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 1ur1_1_A DATA FIRST_RESID 26 DATA SEQUENCE GLKSAYKDNF LIGAALNATI ASGADERLNT LIAKEFNSIT PENCMKWGVL DATA SEQUENCE RDAQGQWNWK DADAFVAFGT KHNLHMVGHT LVWHSQIHDE VFKNADGSYI DATA SEQUENCE SKAALQKKME EHITTLAGRY KGKLAAWDVV NEAVGDDLKM RDSHWYKIMG DATA SEQUENCE DDFIYNAFTL ANEVDPKAHL MYNDYNIERT GKREATVEMI ERLQKRGMPI DATA SEQUENCE HGLGIQGHLG IDTPPIAEIE KSIIAFAKLG LRVHFTSLDV DVLPSVWEXX DATA SEQUENCE XXEVSTRFEY KPERDPYTKG LPQEMQDKLA KRYEDLFKLF IKHSDKIDRA DATA SEQUENCE TFWGVSDDAS WLNGFPIPGR TNYPLLFDRK LQPKDAYFRL LDLKRLEHHH 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 26 G C 0.000 174.913 174.900 0.021 0.000 0.946 26 G CA 0.000 45.136 45.100 0.061 0.000 0.502 27 L N 0.281 121.507 121.223 0.005 0.000 2.012 27 L HA -0.092 4.245 4.340 -0.006 0.000 0.210 27 L C 3.105 180.065 176.870 0.150 0.000 1.073 27 L CA 2.368 57.231 54.840 0.039 0.000 0.748 27 L CB -0.360 41.670 42.059 -0.047 0.000 0.891 27 L HN 0.805 nan 8.230 nan 0.000 0.431 28 K N -0.716 119.729 120.400 0.076 0.000 2.152 28 K HA -0.131 4.186 4.320 -0.006 0.000 0.206 28 K C 1.921 178.583 176.600 0.102 0.000 1.048 28 K CA 1.908 58.269 56.287 0.123 0.000 0.933 28 K CB -0.431 32.125 32.500 0.093 0.000 0.721 28 K HN 0.073 nan 8.250 nan 0.000 0.447 29 S N 0.867 116.601 115.700 0.057 0.000 2.388 29 S HA 0.078 4.544 4.470 -0.006 0.000 0.223 29 S C 2.253 176.849 174.600 -0.007 0.000 1.034 29 S CA 0.577 58.789 58.200 0.021 0.000 0.963 29 S CB -0.246 62.958 63.200 0.006 0.000 0.827 29 S HN 0.518 nan 8.310 nan 0.000 0.481 30 A N 0.572 123.387 122.820 -0.009 0.000 1.908 30 A HA -0.111 4.206 4.320 -0.006 0.000 0.218 30 A C 1.465 178.890 177.584 -0.265 0.000 1.181 30 A CA 1.442 53.403 52.037 -0.128 0.000 0.627 30 A CB -0.749 18.168 19.000 -0.137 0.000 0.818 30 A HN 0.591 nan 8.150 nan 0.000 0.445 31 Y N -0.665 119.600 120.300 -0.059 0.000 2.493 31 Y HA 0.174 4.721 4.550 -0.006 0.000 0.275 31 Y C 1.837 177.639 175.900 -0.163 0.000 1.183 31 Y CA 0.285 58.307 58.100 -0.131 0.000 1.258 31 Y CB 0.006 38.434 38.460 -0.053 0.000 1.108 31 Y HN 0.344 nan 8.280 nan 0.000 0.521 32 K N 0.606 120.995 120.400 -0.018 0.000 2.074 32 K HA -0.229 4.088 4.320 -0.006 0.000 0.209 32 K C 0.645 177.202 176.600 -0.071 0.000 1.048 32 K CA 2.257 58.529 56.287 -0.024 0.000 0.926 32 K CB -0.011 32.473 32.500 -0.027 0.000 0.713 32 K HN 0.213 nan 8.250 nan 0.000 0.444 33 D N -0.131 120.197 120.400 -0.120 0.000 2.363 33 D HA -0.018 4.619 4.640 -0.006 0.000 0.226 33 D C 0.968 177.172 176.300 -0.160 0.000 1.020 33 D CA 0.375 54.297 54.000 -0.130 0.000 0.892 33 D CB 0.194 40.904 40.800 -0.150 0.000 0.900 33 D HN 0.262 nan 8.370 nan 0.000 0.531 34 N N -0.562 117.984 118.700 -0.257 0.000 2.607 34 N HA 0.134 4.871 4.740 -0.006 0.000 0.207 34 N C -0.015 175.280 175.510 -0.357 0.000 1.040 34 N CA 0.583 53.366 53.050 -0.446 0.000 0.947 34 N CB 0.896 38.835 38.487 -0.914 0.000 1.293 34 N HN 0.130 nan 8.380 nan 0.000 0.446 35 F N -0.876 119.144 119.950 0.117 0.000 2.799 35 F HA 0.447 4.970 4.527 -0.006 0.000 0.316 35 F C -0.984 174.854 175.800 0.064 0.000 1.155 35 F CA -1.320 56.704 58.000 0.040 0.000 0.916 35 F CB 0.424 39.420 39.000 -0.006 0.000 1.294 35 F HN -0.308 nan 8.300 nan 0.000 0.447 36 L N 2.911 124.288 121.223 0.257 0.000 2.483 36 L HA 0.300 4.637 4.340 -0.006 0.000 0.276 36 L C -0.289 176.772 176.870 0.318 0.000 1.213 36 L CA -0.259 54.691 54.840 0.184 0.000 0.843 36 L CB 0.203 42.256 42.059 -0.010 0.000 1.107 36 L HN 0.380 nan 8.230 nan 0.000 0.487 37 I N 1.872 122.641 120.570 0.332 0.000 2.382 37 I HA 0.459 4.625 4.170 -0.006 0.000 0.286 37 I C 0.465 176.905 176.117 0.539 0.000 1.002 37 I CA -0.001 61.569 61.300 0.451 0.000 1.135 37 I CB 0.996 39.254 38.000 0.430 0.000 1.288 37 I HN 0.618 nan 8.210 nan 0.000 0.448 38 G N 4.143 113.244 108.800 0.502 0.000 2.600 38 G HA2 0.868 4.824 3.960 -0.006 0.000 0.303 38 G HA3 0.868 4.824 3.960 -0.006 0.000 0.303 38 G C -1.518 173.422 174.900 0.066 0.000 1.253 38 G CA -0.656 44.631 45.100 0.311 0.000 0.974 38 G HN 0.727 nan 8.290 nan 0.000 0.483 39 A N -0.808 121.830 122.820 -0.303 0.000 2.486 39 A HA 0.842 5.159 4.320 -0.006 0.000 0.300 39 A C -0.065 177.325 177.584 -0.323 0.000 1.048 39 A CA -0.041 51.706 52.037 -0.483 0.000 0.696 39 A CB 1.422 19.713 19.000 -1.182 0.000 1.278 39 A HN 2.041 nan 8.150 nan 0.000 0.405 40 A N 1.811 124.399 122.820 -0.387 0.000 2.409 40 A HA 0.622 4.939 4.320 -0.006 0.000 0.262 40 A C -0.373 176.920 177.584 -0.486 0.000 1.113 40 A CA 0.019 51.679 52.037 -0.627 0.000 0.790 40 A CB -0.232 17.872 19.000 -1.492 0.000 1.046 40 A HN 0.833 nan 8.150 nan 0.000 0.496 41 L N 3.147 124.170 121.223 -0.333 0.000 2.333 41 L HA 0.310 4.646 4.340 -0.006 0.000 0.280 41 L C 0.128 176.868 176.870 -0.216 0.000 1.004 41 L CA -1.013 53.677 54.840 -0.250 0.000 0.820 41 L CB 1.589 43.535 42.059 -0.188 0.000 1.247 41 L HN 0.962 nan 8.230 nan 0.000 0.416 42 N N 2.140 120.719 118.700 -0.201 0.000 2.317 42 N HA 0.199 4.935 4.740 -0.006 0.000 0.245 42 N C 0.835 176.290 175.510 -0.091 0.000 1.294 42 N CA 0.062 53.032 53.050 -0.134 0.000 0.924 42 N CB 0.737 39.165 38.487 -0.099 0.000 1.186 42 N HN 0.606 nan 8.380 nan 0.000 0.495 43 A N -0.655 122.137 122.820 -0.047 0.000 1.969 43 A HA -0.095 4.222 4.320 -0.006 0.000 0.218 43 A C 1.957 179.524 177.584 -0.027 0.000 1.169 43 A CA 1.608 53.636 52.037 -0.015 0.000 0.635 43 A CB -1.339 17.669 19.000 0.012 0.000 0.810 43 A HN 0.793 nan 8.150 nan 0.000 0.445 44 T N 0.334 114.866 114.554 -0.037 0.000 2.777 44 T HA -0.052 4.295 4.350 -0.006 0.000 0.266 44 T C 1.787 176.447 174.700 -0.067 0.000 1.040 44 T CA 1.458 63.538 62.100 -0.033 0.000 1.141 44 T CB -0.362 68.491 68.868 -0.025 0.000 0.868 44 T HN 0.446 nan 8.240 nan 0.000 0.444 45 I N 1.472 121.971 120.570 -0.119 0.000 2.179 45 I HA -0.141 4.026 4.170 -0.006 0.000 0.242 45 I C 2.868 178.779 176.117 -0.343 0.000 1.088 45 I CA 1.140 62.319 61.300 -0.202 0.000 1.357 45 I CB -0.463 37.388 38.000 -0.249 0.000 1.051 45 I HN 0.166 nan 8.210 nan 0.000 0.409 46 A N 0.691 123.301 122.820 -0.350 0.000 2.125 46 A HA -0.172 4.145 4.320 -0.006 0.000 0.219 46 A C 2.413 179.926 177.584 -0.119 0.000 1.156 46 A CA 1.641 53.414 52.037 -0.440 0.000 0.671 46 A CB -0.730 18.186 19.000 -0.141 0.000 0.794 46 A HN 0.557 nan 8.150 nan 0.000 0.459 47 S N -1.376 114.305 115.700 -0.032 0.000 2.442 47 S HA 0.202 4.669 4.470 -0.006 0.000 0.236 47 S C 1.673 176.351 174.600 0.130 0.000 1.007 47 S CA 1.388 59.623 58.200 0.059 0.000 0.965 47 S CB -0.681 62.544 63.200 0.041 0.000 0.773 47 S HN 1.934 nan 8.310 nan 0.000 0.504 48 G N 0.483 109.391 108.800 0.180 0.000 2.179 48 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.260 48 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.260 48 G C 0.873 175.864 174.900 0.153 0.000 0.977 48 G CA 0.255 45.523 45.100 0.280 0.000 0.641 48 G HN 1.346 nan 8.290 nan 0.000 0.533 49 A N -0.462 122.413 122.820 0.091 0.000 2.119 49 A HA 0.333 4.649 4.320 -0.006 0.000 0.216 49 A C 1.124 178.737 177.584 0.048 0.000 1.152 49 A CA 1.437 53.509 52.037 0.060 0.000 0.708 49 A CB 0.058 19.082 19.000 0.041 0.000 0.805 49 A HN 0.446 nan 8.150 nan 0.000 0.460 50 D N 0.171 120.600 120.400 0.049 0.000 2.456 50 D HA 0.099 4.735 4.640 -0.006 0.000 0.219 50 D C 0.999 177.322 176.300 0.038 0.000 1.126 50 D CA -0.262 53.755 54.000 0.028 0.000 0.890 50 D CB 0.621 41.423 40.800 0.004 0.000 1.025 50 D HN 0.297 nan 8.370 nan 0.000 0.511 51 E N 4.396 124.614 120.200 0.031 0.000 2.110 51 E HA -0.196 4.151 4.350 -0.006 0.000 0.193 51 E C 1.191 177.796 176.600 0.009 0.000 0.988 51 E CA 0.945 57.362 56.400 0.028 0.000 0.804 51 E CB 0.254 29.966 29.700 0.020 0.000 0.745 51 E HN 0.523 nan 8.360 nan 0.000 0.458 52 R N -0.076 120.421 120.500 -0.005 0.000 2.075 52 R HA -0.021 4.316 4.340 -0.006 0.000 0.232 52 R C 2.758 179.029 176.300 -0.048 0.000 1.126 52 R CA 1.078 57.162 56.100 -0.026 0.000 0.963 52 R CB -0.328 29.955 30.300 -0.027 0.000 0.858 52 R HN 0.231 nan 8.270 nan 0.000 0.435 53 L N 1.042 122.241 121.223 -0.039 0.000 2.156 53 L HA -0.138 4.199 4.340 -0.006 0.000 0.208 53 L C 1.801 178.663 176.870 -0.014 0.000 1.095 53 L CA 0.807 55.615 54.840 -0.053 0.000 0.770 53 L CB -0.393 41.631 42.059 -0.058 0.000 0.914 53 L HN 0.187 nan 8.230 nan 0.000 0.439 54 N N -0.550 118.168 118.700 0.030 0.000 2.104 54 N HA -0.157 4.579 4.740 -0.006 0.000 0.190 54 N C 1.803 177.266 175.510 -0.077 0.000 1.024 54 N CA 1.849 54.910 53.050 0.018 0.000 0.853 54 N CB -0.586 37.941 38.487 0.068 0.000 1.008 54 N HN 0.237 nan 8.380 nan 0.000 0.424 55 T N 2.100 116.625 114.554 -0.048 0.000 2.701 55 T HA -0.042 4.304 4.350 -0.006 0.000 0.263 55 T C 2.053 176.702 174.700 -0.085 0.000 1.040 55 T CA 0.550 62.617 62.100 -0.056 0.000 1.147 55 T CB -0.377 68.467 68.868 -0.040 0.000 0.865 55 T HN 0.175 nan 8.240 nan 0.000 0.426 56 L N 0.461 121.616 121.223 -0.113 0.000 2.012 56 L HA -0.086 4.250 4.340 -0.006 0.000 0.210 56 L C 2.313 179.099 176.870 -0.139 0.000 1.073 56 L CA 1.595 56.322 54.840 -0.189 0.000 0.748 56 L CB -0.335 41.540 42.059 -0.306 0.000 0.891 56 L HN 0.267 nan 8.230 nan 0.000 0.431 57 I N -0.006 120.544 120.570 -0.033 0.000 2.226 57 I HA -0.285 3.882 4.170 -0.006 0.000 0.245 57 I C 2.750 178.896 176.117 0.048 0.000 1.100 57 I CA 1.176 62.560 61.300 0.141 0.000 1.374 57 I CB -0.523 37.578 38.000 0.169 0.000 1.057 57 I HN 0.353 nan 8.210 nan 0.000 0.413 58 A N 0.514 123.282 122.820 -0.087 0.000 1.972 58 A HA -0.257 4.059 4.320 -0.006 0.000 0.219 58 A C 2.391 179.954 177.584 -0.035 0.000 1.169 58 A CA 1.881 53.868 52.037 -0.084 0.000 0.635 58 A CB -0.488 18.448 19.000 -0.107 0.000 0.810 58 A HN 0.403 nan 8.150 nan 0.000 0.446 59 K N -0.895 119.471 120.400 -0.058 0.000 2.062 59 K HA -0.105 4.212 4.320 -0.006 0.000 0.205 59 K C 1.539 178.089 176.600 -0.083 0.000 1.051 59 K CA 1.412 57.666 56.287 -0.055 0.000 0.941 59 K CB -0.016 32.448 32.500 -0.060 0.000 0.719 59 K HN 0.357 nan 8.250 nan 0.000 0.440 60 E N -0.598 119.487 120.200 -0.192 0.000 2.251 60 E HA 0.081 4.427 4.350 -0.006 0.000 0.194 60 E C -0.215 176.088 176.600 -0.495 0.000 0.964 60 E CA 0.425 56.573 56.400 -0.419 0.000 0.868 60 E CB 0.359 29.581 29.700 -0.796 0.000 0.828 60 E HN 0.098 nan 8.360 nan 0.000 0.481 61 F N 1.734 121.729 119.950 0.074 0.000 2.532 61 F HA 0.242 4.765 4.527 -0.006 0.000 0.321 61 F C 0.928 176.782 175.800 0.091 0.000 1.089 61 F CA -1.088 56.975 58.000 0.106 0.000 0.926 61 F CB 1.105 40.166 39.000 0.101 0.000 1.168 61 F HN -0.168 nan 8.300 nan 0.000 0.459 62 N N -0.454 118.424 118.700 0.296 0.000 2.200 62 N HA 0.169 4.906 4.740 -0.006 0.000 0.224 62 N C -0.543 175.095 175.510 0.213 0.000 1.179 62 N CA -0.086 53.085 53.050 0.201 0.000 0.877 62 N CB 1.069 39.639 38.487 0.138 0.000 1.072 62 N HN 0.327 nan 8.380 nan 0.000 0.519 63 S N 0.282 116.137 115.700 0.260 0.000 2.546 63 S HA 0.790 5.257 4.470 -0.006 0.000 0.274 63 S C -1.207 173.511 174.600 0.196 0.000 1.121 63 S CA -0.907 57.458 58.200 0.276 0.000 0.887 63 S CB 0.721 64.100 63.200 0.299 0.000 1.094 63 S HN 0.298 nan 8.310 nan 0.000 0.474 64 I N 0.215 120.886 120.570 0.167 0.000 2.969 64 I HA 0.798 4.964 4.170 -0.006 0.000 0.307 64 I C -1.035 175.222 176.117 0.234 0.000 1.149 64 I CA -0.676 60.697 61.300 0.121 0.000 1.008 64 I CB 2.375 40.403 38.000 0.045 0.000 1.232 64 I HN 0.456 nan 8.210 nan 0.000 0.435 65 T N 3.318 117.971 114.554 0.165 0.000 2.886 65 T HA 0.512 4.859 4.350 -0.006 0.000 0.292 65 T C -2.903 171.640 174.700 -0.262 0.000 1.012 65 T CA -1.154 60.938 62.100 -0.014 0.000 0.982 65 T CB 2.147 70.973 68.868 -0.069 0.000 1.018 65 T HN 0.505 nan 8.240 nan 0.000 0.451 66 P HA 0.243 nan 4.420 nan 0.000 0.282 66 P C 0.487 177.566 177.300 -0.368 0.000 1.262 66 P CA -0.139 62.456 63.100 -0.841 0.000 0.773 66 P CB 1.260 32.281 31.700 -1.132 0.000 0.879 67 E N 3.408 123.393 120.200 -0.358 0.000 2.106 67 E HA -0.170 4.177 4.350 -0.006 0.000 0.192 67 E C 0.690 177.317 176.600 0.045 0.000 0.984 67 E CA 1.146 57.351 56.400 -0.326 0.000 0.806 67 E CB 0.235 29.683 29.700 -0.419 0.000 0.750 67 E HN 0.388 nan 8.360 nan 0.000 0.458 68 N N -1.369 117.338 118.700 0.011 0.000 2.066 68 N HA -0.019 4.718 4.740 -0.006 0.000 0.232 68 N C 1.597 177.147 175.510 0.068 0.000 1.316 68 N CA 0.702 53.808 53.050 0.093 0.000 0.847 68 N CB 0.352 38.885 38.487 0.078 0.000 1.165 68 N HN 0.285 nan 8.380 nan 0.000 0.471 69 C N 0.313 119.617 119.300 0.006 0.000 2.472 69 C HA 0.283 4.739 4.460 -0.006 0.000 0.278 69 C C 1.917 176.956 174.990 0.081 0.000 1.447 69 C CA -0.024 59.016 59.018 0.036 0.000 1.773 69 C CB -1.300 26.457 27.740 0.030 0.000 1.793 69 C HN 0.210 nan 8.230 nan 0.000 0.544 70 M N 0.356 120.007 119.600 0.085 0.000 2.383 70 M HA 0.188 4.665 4.480 -0.006 0.000 0.247 70 M C 0.273 176.714 176.300 0.235 0.000 1.117 70 M CA 0.182 55.603 55.300 0.200 0.000 0.995 70 M CB -0.016 32.721 32.600 0.229 0.000 1.480 70 M HN 0.276 nan 8.290 nan 0.000 0.485 71 K N 0.726 121.238 120.400 0.188 0.000 2.326 71 K HA -0.074 4.243 4.320 -0.006 0.000 0.275 71 K C 0.610 177.362 176.600 0.253 0.000 1.018 71 K CA -0.349 56.078 56.287 0.233 0.000 0.962 71 K CB 0.974 33.611 32.500 0.228 0.000 0.953 71 K HN 0.205 nan 8.250 nan 0.000 0.475 72 W N 3.147 124.493 121.300 0.076 0.000 2.302 72 W HA -0.166 4.490 4.660 -0.006 0.000 0.320 72 W C 1.389 177.826 176.519 -0.137 0.000 1.241 72 W CA 2.437 59.753 57.345 -0.048 0.000 1.264 72 W CB -0.663 28.663 29.460 -0.223 0.000 1.154 72 W HN 0.794 nan 8.180 nan 0.000 0.483 73 G N -0.447 108.417 108.800 0.107 0.000 2.744 73 G HA2 0.009 3.966 3.960 -0.006 0.000 0.211 73 G HA3 0.009 3.966 3.960 -0.006 0.000 0.211 73 G C 1.276 176.127 174.900 -0.083 0.000 1.143 73 G CA 0.949 45.884 45.100 -0.274 0.000 0.788 73 G HN 0.213 nan 8.290 nan 0.000 0.534 74 V N -0.045 119.883 119.914 0.023 0.000 2.672 74 V HA 0.102 4.218 4.120 -0.006 0.000 0.242 74 V C 2.345 178.456 176.094 0.028 0.000 1.059 74 V CA 0.588 62.911 62.300 0.038 0.000 1.081 74 V CB -0.016 31.840 31.823 0.056 0.000 0.752 74 V HN 0.307 nan 8.190 nan 0.000 0.472 75 L N 0.423 121.651 121.223 0.008 0.000 2.141 75 L HA 0.065 4.402 4.340 -0.006 0.000 0.209 75 L C 1.185 177.930 176.870 -0.208 0.000 1.094 75 L CA 1.686 56.468 54.840 -0.096 0.000 0.763 75 L CB -0.300 41.696 42.059 -0.106 0.000 0.908 75 L HN 0.241 nan 8.230 nan 0.000 0.437 76 R N -0.040 120.360 120.500 -0.166 0.000 2.803 76 R HA 0.366 4.703 4.340 -0.006 0.000 0.276 76 R C -0.786 175.542 176.300 0.046 0.000 0.978 76 R CA -0.663 55.291 56.100 -0.244 0.000 0.939 76 R CB 1.233 31.226 30.300 -0.511 0.000 1.179 76 R HN 0.124 nan 8.270 nan 0.000 0.472 77 D N 0.766 121.121 120.400 -0.076 0.000 2.451 77 D HA 0.179 4.815 4.640 -0.006 0.000 0.259 77 D C 0.680 176.688 176.300 -0.487 0.000 1.201 77 D CA -0.623 53.286 54.000 -0.151 0.000 1.028 77 D CB 0.554 41.279 40.800 -0.124 0.000 1.095 77 D HN 0.444 nan 8.370 nan 0.000 0.539 78 A N -0.888 121.481 122.820 -0.751 0.000 2.121 78 A HA -0.138 4.179 4.320 -0.006 0.000 0.218 78 A C 1.765 179.148 177.584 -0.335 0.000 1.154 78 A CA 0.984 52.551 52.037 -0.783 0.000 0.679 78 A CB -0.690 17.980 19.000 -0.549 0.000 0.795 78 A HN 0.589 nan 8.150 nan 0.000 0.458 79 Q N -1.525 118.137 119.800 -0.230 0.000 2.320 79 Q HA 0.275 4.611 4.340 -0.006 0.000 0.201 79 Q C 1.049 176.995 176.000 -0.090 0.000 0.910 79 Q CA 0.297 56.025 55.803 -0.126 0.000 0.946 79 Q CB 0.229 28.916 28.738 -0.085 0.000 1.062 79 Q HN 0.808 nan 8.270 nan 0.000 0.503 80 G N 1.046 109.772 108.800 -0.122 0.000 2.159 80 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.256 80 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.256 80 G C -0.070 174.700 174.900 -0.216 0.000 0.977 80 G CA -0.139 44.882 45.100 -0.130 0.000 0.652 80 G HN 0.343 nan 8.290 nan 0.000 0.531 81 Q N -1.015 118.703 119.800 -0.137 0.000 2.327 81 Q HA 0.493 4.830 4.340 -0.006 0.000 0.254 81 Q C -0.339 175.585 176.000 -0.126 0.000 0.952 81 Q CA -0.276 55.511 55.803 -0.028 0.000 0.884 81 Q CB 0.706 29.450 28.738 0.011 0.000 1.224 81 Q HN 0.418 nan 8.270 nan 0.000 0.422 82 W N 1.610 122.827 121.300 -0.138 0.000 2.551 82 W HA 0.391 5.047 4.660 -0.006 0.000 0.330 82 W C 0.077 176.399 176.519 -0.329 0.000 1.063 82 W CA -0.527 56.617 57.345 -0.336 0.000 1.222 82 W CB 0.980 30.158 29.460 -0.469 0.000 1.349 82 W HN 0.439 nan 8.180 nan 0.000 0.536 83 N N 1.881 120.463 118.700 -0.197 0.000 2.549 83 N HA 0.138 4.875 4.740 -0.006 0.000 0.281 83 N C -0.755 174.686 175.510 -0.115 0.000 1.084 83 N CA -0.785 52.213 53.050 -0.086 0.000 0.862 83 N CB 0.622 39.104 38.487 -0.008 0.000 1.333 83 N HN 0.592 nan 8.380 nan 0.000 0.523 84 W N 2.843 124.245 121.300 0.168 0.000 3.256 84 W HA 0.246 4.902 4.660 -0.006 0.000 0.269 84 W C 2.031 178.645 176.519 0.158 0.000 1.310 84 W CA -0.397 57.052 57.345 0.173 0.000 1.673 84 W CB 0.492 30.029 29.460 0.130 0.000 1.115 84 W HN 0.531 nan 8.180 nan 0.000 0.686 85 K N 0.922 121.495 120.400 0.288 0.000 2.020 85 K HA -0.231 4.085 4.320 -0.006 0.000 0.212 85 K C 1.295 178.022 176.600 0.212 0.000 1.050 85 K CA 2.227 58.646 56.287 0.219 0.000 0.929 85 K CB -0.185 32.403 32.500 0.146 0.000 0.714 85 K HN 0.008 nan 8.250 nan 0.000 0.443 86 D N -0.182 120.331 120.400 0.188 0.000 2.162 86 D HA -0.050 4.586 4.640 -0.006 0.000 0.203 86 D C 1.812 178.244 176.300 0.219 0.000 0.967 86 D CA 1.129 55.228 54.000 0.165 0.000 0.840 86 D CB -0.099 40.768 40.800 0.111 0.000 0.972 86 D HN 0.376 nan 8.370 nan 0.000 0.482 87 A N 1.284 124.281 122.820 0.296 0.000 1.898 87 A HA -0.181 4.136 4.320 -0.006 0.000 0.216 87 A C 1.837 179.647 177.584 0.376 0.000 1.181 87 A CA 1.561 53.822 52.037 0.373 0.000 0.620 87 A CB -0.370 19.003 19.000 0.622 0.000 0.819 87 A HN -0.012 nan 8.150 nan 0.000 0.442 88 D N 0.049 120.713 120.400 0.439 0.000 2.144 88 D HA -0.046 4.590 4.640 -0.006 0.000 0.199 88 D C 2.195 178.611 176.300 0.193 0.000 0.984 88 D CA 1.477 55.666 54.000 0.315 0.000 0.834 88 D CB -0.351 40.620 40.800 0.285 0.000 0.955 88 D HN 0.416 nan 8.370 nan 0.000 0.465 89 A N 0.060 122.998 122.820 0.197 0.000 1.933 89 A HA -0.153 4.164 4.320 -0.006 0.000 0.218 89 A C 2.106 179.787 177.584 0.161 0.000 1.175 89 A CA 0.934 53.065 52.037 0.157 0.000 0.628 89 A CB -0.964 18.120 19.000 0.141 0.000 0.814 89 A HN 0.290 nan 8.150 nan 0.000 0.444 90 F N 0.714 120.680 119.950 0.026 0.000 2.102 90 F HA -0.163 4.361 4.527 -0.006 0.000 0.298 90 F C 2.159 177.951 175.800 -0.014 0.000 1.105 90 F CA 2.114 60.102 58.000 -0.020 0.000 1.239 90 F CB -0.197 38.757 39.000 -0.076 0.000 0.991 90 F HN 0.027 nan 8.300 nan 0.000 0.474 91 V N 0.488 120.416 119.914 0.023 0.000 2.427 91 V HA -0.241 3.876 4.120 -0.006 0.000 0.248 91 V C 2.705 178.733 176.094 -0.111 0.000 1.051 91 V CA 1.543 63.753 62.300 -0.151 0.000 1.048 91 V CB -1.460 30.162 31.823 -0.335 0.000 0.666 91 V HN 0.495 nan 8.190 nan 0.000 0.456 92 A N -0.443 122.362 122.820 -0.025 0.000 1.933 92 A HA -0.222 4.095 4.320 -0.006 0.000 0.218 92 A C 2.098 179.666 177.584 -0.027 0.000 1.175 92 A CA 1.874 53.901 52.037 -0.016 0.000 0.628 92 A CB -0.658 18.359 19.000 0.028 0.000 0.814 92 A HN 0.519 nan 8.150 nan 0.000 0.444 93 F N 0.984 120.846 119.950 -0.146 0.000 2.113 93 F HA -0.001 4.522 4.527 -0.006 0.000 0.297 93 F C 2.340 178.069 175.800 -0.119 0.000 1.103 93 F CA 1.669 59.608 58.000 -0.103 0.000 1.248 93 F CB -0.609 38.309 39.000 -0.138 0.000 0.999 93 F HN 0.212 nan 8.300 nan 0.000 0.475 94 G N -1.176 107.579 108.800 -0.075 0.000 2.408 94 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.217 94 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.217 94 G C 1.614 176.438 174.900 -0.126 0.000 1.150 94 G CA 1.292 46.314 45.100 -0.131 0.000 0.776 94 G HN 0.385 nan 8.290 nan 0.000 0.542 95 T N 0.656 115.128 114.554 -0.137 0.000 2.777 95 T HA -0.079 4.268 4.350 -0.006 0.000 0.266 95 T C 2.338 176.933 174.700 -0.175 0.000 1.040 95 T CA 1.570 63.596 62.100 -0.124 0.000 1.141 95 T CB -0.103 68.706 68.868 -0.098 0.000 0.868 95 T HN 0.287 nan 8.240 nan 0.000 0.444 96 K N 1.187 121.427 120.400 -0.266 0.000 2.057 96 K HA -0.117 4.199 4.320 -0.006 0.000 0.207 96 K C 1.683 177.953 176.600 -0.551 0.000 1.049 96 K CA 1.524 57.548 56.287 -0.437 0.000 0.931 96 K CB -0.407 31.720 32.500 -0.621 0.000 0.714 96 K HN 0.459 nan 8.250 nan 0.000 0.440 97 H N -0.434 118.457 119.070 -0.298 0.000 2.529 97 H HA 0.127 4.679 4.556 -0.006 0.000 0.277 97 H C 0.007 175.252 175.328 -0.137 0.000 1.004 97 H CA 0.296 56.193 56.048 -0.251 0.000 1.167 97 H CB -0.147 29.386 29.762 -0.383 0.000 1.445 97 H HN 0.238 nan 8.280 nan 0.000 0.554 98 N N 1.166 119.838 118.700 -0.047 0.000 2.705 98 N HA -0.188 4.548 4.740 -0.006 0.000 0.255 98 N C -1.067 174.459 175.510 0.027 0.000 1.008 98 N CA 0.192 53.232 53.050 -0.017 0.000 0.742 98 N CB -1.623 36.856 38.487 -0.013 0.000 0.906 98 N HN 0.353 nan 8.380 nan 0.000 0.541 99 L N 1.002 122.241 121.223 0.028 0.000 2.322 99 L HA 0.312 4.649 4.340 -0.006 0.000 0.279 99 L C 1.129 178.049 176.870 0.083 0.000 1.036 99 L CA -1.017 53.868 54.840 0.075 0.000 0.807 99 L CB 1.311 43.416 42.059 0.077 0.000 1.226 99 L HN 0.311 nan 8.230 nan 0.000 0.433 100 H N 4.375 123.462 119.070 0.030 0.000 2.964 100 H HA 0.190 4.743 4.556 -0.006 0.000 0.328 100 H C -1.142 174.200 175.328 0.023 0.000 1.030 100 H CA 0.425 56.488 56.048 0.026 0.000 1.445 100 H CB 0.793 30.584 29.762 0.048 0.000 1.449 100 H HN 0.503 nan 8.280 nan 0.000 0.581 101 M N 5.469 124.845 119.600 -0.374 0.000 2.321 101 M HA 0.235 4.712 4.480 -0.006 0.000 0.315 101 M C -0.950 175.137 176.300 -0.355 0.000 1.052 101 M CA -1.033 54.143 55.300 -0.206 0.000 0.936 101 M CB 2.454 34.986 32.600 -0.114 0.000 1.639 101 M HN 0.215 nan 8.290 nan 0.000 0.433 102 V N 2.349 122.153 119.914 -0.184 0.000 2.357 102 V HA 0.513 4.630 4.120 -0.006 0.000 0.284 102 V C 0.565 176.419 176.094 -0.400 0.000 1.018 102 V CA -0.782 61.365 62.300 -0.255 0.000 0.841 102 V CB 1.389 33.164 31.823 -0.079 0.000 0.991 102 V HN 1.002 nan 8.190 nan 0.000 0.437 103 G N 2.493 110.782 108.800 -0.851 0.000 2.406 103 G HA2 0.398 4.355 3.960 -0.006 0.000 0.251 103 G HA3 0.398 4.355 3.960 -0.006 0.000 0.251 103 G C -0.709 173.883 174.900 -0.512 0.000 1.271 103 G CA 0.117 44.391 45.100 -1.376 0.000 0.859 103 G HN 0.908 nan 8.290 nan 0.000 0.540 104 H N -0.283 118.632 119.070 -0.259 0.000 3.018 104 H HA 0.585 5.137 4.556 -0.006 0.000 0.334 104 H C -0.756 174.673 175.328 0.169 0.000 0.983 104 H CA -0.279 55.775 56.048 0.009 0.000 1.363 104 H CB 2.004 31.730 29.762 -0.060 0.000 1.668 104 H HN 0.652 nan 8.280 nan 0.000 0.513 105 T N 4.788 119.297 114.554 -0.075 0.000 2.916 105 T HA 0.281 4.628 4.350 -0.006 0.000 0.305 105 T C 0.731 175.533 174.700 0.170 0.000 1.119 105 T CA -0.694 61.400 62.100 -0.011 0.000 1.008 105 T CB 1.121 69.670 68.868 -0.531 0.000 1.129 105 T HN 0.565 nan 8.240 nan 0.000 0.480 106 L N 2.743 124.019 121.223 0.087 0.000 2.023 106 L HA 0.279 4.615 4.340 -0.006 0.000 0.205 106 L C 0.398 177.376 176.870 0.179 0.000 1.073 106 L CA 0.716 55.566 54.840 0.017 0.000 0.745 106 L CB 0.043 41.929 42.059 -0.288 0.000 0.900 106 L HN 0.381 nan 8.230 nan 0.000 0.435 107 V N -0.887 119.064 119.914 0.062 0.000 2.409 107 V HA 0.337 4.453 4.120 -0.006 0.000 0.290 107 V C -1.346 174.855 176.094 0.179 0.000 1.017 107 V CA -0.517 61.782 62.300 -0.001 0.000 0.841 107 V CB 1.805 33.448 31.823 -0.300 0.000 1.003 107 V HN 0.256 nan 8.190 nan 0.000 0.426 108 W N 5.324 126.702 121.300 0.130 0.000 3.213 108 W HA 0.472 5.128 4.660 -0.006 0.000 0.318 108 W C 0.809 177.531 176.519 0.339 0.000 1.248 108 W CA -0.941 56.501 57.345 0.161 0.000 1.187 108 W CB 1.338 30.797 29.460 -0.002 0.000 1.403 108 W HN 0.745 nan 8.180 nan 0.000 0.556 109 H N 0.834 119.943 119.070 0.064 0.000 2.551 109 H HA 0.219 4.772 4.556 -0.006 0.000 0.266 109 H C -0.035 174.968 175.328 -0.542 0.000 0.977 109 H CA 0.671 56.609 56.048 -0.183 0.000 1.163 109 H CB 0.287 29.931 29.762 -0.196 0.000 1.381 109 H HN 0.075 nan 8.280 nan 0.000 0.581 110 S N 0.259 114.955 115.700 -1.673 0.000 2.638 110 S HA 0.205 4.672 4.470 -0.006 0.000 0.298 110 S C -0.197 173.808 174.600 -0.992 0.000 1.111 110 S CA -0.518 56.793 58.200 -1.482 0.000 1.027 110 S CB 0.948 62.883 63.200 -2.107 0.000 1.064 110 S HN 0.524 nan 8.310 nan 0.000 0.525 111 Q N 0.487 119.942 119.800 -0.575 0.000 2.452 111 Q HA -0.192 4.144 4.340 -0.006 0.000 0.318 111 Q C -0.771 175.069 176.000 -0.266 0.000 1.386 111 Q CA 0.860 56.477 55.803 -0.311 0.000 0.872 111 Q CB -1.439 27.213 28.738 -0.143 0.000 1.151 111 Q HN 0.604 nan 8.270 nan 0.000 0.417 112 I N -0.375 119.993 120.570 -0.335 0.000 2.692 112 I HA 0.262 4.428 4.170 -0.006 0.000 0.293 112 I C -0.132 175.749 176.117 -0.392 0.000 1.200 112 I CA -1.008 60.053 61.300 -0.399 0.000 1.036 112 I CB 1.229 39.040 38.000 -0.315 0.000 1.258 112 I HN 0.108 nan 8.210 nan 0.000 0.421 113 H N 5.807 124.718 119.070 -0.264 0.000 2.928 113 H HA 0.039 4.592 4.556 -0.006 0.000 0.338 113 H C 0.007 175.222 175.328 -0.190 0.000 1.047 113 H CA 0.129 56.058 56.048 -0.198 0.000 1.435 113 H CB 0.922 30.565 29.762 -0.197 0.000 1.428 113 H HN 0.608 nan 8.280 nan 0.000 0.590 114 D N 2.625 123.046 120.400 0.035 0.000 2.218 114 D HA -0.120 4.516 4.640 -0.006 0.000 0.204 114 D C 1.521 177.788 176.300 -0.055 0.000 0.976 114 D CA 0.977 55.004 54.000 0.044 0.000 0.853 114 D CB 0.092 40.895 40.800 0.005 0.000 0.939 114 D HN 0.607 nan 8.370 nan 0.000 0.481 115 E N -0.276 119.867 120.200 -0.096 0.000 2.267 115 E HA -0.106 4.240 4.350 -0.006 0.000 0.197 115 E C 2.093 178.528 176.600 -0.275 0.000 0.998 115 E CA 0.174 56.481 56.400 -0.154 0.000 0.830 115 E CB -0.028 29.585 29.700 -0.144 0.000 0.751 115 E HN 0.132 nan 8.360 nan 0.000 0.491 116 V N -0.202 119.410 119.914 -0.502 0.000 2.515 116 V HA -0.206 3.910 4.120 -0.006 0.000 0.250 116 V C 1.269 176.795 176.094 -0.946 0.000 1.058 116 V CA 1.585 63.351 62.300 -0.891 0.000 1.064 116 V CB -0.324 30.503 31.823 -1.661 0.000 0.675 116 V HN 0.264 nan 8.190 nan 0.000 0.461 117 F N -0.638 119.092 119.950 -0.367 0.000 2.694 117 F HA 0.352 4.876 4.527 -0.006 0.000 0.292 117 F C 1.041 176.750 175.800 -0.152 0.000 1.121 117 F CA -0.115 57.686 58.000 -0.332 0.000 1.352 117 F CB 0.242 38.984 39.000 -0.429 0.000 1.107 117 F HN -0.038 nan 8.300 nan 0.000 0.597 118 K N 0.709 121.098 120.400 -0.018 0.000 2.371 118 K HA 0.301 4.617 4.320 -0.006 0.000 0.251 118 K C -0.673 175.887 176.600 -0.066 0.000 0.934 118 K CA -0.964 55.303 56.287 -0.034 0.000 0.798 118 K CB 1.631 34.064 32.500 -0.113 0.000 1.204 118 K HN -0.180 nan 8.250 nan 0.000 0.427 119 N N 0.643 119.309 118.700 -0.057 0.000 2.399 119 N HA 0.004 4.741 4.740 -0.006 0.000 0.250 119 N C 0.909 176.376 175.510 -0.071 0.000 1.272 119 N CA 0.107 53.122 53.050 -0.059 0.000 0.928 119 N CB 0.825 39.284 38.487 -0.047 0.000 1.158 119 N HN 0.742 nan 8.380 nan 0.000 0.463 120 A N 0.605 123.388 122.820 -0.062 0.000 2.024 120 A HA -0.206 4.111 4.320 -0.006 0.000 0.220 120 A C 1.258 178.805 177.584 -0.062 0.000 1.164 120 A CA 1.815 53.816 52.037 -0.060 0.000 0.643 120 A CB -0.433 18.537 19.000 -0.050 0.000 0.806 120 A HN 0.781 nan 8.150 nan 0.000 0.451 121 D N -2.528 117.835 120.400 -0.063 0.000 2.349 121 D HA 0.269 4.906 4.640 -0.006 0.000 0.224 121 D C 1.208 177.455 176.300 -0.089 0.000 1.029 121 D CA 1.078 55.039 54.000 -0.066 0.000 0.879 121 D CB -0.428 40.339 40.800 -0.055 0.000 0.906 121 D HN 0.748 nan 8.370 nan 0.000 0.528 122 G N -0.008 108.726 108.800 -0.110 0.000 2.232 122 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.226 122 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.226 122 G C 0.424 175.186 174.900 -0.230 0.000 0.996 122 G CA 0.244 45.247 45.100 -0.162 0.000 0.626 122 G HN 0.829 nan 8.290 nan 0.000 0.509 123 S N 0.406 116.006 115.700 -0.168 0.000 2.576 123 S HA 0.607 5.074 4.470 -0.006 0.000 0.276 123 S C 0.113 174.647 174.600 -0.111 0.000 1.339 123 S CA -0.549 57.552 58.200 -0.165 0.000 1.039 123 S CB 1.114 64.265 63.200 -0.082 0.000 0.902 123 S HN 0.385 nan 8.310 nan 0.000 0.516 124 Y N 1.734 121.984 120.300 -0.083 0.000 2.346 124 Y HA 0.349 4.895 4.550 -0.005 0.000 0.330 124 Y C 0.961 176.825 175.900 -0.059 0.000 1.178 124 Y CA -1.723 56.326 58.100 -0.085 0.000 1.331 124 Y CB 0.295 38.711 38.460 -0.074 0.000 1.253 124 Y HN 0.719 nan 8.280 nan 0.000 0.529 125 I N 0.131 120.776 120.570 0.124 0.000 3.138 125 I HA 0.372 4.539 4.170 -0.006 0.000 0.288 125 I C 0.486 176.625 176.117 0.037 0.000 1.148 125 I CA -0.802 60.526 61.300 0.046 0.000 1.315 125 I CB 0.790 38.791 38.000 0.001 0.000 1.426 125 I HN 0.582 nan 8.210 nan 0.000 0.615 126 S N 2.574 118.289 115.700 0.025 0.000 2.589 126 S HA 0.097 4.564 4.470 -0.006 0.000 0.265 126 S C 0.926 175.539 174.600 0.021 0.000 1.342 126 S CA -0.270 57.944 58.200 0.022 0.000 1.005 126 S CB 1.211 64.425 63.200 0.024 0.000 0.909 126 S HN 0.900 nan 8.310 nan 0.000 0.555 127 K N 1.065 121.478 120.400 0.022 0.000 2.063 127 K HA -0.168 4.149 4.320 -0.006 0.000 0.208 127 K C 2.251 178.891 176.600 0.067 0.000 1.048 127 K CA 1.455 57.768 56.287 0.044 0.000 0.928 127 K CB -0.893 31.630 32.500 0.039 0.000 0.713 127 K HN 0.791 nan 8.250 nan 0.000 0.442 128 A N 0.821 123.674 122.820 0.054 0.000 1.933 128 A HA -0.101 4.215 4.320 -0.006 0.000 0.218 128 A C 2.284 179.907 177.584 0.064 0.000 1.175 128 A CA 1.864 53.937 52.037 0.060 0.000 0.628 128 A CB -0.712 18.315 19.000 0.045 0.000 0.814 128 A HN 0.489 nan 8.150 nan 0.000 0.444 129 A N -0.804 122.046 122.820 0.050 0.000 1.930 129 A HA 0.052 4.368 4.320 -0.006 0.000 0.217 129 A C 2.090 179.708 177.584 0.056 0.000 1.175 129 A CA 1.608 53.671 52.037 0.044 0.000 0.627 129 A CB -0.502 18.511 19.000 0.022 0.000 0.815 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 L N -0.325 120.932 121.223 0.058 0.000 2.056 130 L HA -0.128 4.208 4.340 -0.006 0.000 0.207 130 L C 2.482 179.472 176.870 0.201 0.000 1.078 130 L CA 2.565 57.456 54.840 0.084 0.000 0.749 130 L CB -0.813 41.293 42.059 0.077 0.000 0.901 130 L HN 0.520 nan 8.230 nan 0.000 0.433 131 Q N 0.173 120.085 119.800 0.186 0.000 2.112 131 Q HA -0.295 4.042 4.340 -0.006 0.000 0.206 131 Q C 2.336 178.445 176.000 0.182 0.000 0.987 131 Q CA 2.352 58.275 55.803 0.201 0.000 0.858 131 Q CB -0.343 28.485 28.738 0.152 0.000 0.905 131 Q HN 0.510 nan 8.270 nan 0.000 0.420 132 K N -0.249 120.236 120.400 0.142 0.000 2.057 132 K HA -0.169 4.147 4.320 -0.006 0.000 0.207 132 K C 1.915 178.615 176.600 0.166 0.000 1.049 132 K CA 1.519 57.883 56.287 0.128 0.000 0.931 132 K CB 0.005 32.561 32.500 0.094 0.000 0.714 132 K HN 0.169 nan 8.250 nan 0.000 0.440 133 K N 0.284 120.803 120.400 0.198 0.000 2.057 133 K HA -0.141 4.176 4.320 -0.006 0.000 0.206 133 K C 2.197 179.041 176.600 0.408 0.000 1.050 133 K CA 1.568 58.024 56.287 0.281 0.000 0.935 133 K CB -0.153 32.501 32.500 0.256 0.000 0.715 133 K HN 0.247 nan 8.250 nan 0.000 0.439 134 M N 1.412 121.277 119.600 0.442 0.000 2.117 134 M HA -0.222 4.255 4.480 -0.006 0.000 0.262 134 M C 1.638 178.092 176.300 0.257 0.000 1.065 134 M CA 1.765 57.336 55.300 0.452 0.000 1.114 134 M CB 0.004 32.843 32.600 0.398 0.000 1.361 134 M HN 0.110 nan 8.290 nan 0.000 0.408 135 E N -0.007 120.307 120.200 0.190 0.000 2.051 135 E HA -0.282 4.065 4.350 -0.006 0.000 0.192 135 E C 1.879 178.537 176.600 0.097 0.000 0.991 135 E CA 1.801 58.268 56.400 0.112 0.000 0.799 135 E CB -0.243 29.514 29.700 0.095 0.000 0.748 135 E HN 0.635 nan 8.360 nan 0.000 0.449 136 E N 0.060 120.342 120.200 0.136 0.000 2.077 136 E HA -0.263 4.084 4.350 -0.006 0.000 0.193 136 E C 2.062 178.754 176.600 0.153 0.000 0.989 136 E CA 1.251 57.732 56.400 0.134 0.000 0.800 136 E CB -0.038 29.769 29.700 0.179 0.000 0.746 136 E HN 0.261 nan 8.360 nan 0.000 0.452 137 H N 0.135 119.223 119.070 0.030 0.000 2.326 137 H HA -0.044 4.508 4.556 -0.006 0.000 0.301 137 H C 1.967 177.268 175.328 -0.046 0.000 1.081 137 H CA 2.175 58.167 56.048 -0.092 0.000 1.334 137 H CB -0.075 29.278 29.762 -0.682 0.000 1.385 137 H HN 0.178 nan 8.280 nan 0.000 0.504 138 I N -0.528 120.017 120.570 -0.042 0.000 2.252 138 I HA -0.243 3.924 4.170 -0.006 0.000 0.245 138 I C 2.200 178.205 176.117 -0.186 0.000 1.102 138 I CA 1.515 62.708 61.300 -0.178 0.000 1.385 138 I CB -0.373 37.544 38.000 -0.138 0.000 1.064 138 I HN 0.316 nan 8.210 nan 0.000 0.414 139 T N 0.156 114.646 114.554 -0.106 0.000 2.720 139 T HA -0.179 4.168 4.350 -0.006 0.000 0.268 139 T C 1.899 176.501 174.700 -0.163 0.000 1.037 139 T CA 2.122 64.156 62.100 -0.110 0.000 1.144 139 T CB -0.370 68.460 68.868 -0.063 0.000 0.864 139 T HN 0.374 nan 8.240 nan 0.000 0.444 140 T N 2.096 116.536 114.554 -0.190 0.000 2.701 140 T HA 0.006 4.352 4.350 -0.006 0.000 0.263 140 T C 1.882 176.391 174.700 -0.318 0.000 1.040 140 T CA 0.881 62.785 62.100 -0.326 0.000 1.147 140 T CB -0.421 68.127 68.868 -0.533 0.000 0.865 140 T HN 0.112 nan 8.240 nan 0.000 0.426 141 L N 1.475 122.567 121.223 -0.218 0.000 2.023 141 L HA 0.286 4.622 4.340 -0.006 0.000 0.205 141 L C 2.592 179.433 176.870 -0.049 0.000 1.073 141 L CA 1.922 56.738 54.840 -0.041 0.000 0.745 141 L CB -1.239 40.776 42.059 -0.074 0.000 0.900 141 L HN 0.207 nan 8.230 nan 0.000 0.435 142 A N -0.579 122.128 122.820 -0.189 0.000 2.015 142 A HA -0.007 4.309 4.320 -0.006 0.000 0.219 142 A C 2.260 179.833 177.584 -0.018 0.000 1.163 142 A CA 1.358 53.343 52.037 -0.088 0.000 0.646 142 A CB -1.464 17.319 19.000 -0.363 0.000 0.806 142 A HN 0.559 nan 8.150 nan 0.000 0.448 143 G N -0.667 108.054 108.800 -0.131 0.000 2.403 143 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.216 143 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.216 143 G C 1.693 176.476 174.900 -0.196 0.000 1.154 143 G CA 0.844 45.861 45.100 -0.139 0.000 0.784 143 G HN 0.538 nan 8.290 nan 0.000 0.538 144 R N -0.828 119.448 120.500 -0.374 0.000 2.091 144 R HA -0.117 4.219 4.340 -0.006 0.000 0.238 144 R C 1.146 177.200 176.300 -0.410 0.000 1.136 144 R CA 1.303 57.031 56.100 -0.619 0.000 0.959 144 R CB -0.220 29.339 30.300 -1.236 0.000 0.856 144 R HN 0.446 nan 8.270 nan 0.000 0.437 145 Y N 0.377 120.665 120.300 -0.020 0.000 2.607 145 Y HA 0.243 4.790 4.550 -0.006 0.000 0.266 145 Y C -0.046 175.893 175.900 0.066 0.000 1.178 145 Y CA -0.794 57.328 58.100 0.036 0.000 1.226 145 Y CB -0.216 38.315 38.460 0.118 0.000 1.144 145 Y HN -0.089 nan 8.280 nan 0.000 0.528 146 K N 0.886 121.375 120.400 0.149 0.000 2.491 146 K HA 0.147 4.463 4.320 -0.006 0.000 0.279 146 K C 1.319 177.971 176.600 0.087 0.000 1.026 146 K CA 1.378 57.733 56.287 0.114 0.000 1.070 146 K CB -0.133 32.393 32.500 0.043 0.000 0.887 146 K HN 0.618 nan 8.250 nan 0.000 0.481 147 G N 3.920 112.771 108.800 0.085 0.000 2.234 147 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.260 147 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.260 147 G C 0.809 175.731 174.900 0.036 0.000 0.987 147 G CA 0.703 45.834 45.100 0.050 0.000 0.625 147 G HN 0.725 nan 8.290 nan 0.000 0.532 148 K N -0.469 119.964 120.400 0.054 0.000 2.141 148 K HA 0.354 4.670 4.320 -0.006 0.000 0.202 148 K C 1.078 177.655 176.600 -0.038 0.000 1.045 148 K CA 0.286 56.583 56.287 0.016 0.000 0.971 148 K CB 0.197 32.724 32.500 0.045 0.000 0.795 148 K HN 0.342 nan 8.250 nan 0.000 0.459 149 L N 1.335 122.541 121.223 -0.029 0.000 2.290 149 L HA 0.173 4.510 4.340 -0.006 0.000 0.284 149 L C 1.102 177.895 176.870 -0.129 0.000 1.078 149 L CA -0.498 54.251 54.840 -0.152 0.000 0.815 149 L CB 1.434 43.336 42.059 -0.262 0.000 1.162 149 L HN 0.172 nan 8.230 nan 0.000 0.435 150 A N 3.337 126.023 122.820 -0.225 0.000 2.016 150 A HA 0.393 4.709 4.320 -0.006 0.000 0.217 150 A C 0.935 178.495 177.584 -0.041 0.000 1.162 150 A CA 1.218 53.170 52.037 -0.141 0.000 0.662 150 A CB -0.002 18.855 19.000 -0.239 0.000 0.812 150 A HN 0.747 nan 8.150 nan 0.000 0.450 151 A N -2.783 119.955 122.820 -0.137 0.000 2.556 151 A HA 0.612 4.928 4.320 -0.006 0.000 0.294 151 A C -1.824 175.670 177.584 -0.150 0.000 1.091 151 A CA -0.484 51.564 52.037 0.017 0.000 0.704 151 A CB 0.659 19.720 19.000 0.102 0.000 1.300 151 A HN 0.398 nan 8.150 nan 0.000 0.406 152 W N 0.527 121.841 121.300 0.024 0.000 2.839 152 W HA 0.430 5.086 4.660 -0.007 0.000 0.334 152 W C -1.146 175.330 176.519 -0.070 0.000 1.064 152 W CA -0.165 57.167 57.345 -0.023 0.000 1.236 152 W CB 2.069 31.499 29.460 -0.049 0.000 1.405 152 W HN 0.600 nan 8.180 nan 0.000 0.478 153 D N 3.013 123.549 120.400 0.226 0.000 2.383 153 D HA 0.067 4.703 4.640 -0.006 0.000 0.245 153 D C 0.996 177.336 176.300 0.068 0.000 1.263 153 D CA 0.298 54.350 54.000 0.087 0.000 0.936 153 D CB 1.356 42.195 40.800 0.065 0.000 1.053 153 D HN 0.097 nan 8.370 nan 0.000 0.507 154 V N 2.282 122.104 119.914 -0.154 0.000 2.346 154 V HA -0.065 4.051 4.120 -0.006 0.000 0.244 154 V C 0.988 176.867 176.094 -0.358 0.000 1.037 154 V CA 0.886 62.927 62.300 -0.432 0.000 1.029 154 V CB 0.239 31.375 31.823 -1.145 0.000 0.663 154 V HN 0.273 nan 8.190 nan 0.000 0.454 155 V N 0.809 120.571 119.914 -0.253 0.000 2.588 155 V HA 0.492 4.608 4.120 -0.006 0.000 0.304 155 V C -0.867 175.159 176.094 -0.114 0.000 1.042 155 V CA -0.733 61.552 62.300 -0.025 0.000 0.877 155 V CB 1.826 33.769 31.823 0.201 0.000 0.996 155 V HN 0.412 nan 8.190 nan 0.000 0.425 156 N N 2.404 121.035 118.700 -0.115 0.000 2.372 156 N HA 0.401 5.137 4.740 -0.006 0.000 0.285 156 N C -0.324 175.195 175.510 0.014 0.000 1.008 156 N CA -0.395 52.449 53.050 -0.345 0.000 0.880 156 N CB 1.149 39.140 38.487 -0.827 0.000 1.239 156 N HN 0.762 nan 8.380 nan 0.000 0.484 157 E N 1.059 121.217 120.200 -0.071 0.000 2.287 157 E HA -0.228 4.118 4.350 -0.006 0.000 0.229 157 E C -0.272 176.538 176.600 0.349 0.000 1.194 157 E CA 0.567 57.100 56.400 0.222 0.000 0.704 157 E CB -1.433 28.605 29.700 0.562 0.000 1.216 157 E HN 0.600 nan 8.360 nan 0.000 0.381 158 A N -0.092 122.958 122.820 0.383 0.000 2.178 158 A HA 0.212 4.528 4.320 -0.006 0.000 0.211 158 A C 0.869 178.528 177.584 0.124 0.000 1.157 158 A CA 0.299 52.547 52.037 0.353 0.000 0.780 158 A CB 0.777 20.026 19.000 0.415 0.000 0.828 158 A HN 0.118 nan 8.150 nan 0.000 0.476 159 V N 0.589 120.555 119.914 0.087 0.000 2.427 159 V HA 0.541 4.658 4.120 -0.006 0.000 0.286 159 V C 0.993 177.047 176.094 -0.066 0.000 1.034 159 V CA -0.428 61.854 62.300 -0.029 0.000 0.893 159 V CB 1.047 32.854 31.823 -0.026 0.000 0.982 159 V HN 0.383 nan 8.190 nan 0.000 0.452 160 G N 2.057 110.806 108.800 -0.084 0.000 2.572 160 G HA2 0.187 4.144 3.960 -0.006 0.000 0.261 160 G HA3 0.187 4.144 3.960 -0.006 0.000 0.261 160 G C 0.446 175.315 174.900 -0.050 0.000 1.197 160 G CA -0.313 44.747 45.100 -0.067 0.000 0.870 160 G HN 0.730 nan 8.290 nan 0.000 0.548 161 D N -0.219 120.176 120.400 -0.009 0.000 2.312 161 D HA -0.100 4.536 4.640 -0.006 0.000 0.211 161 D C 1.665 177.973 176.300 0.012 0.000 0.964 161 D CA 0.926 54.932 54.000 0.010 0.000 0.877 161 D CB 0.196 41.045 40.800 0.080 0.000 0.924 161 D HN 0.586 nan 8.370 nan 0.000 0.515 162 D N 0.579 120.983 120.400 0.007 0.000 2.352 162 D HA -0.115 4.522 4.640 -0.006 0.000 0.232 162 D C 1.412 177.707 176.300 -0.008 0.000 1.055 162 D CA 0.032 54.036 54.000 0.006 0.000 0.891 162 D CB -0.272 40.534 40.800 0.009 0.000 0.897 162 D HN 0.223 nan 8.370 nan 0.000 0.529 163 L N -2.363 118.847 121.223 -0.022 0.000 5.081 163 L HA -0.272 4.065 4.340 -0.006 0.000 0.423 163 L C 0.482 177.328 176.870 -0.040 0.000 1.019 163 L CA 0.958 55.780 54.840 -0.030 0.000 1.223 163 L CB -1.776 40.272 42.059 -0.018 0.000 1.940 163 L HN 0.138 nan 8.230 nan 0.000 0.675 164 K N 0.301 120.674 120.400 -0.046 0.000 2.148 164 K HA 0.545 4.861 4.320 -0.006 0.000 0.239 164 K C 0.556 177.082 176.600 -0.123 0.000 1.018 164 K CA -1.094 55.155 56.287 -0.063 0.000 0.923 164 K CB 0.660 33.137 32.500 -0.038 0.000 1.117 164 K HN -0.135 nan 8.250 nan 0.000 0.477 165 M N 1.771 121.248 119.600 -0.205 0.000 2.251 165 M HA 0.005 4.481 4.480 -0.006 0.000 0.343 165 M C 0.558 176.640 176.300 -0.363 0.000 1.245 165 M CA 0.535 55.594 55.300 -0.402 0.000 1.061 165 M CB -0.354 31.701 32.600 -0.909 0.000 1.723 165 M HN 0.498 nan 8.290 nan 0.000 0.449 166 R N 2.035 122.375 120.500 -0.267 0.000 2.522 166 R HA -0.058 4.279 4.340 -0.006 0.000 0.284 166 R C -0.223 175.968 176.300 -0.182 0.000 1.032 166 R CA 0.093 56.078 56.100 -0.192 0.000 1.049 166 R CB 0.239 30.434 30.300 -0.175 0.000 0.956 166 R HN 0.609 nan 8.270 nan 0.000 0.422 167 D N 2.964 123.296 120.400 -0.112 0.000 2.994 167 D HA 0.026 4.663 4.640 -0.006 0.000 0.240 167 D C -0.324 175.914 176.300 -0.104 0.000 1.195 167 D CA -0.291 53.701 54.000 -0.012 0.000 0.957 167 D CB 0.109 40.915 40.800 0.010 0.000 1.105 167 D HN 0.503 nan 8.370 nan 0.000 0.477 168 S N -0.304 115.300 115.700 -0.159 0.000 2.669 168 S HA 0.146 4.613 4.470 -0.006 0.000 0.270 168 S C 1.365 175.737 174.600 -0.380 0.000 1.225 168 S CA -0.624 57.365 58.200 -0.350 0.000 0.991 168 S CB 0.859 63.883 63.200 -0.294 0.000 0.987 168 S HN 0.298 nan 8.310 nan 0.000 0.552 169 H N -0.159 118.578 119.070 -0.554 0.000 2.353 169 H HA -0.072 4.481 4.556 -0.006 0.000 0.300 169 H C 1.634 176.470 175.328 -0.819 0.000 1.090 169 H CA 1.705 57.243 56.048 -0.850 0.000 1.327 169 H CB -0.615 28.285 29.762 -1.436 0.000 1.383 169 H HN 0.774 nan 8.280 nan 0.000 0.508 170 W N 0.359 121.230 121.300 -0.716 0.000 2.304 170 W HA -0.295 4.362 4.660 -0.005 0.000 0.315 170 W C 2.600 178.818 176.519 -0.502 0.000 1.233 170 W CA 1.440 58.420 57.345 -0.609 0.000 1.261 170 W CB -0.750 28.057 29.460 -1.088 0.000 1.150 170 W HN 0.138 nan 8.180 nan 0.000 0.494 171 Y N 1.007 121.110 120.300 -0.329 0.000 2.243 171 Y HA -0.096 4.451 4.550 -0.006 0.000 0.293 171 Y C 2.210 178.092 175.900 -0.031 0.000 1.124 171 Y CA 1.649 59.722 58.100 -0.046 0.000 1.159 171 Y CB -0.506 37.978 38.460 0.040 0.000 1.008 171 Y HN -0.187 nan 8.280 nan 0.000 0.527 172 K N -0.050 120.260 120.400 -0.150 0.000 2.097 172 K HA -0.137 4.179 4.320 -0.006 0.000 0.206 172 K C 1.964 178.388 176.600 -0.294 0.000 1.049 172 K CA 1.943 58.101 56.287 -0.215 0.000 0.933 172 K CB -0.196 32.236 32.500 -0.114 0.000 0.717 172 K HN 0.363 nan 8.250 nan 0.000 0.442 173 I N 0.076 120.432 120.570 -0.357 0.000 2.333 173 I HA -0.180 3.987 4.170 -0.006 0.000 0.246 173 I C 2.144 178.197 176.117 -0.105 0.000 1.106 173 I CA 1.143 62.282 61.300 -0.268 0.000 1.411 173 I CB 0.056 37.876 38.000 -0.300 0.000 1.082 173 I HN 0.138 nan 8.210 nan 0.000 0.420 174 M N -0.390 119.195 119.600 -0.025 0.000 2.421 174 M HA 0.283 4.759 4.480 -0.006 0.000 0.258 174 M C 1.152 177.484 176.300 0.053 0.000 1.122 174 M CA 0.360 55.714 55.300 0.090 0.000 1.078 174 M CB 0.675 33.447 32.600 0.286 0.000 1.380 174 M HN 0.349 nan 8.290 nan 0.000 0.499 175 G N 1.303 110.040 108.800 -0.104 0.000 2.598 175 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.244 175 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.244 175 G C -0.106 174.936 174.900 0.237 0.000 1.302 175 G CA 0.002 44.975 45.100 -0.211 0.000 0.903 175 G HN 0.348 nan 8.290 nan 0.000 0.575 176 D N 0.293 120.845 120.400 0.253 0.000 2.378 176 D HA 0.002 4.638 4.640 -0.006 0.000 0.222 176 D C 1.863 178.231 176.300 0.113 0.000 0.980 176 D CA 0.982 55.120 54.000 0.230 0.000 0.907 176 D CB -0.174 40.720 40.800 0.157 0.000 0.899 176 D HN 0.382 nan 8.370 nan 0.000 0.527 177 D N -0.209 120.278 120.400 0.146 0.000 2.263 177 D HA -0.152 4.484 4.640 -0.006 0.000 0.208 177 D C 1.865 178.298 176.300 0.222 0.000 0.971 177 D CA 0.278 54.377 54.000 0.165 0.000 0.867 177 D CB -0.357 40.526 40.800 0.139 0.000 0.929 177 D HN 0.423 nan 8.370 nan 0.000 0.492 178 F N 0.205 120.254 119.950 0.165 0.000 2.171 178 F HA -0.080 4.445 4.527 -0.005 0.000 0.300 178 F C 1.862 177.705 175.800 0.072 0.000 1.090 178 F CA 0.946 59.025 58.000 0.131 0.000 1.293 178 F CB -0.572 38.546 39.000 0.198 0.000 1.013 178 F HN -0.084 nan 8.300 nan 0.000 0.486 179 I N -0.923 119.283 120.570 -0.607 0.000 2.296 179 I HA -0.174 3.993 4.170 -0.006 0.000 0.242 179 I C 2.389 178.507 176.117 0.002 0.000 1.087 179 I CA 1.177 62.213 61.300 -0.441 0.000 1.393 179 I CB -0.831 36.858 38.000 -0.517 0.000 1.093 179 I HN 0.152 nan 8.210 nan 0.000 0.421 180 Y N 2.571 122.821 120.300 -0.084 0.000 2.114 180 Y HA -0.332 4.214 4.550 -0.007 0.000 0.282 180 Y C 2.368 178.295 175.900 0.046 0.000 1.165 180 Y CA 1.993 60.082 58.100 -0.018 0.000 1.148 180 Y CB -0.282 38.157 38.460 -0.036 0.000 0.972 180 Y HN 0.209 nan 8.280 nan 0.000 0.504 181 N N 0.053 118.844 118.700 0.151 0.000 2.216 181 N HA -0.095 4.641 4.740 -0.006 0.000 0.183 181 N C 1.950 177.460 175.510 -0.000 0.000 1.017 181 N CA 1.235 54.342 53.050 0.094 0.000 0.861 181 N CB -0.794 37.790 38.487 0.161 0.000 0.986 181 N HN 0.496 nan 8.380 nan 0.000 0.428 182 A N 0.441 123.250 122.820 -0.019 0.000 1.877 182 A HA -0.092 4.225 4.320 -0.006 0.000 0.216 182 A C 1.988 179.448 177.584 -0.206 0.000 1.186 182 A CA 1.086 53.047 52.037 -0.127 0.000 0.620 182 A CB -0.965 17.918 19.000 -0.196 0.000 0.822 182 A HN 0.192 nan 8.150 nan 0.000 0.443 183 F N 0.528 120.360 119.950 -0.197 0.000 2.146 183 F HA -0.128 4.397 4.527 -0.003 0.000 0.298 183 F C 2.809 178.474 175.800 -0.226 0.000 1.096 183 F CA 1.885 59.757 58.000 -0.213 0.000 1.275 183 F CB -0.835 38.008 39.000 -0.261 0.000 1.008 183 F HN 0.139 nan 8.300 nan 0.000 0.480 184 T N 0.722 115.202 114.554 -0.123 0.000 2.684 184 T HA -0.188 4.158 4.350 -0.006 0.000 0.267 184 T C 2.185 176.839 174.700 -0.077 0.000 1.036 184 T CA 1.399 63.409 62.100 -0.149 0.000 1.148 184 T CB -0.586 68.150 68.868 -0.221 0.000 0.863 184 T HN 0.135 nan 8.240 nan 0.000 0.436 185 L N 0.702 121.882 121.223 -0.072 0.000 2.017 185 L HA -0.107 4.230 4.340 -0.006 0.000 0.208 185 L C 3.054 179.867 176.870 -0.095 0.000 1.073 185 L CA 1.344 56.145 54.840 -0.064 0.000 0.745 185 L CB -0.684 41.342 42.059 -0.054 0.000 0.894 185 L HN 0.241 nan 8.230 nan 0.000 0.432 186 A N -0.172 122.558 122.820 -0.149 0.000 1.940 186 A HA -0.276 4.041 4.320 -0.006 0.000 0.219 186 A C 2.152 179.693 177.584 -0.072 0.000 1.176 186 A CA 2.159 54.086 52.037 -0.183 0.000 0.631 186 A CB -0.871 17.957 19.000 -0.287 0.000 0.814 186 A HN 0.568 nan 8.150 nan 0.000 0.446 187 N N -0.514 118.170 118.700 -0.026 0.000 2.270 187 N HA -0.147 4.590 4.740 -0.006 0.000 0.181 187 N C 1.598 177.119 175.510 0.018 0.000 1.016 187 N CA 1.270 54.341 53.050 0.034 0.000 0.870 187 N CB -0.081 38.431 38.487 0.043 0.000 0.979 187 N HN 0.657 nan 8.380 nan 0.000 0.431 188 E N -0.048 120.146 120.200 -0.009 0.000 2.106 188 E HA -0.095 4.252 4.350 -0.006 0.000 0.192 188 E C 2.027 178.619 176.600 -0.012 0.000 0.984 188 E CA 0.798 57.194 56.400 -0.007 0.000 0.806 188 E CB 0.249 29.941 29.700 -0.013 0.000 0.750 188 E HN 0.175 nan 8.360 nan 0.000 0.458 189 V N 0.886 120.782 119.914 -0.030 0.000 2.346 189 V HA -0.105 4.012 4.120 -0.006 0.000 0.244 189 V C 0.776 176.863 176.094 -0.011 0.000 1.037 189 V CA 1.219 63.495 62.300 -0.039 0.000 1.029 189 V CB 0.061 31.836 31.823 -0.080 0.000 0.663 189 V HN 0.169 nan 8.190 nan 0.000 0.454 190 D N -1.111 119.297 120.400 0.014 0.000 2.378 190 D HA 0.273 4.909 4.640 -0.006 0.000 0.265 190 D C -2.174 174.168 176.300 0.071 0.000 1.229 190 D CA -1.999 52.035 54.000 0.057 0.000 0.914 190 D CB 1.770 42.639 40.800 0.114 0.000 1.140 190 D HN 0.082 nan 8.370 nan 0.000 0.516 191 P HA -0.057 nan 4.420 nan 0.000 0.223 191 P C 0.871 178.208 177.300 0.062 0.000 1.144 191 P CA 0.896 64.034 63.100 0.063 0.000 0.783 191 P CB 0.393 32.120 31.700 0.044 0.000 0.771 192 K N -1.080 119.353 120.400 0.056 0.000 2.400 192 K HA 0.216 4.533 4.320 -0.006 0.000 0.194 192 K C 0.876 177.507 176.600 0.052 0.000 1.033 192 K CA -0.172 56.138 56.287 0.039 0.000 1.021 192 K CB 0.081 32.604 32.500 0.038 0.000 0.808 192 K HN 0.069 nan 8.250 nan 0.000 0.505 193 A N 1.375 124.258 122.820 0.103 0.000 2.407 193 A HA 0.029 4.345 4.320 -0.006 0.000 0.248 193 A C -0.738 176.935 177.584 0.148 0.000 1.082 193 A CA -0.042 52.092 52.037 0.161 0.000 0.785 193 A CB -0.055 19.107 19.000 0.270 0.000 1.020 193 A HN 0.324 nan 8.150 nan 0.000 0.489 194 H N 2.002 121.115 119.070 0.072 0.000 2.782 194 H HA 0.502 5.055 4.556 -0.006 0.000 0.285 194 H C -0.730 174.762 175.328 0.273 0.000 1.093 194 H CA -0.190 55.916 56.048 0.097 0.000 1.410 194 H CB 0.053 29.878 29.762 0.106 0.000 1.439 194 H HN 0.494 nan 8.280 nan 0.000 0.469 195 L N 6.686 128.090 121.223 0.302 0.000 2.289 195 L HA 0.389 4.726 4.340 -0.006 0.000 0.285 195 L C -0.304 176.653 176.870 0.146 0.000 1.049 195 L CA -0.372 54.613 54.840 0.241 0.000 0.804 195 L CB 1.163 43.401 42.059 0.297 0.000 1.195 195 L HN 0.632 nan 8.230 nan 0.000 0.428 196 M N 2.941 122.635 119.600 0.157 0.000 2.464 196 M HA 0.364 4.840 4.480 -0.006 0.000 0.308 196 M C -1.219 175.239 176.300 0.263 0.000 1.127 196 M CA -0.675 54.696 55.300 0.118 0.000 0.913 196 M CB 2.827 35.389 32.600 -0.064 0.000 1.689 196 M HN 0.327 nan 8.290 nan 0.000 0.445 197 Y N 2.022 122.413 120.300 0.151 0.000 2.323 197 Y HA 0.543 5.091 4.550 -0.004 0.000 0.331 197 Y C -0.948 174.894 175.900 -0.096 0.000 1.092 197 Y CA -0.322 57.835 58.100 0.095 0.000 1.150 197 Y CB 0.948 39.406 38.460 -0.003 0.000 1.200 197 Y HN 0.711 nan 8.280 nan 0.000 0.472 198 N N 3.954 122.100 118.700 -0.923 0.000 2.258 198 N HA 0.390 5.127 4.740 -0.006 0.000 0.299 198 N C -2.202 172.838 175.510 -0.784 0.000 1.047 198 N CA -0.420 52.226 53.050 -0.673 0.000 0.814 198 N CB 1.489 39.712 38.487 -0.441 0.000 1.413 198 N HN 0.751 nan 8.380 nan 0.000 0.478 199 D N 0.307 120.413 120.400 -0.490 0.000 2.622 199 D HA 0.254 4.891 4.640 -0.006 0.000 0.255 199 D C -1.406 174.799 176.300 -0.158 0.000 1.246 199 D CA -0.316 53.497 54.000 -0.310 0.000 0.795 199 D CB 0.934 41.587 40.800 -0.244 0.000 1.369 199 D HN 0.412 nan 8.370 nan 0.000 0.425 200 Y N 0.216 120.469 120.300 -0.079 0.000 2.496 200 Y HA 0.556 5.103 4.550 -0.004 0.000 0.331 200 Y C 0.836 176.745 175.900 0.014 0.000 1.140 200 Y CA -0.801 57.290 58.100 -0.015 0.000 1.166 200 Y CB 0.766 39.263 38.460 0.062 0.000 1.249 200 Y HN 0.317 nan 8.280 nan 0.000 0.479 201 N N 0.334 119.119 118.700 0.142 0.000 2.828 201 N HA -0.243 4.494 4.740 -0.006 0.000 0.248 201 N C 0.389 175.911 175.510 0.020 0.000 1.044 201 N CA 1.534 54.629 53.050 0.074 0.000 0.851 201 N CB -1.413 37.110 38.487 0.061 0.000 1.136 201 N HN 0.935 nan 8.380 nan 0.000 0.572 202 I N -2.382 118.201 120.570 0.022 0.000 3.564 202 I HA 0.088 4.254 4.170 -0.006 0.000 0.294 202 I C 1.145 177.369 176.117 0.178 0.000 1.289 202 I CA 0.404 61.768 61.300 0.106 0.000 1.325 202 I CB -0.035 38.035 38.000 0.116 0.000 1.039 202 I HN -0.135 nan 8.210 nan 0.000 0.474 203 E N 1.623 121.902 120.200 0.132 0.000 2.418 203 E HA 0.048 4.395 4.350 -0.006 0.000 0.197 203 E C 0.285 176.942 176.600 0.094 0.000 1.026 203 E CA 0.584 57.068 56.400 0.140 0.000 0.862 203 E CB 0.040 29.833 29.700 0.155 0.000 0.799 203 E HN 0.572 nan 8.360 nan 0.000 0.518 204 R N 0.052 120.595 120.500 0.073 0.000 2.664 204 R HA 0.387 4.723 4.340 -0.006 0.000 0.286 204 R C -0.393 175.923 176.300 0.025 0.000 0.967 204 R CA -0.519 55.610 56.100 0.047 0.000 0.933 204 R CB 1.551 31.879 30.300 0.046 0.000 1.146 204 R HN -0.096 nan 8.270 nan 0.000 0.468 205 T N 1.219 115.781 114.554 0.014 0.000 2.940 205 T HA 0.258 4.605 4.350 -0.006 0.000 0.309 205 T C 1.166 175.867 174.700 0.001 0.000 1.056 205 T CA 1.241 63.340 62.100 -0.002 0.000 1.137 205 T CB 1.002 69.868 68.868 -0.003 0.000 0.976 205 T HN 0.878 nan 8.240 nan 0.000 0.547 206 G N 2.982 111.777 108.800 -0.008 0.000 4.024 206 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.206 206 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.206 206 G C 1.056 175.952 174.900 -0.006 0.000 1.608 206 G CA 0.427 45.524 45.100 -0.006 0.000 1.221 206 G HN 0.641 nan 8.290 nan 0.000 0.623 207 K N 1.022 121.422 120.400 0.000 0.000 2.155 207 K HA 0.076 4.392 4.320 -0.006 0.000 0.203 207 K C 2.527 179.154 176.600 0.045 0.000 1.052 207 K CA 1.314 57.603 56.287 0.003 0.000 0.948 207 K CB -0.144 32.344 32.500 -0.020 0.000 0.728 207 K HN 0.399 nan 8.250 nan 0.000 0.448 208 R N 0.956 121.486 120.500 0.049 0.000 2.083 208 R HA -0.198 4.139 4.340 -0.006 0.000 0.237 208 R C 1.477 177.772 176.300 -0.008 0.000 1.137 208 R CA 2.118 58.254 56.100 0.059 0.000 0.951 208 R CB -0.051 30.208 30.300 -0.068 0.000 0.851 208 R HN 0.116 nan 8.270 nan 0.000 0.434 209 E N 0.198 120.373 120.200 -0.042 0.000 2.107 209 E HA -0.049 4.298 4.350 -0.006 0.000 0.191 209 E C 1.800 178.383 176.600 -0.028 0.000 0.982 209 E CA 1.289 57.655 56.400 -0.057 0.000 0.809 209 E CB -0.189 29.478 29.700 -0.054 0.000 0.756 209 E HN 0.487 nan 8.360 nan 0.000 0.459 210 A N 0.254 123.065 122.820 -0.015 0.000 1.933 210 A HA -0.188 4.129 4.320 -0.006 0.000 0.218 210 A C 2.299 179.870 177.584 -0.022 0.000 1.175 210 A CA 1.997 54.020 52.037 -0.023 0.000 0.628 210 A CB -0.911 18.072 19.000 -0.027 0.000 0.814 210 A HN 0.259 nan 8.150 nan 0.000 0.444 211 T N -0.467 114.105 114.554 0.030 0.000 2.777 211 T HA -0.091 4.256 4.350 -0.006 0.000 0.266 211 T C 1.884 176.627 174.700 0.072 0.000 1.040 211 T CA 1.391 63.517 62.100 0.043 0.000 1.141 211 T CB -0.427 68.548 68.868 0.178 0.000 0.868 211 T HN 0.140 nan 8.240 nan 0.000 0.444 212 V N 1.672 121.670 119.914 0.141 0.000 2.282 212 V HA -0.200 3.917 4.120 -0.006 0.000 0.249 212 V C 2.680 178.764 176.094 -0.017 0.000 1.057 212 V CA 2.071 64.411 62.300 0.067 0.000 1.032 212 V CB -0.586 31.200 31.823 -0.062 0.000 0.645 212 V HN 0.418 nan 8.190 nan 0.000 0.447 213 E N -0.031 120.147 120.200 -0.037 0.000 2.051 213 E HA -0.245 4.102 4.350 -0.006 0.000 0.192 213 E C 2.176 178.731 176.600 -0.075 0.000 0.991 213 E CA 1.958 58.327 56.400 -0.052 0.000 0.799 213 E CB -0.464 29.208 29.700 -0.047 0.000 0.748 213 E HN 0.519 nan 8.360 nan 0.000 0.449 214 M N -0.272 119.269 119.600 -0.099 0.000 2.080 214 M HA -0.178 4.298 4.480 -0.006 0.000 0.260 214 M C 2.056 178.244 176.300 -0.186 0.000 1.068 214 M CA 1.778 56.989 55.300 -0.148 0.000 1.109 214 M CB -0.184 32.293 32.600 -0.205 0.000 1.342 214 M HN 0.202 nan 8.290 nan 0.000 0.405 215 I N 0.015 120.461 120.570 -0.207 0.000 2.252 215 I HA -0.283 3.883 4.170 -0.006 0.000 0.245 215 I C 2.199 178.224 176.117 -0.154 0.000 1.102 215 I CA 1.361 62.521 61.300 -0.233 0.000 1.385 215 I CB -0.561 37.312 38.000 -0.212 0.000 1.064 215 I HN 0.385 nan 8.210 nan 0.000 0.414 216 E N 0.767 120.908 120.200 -0.099 0.000 2.070 216 E HA -0.307 4.040 4.350 -0.006 0.000 0.197 216 E C 2.259 178.814 176.600 -0.075 0.000 1.004 216 E CA 1.696 58.052 56.400 -0.074 0.000 0.805 216 E CB -0.217 29.451 29.700 -0.054 0.000 0.744 216 E HN 0.487 nan 8.360 nan 0.000 0.451 217 R N 0.833 121.285 120.500 -0.080 0.000 2.148 217 R HA -0.069 4.267 4.340 -0.006 0.000 0.223 217 R C 2.092 178.350 176.300 -0.071 0.000 1.088 217 R CA 0.838 56.897 56.100 -0.068 0.000 0.985 217 R CB -0.184 30.079 30.300 -0.062 0.000 0.880 217 R HN 0.137 nan 8.270 nan 0.000 0.451 218 L N 0.530 121.697 121.223 -0.094 0.000 2.131 218 L HA -0.018 4.318 4.340 -0.006 0.000 0.206 218 L C 2.601 179.441 176.870 -0.049 0.000 1.087 218 L CA 1.101 55.904 54.840 -0.063 0.000 0.767 218 L CB -0.361 41.613 42.059 -0.142 0.000 0.917 218 L HN 0.274 nan 8.230 nan 0.000 0.441 219 Q N 0.479 120.217 119.800 -0.104 0.000 2.135 219 Q HA -0.259 4.078 4.340 -0.006 0.000 0.204 219 Q C 2.206 178.181 176.000 -0.041 0.000 0.981 219 Q CA 1.890 57.639 55.803 -0.090 0.000 0.856 219 Q CB -0.146 28.533 28.738 -0.098 0.000 0.902 219 Q HN 0.485 nan 8.270 nan 0.000 0.425 220 K N 0.900 121.276 120.400 -0.039 0.000 2.026 220 K HA -0.177 4.139 4.320 -0.006 0.000 0.208 220 K C 1.751 178.344 176.600 -0.013 0.000 1.048 220 K CA 1.351 57.622 56.287 -0.028 0.000 0.929 220 K CB -0.231 32.248 32.500 -0.036 0.000 0.713 220 K HN 0.042 nan 8.250 nan 0.000 0.439 221 R N 0.040 120.535 120.500 -0.008 0.000 2.328 221 R HA -0.037 4.300 4.340 -0.006 0.000 0.207 221 R C 0.787 177.161 176.300 0.124 0.000 1.056 221 R CA 0.723 56.820 56.100 -0.005 0.000 1.016 221 R CB -0.134 30.096 30.300 -0.117 0.000 0.872 221 R HN 0.731 nan 8.270 nan 0.000 0.471 222 G N 0.718 109.586 108.800 0.114 0.000 2.134 222 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.209 222 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.209 222 G C 0.067 175.002 174.900 0.059 0.000 0.993 222 G CA -0.153 45.003 45.100 0.094 0.000 0.669 222 G HN 0.268 nan 8.290 nan 0.000 0.519 223 M N 2.172 121.796 119.600 0.040 0.000 2.238 223 M HA 0.352 4.829 4.480 -0.006 0.000 0.350 223 M C -1.685 174.452 176.300 -0.272 0.000 1.321 223 M CA -1.253 53.897 55.300 -0.249 0.000 1.097 223 M CB 0.520 32.938 32.600 -0.303 0.000 1.713 223 M HN 0.051 nan 8.290 nan 0.000 0.455 224 P HA 0.298 nan 4.420 nan 0.000 0.276 224 P C -1.247 175.826 177.300 -0.380 0.000 1.243 224 P CA 0.055 62.997 63.100 -0.264 0.000 0.768 224 P CB 0.469 32.089 31.700 -0.133 0.000 0.856 225 I N 2.844 123.072 120.570 -0.571 0.000 2.710 225 I HA 0.239 4.405 4.170 -0.006 0.000 0.290 225 I C -0.346 175.427 176.117 -0.574 0.000 1.318 225 I CA -0.538 60.436 61.300 -0.544 0.000 1.045 225 I CB 1.838 39.465 38.000 -0.620 0.000 1.307 225 I HN 0.304 nan 8.210 nan 0.000 0.424 226 H N 4.663 123.641 119.070 -0.153 0.000 2.788 226 H HA 0.494 5.047 4.556 -0.006 0.000 0.262 226 H C 0.615 175.827 175.328 -0.192 0.000 0.968 226 H CA 0.168 56.083 56.048 -0.221 0.000 1.218 226 H CB 1.087 30.595 29.762 -0.424 0.000 1.443 226 H HN 0.553 nan 8.280 nan 0.000 0.478 227 G N 0.417 109.147 108.800 -0.117 0.000 2.660 227 G HA2 0.504 4.460 3.960 -0.006 0.000 0.294 227 G HA3 0.504 4.460 3.960 -0.006 0.000 0.294 227 G C -1.960 172.974 174.900 0.056 0.000 1.369 227 G CA -0.499 44.676 45.100 0.125 0.000 0.912 227 G HN 0.043 nan 8.290 nan 0.000 0.479 228 L N 1.716 122.986 121.223 0.078 0.000 2.376 228 L HA 0.731 5.068 4.340 -0.006 0.000 0.275 228 L C 0.176 176.948 176.870 -0.163 0.000 0.987 228 L CA -0.427 54.349 54.840 -0.108 0.000 0.828 228 L CB 0.997 42.909 42.059 -0.245 0.000 1.249 228 L HN 0.707 nan 8.230 nan 0.000 0.409 229 G N 6.209 114.860 108.800 -0.247 0.000 2.319 229 G HA2 0.530 4.486 3.960 -0.006 0.000 0.308 229 G HA3 0.530 4.486 3.960 -0.006 0.000 0.308 229 G C -0.436 174.217 174.900 -0.412 0.000 1.117 229 G CA -0.420 44.498 45.100 -0.303 0.000 0.903 229 G HN 0.604 nan 8.290 nan 0.000 0.436 230 I N 2.524 122.782 120.570 -0.521 0.000 2.315 230 I HA 0.122 4.289 4.170 -0.006 0.000 0.291 230 I C 1.365 177.264 176.117 -0.364 0.000 1.006 230 I CA -0.352 60.654 61.300 -0.490 0.000 1.265 230 I CB 1.924 39.486 38.000 -0.730 0.000 1.387 230 I HN 0.607 nan 8.210 nan 0.000 0.475 231 Q N 4.533 124.185 119.800 -0.247 0.000 2.050 231 Q HA -0.059 4.277 4.340 -0.006 0.000 0.202 231 Q C 1.467 177.323 176.000 -0.240 0.000 0.980 231 Q CA 1.137 56.763 55.803 -0.295 0.000 0.840 231 Q CB -0.037 28.540 28.738 -0.269 0.000 0.898 231 Q HN 1.063 nan 8.270 nan 0.000 0.424 232 G N 1.247 110.022 108.800 -0.041 0.000 2.212 232 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.255 232 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.255 232 G C -0.558 174.366 174.900 0.039 0.000 1.062 232 G CA -0.117 45.050 45.100 0.111 0.000 0.815 232 G HN 0.384 nan 8.290 nan 0.000 0.497 233 H N 0.033 119.209 119.070 0.176 0.000 3.109 233 H HA 0.374 4.926 4.556 -0.006 0.000 0.266 233 H C 1.145 176.579 175.328 0.178 0.000 1.334 233 H CA 0.198 56.378 56.048 0.219 0.000 1.456 233 H CB 0.110 30.022 29.762 0.250 0.000 1.587 233 H HN 0.357 nan 8.280 nan 0.000 0.500 234 L N 1.322 122.699 121.223 0.257 0.000 2.375 234 L HA 0.462 4.798 4.340 -0.006 0.000 0.268 234 L C 1.324 178.290 176.870 0.161 0.000 1.058 234 L CA -0.998 53.941 54.840 0.166 0.000 0.803 234 L CB 1.407 43.520 42.059 0.091 0.000 1.212 234 L HN 0.479 nan 8.230 nan 0.000 0.451 235 G N -0.003 108.876 108.800 0.133 0.000 2.477 235 G HA2 0.331 4.287 3.960 -0.006 0.000 0.304 235 G HA3 0.331 4.287 3.960 -0.006 0.000 0.304 235 G C 0.533 175.481 174.900 0.080 0.000 1.175 235 G CA -0.495 44.685 45.100 0.133 0.000 0.907 235 G HN 0.603 nan 8.290 nan 0.000 0.509 236 I N -0.459 120.160 120.570 0.081 0.000 2.454 236 I HA -0.089 4.077 4.170 -0.006 0.000 0.254 236 I C 1.450 177.591 176.117 0.040 0.000 1.156 236 I CA 1.599 62.928 61.300 0.049 0.000 1.433 236 I CB 0.077 38.118 38.000 0.069 0.000 1.082 236 I HN 0.461 nan 8.210 nan 0.000 0.432 237 D N -0.885 119.549 120.400 0.057 0.000 2.615 237 D HA 0.108 4.744 4.640 -0.006 0.000 0.259 237 D C 0.940 177.270 176.300 0.050 0.000 0.999 237 D CA 1.175 55.205 54.000 0.049 0.000 0.938 237 D CB 0.056 40.889 40.800 0.055 0.000 1.121 237 D HN 0.395 nan 8.370 nan 0.000 0.487 238 T N -0.199 114.394 114.554 0.066 0.000 2.912 238 T HA 0.560 4.906 4.350 -0.006 0.000 0.288 238 T C -2.834 171.912 174.700 0.076 0.000 1.030 238 T CA -1.846 60.294 62.100 0.068 0.000 1.020 238 T CB 2.647 71.561 68.868 0.076 0.000 1.056 238 T HN -0.234 nan 8.240 nan 0.000 0.480 239 P HA 0.386 nan 4.420 nan 0.000 0.276 239 P C -2.687 174.645 177.300 0.053 0.000 1.252 239 P CA -1.681 61.458 63.100 0.065 0.000 0.802 239 P CB -0.482 31.263 31.700 0.075 0.000 1.035 240 P HA 0.131 nan 4.420 nan 0.000 0.274 240 P C 1.462 178.785 177.300 0.038 0.000 1.231 240 P CA -0.248 62.874 63.100 0.037 0.000 0.790 240 P CB 0.467 32.188 31.700 0.035 0.000 0.951 241 I N 1.193 121.780 120.570 0.027 0.000 2.194 241 I HA -0.280 3.886 4.170 -0.006 0.000 0.246 241 I C 2.270 178.415 176.117 0.047 0.000 1.093 241 I CA 2.071 63.387 61.300 0.026 0.000 1.355 241 I CB -1.996 36.012 38.000 0.015 0.000 1.046 241 I HN 0.390 nan 8.210 nan 0.000 0.413 242 A N 0.482 123.328 122.820 0.043 0.000 1.972 242 A HA -0.194 4.123 4.320 -0.006 0.000 0.219 242 A C 2.192 179.801 177.584 0.041 0.000 1.169 242 A CA 1.452 53.516 52.037 0.044 0.000 0.635 242 A CB -0.479 18.542 19.000 0.036 0.000 0.810 242 A HN 0.566 nan 8.150 nan 0.000 0.446 243 E N -0.158 120.068 120.200 0.043 0.000 2.072 243 E HA -0.100 4.246 4.350 -0.006 0.000 0.190 243 E C 1.878 178.514 176.600 0.060 0.000 0.982 243 E CA 1.098 57.523 56.400 0.041 0.000 0.803 243 E CB -0.342 29.385 29.700 0.046 0.000 0.755 243 E HN 0.701 nan 8.360 nan 0.000 0.453 244 I N 1.582 122.207 120.570 0.092 0.000 2.226 244 I HA -0.272 3.895 4.170 -0.006 0.000 0.245 244 I C 2.710 178.907 176.117 0.134 0.000 1.100 244 I CA 1.274 62.668 61.300 0.156 0.000 1.374 244 I CB -0.275 37.838 38.000 0.188 0.000 1.057 244 I HN 0.131 nan 8.210 nan 0.000 0.413 245 E N 1.606 121.855 120.200 0.082 0.000 2.058 245 E HA -0.262 4.085 4.350 -0.006 0.000 0.194 245 E C 2.153 178.724 176.600 -0.049 0.000 0.997 245 E CA 1.416 57.828 56.400 0.019 0.000 0.801 245 E CB 0.081 29.822 29.700 0.069 0.000 0.746 245 E HN 0.364 nan 8.360 nan 0.000 0.450 246 K N -0.045 120.340 120.400 -0.025 0.000 2.103 246 K HA -0.113 4.204 4.320 -0.006 0.000 0.207 246 K C 2.348 178.871 176.600 -0.129 0.000 1.048 246 K CA 1.471 57.717 56.287 -0.069 0.000 0.930 246 K CB -0.053 32.413 32.500 -0.056 0.000 0.716 246 K HN 0.016 nan 8.250 nan 0.000 0.444 247 S N 1.047 116.698 115.700 -0.082 0.000 2.371 247 S HA -0.035 4.432 4.470 -0.006 0.000 0.224 247 S C 1.938 176.506 174.600 -0.053 0.000 1.029 247 S CA 0.819 58.939 58.200 -0.134 0.000 0.978 247 S CB -0.143 63.117 63.200 0.100 0.000 0.833 247 S HN 0.190 nan 8.310 nan 0.000 0.466 248 I N 1.352 121.934 120.570 0.021 0.000 2.163 248 I HA -0.219 3.947 4.170 -0.006 0.000 0.243 248 I C 2.024 178.098 176.117 -0.073 0.000 1.085 248 I CA 1.359 62.666 61.300 0.011 0.000 1.347 248 I CB -0.369 37.603 38.000 -0.046 0.000 1.044 248 I HN 0.251 nan 8.210 nan 0.000 0.408 249 I N 0.435 120.908 120.570 -0.161 0.000 2.252 249 I HA -0.246 3.920 4.170 -0.006 0.000 0.245 249 I C 2.765 178.812 176.117 -0.117 0.000 1.102 249 I CA 1.229 62.452 61.300 -0.127 0.000 1.385 249 I CB -0.416 37.515 38.000 -0.115 0.000 1.064 249 I HN 0.173 nan 8.210 nan 0.000 0.414 250 A N 0.766 123.455 122.820 -0.219 0.000 1.902 250 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 250 A C 2.012 179.434 177.584 -0.270 0.000 1.181 250 A CA 1.587 53.438 52.037 -0.309 0.000 0.623 250 A CB -0.863 17.829 19.000 -0.513 0.000 0.818 250 A HN 0.333 nan 8.150 nan 0.000 0.443 251 F N 0.051 119.970 119.950 -0.051 0.000 2.259 251 F HA 0.073 4.599 4.527 -0.002 0.000 0.298 251 F C 2.731 178.510 175.800 -0.034 0.000 1.088 251 F CA 0.364 58.334 58.000 -0.050 0.000 1.358 251 F CB -0.775 38.187 39.000 -0.064 0.000 1.040 251 F HN 0.246 nan 8.300 nan 0.000 0.505 252 A N 0.028 122.919 122.820 0.118 0.000 1.972 252 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 252 A C 2.210 179.826 177.584 0.053 0.000 1.169 252 A CA 1.392 53.476 52.037 0.079 0.000 0.635 252 A CB -0.644 18.392 19.000 0.059 0.000 0.810 252 A HN 0.310 nan 8.150 nan 0.000 0.446 253 K N -0.347 120.067 120.400 0.023 0.000 2.280 253 K HA 0.034 4.351 4.320 -0.006 0.000 0.202 253 K C 1.176 177.784 176.600 0.014 0.000 1.047 253 K CA 0.743 57.035 56.287 0.008 0.000 0.942 253 K CB -0.280 32.207 32.500 -0.022 0.000 0.739 253 K HN 0.497 nan 8.250 nan 0.000 0.457 254 L N -0.026 121.217 121.223 0.033 0.000 2.610 254 L HA 0.043 4.379 4.340 -0.006 0.000 0.232 254 L C 0.944 177.829 176.870 0.025 0.000 1.149 254 L CA 0.338 55.195 54.840 0.028 0.000 0.872 254 L CB -0.369 41.724 42.059 0.055 0.000 0.992 254 L HN 0.365 nan 8.230 nan 0.000 0.447 255 G N 0.877 109.700 108.800 0.039 0.000 2.198 255 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.257 255 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.257 255 G C -0.097 174.840 174.900 0.062 0.000 1.042 255 G CA -0.088 45.039 45.100 0.045 0.000 0.791 255 G HN 0.261 nan 8.290 nan 0.000 0.502 256 L N -0.046 121.222 121.223 0.075 0.000 2.346 256 L HA 0.641 4.978 4.340 -0.006 0.000 0.274 256 L C 0.633 177.580 176.870 0.128 0.000 1.007 256 L CA -1.443 53.455 54.840 0.097 0.000 0.818 256 L CB 1.348 43.448 42.059 0.068 0.000 1.284 256 L HN -0.035 nan 8.230 nan 0.000 0.424 257 R N 1.653 122.270 120.500 0.195 0.000 2.491 257 R HA 0.302 4.639 4.340 -0.006 0.000 0.283 257 R C -0.647 175.737 176.300 0.139 0.000 1.072 257 R CA -0.455 55.740 56.100 0.159 0.000 1.048 257 R CB 0.771 31.204 30.300 0.222 0.000 0.983 257 R HN 0.265 nan 8.270 nan 0.000 0.450 258 V N 4.955 124.862 119.914 -0.011 0.000 2.439 258 V HA 0.242 4.359 4.120 -0.006 0.000 0.282 258 V C 0.409 176.355 176.094 -0.247 0.000 1.039 258 V CA -0.401 61.855 62.300 -0.075 0.000 0.913 258 V CB 1.061 32.835 31.823 -0.082 0.000 0.983 258 V HN 0.616 nan 8.190 nan 0.000 0.460 259 H N 3.885 122.805 119.070 -0.249 0.000 2.572 259 H HA 0.448 5.001 4.556 -0.006 0.000 0.359 259 H C -1.367 173.669 175.328 -0.487 0.000 1.134 259 H CA -0.515 55.380 56.048 -0.255 0.000 1.187 259 H CB 2.097 31.776 29.762 -0.139 0.000 1.597 259 H HN 0.462 nan 8.280 nan 0.000 0.524 260 F N 1.462 121.226 119.950 -0.309 0.000 2.385 260 F HA 0.092 4.615 4.527 -0.006 0.000 0.360 260 F C 1.538 177.200 175.800 -0.230 0.000 1.122 260 F CA -0.316 57.482 58.000 -0.337 0.000 1.090 260 F CB 1.643 40.293 39.000 -0.582 0.000 1.150 260 F HN 0.567 nan 8.300 nan 0.000 0.472 261 T N -2.881 111.606 114.554 -0.111 0.000 2.990 261 T HA 0.119 4.465 4.350 -0.006 0.000 0.249 261 T C 0.634 175.295 174.700 -0.065 0.000 1.039 261 T CA 0.161 62.198 62.100 -0.105 0.000 1.036 261 T CB 0.086 68.832 68.868 -0.203 0.000 0.994 261 T HN 0.333 nan 8.240 nan 0.000 0.489 262 S N 1.200 116.802 115.700 -0.163 0.000 2.701 262 S HA 0.433 4.900 4.470 -0.006 0.000 0.228 262 S C -0.268 174.245 174.600 -0.145 0.000 0.948 262 S CA -0.673 57.405 58.200 -0.203 0.000 1.129 262 S CB -0.016 62.636 63.200 -0.913 0.000 1.352 262 S HN 0.368 nan 8.310 nan 0.000 0.446 263 L N 3.310 124.559 121.223 0.044 0.000 2.453 263 L HA 0.379 4.715 4.340 -0.006 0.000 0.272 263 L C -0.056 177.067 176.870 0.422 0.000 1.182 263 L CA 0.403 55.324 54.840 0.134 0.000 0.858 263 L CB 0.190 42.228 42.059 -0.036 0.000 1.120 263 L HN 0.416 nan 8.230 nan 0.000 0.474 264 D N 1.532 122.204 120.400 0.453 0.000 2.653 264 D HA 0.468 5.105 4.640 -0.006 0.000 0.258 264 D C -1.240 175.275 176.300 0.358 0.000 1.252 264 D CA -0.546 53.790 54.000 0.561 0.000 0.777 264 D CB 1.675 42.870 40.800 0.659 0.000 1.339 264 D HN 0.046 nan 8.370 nan 0.000 0.422 265 V N 0.623 120.702 119.914 0.276 0.000 2.409 265 V HA 0.360 4.477 4.120 -0.006 0.000 0.290 265 V C -0.915 175.290 176.094 0.184 0.000 1.017 265 V CA -0.729 61.639 62.300 0.113 0.000 0.841 265 V CB 1.442 33.178 31.823 -0.146 0.000 1.003 265 V HN 0.669 nan 8.190 nan 0.000 0.426 266 D N 3.790 124.303 120.400 0.188 0.000 2.325 266 D HA 0.156 4.792 4.640 -0.006 0.000 0.251 266 D C 0.820 177.223 176.300 0.170 0.000 1.196 266 D CA -0.059 54.053 54.000 0.186 0.000 0.866 266 D CB 1.949 42.869 40.800 0.200 0.000 1.101 266 D HN 0.452 nan 8.370 nan 0.000 0.476 267 V N 2.499 122.530 119.914 0.195 0.000 3.596 267 V HA 0.312 4.429 4.120 -0.006 0.000 0.289 267 V C 0.591 176.835 176.094 0.250 0.000 1.336 267 V CA -0.179 62.242 62.300 0.202 0.000 1.137 267 V CB -0.642 31.298 31.823 0.195 0.000 0.966 267 V HN 0.337 nan 8.190 nan 0.000 0.428 268 L N 0.660 121.999 121.223 0.194 0.000 2.352 268 L HA 0.589 4.926 4.340 -0.006 0.000 0.269 268 L C -2.200 174.696 176.870 0.044 0.000 1.034 268 L CA -2.096 52.824 54.840 0.134 0.000 0.806 268 L CB 1.298 43.408 42.059 0.086 0.000 1.244 268 L HN 0.010 nan 8.230 nan 0.000 0.447 269 P HA -0.067 nan 4.420 nan 0.000 0.261 269 P C -0.548 176.690 177.300 -0.103 0.000 1.173 269 P CA 0.368 63.429 63.100 -0.064 0.000 0.760 269 P CB 0.512 32.141 31.700 -0.118 0.000 0.783 270 S N 2.233 117.884 115.700 -0.082 0.000 2.562 270 S HA 0.256 4.722 4.470 -0.006 0.000 0.275 270 S C 0.930 175.374 174.600 -0.260 0.000 1.281 270 S CA -0.671 57.445 58.200 -0.139 0.000 1.045 270 S CB 0.326 63.551 63.200 0.041 0.000 0.962 270 S HN 0.284 nan 8.310 nan 0.000 0.503 271 V N 2.454 122.051 119.914 -0.528 0.000 3.578 271 V HA 0.373 4.490 4.120 -0.006 0.000 0.290 271 V C 0.885 176.722 176.094 -0.429 0.000 1.376 271 V CA -0.237 61.744 62.300 -0.532 0.000 1.083 271 V CB -1.183 30.235 31.823 -0.675 0.000 0.911 271 V HN 0.926 nan 8.190 nan 0.000 0.433 272 W N 1.588 122.863 121.300 -0.040 0.000 2.937 272 W HA 0.544 5.202 4.660 -0.004 0.000 0.245 272 W C 1.303 177.820 176.519 -0.002 0.000 1.306 272 W CA 0.682 58.030 57.345 0.005 0.000 1.470 272 W CB 0.173 29.663 29.460 0.051 0.000 1.132 272 W HN 0.576 nan 8.180 nan 0.000 0.675 279 V N 0.113 119.960 119.914 -0.112 0.000 2.688 279 V HA -0.087 4.029 4.120 -0.006 0.000 0.256 279 V C 1.938 177.941 176.094 -0.150 0.000 1.084 279 V CA 3.437 65.655 62.300 -0.136 0.000 1.103 279 V CB -0.094 31.701 31.823 -0.046 0.000 0.688 279 V HN 0.891 nan 8.190 nan 0.000 0.480 280 S N -1.464 114.182 115.700 -0.090 0.000 2.512 280 S HA 0.004 4.470 4.470 -0.006 0.000 0.216 280 S C 1.733 176.310 174.600 -0.038 0.000 1.006 280 S CA 0.793 58.979 58.200 -0.024 0.000 0.915 280 S CB 0.139 63.345 63.200 0.011 0.000 0.824 280 S HN 0.879 nan 8.310 nan 0.000 0.497 281 T N -0.267 114.226 114.554 -0.102 0.000 3.054 281 T HA 0.145 4.492 4.350 -0.006 0.000 0.255 281 T C 1.528 176.114 174.700 -0.191 0.000 1.035 281 T CA -0.143 61.898 62.100 -0.097 0.000 0.941 281 T CB -0.180 68.642 68.868 -0.076 0.000 1.026 281 T HN 0.492 nan 8.240 nan 0.000 0.533 282 R N 0.062 120.345 120.500 -0.362 0.000 2.241 282 R HA 0.063 4.400 4.340 -0.006 0.000 0.224 282 R C 0.839 176.786 176.300 -0.589 0.000 1.101 282 R CA 1.159 56.941 56.100 -0.529 0.000 0.995 282 R CB -0.893 28.983 30.300 -0.707 0.000 0.870 282 R HN 0.397 nan 8.270 nan 0.000 0.463 283 F N 1.842 121.688 119.950 -0.172 0.000 2.727 283 F HA 0.181 4.704 4.527 -0.006 0.000 0.302 283 F C 0.266 175.992 175.800 -0.124 0.000 1.097 283 F CA -0.955 56.928 58.000 -0.194 0.000 1.330 283 F CB -0.179 38.719 39.000 -0.170 0.000 1.084 283 F HN 0.163 nan 8.300 nan 0.000 0.578 284 E N -0.636 119.578 120.200 0.023 0.000 2.343 284 E HA 0.058 4.405 4.350 -0.006 0.000 0.269 284 E C -0.707 175.906 176.600 0.022 0.000 1.047 284 E CA -0.799 55.625 56.400 0.040 0.000 0.874 284 E CB 0.529 30.240 29.700 0.018 0.000 1.033 284 E HN 0.246 nan 8.360 nan 0.000 0.409 285 Y N 2.508 122.787 120.300 -0.035 0.000 2.544 285 Y HA 0.121 4.668 4.550 -0.006 0.000 0.330 285 Y C -0.583 175.287 175.900 -0.049 0.000 1.136 285 Y CA 0.485 58.558 58.100 -0.044 0.000 1.417 285 Y CB 0.489 38.930 38.460 -0.031 0.000 1.229 285 Y HN 0.426 nan 8.280 nan 0.000 0.532 286 K N 8.077 128.107 120.400 -0.617 0.000 2.427 286 K HA 0.245 4.562 4.320 -0.006 0.000 0.252 286 K C -2.224 173.985 176.600 -0.653 0.000 0.931 286 K CA -1.908 54.114 56.287 -0.443 0.000 0.793 286 K CB 2.190 34.537 32.500 -0.254 0.000 1.211 286 K HN 0.297 nan 8.250 nan 0.000 0.426 287 P HA -0.202 nan 4.420 nan 0.000 0.216 287 P C 0.305 177.467 177.300 -0.230 0.000 1.150 287 P CA 1.525 64.482 63.100 -0.239 0.000 0.837 287 P CB 0.306 31.976 31.700 -0.050 0.000 0.786 288 E N 0.249 120.327 120.200 -0.204 0.000 2.265 288 E HA -0.154 4.193 4.350 -0.006 0.000 0.196 288 E C 1.797 178.266 176.600 -0.219 0.000 0.996 288 E CA 0.887 57.178 56.400 -0.181 0.000 0.832 288 E CB -0.761 28.853 29.700 -0.144 0.000 0.756 288 E HN 0.465 nan 8.360 nan 0.000 0.491 289 R N 0.357 120.689 120.500 -0.280 0.000 2.317 289 R HA 0.129 4.465 4.340 -0.006 0.000 0.208 289 R C 0.078 176.224 176.300 -0.258 0.000 0.914 289 R CA 0.368 56.307 56.100 -0.270 0.000 1.060 289 R CB 0.117 30.240 30.300 -0.296 0.000 1.015 289 R HN -0.033 nan 8.270 nan 0.000 0.498 290 D N 1.202 121.444 120.400 -0.264 0.000 2.613 290 D HA 0.157 4.794 4.640 -0.006 0.000 0.312 290 D C -1.811 174.404 176.300 -0.142 0.000 1.202 290 D CA -2.090 51.821 54.000 -0.149 0.000 0.825 290 D CB 1.171 41.919 40.800 -0.087 0.000 1.113 290 D HN -0.050 nan 8.370 nan 0.000 0.502 291 P HA 0.032 nan 4.420 nan 0.000 0.245 291 P C -0.082 177.005 177.300 -0.355 0.000 1.206 291 P CA 0.196 63.047 63.100 -0.416 0.000 0.781 291 P CB 0.129 31.423 31.700 -0.676 0.000 0.994 292 Y N 0.129 120.495 120.300 0.109 0.000 2.736 292 Y HA 0.156 4.702 4.550 -0.006 0.000 0.293 292 Y C 1.981 178.019 175.900 0.229 0.000 1.062 292 Y CA -0.407 57.783 58.100 0.149 0.000 1.247 292 Y CB -0.919 37.639 38.460 0.164 0.000 1.200 292 Y HN -0.069 nan 8.280 nan 0.000 0.552 293 T N -3.021 111.684 114.554 0.251 0.000 2.929 293 T HA -0.153 4.194 4.350 -0.006 0.000 0.271 293 T C 1.506 176.326 174.700 0.200 0.000 1.085 293 T CA 1.242 63.468 62.100 0.209 0.000 1.125 293 T CB 0.046 68.998 68.868 0.140 0.000 0.874 293 T HN 0.275 nan 8.240 nan 0.000 0.494 294 K N 0.985 121.498 120.400 0.188 0.000 2.404 294 K HA 0.427 4.744 4.320 -0.006 0.000 0.194 294 K C 0.825 177.517 176.600 0.154 0.000 1.023 294 K CA 0.190 56.564 56.287 0.145 0.000 1.094 294 K CB 0.415 32.978 32.500 0.105 0.000 0.841 294 K HN 0.588 nan 8.250 nan 0.000 0.523 295 G N 1.097 110.025 108.800 0.213 0.000 2.317 295 G HA2 0.009 3.965 3.960 -0.006 0.000 0.445 295 G HA3 0.009 3.965 3.960 -0.006 0.000 0.445 295 G C -2.242 172.589 174.900 -0.114 0.000 1.486 295 G CA -1.133 44.040 45.100 0.121 0.000 0.991 295 G HN 0.003 nan 8.290 nan 0.000 0.660 296 L N 3.105 123.998 121.223 -0.550 0.000 2.265 296 L HA 0.634 4.971 4.340 -0.006 0.000 0.288 296 L C -1.533 175.060 176.870 -0.461 0.000 1.058 296 L CA -1.824 52.496 54.840 -0.867 0.000 0.809 296 L CB 0.852 42.120 42.059 -1.318 0.000 1.179 296 L HN 0.454 nan 8.230 nan 0.000 0.429 297 P HA 0.003 nan 4.420 nan 0.000 0.272 297 P C -0.205 176.987 177.300 -0.180 0.000 1.223 297 P CA -0.222 62.761 63.100 -0.195 0.000 0.784 297 P CB 0.820 32.447 31.700 -0.122 0.000 0.923 298 Q N 2.313 122.051 119.800 -0.104 0.000 2.152 298 Q HA -0.252 4.085 4.340 -0.006 0.000 0.206 298 Q C 1.923 177.881 176.000 -0.070 0.000 0.985 298 Q CA 2.635 58.392 55.803 -0.076 0.000 0.863 298 Q CB -0.733 27.980 28.738 -0.042 0.000 0.904 298 Q HN 0.640 nan 8.270 nan 0.000 0.422 299 E N -1.053 119.108 120.200 -0.064 0.000 2.110 299 E HA -0.189 4.157 4.350 -0.006 0.000 0.193 299 E C 1.627 178.189 176.600 -0.064 0.000 0.988 299 E CA 1.637 58.010 56.400 -0.045 0.000 0.804 299 E CB -0.396 29.289 29.700 -0.026 0.000 0.745 299 E HN 0.297 nan 8.360 nan 0.000 0.458 300 M N 0.494 120.018 119.600 -0.127 0.000 2.288 300 M HA -0.030 4.446 4.480 -0.006 0.000 0.266 300 M C 2.177 178.400 176.300 -0.128 0.000 1.072 300 M CA 1.415 56.620 55.300 -0.158 0.000 1.132 300 M CB -0.716 31.678 32.600 -0.344 0.000 1.386 300 M HN 0.266 nan 8.290 nan 0.000 0.432 301 Q N 0.335 120.054 119.800 -0.134 0.000 2.096 301 Q HA -0.202 4.134 4.340 -0.006 0.000 0.204 301 Q C 1.560 177.553 176.000 -0.013 0.000 0.982 301 Q CA 1.431 57.193 55.803 -0.069 0.000 0.850 301 Q CB -0.184 28.516 28.738 -0.063 0.000 0.901 301 Q HN 0.484 nan 8.270 nan 0.000 0.422 302 D N 0.735 121.125 120.400 -0.016 0.000 2.117 302 D HA -0.123 4.513 4.640 -0.006 0.000 0.197 302 D C 1.697 178.009 176.300 0.020 0.000 0.987 302 D CA 1.174 55.179 54.000 0.009 0.000 0.829 302 D CB -0.072 40.729 40.800 0.002 0.000 0.961 302 D HN 0.199 nan 8.370 nan 0.000 0.460 303 K N 0.106 120.510 120.400 0.007 0.000 2.057 303 K HA -0.123 4.193 4.320 -0.006 0.000 0.207 303 K C 2.094 178.714 176.600 0.032 0.000 1.049 303 K CA 0.471 56.768 56.287 0.017 0.000 0.931 303 K CB -0.221 32.285 32.500 0.010 0.000 0.714 303 K HN 0.042 nan 8.250 nan 0.000 0.440 304 L N 1.102 122.348 121.223 0.037 0.000 2.046 304 L HA -0.112 4.225 4.340 -0.006 0.000 0.208 304 L C 2.183 179.139 176.870 0.143 0.000 1.077 304 L CA 1.778 56.665 54.840 0.078 0.000 0.747 304 L CB -0.633 41.486 42.059 0.100 0.000 0.896 304 L HN 0.114 nan 8.230 nan 0.000 0.432 305 A N -0.563 122.330 122.820 0.122 0.000 1.902 305 A HA -0.221 4.096 4.320 -0.006 0.000 0.217 305 A C 2.326 179.986 177.584 0.127 0.000 1.181 305 A CA 1.837 53.957 52.037 0.137 0.000 0.623 305 A CB -0.596 18.458 19.000 0.091 0.000 0.818 305 A HN 0.423 nan 8.150 nan 0.000 0.443 306 K N 0.200 120.650 120.400 0.085 0.000 2.097 306 K HA -0.118 4.199 4.320 -0.006 0.000 0.205 306 K C 2.039 178.680 176.600 0.068 0.000 1.050 306 K CA 1.644 57.972 56.287 0.069 0.000 0.938 306 K CB -0.343 32.184 32.500 0.046 0.000 0.718 306 K HN 0.279 nan 8.250 nan 0.000 0.442 307 R N -0.537 119.994 120.500 0.052 0.000 2.073 307 R HA -0.104 4.233 4.340 -0.006 0.000 0.234 307 R C 1.987 178.303 176.300 0.026 0.000 1.134 307 R CA 1.768 57.872 56.100 0.006 0.000 0.952 307 R CB -1.164 29.108 30.300 -0.048 0.000 0.850 307 R HN 0.298 nan 8.270 nan 0.000 0.433 308 Y N 0.918 121.265 120.300 0.079 0.000 2.224 308 Y HA -0.114 4.432 4.550 -0.006 0.000 0.289 308 Y C 2.373 178.342 175.900 0.115 0.000 1.146 308 Y CA 1.898 60.070 58.100 0.120 0.000 1.182 308 Y CB -0.381 38.142 38.460 0.104 0.000 0.983 308 Y HN 0.340 nan 8.280 nan 0.000 0.524 309 E N 0.075 120.408 120.200 0.223 0.000 2.077 309 E HA -0.230 4.117 4.350 -0.006 0.000 0.193 309 E C 1.509 178.182 176.600 0.122 0.000 0.989 309 E CA 1.533 58.028 56.400 0.159 0.000 0.800 309 E CB -0.023 29.742 29.700 0.108 0.000 0.746 309 E HN 0.392 nan 8.360 nan 0.000 0.452 310 D N 0.618 121.061 120.400 0.070 0.000 2.123 310 D HA -0.180 4.456 4.640 -0.006 0.000 0.196 310 D C 2.132 178.393 176.300 -0.064 0.000 0.992 310 D CA 0.842 54.851 54.000 0.015 0.000 0.833 310 D CB -0.288 40.512 40.800 0.001 0.000 0.954 310 D HN 0.246 nan 8.370 nan 0.000 0.455 311 L N -0.571 120.581 121.223 -0.119 0.000 2.017 311 L HA -0.154 4.182 4.340 -0.006 0.000 0.208 311 L C 2.306 178.688 176.870 -0.813 0.000 1.073 311 L CA 0.897 55.451 54.840 -0.477 0.000 0.745 311 L CB -0.249 41.556 42.059 -0.423 0.000 0.894 311 L HN -0.038 nan 8.230 nan 0.000 0.432 312 F N -0.001 119.681 119.950 -0.448 0.000 2.407 312 F HA -0.140 4.385 4.527 -0.004 0.000 0.299 312 F C 2.364 178.176 175.800 0.021 0.000 1.097 312 F CA 1.027 58.892 58.000 -0.224 0.000 1.422 312 F CB -0.305 38.723 39.000 0.047 0.000 1.067 312 F HN -0.080 nan 8.300 nan 0.000 0.539 313 K N -0.166 120.307 120.400 0.122 0.000 2.057 313 K HA -0.198 4.119 4.320 -0.006 0.000 0.207 313 K C 1.991 178.648 176.600 0.095 0.000 1.049 313 K CA 1.342 57.702 56.287 0.122 0.000 0.931 313 K CB -0.560 31.988 32.500 0.081 0.000 0.714 313 K HN 0.148 nan 8.250 nan 0.000 0.440 314 L N 0.535 121.760 121.223 0.003 0.000 2.042 314 L HA -0.165 4.172 4.340 -0.006 0.000 0.210 314 L C 1.892 178.919 176.870 0.261 0.000 1.076 314 L CA 1.756 56.649 54.840 0.088 0.000 0.749 314 L CB -0.437 41.621 42.059 -0.001 0.000 0.893 314 L HN 0.043 nan 8.230 nan 0.000 0.432 315 F N -0.267 119.669 119.950 -0.024 0.000 2.146 315 F HA -0.126 4.397 4.527 -0.007 0.000 0.298 315 F C 2.481 178.462 175.800 0.302 0.000 1.096 315 F CA 0.949 58.930 58.000 -0.031 0.000 1.275 315 F CB -1.106 37.633 39.000 -0.436 0.000 1.008 315 F HN 0.081 nan 8.300 nan 0.000 0.480 316 I N 0.059 120.936 120.570 0.511 0.000 2.226 316 I HA -0.323 3.844 4.170 -0.006 0.000 0.245 316 I C 2.566 178.810 176.117 0.212 0.000 1.100 316 I CA 1.391 62.919 61.300 0.380 0.000 1.374 316 I CB -0.467 37.710 38.000 0.294 0.000 1.057 316 I HN 0.057 nan 8.210 nan 0.000 0.413 317 K N 0.299 120.780 120.400 0.136 0.000 2.113 317 K HA -0.208 4.108 4.320 -0.006 0.000 0.208 317 K C 1.231 177.714 176.600 -0.195 0.000 1.047 317 K CA 1.504 57.758 56.287 -0.056 0.000 0.928 317 K CB -0.036 32.392 32.500 -0.121 0.000 0.716 317 K HN 0.427 nan 8.250 nan 0.000 0.446 318 H N -0.094 119.084 119.070 0.179 0.000 2.503 318 H HA 0.098 4.651 4.556 -0.006 0.000 0.296 318 H C 1.395 176.834 175.328 0.184 0.000 1.097 318 H CA 0.483 56.625 56.048 0.158 0.000 1.055 318 H CB 0.668 30.521 29.762 0.152 0.000 1.580 318 H HN 0.328 nan 8.280 nan 0.000 0.546 319 S N 0.420 116.287 115.700 0.277 0.000 2.419 319 S HA -0.192 4.274 4.470 -0.006 0.000 0.235 319 S C 1.697 176.417 174.600 0.200 0.000 1.019 319 S CA 1.326 59.714 58.200 0.313 0.000 0.982 319 S CB -0.057 63.260 63.200 0.194 0.000 0.789 319 S HN 0.543 nan 8.310 nan 0.000 0.490 320 D N 1.760 122.245 120.400 0.142 0.000 2.263 320 D HA -0.163 4.473 4.640 -0.006 0.000 0.208 320 D C 1.479 177.842 176.300 0.105 0.000 0.971 320 D CA 0.974 55.035 54.000 0.101 0.000 0.867 320 D CB -0.269 40.580 40.800 0.082 0.000 0.929 320 D HN 0.533 nan 8.370 nan 0.000 0.492 321 K N -0.376 120.107 120.400 0.138 0.000 2.354 321 K HA 0.290 4.606 4.320 -0.006 0.000 0.194 321 K C 0.543 177.172 176.600 0.049 0.000 1.038 321 K CA -0.006 56.342 56.287 0.102 0.000 1.052 321 K CB 1.263 33.837 32.500 0.124 0.000 0.861 321 K HN 0.154 nan 8.250 nan 0.000 0.535 322 I N 1.312 121.919 120.570 0.061 0.000 2.378 322 I HA 0.081 4.248 4.170 -0.006 0.000 0.291 322 I C 0.042 176.128 176.117 -0.051 0.000 0.992 322 I CA -0.362 60.908 61.300 -0.049 0.000 1.154 322 I CB 1.824 39.758 38.000 -0.110 0.000 1.315 322 I HN -0.097 nan 8.210 nan 0.000 0.448 323 D N 4.011 124.240 120.400 -0.284 0.000 2.327 323 D HA 0.117 4.754 4.640 -0.006 0.000 0.205 323 D C 0.476 176.678 176.300 -0.163 0.000 0.989 323 D CA 0.816 54.648 54.000 -0.280 0.000 0.873 323 D CB 0.468 40.890 40.800 -0.630 0.000 0.955 323 D HN 0.396 nan 8.370 nan 0.000 0.515 324 R N -0.435 119.921 120.500 -0.239 0.000 2.604 324 R HA 0.595 4.931 4.340 -0.006 0.000 0.261 324 R C -2.051 174.095 176.300 -0.258 0.000 1.080 324 R CA -0.563 55.471 56.100 -0.110 0.000 0.917 324 R CB 1.406 31.729 30.300 0.038 0.000 1.252 324 R HN -0.109 nan 8.270 nan 0.000 0.456 325 A N 2.658 125.360 122.820 -0.195 0.000 2.363 325 A HA 0.515 4.831 4.320 -0.006 0.000 0.296 325 A C -1.032 176.540 177.584 -0.020 0.000 1.237 325 A CA -0.485 51.405 52.037 -0.244 0.000 0.773 325 A CB 1.654 20.405 19.000 -0.415 0.000 1.153 325 A HN 0.554 nan 8.150 nan 0.000 0.473 326 T N 2.749 117.284 114.554 -0.031 0.000 2.794 326 T HA 0.561 4.908 4.350 -0.006 0.000 0.280 326 T C -0.546 174.155 174.700 0.001 0.000 0.987 326 T CA 0.115 62.260 62.100 0.076 0.000 0.993 326 T CB 0.164 69.099 68.868 0.111 0.000 0.939 326 T HN 0.347 nan 8.240 nan 0.000 0.449 327 F N 1.466 121.546 119.950 0.218 0.000 2.384 327 F HA 0.281 4.805 4.527 -0.005 0.000 0.338 327 F C 0.714 176.646 175.800 0.221 0.000 1.103 327 F CA -0.864 57.294 58.000 0.263 0.000 1.157 327 F CB 0.865 40.024 39.000 0.266 0.000 1.167 327 F HN 0.579 nan 8.300 nan 0.000 0.529 328 W N 4.868 126.319 121.300 0.251 0.000 1.496 328 W HA 0.447 5.104 4.660 -0.005 0.000 0.422 328 W C 0.074 176.709 176.519 0.194 0.000 0.638 328 W CA 0.158 57.589 57.345 0.142 0.000 2.105 328 W CB -0.163 29.393 29.460 0.159 0.000 1.639 328 W HN 0.706 nan 8.180 nan 0.000 0.304 329 G N 0.052 108.802 108.800 -0.084 0.000 2.340 329 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.527 329 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.527 329 G C -0.671 174.225 174.900 -0.006 0.000 1.381 329 G CA -0.605 44.447 45.100 -0.079 0.000 1.001 329 G HN 0.028 nan 8.290 nan 0.000 0.626 330 V N 0.241 120.136 119.914 -0.031 0.000 2.599 330 V HA 0.391 4.508 4.120 -0.006 0.000 0.237 330 V C 1.600 177.796 176.094 0.170 0.000 1.081 330 V CA 2.136 64.457 62.300 0.034 0.000 1.107 330 V CB 0.194 31.973 31.823 -0.073 0.000 0.808 330 V HN 1.527 nan 8.190 nan 0.000 0.486 331 S N -0.981 114.782 115.700 0.105 0.000 2.600 331 S HA 0.371 4.837 4.470 -0.006 0.000 0.300 331 S C 0.173 174.845 174.600 0.121 0.000 1.087 331 S CA -0.566 57.722 58.200 0.147 0.000 0.965 331 S CB 1.832 65.088 63.200 0.093 0.000 1.089 331 S HN 0.213 nan 8.310 nan 0.000 0.496 332 D N 1.444 121.917 120.400 0.123 0.000 2.221 332 D HA -0.119 4.518 4.640 -0.006 0.000 0.204 332 D C 1.482 177.801 176.300 0.032 0.000 0.982 332 D CA 1.492 55.541 54.000 0.083 0.000 0.857 332 D CB -0.271 40.557 40.800 0.047 0.000 0.934 332 D HN 0.824 nan 8.370 nan 0.000 0.475 333 D N 0.364 120.783 120.400 0.032 0.000 2.310 333 D HA -0.090 4.547 4.640 -0.006 0.000 0.212 333 D C 1.072 177.390 176.300 0.030 0.000 0.965 333 D CA 0.655 54.664 54.000 0.016 0.000 0.879 333 D CB -0.048 40.762 40.800 0.017 0.000 0.921 333 D HN 0.149 nan 8.370 nan 0.000 0.510 334 A N 0.161 123.009 122.820 0.047 0.000 2.637 334 A HA 0.279 4.596 4.320 -0.006 0.000 0.293 334 A C 0.532 178.179 177.584 0.104 0.000 1.216 334 A CA -0.427 51.641 52.037 0.052 0.000 0.956 334 A CB 0.170 19.177 19.000 0.012 0.000 1.174 334 A HN 0.118 nan 8.150 nan 0.000 0.525 335 S N 0.460 116.249 115.700 0.147 0.000 2.537 335 S HA 0.298 4.765 4.470 -0.006 0.000 0.275 335 S C 1.119 175.909 174.600 0.317 0.000 1.272 335 S CA -0.368 57.991 58.200 0.265 0.000 1.050 335 S CB 0.218 63.566 63.200 0.248 0.000 0.961 335 S HN 0.698 nan 8.310 nan 0.000 0.496 336 W N 5.915 127.328 121.300 0.189 0.000 2.421 336 W HA -0.050 4.606 4.660 -0.006 0.000 0.270 336 W C 0.591 177.245 176.519 0.225 0.000 1.233 336 W CA 0.509 57.974 57.345 0.200 0.000 1.226 336 W CB -1.143 28.460 29.460 0.239 0.000 1.121 336 W HN 0.630 nan 8.180 nan 0.000 0.579 337 L N 1.611 122.686 121.223 -0.247 0.000 2.465 337 L HA -0.121 4.215 4.340 -0.006 0.000 0.224 337 L C 2.145 178.968 176.870 -0.079 0.000 1.145 337 L CA 0.637 55.282 54.840 -0.326 0.000 0.834 337 L CB -0.809 41.135 42.059 -0.192 0.000 0.944 337 L HN -0.071 nan 8.230 nan 0.000 0.451 338 N N 0.640 119.345 118.700 0.007 0.000 2.309 338 N HA -0.097 4.639 4.740 -0.006 0.000 0.182 338 N C 1.694 177.227 175.510 0.038 0.000 1.018 338 N CA 1.486 54.549 53.050 0.021 0.000 0.876 338 N CB -0.039 38.465 38.487 0.028 0.000 0.972 338 N HN 0.350 nan 8.380 nan 0.000 0.434 339 G N -1.928 106.912 108.800 0.067 0.000 3.192 339 G HA2 0.182 4.139 3.960 -0.006 0.000 0.239 339 G HA3 0.182 4.139 3.960 -0.006 0.000 0.239 339 G C -0.401 174.573 174.900 0.122 0.000 1.084 339 G CA -0.201 44.955 45.100 0.094 0.000 0.784 339 G HN 0.157 nan 8.290 nan 0.000 0.540 340 F N 1.335 121.205 119.950 -0.134 0.000 2.561 340 F HA 0.540 5.063 4.527 -0.006 0.000 0.313 340 F C -2.149 173.496 175.800 -0.259 0.000 1.126 340 F CA -2.413 55.466 58.000 -0.201 0.000 0.918 340 F CB 3.303 42.114 39.000 -0.314 0.000 1.199 340 F HN -0.152 nan 8.300 nan 0.000 0.444 341 P HA 0.184 nan 4.420 nan 0.000 0.255 341 P C -0.263 176.747 177.300 -0.483 0.000 1.248 341 P CA 0.746 63.104 63.100 -1.236 0.000 0.807 341 P CB 0.683 31.700 31.700 -1.139 0.000 1.150 342 I N 1.645 122.070 120.570 -0.242 0.000 2.406 342 I HA 0.337 4.504 4.170 -0.006 0.000 0.290 342 I C -2.545 173.584 176.117 0.019 0.000 0.999 342 I CA -3.160 58.101 61.300 -0.065 0.000 1.124 342 I CB 2.317 40.283 38.000 -0.057 0.000 1.289 342 I HN -0.330 nan 8.210 nan 0.000 0.441 343 P HA 0.127 nan 4.420 nan 0.000 0.268 343 P C 0.673 178.014 177.300 0.068 0.000 1.205 343 P CA 0.415 63.550 63.100 0.058 0.000 0.771 343 P CB 0.672 32.395 31.700 0.039 0.000 0.858 344 G N 1.388 110.205 108.800 0.028 0.000 2.147 344 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.244 344 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.244 344 G C 0.259 175.192 174.900 0.055 0.000 1.005 344 G CA -0.368 44.714 45.100 -0.030 0.000 0.713 344 G HN 0.521 nan 8.290 nan 0.000 0.515 345 R N -0.520 120.058 120.500 0.129 0.000 2.546 345 R HA 0.563 4.900 4.340 -0.006 0.000 0.266 345 R C -0.286 176.060 176.300 0.075 0.000 1.086 345 R CA -0.027 56.170 56.100 0.162 0.000 1.160 345 R CB 0.552 30.919 30.300 0.112 0.000 1.138 345 R HN 0.124 nan 8.270 nan 0.000 0.567 346 T N 1.665 116.267 114.554 0.080 0.000 2.947 346 T HA 0.191 4.538 4.350 -0.006 0.000 0.337 346 T C -0.275 174.396 174.700 -0.049 0.000 1.139 346 T CA -0.587 61.505 62.100 -0.012 0.000 0.992 346 T CB 0.179 69.076 68.868 0.048 0.000 1.043 346 T HN 0.321 nan 8.240 nan 0.000 0.498 347 N N 1.488 120.106 118.700 -0.137 0.000 2.502 347 N HA 0.416 5.152 4.740 -0.006 0.000 0.280 347 N C -1.202 174.121 175.510 -0.311 0.000 1.223 347 N CA -0.679 52.352 53.050 -0.032 0.000 0.966 347 N CB 1.091 39.608 38.487 0.051 0.000 1.203 347 N HN 0.470 nan 8.380 nan 0.000 0.565 348 Y N -0.181 120.203 120.300 0.139 0.000 2.501 348 Y HA 0.345 4.891 4.550 -0.006 0.000 0.331 348 Y C -1.790 174.212 175.900 0.170 0.000 0.950 348 Y CA -1.015 57.162 58.100 0.129 0.000 1.120 348 Y CB 1.462 39.970 38.460 0.080 0.000 1.154 348 Y HN 0.467 nan 8.280 nan 0.000 0.630 349 P HA 0.113 nan 4.420 nan 0.000 0.257 349 P C 0.030 177.603 177.300 0.456 0.000 1.241 349 P CA 0.880 64.189 63.100 0.347 0.000 0.816 349 P CB 1.056 32.956 31.700 0.334 0.000 1.150 350 L N -1.879 119.563 121.223 0.365 0.000 2.293 350 L HA 0.384 4.721 4.340 -0.006 0.000 0.264 350 L C 1.428 178.340 176.870 0.069 0.000 1.029 350 L CA -1.024 53.997 54.840 0.303 0.000 0.897 350 L CB 0.698 42.917 42.059 0.266 0.000 1.497 350 L HN -0.332 nan 8.230 nan 0.000 0.495 351 L N -0.451 120.655 121.223 -0.194 0.000 2.509 351 L HA 0.187 4.523 4.340 -0.006 0.000 0.222 351 L C -0.552 175.865 176.870 -0.756 0.000 1.123 351 L CA 0.513 55.019 54.840 -0.556 0.000 0.856 351 L CB 0.096 41.627 42.059 -0.880 0.000 0.985 351 L HN 0.241 nan 8.230 nan 0.000 0.456 352 F N 0.040 119.926 119.950 -0.106 0.000 2.520 352 F HA 0.270 4.794 4.527 -0.006 0.000 0.322 352 F C 0.340 176.132 175.800 -0.013 0.000 1.103 352 F CA -1.747 56.193 58.000 -0.100 0.000 0.926 352 F CB 1.123 40.052 39.000 -0.118 0.000 1.154 352 F HN -0.088 nan 8.300 nan 0.000 0.453 353 D N 1.143 121.632 120.400 0.149 0.000 2.447 353 D HA 0.175 4.812 4.640 -0.006 0.000 0.265 353 D C 0.873 177.245 176.300 0.121 0.000 1.250 353 D CA -0.486 53.597 54.000 0.139 0.000 1.046 353 D CB 0.570 41.447 40.800 0.128 0.000 1.095 353 D HN 0.518 nan 8.370 nan 0.000 0.555 354 R N -1.093 119.467 120.500 0.100 0.000 2.285 354 R HA -0.011 4.325 4.340 -0.006 0.000 0.213 354 R C 1.110 177.444 176.300 0.056 0.000 1.068 354 R CA 0.833 56.972 56.100 0.066 0.000 1.004 354 R CB -0.096 30.235 30.300 0.051 0.000 0.873 354 R HN 0.384 nan 8.270 nan 0.000 0.467 355 K N 0.455 120.893 120.400 0.064 0.000 2.397 355 K HA 0.192 4.509 4.320 -0.006 0.000 0.202 355 K C 0.049 176.675 176.600 0.043 0.000 1.022 355 K CA -0.008 56.308 56.287 0.048 0.000 1.141 355 K CB 0.505 33.034 32.500 0.049 0.000 0.857 355 K HN 0.043 nan 8.250 nan 0.000 0.514 356 L N 0.129 121.387 121.223 0.059 0.000 4.696 356 L HA -0.282 4.055 4.340 -0.006 0.000 0.425 356 L C -0.559 176.380 176.870 0.114 0.000 1.115 356 L CA 0.501 55.372 54.840 0.051 0.000 0.996 356 L CB -1.597 40.439 42.059 -0.039 0.000 2.077 356 L HN 0.304 nan 8.230 nan 0.000 0.792 357 Q N 1.390 121.261 119.800 0.119 0.000 2.259 357 Q HA 0.392 4.729 4.340 -0.006 0.000 0.249 357 Q C -1.967 174.069 176.000 0.060 0.000 0.914 357 Q CA -1.955 53.908 55.803 0.100 0.000 0.904 357 Q CB 0.560 29.341 28.738 0.071 0.000 1.213 357 Q HN 0.045 nan 8.270 nan 0.000 0.428 358 P HA 0.044 nan 4.420 nan 0.000 0.268 358 P C -0.496 176.650 177.300 -0.258 0.000 1.204 358 P CA 0.125 62.868 63.100 -0.594 0.000 0.768 358 P CB 0.835 31.869 31.700 -1.111 0.000 0.842 359 K N 1.912 122.125 120.400 -0.311 0.000 2.098 359 K HA 0.116 4.432 4.320 -0.006 0.000 0.244 359 K C 0.997 177.607 176.600 0.017 0.000 1.014 359 K CA -0.404 55.834 56.287 -0.082 0.000 0.917 359 K CB 0.231 32.688 32.500 -0.072 0.000 1.072 359 K HN 0.262 nan 8.250 nan 0.000 0.477 360 D N 0.826 121.294 120.400 0.112 0.000 2.158 360 D HA -0.228 4.408 4.640 -0.006 0.000 0.197 360 D C 1.659 178.029 176.300 0.116 0.000 0.995 360 D CA 1.776 55.889 54.000 0.188 0.000 0.846 360 D CB -0.087 40.781 40.800 0.113 0.000 0.941 360 D HN 0.609 nan 8.370 nan 0.000 0.456 361 A N 0.030 122.870 122.820 0.033 0.000 1.917 361 A HA -0.268 4.048 4.320 -0.006 0.000 0.219 361 A C 2.086 179.563 177.584 -0.179 0.000 1.182 361 A CA 1.540 53.566 52.037 -0.017 0.000 0.633 361 A CB -1.178 17.844 19.000 0.036 0.000 0.819 361 A HN 0.446 nan 8.150 nan 0.000 0.448 362 Y N -0.408 119.616 120.300 -0.462 0.000 2.114 362 Y HA -0.272 4.274 4.550 -0.006 0.000 0.282 362 Y C 1.919 177.513 175.900 -0.510 0.000 1.165 362 Y CA 2.264 59.964 58.100 -0.667 0.000 1.148 362 Y CB -0.499 37.353 38.460 -1.014 0.000 0.972 362 Y HN 0.279 nan 8.280 nan 0.000 0.504 363 F N 0.184 120.091 119.950 -0.073 0.000 2.186 363 F HA -0.143 4.380 4.527 -0.006 0.000 0.299 363 F C 2.343 178.065 175.800 -0.130 0.000 1.090 363 F CA 1.237 59.173 58.000 -0.106 0.000 1.307 363 F CB -0.571 38.437 39.000 0.012 0.000 1.019 363 F HN -0.047 nan 8.300 nan 0.000 0.489 364 R N -0.058 120.471 120.500 0.048 0.000 2.096 364 R HA -0.112 4.224 4.340 -0.006 0.000 0.235 364 R C 2.134 178.417 176.300 -0.028 0.000 1.127 364 R CA 0.877 56.991 56.100 0.024 0.000 0.968 364 R CB -1.188 29.139 30.300 0.044 0.000 0.861 364 R HN 0.283 nan 8.270 nan 0.000 0.440 365 L N 0.675 121.811 121.223 -0.144 0.000 2.056 365 L HA -0.077 4.260 4.340 -0.006 0.000 0.207 365 L C 2.424 179.268 176.870 -0.043 0.000 1.078 365 L CA 1.369 56.128 54.840 -0.136 0.000 0.749 365 L CB -0.785 41.015 42.059 -0.432 0.000 0.901 365 L HN 0.085 nan 8.230 nan 0.000 0.433 366 L N -0.942 120.150 121.223 -0.217 0.000 2.046 366 L HA -0.226 4.111 4.340 -0.006 0.000 0.208 366 L C 2.146 178.961 176.870 -0.092 0.000 1.077 366 L CA 1.144 55.877 54.840 -0.178 0.000 0.747 366 L CB -0.679 41.229 42.059 -0.251 0.000 0.896 366 L HN 0.261 nan 8.230 nan 0.000 0.432 367 D N 0.182 120.557 120.400 -0.043 0.000 2.178 367 D HA -0.143 4.493 4.640 -0.006 0.000 0.201 367 D C 2.392 178.675 176.300 -0.028 0.000 0.980 367 D CA 0.979 54.966 54.000 -0.022 0.000 0.842 367 D CB -0.124 40.682 40.800 0.010 0.000 0.948 367 D HN 0.263 nan 8.370 nan 0.000 0.472 368 L N 0.337 121.559 121.223 -0.002 0.000 2.079 368 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 368 L C 2.268 179.103 176.870 -0.059 0.000 1.081 368 L CA 1.068 55.920 54.840 0.019 0.000 0.752 368 L CB -0.163 41.969 42.059 0.122 0.000 0.896 368 L HN -0.051 nan 8.230 nan 0.000 0.433 369 K N -0.489 119.814 120.400 -0.162 0.000 2.202 369 K HA 0.011 4.328 4.320 -0.006 0.000 0.201 369 K C 2.212 178.717 176.600 -0.158 0.000 1.051 369 K CA 0.572 56.716 56.287 -0.239 0.000 0.977 369 K CB -0.075 32.135 32.500 -0.483 0.000 0.792 369 K HN 0.047 nan 8.250 nan 0.000 0.469 370 R N 0.931 121.352 120.500 -0.132 0.000 2.096 370 R HA 0.047 4.384 4.340 -0.006 0.000 0.235 370 R C 1.835 178.055 176.300 -0.133 0.000 1.127 370 R CA 0.865 56.900 56.100 -0.109 0.000 0.968 370 R CB -0.438 29.816 30.300 -0.077 0.000 0.861 370 R HN 0.110 nan 8.270 nan 0.000 0.440 371 L N 0.300 121.441 121.223 -0.138 0.000 2.700 371 L HA 0.231 4.568 4.340 -0.006 0.000 0.234 371 L C 0.281 176.966 176.870 -0.309 0.000 1.156 371 L CA -0.375 54.344 54.840 -0.202 0.000 0.946 371 L CB -0.015 41.980 42.059 -0.107 0.000 1.216 371 L HN 0.154 nan 8.230 nan 0.000 0.493 372 E N 0.971 121.028 120.200 -0.238 0.000 2.413 372 E HA -0.020 4.327 4.350 -0.006 0.000 0.263 372 E C -0.436 175.858 176.600 -0.511 0.000 1.015 372 E CA -0.053 56.223 56.400 -0.206 0.000 0.916 372 E CB 0.489 30.160 29.700 -0.050 0.000 0.947 372 E HN 0.207 nan 8.360 nan 0.000 0.440 373 H N 3.859 122.779 119.070 -0.250 0.000 2.519 373 H HA 0.258 4.811 4.556 -0.006 0.000 0.316 373 H C -0.654 174.519 175.328 -0.258 0.000 1.065 373 H CA -0.537 55.340 56.048 -0.284 0.000 1.264 373 H CB 0.681 30.383 29.762 -0.099 0.000 1.413 373 H HN 0.571 nan 8.280 nan 0.000 0.465 374 H N -0.359 118.746 119.070 0.059 0.000 2.941 374 H HA 0.367 4.920 4.556 -0.006 0.000 0.344 374 H C -0.328 175.051 175.328 0.086 0.000 1.235 374 H CA -0.936 55.093 56.048 -0.032 0.000 1.149 374 H CB 0.855 30.543 29.762 -0.124 0.000 1.885 374 H HN 0.587 nan 8.280 nan 0.000 0.558 375 H N 0.000 119.166 119.070 0.160 0.000 2.539 375 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 375 H CA 0.000 56.100 56.048 0.087 0.000 1.023 375 H CB 0.000 29.797 29.762 0.058 0.000 1.292 375 H HN 0.000 nan 8.280 nan 0.000 0.496