 59.432 58.200 -0.220 0.000 0.993 106 S CB -0.291 62.626 63.200 -0.471 0.000 0.859 106 S HN 0.475 nan 8.310 nan 0.000 0.453 107 I N 1.645 122.195 120.570 -0.033 0.000 2.353 107 I HA -0.032 4.118 4.170 -0.033 0.000 0.248 107 I C 2.074 178.266 176.117 0.125 0.000 1.119 107 I CA 0.835 62.159 61.300 0.040 0.000 1.417 107 I CB -1.290 36.672 38.000 -0.064 0.000 1.078 107 I HN 0.262 nan 8.210 nan 0.000 0.421 108 I N 0.960 121.650 120.570 0.201 0.000 2.208 108 I HA -0.245 3.905 4.170 -0.033 0.000 0.245 108 I C 2.687 178.803 176.117 -0.001 0.000 1.097 108 I CA 1.586 62.926 61.300 0.067 0.000 1.363 108 I CB -0.872 37.113 38.000 -0.026 0.000 1.051 108 I HN 0.235 nan 8.210 nan 0.000 0.413 109 G N 0.254 109.065 108.800 0.019 0.000 2.459 109 G HA2 -0.264 3.676 3.960 -0.033 0.000 0.217 109 G HA3 -0.264 3.676 3.960 -0.033 0.000 0.217 109 G C 1.637 176.666 174.900 0.216 0.000 1.183 109 G CA 1.524 46.717 45.100 0.155 0.000 0.776 109 G HN 0.283 nan 8.290 nan 0.000 0.552 110 T N 1.710 116.356 114.554 0.154 0.000 2.665 110 T HA 0.083 4.413 4.350 -0.033 0.000 0.268 110 T C 1.867 176.643 174.700 0.126 0.000 1.035 110 T CA 1.012 63.225 62.100 0.188 0.000 1.151 110 T CB -0.472 68.564 68.868 0.279 0.000 0.862 110 T HN 0.559 nan 8.240 nan 0.000 0.438 114 L N 1.101 122.358 121.223 0.057 0.000 2.191 114 L HA -0.140 4.180 4.340 -0.033 0.000 0.212 114 L C 2.014 178.924 176.870 0.068 0.000 1.103 114 L CA 1.583 56.473 54.840 0.082 0.000 0.769 114 L CB -0.431 41.737 42.059 0.181 0.000 0.908 114 L HN 0.403 nan 8.230 nan 0.000 0.438 115 N N 0.083 118.816 118.700 0.055 0.000 2.149 115 N HA -0.214 4.506 4.740 -0.033 0.000 0.188 115 N C 1.578 177.103 175.510 0.025 0.000 1.019 115 N CA 1.238 54.314 53.050 0.044 0.000 0.857 115 N CB 0.128 38.636 38.487 0.035 0.000 0.997 115 N HN 0.247 nan 8.380 nan 0.000 0.426 116 Q N -0.466 119.338 119.800 0.005 0.000 2.246 116 Q HA 0.178 4.498 4.340 -0.033 0.000 0.202 116 Q C 0.178 176.171 176.000 -0.011 0.000 0.883 116 Q CA 0.183 55.980 55.803 -0.010 0.000 0.952 116 Q CB 0.683 29.401 28.738 -0.034 0.000 1.078 116 Q HN 0.410 nan 8.270 nan 0.000 0.493 117 R N -0.207 120.293 120.500 0.001 0.000 2.659 117 R HA 0.286 4.606 4.340 -0.033 0.000 0.418 117 R C 1.038 177.344 176.300 0.009 0.000 1.076 117 R CA -0.175 55.925 56.100 -0.001 0.000 1.093 117 R CB 0.581 30.878 30.300 -0.006 0.000 1.400 117 R HN 0.069 nan 8.270 nan 0.000 0.583 118 R N 0.673 121.183 120.500 0.017 0.000 2.127 118 R HA -0.083 4.237 4.340 -0.033 0.000 0.238 118 R C 2.019 178.327 176.300 0.012 0.000 1.134 118 R CA 1.757 57.870 56.100 0.022 0.000 0.975 118 R CB -0.100 30.215 30.300 0.026 0.000 0.865 118 R HN 0.134 nan 8.270 nan 0.000 0.447 119 A N 0.862 123.686 122.820 0.005 0.000 2.066 119 A HA -0.124 4.176 4.320 -0.033 0.000 0.218 119 A C 1.596 179.179 177.584 -0.003 0.000 1.157 119 A CA 1.032 53.070 52.037 0.001 0.000 0.670 119 A CB -0.076 18.922 19.000 -0.002 0.000 0.804 119 A HN 0.311 nan 8.150 nan 0.000 0.453 120 E N -0.571 119.625 120.200 -0.006 0.000 2.318 120 E HA 0.129 4.459 4.350 -0.033 0.000 0.193 120 E C -0.354 176.239 176.600 -0.012 0.000 0.998 120 E CA -0.177 56.216 56.400 -0.012 0.000 0.859 120 E CB -0.001 29.688 29.700 -0.019 0.000 0.812 120 E HN 0.518 nan 8.360 nan 0.000 0.492 121 L N 2.067 123.287 121.223 -0.005 0.000 2.315 121 L HA 0.139 4.459 4.340 -0.033 0.000 0.283 121 L C 0.088 176.956 176.870 -0.003 0.000 1.089 121 L CA -0.216 54.621 54.840 -0.005 0.000 0.833 121 L CB 0.477 42.540 42.059 0.007 0.000 1.170 121 L HN -0.284 nan 8.230 nan 0.000 0.442 122 K N 3.360 123.756 120.400 -0.007 0.000 2.518 122 K HA 0.516 4.816 4.320 -0.033 0.000 0.244 122 K C 0.325 176.926 176.600 0.002 0.000 1.232 122 K CA 0.022 56.308 56.287 -0.001 0.000 1.189 122 K CB 0.483 32.981 32.500 -0.002 0.000 1.737 122 K HN 0.799 nan 8.250 nan 0.000 0.333 123 G N -0.915 107.887 108.800 0.004 0.000 2.260 123 G HA2 -0.064 3.876 3.960 -0.033 0.000 0.250 123 G HA3 -0.064 3.876 3.960 -0.033 0.000 0.250 123 G C -1.111 173.791 174.900 0.003 0.000 1.340 123 G CA -0.950 44.153 45.100 0.005 0.000 1.056 123 G HN 0.130 nan 8.290 nan 0.000 0.471 124 T N -0.183 114.369 114.554 -0.004 0.000 2.893 124 T HA 0.643 4.973 4.350 -0.033 0.000 0.291 124 T C -0.684 173.989 174.700 -0.045 0.000 1.028 124 T CA -0.329 61.767 62.100 -0.008 0.000 0.995 124 T CB 1.987 70.855 68.868 0.001 0.000 1.051 124 T HN 0.978 nan 8.240 nan 0.000 0.470 125 V N 3.064 122.938 119.914 -0.066 0.000 2.409 125 V HA 0.546 4.646 4.120 -0.033 0.000 0.291 125 V C 0.067 175.991 176.094 -0.282 0.000 1.020 125 V CA -0.889 61.279 62.300 -0.221 0.000 0.848 125 V CB 1.529 33.170 31.823 -0.304 0.000 0.990 125 V HN 0.674 nan 8.190 nan 0.000 0.430 126 R N 3.509 123.812 120.500 -0.328 0.000 2.346 126 R HA 0.615 4.935 4.340 -0.033 0.000 0.311 126 R C -1.571 174.488 176.300 -0.403 0.000 0.983 126 R CA -0.478 55.490 56.100 -0.220 0.000 0.880 126 R CB 1.017 31.251 30.300 -0.111 0.000 1.100 126 R HN 0.551 nan 8.270 nan 0.000 0.453 127 F N 5.320 125.242 119.950 -0.046 0.000 2.411 127 F HA 0.432 4.938 4.527 -0.035 0.000 0.352 127 F C 0.095 175.768 175.800 -0.212 0.000 1.123 127 F CA -0.641 57.258 58.000 -0.167 0.000 1.044 127 F CB 1.338 40.290 39.000 -0.080 0.000 1.135 127 F HN 0.261 nan 8.300 nan 0.000 0.461 128 I N 4.619 125.054 120.570 -0.225 0.000 2.359 128 I HA 0.257 4.407 4.170 -0.033 0.000 0.284 128 I C -1.079 174.878 176.117 -0.266 0.000 1.018 128 I CA -0.459 60.751 61.300 -0.151 0.000 1.173 128 I CB 0.700 38.609 38.000 -0.152 0.000 1.326 128 I HN 0.395 nan 8.210 nan 0.000 0.462 129 F N 5.130 125.143 119.950 0.104 0.000 2.334 129 F HA 0.309 4.815 4.527 -0.036 0.000 0.365 129 F C 0.667 176.528 175.800 0.103 0.000 1.124 129 F CA -0.380 57.679 58.000 0.098 0.000 1.166 129 F CB 0.655 39.711 39.000 0.093 0.000 1.355 129 F HN 0.468 nan 8.300 nan 0.000 0.532 130 Q N 6.434 126.360 119.800 0.209 0.000 2.278 130 Q HA 0.348 4.668 4.340 -0.033 0.000 0.257 130 Q C -2.589 173.499 176.000 0.146 0.000 0.928 130 Q CA -2.082 53.828 55.803 0.177 0.000 0.932 130 Q CB 1.879 30.731 28.738 0.189 0.000 1.221 130 Q HN 0.218 nan 8.270 nan 0.000 0.434 131 P HA 0.123 nan 4.420 nan 0.000 0.278 131 P C -0.811 176.379 177.300 -0.184 0.000 1.266 131 P CA 0.307 63.404 63.100 -0.005 0.000 0.807 131 P CB 0.769 32.483 31.700 0.023 0.000 1.094 132 A N 0.036 122.663 122.820 -0.321 0.000 2.791 132 A HA -0.202 4.097 4.320 -0.033 0.000 0.292 132 A C 1.547 178.999 177.584 -0.220 0.000 1.487 132 A CA 1.053 52.792 52.037 -0.497 0.000 0.760 132 A CB -2.379 15.781 19.000 -1.400 0.000 1.031 132 A HN 0.654 nan 8.150 nan 0.000 0.503 133 E N 0.208 120.392 120.200 -0.026 0.000 2.072 133 E HA -0.178 4.152 4.350 -0.033 0.000 0.191 133 E C 1.636 178.283 176.600 0.078 0.000 0.985 133 E CA 1.433 57.873 56.400 0.066 0.000 0.801 133 E CB -0.073 29.752 29.700 0.209 0.000 0.750 133 E HN 0.773 nan 8.360 nan 0.000 0.452 134 E N 0.496 120.749 120.200 0.088 0.000 2.204 134 E HA -0.157 4.173 4.350 -0.033 0.000 0.195 134 E C 2.024 178.670 176.600 0.077 0.000 0.990 134 E CA 1.058 57.508 56.400 0.082 0.000 0.821 134 E CB -0.203 29.496 29.700 -0.002 0.000 0.750 134 E HN 0.546 nan 8.360 nan 0.000 0.477 135 I N -3.432 117.151 120.570 0.022 0.000 3.914 135 I HA 0.459 4.609 4.170 -0.033 0.000 0.333 135 I C 0.660 176.792 176.117 0.025 0.000 1.449 135 I CA -0.065 61.277 61.300 0.069 0.000 1.135 135 I CB 0.248 38.271 38.000 0.039 0.000 1.073 135 I HN -0.154 nan 8.210 nan 0.000 0.401 136 A N 1.481 124.269 122.820 -0.053 0.000 2.704 136 A HA -0.167 4.133 4.320 -0.033 0.000 0.299 136 A C 1.400 178.842 177.584 -0.237 0.000 1.507 136 A CA 1.180 53.084 52.037 -0.222 0.000 0.776 136 A CB -1.726 16.956 19.000 -0.529 0.000 1.027 136 A HN 1.047 nan 8.150 nan 0.000 0.475 137 A N -1.531 121.210 122.820 -0.132 0.000 2.226 137 A HA 0.553 4.853 4.320 -0.033 0.000 0.207 137 A C 2.095 179.706 177.584 0.045 0.000 1.293 137 A CA 1.282 53.310 52.037 -0.014 0.000 0.968 137 A CB -0.470 18.628 19.000 0.163 0.000 1.044 137 A HN 1.662 nan 8.150 nan 0.000 0.493 138 G N 0.171 108.919 108.800 -0.086 0.000 2.394 138 G HA2 0.112 4.052 3.960 -0.033 0.000 0.215 138 G HA3 0.112 4.052 3.960 -0.033 0.000 0.215 138 G C 1.655 176.565 174.900 0.017 0.000 1.165 138 G CA 1.265 46.353 45.100 -0.020 0.000 0.784 138 G HN 0.704 nan 8.290 nan 0.000 0.535 139 A N 0.664 123.419 122.820 -0.108 0.000 1.933 139 A HA -0.025 4.275 4.320 -0.033 0.000 0.218 139 A C 2.295 179.727 177.584 -0.254 0.000 1.175 139 A CA 1.838 53.688 52.037 -0.311 0.000 0.628 139 A CB -0.429 18.114 19.000 -0.763 0.000 0.814 139 A HN 0.363 nan 8.150 nan 0.000 0.444 140 R N -0.526 119.873 120.500 -0.167 0.000 2.096 140 R HA -0.123 4.197 4.340 -0.033 0.000 0.235 140 R C 1.863 178.160 176.300 -0.006 0.000 1.127 140 R CA 1.437 57.481 56.100 -0.094 0.000 0.968 140 R CB -0.094 30.159 30.300 -0.078 0.000 0.861 140 R HN 0.264 nan 8.270 nan 0.000 0.440 141 K N 0.096 120.530 120.400 0.058 0.000 2.057 141 K HA -0.064 4.236 4.320 -0.033 0.000 0.206 141 K C 2.053 178.709 176.600 0.094 0.000 1.050 141 K CA 1.017 57.362 56.287 0.096 0.000 0.935 141 K CB -0.384 32.231 32.500 0.193 0.000 0.715 141 K HN 0.094 nan 8.250 nan 0.000 0.439 142 V N 1.917 121.904 119.914 0.122 0.000 2.332 142 V HA -0.225 3.875 4.120 -0.033 0.000 0.248 142 V C 2.444 178.615 176.094 0.128 0.000 1.055 142 V CA 1.472 63.863 62.300 0.152 0.000 1.038 142 V CB -0.417 31.558 31.823 0.254 0.000 0.651 142 V HN 0.185 nan 8.190 nan 0.000 0.450 143 L N -0.575 120.713 121.223 0.109 0.000 2.093 143 L HA -0.167 4.153 4.340 -0.033 0.000 0.208 143 L C 2.494 179.388 176.870 0.040 0.000 1.085 143 L CA 1.555 56.439 54.840 0.073 0.000 0.755 143 L CB -0.460 41.612 42.059 0.022 0.000 0.904 143 L HN 0.344 nan 8.230 nan 0.000 0.435 144 E N -0.217 120.001 120.200 0.030 0.000 2.274 144 E HA -0.116 4.214 4.350 -0.033 0.000 0.194 144 E C 1.933 178.548 176.600 0.025 0.000 0.996 144 E CA 0.807 57.219 56.400 0.020 0.000 0.840 144 E CB -0.021 29.687 29.700 0.013 0.000 0.772 144 E HN 0.455 nan 8.360 nan 0.000 0.491 145 A N 0.068 122.910 122.820 0.038 0.000 2.251 145 A HA 0.279 4.579 4.320 -0.033 0.000 0.209 145 A C 1.607 179.210 177.584 0.033 0.000 1.187 145 A CA 0.656 52.715 52.037 0.036 0.000 0.823 145 A CB -0.324 18.705 19.000 0.049 0.000 0.846 145 A HN 0.291 nan 8.150 nan 0.000 0.486 146 G N -1.502 107.317 108.800 0.031 0.000 2.147 146 G HA2 -0.259 3.681 3.960 -0.033 0.000 0.244 146 G HA3 -0.259 3.681 3.960 -0.033 0.000 0.244 146 G C 0.798 175.711 174.900 0.022 0.000 1.005 146 G CA 0.425 45.539 45.100 0.023 0.000 0.713 146 G HN 0.655 nan 8.290 nan 0.000 0.515 147 V N -0.675 119.256 119.914 0.029 0.000 2.970 147 V HA 0.029 4.129 4.120 -0.033 0.000 0.260 147 V C 2.294 178.381 176.094 -0.012 0.000 1.100 147 V CA 1.971 64.281 62.300 0.017 0.000 1.122 147 V CB 0.011 31.852 31.823 0.030 0.000 0.721 147 V HN 0.370 nan 8.190 nan 0.000 0.483 148 L N -0.469 120.749 121.223 -0.008 0.000 2.728 148 L HA 0.305 4.625 4.340 -0.033 0.000 0.238 148 L C 0.475 177.334 176.870 -0.018 0.000 1.143 148 L CA 0.092 54.912 54.840 -0.033 0.000 0.937 148 L CB -0.345 41.694 42.059 -0.034 0.000 1.225 148 L HN 0.214 nan 8.230 nan 0.000 0.507 149 N N 1.409 120.106 118.700 -0.005 0.000 2.434 149 N HA 0.281 5.001 4.740 -0.033 0.000 0.268 149 N C 1.348 176.856 175.510 -0.004 0.000 1.256 149 N CA 1.058 54.108 53.050 -0.001 0.000 0.914 149 N CB 0.613 39.102 38.487 0.005 0.000 1.088 149 N HN 0.311 nan 8.380 nan 0.000 0.478 150 G N 0.495 109.293 108.800 -0.003 0.000 2.159 150 G HA2 -0.258 3.682 3.960 -0.033 0.000 0.256 150 G HA3 -0.258 3.682 3.960 -0.033 0.000 0.256 150 G C -0.115 174.780 174.900 -0.008 0.000 0.977 150 G CA 0.128 45.227 45.100 -0.002 0.000 0.652 150 G HN 0.474 nan 8.290 nan 0.000 0.531 151 V N 1.068 120.970 119.914 -0.020 0.000 2.432 151 V HA 0.494 4.594 4.120 -0.033 0.000 0.275 151 V C 1.362 177.442 176.094 -0.024 0.000 1.043 151 V CA 0.643 62.921 62.300 -0.036 0.000 0.925 151 V CB 1.567 33.346 31.823 -0.073 0.000 0.985 151 V HN 0.249 nan 8.190 nan 0.000 0.466 152 S N 2.839 118.535 115.700 -0.005 0.000 2.458 152 S HA 0.404 4.854 4.470 -0.033 0.000 0.223 152 S C 0.592 175.214 174.600 0.036 0.000 1.019 152 S CA 0.712 58.932 58.200 0.033 0.000 0.937 152 S CB 0.372 63.612 63.200 0.068 0.000 0.788 152 S HN 0.976 nan 8.310 nan 0.000 0.511 153 A N 0.441 123.233 122.820 -0.047 0.000 2.594 153 A HA 0.801 5.101 4.320 -0.033 0.000 0.295 153 A C -1.519 175.837 177.584 -0.379 0.000 1.071 153 A CA -0.561 51.343 52.037 -0.221 0.000 0.685 153 A CB 1.174 19.979 19.000 -0.325 0.000 1.285 153 A HN 0.268 nan 8.150 nan 0.000 0.405 154 I N 0.401 120.592 120.570 -0.631 0.000 2.647 154 I HA 0.807 4.957 4.170 -0.033 0.000 0.295 154 I C -1.937 173.828 176.117 -0.587 0.000 1.078 154 I CA -0.914 60.093 61.300 -0.488 0.000 1.048 154 I CB 1.640 39.382 38.000 -0.431 0.000 1.239 154 I HN 0.593 nan 8.210 nan 0.000 0.421 155 F N 4.495 124.568 119.950 0.205 0.000 2.576 155 F HA 0.866 5.372 4.527 -0.034 0.000 0.313 155 F C 0.421 176.378 175.800 0.261 0.000 1.078 155 F CA -0.522 57.674 58.000 0.327 0.000 0.921 155 F CB 2.215 41.348 39.000 0.221 0.000 1.232 155 F HN 0.468 nan 8.300 nan 0.000 0.459 159 N N 2.429 121.621 118.700 0.820 0.000 2.454 159 N HA -0.030 4.690 4.740 -0.033 0.000 0.254 159 N C -0.535 175.461 175.510 0.811 0.000 1.228 159 N CA 0.030 53.495 53.050 0.692 0.000 0.900 159 N CB 1.379 40.138 38.487 0.454 0.000 1.089 159 N HN 0.296 nan 8.380 nan 0.000 0.449 160 K N 2.280 122.940 120.400 0.433 0.000 2.621 160 K HA 0.357 4.657 4.320 -0.033 0.000 0.233 160 K C -1.939 174.678 176.600 0.027 0.000 0.972 160 K CA -2.186 54.203 56.287 0.171 0.000 0.988 160 K CB 1.559 34.038 32.500 -0.034 0.000 1.187 160 K HN 0.281 nan 8.250 nan 0.000 0.471 161 P HA -0.214 nan 4.420 nan 0.000 0.217 161 P C 0.270 177.500 177.300 -0.118 0.000 1.148 161 P CA 1.352 64.409 63.100 -0.071 0.000 0.828 161 P CB 0.221 31.877 31.700 -0.073 0.000 0.783 162 D N -0.570 119.734 120.400 -0.160 0.000 2.269 162 D HA -0.074 4.546 4.640 -0.033 0.000 0.208 162 D C 0.925 177.168 176.300 -0.096 0.000 0.963 162 D CA 0.458 54.373 54.000 -0.142 0.000 0.864 162 D CB -0.417 40.275 40.800 -0.181 0.000 0.936 162 D HN 0.238 nan 8.370 nan 0.000 0.505 163 L N 1.203 122.379 121.223 -0.078 0.000 2.334 163 L HA 0.351 4.671 4.340 -0.033 0.000 0.277 163 L C -2.287 174.564 176.870 -0.031 0.000 1.075 163 L CA -2.141 52.678 54.840 -0.035 0.000 0.804 163 L CB 1.170 43.231 42.059 0.003 0.000 1.174 163 L HN -0.278 nan 8.230 nan 0.000 0.438 164 P HA 0.065 nan 4.420 nan 0.000 0.272 164 P C -0.552 176.732 177.300 -0.026 0.000 1.230 164 P CA -0.441 62.645 63.100 -0.023 0.000 0.788 164 P CB 0.566 32.260 31.700 -0.009 0.000 0.949 165 V N 1.674 121.568 119.914 -0.033 0.000 2.585 165 V HA 0.307 4.407 4.120 -0.033 0.000 0.296 165 V C 1.620 177.684 176.094 -0.049 0.000 1.035 165 V CA 1.855 64.128 62.300 -0.045 0.000 1.084 165 V CB -0.478 31.326 31.823 -0.032 0.000 0.953 165 V HN 1.037 nan 8.190 nan 0.000 0.483 166 G N 3.786 112.506 108.800 -0.133 0.000 2.176 166 G HA2 -0.202 3.738 3.960 -0.033 0.000 0.232 166 G HA3 -0.202 3.738 3.960 -0.033 0.000 0.232 166 G C 0.247 175.104 174.900 -0.072 0.000 0.986 166 G CA 0.048 45.048 45.100 -0.167 0.000 0.643 166 G HN 0.746 nan 8.290 nan 0.000 0.522 167 T N 0.930 115.445 114.554 -0.064 0.000 2.779 167 T HA 0.675 5.005 4.350 -0.033 0.000 0.280 167 T C -0.242 174.428 174.700 -0.050 0.000 0.987 167 T CA -0.203 61.885 62.100 -0.020 0.000 0.966 167 T CB 1.714 70.592 68.868 0.018 0.000 0.933 167 T HN 0.280 nan 8.240 nan 0.000 0.442 168 I N 2.466 122.993 120.570 -0.071 0.000 2.378 168 I HA 0.480 4.630 4.170 -0.033 0.000 0.291 168 I C 0.867 177.005 176.117 0.035 0.000 0.992 168 I CA -0.355 60.873 61.300 -0.120 0.000 1.154 168 I CB 1.658 39.387 38.000 -0.452 0.000 1.315 168 I HN 0.708 nan 8.210 nan 0.000 0.448 169 G N 5.878 114.769 108.800 0.151 0.000 2.338 169 G HA2 0.547 4.487 3.960 -0.033 0.000 0.295 169 G HA3 0.547 4.487 3.960 -0.033 0.000 0.295 169 G C -0.743 174.216 174.900 0.097 0.000 1.132 169 G CA -0.215 45.027 45.100 0.238 0.000 0.922 169 G HN 0.371 nan 8.290 nan 0.000 0.427 170 V N 3.445 123.438 119.914 0.131 0.000 2.531 170 V HA 0.729 4.829 4.120 -0.033 0.000 0.301 170 V C -0.126 176.087 176.094 0.198 0.000 1.034 170 V CA -0.745 61.680 62.300 0.209 0.000 0.865 170 V CB 1.674 33.666 31.823 0.282 0.000 0.995 170 V HN 1.016 nan 8.190 nan 0.000 0.424 171 K N 3.299 123.791 120.400 0.154 0.000 2.562 171 K HA 0.574 4.874 4.320 -0.033 0.000 0.267 171 K C -0.998 175.673 176.600 0.118 0.000 0.938 171 K CA -0.908 55.479 56.287 0.167 0.000 0.840 171 K CB 2.515 34.967 32.500 -0.079 0.000 1.390 171 K HN 0.695 nan 8.250 nan 0.000 0.428 172 E N 1.468 121.805 120.200 0.228 0.000 2.318 172 E HA 0.551 4.881 4.350 -0.033 0.000 0.265 172 E C 0.404 177.056 176.600 0.087 0.000 1.069 172 E CA -0.430 56.078 56.400 0.180 0.000 0.893 172 E CB 1.006 30.850 29.700 0.240 0.000 1.076 172 E HN 1.002 nan 8.360 nan 0.000 0.414 173 G N 1.723 110.558 108.800 0.059 0.000 2.615 173 G HA2 -0.189 3.751 3.960 -0.033 0.000 0.218 173 G HA3 -0.189 3.751 3.960 -0.033 0.000 0.218 173 G C -2.631 172.291 174.900 0.035 0.000 1.339 173 G CA -0.468 44.666 45.100 0.056 0.000 0.884 173 G HN 0.637 nan 8.290 nan 0.000 0.559 174 P HA 0.419 nan 4.420 nan 0.000 0.266 174 P C -0.123 177.258 177.300 0.134 0.000 1.215 174 P CA 0.099 63.286 63.100 0.145 0.000 0.763 174 P CB 1.189 33.042 31.700 0.254 0.000 0.806 178 S N 0.154 115.737 115.700 -0.194 0.000 2.585 178 S HA 0.624 5.074 4.470 -0.033 0.000 0.273 178 S C -0.070 174.515 174.600 -0.026 0.000 1.339 178 S CA -0.289 57.876 58.200 -0.057 0.000 1.028 178 S CB 1.057 64.255 63.200 -0.004 0.000 0.906 178 S HN 1.582 nan 8.310 nan 0.000 0.528 179 V N 2.415 122.356 119.914 0.046 0.000 2.531 179 V HA 0.549 4.649 4.120 -0.033 0.000 0.301 179 V C -0.885 175.253 176.094 0.072 0.000 1.034 179 V CA -0.708 61.631 62.300 0.066 0.000 0.865 179 V CB 1.650 33.558 31.823 0.141 0.000 0.995 179 V HN 0.969 nan 8.190 nan 0.000 0.424 180 D N 3.092 123.479 120.400 -0.021 0.000 2.819 180 D HA 0.401 5.021 4.640 -0.033 0.000 0.232 180 D C -0.701 175.420 176.300 -0.298 0.000 1.160 180 D CA -0.658 53.219 54.000 -0.205 0.000 0.858 180 D CB 3.119 43.731 40.800 -0.313 0.000 1.610 180 D HN 0.507 nan 8.370 nan 0.000 0.481 181 R N 1.594 121.865 120.500 -0.381 0.000 2.407 181 R HA 0.573 4.893 4.340 -0.033 0.000 0.303 181 R C -1.153 174.988 176.300 -0.265 0.000 0.981 181 R CA -0.512 55.418 56.100 -0.283 0.000 0.905 181 R CB 0.727 30.904 30.300 -0.205 0.000 1.099 181 R HN 0.388 nan 8.270 nan 0.000 0.459 182 F N 0.032 119.853 119.950 -0.214 0.000 2.603 182 F HA 0.583 5.092 4.527 -0.030 0.000 0.317 182 F C -1.266 174.479 175.800 -0.093 0.000 1.066 182 F CA -1.073 56.810 58.000 -0.194 0.000 0.941 182 F CB 1.777 40.712 39.000 -0.108 0.000 1.291 182 F HN 0.542 nan 8.300 nan 0.000 0.472 183 E N 2.818 123.016 120.200 -0.004 0.000 2.263 183 E HA 0.562 4.892 4.350 -0.033 0.000 0.268 183 E C -1.900 174.734 176.600 0.057 0.000 0.884 183 E CA -0.700 55.709 56.400 0.015 0.000 0.766 183 E CB 2.201 31.961 29.700 0.100 0.000 1.196 183 E HN 0.801 nan 8.360 nan 0.000 0.416 184 I N 3.660 124.331 120.570 0.169 0.000 2.433 184 I HA 0.374 4.524 4.170 -0.033 0.000 0.292 184 I C -0.670 175.532 176.117 0.142 0.000 1.001 184 I CA -1.118 60.316 61.300 0.222 0.000 1.119 184 I CB 1.985 40.190 38.000 0.341 0.000 1.289 184 I HN 0.236 nan 8.210 nan 0.000 0.438 185 V N 6.684 126.675 119.914 0.127 0.000 2.409 185 V HA 0.415 4.515 4.120 -0.033 0.000 0.291 185 V C -0.097 176.051 176.094 0.089 0.000 1.020 185 V CA -0.587 61.767 62.300 0.090 0.000 0.848 185 V CB 1.859 33.725 31.823 0.071 0.000 0.990 185 V HN 0.401 nan 8.190 nan 0.000 0.430 186 I N 5.991 126.604 120.570 0.072 0.000 2.321 186 I HA 0.585 4.735 4.170 -0.033 0.000 0.291 186 I C 0.035 176.180 176.117 0.046 0.000 0.998 186 I CA -0.318 61.018 61.300 0.061 0.000 1.227 186 I CB 1.202 39.231 38.000 0.047 0.000 1.368 186 I HN 0.809 nan 8.210 nan 0.000 0.466 187 K N 3.577 124.005 120.400 0.047 0.000 2.555 187 K HA 0.715 5.015 4.320 -0.033 0.000 0.279 187 K C -0.209 176.415 176.600 0.039 0.000 0.986 187 K CA -0.969 55.341 56.287 0.038 0.000 0.880 187 K CB 1.324 33.846 32.500 0.035 0.000 1.474 187 K HN 0.482 nan 8.250 nan 0.000 0.433 188 G N 1.588 110.408 108.800 0.033 0.000 2.491 188 G HA2 0.112 4.052 3.960 -0.033 0.000 0.238 188 G HA3 0.112 4.052 3.960 -0.033 0.000 0.238 188 G C -0.536 174.383 174.900 0.031 0.000 1.277 188 G CA -0.369 44.751 45.100 0.033 0.000 0.851 188 G HN 0.528 nan 8.290 nan 0.000 0.573 201 D N 8.510 128.961 120.400 0.085 0.000 2.454 201 D HA 0.387 5.007 4.640 -0.033 0.000 0.247 201 D C -1.686 174.587 176.300 -0.044 0.000 1.129 201 D CA -2.030 51.985 54.000 0.025 0.000 0.877 201 D CB 2.353 43.176 40.800 0.037 0.000 1.082 201 D HN 0.159 nan 8.370 nan 0.000 0.537 202 P HA -0.050 nan 4.420 nan 0.000 0.220 202 P C 1.700 178.949 177.300 -0.084 0.000 1.152 202 P CA 0.326 63.401 63.100 -0.042 0.000 0.812 202 P CB 0.784 32.480 31.700 -0.008 0.000 0.792 203 I N 0.278 120.799 120.570 -0.082 0.000 2.252 203 I HA -0.141 4.009 4.170 -0.033 0.000 0.245 203 I C 2.503 178.529 176.117 -0.151 0.000 1.102 203 I CA 1.504 62.755 61.300 -0.081 0.000 1.385 203 I CB -1.688 36.285 38.000 -0.046 0.000 1.064 203 I HN -0.075 nan 8.210 nan 0.000 0.414 204 A N 1.156 123.825 122.820 -0.251 0.000 1.898 204 A HA -0.057 4.243 4.320 -0.033 0.000 0.216 204 A C 2.610 179.781 177.584 -0.687 0.000 1.181 204 A CA 1.800 53.581 52.037 -0.427 0.000 0.620 204 A CB -0.679 18.028 19.000 -0.489 0.000 0.819 204 A HN 0.412 nan 8.150 nan 0.000 0.442 205 A N 0.038 122.408 122.820 -0.751 0.000 1.877 205 A HA 0.133 4.433 4.320 -0.033 0.000 0.216 205 A C 2.539 180.025 177.584 -0.164 0.000 1.186 205 A CA 2.234 53.995 52.037 -0.459 0.000 0.620 205 A CB -1.145 17.749 19.000 -0.176 0.000 0.822 205 A HN 1.076 nan 8.150 nan 0.000 0.443 206 A N -0.494 122.258 122.820 -0.113 0.000 1.883 206 A HA 0.058 4.358 4.320 -0.033 0.000 0.217 206 A C 2.456 180.027 177.584 -0.021 0.000 1.186 206 A CA 2.118 54.136 52.037 -0.030 0.000 0.624 206 A CB -1.512 17.479 19.000 -0.015 0.000 0.822 206 A HN 0.826 nan 8.150 nan 0.000 0.444 207 G N -1.370 107.397 108.800 -0.055 0.000 2.432 207 G HA2 -0.234 3.706 3.960 -0.033 0.000 0.219 207 G HA3 -0.234 3.706 3.960 -0.033 0.000 0.219 207 G C 1.615 176.512 174.900 -0.005 0.000 1.135 207 G CA 1.296 46.380 45.100 -0.026 0.000 0.767 207 G HN 0.564 nan 8.290 nan 0.000 0.550 208 Q N -0.237 119.550 119.800 -0.022 0.000 2.187 208 Q HA 0.162 4.482 4.340 -0.033 0.000 0.199 208 Q C 2.401 178.433 176.000 0.053 0.000 0.957 208 Q CA 0.708 56.532 55.803 0.036 0.000 0.857 208 Q CB -0.180 28.609 28.738 0.085 0.000 0.929 208 Q HN 0.561 nan 8.270 nan 0.000 0.453 209 I N -0.402 120.196 120.570 0.046 0.000 2.286 209 I HA -0.226 3.924 4.170 -0.033 0.000 0.245 209 I C 1.812 177.974 176.117 0.074 0.000 1.104 209 I CA 0.723 62.062 61.300 0.065 0.000 1.397 209 I CB -0.142 37.905 38.000 0.078 0.000 1.072 209 I HN 0.217 nan 8.210 nan 0.000 0.417 210 I N 0.188 120.801 120.570 0.072 0.000 2.118 210 I HA -0.351 3.799 4.170 -0.033 0.000 0.241 210 I C 2.557 178.714 176.117 0.067 0.000 1.070 210 I CA 1.571 62.919 61.300 0.080 0.000 1.327 210 I CB -0.360 37.678 38.000 0.064 0.000 1.034 210 I HN 0.151 nan 8.210 nan 0.000 0.405 211 S N 0.485 116.217 115.700 0.054 0.000 2.399 211 S HA -0.099 4.351 4.470 -0.033 0.000 0.231 211 S C 1.977 176.606 174.600 0.049 0.000 1.022 211 S CA 1.227 59.456 58.200 0.048 0.000 0.983 211 S CB -0.556 62.671 63.200 0.044 0.000 0.803 211 S HN 0.660 nan 8.310 nan 0.000 0.480 212 G N 0.736 109.567 108.800 0.052 0.000 2.776 212 G HA2 0.198 4.138 3.960 -0.033 0.000 0.209 212 G HA3 0.198 4.138 3.960 -0.033 0.000 0.209 212 G C 0.879 175.805 174.900 0.043 0.000 1.145 212 G CA 0.884 46.012 45.100 0.048 0.000 0.791 212 G HN 0.562 nan 8.290 nan 0.000 0.530 213 L N -3.494 117.756 121.223 0.046 0.000 3.857 213 L HA 0.430 4.750 4.340 -0.033 0.000 0.369 213 L C 0.382 177.283 176.870 0.052 0.000 1.105 213 L CA -0.317 54.545 54.840 0.036 0.000 1.360 213 L CB -0.314 41.753 42.059 0.013 0.000 1.813 213 L HN -0.027 nan 8.230 nan 0.000 0.630 227 A N 0.470 123.335 122.820 0.075 0.000 2.351 227 A HA 0.633 4.933 4.320 -0.033 0.000 0.257 227 A C -0.236 177.388 177.584 0.067 0.000 1.087 227 A CA -0.014 52.063 52.037 0.066 0.000 0.798 227 A CB 0.634 19.655 19.000 0.036 0.000 1.033 227 A HN 0.006 nan 8.150 nan 0.000 0.488 228 V N 2.752 122.710 119.914 0.073 0.000 2.444 228 V HA 0.371 4.471 4.120 -0.033 0.000 0.294 228 V C -0.415 175.736 176.094 0.096 0.000 1.022 228 V CA -0.492 61.855 62.300 0.078 0.000 0.850 228 V CB 1.441 33.313 31.823 0.082 0.000 0.992 228 V HN 0.626 nan 8.190 nan 0.000 0.426 229 V N 3.831 123.806 119.914 0.102 0.000 2.398 229 V HA 0.500 4.600 4.120 -0.033 0.000 0.286 229 V C 0.179 176.377 176.094 0.173 0.000 1.026 229 V CA -0.142 62.251 62.300 0.155 0.000 0.868 229 V CB 1.835 33.716 31.823 0.097 0.000 0.982 229 V HN 0.896 nan 8.190 nan 0.000 0.443 230 S N 5.888 121.722 115.700 0.223 0.000 2.669 230 S HA 0.522 4.972 4.470 -0.033 0.000 0.315 230 S C -0.299 174.406 174.600 0.175 0.000 1.106 230 S CA -0.497 57.796 58.200 0.155 0.000 1.107 230 S CB 0.693 63.942 63.200 0.082 0.000 0.990 230 S HN 0.484 nan 8.310 nan 0.000 0.471 231 I N 3.869 124.549 120.570 0.184 0.000 2.517 231 I HA 0.118 4.268 4.170 -0.033 0.000 0.285 231 I C 1.583 177.713 176.117 0.022 0.000 1.106 231 I CA 0.245 61.620 61.300 0.125 0.000 1.402 231 I CB -0.081 38.010 38.000 0.152 0.000 1.399 231 I HN 0.692 nan 8.210 nan 0.000 0.535 232 T N 3.024 117.544 114.554 -0.057 0.000 2.975 232 T HA 0.184 4.514 4.350 -0.033 0.000 0.257 232 T C 0.732 175.391 174.700 -0.069 0.000 1.003 232 T CA -0.281 61.780 62.100 -0.065 0.000 0.932 232 T CB 0.676 69.483 68.868 -0.101 0.000 1.087 232 T HN 0.544 nan 8.240 nan 0.000 0.512 233 R N 0.987 121.440 120.500 -0.078 0.000 2.522 233 R HA 0.591 4.911 4.340 -0.033 0.000 0.283 233 R C -2.466 173.810 176.300 -0.040 0.000 1.074 233 R CA -0.372 55.688 56.100 -0.067 0.000 0.925 233 R CB 2.288 32.529 30.300 -0.099 0.000 1.205 233 R HN 0.141 nan 8.270 nan 0.000 0.436 234 V N 4.324 124.227 119.914 -0.019 0.000 2.623 234 V HA 0.441 4.541 4.120 -0.033 0.000 0.304 234 V C -0.691 175.401 176.094 -0.003 0.000 1.054 234 V CA -0.747 61.553 62.300 -0.001 0.000 0.882 234 V CB 1.881 33.712 31.823 0.012 0.000 1.002 234 V HN 0.739 nan 8.190 nan 0.000 0.424 235 Q N 3.155 122.955 119.800 -0.000 0.000 2.285 235 Q HA 0.824 5.144 4.340 -0.033 0.000 0.269 235 Q C -1.285 174.718 176.000 0.006 0.000 1.030 235 Q CA -0.518 55.285 55.803 0.000 0.000 0.788 235 Q CB 2.255 30.989 28.738 -0.006 0.000 1.266 235 Q HN 1.023 nan 8.270 nan 0.000 0.438 236 A N 2.740 125.565 122.820 0.007 0.000 2.488 236 A HA 0.854 5.154 4.320 -0.033 0.000 0.295 236 A C -0.109 177.481 177.584 0.010 0.000 1.045 236 A CA 0.103 52.144 52.037 0.007 0.000 0.703 236 A CB 1.305 20.308 19.000 0.005 0.000 1.271 236 A HN 1.358 nan 8.150 nan 0.000 0.400 237 G N 0.843 109.648 108.800 0.007 0.000 2.855 237 G HA2 0.211 4.151 3.960 -0.033 0.000 0.352 237 G HA3 0.211 4.151 3.960 -0.033 0.000 0.352 237 G C 0.475 175.381 174.900 0.010 0.000 1.415 237 G CA 0.568 45.673 45.100 0.008 0.000 0.871 237 G HN 2.294 nan 8.290 nan 0.000 0.543 238 T N -3.788 110.771 114.554 0.008 0.000 3.250 238 T HA 0.621 4.951 4.350 -0.033 0.000 0.265 238 T C 1.068 175.783 174.700 0.024 0.000 0.973 238 T CA 1.334 63.440 62.100 0.011 0.000 1.040 238 T CB 0.487 69.353 68.868 -0.003 0.000 1.167 238 T HN 1.794 nan 8.240 nan 0.000 0.471 239 S N 0.372 116.073 115.700 0.002 0.000 2.600 239 S HA 0.499 4.949 4.470 -0.033 0.000 0.300 239 S C 0.104 174.708 174.600 0.007 0.000 1.087 239 S CA -0.731 57.464 58.200 -0.009 0.000 0.965 239 S CB 0.997 64.124 63.200 -0.123 0.000 1.089 239 S HN 0.546 nan 8.310 nan 0.000 0.496 240 W N 3.332 124.632 121.300 -0.001 0.000 2.699 240 W HA 0.028 4.668 4.660 -0.035 0.000 0.249 240 W C 0.143 176.663 176.519 0.000 0.000 1.280 240 W CA 0.671 58.016 57.345 -0.001 0.000 1.345 240 W CB -1.198 28.262 29.460 -0.001 0.000 1.128 240 W HN 0.584 nan 8.180 nan 0.000 0.642 241 N N 1.398 119.740 118.700 -0.597 0.000 2.368 241 N HA -0.025 4.695 4.740 -0.033 0.000 0.178 241 N C 0.475 175.841 175.510 -0.240 0.000 1.021 241 N CA 0.612 53.337 53.050 -0.541 0.000 0.875 241 N CB -0.744 37.276 38.487 -0.778 0.000 1.020 241 N HN -0.168 nan 8.380 nan 0.000 0.433 242 V N 2.727 122.520 119.914 -0.201 0.000 2.572 242 V HA 0.101 4.201 4.120 -0.033 0.000 0.291 242 V C 0.470 176.528 176.094 -0.060 0.000 1.039 242 V CA -0.445 61.786 62.300 -0.114 0.000 1.055 242 V CB 0.264 32.028 31.823 -0.098 0.000 0.969 242 V HN 0.171 nan 8.190 nan 0.000 0.482 243 I N 7.238 127.782 120.570 -0.043 0.000 2.533 243 I HA 0.213 4.363 4.170 -0.033 0.000 0.284 243 I C -1.867 174.242 176.117 -0.015 0.000 1.109 243 I CA -1.352 59.936 61.300 -0.019 0.000 1.412 243 I CB 0.425 38.417 38.000 -0.012 0.000 1.396 243 I HN 0.487 nan 8.210 nan 0.000 0.543 244 P HA 0.159 nan 4.420 nan 0.000 0.275 244 P C -0.356 176.944 177.300 -0.000 0.000 1.227 244 P CA -0.263 62.835 63.100 -0.004 0.000 0.781 244 P CB 0.937 32.637 31.700 0.000 0.000 0.906 245 D N 0.078 120.479 120.400 0.001 0.000 2.271 245 D HA -0.006 4.614 4.640 -0.033 0.000 0.206 245 D C 0.713 177.019 176.300 0.011 0.000 0.967 245 D CA 1.068 55.072 54.000 0.006 0.000 0.867 245 D CB 0.476 41.279 40.800 0.005 0.000 0.960 245 D HN 0.603 nan 8.370 nan 0.000 0.509 246 Q N -0.637 119.169 119.800 0.010 0.000 2.462 246 Q HA 0.703 5.023 4.340 -0.033 0.000 0.285 246 Q C -1.753 174.255 176.000 0.013 0.000 1.035 246 Q CA -1.176 54.636 55.803 0.015 0.000 0.799 246 Q CB 2.524 31.274 28.738 0.020 0.000 1.452 246 Q HN -0.112 nan 8.270 nan 0.000 0.404 247 A N 1.204 124.035 122.820 0.018 0.000 2.386 247 A HA 0.737 5.037 4.320 -0.033 0.000 0.311 247 A C -1.062 176.541 177.584 0.033 0.000 1.068 247 A CA -0.513 51.535 52.037 0.019 0.000 0.743 247 A CB 1.617 20.623 19.000 0.010 0.000 1.258 247 A HN 0.865 nan 8.150 nan 0.000 0.429 251 G N 0.156 108.313 108.800 -1.072 0.000 2.427 251 G HA2 0.588 4.528 3.960 -0.033 0.000 0.306 251 G HA3 0.588 4.528 3.960 -0.033 0.000 0.306 251 G C -1.272 173.253 174.900 -0.624 0.000 1.280 251 G CA -0.088 44.542 45.100 -0.784 0.000 0.837 251 G HN 0.515 nan 8.290 nan 0.000 0.482 252 T N -2.318 112.183 114.554 -0.089 0.000 2.887 252 T HA 0.734 5.064 4.350 -0.033 0.000 0.288 252 T C -0.855 174.025 174.700 0.300 0.000 1.021 252 T CA -0.759 61.373 62.100 0.052 0.000 1.000 252 T CB 1.907 70.749 68.868 -0.044 0.000 1.034 252 T HN 0.930 nan 8.240 nan 0.000 0.467 253 V N 2.861 122.919 119.914 0.240 0.000 2.540 253 V HA 0.626 4.725 4.120 -0.033 0.000 0.302 253 V C -0.251 175.915 176.094 0.121 0.000 1.035 253 V CA -0.998 61.443 62.300 0.236 0.000 0.873 253 V CB 1.572 33.625 31.823 0.384 0.000 0.992 253 V HN 0.853 nan 8.190 nan 0.000 0.428 254 R N 2.805 123.345 120.500 0.068 0.000 2.439 254 R HA 0.710 5.030 4.340 -0.033 0.000 0.310 254 R C -0.390 175.861 176.300 -0.081 0.000 0.955 254 R CA -0.418 55.659 56.100 -0.038 0.000 0.853 254 R CB 2.162 32.416 30.300 -0.078 0.000 1.171 254 R HN 0.892 nan 8.270 nan 0.000 0.449 255 T N -1.782 112.685 114.554 -0.146 0.000 2.901 255 T HA 0.562 4.892 4.350 -0.033 0.000 0.293 255 T C 0.232 174.755 174.700 -0.294 0.000 1.084 255 T CA -0.628 61.404 62.100 -0.114 0.000 1.008 255 T CB 1.226 70.110 68.868 0.027 0.000 1.170 255 T HN 0.377 nan 8.240 nan 0.000 0.509 256 F N -0.313 119.676 119.950 0.065 0.000 2.602 256 F HA 0.355 4.862 4.527 -0.033 0.000 0.284 256 F C 1.365 177.195 175.800 0.050 0.000 1.111 256 F CA -0.438 57.597 58.000 0.058 0.000 1.405 256 F CB 0.564 39.599 39.000 0.057 0.000 1.121 256 F HN 0.280 nan 8.300 nan 0.000 0.603 257 Q N 0.892 120.816 119.800 0.206 0.000 2.235 257 Q HA 0.233 4.553 4.340 -0.033 0.000 0.256 257 Q C 0.753 176.806 176.000 0.089 0.000 0.951 257 Q CA -0.309 55.573 55.803 0.131 0.000 0.890 257 Q CB 1.807 30.610 28.738 0.109 0.000 1.279 257 Q HN 0.230 nan 8.270 nan 0.000 0.444 258 K N 1.068 121.511 120.400 0.072 0.000 2.097 258 K HA -0.154 4.146 4.320 -0.033 0.000 0.206 258 K C 1.453 178.081 176.600 0.046 0.000 1.049 258 K CA 1.307 57.628 56.287 0.057 0.000 0.933 258 K CB 0.327 32.855 32.500 0.048 0.000 0.717 258 K HN 0.551 nan 8.250 nan 0.000 0.442 259 E N 0.311 120.536 120.200 0.041 0.000 2.106 259 E HA -0.133 4.197 4.350 -0.033 0.000 0.192 259 E C 1.986 178.598 176.600 0.021 0.000 0.984 259 E CA 0.851 57.266 56.400 0.026 0.000 0.806 259 E CB -0.020 29.694 29.700 0.023 0.000 0.750 259 E HN 0.303 nan 8.360 nan 0.000 0.458 260 A N 1.433 124.274 122.820 0.035 0.000 2.015 260 A HA -0.148 4.152 4.320 -0.033 0.000 0.219 260 A C 2.060 179.663 177.584 0.032 0.000 1.163 260 A CA 0.920 52.974 52.037 0.029 0.000 0.646 260 A CB -0.322 18.708 19.000 0.050 0.000 0.806 260 A HN 0.036 nan 8.150 nan 0.000 0.448 261 R N -0.870 119.663 120.500 0.054 0.000 2.115 261 R HA -0.097 4.223 4.340 -0.033 0.000 0.226 261 R C 1.894 178.223 176.300 0.048 0.000 1.100 261 R CA 1.292 57.447 56.100 0.092 0.000 0.980 261 R CB -0.083 30.286 30.300 0.115 0.000 0.875 261 R HN 0.482 nan 8.270 nan 0.000 0.445 262 Q N -0.681 119.121 119.800 0.002 0.000 2.212 262 Q HA 0.048 4.368 4.340 -0.033 0.000 0.199 262 Q C 1.800 177.728 176.000 -0.120 0.000 0.950 262 Q CA 1.209 56.976 55.803 -0.060 0.000 0.863 262 Q CB 0.227 28.947 28.738 -0.030 0.000 0.944 262 Q HN 0.339 nan 8.270 nan 0.000 0.465 263 A N 0.332 123.106 122.820 -0.077 0.000 2.016 263 A HA -0.030 4.270 4.320 -0.033 0.000 0.217 263 A C 2.224 179.749 177.584 -0.098 0.000 1.162 263 A CA 0.857 52.850 52.037 -0.074 0.000 0.662 263 A CB -0.469 18.513 19.000 -0.030 0.000 0.812 263 A HN 0.187 nan 8.150 nan 0.000 0.450 264 V N 1.237 121.081 119.914 -0.117 0.000 2.427 264 V HA -0.085 4.015 4.120 -0.033 0.000 0.248 264 V C -0.291 175.663 176.094 -0.234 0.000 1.051 264 V CA 2.256 64.484 62.300 -0.120 0.000 1.048 264 V CB -0.661 31.137 31.823 -0.041 0.000 0.666 264 V HN 0.478 nan 8.190 nan 0.000 0.456 265 P HA -0.137 nan 4.420 nan 0.000 0.219 265 P C 1.397 178.382 177.300 -0.525 0.000 1.150 265 P CA 1.362 64.071 63.100 -0.652 0.000 0.814 265 P CB -0.020 30.890 31.700 -1.318 0.000 0.787 266 E N -1.212 118.768 120.200 -0.366 0.000 2.106 266 E HA -0.140 4.190 4.350 -0.033 0.000 0.192 266 E C 1.047 177.487 176.600 -0.265 0.000 0.984 266 E CA 0.416 56.646 56.400 -0.283 0.000 0.806 266 E CB -0.428 29.158 29.700 -0.190 0.000 0.750 266 E HN 0.454 nan 8.360 nan 0.000 0.458 270 R N 0.495 120.820 120.500 -0.292 0.000 2.075 270 R HA 0.041 4.361 4.340 -0.033 0.000 0.232 270 R C 1.419 177.623 176.300 -0.161 0.000 1.126 270 R CA 1.966 57.935 56.100 -0.218 0.000 0.963 270 R CB -0.136 29.997 30.300 -0.277 0.000 0.858 270 R HN 0.110 nan 8.270 nan 0.000 0.435 271 V N 0.845 120.664 119.914 -0.158 0.000 2.307 271 V HA -0.207 3.893 4.120 -0.033 0.000 0.245 271 V C 2.435 178.505 176.094 -0.040 0.000 1.045 271 V CA 1.905 64.158 62.300 -0.078 0.000 1.024 271 V CB -0.736 31.064 31.823 -0.039 0.000 0.651 271 V HN 0.512 nan 8.190 nan 0.000 0.449 272 A N 0.167 122.953 122.820 -0.058 0.000 1.865 272 A HA -0.276 4.024 4.320 -0.033 0.000 0.217 272 A C 2.216 179.815 177.584 0.025 0.000 1.191 272 A CA 2.250 54.292 52.037 0.009 0.000 0.623 272 A CB -0.545 18.479 19.000 0.040 0.000 0.826 272 A HN 0.553 nan 8.150 nan 0.000 0.444 273 E N -0.069 120.125 120.200 -0.009 0.000 2.152 273 E HA 0.031 4.360 4.350 -0.033 0.000 0.192 273 E C 1.930 178.534 176.600 0.008 0.000 0.983 273 E CA 1.332 57.737 56.400 0.008 0.000 0.818 273 E CB -0.763 28.930 29.700 -0.013 0.000 0.758 273 E HN 0.395 nan 8.360 nan 0.000 0.467 274 G N 1.129 109.922 108.800 -0.013 0.000 2.511 274 G HA2 -0.254 3.686 3.960 -0.033 0.000 0.216 274 G HA3 -0.254 3.686 3.960 -0.033 0.000 0.216 274 G C 1.698 176.614 174.900 0.027 0.000 1.218 274 G CA 1.186 46.281 45.100 -0.009 0.000 0.788 274 G HN 0.337 nan 8.290 nan 0.000 0.560 275 I N 1.594 122.197 120.570 0.056 0.000 2.208 275 I HA -0.208 3.942 4.170 -0.033 0.000 0.245 275 I C 3.310 179.550 176.117 0.206 0.000 1.097 275 I CA 1.040 62.420 61.300 0.132 0.000 1.363 275 I CB -0.266 37.820 38.000 0.144 0.000 1.051 275 I HN 0.254 nan 8.210 nan 0.000 0.413 276 A N 0.761 123.666 122.820 0.142 0.000 1.908 276 A HA -0.177 4.123 4.320 -0.033 0.000 0.218 276 A C 2.533 180.196 177.584 0.132 0.000 1.181 276 A CA 1.904 54.029 52.037 0.146 0.000 0.627 276 A CB -0.816 18.241 19.000 0.095 0.000 0.818 276 A HN 0.446 nan 8.150 nan 0.000 0.445 277 A N -0.554 122.312 122.820 0.076 0.000 1.969 277 A HA 0.164 4.464 4.320 -0.033 0.000 0.218 277 A C 2.345 179.939 177.584 0.016 0.000 1.169 277 A CA 1.718 53.779 52.037 0.040 0.000 0.635 277 A CB -1.251 17.758 19.000 0.014 0.000 0.810 277 A HN 0.727 nan 8.150 nan 0.000 0.445 278 G N -1.608 107.193 108.800 0.002 0.000 2.442 278 G HA2 -0.186 3.754 3.960 -0.033 0.000 0.219 278 G HA3 -0.186 3.754 3.960 -0.033 0.000 0.219 278 G C 1.088 175.829 174.900 -0.266 0.000 1.141 278 G CA 1.080 46.094 45.100 -0.143 0.000 0.763 278 G HN 0.605 nan 8.290 nan 0.000 0.554 279 Y N 0.338 120.644 120.300 0.010 0.000 2.571 279 Y HA 0.391 4.922 4.550 -0.033 0.000 0.275 279 Y C 1.807 177.714 175.900 0.012 0.000 1.179 279 Y CA -0.353 57.754 58.100 0.012 0.000 1.242 279 Y CB 0.286 38.756 38.460 0.017 0.000 1.126 279 Y HN 0.239 nan 8.280 nan 0.000 0.524 280 G N 0.441 109.298 108.800 0.096 0.000 2.221 280 G HA2 -0.144 3.796 3.960 -0.033 0.000 0.265 280 G HA3 -0.144 3.796 3.960 -0.033 0.000 0.265 280 G C 0.250 175.195 174.900 0.075 0.000 1.041 280 G CA 0.258 45.397 45.100 0.065 0.000 0.807 280 G HN 0.658 nan 8.290 nan 0.000 0.502 281 A N -1.249 121.627 122.820 0.094 0.000 2.468 281 A HA 0.951 5.251 4.320 -0.033 0.000 0.270 281 A C 0.032 177.655 177.584 0.065 0.000 1.217 281 A CA -0.457 51.627 52.037 0.078 0.000 0.908 281 A CB 1.097 20.149 19.000 0.087 0.000 1.423 281 A HN 0.468 nan 8.150 nan 0.000 0.459 282 Q N -1.006 118.830 119.800 0.060 0.000 2.347 282 Q HA 0.600 4.920 4.340 -0.033 0.000 0.271 282 Q C -1.116 174.925 176.000 0.068 0.000 1.064 282 Q CA -0.770 55.067 55.803 0.057 0.000 0.800 282 Q CB 2.412 31.179 28.738 0.048 0.000 1.304 282 Q HN 0.894 nan 8.270 nan 0.000 0.438 283 A N 2.322 125.187 122.820 0.075 0.000 2.273 283 A HA 0.407 4.707 4.320 -0.033 0.000 0.315 283 A C -0.860 176.797 177.584 0.122 0.000 1.256 283 A CA -0.468 51.631 52.037 0.103 0.000 0.851 283 A CB 0.836 19.900 19.000 0.107 0.000 1.172 283 A HN 0.732 nan 8.150 nan 0.000 0.508 284 E N 2.378 122.659 120.200 0.135 0.000 2.134 284 E HA 0.474 4.804 4.350 -0.033 0.000 0.278 284 E C -1.698 175.033 176.600 0.218 0.000 0.959 284 E CA -0.363 56.126 56.400 0.148 0.000 0.783 284 E CB 0.723 30.484 29.700 0.101 0.000 1.095 284 E HN 0.511 nan 8.360 nan 0.000 0.399 285 F N 4.507 124.501 119.950 0.073 0.000 2.402 285 F HA 0.406 4.914 4.527 -0.032 0.000 0.355 285 F C -0.699 175.160 175.800 0.098 0.000 1.123 285 F CA -0.632 57.432 58.000 0.107 0.000 1.021 285 F CB 0.778 39.824 39.000 0.076 0.000 1.160 285 F HN 0.262 nan 8.300 nan 0.000 0.451 286 K N 5.887 126.095 120.400 -0.319 0.000 2.164 286 K HA 0.257 4.557 4.320 -0.033 0.000 0.258 286 K C -1.403 174.890 176.600 -0.512 0.000 0.951 286 K CA -0.748 55.337 56.287 -0.336 0.000 0.844 286 K CB 2.133 34.513 32.500 -0.200 0.000 1.099 286 K HN 0.667 nan 8.250 nan 0.000 0.435 287 W N 4.752 125.599 121.300 -0.755 0.000 2.656 287 W HA 0.421 5.064 4.660 -0.028 0.000 0.327 287 W C -1.839 174.231 176.519 -0.748 0.000 1.041 287 W CA -0.745 56.288 57.345 -0.520 0.000 1.229 287 W CB 0.994 30.356 29.460 -0.162 0.000 1.397 287 W HN 0.509 nan 8.180 nan 0.000 0.479 288 F N 6.536 126.182 119.950 -0.505 0.000 2.610 288 F HA 0.275 4.785 4.527 -0.028 0.000 0.355 288 F C -1.900 173.632 175.800 -0.446 0.000 1.140 288 F CA -2.181 55.619 58.000 -0.334 0.000 1.037 288 F CB 1.285 40.155 39.000 -0.216 0.000 1.287 288 F HN -0.023 nan 8.300 nan 0.000 0.457 289 P HA 0.004 nan 4.420 nan 0.000 0.271 289 P C -0.517 176.824 177.300 0.068 0.000 1.220 289 P CA 0.285 63.366 63.100 -0.032 0.000 0.768 289 P CB 1.537 33.293 31.700 0.093 0.000 0.848 290 Y N 4.530 124.780 120.300 -0.084 0.000 2.569 290 Y HA 0.383 4.910 4.550 -0.038 0.000 0.278 290 Y C 0.162 176.031 175.900 -0.052 0.000 1.130 290 Y CA 0.722 58.782 58.100 -0.068 0.000 1.280 290 Y CB 0.570 38.977 38.460 -0.089 0.000 1.379 290 Y HN 0.157 nan 8.280 nan 0.000 0.508 291 L N 1.804 123.055 121.223 0.046 0.000 2.472 291 L HA 0.421 4.741 4.340 -0.033 0.000 0.260 291 L C -2.692 174.181 176.870 0.005 0.000 0.963 291 L CA -2.197 52.618 54.840 -0.043 0.000 0.829 291 L CB 2.870 44.905 42.059 -0.041 0.000 1.348 291 L HN -0.074 nan 8.230 nan 0.000 0.408 292 P HA 0.160 nan 4.420 nan 0.000 0.277 292 P C -0.643 176.647 177.300 -0.016 0.000 1.271 292 P CA -0.460 62.639 63.100 -0.001 0.000 0.795 292 P CB 1.104 32.798 31.700 -0.010 0.000 1.101 293 S N -0.694 115.003 115.700 -0.005 0.000 2.603 293 S HA 0.183 4.633 4.470 -0.033 0.000 0.268 293 S C 0.228 174.830 174.600 0.004 0.000 1.317 293 S CA -0.673 57.522 58.200 -0.007 0.000 1.012 293 S CB -0.053 63.158 63.200 0.018 0.000 0.926 293 S HN 0.227 nan 8.310 nan 0.000 0.539 294 V N 3.667 123.581 119.914 0.000 0.000 2.415 294 V HA 0.206 4.305 4.120 -0.033 0.000 0.267 294 V C 0.399 176.506 176.094 0.022 0.000 1.042 294 V CA -0.192 62.101 62.300 -0.011 0.000 1.000 294 V CB -0.304 31.448 31.823 -0.117 0.000 1.015 294 V HN 0.936 nan 8.190 nan 0.000 0.478 295 Q N 4.117 123.940 119.800 0.038 0.000 2.368 295 Q HA 0.488 4.808 4.340 -0.033 0.000 0.263 295 Q C -0.730 175.290 176.000 0.033 0.000 1.009 295 Q CA -0.747 55.080 55.803 0.040 0.000 0.818 295 Q CB 1.177 29.948 28.738 0.055 0.000 1.239 295 Q HN 0.540 nan 8.270 nan 0.000 0.464 296 N N 2.930 121.604 118.700 -0.043 0.000 2.408 296 N HA 0.079 4.798 4.740 -0.033 0.000 0.257 296 N C -0.973 174.608 175.510 0.119 0.000 1.064 296 N CA -0.170 52.803 53.050 -0.127 0.000 0.952 296 N CB 1.018 39.092 38.487 -0.688 0.000 1.093 296 N HN 0.656 nan 8.380 nan 0.000 0.490 297 D N 1.235 121.820 120.400 0.308 0.000 2.417 297 D HA 0.049 4.668 4.640 -0.033 0.000 0.250 297 D C 1.213 177.727 176.300 0.358 0.000 1.166 297 D CA 0.029 54.200 54.000 0.285 0.000 0.881 297 D CB 0.877 41.828 40.800 0.252 0.000 1.164 297 D HN 0.650 nan 8.370 nan 0.000 0.467 298 G N 2.405 111.315 108.800 0.185 0.000 2.509 298 G HA2 -0.243 3.697 3.960 -0.033 0.000 0.218 298 G HA3 -0.243 3.697 3.960 -0.033 0.000 0.218 298 G C 1.468 176.375 174.900 0.010 0.000 1.124 298 G CA 1.238 46.432 45.100 0.158 0.000 0.776 298 G HN 0.629 nan 8.290 nan 0.000 0.547 299 T N -1.866 112.575 114.554 -0.189 0.000 2.977 299 T HA 0.015 4.345 4.350 -0.033 0.000 0.271 299 T C 1.731 176.167 174.700 -0.441 0.000 1.105 299 T CA 0.620 62.486 62.100 -0.391 0.000 1.116 299 T CB -0.406 68.091 68.868 -0.617 0.000 0.878 299 T HN 0.311 nan 8.240 nan 0.000 0.509 300 F N -0.403 119.571 119.950 0.039 0.000 2.678 300 F HA 0.448 4.955 4.527 -0.033 0.000 0.305 300 F C 1.707 177.238 175.800 -0.448 0.000 1.090 300 F CA -0.890 57.038 58.000 -0.120 0.000 1.272 300 F CB -0.037 38.997 39.000 0.057 0.000 1.060 300 F HN 0.048 nan 8.300 nan 0.000 0.576 301 L N 1.128 122.249 121.223 -0.171 0.000 1.990 301 L HA -0.256 4.064 4.340 -0.033 0.000 0.213 301 L C 1.967 178.775 176.870 -0.103 0.000 1.072 301 L CA 2.007 56.761 54.840 -0.144 0.000 0.755 301 L CB -0.807 41.317 42.059 0.109 0.000 0.889 301 L HN -0.005 nan 8.230 nan 0.000 0.432 302 N N 0.053 118.722 118.700 -0.052 0.000 2.069 302 N HA -0.172 4.548 4.740 -0.033 0.000 0.191 302 N C 1.840 177.313 175.510 -0.061 0.000 1.031 302 N CA 1.791 54.819 53.050 -0.036 0.000 0.852 302 N CB -0.703 37.770 38.487 -0.023 0.000 1.018 302 N HN 0.541 nan 8.380 nan 0.000 0.423 303 A N 0.616 123.389 122.820 -0.078 0.000 1.908 303 A HA -0.015 4.285 4.320 -0.033 0.000 0.218 303 A C 2.304 179.772 177.584 -0.193 0.000 1.181 303 A CA 2.037 54.002 52.037 -0.121 0.000 0.627 303 A CB -0.987 17.959 19.000 -0.090 0.000 0.818 303 A HN 0.335 nan 8.150 nan 0.000 0.445 304 A N -0.719 121.963 122.820 -0.230 0.000 1.933 304 A HA -0.053 4.247 4.320 -0.033 0.000 0.218 304 A C 2.436 180.044 177.584 0.041 0.000 1.175 304 A CA 2.082 54.028 52.037 -0.152 0.000 0.628 304 A CB -0.713 18.117 19.000 -0.282 0.000 0.814 304 A HN 0.459 nan 8.150 nan 0.000 0.444 305 S N -0.468 115.239 115.700 0.012 0.000 2.371 305 S HA -0.103 4.347 4.470 -0.033 0.000 0.224 305 S C 1.825 176.451 174.600 0.042 0.000 1.029 305 S CA 1.303 59.538 58.200 0.058 0.000 0.978 305 S CB -0.241 62.986 63.200 0.044 0.000 0.833 305 S HN 0.705 nan 8.310 nan 0.000 0.466 306 E N 1.476 121.669 120.200 -0.011 0.000 2.110 306 E HA -0.077 4.253 4.350 -0.033 0.000 0.193 306 E C 2.278 178.853 176.600 -0.042 0.000 0.988 306 E CA 0.959 57.341 56.400 -0.030 0.000 0.804 306 E CB -0.235 29.433 29.700 -0.053 0.000 0.745 306 E HN 0.497 nan 8.360 nan 0.000 0.458 307 A N 1.293 124.060 122.820 -0.088 0.000 1.933 307 A HA -0.122 4.178 4.320 -0.033 0.000 0.218 307 A C 2.344 179.964 177.584 0.060 0.000 1.175 307 A CA 1.666 53.612 52.037 -0.152 0.000 0.628 307 A CB -0.552 18.133 19.000 -0.526 0.000 0.814 307 A HN 0.301 nan 8.150 nan 0.000 0.444 308 A N -0.246 122.723 122.820 0.248 0.000 1.897 308 A HA 0.251 4.551 4.320 -0.033 0.000 0.215 308 A C 2.499 180.155 177.584 0.121 0.000 1.181 308 A CA 1.820 54.045 52.037 0.312 0.000 0.620 308 A CB -0.970 18.195 19.000 0.276 0.000 0.821 308 A HN 0.982 nan 8.150 nan 0.000 0.443 309 A N -0.028 122.829 122.820 0.061 0.000 1.877 309 A HA -0.170 4.130 4.320 -0.033 0.000 0.216 309 A C 2.189 179.749 177.584 -0.040 0.000 1.186 309 A CA 1.643 53.685 52.037 0.008 0.000 0.620 309 A CB -0.474 18.530 19.000 0.007 0.000 0.822 309 A HN 0.499 nan 8.150 nan 0.000 0.443 310 R N -1.415 119.057 120.500 -0.047 0.000 2.241 310 R HA -0.011 4.309 4.340 -0.033 0.000 0.224 310 R C 0.744 176.974 176.300 -0.117 0.000 1.101 310 R CA 0.795 56.851 56.100 -0.073 0.000 0.995 310 R CB -0.125 30.134 30.300 -0.069 0.000 0.870 310 R HN 0.380 nan 8.270 nan 0.000 0.463 311 L N -1.695 119.426 121.223 -0.171 0.000 2.766 311 L HA 0.328 4.648 4.340 -0.033 0.000 0.242 311 L C 1.088 177.617 176.870 -0.568 0.000 1.136 311 L CA 0.722 55.349 54.840 -0.355 0.000 0.933 311 L CB 0.693 42.526 42.059 -0.378 0.000 1.241 311 L HN 0.298 nan 8.230 nan 0.000 0.522 312 G N -1.147 107.453 108.800 -0.333 0.000 2.137 312 G HA2 -0.326 3.614 3.960 -0.033 0.000 0.237 312 G HA3 -0.326 3.614 3.960 -0.033 0.000 0.237 312 G C 0.148 174.943 174.900 -0.175 0.000 1.002 312 G CA 0.030 44.986 45.100 -0.240 0.000 0.702 312 G HN 0.332 nan 8.290 nan 0.000 0.515 313 Y N -0.438 119.881 120.300 0.032 0.000 2.432 313 Y HA 0.616 5.146 4.550 -0.032 0.000 0.322 313 Y C 0.871 176.785 175.900 0.022 0.000 1.246 313 Y CA -1.177 56.939 58.100 0.027 0.000 1.268 313 Y CB 0.908 39.387 38.460 0.031 0.000 1.276 313 Y HN 0.140 nan 8.280 nan 0.000 0.499 314 Q N 0.815 120.736 119.800 0.202 0.000 2.222 314 Q HA 0.380 4.700 4.340 -0.033 0.000 0.252 314 Q C -0.684 175.366 176.000 0.085 0.000 0.926 314 Q CA -0.760 55.111 55.803 0.112 0.000 0.899 314 Q CB 1.693 30.482 28.738 0.085 0.000 1.250 314 Q HN 0.648 nan 8.270 nan 0.000 0.441 315 T N -1.750 112.853 114.554 0.083 0.000 2.856 315 T HA 0.804 5.133 4.350 -0.033 0.000 0.283 315 T C -0.236 174.523 174.700 0.098 0.000 1.008 315 T CA -0.891 61.260 62.100 0.085 0.000 0.997 315 T CB 0.978 69.906 68.868 0.101 0.000 0.992 315 T HN 0.467 nan 8.240 nan 0.000 0.454 316 V N -0.734 119.250 119.914 0.117 0.000 2.960 316 V HA 0.542 4.641 4.120 -0.033 0.000 0.315 316 V C -0.006 176.207 176.094 0.198 0.000 1.087 316 V CA -1.237 61.148 62.300 0.142 0.000 0.982 316 V CB 1.628 33.524 31.823 0.122 0.000 1.039 316 V HN 1.122 nan 8.190 nan 0.000 0.437 317 H N 2.170 121.302 119.070 0.103 0.000 2.955 317 H HA 0.467 5.003 4.556 -0.033 0.000 0.290 317 H C 0.444 175.861 175.328 0.149 0.000 1.047 317 H CA 0.214 56.329 56.048 0.112 0.000 1.484 317 H CB 1.153 30.966 29.762 0.084 0.000 1.501 317 H HN 1.146 nan 8.280 nan 0.000 0.521 318 A N 6.019 128.762 122.820 -0.128 0.000 2.520 318 A HA 0.043 4.343 4.320 -0.033 0.000 0.245 318 A C 0.255 177.840 177.584 0.000 0.000 1.072 318 A CA -0.386 51.688 52.037 0.062 0.000 0.761 318 A CB 0.203 19.168 19.000 -0.059 0.000 1.004 318 A HN 0.772 nan 8.150 nan 0.000 0.499 319 E N 2.281 122.631 120.200 0.250 0.000 2.283 319 E HA 0.169 4.499 4.350 -0.033 0.000 0.278 319 E C -0.045 176.755 176.600 0.334 0.000 1.027 319 E CA -0.173 56.324 56.400 0.161 0.000 0.843 319 E CB 0.863 30.609 29.700 0.077 0.000 1.062 319 E HN 0.732 nan 8.360 nan 0.000 0.401 320 Q N 0.695 120.594 119.800 0.165 0.000 2.421 320 Q HA 0.175 4.495 4.340 -0.033 0.000 0.255 320 Q C -0.056 176.158 176.000 0.356 0.000 1.013 320 Q CA 0.278 56.224 55.803 0.239 0.000 0.895 320 Q CB 0.806 29.480 28.738 -0.106 0.000 1.271 320 Q HN 0.290 nan 8.270 nan 0.000 0.460 321 S N 0.557 116.579 115.700 0.536 0.000 2.482 321 S HA 0.396 4.846 4.470 -0.033 0.000 0.303 321 S C -2.086 172.770 174.600 0.427 0.000 1.091 321 S CA -1.883 56.584 58.200 0.445 0.000 1.057 321 S CB 0.997 64.548 63.200 0.586 0.000 1.031 321 S HN 0.344 nan 8.310 nan 0.000 0.485 322 P HA 0.146 nan 4.420 nan 0.000 0.222 322 P C 0.813 178.180 177.300 0.113 0.000 1.153 322 P CA 0.357 63.574 63.100 0.194 0.000 0.798 322 P CB -0.275 31.509 31.700 0.140 0.000 0.796 323 G N -0.215 108.687 108.800 0.170 0.000 2.667 323 G HA2 0.411 4.351 3.960 -0.033 0.000 0.250 323 G HA3 0.411 4.351 3.960 -0.033 0.000 0.250 323 G C 0.105 175.060 174.900 0.091 0.000 1.212 323 G CA -0.010 45.168 45.100 0.129 0.000 0.874 323 G HN 0.250 nan 8.290 nan 0.000 0.561 324 G N -0.800 108.034 108.800 0.057 0.000 2.420 324 G HA2 0.561 4.501 3.960 -0.033 0.000 0.331 324 G HA3 0.561 4.501 3.960 -0.033 0.000 0.331 324 G C -0.977 173.929 174.900 0.009 0.000 1.168 324 G CA -0.329 44.793 45.100 0.037 0.000 0.936 324 G HN 0.411 nan 8.290 nan 0.000 0.479 325 E N 0.708 120.877 120.200 -0.051 0.000 2.234 325 E HA 0.120 4.450 4.350 -0.033 0.000 0.266 325 E C -0.101 176.437 176.600 -0.103 0.000 0.877 325 E CA -0.532 55.810 56.400 -0.096 0.000 0.758 325 E CB 2.093 31.636 29.700 -0.263 0.000 1.170 325 E HN 0.648 nan 8.360 nan 0.000 0.415 326 D N 3.313 123.660 120.400 -0.089 0.000 2.371 326 D HA -0.148 4.472 4.640 -0.033 0.000 0.221 326 D C 1.373 177.542 176.300 -0.220 0.000 0.986 326 D CA 0.121 54.019 54.000 -0.170 0.000 0.899 326 D CB -0.355 40.325 40.800 -0.200 0.000 0.902 326 D HN 0.377 nan 8.370 nan 0.000 0.530 327 F N 1.781 121.585 119.950 -0.244 0.000 2.192 327 F HA -0.140 4.366 4.527 -0.035 0.000 0.301 327 F C 2.363 178.072 175.800 -0.152 0.000 1.079 327 F CA 1.455 59.384 58.000 -0.118 0.000 1.303 327 F CB -0.155 38.694 39.000 -0.251 0.000 1.024 327 F HN 0.073 nan 8.300 nan 0.000 0.494 328 A N 0.425 123.200 122.820 -0.075 0.000 1.986 328 A HA -0.192 4.108 4.320 -0.033 0.000 0.220 328 A C 2.253 179.732 177.584 -0.175 0.000 1.171 328 A CA 1.843 53.824 52.037 -0.094 0.000 0.640 328 A CB -1.112 17.840 19.000 -0.079 0.000 0.811 328 A HN 0.518 nan 8.150 nan 0.000 0.451 329 L N -2.118 118.930 121.223 -0.291 0.000 2.093 329 L HA -0.211 4.109 4.340 -0.033 0.000 0.208 329 L C 2.519 179.204 176.870 -0.307 0.000 1.085 329 L CA 1.378 56.031 54.840 -0.312 0.000 0.755 329 L CB -0.651 41.174 42.059 -0.390 0.000 0.904 329 L HN 0.541 nan 8.230 nan 0.000 0.435 330 Y N -0.153 119.969 120.300 -0.297 0.000 2.181 330 Y HA -0.273 4.257 4.550 -0.034 0.000 0.288 330 Y C 2.691 178.418 175.900 -0.289 0.000 1.146 330 Y CA 0.905 58.794 58.100 -0.351 0.000 1.164 330 Y CB -0.265 37.828 38.460 -0.611 0.000 0.982 330 Y HN 0.197 nan 8.280 nan 0.000 0.515 331 Q N 0.267 119.984 119.800 -0.138 0.000 2.369 331 Q HA -0.161 4.159 4.340 -0.033 0.000 0.206 331 Q C 1.591 177.575 176.000 -0.027 0.000 0.963 331 Q CA 1.268 57.032 55.803 -0.066 0.000 0.894 331 Q CB -0.072 28.660 28.738 -0.011 0.000 0.965 331 Q HN 0.700 nan 8.270 nan 0.000 0.475 332 E N -0.383 119.791 120.200 -0.043 0.000 2.478 332 E HA -0.037 4.293 4.350 -0.033 0.000 0.194 332 E C 1.133 177.723 176.600 -0.016 0.000 1.045 332 E CA 0.236 56.622 56.400 -0.022 0.000 0.868 332 E CB 0.318 30.002 29.700 -0.028 0.000 0.885 332 E HN 0.036 nan 8.360 nan 0.000 0.505 333 K N 0.911 121.300 120.400 -0.019 0.000 2.240 333 K HA 0.273 4.573 4.320 -0.033 0.000 0.202 333 K C 1.406 178.004 176.600 -0.002 0.000 1.053 333 K CA 0.482 56.764 56.287 -0.008 0.000 0.973 333 K CB 0.569 33.066 32.500 -0.005 0.000 0.924 333 K HN 0.284 nan 8.250 nan 0.000 0.477 334 I N -0.955 119.609 120.570 -0.010 0.000 2.934 334 I HA 0.469 4.619 4.170 -0.033 0.000 0.306 334 I C -2.876 173.251 176.117 0.018 0.000 1.110 334 I CA -2.981 58.318 61.300 -0.001 0.000 1.019 334 I CB 2.179 40.162 38.000 -0.028 0.000 1.227 334 I HN -0.268 nan 8.210 nan 0.000 0.434 335 P HA 0.310 nan 4.420 nan 0.000 0.265 335 P C -0.376 177.012 177.300 0.148 0.000 1.193 335 P CA 0.185 63.400 63.100 0.191 0.000 0.765 335 P CB 0.661 32.552 31.700 0.318 0.000 0.823 336 G N 1.335 110.246 108.800 0.185 0.000 2.692 336 G HA2 0.644 4.584 3.960 -0.033 0.000 0.291 336 G HA3 0.644 4.584 3.960 -0.033 0.000 0.291 336 G C -2.279 172.798 174.900 0.295 0.000 1.423 336 G CA -0.390 44.724 45.100 0.023 0.000 0.843 336 G HN 0.336 nan 8.290 nan 0.000 0.486 337 F N 0.627 120.615 119.950 0.063 0.000 2.579 337 F HA 0.653 5.160 4.527 -0.033 0.000 0.325 337 F C -1.417 174.569 175.800 0.311 0.000 1.162 337 F CA -0.906 57.275 58.000 0.302 0.000 0.946 337 F CB 1.968 41.251 39.000 0.472 0.000 1.211 337 F HN 0.394 nan 8.300 nan 0.000 0.447 338 F N 6.693 126.515 119.950 -0.214 0.000 2.444 338 F HA 0.701 5.207 4.527 -0.035 0.000 0.342 338 F C -0.851 174.755 175.800 -0.323 0.000 1.121 338 F CA -0.795 56.976 58.000 -0.381 0.000 0.997 338 F CB 1.204 39.837 39.000 -0.611 0.000 1.130 338 F HN 0.277 nan 8.300 nan 0.000 0.454 339 V N 2.211 121.876 119.914 -0.416 0.000 2.960 339 V HA 0.593 4.693 4.120 -0.033 0.000 0.315 339 V C -0.647 175.310 176.094 -0.228 0.000 1.087 339 V CA -1.275 60.878 62.300 -0.244 0.000 0.982 339 V CB 1.249 33.093 31.823 0.035 0.000 1.039 339 V HN 0.878 nan 8.190 nan 0.000 0.437 343 T N -0.938 113.582 114.554 -0.057 0.000 3.209 343 T HA 0.216 4.546 4.350 -0.033 0.000 0.295 343 T C 0.687 175.297 174.700 -0.149 0.000 0.977 343 T CA 0.165 62.168 62.100 -0.161 0.000 0.922 343 T CB 0.021 68.705 68.868 -0.306 0.000 1.152 343 T HN 1.381 nan 8.240 nan 0.000 0.527 344 N N 1.502 120.140 118.700 -0.102 0.000 2.686 344 N HA -0.107 4.613 4.740 -0.033 0.000 0.261 344 N C 0.419 175.850 175.510 -0.132 0.000 1.001 344 N CA 0.823 53.814 53.050 -0.098 0.000 0.764 344 N CB -1.204 37.238 38.487 -0.076 0.000 0.898 344 N HN 0.842 nan 8.380 nan 0.000 0.544 345 G N -0.743 107.964 108.800 -0.154 0.000 2.531 345 G HA2 0.508 4.447 3.960 -0.033 0.000 0.281 345 G HA3 0.508 4.447 3.960 -0.033 0.000 0.281 345 G C 0.658 175.464 174.900 -0.157 0.000 1.382 345 G CA 0.428 45.407 45.100 -0.203 0.000 1.045 345 G HN 0.326 nan 8.290 nan 0.000 0.533 346 T N -0.656 113.800 114.554 -0.164 0.000 3.115 346 T HA 0.250 4.580 4.350 -0.033 0.000 0.256 346 T C 0.197 174.817 174.700 -0.134 0.000 0.970 346 T CA 0.053 62.075 62.100 -0.130 0.000 1.010 346 T CB 0.425 69.226 68.868 -0.111 0.000 1.151 346 T HN 0.361 nan 8.240 nan 0.000 0.479 347 E N 1.848 121.977 120.200 -0.117 0.000 2.221 347 E HA 0.438 4.768 4.350 -0.033 0.000 0.268 347 E C -0.491 176.149 176.600 0.068 0.000 0.933 347 E CA -0.512 55.825 56.400 -0.106 0.000 0.809 347 E CB 1.536 31.145 29.700 -0.150 0.000 1.190 347 E HN 0.182 nan 8.360 nan 0.000 0.406 348 E N 0.783 120.995 120.200 0.020 0.000 2.410 348 E HA 0.036 4.366 4.350 -0.033 0.000 0.255 348 E C 0.117 176.898 176.600 0.303 0.000 1.194 348 E CA -0.105 56.306 56.400 0.018 0.000 0.955 348 E CB 0.357 30.010 29.700 -0.079 0.000 0.988 348 E HN 0.307 nan 8.360 nan 0.000 0.461 349 W N 0.917 122.340 121.300 0.206 0.000 2.293 349 W HA -0.043 4.596 4.660 -0.035 0.000 0.342 349 W C 1.381 178.015 176.519 0.192 0.000 1.274 349 W CA 0.710 58.107 57.345 0.087 0.000 1.290 349 W CB -0.682 28.844 29.460 0.111 0.000 1.176 349 W HN 0.779 nan 8.180 nan 0.000 0.570 350 H N -2.306 116.799 119.070 0.059 0.000 3.863 350 H HA -0.245 4.294 4.556 -0.030 0.000 0.160 350 H C 0.432 175.818 175.328 0.097 0.000 0.870 350 H CA 1.200 57.273 56.048 0.042 0.000 1.247 350 H CB -1.372 28.430 29.762 0.067 0.000 0.921 350 H HN 0.528 nan 8.280 nan 0.000 0.421 351 H N 2.755 121.951 119.070 0.211 0.000 2.764 351 H HA 0.052 4.592 4.556 -0.028 0.000 0.341 351 H C -1.591 173.837 175.328 0.168 0.000 1.072 351 H CA -1.081 55.072 56.048 0.175 0.000 1.444 351 H CB 1.148 31.022 29.762 0.186 0.000 1.458 351 H HN -0.044 nan 8.280 nan 0.000 0.572 352 P HA -0.127 nan 4.420 nan 0.000 0.219 352 P C 0.110 177.472 177.300 0.103 0.000 1.146 352 P CA 1.762 64.820 63.100 -0.070 0.000 0.808 352 P CB 0.304 31.894 31.700 -0.182 0.000 0.779 353 A N -1.864 121.128 122.820 0.286 0.000 2.460 353 A HA 0.181 4.481 4.320 -0.033 0.000 0.258 353 A C 0.318 178.080 177.584 0.297 0.000 1.300 353 A CA -0.645 51.568 52.037 0.294 0.000 0.913 353 A CB -1.399 17.775 19.000 0.289 0.000 1.031 353 A HN 0.100 nan 8.150 nan 0.000 0.512 354 F N 2.900 122.984 119.950 0.223 0.000 2.612 354 F HA 0.273 4.783 4.527 -0.028 0.000 0.389 354 F C 0.862 176.743 175.800 0.135 0.000 1.055 354 F CA 1.242 59.351 58.000 0.180 0.000 1.232 354 F CB 0.502 39.637 39.000 0.225 0.000 1.044 354 F HN 0.245 nan 8.300 nan 0.000 0.560 355 T N 4.578 118.764 114.554 -0.614 0.000 2.858 355 T HA 0.765 5.095 4.350 -0.033 0.000 0.285 355 T C -1.148 173.105 174.700 -0.744 0.000 1.052 355 T CA -1.067 60.739 62.100 -0.490 0.000 1.009 355 T CB 1.928 70.650 68.868 -0.243 0.000 1.241 355 T HN 0.800 nan 8.240 nan 0.000 0.542 356 L N 0.516 121.500 121.223 -0.397 0.000 2.565 356 L HA 0.408 4.728 4.340 -0.033 0.000 0.261 356 L C -1.698 175.042 176.870 -0.218 0.000 0.932 356 L CA -0.740 53.886 54.840 -0.357 0.000 0.878 356 L CB 2.208 44.078 42.059 -0.316 0.000 1.333 356 L HN 0.810 nan 8.230 nan 0.000 0.409 357 D N 3.265 123.540 120.400 -0.208 0.000 2.336 357 D HA 0.087 4.707 4.640 -0.033 0.000 0.249 357 D C 0.686 176.938 176.300 -0.080 0.000 1.213 357 D CA 0.147 54.078 54.000 -0.116 0.000 0.870 357 D CB 1.435 42.180 40.800 -0.091 0.000 1.076 357 D HN 0.610 nan 8.370 nan 0.000 0.483 358 E N 2.191 122.382 120.200 -0.016 0.000 2.268 358 E HA -0.186 4.144 4.350 -0.033 0.000 0.195 358 E C 1.177 177.902 176.600 0.209 0.000 0.995 358 E CA 0.407 56.840 56.400 0.055 0.000 0.836 358 E CB 0.311 29.989 29.700 -0.037 0.000 0.763 358 E HN 0.414 nan 8.360 nan 0.000 0.491 359 E N 1.032 121.340 120.200 0.180 0.000 2.267 359 E HA -0.150 4.180 4.350 -0.033 0.000 0.197 359 E C 1.625 178.308 176.600 0.140 0.000 0.998 359 E CA 1.059 57.565 56.400 0.177 0.000 0.830 359 E CB -0.142 29.599 29.700 0.070 0.000 0.751 359 E HN 0.261 nan 8.360 nan 0.000 0.491 360 A N -0.190 122.717 122.820 0.146 0.000 2.168 360 A HA -0.019 4.281 4.320 -0.033 0.000 0.215 360 A C 2.010 179.848 177.584 0.423 0.000 1.152 360 A CA 0.557 52.707 52.037 0.189 0.000 0.716 360 A CB -0.442 18.606 19.000 0.080 0.000 0.794 360 A HN 0.334 nan 8.150 nan 0.000 0.465 361 L N -0.932 120.574 121.223 0.471 0.000 2.093 361 L HA -0.136 4.184 4.340 -0.033 0.000 0.208 361 L C 2.721 179.736 176.870 0.241 0.000 1.085 361 L CA 1.663 56.707 54.840 0.340 0.000 0.755 361 L CB -0.642 41.575 42.059 0.265 0.000 0.904 361 L HN 0.330 nan 8.230 nan 0.000 0.435 362 T N -0.761 113.933 114.554 0.232 0.000 2.737 362 T HA -0.145 4.185 4.350 -0.033 0.000 0.265 362 T C 1.998 176.795 174.700 0.161 0.000 1.038 362 T CA 1.351 63.549 62.100 0.164 0.000 1.144 362 T CB -0.212 68.649 68.868 -0.011 0.000 0.866 362 T HN 0.044 nan 8.240 nan 0.000 0.434 363 V N 1.857 121.801 119.914 0.051 0.000 2.261 363 V HA -0.182 3.918 4.120 -0.033 0.000 0.246 363 V C 2.933 179.045 176.094 0.030 0.000 1.047 363 V CA 1.867 64.043 62.300 -0.207 0.000 1.015 363 V CB -1.295 30.223 31.823 -0.508 0.000 0.642 363 V HN 0.535 nan 8.190 nan 0.000 0.446 364 A N 0.756 123.665 122.820 0.148 0.000 1.877 364 A HA -0.209 4.091 4.320 -0.033 0.000 0.216 364 A C 2.567 180.374 177.584 0.373 0.000 1.186 364 A CA 2.422 54.634 52.037 0.291 0.000 0.620 364 A CB -0.860 18.270 19.000 0.218 0.000 0.822 364 A HN 0.692 nan 8.150 nan 0.000 0.443 365 S N -0.384 115.458 115.700 0.237 0.000 2.368 365 S HA -0.261 4.189 4.470 -0.033 0.000 0.225 365 S C 1.997 176.753 174.600 0.260 0.000 1.030 365 S CA 1.521 59.865 58.200 0.240 0.000 0.999 365 S CB -0.592 62.743 63.200 0.225 0.000 0.844 365 S HN 0.675 nan 8.310 nan 0.000 0.459 366 Q N -0.462 119.492 119.800 0.256 0.000 2.079 366 Q HA -0.065 4.255 4.340 -0.033 0.000 0.200 366 Q C 2.046 178.181 176.000 0.225 0.000 0.974 366 Q CA 1.561 57.500 55.803 0.227 0.000 0.840 366 Q CB -0.393 28.510 28.738 0.276 0.000 0.898 366 Q HN 0.756 nan 8.270 nan 0.000 0.430 367 Y N 0.246 120.636 120.300 0.150 0.000 2.128 367 Y HA -0.261 4.269 4.550 -0.034 0.000 0.284 367 Y C 1.606 177.416 175.900 -0.149 0.000 1.154 367 Y CA 1.629 59.729 58.100 -0.001 0.000 1.149 367 Y CB -0.278 38.114 38.460 -0.114 0.000 0.976 367 Y HN 0.018 nan 8.280 nan 0.000 0.505 368 F N -0.518 119.439 119.950 0.012 0.000 2.367 368 F HA -0.006 4.502 4.527 -0.032 0.000 0.298 368 F C 2.463 178.192 175.800 -0.117 0.000 1.094 368 F CA 0.738 58.671 58.000 -0.111 0.000 1.409 368 F CB -0.685 38.335 39.000 0.033 0.000 1.064 368 F HN 0.160 nan 8.300 nan 0.000 0.528 369 A N -0.027 122.862 122.820 0.115 0.000 1.858 369 A HA -0.238 4.062 4.320 -0.033 0.000 0.216 369 A C 2.050 179.598 177.584 -0.061 0.000 1.190 369 A CA 1.999 54.070 52.037 0.057 0.000 0.617 369 A CB -0.754 18.288 19.000 0.069 0.000 0.827 369 A HN 0.294 nan 8.150 nan 0.000 0.443 370 E N -0.519 119.609 120.200 -0.120 0.000 2.106 370 E HA -0.145 4.185 4.350 -0.033 0.000 0.192 370 E C 1.805 178.235 176.600 -0.283 0.000 0.984 370 E CA 1.079 57.374 56.400 -0.175 0.000 0.806 370 E CB -0.340 29.265 29.700 -0.159 0.000 0.750 370 E HN 0.429 nan 8.360 nan 0.000 0.458 371 L N 0.190 121.135 121.223 -0.464 0.000 2.042 371 L HA -0.099 4.221 4.340 -0.033 0.000 0.210 371 L C 2.134 178.725 176.870 -0.466 0.000 1.076 371 L CA 2.265 56.750 54.840 -0.591 0.000 0.749 371 L CB -0.975 40.532 42.059 -0.920 0.000 0.893 371 L HN 0.167 nan 8.230 nan 0.000 0.432 372 A N -1.084 121.530 122.820 -0.343 0.000 1.883 372 A HA -0.173 4.127 4.320 -0.033 0.000 0.217 372 A C 2.253 179.734 177.584 -0.172 0.000 1.186 372 A CA 2.194 54.082 52.037 -0.248 0.000 0.624 372 A CB -1.192 17.727 19.000 -0.134 0.000 0.822 372 A HN 0.320 nan 8.150 nan 0.000 0.444 373 V N 0.077 119.909 119.914 -0.137 0.000 2.343 373 V HA -0.271 3.829 4.120 -0.033 0.000 0.247 373 V C 2.416 178.448 176.094 -0.102 0.000 1.051 373 V CA 2.075 64.317 62.300 -0.095 0.000 1.036 373 V CB -0.709 31.067 31.823 -0.077 0.000 0.654 373 V HN 0.566 nan 8.190 nan 0.000 0.451 374 I N -0.588 119.896 120.570 -0.144 0.000 2.202 374 I HA -0.176 3.974 4.170 -0.033 0.000 0.242 374 I C 2.392 178.449 176.117 -0.100 0.000 1.091 374 I CA 1.085 62.310 61.300 -0.125 0.000 1.368 374 I CB -0.397 37.508 38.000 -0.158 0.000 1.058 374 I HN 0.116 nan 8.210 nan 0.000 0.410 375 V N 1.094 120.915 119.914 -0.154 0.000 2.287 375 V HA -0.291 3.809 4.120 -0.033 0.000 0.248 375 V C 2.393 178.489 176.094 0.004 0.000 1.053 375 V CA 1.814 64.068 62.300 -0.076 0.000 1.027 375 V CB -0.514 31.165 31.823 -0.240 0.000 0.646 375 V HN 0.374 nan 8.190 nan 0.000 0.447 376 L N 0.446 121.650 121.223 -0.033 0.000 2.191 376 L HA -0.187 4.133 4.340 -0.033 0.000 0.212 376 L C 2.562 179.436 176.870 0.007 0.000 1.103 376 L CA 1.893 56.732 54.840 -0.003 0.000 0.769 376 L CB -0.510 41.536 42.059 -0.021 0.000 0.908 376 L HN 0.614 nan 8.230 nan 0.000 0.438 377 E N -2.132 118.065 120.200 -0.006 0.000 2.447 377 E HA -0.101 4.229 4.350 -0.033 0.000 0.195 377 E C 1.767 178.373 176.600 0.010 0.000 1.028 377 E CA 0.960 57.359 56.400 -0.001 0.000 0.876 377 E CB 0.140 29.831 29.700 -0.015 0.000 0.885 377 E HN 0.159 nan 8.360 nan 0.000 0.500 378 T N -0.020 114.548 114.554 0.024 0.000 2.978 378 T HA 0.218 4.548 4.350 -0.033 0.000 0.248 378 T C 0.925 175.665 174.700 0.067 0.000 1.018 378 T CA -0.439 61.682 62.100 0.035 0.000 1.026 378 T CB -0.015 68.869 68.868 0.027 0.000 1.032 378 T HN 0.174 nan 8.240 nan 0.000 0.485 379 I N 0.000 120.641 120.570 0.118 0.000 2.984 379 I HA 0.000 4.150 4.170 -0.033 0.000 0.288 379 I CA 0.000 61.396 61.300 0.161 0.000 1.566 379 I CB 0.000 38.156 38.000 0.259 0.000 1.214 379 I HN 0.000 nan 8.210 nan 0.000 0.494