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 2ako_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRIVVKVGSH VISEENTLSF ERLKNLVAFL AKLXEKYEVI LVTSAAISAG DATA SEQUENCE HTKLDIDRKN LINKQVLAAI GQPFLISVYN ELLAKFNKLG GQILLTGKDF DATA SEQUENCE DSRKATKHAK NAIDXXINLG ILPIINENDA TAIEEIVFGD NDSLSAYATH DATA SEQUENCE FFDADLLVIL SDIDGFYDKN PSEFSDAKRL EKITHIKEEW LXXXXXXXXX DATA SEQUENCE HGTGGIVTKL KAAKFLLEHN KKXFLASGFD LSVAKTFLLE DKQIGGTLFE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.696 176.600 0.160 0.000 0.988 2 K CA 0.000 56.366 56.287 0.132 0.000 0.838 2 K CB 0.000 32.625 32.500 0.208 0.000 1.064 3 R N 5.502 126.052 120.500 0.083 0.000 2.621 3 R HA 0.665 5.004 4.340 -0.001 0.000 0.292 3 R C -0.950 175.340 176.300 -0.016 0.000 0.969 3 R CA -0.766 55.365 56.100 0.052 0.000 0.887 3 R CB 1.018 31.350 30.300 0.054 0.000 1.180 3 R HN 0.672 nan 8.270 nan 0.000 0.450 4 I N 0.466 121.000 120.570 -0.059 0.000 2.730 4 I HA 0.553 4.722 4.170 -0.001 0.000 0.298 4 I C -1.254 174.839 176.117 -0.041 0.000 1.089 4 I CA -1.164 60.075 61.300 -0.101 0.000 1.041 4 I CB 2.406 40.242 38.000 -0.273 0.000 1.235 4 I HN 0.218 nan 8.210 nan 0.000 0.423 5 V N 5.421 125.327 119.914 -0.013 0.000 2.435 5 V HA 0.421 4.540 4.120 -0.001 0.000 0.290 5 V C 0.040 176.131 176.094 -0.004 0.000 1.030 5 V CA -0.621 61.684 62.300 0.009 0.000 0.881 5 V CB 1.642 33.491 31.823 0.043 0.000 0.983 5 V HN 0.562 nan 8.190 nan 0.000 0.445 6 V N 5.224 125.129 119.914 -0.016 0.000 2.370 6 V HA 0.466 4.586 4.120 -0.001 0.000 0.283 6 V C 0.108 176.207 176.094 0.007 0.000 1.023 6 V CA -0.730 61.568 62.300 -0.003 0.000 0.857 6 V CB 1.641 33.442 31.823 -0.037 0.000 0.985 6 V HN 0.774 nan 8.190 nan 0.000 0.443 7 K N 4.240 124.652 120.400 0.020 0.000 2.274 7 K HA 0.602 4.921 4.320 -0.001 0.000 0.262 7 K C -1.612 175.001 176.600 0.022 0.000 0.961 7 K CA -0.407 55.888 56.287 0.012 0.000 0.833 7 K CB 1.977 34.476 32.500 -0.002 0.000 1.102 7 K HN 0.491 nan 8.250 nan 0.000 0.436 8 V N 4.228 124.156 119.914 0.023 0.000 2.409 8 V HA 0.565 4.684 4.120 -0.001 0.000 0.291 8 V C 0.210 176.307 176.094 0.006 0.000 1.020 8 V CA -0.381 61.937 62.300 0.029 0.000 0.848 8 V CB 1.289 33.147 31.823 0.057 0.000 0.990 8 V HN 0.910 nan 8.190 nan 0.000 0.430 9 G N 3.408 112.203 108.800 -0.008 0.000 2.599 9 G HA2 0.304 4.264 3.960 -0.001 0.000 0.264 9 G HA3 0.304 4.264 3.960 -0.001 0.000 0.264 9 G C 1.009 175.878 174.900 -0.051 0.000 1.200 9 G CA 0.399 45.472 45.100 -0.045 0.000 0.896 9 G HN 0.892 nan 8.290 nan 0.000 0.536 10 S N -0.976 114.660 115.700 -0.107 0.000 2.368 10 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 10 S C 1.930 176.523 174.600 -0.012 0.000 1.029 10 S CA 1.761 59.912 58.200 -0.082 0.000 0.988 10 S CB -0.520 62.613 63.200 -0.112 0.000 0.838 10 S HN 0.656 nan 8.310 nan 0.000 0.462 11 H N -0.246 118.843 119.070 0.032 0.000 2.353 11 H HA -0.071 4.485 4.556 -0.001 0.000 0.298 11 H C 2.108 177.454 175.328 0.031 0.000 1.103 11 H CA 1.566 57.671 56.048 0.095 0.000 1.293 11 H CB -0.094 29.780 29.762 0.186 0.000 1.372 11 H HN 0.250 nan 8.280 nan 0.000 0.501 12 V N 1.398 121.335 119.914 0.038 0.000 2.626 12 V HA -0.173 3.946 4.120 -0.001 0.000 0.252 12 V C 1.930 177.818 176.094 -0.344 0.000 1.067 12 V CA 1.807 63.883 62.300 -0.373 0.000 1.081 12 V CB -0.317 31.375 31.823 -0.218 0.000 0.686 12 V HN 0.511 nan 8.190 nan 0.000 0.468 13 I N -3.931 116.541 120.570 -0.164 0.000 4.025 13 I HA 0.356 4.525 4.170 -0.001 0.000 0.336 13 I C 0.399 176.426 176.117 -0.151 0.000 1.390 13 I CA -0.018 61.180 61.300 -0.169 0.000 1.099 13 I CB 0.346 38.261 38.000 -0.142 0.000 1.049 13 I HN 0.038 nan 8.210 nan 0.000 0.394 14 S N 0.975 116.628 115.700 -0.078 0.000 2.621 14 S HA 0.573 5.042 4.470 -0.001 0.000 0.302 14 S C -0.170 174.438 174.600 0.014 0.000 1.093 14 S CA -0.621 57.559 58.200 -0.033 0.000 1.017 14 S CB 2.334 65.545 63.200 0.019 0.000 1.077 14 S HN 0.187 nan 8.310 nan 0.000 0.517 15 E N 0.904 121.118 120.200 0.024 0.000 2.518 15 E HA 0.292 4.642 4.350 -0.001 0.000 0.241 15 E C 1.108 177.744 176.600 0.060 0.000 0.899 15 E CA -0.778 55.658 56.400 0.059 0.000 0.888 15 E CB 0.237 29.974 29.700 0.060 0.000 1.426 15 E HN 0.630 nan 8.360 nan 0.000 0.401 16 E N 0.677 120.913 120.200 0.060 0.000 2.017 16 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 16 E C 0.439 177.073 176.600 0.056 0.000 0.997 16 E CA 1.228 57.658 56.400 0.050 0.000 0.804 16 E CB 0.119 29.846 29.700 0.045 0.000 0.757 16 E HN 0.266 nan 8.360 nan 0.000 0.448 17 N N 0.057 118.805 118.700 0.079 0.000 2.291 17 N HA 0.057 4.797 4.740 -0.001 0.000 0.244 17 N C -0.780 174.806 175.510 0.126 0.000 1.216 17 N CA 0.294 53.418 53.050 0.122 0.000 0.879 17 N CB 1.364 39.931 38.487 0.133 0.000 1.167 17 N HN 0.204 nan 8.380 nan 0.000 0.515 18 T N -2.845 111.770 114.554 0.102 0.000 2.841 18 T HA 0.503 4.853 4.350 -0.001 0.000 0.296 18 T C -0.175 174.544 174.700 0.032 0.000 1.166 18 T CA -0.682 61.484 62.100 0.111 0.000 1.007 18 T CB 1.541 70.503 68.868 0.157 0.000 1.253 18 T HN -0.142 nan 8.240 nan 0.000 0.511 19 L N 1.681 122.869 121.223 -0.059 0.000 2.417 19 L HA 0.428 4.767 4.340 -0.001 0.000 0.268 19 L C 0.940 177.605 176.870 -0.342 0.000 1.158 19 L CA -0.676 53.969 54.840 -0.326 0.000 0.819 19 L CB 1.307 42.926 42.059 -0.733 0.000 1.112 19 L HN 0.875 nan 8.230 nan 0.000 0.458 20 S N 1.617 117.145 115.700 -0.286 0.000 3.036 20 S HA 0.175 4.644 4.470 -0.001 0.000 0.301 20 S C 1.038 175.500 174.600 -0.229 0.000 1.205 20 S CA -0.454 57.647 58.200 -0.165 0.000 0.999 20 S CB -0.345 62.783 63.200 -0.119 0.000 1.337 20 S HN 0.440 nan 8.310 nan 0.000 0.515 21 F N 2.424 122.358 119.950 -0.028 0.000 2.161 21 F HA -0.075 4.451 4.527 -0.002 0.000 0.300 21 F C 2.365 178.148 175.800 -0.028 0.000 1.089 21 F CA 1.658 59.634 58.000 -0.040 0.000 1.282 21 F CB -0.216 38.772 39.000 -0.020 0.000 1.010 21 F HN 0.590 nan 8.300 nan 0.000 0.485 22 E N 0.664 120.949 120.200 0.142 0.000 2.038 22 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 22 E C 2.348 178.971 176.600 0.038 0.000 1.000 22 E CA 1.457 57.908 56.400 0.085 0.000 0.803 22 E CB -0.075 29.669 29.700 0.072 0.000 0.750 22 E HN 0.330 nan 8.360 nan 0.000 0.448 23 R N -0.035 120.454 120.500 -0.018 0.000 2.148 23 R HA -0.039 4.300 4.340 -0.001 0.000 0.223 23 R C 2.580 178.855 176.300 -0.041 0.000 1.088 23 R CA 0.694 56.759 56.100 -0.057 0.000 0.985 23 R CB -0.174 30.029 30.300 -0.162 0.000 0.880 23 R HN 0.305 nan 8.270 nan 0.000 0.451 24 L N 0.796 121.978 121.223 -0.068 0.000 2.027 24 L HA -0.185 4.155 4.340 -0.001 0.000 0.206 24 L C 2.626 179.520 176.870 0.040 0.000 1.074 24 L CA 1.412 56.212 54.840 -0.067 0.000 0.745 24 L CB -0.327 41.598 42.059 -0.222 0.000 0.898 24 L HN 0.106 nan 8.230 nan 0.000 0.433 25 K N 0.041 120.482 120.400 0.069 0.000 2.032 25 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 25 K C 1.945 178.634 176.600 0.149 0.000 1.048 25 K CA 1.725 58.087 56.287 0.124 0.000 0.927 25 K CB 0.020 32.590 32.500 0.117 0.000 0.712 25 K HN 0.247 nan 8.250 nan 0.000 0.441 26 N N 1.063 119.829 118.700 0.110 0.000 2.104 26 N HA -0.186 4.553 4.740 -0.001 0.000 0.190 26 N C 1.688 177.293 175.510 0.158 0.000 1.024 26 N CA 1.060 54.178 53.050 0.113 0.000 0.853 26 N CB -0.421 38.103 38.487 0.061 0.000 1.008 26 N HN 0.167 nan 8.380 nan 0.000 0.424 27 L N 0.864 122.177 121.223 0.151 0.000 2.017 27 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 27 L C 1.989 178.986 176.870 0.212 0.000 1.073 27 L CA 1.388 56.356 54.840 0.212 0.000 0.745 27 L CB -0.696 41.466 42.059 0.172 0.000 0.894 27 L HN -0.080 nan 8.230 nan 0.000 0.432 28 V N 0.199 120.229 119.914 0.194 0.000 2.407 28 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 28 V C 2.820 178.946 176.094 0.055 0.000 1.055 28 V CA 1.561 63.963 62.300 0.170 0.000 1.049 28 V CB -1.294 30.686 31.823 0.262 0.000 0.662 28 V HN 0.638 nan 8.190 nan 0.000 0.455 29 A N -0.408 122.498 122.820 0.144 0.000 1.902 29 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 29 A C 2.124 179.716 177.584 0.012 0.000 1.181 29 A CA 1.928 53.987 52.037 0.036 0.000 0.623 29 A CB -0.683 18.469 19.000 0.252 0.000 0.818 29 A HN 0.499 nan 8.150 nan 0.000 0.443 30 F N 0.756 120.683 119.950 -0.038 0.000 2.102 30 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 30 F C 1.884 177.658 175.800 -0.044 0.000 1.105 30 F CA 1.381 59.371 58.000 -0.017 0.000 1.239 30 F CB -0.677 38.341 39.000 0.031 0.000 0.991 30 F HN 0.143 nan 8.300 nan 0.000 0.474 31 L N -0.177 120.959 121.223 -0.144 0.000 2.083 31 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 31 L C 2.751 179.480 176.870 -0.235 0.000 1.083 31 L CA 1.146 55.831 54.840 -0.258 0.000 0.752 31 L CB -1.207 40.764 42.059 -0.148 0.000 0.899 31 L HN 0.191 nan 8.230 nan 0.000 0.433 32 A N 0.109 122.738 122.820 -0.318 0.000 1.972 32 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 32 A C 2.320 179.743 177.584 -0.267 0.000 1.169 32 A CA 1.708 53.486 52.037 -0.432 0.000 0.635 32 A CB -0.277 18.058 19.000 -1.109 0.000 0.810 32 A HN 0.334 nan 8.150 nan 0.000 0.446 33 K N -0.677 119.614 120.400 -0.183 0.000 2.076 33 K HA 0.175 4.494 4.320 -0.001 0.000 0.204 33 K C 0.608 177.174 176.600 -0.056 0.000 1.051 33 K CA 0.121 56.367 56.287 -0.069 0.000 0.949 33 K CB -0.286 32.238 32.500 0.041 0.000 0.726 33 K HN 0.418 nan 8.250 nan 0.000 0.443 37 K N -0.161 120.108 120.400 -0.218 0.000 2.365 37 K HA 0.215 4.534 4.320 -0.001 0.000 0.195 37 K C -0.298 175.960 176.600 -0.570 0.000 1.079 37 K CA 0.486 56.496 56.287 -0.462 0.000 0.979 37 K CB 0.742 32.812 32.500 -0.717 0.000 0.929 37 K HN -0.082 nan 8.250 nan 0.000 0.523 38 Y N 0.738 121.009 120.300 -0.049 0.000 2.605 38 Y HA 0.281 4.830 4.550 -0.001 0.000 0.343 38 Y C -0.679 175.195 175.900 -0.043 0.000 1.036 38 Y CA -1.308 56.766 58.100 -0.043 0.000 1.065 38 Y CB 1.525 39.956 38.460 -0.049 0.000 1.288 38 Y HN -0.176 nan 8.280 nan 0.000 0.481 39 E N 1.380 121.674 120.200 0.156 0.000 2.290 39 E HA 0.378 4.728 4.350 -0.001 0.000 0.277 39 E C -1.269 175.368 176.600 0.061 0.000 1.035 39 E CA -0.315 56.130 56.400 0.075 0.000 0.873 39 E CB 1.150 30.883 29.700 0.055 0.000 1.029 39 E HN 0.202 nan 8.360 nan 0.000 0.419 40 V N 5.359 125.285 119.914 0.020 0.000 2.540 40 V HA 0.418 4.537 4.120 -0.001 0.000 0.302 40 V C -0.173 175.904 176.094 -0.028 0.000 1.035 40 V CA -0.673 61.618 62.300 -0.016 0.000 0.873 40 V CB 1.455 33.251 31.823 -0.045 0.000 0.992 40 V HN 0.554 nan 8.190 nan 0.000 0.428 41 I N 5.154 125.711 120.570 -0.021 0.000 2.406 41 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 41 I C -0.848 175.251 176.117 -0.030 0.000 0.999 41 I CA -0.724 60.568 61.300 -0.014 0.000 1.124 41 I CB 1.944 39.973 38.000 0.049 0.000 1.289 41 I HN 0.421 nan 8.210 nan 0.000 0.441 42 L N 8.232 129.416 121.223 -0.066 0.000 2.295 42 L HA 0.566 4.906 4.340 -0.001 0.000 0.285 42 L C -0.770 176.063 176.870 -0.061 0.000 1.035 42 L CA -0.253 54.533 54.840 -0.089 0.000 0.806 42 L CB 1.552 43.500 42.059 -0.186 0.000 1.214 42 L HN 0.315 nan 8.230 nan 0.000 0.426 43 V N 4.523 124.422 119.914 -0.026 0.000 2.357 43 V HA 0.478 4.597 4.120 -0.001 0.000 0.284 43 V C 0.203 176.291 176.094 -0.010 0.000 1.018 43 V CA -0.412 61.887 62.300 -0.002 0.000 0.841 43 V CB 1.266 33.107 31.823 0.030 0.000 0.991 43 V HN 0.879 nan 8.190 nan 0.000 0.437 44 T N 3.745 118.293 114.554 -0.010 0.000 2.888 44 T HA 0.626 4.976 4.350 -0.001 0.000 0.284 44 T C 0.137 174.860 174.700 0.038 0.000 1.017 44 T CA -0.170 61.952 62.100 0.036 0.000 1.022 44 T CB 1.497 70.419 68.868 0.090 0.000 1.013 44 T HN 0.712 nan 8.240 nan 0.000 0.465 45 S N 1.672 117.393 115.700 0.034 0.000 2.713 45 S HA 0.783 5.252 4.470 -0.001 0.000 0.296 45 S C 0.849 175.465 174.600 0.027 0.000 1.114 45 S CA -0.163 58.045 58.200 0.014 0.000 0.997 45 S CB 0.933 64.117 63.200 -0.027 0.000 1.249 45 S HN 1.670 nan 8.310 nan 0.000 0.534 46 A N -0.947 121.877 122.820 0.007 0.000 3.294 46 A HA -0.081 4.239 4.320 -0.001 0.000 0.242 46 A C 1.431 179.034 177.584 0.031 0.000 1.282 46 A CA 1.110 53.150 52.037 0.005 0.000 1.197 46 A CB -2.361 16.625 19.000 -0.023 0.000 1.145 46 A HN 1.349 nan 8.150 nan 0.000 0.898 47 A N -0.204 122.644 122.820 0.047 0.000 1.933 47 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 47 A C 1.888 179.518 177.584 0.077 0.000 1.175 47 A CA 1.829 53.908 52.037 0.071 0.000 0.628 47 A CB -0.503 18.536 19.000 0.065 0.000 0.814 47 A HN 1.045 nan 8.150 nan 0.000 0.444 48 I N -0.285 120.318 120.570 0.056 0.000 2.252 48 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 48 I C 2.663 178.831 176.117 0.084 0.000 1.102 48 I CA 1.377 62.715 61.300 0.062 0.000 1.385 48 I CB -0.275 37.747 38.000 0.036 0.000 1.064 48 I HN 0.219 nan 8.210 nan 0.000 0.414 49 S N 0.946 116.685 115.700 0.064 0.000 2.356 49 S HA -0.197 4.272 4.470 -0.001 0.000 0.223 49 S C 2.303 176.975 174.600 0.120 0.000 1.032 49 S CA 1.371 59.617 58.200 0.078 0.000 1.005 49 S CB -0.497 62.723 63.200 0.035 0.000 0.867 49 S HN 0.542 nan 8.310 nan 0.000 0.449 50 A N 1.570 124.464 122.820 0.124 0.000 1.908 50 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 50 A C 2.344 180.037 177.584 0.182 0.000 1.181 50 A CA 1.835 54.007 52.037 0.226 0.000 0.627 50 A CB -1.437 17.732 19.000 0.282 0.000 0.818 50 A HN 0.533 nan 8.150 nan 0.000 0.445 51 G N -2.080 106.802 108.800 0.137 0.000 2.408 51 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 51 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 51 G C 1.570 176.506 174.900 0.060 0.000 1.150 51 G CA 1.037 46.185 45.100 0.080 0.000 0.776 51 G HN 0.726 nan 8.290 nan 0.000 0.542 52 H N 0.432 119.513 119.070 0.018 0.000 2.457 52 H HA -0.048 4.507 4.556 -0.001 0.000 0.294 52 H C 2.429 177.757 175.328 -0.000 0.000 1.064 52 H CA 1.484 57.539 56.048 0.010 0.000 1.330 52 H CB 0.051 29.825 29.762 0.020 0.000 1.395 52 H HN 0.241 nan 8.280 nan 0.000 0.541 53 T N 0.617 115.188 114.554 0.028 0.000 2.849 53 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 53 T C 1.766 176.384 174.700 -0.137 0.000 1.066 53 T CA 1.141 63.221 62.100 -0.034 0.000 1.130 53 T CB 0.144 69.027 68.868 0.026 0.000 0.864 53 T HN 0.325 nan 8.240 nan 0.000 0.481 54 K N -0.535 119.768 120.400 -0.161 0.000 2.365 54 K HA 0.321 4.641 4.320 -0.001 0.000 0.195 54 K C -0.024 176.489 176.600 -0.146 0.000 1.079 54 K CA 0.052 56.233 56.287 -0.177 0.000 0.979 54 K CB 0.580 32.961 32.500 -0.199 0.000 0.929 54 K HN 0.228 nan 8.250 nan 0.000 0.523 55 L N 1.752 122.879 121.223 -0.160 0.000 2.482 55 L HA 0.311 4.650 4.340 -0.001 0.000 0.269 55 L C -1.634 175.091 176.870 -0.241 0.000 0.967 55 L CA -0.499 54.257 54.840 -0.141 0.000 0.851 55 L CB 2.007 44.024 42.059 -0.069 0.000 1.242 55 L HN -0.135 nan 8.230 nan 0.000 0.404 56 D N 5.719 125.982 120.400 -0.228 0.000 2.563 56 D HA 0.371 5.010 4.640 -0.001 0.000 0.222 56 D C -0.382 175.880 176.300 -0.062 0.000 1.145 56 D CA -0.061 53.769 54.000 -0.283 0.000 1.001 56 D CB -0.109 40.580 40.800 -0.185 0.000 1.049 56 D HN 0.513 nan 8.370 nan 0.000 0.515 57 I N -1.610 118.982 120.570 0.036 0.000 3.067 57 I HA 0.585 4.754 4.170 -0.001 0.000 0.312 57 I C -0.291 175.938 176.117 0.187 0.000 1.073 57 I CA -1.405 59.953 61.300 0.098 0.000 1.016 57 I CB 1.629 39.666 38.000 0.061 0.000 1.227 57 I HN -0.159 nan 8.210 nan 0.000 0.456 58 D N 1.601 122.066 120.400 0.109 0.000 2.358 58 D HA 0.160 4.799 4.640 -0.001 0.000 0.258 58 D C 0.769 177.099 176.300 0.050 0.000 1.223 58 D CA 0.060 54.105 54.000 0.076 0.000 0.886 58 D CB 0.896 41.723 40.800 0.045 0.000 1.120 58 D HN 0.479 nan 8.370 nan 0.000 0.482 59 R N 2.684 123.184 120.500 -0.001 0.000 2.316 59 R HA -0.027 4.312 4.340 -0.001 0.000 0.202 59 R C 1.262 177.558 176.300 -0.007 0.000 1.029 59 R CA 0.746 56.831 56.100 -0.025 0.000 1.018 59 R CB 0.270 30.493 30.300 -0.128 0.000 0.888 59 R HN 0.437 nan 8.270 nan 0.000 0.471 60 K N -0.081 120.320 120.400 0.001 0.000 2.262 60 K HA -0.001 4.318 4.320 -0.001 0.000 0.200 60 K C 0.791 177.401 176.600 0.017 0.000 1.049 60 K CA 0.089 56.382 56.287 0.009 0.000 0.979 60 K CB 0.098 32.603 32.500 0.007 0.000 0.773 60 K HN 0.036 nan 8.250 nan 0.000 0.474 61 N N 1.793 120.504 118.700 0.019 0.000 2.497 61 N HA -0.061 4.678 4.740 -0.001 0.000 0.268 61 N C 0.854 176.378 175.510 0.023 0.000 1.171 61 N CA -0.033 53.029 53.050 0.020 0.000 0.948 61 N CB 1.095 39.594 38.487 0.020 0.000 1.069 61 N HN -0.039 nan 8.380 nan 0.000 0.460 62 L N 6.018 127.255 121.223 0.023 0.000 2.017 62 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 62 L C 1.939 178.823 176.870 0.024 0.000 1.073 62 L CA 1.664 56.519 54.840 0.025 0.000 0.745 62 L CB -0.341 41.734 42.059 0.025 0.000 0.894 62 L HN 0.716 nan 8.230 nan 0.000 0.432 63 I N -0.303 120.279 120.570 0.021 0.000 2.394 63 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 63 I C 1.974 178.105 176.117 0.023 0.000 1.136 63 I CA 0.766 62.078 61.300 0.019 0.000 1.425 63 I CB -0.554 37.455 38.000 0.015 0.000 1.079 63 I HN 0.346 nan 8.210 nan 0.000 0.425 64 N N 1.424 120.140 118.700 0.027 0.000 2.104 64 N HA -0.188 4.552 4.740 -0.001 0.000 0.190 64 N C 1.739 177.273 175.510 0.040 0.000 1.024 64 N CA 1.360 54.431 53.050 0.035 0.000 0.853 64 N CB -0.253 38.258 38.487 0.040 0.000 1.008 64 N HN 0.336 nan 8.380 nan 0.000 0.424 65 K N 0.750 121.172 120.400 0.035 0.000 2.057 65 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 65 K C 2.093 178.713 176.600 0.034 0.000 1.049 65 K CA 1.076 57.384 56.287 0.035 0.000 0.931 65 K CB -0.083 32.434 32.500 0.029 0.000 0.714 65 K HN 0.321 nan 8.250 nan 0.000 0.440 66 Q N 0.220 120.037 119.800 0.028 0.000 2.096 66 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 66 Q C 2.171 178.187 176.000 0.027 0.000 0.982 66 Q CA 1.453 57.271 55.803 0.025 0.000 0.850 66 Q CB -0.116 28.634 28.738 0.019 0.000 0.901 66 Q HN 0.117 nan 8.270 nan 0.000 0.422 67 V N 1.065 120.996 119.914 0.028 0.000 2.358 67 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 67 V C 2.171 178.286 176.094 0.035 0.000 1.047 67 V CA 1.462 63.779 62.300 0.028 0.000 1.035 67 V CB -0.433 31.405 31.823 0.025 0.000 0.658 67 V HN 0.329 nan 8.190 nan 0.000 0.452 68 L N 0.000 121.251 121.223 0.046 0.000 2.093 68 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 68 L C 2.692 179.598 176.870 0.061 0.000 1.085 68 L CA 1.452 56.328 54.840 0.060 0.000 0.755 68 L CB -0.726 41.385 42.059 0.086 0.000 0.904 68 L HN 0.355 nan 8.230 nan 0.000 0.435 69 A N -0.012 122.840 122.820 0.053 0.000 1.933 69 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 69 A C 2.527 180.142 177.584 0.052 0.000 1.175 69 A CA 1.624 53.692 52.037 0.052 0.000 0.628 69 A CB -0.637 18.386 19.000 0.039 0.000 0.814 69 A HN 0.393 nan 8.150 nan 0.000 0.444 70 A N -0.268 122.578 122.820 0.042 0.000 1.933 70 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 70 A C 2.082 179.694 177.584 0.048 0.000 1.175 70 A CA 1.587 53.647 52.037 0.039 0.000 0.628 70 A CB -0.517 18.500 19.000 0.028 0.000 0.814 70 A HN 0.487 nan 8.150 nan 0.000 0.444 71 I N -0.720 119.878 120.570 0.048 0.000 2.333 71 I HA -0.069 4.100 4.170 -0.001 0.000 0.246 71 I C 2.647 178.819 176.117 0.091 0.000 1.106 71 I CA 1.096 62.425 61.300 0.049 0.000 1.411 71 I CB -0.399 37.614 38.000 0.021 0.000 1.082 71 I HN 0.351 nan 8.210 nan 0.000 0.420 72 G N -0.252 108.611 108.800 0.105 0.000 2.403 72 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.216 72 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.216 72 G C 1.523 176.533 174.900 0.183 0.000 1.154 72 G CA 0.625 45.827 45.100 0.170 0.000 0.784 72 G HN 0.272 nan 8.290 nan 0.000 0.538 73 Q N 1.478 121.350 119.800 0.121 0.000 2.014 73 Q HA -0.096 4.243 4.340 -0.001 0.000 0.207 73 Q C 0.157 176.222 176.000 0.109 0.000 0.993 73 Q CA 2.480 58.343 55.803 0.100 0.000 0.850 73 Q CB -1.041 27.738 28.738 0.069 0.000 0.916 73 Q HN 0.418 nan 8.270 nan 0.000 0.417 74 P HA -0.123 nan 4.420 nan 0.000 0.219 74 P C 1.129 178.519 177.300 0.151 0.000 1.150 74 P CA 1.023 64.189 63.100 0.111 0.000 0.814 74 P CB -0.308 31.451 31.700 0.098 0.000 0.787 75 F N 1.280 121.260 119.950 0.049 0.000 2.146 75 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 75 F C 2.078 177.913 175.800 0.059 0.000 1.096 75 F CA 0.837 58.869 58.000 0.053 0.000 1.275 75 F CB -1.105 37.924 39.000 0.047 0.000 1.008 75 F HN -0.260 nan 8.300 nan 0.000 0.480 76 L N 0.523 121.694 121.223 -0.087 0.000 2.042 76 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 76 L C 2.143 178.971 176.870 -0.070 0.000 1.076 76 L CA 1.713 56.441 54.840 -0.186 0.000 0.749 76 L CB -0.958 41.103 42.059 0.004 0.000 0.893 76 L HN 0.164 nan 8.230 nan 0.000 0.432 77 I N -0.294 120.312 120.570 0.060 0.000 2.252 77 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 77 I C 2.743 178.901 176.117 0.069 0.000 1.102 77 I CA 1.647 63.030 61.300 0.138 0.000 1.385 77 I CB -1.670 36.382 38.000 0.085 0.000 1.064 77 I HN 0.552 nan 8.210 nan 0.000 0.414 78 S N 0.651 116.340 115.700 -0.018 0.000 2.399 78 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 78 S C 2.084 176.633 174.600 -0.085 0.000 1.022 78 S CA 1.169 59.352 58.200 -0.029 0.000 0.983 78 S CB -0.879 62.325 63.200 0.005 0.000 0.803 78 S HN 0.223 nan 8.310 nan 0.000 0.480 79 V N 0.633 120.403 119.914 -0.241 0.000 2.307 79 V HA -0.108 4.012 4.120 -0.001 0.000 0.245 79 V C 2.238 178.265 176.094 -0.112 0.000 1.045 79 V CA 1.837 64.002 62.300 -0.224 0.000 1.024 79 V CB -1.032 30.547 31.823 -0.407 0.000 0.651 79 V HN 0.530 nan 8.190 nan 0.000 0.449 80 Y N 0.832 121.090 120.300 -0.070 0.000 2.114 80 Y HA -0.263 4.286 4.550 -0.002 0.000 0.282 80 Y C 2.726 178.631 175.900 0.008 0.000 1.165 80 Y CA 1.949 60.037 58.100 -0.020 0.000 1.148 80 Y CB -0.341 38.102 38.460 -0.028 0.000 0.972 80 Y HN 0.306 nan 8.280 nan 0.000 0.504 81 N N 0.291 119.089 118.700 0.162 0.000 2.069 81 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 81 N C 1.585 177.142 175.510 0.078 0.000 1.031 81 N CA 1.663 54.774 53.050 0.101 0.000 0.852 81 N CB -0.458 38.069 38.487 0.066 0.000 1.018 81 N HN 0.516 nan 8.380 nan 0.000 0.423 82 E N 0.630 120.861 120.200 0.051 0.000 2.118 82 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 82 E C 2.064 178.693 176.600 0.049 0.000 0.992 82 E CA 0.708 57.129 56.400 0.035 0.000 0.804 82 E CB -0.154 29.555 29.700 0.016 0.000 0.741 82 E HN 0.356 nan 8.360 nan 0.000 0.458 83 L N 0.427 121.699 121.223 0.082 0.000 2.109 83 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 83 L C 2.450 179.429 176.870 0.181 0.000 1.086 83 L CA 0.642 55.553 54.840 0.118 0.000 0.760 83 L CB -0.274 41.872 42.059 0.144 0.000 0.910 83 L HN 0.126 nan 8.230 nan 0.000 0.437 84 L N -0.217 121.128 121.223 0.202 0.000 2.201 84 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 84 L C 2.822 179.804 176.870 0.187 0.000 1.105 84 L CA 0.781 55.772 54.840 0.252 0.000 0.775 84 L CB -0.628 41.537 42.059 0.177 0.000 0.913 84 L HN 0.228 nan 8.230 nan 0.000 0.440 85 A N 0.068 122.942 122.820 0.090 0.000 2.024 85 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 85 A C 2.374 179.935 177.584 -0.039 0.000 1.164 85 A CA 1.820 53.877 52.037 0.033 0.000 0.643 85 A CB -0.466 18.542 19.000 0.014 0.000 0.806 85 A HN 0.354 nan 8.150 nan 0.000 0.451 86 K N -1.268 119.052 120.400 -0.134 0.000 2.160 86 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 86 K C 0.381 176.640 176.600 -0.568 0.000 1.047 86 K CA 1.609 57.647 56.287 -0.415 0.000 0.930 86 K CB -0.225 31.882 32.500 -0.655 0.000 0.720 86 K HN 0.524 nan 8.250 nan 0.000 0.450 87 F N 0.995 120.962 119.950 0.030 0.000 2.647 87 F HA 0.252 4.778 4.527 -0.001 0.000 0.300 87 F C -0.043 175.769 175.800 0.020 0.000 1.106 87 F CA -0.584 57.432 58.000 0.026 0.000 1.313 87 F CB 0.179 39.197 39.000 0.031 0.000 1.007 87 F HN -0.011 nan 8.300 nan 0.000 0.536 88 N N 1.364 120.130 118.700 0.110 0.000 2.725 88 N HA -0.187 4.553 4.740 -0.001 0.000 0.251 88 N C -0.570 174.997 175.510 0.095 0.000 1.031 88 N CA 0.728 53.825 53.050 0.078 0.000 0.720 88 N CB -0.754 37.766 38.487 0.056 0.000 0.930 88 N HN 0.303 nan 8.380 nan 0.000 0.543 89 K N 0.459 120.932 120.400 0.122 0.000 2.281 89 K HA 0.636 4.955 4.320 -0.001 0.000 0.242 89 K C 0.551 177.194 176.600 0.073 0.000 0.971 89 K CA -0.583 55.762 56.287 0.096 0.000 0.834 89 K CB 1.865 34.434 32.500 0.114 0.000 1.181 89 K HN 0.055 nan 8.250 nan 0.000 0.435 90 L N 0.130 121.380 121.223 0.045 0.000 2.354 90 L HA 0.598 4.938 4.340 -0.001 0.000 0.269 90 L C 0.546 177.426 176.870 0.016 0.000 1.005 90 L CA -1.082 53.778 54.840 0.033 0.000 0.819 90 L CB 2.178 44.249 42.059 0.020 0.000 1.311 90 L HN 0.669 nan 8.230 nan 0.000 0.423 91 G N -0.028 108.780 108.800 0.013 0.000 2.400 91 G HA2 0.654 4.613 3.960 -0.001 0.000 0.333 91 G HA3 0.654 4.613 3.960 -0.001 0.000 0.333 91 G C -0.765 174.121 174.900 -0.022 0.000 1.143 91 G CA -0.564 44.523 45.100 -0.021 0.000 0.914 91 G HN 0.736 nan 8.290 nan 0.000 0.480 92 G N -0.141 108.633 108.800 -0.043 0.000 2.513 92 G HA2 0.508 4.467 3.960 -0.001 0.000 0.317 92 G HA3 0.508 4.467 3.960 -0.001 0.000 0.317 92 G C -0.538 174.333 174.900 -0.047 0.000 1.277 92 G CA -0.558 44.520 45.100 -0.038 0.000 0.955 92 G HN 0.663 nan 8.290 nan 0.000 0.484 93 Q N 1.510 121.291 119.800 -0.031 0.000 2.296 93 Q HA 0.333 4.672 4.340 -0.001 0.000 0.262 93 Q C -0.622 175.358 176.000 -0.033 0.000 0.981 93 Q CA -0.230 55.556 55.803 -0.027 0.000 0.905 93 Q CB 0.629 29.364 28.738 -0.006 0.000 1.186 93 Q HN 0.289 nan 8.270 nan 0.000 0.399 94 I N 5.881 126.431 120.570 -0.033 0.000 2.436 94 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 94 I C -0.533 175.579 176.117 -0.009 0.000 1.010 94 I CA -0.639 60.643 61.300 -0.030 0.000 1.098 94 I CB 1.374 39.350 38.000 -0.040 0.000 1.266 94 I HN 0.661 nan 8.210 nan 0.000 0.434 95 L N 6.820 128.035 121.223 -0.013 0.000 2.296 95 L HA 0.631 4.970 4.340 -0.001 0.000 0.286 95 L C -0.411 176.444 176.870 -0.024 0.000 1.023 95 L CA -0.471 54.365 54.840 -0.007 0.000 0.812 95 L CB 1.742 43.797 42.059 -0.008 0.000 1.223 95 L HN 0.376 nan 8.230 nan 0.000 0.421 96 L N 2.053 123.266 121.223 -0.017 0.000 2.327 96 L HA 0.746 5.086 4.340 -0.001 0.000 0.258 96 L C -0.042 176.798 176.870 -0.051 0.000 1.024 96 L CA -0.588 54.210 54.840 -0.070 0.000 0.825 96 L CB 2.682 44.693 42.059 -0.081 0.000 1.386 96 L HN 0.628 nan 8.230 nan 0.000 0.417 97 T N -3.352 111.141 114.554 -0.102 0.000 2.901 97 T HA 0.398 4.747 4.350 -0.001 0.000 0.293 97 T C 0.872 175.553 174.700 -0.033 0.000 1.084 97 T CA -0.085 61.982 62.100 -0.055 0.000 1.008 97 T CB 1.664 70.495 68.868 -0.062 0.000 1.170 97 T HN 0.664 nan 8.240 nan 0.000 0.509 98 G N 0.481 109.259 108.800 -0.036 0.000 2.442 98 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 98 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 98 G C 1.327 176.185 174.900 -0.070 0.000 1.141 98 G CA 0.844 45.881 45.100 -0.104 0.000 0.763 98 G HN 0.789 nan 8.290 nan 0.000 0.554 99 K N 0.168 120.524 120.400 -0.073 0.000 2.097 99 K HA -0.047 4.272 4.320 -0.001 0.000 0.205 99 K C 2.169 178.718 176.600 -0.086 0.000 1.050 99 K CA 1.216 57.466 56.287 -0.062 0.000 0.938 99 K CB -0.028 32.441 32.500 -0.051 0.000 0.718 99 K HN 0.132 nan 8.250 nan 0.000 0.442 100 D N 0.190 120.501 120.400 -0.148 0.000 2.158 100 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 100 D C 1.539 177.658 176.300 -0.301 0.000 0.995 100 D CA 1.255 55.110 54.000 -0.241 0.000 0.846 100 D CB -0.210 40.378 40.800 -0.354 0.000 0.941 100 D HN 0.200 nan 8.370 nan 0.000 0.456 101 F N 0.462 120.304 119.950 -0.179 0.000 2.451 101 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 101 F C 2.051 177.636 175.800 -0.358 0.000 1.101 101 F CA 0.506 58.314 58.000 -0.319 0.000 1.436 101 F CB 0.064 38.957 39.000 -0.178 0.000 1.074 101 F HN -0.136 nan 8.300 nan 0.000 0.553 102 D N -0.518 119.862 120.400 -0.033 0.000 2.289 102 D HA -0.076 4.563 4.640 -0.001 0.000 0.207 102 D C 0.933 177.200 176.300 -0.054 0.000 0.966 102 D CA 0.328 54.317 54.000 -0.019 0.000 0.868 102 D CB 0.140 40.952 40.800 0.020 0.000 0.943 102 D HN -0.008 nan 8.370 nan 0.000 0.514 103 S N -0.238 115.411 115.700 -0.085 0.000 2.465 103 S HA 0.196 4.665 4.470 -0.001 0.000 0.279 103 S C 1.137 175.680 174.600 -0.095 0.000 1.201 103 S CA -0.649 57.508 58.200 -0.072 0.000 1.053 103 S CB 0.710 63.872 63.200 -0.063 0.000 0.953 103 S HN 0.126 nan 8.310 nan 0.000 0.488 104 R N 3.510 123.971 120.500 -0.065 0.000 2.096 104 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 104 R C 2.181 178.430 176.300 -0.085 0.000 1.127 104 R CA 1.582 57.645 56.100 -0.062 0.000 0.968 104 R CB -0.221 30.064 30.300 -0.026 0.000 0.861 104 R HN 0.696 nan 8.270 nan 0.000 0.440 105 K N 0.902 121.250 120.400 -0.086 0.000 2.025 105 K HA -0.083 4.237 4.320 -0.001 0.000 0.207 105 K C 2.119 178.642 176.600 -0.130 0.000 1.049 105 K CA 1.335 57.540 56.287 -0.138 0.000 0.933 105 K CB -0.090 32.378 32.500 -0.053 0.000 0.714 105 K HN 0.127 nan 8.250 nan 0.000 0.438 106 A N 0.624 123.420 122.820 -0.040 0.000 1.873 106 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 106 A C 2.194 179.760 177.584 -0.030 0.000 1.186 106 A CA 2.127 54.163 52.037 -0.002 0.000 0.616 106 A CB -1.074 17.890 19.000 -0.060 0.000 0.823 106 A HN 0.465 nan 8.150 nan 0.000 0.442 107 T N -0.177 114.329 114.554 -0.081 0.000 2.746 107 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 107 T C 2.010 176.770 174.700 0.100 0.000 1.039 107 T CA 1.831 63.926 62.100 -0.008 0.000 1.142 107 T CB -0.190 68.628 68.868 -0.083 0.000 0.866 107 T HN 0.553 nan 8.240 nan 0.000 0.444 108 K N 0.738 121.129 120.400 -0.015 0.000 2.009 108 K HA -0.175 4.145 4.320 -0.001 0.000 0.210 108 K C 2.213 178.783 176.600 -0.051 0.000 1.049 108 K CA 1.495 57.751 56.287 -0.052 0.000 0.929 108 K CB -0.403 31.995 32.500 -0.171 0.000 0.714 108 K HN 0.389 nan 8.250 nan 0.000 0.440 109 H N -0.249 118.825 119.070 0.006 0.000 2.352 109 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 109 H C 1.938 177.244 175.328 -0.038 0.000 1.097 109 H CA 1.608 57.645 56.048 -0.018 0.000 1.311 109 H CB -0.544 29.201 29.762 -0.029 0.000 1.377 109 H HN 0.410 nan 8.280 nan 0.000 0.504 110 A N 1.035 123.909 122.820 0.089 0.000 1.877 110 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 110 A C 2.447 179.919 177.584 -0.186 0.000 1.186 110 A CA 1.757 53.776 52.037 -0.031 0.000 0.620 110 A CB -0.389 18.634 19.000 0.039 0.000 0.822 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 K N -0.484 119.885 120.400 -0.051 0.000 2.057 111 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 111 K C 1.787 178.339 176.600 -0.080 0.000 1.049 111 K CA 1.450 57.678 56.287 -0.098 0.000 0.931 111 K CB -0.199 32.426 32.500 0.209 0.000 0.714 111 K HN 0.410 nan 8.250 nan 0.000 0.440 112 N N 0.894 119.583 118.700 -0.017 0.000 2.061 112 N HA -0.204 4.535 4.740 -0.001 0.000 0.193 112 N C 1.651 177.137 175.510 -0.039 0.000 1.030 112 N CA 1.685 54.731 53.050 -0.008 0.000 0.856 112 N CB -0.531 37.977 38.487 0.035 0.000 1.023 112 N HN 0.306 nan 8.380 nan 0.000 0.424 113 A N 0.918 123.703 122.820 -0.059 0.000 1.873 113 A HA -0.041 4.278 4.320 -0.001 0.000 0.215 113 A C 2.406 179.921 177.584 -0.114 0.000 1.186 113 A CA 0.953 52.944 52.037 -0.077 0.000 0.616 113 A CB -0.699 18.253 19.000 -0.079 0.000 0.823 113 A HN 0.226 nan 8.150 nan 0.000 0.442 114 I N -0.022 120.430 120.570 -0.196 0.000 2.179 114 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 114 I C 0.757 176.791 176.117 -0.138 0.000 1.088 114 I CA 0.632 61.795 61.300 -0.228 0.000 1.357 114 I CB -0.534 37.188 38.000 -0.463 0.000 1.051 114 I HN 0.260 nan 8.210 nan 0.000 0.409 119 N N 2.125 120.816 118.700 -0.015 0.000 2.094 119 N HA -0.125 4.615 4.740 -0.001 0.000 0.191 119 N C 1.666 177.170 175.510 -0.009 0.000 1.023 119 N CA 1.919 54.963 53.050 -0.010 0.000 0.857 119 N CB -0.076 38.406 38.487 -0.009 0.000 1.013 119 N HN 0.356 nan 8.380 nan 0.000 0.426 120 L N -1.619 119.597 121.223 -0.012 0.000 2.492 120 L HA 0.220 4.559 4.340 -0.001 0.000 0.223 120 L C 1.326 178.192 176.870 -0.007 0.000 1.132 120 L CA 0.521 55.356 54.840 -0.009 0.000 0.850 120 L CB -0.205 41.847 42.059 -0.010 0.000 0.966 120 L HN 0.475 nan 8.230 nan 0.000 0.454 121 G N 0.600 109.394 108.800 -0.010 0.000 2.141 121 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.231 121 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.231 121 G C 0.078 174.972 174.900 -0.009 0.000 0.984 121 G CA -0.373 44.723 45.100 -0.008 0.000 0.660 121 G HN 0.223 nan 8.290 nan 0.000 0.525 122 I N 0.647 121.208 120.570 -0.016 0.000 2.428 122 I HA 0.455 4.625 4.170 -0.001 0.000 0.289 122 I C 0.633 176.729 176.117 -0.034 0.000 1.019 122 I CA -0.974 60.314 61.300 -0.020 0.000 1.351 122 I CB 1.394 39.380 38.000 -0.023 0.000 1.412 122 I HN 0.106 nan 8.210 nan 0.000 0.513 123 L N 9.880 131.079 121.223 -0.039 0.000 2.325 123 L HA 0.428 4.767 4.340 -0.001 0.000 0.284 123 L C -2.375 174.448 176.870 -0.079 0.000 1.089 123 L CA -1.524 53.278 54.840 -0.063 0.000 0.836 123 L CB 0.052 42.067 42.059 -0.074 0.000 1.184 123 L HN 0.295 nan 8.230 nan 0.000 0.444 124 P HA 0.237 nan 4.420 nan 0.000 0.271 124 P C -0.940 176.297 177.300 -0.105 0.000 1.226 124 P CA 0.349 63.395 63.100 -0.091 0.000 0.765 124 P CB 0.456 32.098 31.700 -0.097 0.000 0.835 125 I N 4.710 125.210 120.570 -0.115 0.000 2.420 125 I HA 0.361 4.531 4.170 -0.001 0.000 0.282 125 I C 0.126 176.194 176.117 -0.082 0.000 1.019 125 I CA -0.546 60.660 61.300 -0.156 0.000 1.130 125 I CB 1.011 38.857 38.000 -0.257 0.000 1.262 125 I HN 0.130 nan 8.210 nan 0.000 0.454 126 I N 6.050 126.596 120.570 -0.040 0.000 2.437 126 I HA 0.408 4.577 4.170 -0.001 0.000 0.298 126 I C -0.043 176.086 176.117 0.020 0.000 0.984 126 I CA -0.313 60.999 61.300 0.020 0.000 1.214 126 I CB 1.544 39.605 38.000 0.102 0.000 1.365 126 I HN 0.559 nan 8.210 nan 0.000 0.469 127 N N 3.469 122.187 118.700 0.030 0.000 2.647 127 N HA 0.193 4.932 4.740 -0.001 0.000 0.266 127 N C -1.204 174.325 175.510 0.033 0.000 1.373 127 N CA -0.692 52.377 53.050 0.031 0.000 0.807 127 N CB 2.007 40.511 38.487 0.028 0.000 1.513 127 N HN 0.573 nan 8.380 nan 0.000 0.505 128 E N 0.508 120.722 120.200 0.024 0.000 2.392 128 E HA -0.008 4.342 4.350 -0.001 0.000 0.264 128 E C -0.427 176.178 176.600 0.008 0.000 1.024 128 E CA -0.268 56.141 56.400 0.015 0.000 0.903 128 E CB 0.394 30.096 29.700 0.003 0.000 0.963 128 E HN 0.318 nan 8.360 nan 0.000 0.432 129 N N 4.130 122.829 118.700 -0.002 0.000 2.421 129 N HA -0.033 4.706 4.740 -0.001 0.000 0.260 129 N C -0.647 174.861 175.510 -0.003 0.000 1.173 129 N CA 0.016 53.062 53.050 -0.005 0.000 0.960 129 N CB 0.461 38.937 38.487 -0.018 0.000 1.273 129 N HN 0.432 nan 8.380 nan 0.000 0.497 130 D N 2.083 122.486 120.400 0.005 0.000 2.349 130 D HA 0.014 4.653 4.640 -0.001 0.000 0.224 130 D C 1.339 177.643 176.300 0.007 0.000 1.029 130 D CA 0.173 54.178 54.000 0.008 0.000 0.879 130 D CB 0.339 41.148 40.800 0.015 0.000 0.906 130 D HN 0.611 nan 8.370 nan 0.000 0.528 131 A N 0.604 123.427 122.820 0.004 0.000 1.874 131 A HA -0.092 4.227 4.320 -0.001 0.000 0.214 131 A C 2.256 179.839 177.584 -0.001 0.000 1.189 131 A CA 1.806 53.845 52.037 0.003 0.000 0.615 131 A CB -0.389 18.612 19.000 0.001 0.000 0.830 131 A HN 0.303 nan 8.150 nan 0.000 0.443 132 T N -4.353 110.197 114.554 -0.007 0.000 3.001 132 T HA 0.629 4.978 4.350 -0.001 0.000 0.251 132 T C 0.312 175.005 174.700 -0.012 0.000 1.040 132 T CA 0.590 62.683 62.100 -0.011 0.000 0.985 132 T CB 0.190 69.047 68.868 -0.018 0.000 1.011 132 T HN 0.967 nan 8.240 nan 0.000 0.509 133 A N 1.135 123.949 122.820 -0.010 0.000 2.549 133 A HA 0.692 5.011 4.320 -0.001 0.000 0.297 133 A C -0.171 177.411 177.584 -0.004 0.000 1.061 133 A CA -0.942 51.088 52.037 -0.011 0.000 0.690 133 A CB 1.003 19.990 19.000 -0.022 0.000 1.287 133 A HN 0.435 nan 8.150 nan 0.000 0.402 134 I N -1.062 119.509 120.570 0.001 0.000 4.338 134 I HA 0.370 4.539 4.170 -0.001 0.000 0.329 134 I C 1.107 177.233 176.117 0.016 0.000 1.378 134 I CA 0.428 61.734 61.300 0.011 0.000 1.170 134 I CB 0.097 38.108 38.000 0.018 0.000 1.206 134 I HN 0.752 nan 8.210 nan 0.000 0.432 135 E N 1.946 122.149 120.200 0.006 0.000 2.049 135 E HA -0.247 4.102 4.350 -0.001 0.000 0.198 135 E C 1.621 178.227 176.600 0.010 0.000 1.007 135 E CA 2.014 58.420 56.400 0.011 0.000 0.809 135 E CB 0.121 29.812 29.700 -0.016 0.000 0.749 135 E HN 0.506 nan 8.360 nan 0.000 0.450 136 E N 0.185 120.375 120.200 -0.017 0.000 2.208 136 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 136 E C 2.218 178.803 176.600 -0.025 0.000 0.988 136 E CA 0.535 56.911 56.400 -0.040 0.000 0.828 136 E CB -0.074 29.597 29.700 -0.049 0.000 0.763 136 E HN 0.482 nan 8.360 nan 0.000 0.478 137 I N 0.512 121.082 120.570 0.000 0.000 2.226 137 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 137 I C 2.302 178.444 176.117 0.041 0.000 1.100 137 I CA 0.821 62.129 61.300 0.013 0.000 1.374 137 I CB -0.141 37.871 38.000 0.021 0.000 1.057 137 I HN -0.052 nan 8.210 nan 0.000 0.413 138 V N -0.338 119.618 119.914 0.069 0.000 2.346 138 V HA -0.111 4.008 4.120 -0.001 0.000 0.244 138 V C 0.360 176.586 176.094 0.220 0.000 1.037 138 V CA 1.214 63.593 62.300 0.132 0.000 1.029 138 V CB -0.230 31.672 31.823 0.132 0.000 0.663 138 V HN 0.316 nan 8.190 nan 0.000 0.454 139 F N -0.895 119.012 119.950 -0.070 0.000 2.839 139 F HA 0.631 5.157 4.527 -0.002 0.000 0.344 139 F C 0.261 175.974 175.800 -0.144 0.000 1.242 139 F CA 0.121 58.018 58.000 -0.172 0.000 1.091 139 F CB 1.343 40.108 39.000 -0.391 0.000 1.374 139 F HN 0.078 nan 8.300 nan 0.000 0.553 140 G N 3.897 112.361 108.800 -0.559 0.000 2.705 140 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.193 140 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.193 140 G C 0.230 174.951 174.900 -0.298 0.000 1.015 140 G CA 0.176 44.968 45.100 -0.513 0.000 0.743 140 G HN 1.076 nan 8.290 nan 0.000 0.476 141 D N 0.417 120.694 120.400 -0.205 0.000 2.772 141 D HA -0.166 4.473 4.640 -0.001 0.000 0.233 141 D C 0.914 177.143 176.300 -0.120 0.000 1.143 141 D CA 1.858 55.767 54.000 -0.152 0.000 0.700 141 D CB -1.271 39.416 40.800 -0.188 0.000 1.076 141 D HN 0.783 nan 8.370 nan 0.000 0.430 142 N N -1.143 117.493 118.700 -0.105 0.000 2.948 142 N HA -0.163 4.577 4.740 -0.001 0.000 0.239 142 N C 0.363 175.823 175.510 -0.085 0.000 0.954 142 N CA 1.148 54.153 53.050 -0.074 0.000 0.941 142 N CB -1.285 37.179 38.487 -0.038 0.000 1.101 142 N HN 0.471 nan 8.380 nan 0.000 0.579 143 D N -0.038 120.288 120.400 -0.123 0.000 2.087 143 D HA -0.096 4.544 4.640 -0.001 0.000 0.192 143 D C 1.788 178.020 176.300 -0.114 0.000 0.993 143 D CA 1.807 55.731 54.000 -0.126 0.000 0.828 143 D CB -0.336 40.364 40.800 -0.167 0.000 0.968 143 D HN 0.358 nan 8.370 nan 0.000 0.448 144 S N -0.215 115.408 115.700 -0.128 0.000 2.368 144 S HA -0.122 4.347 4.470 -0.001 0.000 0.224 144 S C 1.951 176.484 174.600 -0.111 0.000 1.029 144 S CA 0.480 58.607 58.200 -0.122 0.000 0.988 144 S CB -0.372 62.736 63.200 -0.153 0.000 0.838 144 S HN 0.124 nan 8.310 nan 0.000 0.462 145 L N 2.131 123.287 121.223 -0.110 0.000 2.079 145 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 145 L C 2.578 179.436 176.870 -0.020 0.000 1.081 145 L CA 2.458 57.270 54.840 -0.047 0.000 0.752 145 L CB -0.927 41.149 42.059 0.027 0.000 0.896 145 L HN 0.565 nan 8.230 nan 0.000 0.433 146 S N -1.099 114.586 115.700 -0.025 0.000 2.406 146 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 146 S C 2.123 176.693 174.600 -0.050 0.000 1.020 146 S CA 0.674 58.867 58.200 -0.011 0.000 0.965 146 S CB -0.803 62.390 63.200 -0.012 0.000 0.798 146 S HN 0.463 nan 8.310 nan 0.000 0.488 147 A N 0.762 123.531 122.820 -0.085 0.000 1.902 147 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 147 A C 2.016 179.464 177.584 -0.227 0.000 1.181 147 A CA 1.365 53.336 52.037 -0.109 0.000 0.623 147 A CB -1.203 17.717 19.000 -0.133 0.000 0.818 147 A HN 0.632 nan 8.150 nan 0.000 0.443 148 Y N -0.202 119.745 120.300 -0.589 0.000 2.200 148 Y HA -0.104 4.446 4.550 -0.001 0.000 0.290 148 Y C 2.934 178.305 175.900 -0.882 0.000 1.137 148 Y CA 0.975 58.563 58.100 -0.855 0.000 1.163 148 Y CB -0.271 37.377 38.460 -1.352 0.000 0.988 148 Y HN 0.353 nan 8.280 nan 0.000 0.518 149 A N -0.298 122.209 122.820 -0.522 0.000 1.883 149 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 149 A C 2.238 179.748 177.584 -0.124 0.000 1.186 149 A CA 2.406 54.312 52.037 -0.218 0.000 0.624 149 A CB -1.282 17.849 19.000 0.217 0.000 0.822 149 A HN 0.418 nan 8.150 nan 0.000 0.444 150 T N -1.286 113.231 114.554 -0.062 0.000 2.684 150 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 150 T C 1.929 176.594 174.700 -0.058 0.000 1.036 150 T CA 1.961 64.055 62.100 -0.010 0.000 1.148 150 T CB -0.447 68.420 68.868 -0.001 0.000 0.863 150 T HN 0.805 nan 8.240 nan 0.000 0.436 151 H N 0.454 119.370 119.070 -0.257 0.000 2.307 151 H HA 0.078 4.633 4.556 -0.001 0.000 0.303 151 H C 1.721 176.788 175.328 -0.435 0.000 1.073 151 H CA 1.388 57.181 56.048 -0.424 0.000 1.338 151 H CB -0.693 28.629 29.762 -0.734 0.000 1.389 151 H HN 0.414 nan 8.280 nan 0.000 0.503 152 F N -0.869 118.756 119.950 -0.541 0.000 2.502 152 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 152 F C 1.080 176.705 175.800 -0.292 0.000 1.111 152 F CA 0.464 58.147 58.000 -0.528 0.000 1.445 152 F CB 0.037 38.831 39.000 -0.344 0.000 1.081 152 F HN 0.128 nan 8.300 nan 0.000 0.558 153 F N -0.365 119.656 119.950 0.119 0.000 2.639 153 F HA 0.172 4.698 4.527 -0.001 0.000 0.300 153 F C -0.169 175.642 175.800 0.017 0.000 1.109 153 F CA -0.640 57.413 58.000 0.087 0.000 1.335 153 F CB -0.152 38.919 39.000 0.118 0.000 1.014 153 F HN -0.163 nan 8.300 nan 0.000 0.537 154 D N 1.299 121.742 120.400 0.072 0.000 2.699 154 D HA -0.169 4.470 4.640 -0.001 0.000 0.239 154 D C 0.162 176.493 176.300 0.052 0.000 1.136 154 D CA 0.691 54.706 54.000 0.026 0.000 0.668 154 D CB -1.024 39.801 40.800 0.041 0.000 1.060 154 D HN 0.342 nan 8.370 nan 0.000 0.429 155 A N -0.062 122.787 122.820 0.050 0.000 2.282 155 A HA 0.513 4.832 4.320 -0.001 0.000 0.319 155 A C 1.049 178.647 177.584 0.024 0.000 1.121 155 A CA -0.527 51.536 52.037 0.043 0.000 0.836 155 A CB 0.980 20.012 19.000 0.052 0.000 1.146 155 A HN 0.024 nan 8.150 nan 0.000 0.494 156 D N -0.517 119.893 120.400 0.018 0.000 2.301 156 D HA 0.132 4.772 4.640 -0.001 0.000 0.206 156 D C -0.289 176.026 176.300 0.024 0.000 0.979 156 D CA 0.870 54.882 54.000 0.019 0.000 0.874 156 D CB 0.450 41.262 40.800 0.020 0.000 0.968 156 D HN 0.292 nan 8.370 nan 0.000 0.510 157 L N 0.883 122.115 121.223 0.014 0.000 2.455 157 L HA 0.386 4.726 4.340 -0.001 0.000 0.264 157 L C -1.951 174.938 176.870 0.031 0.000 0.968 157 L CA -0.972 53.890 54.840 0.037 0.000 0.827 157 L CB 2.406 44.488 42.059 0.038 0.000 1.317 157 L HN -0.244 nan 8.230 nan 0.000 0.407 158 L N 5.945 127.201 121.223 0.054 0.000 2.272 158 L HA 0.684 5.024 4.340 -0.001 0.000 0.289 158 L C -1.182 175.740 176.870 0.087 0.000 1.032 158 L CA -0.237 54.631 54.840 0.046 0.000 0.810 158 L CB 1.606 43.677 42.059 0.019 0.000 1.205 158 L HN 0.416 nan 8.230 nan 0.000 0.422 159 V N 7.053 127.020 119.914 0.088 0.000 2.350 159 V HA 0.391 4.511 4.120 -0.001 0.000 0.276 159 V C 0.363 176.500 176.094 0.073 0.000 1.028 159 V CA -0.389 61.992 62.300 0.135 0.000 0.860 159 V CB 0.944 32.881 31.823 0.190 0.000 0.990 159 V HN 0.607 nan 8.190 nan 0.000 0.453 160 I N 6.248 126.839 120.570 0.035 0.000 2.315 160 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 160 I C -0.333 175.790 176.117 0.010 0.000 1.006 160 I CA -0.241 61.062 61.300 0.005 0.000 1.265 160 I CB 1.148 39.127 38.000 -0.035 0.000 1.387 160 I HN 0.379 nan 8.210 nan 0.000 0.475 161 L N 6.203 127.451 121.223 0.041 0.000 2.282 161 L HA 0.528 4.867 4.340 -0.001 0.000 0.288 161 L C 0.148 177.057 176.870 0.065 0.000 1.033 161 L CA -0.050 54.827 54.840 0.061 0.000 0.807 161 L CB 1.560 43.677 42.059 0.096 0.000 1.209 161 L HN 0.604 nan 8.230 nan 0.000 0.423 162 S N 0.575 116.336 115.700 0.101 0.000 2.651 162 S HA 0.289 4.758 4.470 -0.001 0.000 0.279 162 S C 0.207 174.968 174.600 0.268 0.000 1.148 162 S CA -0.530 57.757 58.200 0.145 0.000 0.837 162 S CB 1.739 64.990 63.200 0.084 0.000 1.138 162 S HN 0.696 nan 8.310 nan 0.000 0.478 163 D N 0.717 121.300 120.400 0.306 0.000 2.133 163 D HA -0.034 4.605 4.640 -0.001 0.000 0.192 163 D C 0.719 177.053 176.300 0.056 0.000 1.001 163 D CA 1.546 55.661 54.000 0.191 0.000 0.844 163 D CB -0.207 40.642 40.800 0.082 0.000 0.944 163 D HN 0.418 nan 8.370 nan 0.000 0.447 164 I N 1.059 121.671 120.570 0.070 0.000 2.532 164 I HA 0.010 4.180 4.170 -0.001 0.000 0.292 164 I C 0.917 177.080 176.117 0.076 0.000 1.014 164 I CA -0.370 60.962 61.300 0.054 0.000 1.340 164 I CB 1.134 39.176 38.000 0.070 0.000 1.422 164 I HN -0.019 nan 8.210 nan 0.000 0.528 165 D N 4.660 125.116 120.400 0.094 0.000 2.340 165 D HA 0.185 4.824 4.640 -0.001 0.000 0.220 165 D C 0.421 176.735 176.300 0.023 0.000 1.039 165 D CA 0.464 54.502 54.000 0.063 0.000 0.866 165 D CB 0.378 41.226 40.800 0.079 0.000 0.913 165 D HN 0.607 nan 8.370 nan 0.000 0.523 166 G N -0.089 108.774 108.800 0.104 0.000 2.322 166 G HA2 0.308 4.268 3.960 -0.001 0.000 0.295 166 G HA3 0.308 4.268 3.960 -0.001 0.000 0.295 166 G C -2.127 172.893 174.900 0.201 0.000 1.369 166 G CA -1.030 44.081 45.100 0.019 0.000 0.821 166 G HN 0.059 nan 8.290 nan 0.000 0.536 167 F N 0.760 120.664 119.950 -0.076 0.000 2.404 167 F HA 0.850 5.377 4.527 -0.001 0.000 0.339 167 F C -1.009 174.692 175.800 -0.165 0.000 1.105 167 F CA -1.467 56.523 58.000 -0.016 0.000 1.087 167 F CB 0.935 39.934 39.000 -0.002 0.000 1.143 167 F HN 0.424 nan 8.300 nan 0.000 0.491 168 Y N 3.319 123.203 120.300 -0.694 0.000 2.598 168 Y HA 0.210 4.759 4.550 -0.001 0.000 0.340 168 Y C 1.126 176.534 175.900 -0.820 0.000 1.038 168 Y CA -0.760 56.983 58.100 -0.595 0.000 1.100 168 Y CB 1.108 39.413 38.460 -0.258 0.000 1.281 168 Y HN 0.595 nan 8.280 nan 0.000 0.488 169 D N -0.058 120.129 120.400 -0.355 0.000 2.350 169 D HA -0.063 4.576 4.640 -0.001 0.000 0.216 169 D C -0.299 175.882 176.300 -0.199 0.000 0.968 169 D CA 0.953 54.769 54.000 -0.307 0.000 0.894 169 D CB 0.224 40.916 40.800 -0.180 0.000 0.909 169 D HN 0.667 nan 8.370 nan 0.000 0.520 170 K N -1.772 118.557 120.400 -0.117 0.000 2.615 170 K HA 0.231 4.551 4.320 -0.001 0.000 0.291 170 K C -0.925 175.715 176.600 0.067 0.000 1.017 170 K CA -1.005 55.253 56.287 -0.049 0.000 0.882 170 K CB 0.222 32.601 32.500 -0.200 0.000 1.522 170 K HN -0.245 nan 8.250 nan 0.000 0.412 171 N N 2.465 121.278 118.700 0.189 0.000 2.417 171 N HA 0.021 4.760 4.740 -0.001 0.000 0.272 171 N C -1.569 173.978 175.510 0.062 0.000 1.304 171 N CA -1.550 51.573 53.050 0.121 0.000 0.906 171 N CB 0.541 39.101 38.487 0.121 0.000 1.135 171 N HN 0.399 nan 8.380 nan 0.000 0.483 172 P HA -0.005 nan 4.420 nan 0.000 0.229 172 P C 0.690 177.853 177.300 -0.228 0.000 1.160 172 P CA 0.587 63.479 63.100 -0.347 0.000 0.777 172 P CB 0.376 31.499 31.700 -0.961 0.000 0.814 173 S N 0.337 115.926 115.700 -0.185 0.000 2.428 173 S HA -0.054 4.415 4.470 -0.001 0.000 0.230 173 S C 1.717 176.200 174.600 -0.195 0.000 1.014 173 S CA 0.992 59.093 58.200 -0.165 0.000 0.957 173 S CB -0.394 62.726 63.200 -0.133 0.000 0.784 173 S HN 0.365 nan 8.310 nan 0.000 0.499 174 E N -0.694 119.348 120.200 -0.263 0.000 2.364 174 E HA 0.175 4.524 4.350 -0.001 0.000 0.196 174 E C -0.760 175.392 176.600 -0.746 0.000 0.990 174 E CA 0.303 56.379 56.400 -0.540 0.000 0.886 174 E CB 0.389 29.637 29.700 -0.754 0.000 0.866 174 E HN 0.396 nan 8.360 nan 0.000 0.493 175 F N -0.391 119.511 119.950 -0.081 0.000 2.539 175 F HA 0.220 4.746 4.527 -0.001 0.000 0.318 175 F C 1.028 176.784 175.800 -0.073 0.000 1.135 175 F CA -0.673 57.288 58.000 -0.065 0.000 0.915 175 F CB 2.100 41.067 39.000 -0.054 0.000 1.176 175 F HN -0.247 nan 8.300 nan 0.000 0.440 176 S N 0.289 116.058 115.700 0.115 0.000 2.453 176 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 176 S C 1.304 175.940 174.600 0.060 0.000 1.005 176 S CA 1.221 59.451 58.200 0.050 0.000 0.949 176 S CB -0.191 63.026 63.200 0.029 0.000 0.774 176 S HN 0.773 nan 8.310 nan 0.000 0.510 177 D N 1.342 121.795 120.400 0.087 0.000 2.342 177 D HA 0.256 4.896 4.640 -0.001 0.000 0.221 177 D C 0.374 176.702 176.300 0.048 0.000 1.101 177 D CA -0.180 53.851 54.000 0.051 0.000 0.837 177 D CB -0.366 40.451 40.800 0.028 0.000 0.938 177 D HN 0.196 nan 8.370 nan 0.000 0.508 178 A N 0.896 123.764 122.820 0.079 0.000 2.546 178 A HA 0.137 4.456 4.320 -0.001 0.000 0.243 178 A C 0.391 178.100 177.584 0.208 0.000 1.063 178 A CA 0.137 52.234 52.037 0.100 0.000 0.757 178 A CB 0.221 19.248 19.000 0.045 0.000 0.991 178 A HN 0.116 nan 8.150 nan 0.000 0.503 179 K N 1.987 122.471 120.400 0.139 0.000 2.206 179 K HA 0.275 4.595 4.320 -0.001 0.000 0.264 179 K C -0.059 176.447 176.600 -0.157 0.000 0.967 179 K CA -0.610 55.693 56.287 0.027 0.000 0.844 179 K CB 1.906 34.374 32.500 -0.054 0.000 1.099 179 K HN 0.776 nan 8.250 nan 0.000 0.441 180 R N 3.827 124.055 120.500 -0.453 0.000 2.298 180 R HA 0.196 4.535 4.340 -0.001 0.000 0.310 180 R C -0.551 175.444 176.300 -0.508 0.000 1.068 180 R CA -0.391 55.146 56.100 -0.938 0.000 0.957 180 R CB 0.373 30.085 30.300 -0.981 0.000 1.003 180 R HN 0.502 nan 8.270 nan 0.000 0.454 181 L N 5.508 126.421 121.223 -0.515 0.000 2.295 181 L HA 0.164 4.503 4.340 -0.001 0.000 0.288 181 L C 1.070 177.784 176.870 -0.259 0.000 1.079 181 L CA -0.102 54.536 54.840 -0.337 0.000 0.830 181 L CB 1.300 43.132 42.059 -0.378 0.000 1.200 181 L HN 0.736 nan 8.230 nan 0.000 0.438 182 E N 1.798 121.891 120.200 -0.178 0.000 2.152 182 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 182 E C -0.087 176.452 176.600 -0.102 0.000 0.983 182 E CA 1.016 57.344 56.400 -0.121 0.000 0.818 182 E CB 0.275 29.935 29.700 -0.067 0.000 0.758 182 E HN 0.388 nan 8.360 nan 0.000 0.467 183 K N 0.270 120.609 120.400 -0.102 0.000 2.468 183 K HA 0.397 4.716 4.320 -0.001 0.000 0.252 183 K C -1.308 175.236 176.600 -0.094 0.000 0.932 183 K CA -0.322 55.909 56.287 -0.093 0.000 0.794 183 K CB 2.172 34.659 32.500 -0.021 0.000 1.241 183 K HN -0.125 nan 8.250 nan 0.000 0.428 184 I N 2.378 122.862 120.570 -0.142 0.000 2.499 184 I HA 0.247 4.417 4.170 -0.001 0.000 0.288 184 I C 0.252 176.438 176.117 0.116 0.000 1.048 184 I CA -0.407 60.891 61.300 -0.003 0.000 1.062 184 I CB 2.053 39.994 38.000 -0.098 0.000 1.238 184 I HN 0.673 nan 8.210 nan 0.000 0.426 185 T N 3.652 118.311 114.554 0.175 0.000 2.990 185 T HA 0.106 4.455 4.350 -0.001 0.000 0.250 185 T C 0.254 175.094 174.700 0.234 0.000 1.041 185 T CA 0.614 62.815 62.100 0.168 0.000 1.010 185 T CB 0.087 69.024 68.868 0.115 0.000 1.003 185 T HN 0.518 nan 8.240 nan 0.000 0.499 186 H N 0.513 119.668 119.070 0.142 0.000 2.974 186 H HA 0.344 4.899 4.556 -0.001 0.000 0.366 186 H C -1.674 173.713 175.328 0.097 0.000 1.155 186 H CA -0.796 55.296 56.048 0.074 0.000 1.186 186 H CB 1.344 31.098 29.762 -0.014 0.000 1.799 186 H HN -0.075 nan 8.280 nan 0.000 0.541 187 I N 4.342 124.585 120.570 -0.543 0.000 2.291 187 I HA 0.105 4.274 4.170 -0.001 0.000 0.292 187 I C 0.237 175.810 176.117 -0.907 0.000 1.064 187 I CA -0.631 60.431 61.300 -0.398 0.000 1.269 187 I CB 0.319 38.248 38.000 -0.119 0.000 1.418 187 I HN 0.336 nan 8.210 nan 0.000 0.485 188 K N 4.119 123.778 120.400 -1.235 0.000 2.447 188 K HA -0.051 4.268 4.320 -0.001 0.000 0.281 188 K C 1.171 177.438 176.600 -0.555 0.000 1.031 188 K CA 0.191 55.896 56.287 -0.970 0.000 1.019 188 K CB 0.443 32.051 32.500 -1.487 0.000 0.918 188 K HN 0.324 nan 8.250 nan 0.000 0.476 189 E N 2.905 122.944 120.200 -0.269 0.000 2.267 189 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 189 E C 1.070 177.639 176.600 -0.052 0.000 0.998 189 E CA 1.483 57.815 56.400 -0.113 0.000 0.830 189 E CB 0.101 29.769 29.700 -0.053 0.000 0.751 189 E HN 0.698 nan 8.360 nan 0.000 0.491 190 E N -0.947 119.194 120.200 -0.098 0.000 2.274 190 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 190 E C 1.039 177.757 176.600 0.197 0.000 0.996 190 E CA 0.596 57.011 56.400 0.024 0.000 0.840 190 E CB -0.438 29.268 29.700 0.010 0.000 0.772 190 E HN 0.337 nan 8.360 nan 0.000 0.491 191 W N 1.747 123.091 121.300 0.074 0.000 2.595 191 W HA 0.231 4.891 4.660 -0.001 0.000 0.257 191 W C 1.059 177.613 176.519 0.059 0.000 1.267 191 W CA 0.043 57.442 57.345 0.089 0.000 1.300 191 W CB -0.464 29.058 29.460 0.102 0.000 1.120 191 W HN 0.025 nan 8.180 nan 0.000 0.618 203 G N -0.094 108.935 108.800 0.382 0.000 2.512 203 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.210 203 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.210 203 G C 0.943 175.874 174.900 0.053 0.000 1.295 203 G CA 0.490 45.710 45.100 0.199 0.000 0.934 203 G HN 0.650 nan 8.290 nan 0.000 0.554 204 T N -1.518 113.012 114.554 -0.041 0.000 3.007 204 T HA 0.366 4.715 4.350 -0.001 0.000 0.270 204 T C 2.440 176.937 174.700 -0.338 0.000 1.107 204 T CA 2.239 64.225 62.100 -0.189 0.000 1.118 204 T CB 0.023 68.753 68.868 -0.231 0.000 0.889 204 T HN 2.768 nan 8.240 nan 0.000 0.506 205 G N 0.408 108.960 108.800 -0.413 0.000 2.352 205 G HA2 0.259 4.218 3.960 -0.001 0.000 0.204 205 G HA3 0.259 4.218 3.960 -0.001 0.000 0.204 205 G C 0.933 175.665 174.900 -0.279 0.000 1.004 205 G CA 0.270 44.875 45.100 -0.826 0.000 0.648 205 G HN 1.605 nan 8.290 nan 0.000 0.491 206 G N -0.176 108.567 108.800 -0.094 0.000 2.601 206 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.252 206 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.252 206 G C 0.892 175.774 174.900 -0.030 0.000 1.294 206 G CA 0.553 45.655 45.100 0.002 0.000 0.912 206 G HN 1.404 nan 8.290 nan 0.000 0.574 207 I N 0.109 120.688 120.570 0.015 0.000 2.546 207 I HA 0.034 4.203 4.170 -0.001 0.000 0.255 207 I C 2.707 178.783 176.117 -0.067 0.000 1.163 207 I CA 2.055 63.349 61.300 -0.009 0.000 1.457 207 I CB -0.082 37.960 38.000 0.070 0.000 1.092 207 I HN 0.715 nan 8.210 nan 0.000 0.434 208 V N 0.479 120.384 119.914 -0.014 0.000 2.358 208 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 208 V C 2.579 178.637 176.094 -0.060 0.000 1.047 208 V CA 2.598 64.901 62.300 0.004 0.000 1.035 208 V CB -0.799 31.089 31.823 0.108 0.000 0.658 208 V HN 0.706 nan 8.190 nan 0.000 0.452 209 T N -2.691 111.781 114.554 -0.137 0.000 2.915 209 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 209 T C 1.838 176.427 174.700 -0.186 0.000 1.071 209 T CA 1.546 63.530 62.100 -0.194 0.000 1.132 209 T CB -0.398 68.251 68.868 -0.364 0.000 0.878 209 T HN 0.489 nan 8.240 nan 0.000 0.479 210 K N 0.737 121.021 120.400 -0.195 0.000 2.097 210 K HA 0.197 4.517 4.320 -0.001 0.000 0.205 210 K C 2.210 178.612 176.600 -0.332 0.000 1.050 210 K CA 1.027 57.172 56.287 -0.236 0.000 0.938 210 K CB -0.298 32.081 32.500 -0.201 0.000 0.718 210 K HN 0.330 nan 8.250 nan 0.000 0.442 211 L N 0.657 121.704 121.223 -0.294 0.000 2.179 211 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 211 L C 2.096 178.858 176.870 -0.181 0.000 1.096 211 L CA 1.084 55.742 54.840 -0.303 0.000 0.779 211 L CB -0.250 41.697 42.059 -0.187 0.000 0.922 211 L HN 0.105 nan 8.230 nan 0.000 0.443 212 K N 0.375 120.709 120.400 -0.110 0.000 2.057 212 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 212 K C 2.269 178.838 176.600 -0.051 0.000 1.049 212 K CA 1.328 57.587 56.287 -0.048 0.000 0.931 212 K CB -0.225 32.265 32.500 -0.016 0.000 0.714 212 K HN 0.257 nan 8.250 nan 0.000 0.440 213 A N 1.581 124.333 122.820 -0.114 0.000 1.902 213 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 213 A C 2.376 179.894 177.584 -0.110 0.000 1.181 213 A CA 1.924 53.900 52.037 -0.102 0.000 0.623 213 A CB -0.685 18.225 19.000 -0.149 0.000 0.818 213 A HN 0.339 nan 8.150 nan 0.000 0.443 214 A N -0.265 122.384 122.820 -0.285 0.000 1.898 214 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 214 A C 2.126 179.616 177.584 -0.157 0.000 1.181 214 A CA 1.968 53.781 52.037 -0.373 0.000 0.620 214 A CB -0.456 17.957 19.000 -0.978 0.000 0.819 214 A HN 0.573 nan 8.150 nan 0.000 0.442 215 K N -1.352 118.982 120.400 -0.110 0.000 2.032 215 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 215 K C 1.815 178.405 176.600 -0.017 0.000 1.048 215 K CA 1.794 58.049 56.287 -0.055 0.000 0.927 215 K CB -0.382 32.092 32.500 -0.043 0.000 0.712 215 K HN 0.383 nan 8.250 nan 0.000 0.441 216 F N 1.630 121.513 119.950 -0.111 0.000 2.095 216 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 216 F C 1.710 177.472 175.800 -0.063 0.000 1.104 216 F CA 1.582 59.523 58.000 -0.098 0.000 1.232 216 F CB -0.192 38.698 39.000 -0.182 0.000 0.987 216 F HN -0.014 nan 8.300 nan 0.000 0.475 217 L N -0.358 120.842 121.223 -0.040 0.000 2.056 217 L HA -0.210 4.130 4.340 -0.001 0.000 0.207 217 L C 2.495 179.285 176.870 -0.132 0.000 1.078 217 L CA 0.931 55.700 54.840 -0.119 0.000 0.749 217 L CB -0.745 41.300 42.059 -0.024 0.000 0.901 217 L HN 0.220 nan 8.230 nan 0.000 0.433 218 L N -0.339 120.832 121.223 -0.087 0.000 2.042 218 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 218 L C 2.421 179.199 176.870 -0.154 0.000 1.076 218 L CA 1.437 56.237 54.840 -0.067 0.000 0.749 218 L CB -0.537 41.518 42.059 -0.006 0.000 0.893 218 L HN 0.295 nan 8.230 nan 0.000 0.432 219 E N -0.852 119.202 120.200 -0.243 0.000 2.265 219 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 219 E C 0.821 177.015 176.600 -0.676 0.000 0.996 219 E CA 0.909 57.062 56.400 -0.413 0.000 0.832 219 E CB 0.018 29.442 29.700 -0.459 0.000 0.756 219 E HN 0.590 nan 8.360 nan 0.000 0.491 220 H N -0.063 118.693 119.070 -0.523 0.000 2.488 220 H HA 0.201 4.756 4.556 -0.001 0.000 0.294 220 H C -0.435 174.703 175.328 -0.315 0.000 1.088 220 H CA -0.362 55.339 56.048 -0.579 0.000 1.086 220 H CB 0.150 29.227 29.762 -1.141 0.000 1.569 220 H HN 0.042 nan 8.280 nan 0.000 0.548 221 N N 0.709 119.315 118.700 -0.156 0.000 2.735 221 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 221 N C -0.476 175.012 175.510 -0.037 0.000 1.083 221 N CA 0.911 53.915 53.050 -0.077 0.000 0.703 221 N CB -0.930 37.522 38.487 -0.060 0.000 1.005 221 N HN 0.522 nan 8.380 nan 0.000 0.550 222 K N 0.044 120.419 120.400 -0.042 0.000 2.346 222 K HA 0.555 4.875 4.320 -0.001 0.000 0.238 222 K C 0.223 176.837 176.600 0.025 0.000 1.039 222 K CA -0.695 55.588 56.287 -0.006 0.000 0.861 222 K CB 1.900 34.391 32.500 -0.015 0.000 1.278 222 K HN -0.070 nan 8.250 nan 0.000 0.460 226 L N 6.185 127.214 121.223 -0.324 0.000 2.275 226 L HA 0.955 5.295 4.340 -0.001 0.000 0.288 226 L C -0.706 175.781 176.870 -0.638 0.000 1.046 226 L CA 0.126 54.789 54.840 -0.295 0.000 0.805 226 L CB 0.643 42.697 42.059 -0.008 0.000 1.193 226 L HN 0.801 nan 8.230 nan 0.000 0.426 227 A N 3.014 125.584 122.820 -0.415 0.000 2.588 227 A HA 0.688 5.007 4.320 -0.001 0.000 0.290 227 A C -0.945 176.594 177.584 -0.075 0.000 1.136 227 A CA -0.405 51.431 52.037 -0.335 0.000 0.681 227 A CB 1.259 20.031 19.000 -0.380 0.000 1.282 227 A HN 0.650 nan 8.150 nan 0.000 0.421 228 S N -0.694 115.003 115.700 -0.005 0.000 2.531 228 S HA 0.425 4.894 4.470 -0.001 0.000 0.279 228 S C 1.197 175.866 174.600 0.114 0.000 1.305 228 S CA 0.329 58.582 58.200 0.089 0.000 1.058 228 S CB 0.633 63.894 63.200 0.101 0.000 0.899 228 S HN 1.578 nan 8.310 nan 0.000 0.493 229 G N 3.235 112.135 108.800 0.166 0.000 2.939 229 G HA2 0.121 4.080 3.960 -0.001 0.000 0.210 229 G HA3 0.121 4.080 3.960 -0.001 0.000 0.210 229 G C 0.700 175.598 174.900 -0.003 0.000 1.160 229 G CA -0.069 45.077 45.100 0.076 0.000 0.770 229 G HN 0.713 nan 8.290 nan 0.000 0.543 230 F N 0.135 120.098 119.950 0.023 0.000 2.317 230 F HA 0.241 4.767 4.527 -0.001 0.000 0.293 230 F C 0.678 176.481 175.800 0.005 0.000 1.085 230 F CA 0.168 58.177 58.000 0.016 0.000 1.390 230 F CB 0.639 39.646 39.000 0.010 0.000 1.077 230 F HN -0.032 nan 8.300 nan 0.000 0.517 231 D N 0.182 120.693 120.400 0.185 0.000 2.453 231 D HA 0.251 4.890 4.640 -0.001 0.000 0.238 231 D C 0.342 176.657 176.300 0.025 0.000 1.088 231 D CA -0.058 53.991 54.000 0.082 0.000 0.854 231 D CB 1.085 41.930 40.800 0.075 0.000 1.076 231 D HN 0.086 nan 8.370 nan 0.000 0.533 232 L N 2.322 123.515 121.223 -0.049 0.000 2.599 232 L HA 0.008 4.347 4.340 -0.001 0.000 0.230 232 L C 2.012 178.770 176.870 -0.185 0.000 1.141 232 L CA 0.035 54.772 54.840 -0.171 0.000 0.877 232 L CB -0.107 41.734 42.059 -0.364 0.000 1.009 232 L HN 0.279 nan 8.230 nan 0.000 0.447 233 S N 0.038 115.691 115.700 -0.077 0.000 2.365 233 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 233 S C 2.083 176.700 174.600 0.029 0.000 1.039 233 S CA 1.398 59.578 58.200 -0.033 0.000 1.033 233 S CB -0.241 62.962 63.200 0.004 0.000 0.887 233 S HN 0.227 nan 8.310 nan 0.000 0.447 234 V N 1.860 121.816 119.914 0.071 0.000 2.295 234 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 234 V C 2.649 178.920 176.094 0.294 0.000 1.049 234 V CA 1.795 64.196 62.300 0.168 0.000 1.024 234 V CB -1.202 30.707 31.823 0.143 0.000 0.648 234 V HN 0.559 nan 8.190 nan 0.000 0.447 235 A N -0.507 122.466 122.820 0.255 0.000 1.873 235 A HA -0.232 4.088 4.320 -0.001 0.000 0.215 235 A C 2.276 180.087 177.584 0.378 0.000 1.186 235 A CA 1.971 54.260 52.037 0.420 0.000 0.616 235 A CB -0.446 18.767 19.000 0.354 0.000 0.823 235 A HN 0.534 nan 8.150 nan 0.000 0.442 236 K N -0.806 119.613 120.400 0.032 0.000 2.009 236 K HA -0.124 4.195 4.320 -0.001 0.000 0.210 236 K C 2.145 178.855 176.600 0.183 0.000 1.049 236 K CA 1.961 58.286 56.287 0.064 0.000 0.929 236 K CB -0.498 31.900 32.500 -0.170 0.000 0.714 236 K HN 0.496 nan 8.250 nan 0.000 0.440 237 T N 0.945 115.584 114.554 0.141 0.000 2.746 237 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 237 T C 1.506 176.291 174.700 0.142 0.000 1.039 237 T CA 1.279 63.454 62.100 0.126 0.000 1.142 237 T CB -0.352 68.585 68.868 0.114 0.000 0.866 237 T HN 0.190 nan 8.240 nan 0.000 0.444 238 F N 1.296 121.275 119.950 0.050 0.000 2.134 238 F HA 0.046 4.573 4.527 -0.001 0.000 0.299 238 F C 1.793 177.578 175.800 -0.024 0.000 1.097 238 F CA 1.174 59.128 58.000 -0.076 0.000 1.264 238 F CB -0.224 38.580 39.000 -0.328 0.000 1.001 238 F HN 0.053 nan 8.300 nan 0.000 0.479 239 L N -0.868 120.442 121.223 0.144 0.000 2.298 239 L HA -0.002 4.337 4.340 -0.001 0.000 0.209 239 L C 1.908 178.904 176.870 0.210 0.000 1.084 239 L CA 0.463 55.402 54.840 0.165 0.000 0.816 239 L CB -0.224 42.036 42.059 0.336 0.000 0.967 239 L HN 0.132 nan 8.230 nan 0.000 0.460 240 L N -1.219 120.112 121.223 0.180 0.000 2.515 240 L HA 0.087 4.426 4.340 -0.001 0.000 0.223 240 L C 1.004 177.895 176.870 0.035 0.000 1.079 240 L CA 0.335 55.244 54.840 0.114 0.000 0.857 240 L CB 0.235 42.387 42.059 0.155 0.000 1.050 240 L HN 0.103 nan 8.230 nan 0.000 0.476 241 E N -0.783 119.428 120.200 0.019 0.000 2.693 241 E HA 0.054 4.403 4.350 -0.001 0.000 0.214 241 E C -0.789 175.776 176.600 -0.058 0.000 0.990 241 E CA -0.167 56.226 56.400 -0.010 0.000 1.047 241 E CB 0.356 30.065 29.700 0.015 0.000 1.039 241 E HN 0.041 nan 8.360 nan 0.000 0.475 242 D N 2.202 122.526 120.400 -0.127 0.000 2.916 242 D HA -0.241 4.398 4.640 -0.001 0.000 0.211 242 D C -0.258 175.937 176.300 -0.175 0.000 1.260 242 D CA 1.289 55.146 54.000 -0.240 0.000 0.711 242 D CB -0.420 40.270 40.800 -0.183 0.000 0.915 242 D HN 0.182 nan 8.370 nan 0.000 0.391 243 K N 1.228 121.546 120.400 -0.137 0.000 2.575 243 K HA 0.161 4.480 4.320 -0.001 0.000 0.255 243 K C -1.231 175.442 176.600 0.122 0.000 0.953 243 K CA -0.565 55.717 56.287 -0.008 0.000 0.840 243 K CB 1.565 34.072 32.500 0.011 0.000 1.303 243 K HN 0.074 nan 8.250 nan 0.000 0.438 244 Q N 5.630 125.542 119.800 0.186 0.000 2.349 244 Q HA 0.277 4.616 4.340 -0.001 0.000 0.254 244 Q C 0.389 176.486 176.000 0.162 0.000 0.980 244 Q CA -0.293 55.668 55.803 0.264 0.000 0.924 244 Q CB 0.534 29.429 28.738 0.261 0.000 1.209 244 Q HN 0.738 nan 8.270 nan 0.000 0.445 245 I N 0.446 121.116 120.570 0.166 0.000 3.974 245 I HA 0.598 4.767 4.170 -0.001 0.000 0.334 245 I C 0.396 176.572 176.117 0.099 0.000 1.437 245 I CA -0.399 60.966 61.300 0.108 0.000 1.113 245 I CB 0.770 38.824 38.000 0.089 0.000 1.063 245 I HN 0.516 nan 8.210 nan 0.000 0.400 246 G N -0.193 108.689 108.800 0.137 0.000 2.430 246 G HA2 0.517 4.477 3.960 -0.001 0.000 0.300 246 G HA3 0.517 4.477 3.960 -0.001 0.000 0.300 246 G C -0.303 174.649 174.900 0.088 0.000 1.330 246 G CA -0.123 45.026 45.100 0.082 0.000 0.813 246 G HN 0.684 nan 8.290 nan 0.000 0.487 247 G N -1.766 106.986 108.800 -0.081 0.000 2.796 247 G HA2 0.325 4.285 3.960 -0.001 0.000 0.226 247 G HA3 0.325 4.285 3.960 -0.001 0.000 0.226 247 G C -0.230 174.537 174.900 -0.221 0.000 1.381 247 G CA 0.299 45.206 45.100 -0.321 0.000 0.867 247 G HN 1.604 nan 8.290 nan 0.000 0.552 248 T N 0.517 114.877 114.554 -0.322 0.000 2.841 248 T HA 0.532 4.882 4.350 -0.001 0.000 0.285 248 T C -0.432 174.204 174.700 -0.108 0.000 0.991 248 T CA -0.349 61.623 62.100 -0.213 0.000 0.966 248 T CB 1.678 70.409 68.868 -0.228 0.000 0.962 248 T HN 1.036 nan 8.240 nan 0.000 0.438 249 L N 4.112 125.311 121.223 -0.041 0.000 2.282 249 L HA 0.680 5.019 4.340 -0.001 0.000 0.288 249 L C -1.601 175.202 176.870 -0.111 0.000 1.033 249 L CA -0.616 54.281 54.840 0.094 0.000 0.807 249 L CB 0.079 42.190 42.059 0.087 0.000 1.209 249 L HN 0.519 nan 8.230 nan 0.000 0.423 250 F N 4.557 124.575 119.950 0.112 0.000 2.388 250 F HA 0.597 5.123 4.527 -0.001 0.000 0.358 250 F C 0.310 176.157 175.800 0.078 0.000 1.122 250 F CA -0.302 57.750 58.000 0.088 0.000 1.056 250 F CB 1.096 40.127 39.000 0.053 0.000 1.155 250 F HN 0.643 nan 8.300 nan 0.000 0.461 251 E N 0.000 120.325 120.200 0.208 0.000 2.725 251 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 251 E CA 0.000 56.483 56.400 0.139 0.000 0.976 251 E CB 0.000 29.770 29.700 0.116 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440