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 1uqz_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 DVLPSVWELP DATA SEQUENCE VAEVSTRFEY KPERDPYTKG LPQEMQDKLA KRYEDLFKLF IKHSDKIDRA DATA SEQUENCE TFWGVSDDAS WLNGFPIPGR TNYPLLFDRK LQPKDAYFRL LDLKRLEH 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 3.956 3.960 -0.006 0.000 0.244 26 G C 0.000 174.908 174.900 0.013 0.000 0.946 26 G CA 0.000 45.134 45.100 0.057 0.000 0.502 27 L N 0.137 121.355 121.223 -0.008 0.000 2.012 27 L HA -0.086 4.250 4.340 -0.006 0.000 0.210 27 L C 3.071 180.031 176.870 0.150 0.000 1.073 27 L CA 2.330 57.187 54.840 0.029 0.000 0.748 27 L CB -0.388 41.638 42.059 -0.055 0.000 0.891 27 L HN 0.782 nan 8.230 nan 0.000 0.431 28 K N -0.568 119.877 120.400 0.074 0.000 2.152 28 K HA -0.117 4.199 4.320 -0.006 0.000 0.206 28 K C 1.893 178.554 176.600 0.101 0.000 1.048 28 K CA 1.872 58.233 56.287 0.124 0.000 0.933 28 K CB -0.544 32.013 32.500 0.095 0.000 0.721 28 K HN 0.054 nan 8.250 nan 0.000 0.447 29 S N 0.819 116.551 115.700 0.053 0.000 2.377 29 S HA 0.058 4.524 4.470 -0.006 0.000 0.223 29 S C 2.253 176.843 174.600 -0.017 0.000 1.030 29 S CA 0.656 58.866 58.200 0.017 0.000 0.970 29 S CB -0.396 62.805 63.200 0.001 0.000 0.830 29 S HN 0.522 nan 8.310 nan 0.000 0.473 30 A N 0.527 123.333 122.820 -0.023 0.000 1.917 30 A HA -0.120 4.196 4.320 -0.006 0.000 0.219 30 A C 1.508 178.910 177.584 -0.304 0.000 1.182 30 A CA 1.475 53.418 52.037 -0.156 0.000 0.633 30 A CB -0.768 18.137 19.000 -0.160 0.000 0.819 30 A HN 0.597 nan 8.150 nan 0.000 0.448 31 Y N -0.669 119.591 120.300 -0.066 0.000 2.493 31 Y HA 0.163 4.709 4.550 -0.007 0.000 0.275 31 Y C 1.864 177.663 175.900 -0.169 0.000 1.183 31 Y CA 0.351 58.369 58.100 -0.137 0.000 1.258 31 Y CB 0.022 38.445 38.460 -0.061 0.000 1.108 31 Y HN 0.351 nan 8.280 nan 0.000 0.521 32 K N 0.626 121.014 120.400 -0.021 0.000 2.074 32 K HA -0.208 4.108 4.320 -0.006 0.000 0.209 32 K C 0.725 177.290 176.600 -0.059 0.000 1.048 32 K CA 2.150 58.426 56.287 -0.019 0.000 0.926 32 K CB 0.010 32.498 32.500 -0.020 0.000 0.713 32 K HN 0.260 nan 8.250 nan 0.000 0.444 33 D N -0.378 119.962 120.400 -0.100 0.000 2.363 33 D HA -0.036 4.600 4.640 -0.006 0.000 0.226 33 D C 0.703 176.927 176.300 -0.127 0.000 1.020 33 D CA 0.656 54.599 54.000 -0.095 0.000 0.892 33 D CB 0.068 40.812 40.800 -0.092 0.000 0.900 33 D HN 0.395 nan 8.370 nan 0.000 0.531 34 N N -0.616 117.940 118.700 -0.239 0.000 2.622 34 N HA 0.160 4.896 4.740 -0.006 0.000 0.213 34 N C -0.191 175.127 175.510 -0.320 0.000 1.037 34 N CA 0.298 53.092 53.050 -0.426 0.000 0.999 34 N CB 0.519 38.430 38.487 -0.960 0.000 1.342 34 N HN 0.030 nan 8.380 nan 0.000 0.465 35 F N -1.211 118.810 119.950 0.120 0.000 2.770 35 F HA 0.430 4.953 4.527 -0.007 0.000 0.313 35 F C -1.387 174.448 175.800 0.058 0.000 1.154 35 F CA -1.555 56.465 58.000 0.035 0.000 0.923 35 F CB 0.544 39.532 39.000 -0.020 0.000 1.301 35 F HN -0.303 nan 8.300 nan 0.000 0.449 36 L N 2.889 124.263 121.223 0.251 0.000 2.483 36 L HA 0.266 4.602 4.340 -0.006 0.000 0.276 36 L C -0.272 176.787 176.870 0.315 0.000 1.213 36 L CA -0.167 54.782 54.840 0.183 0.000 0.843 36 L CB 0.159 42.211 42.059 -0.011 0.000 1.107 36 L HN 0.383 nan 8.230 nan 0.000 0.487 37 I N 1.875 122.643 120.570 0.331 0.000 2.410 37 I HA 0.444 4.610 4.170 -0.006 0.000 0.286 37 I C 0.460 176.906 176.117 0.548 0.000 1.009 37 I CA 0.021 61.594 61.300 0.454 0.000 1.111 37 I CB 1.061 39.323 38.000 0.435 0.000 1.262 37 I HN 0.622 nan 8.210 nan 0.000 0.443 38 G N 4.185 113.290 108.800 0.508 0.000 2.600 38 G HA2 0.859 4.815 3.960 -0.006 0.000 0.303 38 G HA3 0.859 4.815 3.960 -0.006 0.000 0.303 38 G C -1.485 173.462 174.900 0.078 0.000 1.253 38 G CA -0.651 44.645 45.100 0.328 0.000 0.974 38 G HN 0.718 nan 8.290 nan 0.000 0.483 39 A N -0.767 121.866 122.820 -0.311 0.000 2.486 39 A HA 0.828 5.144 4.320 -0.006 0.000 0.300 39 A C -0.028 177.354 177.584 -0.337 0.000 1.048 39 A CA -0.046 51.682 52.037 -0.514 0.000 0.696 39 A CB 1.418 19.645 19.000 -1.289 0.000 1.278 39 A HN 2.029 nan 8.150 nan 0.000 0.405 40 A N 2.063 124.642 122.820 -0.402 0.000 2.454 40 A HA 0.600 4.916 4.320 -0.006 0.000 0.260 40 A C -0.314 176.969 177.584 -0.501 0.000 1.106 40 A CA 0.079 51.723 52.037 -0.654 0.000 0.780 40 A CB -0.296 17.765 19.000 -1.565 0.000 1.044 40 A HN 0.825 nan 8.150 nan 0.000 0.498 41 L N 3.254 124.276 121.223 -0.335 0.000 2.313 41 L HA 0.310 4.646 4.340 -0.006 0.000 0.283 41 L C 0.168 176.908 176.870 -0.217 0.000 1.013 41 L CA -1.008 53.681 54.840 -0.252 0.000 0.816 41 L CB 1.535 43.480 42.059 -0.190 0.000 1.236 41 L HN 0.959 nan 8.230 nan 0.000 0.419 42 N N 2.164 120.742 118.700 -0.202 0.000 2.347 42 N HA 0.216 4.953 4.740 -0.006 0.000 0.253 42 N C 0.828 176.284 175.510 -0.090 0.000 1.274 42 N CA 0.039 53.008 53.050 -0.134 0.000 0.941 42 N CB 0.746 39.174 38.487 -0.098 0.000 1.200 42 N HN 0.600 nan 8.380 nan 0.000 0.514 43 A N -0.482 122.311 122.820 -0.045 0.000 1.933 43 A HA -0.121 4.195 4.320 -0.006 0.000 0.218 43 A C 1.993 179.560 177.584 -0.028 0.000 1.175 43 A CA 1.822 53.851 52.037 -0.014 0.000 0.628 43 A CB -1.475 17.534 19.000 0.016 0.000 0.814 43 A HN 0.799 nan 8.150 nan 0.000 0.444 44 T N 0.449 114.981 114.554 -0.036 0.000 2.708 44 T HA -0.098 4.248 4.350 -0.006 0.000 0.266 44 T C 1.801 176.459 174.700 -0.071 0.000 1.037 44 T CA 1.570 63.649 62.100 -0.035 0.000 1.146 44 T CB -0.403 68.449 68.868 -0.026 0.000 0.865 44 T HN 0.451 nan 8.240 nan 0.000 0.435 45 I N 1.404 121.901 120.570 -0.122 0.000 2.179 45 I HA -0.142 4.025 4.170 -0.006 0.000 0.242 45 I C 2.883 178.789 176.117 -0.352 0.000 1.088 45 I CA 1.161 62.339 61.300 -0.204 0.000 1.357 45 I CB -0.505 37.351 38.000 -0.240 0.000 1.051 45 I HN 0.172 nan 8.210 nan 0.000 0.409 46 A N 0.774 123.376 122.820 -0.363 0.000 2.172 46 A HA -0.165 4.151 4.320 -0.006 0.000 0.216 46 A C 2.417 179.898 177.584 -0.173 0.000 1.154 46 A CA 1.608 53.349 52.037 -0.493 0.000 0.701 46 A CB -0.707 18.187 19.000 -0.177 0.000 0.789 46 A HN 0.561 nan 8.150 nan 0.000 0.465 47 S N -1.280 114.385 115.700 -0.059 0.000 2.442 47 S HA 0.192 4.658 4.470 -0.006 0.000 0.236 47 S C 1.669 176.340 174.600 0.117 0.000 1.007 47 S CA 1.403 59.630 58.200 0.044 0.000 0.965 47 S CB -0.715 62.505 63.200 0.033 0.000 0.773 47 S HN 1.944 nan 8.310 nan 0.000 0.504 48 G N 0.458 109.346 108.800 0.147 0.000 2.159 48 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.256 48 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.256 48 G C 0.854 175.847 174.900 0.155 0.000 0.977 48 G CA 0.287 45.557 45.100 0.282 0.000 0.652 48 G HN 1.322 nan 8.290 nan 0.000 0.531 49 A N -0.484 122.389 122.820 0.088 0.000 2.067 49 A HA 0.307 4.623 4.320 -0.006 0.000 0.217 49 A C 1.176 178.789 177.584 0.049 0.000 1.156 49 A CA 1.495 53.568 52.037 0.059 0.000 0.683 49 A CB 0.051 19.075 19.000 0.040 0.000 0.808 49 A HN 0.460 nan 8.150 nan 0.000 0.455 50 D N 0.075 120.504 120.400 0.047 0.000 2.456 50 D HA 0.231 4.867 4.640 -0.006 0.000 0.219 50 D C 1.043 177.366 176.300 0.040 0.000 1.126 50 D CA -0.098 53.919 54.000 0.028 0.000 0.890 50 D CB 0.990 41.792 40.800 0.003 0.000 1.025 50 D HN 0.454 nan 8.370 nan 0.000 0.511 51 E N 4.025 124.245 120.200 0.034 0.000 2.150 51 E HA -0.184 4.162 4.350 -0.006 0.000 0.193 51 E C 1.740 178.349 176.600 0.014 0.000 0.985 51 E CA 0.950 57.371 56.400 0.035 0.000 0.814 51 E CB -0.025 29.692 29.700 0.028 0.000 0.752 51 E HN 0.362 nan 8.360 nan 0.000 0.466 52 R N 0.178 120.678 120.500 0.000 0.000 2.073 52 R HA -0.040 4.296 4.340 -0.006 0.000 0.234 52 R C 2.356 178.632 176.300 -0.039 0.000 1.134 52 R CA 1.610 57.698 56.100 -0.020 0.000 0.952 52 R CB -0.326 29.961 30.300 -0.022 0.000 0.850 52 R HN 0.327 nan 8.270 nan 0.000 0.433 53 L N 0.862 122.065 121.223 -0.032 0.000 2.093 53 L HA -0.179 4.157 4.340 -0.006 0.000 0.208 53 L C 1.871 178.735 176.870 -0.009 0.000 1.085 53 L CA 0.971 55.783 54.840 -0.047 0.000 0.755 53 L CB -0.419 41.609 42.059 -0.052 0.000 0.904 53 L HN 0.288 nan 8.230 nan 0.000 0.435 54 N N -0.693 118.030 118.700 0.039 0.000 2.104 54 N HA -0.162 4.574 4.740 -0.006 0.000 0.190 54 N C 1.767 177.238 175.510 -0.065 0.000 1.024 54 N CA 1.862 54.933 53.050 0.036 0.000 0.853 54 N CB -0.620 37.924 38.487 0.095 0.000 1.008 54 N HN 0.265 nan 8.380 nan 0.000 0.424 55 T N 2.121 116.652 114.554 -0.038 0.000 2.737 55 T HA -0.025 4.321 4.350 -0.006 0.000 0.265 55 T C 2.059 176.713 174.700 -0.077 0.000 1.038 55 T CA 0.457 62.528 62.100 -0.049 0.000 1.144 55 T CB -0.344 68.504 68.868 -0.033 0.000 0.866 55 T HN 0.164 nan 8.240 nan 0.000 0.434 56 L N 0.479 121.640 121.223 -0.104 0.000 2.012 56 L HA -0.090 4.246 4.340 -0.006 0.000 0.210 56 L C 2.303 179.097 176.870 -0.128 0.000 1.073 56 L CA 1.592 56.325 54.840 -0.178 0.000 0.748 56 L CB -0.325 41.561 42.059 -0.288 0.000 0.891 56 L HN 0.270 nan 8.230 nan 0.000 0.431 57 I N -0.133 120.423 120.570 -0.024 0.000 2.226 57 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 57 I C 2.724 178.882 176.117 0.068 0.000 1.100 57 I CA 1.164 62.557 61.300 0.156 0.000 1.374 57 I CB -0.501 37.607 38.000 0.180 0.000 1.057 57 I HN 0.344 nan 8.210 nan 0.000 0.413 58 A N 0.485 123.257 122.820 -0.080 0.000 1.969 58 A HA -0.242 4.074 4.320 -0.006 0.000 0.218 58 A C 2.392 179.955 177.584 -0.035 0.000 1.169 58 A CA 1.741 53.728 52.037 -0.084 0.000 0.635 58 A CB -0.467 18.464 19.000 -0.114 0.000 0.810 58 A HN 0.375 nan 8.150 nan 0.000 0.445 59 K N -0.725 119.641 120.400 -0.057 0.000 2.062 59 K HA -0.129 4.188 4.320 -0.006 0.000 0.205 59 K C 1.551 178.098 176.600 -0.089 0.000 1.051 59 K CA 1.509 57.762 56.287 -0.056 0.000 0.941 59 K CB -0.034 32.431 32.500 -0.059 0.000 0.719 59 K HN 0.384 nan 8.250 nan 0.000 0.440 60 E N -0.665 119.409 120.200 -0.210 0.000 2.251 60 E HA 0.071 4.417 4.350 -0.006 0.000 0.194 60 E C -0.173 176.090 176.600 -0.562 0.000 0.964 60 E CA 0.414 56.537 56.400 -0.461 0.000 0.868 60 E CB 0.356 29.539 29.700 -0.862 0.000 0.828 60 E HN 0.104 nan 8.360 nan 0.000 0.481 61 F N 1.681 121.678 119.950 0.079 0.000 2.532 61 F HA 0.242 4.764 4.527 -0.007 0.000 0.321 61 F C 0.891 176.747 175.800 0.094 0.000 1.089 61 F CA -1.114 56.953 58.000 0.111 0.000 0.926 61 F CB 1.102 40.166 39.000 0.107 0.000 1.168 61 F HN -0.174 nan 8.300 nan 0.000 0.459 62 N N -0.529 118.353 118.700 0.302 0.000 2.200 62 N HA 0.177 4.913 4.740 -0.006 0.000 0.224 62 N C -0.532 175.110 175.510 0.220 0.000 1.179 62 N CA -0.103 53.071 53.050 0.206 0.000 0.877 62 N CB 1.067 39.638 38.487 0.141 0.000 1.072 62 N HN 0.330 nan 8.380 nan 0.000 0.519 63 S N 0.256 116.117 115.700 0.269 0.000 2.546 63 S HA 0.809 5.275 4.470 -0.006 0.000 0.274 63 S C -1.266 173.458 174.600 0.206 0.000 1.121 63 S CA -0.899 57.471 58.200 0.283 0.000 0.887 63 S CB 0.735 64.115 63.200 0.300 0.000 1.094 63 S HN 0.295 nan 8.310 nan 0.000 0.474 64 I N 0.086 120.765 120.570 0.181 0.000 2.994 64 I HA 0.773 4.939 4.170 -0.006 0.000 0.306 64 I C -1.032 175.243 176.117 0.263 0.000 1.195 64 I CA -0.692 60.691 61.300 0.138 0.000 1.001 64 I CB 2.345 40.385 38.000 0.066 0.000 1.244 64 I HN 0.452 nan 8.210 nan 0.000 0.437 65 T N 3.300 117.962 114.554 0.181 0.000 2.886 65 T HA 0.519 4.865 4.350 -0.006 0.000 0.292 65 T C -2.903 171.628 174.700 -0.280 0.000 1.012 65 T CA -1.182 60.913 62.100 -0.009 0.000 0.982 65 T CB 2.157 70.983 68.868 -0.070 0.000 1.018 65 T HN 0.503 nan 8.240 nan 0.000 0.451 66 P HA 0.231 nan 4.420 nan 0.000 0.282 66 P C 0.481 177.557 177.300 -0.373 0.000 1.262 66 P CA -0.122 62.467 63.100 -0.852 0.000 0.773 66 P CB 1.260 32.278 31.700 -1.137 0.000 0.879 67 E N 3.343 123.329 120.200 -0.356 0.000 2.106 67 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 67 E C 0.700 177.333 176.600 0.055 0.000 0.984 67 E CA 1.119 57.327 56.400 -0.321 0.000 0.806 67 E CB 0.240 29.696 29.700 -0.407 0.000 0.750 67 E HN 0.396 nan 8.360 nan 0.000 0.458 68 N N -1.367 117.347 118.700 0.022 0.000 2.113 68 N HA -0.024 4.712 4.740 -0.006 0.000 0.236 68 N C 1.638 177.194 175.510 0.077 0.000 1.263 68 N CA 0.711 53.824 53.050 0.105 0.000 0.831 68 N CB 0.287 38.827 38.487 0.089 0.000 1.259 68 N HN 0.282 nan 8.380 nan 0.000 0.469 69 C N 0.459 119.766 119.300 0.012 0.000 2.456 69 C HA 0.260 4.716 4.460 -0.006 0.000 0.279 69 C C 1.930 176.970 174.990 0.083 0.000 1.427 69 C CA 0.025 59.068 59.018 0.041 0.000 1.778 69 C CB -1.336 26.426 27.740 0.037 0.000 1.842 69 C HN 0.220 nan 8.230 nan 0.000 0.531 70 M N 0.365 120.017 119.600 0.087 0.000 2.383 70 M HA 0.188 4.664 4.480 -0.006 0.000 0.247 70 M C 0.268 176.709 176.300 0.235 0.000 1.117 70 M CA 0.185 55.605 55.300 0.201 0.000 0.995 70 M CB -0.019 32.724 32.600 0.240 0.000 1.480 70 M HN 0.281 nan 8.290 nan 0.000 0.485 71 K N 0.702 121.216 120.400 0.191 0.000 2.326 71 K HA -0.069 4.247 4.320 -0.006 0.000 0.275 71 K C 0.605 177.361 176.600 0.260 0.000 1.018 71 K CA -0.374 56.058 56.287 0.241 0.000 0.962 71 K CB 0.969 33.613 32.500 0.241 0.000 0.953 71 K HN 0.203 nan 8.250 nan 0.000 0.475 72 W N 3.143 124.496 121.300 0.090 0.000 2.302 72 W HA -0.180 4.476 4.660 -0.007 0.000 0.320 72 W C 1.436 177.882 176.519 -0.123 0.000 1.241 72 W CA 2.483 59.808 57.345 -0.034 0.000 1.264 72 W CB -0.693 28.650 29.460 -0.196 0.000 1.154 72 W HN 0.810 nan 8.180 nan 0.000 0.483 73 G N -0.460 108.425 108.800 0.141 0.000 2.598 73 G HA2 -0.033 3.924 3.960 -0.006 0.000 0.215 73 G HA3 -0.033 3.924 3.960 -0.006 0.000 0.215 73 G C 1.325 176.204 174.900 -0.035 0.000 1.131 73 G CA 1.041 46.013 45.100 -0.215 0.000 0.785 73 G HN 0.223 nan 8.290 nan 0.000 0.539 74 V N -0.054 119.886 119.914 0.043 0.000 2.672 74 V HA 0.105 4.221 4.120 -0.006 0.000 0.242 74 V C 2.344 178.455 176.094 0.029 0.000 1.059 74 V CA 0.691 63.020 62.300 0.048 0.000 1.081 74 V CB 0.057 31.918 31.823 0.063 0.000 0.752 74 V HN 0.316 nan 8.190 nan 0.000 0.472 75 L N 0.340 121.565 121.223 0.003 0.000 2.156 75 L HA 0.101 4.437 4.340 -0.006 0.000 0.208 75 L C 1.147 177.882 176.870 -0.225 0.000 1.095 75 L CA 1.630 56.404 54.840 -0.110 0.000 0.770 75 L CB -0.221 41.761 42.059 -0.128 0.000 0.914 75 L HN 0.224 nan 8.230 nan 0.000 0.439 76 R N 0.023 120.416 120.500 -0.179 0.000 2.750 76 R HA 0.360 4.696 4.340 -0.006 0.000 0.281 76 R C -0.835 175.478 176.300 0.021 0.000 0.972 76 R CA -0.658 55.283 56.100 -0.264 0.000 0.912 76 R CB 1.274 31.250 30.300 -0.541 0.000 1.187 76 R HN 0.129 nan 8.270 nan 0.000 0.464 77 D N 0.946 121.285 120.400 -0.102 0.000 2.451 77 D HA 0.171 4.807 4.640 -0.006 0.000 0.259 77 D C 0.731 176.720 176.300 -0.518 0.000 1.201 77 D CA -0.592 53.296 54.000 -0.187 0.000 1.028 77 D CB 0.530 41.246 40.800 -0.140 0.000 1.095 77 D HN 0.442 nan 8.370 nan 0.000 0.539 78 A N -0.901 121.459 122.820 -0.767 0.000 2.121 78 A HA -0.145 4.171 4.320 -0.006 0.000 0.218 78 A C 1.797 179.180 177.584 -0.335 0.000 1.154 78 A CA 1.015 52.583 52.037 -0.782 0.000 0.679 78 A CB -0.694 17.985 19.000 -0.534 0.000 0.795 78 A HN 0.593 nan 8.150 nan 0.000 0.458 79 Q N -1.550 118.111 119.800 -0.231 0.000 2.360 79 Q HA 0.267 4.603 4.340 -0.006 0.000 0.202 79 Q C 1.063 177.008 176.000 -0.090 0.000 0.915 79 Q CA 0.308 56.036 55.803 -0.125 0.000 0.943 79 Q CB 0.216 28.903 28.738 -0.084 0.000 1.064 79 Q HN 0.818 nan 8.270 nan 0.000 0.511 80 G N 1.031 109.755 108.800 -0.126 0.000 2.157 80 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.248 80 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.248 80 G C -0.063 174.705 174.900 -0.219 0.000 0.979 80 G CA -0.174 44.850 45.100 -0.128 0.000 0.650 80 G HN 0.342 nan 8.290 nan 0.000 0.529 81 Q N -0.901 118.816 119.800 -0.139 0.000 2.327 81 Q HA 0.479 4.815 4.340 -0.006 0.000 0.254 81 Q C -0.333 175.589 176.000 -0.130 0.000 0.952 81 Q CA -0.279 55.509 55.803 -0.026 0.000 0.884 81 Q CB 0.674 29.419 28.738 0.012 0.000 1.224 81 Q HN 0.423 nan 8.270 nan 0.000 0.422 82 W N 1.766 122.988 121.300 -0.131 0.000 2.496 82 W HA 0.384 5.040 4.660 -0.007 0.000 0.327 82 W C 0.139 176.472 176.519 -0.310 0.000 1.086 82 W CA -0.505 56.646 57.345 -0.322 0.000 1.222 82 W CB 0.929 30.131 29.460 -0.429 0.000 1.304 82 W HN 0.441 nan 8.180 nan 0.000 0.547 83 N N 1.916 120.506 118.700 -0.183 0.000 2.504 83 N HA 0.141 4.878 4.740 -0.006 0.000 0.280 83 N C -0.776 174.672 175.510 -0.102 0.000 1.052 83 N CA -0.809 52.197 53.050 -0.074 0.000 0.887 83 N CB 0.672 39.159 38.487 0.000 0.000 1.323 83 N HN 0.589 nan 8.380 nan 0.000 0.509 84 W N 2.900 124.303 121.300 0.172 0.000 3.256 84 W HA 0.258 4.914 4.660 -0.007 0.000 0.269 84 W C 2.023 178.640 176.519 0.164 0.000 1.310 84 W CA -0.410 57.042 57.345 0.180 0.000 1.673 84 W CB 0.491 30.035 29.460 0.139 0.000 1.115 84 W HN 0.539 nan 8.180 nan 0.000 0.686 85 K N 0.938 121.514 120.400 0.293 0.000 2.020 85 K HA -0.234 4.082 4.320 -0.006 0.000 0.212 85 K C 1.303 178.032 176.600 0.216 0.000 1.050 85 K CA 2.251 58.671 56.287 0.222 0.000 0.929 85 K CB -0.187 32.403 32.500 0.149 0.000 0.714 85 K HN 0.011 nan 8.250 nan 0.000 0.443 86 D N -0.141 120.374 120.400 0.191 0.000 2.162 86 D HA -0.068 4.569 4.640 -0.006 0.000 0.203 86 D C 1.832 178.269 176.300 0.228 0.000 0.967 86 D CA 1.191 55.294 54.000 0.170 0.000 0.840 86 D CB -0.166 40.704 40.800 0.116 0.000 0.972 86 D HN 0.378 nan 8.370 nan 0.000 0.482 87 A N 1.272 124.275 122.820 0.306 0.000 1.902 87 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 87 A C 1.835 179.652 177.584 0.389 0.000 1.181 87 A CA 1.606 53.873 52.037 0.385 0.000 0.623 87 A CB -0.358 19.021 19.000 0.632 0.000 0.818 87 A HN -0.004 nan 8.150 nan 0.000 0.443 88 D N -0.007 120.661 120.400 0.447 0.000 2.144 88 D HA -0.020 4.616 4.640 -0.006 0.000 0.199 88 D C 2.227 178.647 176.300 0.200 0.000 0.984 88 D CA 1.435 55.630 54.000 0.324 0.000 0.834 88 D CB -0.381 40.594 40.800 0.291 0.000 0.955 88 D HN 0.406 nan 8.370 nan 0.000 0.465 89 A N 0.206 123.148 122.820 0.202 0.000 1.902 89 A HA -0.179 4.137 4.320 -0.006 0.000 0.217 89 A C 2.123 179.807 177.584 0.167 0.000 1.181 89 A CA 1.054 53.188 52.037 0.161 0.000 0.623 89 A CB -1.032 18.054 19.000 0.144 0.000 0.818 89 A HN 0.295 nan 8.150 nan 0.000 0.443 90 F N 0.646 120.614 119.950 0.030 0.000 2.095 90 F HA -0.169 4.354 4.527 -0.007 0.000 0.298 90 F C 2.171 177.968 175.800 -0.005 0.000 1.104 90 F CA 2.138 60.130 58.000 -0.014 0.000 1.232 90 F CB -0.182 38.775 39.000 -0.072 0.000 0.987 90 F HN 0.030 nan 8.300 nan 0.000 0.475 91 V N 0.368 120.300 119.914 0.029 0.000 2.453 91 V HA -0.221 3.895 4.120 -0.006 0.000 0.247 91 V C 2.683 178.711 176.094 -0.110 0.000 1.048 91 V CA 1.502 63.715 62.300 -0.145 0.000 1.049 91 V CB -1.355 30.282 31.823 -0.311 0.000 0.672 91 V HN 0.490 nan 8.190 nan 0.000 0.457 92 A N -0.443 122.363 122.820 -0.023 0.000 1.933 92 A HA -0.223 4.093 4.320 -0.006 0.000 0.218 92 A C 2.097 179.661 177.584 -0.032 0.000 1.175 92 A CA 1.866 53.893 52.037 -0.016 0.000 0.628 92 A CB -0.661 18.357 19.000 0.030 0.000 0.814 92 A HN 0.522 nan 8.150 nan 0.000 0.444 93 F N 0.996 120.856 119.950 -0.150 0.000 2.102 93 F HA -0.009 4.514 4.527 -0.007 0.000 0.298 93 F C 2.334 178.057 175.800 -0.128 0.000 1.105 93 F CA 1.673 59.607 58.000 -0.110 0.000 1.239 93 F CB -0.586 38.323 39.000 -0.150 0.000 0.991 93 F HN 0.214 nan 8.300 nan 0.000 0.474 94 G N -1.146 107.588 108.800 -0.110 0.000 2.408 94 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.217 94 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.217 94 G C 1.609 176.420 174.900 -0.148 0.000 1.150 94 G CA 1.298 46.299 45.100 -0.166 0.000 0.776 94 G HN 0.386 nan 8.290 nan 0.000 0.542 95 T N 0.305 114.768 114.554 -0.152 0.000 2.777 95 T HA -0.066 4.280 4.350 -0.006 0.000 0.266 95 T C 2.219 176.808 174.700 -0.185 0.000 1.040 95 T CA 1.470 63.490 62.100 -0.133 0.000 1.141 95 T CB -0.121 68.686 68.868 -0.103 0.000 0.868 95 T HN 0.424 nan 8.240 nan 0.000 0.444 96 K N 0.412 120.644 120.400 -0.280 0.000 2.063 96 K HA -0.160 4.156 4.320 -0.006 0.000 0.208 96 K C 1.648 177.912 176.600 -0.560 0.000 1.048 96 K CA 1.357 57.377 56.287 -0.445 0.000 0.928 96 K CB -0.072 32.055 32.500 -0.622 0.000 0.713 96 K HN 0.443 nan 8.250 nan 0.000 0.442 97 H N -0.168 118.711 119.070 -0.319 0.000 2.529 97 H HA 0.040 4.592 4.556 -0.007 0.000 0.277 97 H C 0.034 175.272 175.328 -0.150 0.000 1.004 97 H CA 0.159 56.046 56.048 -0.269 0.000 1.167 97 H CB 0.036 29.556 29.762 -0.403 0.000 1.445 97 H HN 0.307 nan 8.280 nan 0.000 0.554 98 N N 1.235 119.900 118.700 -0.058 0.000 2.705 98 N HA -0.191 4.545 4.740 -0.006 0.000 0.255 98 N C -1.069 174.453 175.510 0.020 0.000 1.008 98 N CA 0.190 53.225 53.050 -0.025 0.000 0.742 98 N CB -1.602 36.873 38.487 -0.020 0.000 0.906 98 N HN 0.355 nan 8.380 nan 0.000 0.541 99 L N 0.999 122.234 121.223 0.019 0.000 2.322 99 L HA 0.319 4.655 4.340 -0.006 0.000 0.279 99 L C 1.141 178.058 176.870 0.080 0.000 1.036 99 L CA -1.027 53.855 54.840 0.070 0.000 0.807 99 L CB 1.295 43.396 42.059 0.070 0.000 1.226 99 L HN 0.314 nan 8.230 nan 0.000 0.433 100 H N 4.187 123.275 119.070 0.031 0.000 2.964 100 H HA 0.190 4.742 4.556 -0.007 0.000 0.328 100 H C -1.134 174.211 175.328 0.028 0.000 1.030 100 H CA 0.419 56.484 56.048 0.029 0.000 1.445 100 H CB 0.791 30.584 29.762 0.052 0.000 1.449 100 H HN 0.500 nan 8.280 nan 0.000 0.581 101 M N 5.438 124.813 119.600 -0.375 0.000 2.321 101 M HA 0.232 4.708 4.480 -0.006 0.000 0.315 101 M C -0.930 175.173 176.300 -0.329 0.000 1.052 101 M CA -1.034 54.151 55.300 -0.193 0.000 0.936 101 M CB 2.438 34.980 32.600 -0.096 0.000 1.639 101 M HN 0.213 nan 8.290 nan 0.000 0.433 102 V N 2.362 122.182 119.914 -0.156 0.000 2.347 102 V HA 0.500 4.616 4.120 -0.006 0.000 0.280 102 V C 0.588 176.446 176.094 -0.393 0.000 1.021 102 V CA -0.789 61.370 62.300 -0.235 0.000 0.847 102 V CB 1.348 33.139 31.823 -0.054 0.000 0.990 102 V HN 1.003 nan 8.190 nan 0.000 0.444 103 G N 2.530 110.819 108.800 -0.851 0.000 2.406 103 G HA2 0.383 4.339 3.960 -0.006 0.000 0.251 103 G HA3 0.383 4.339 3.960 -0.006 0.000 0.251 103 G C -0.668 173.938 174.900 -0.490 0.000 1.271 103 G CA 0.134 44.393 45.100 -1.401 0.000 0.859 103 G HN 0.914 nan 8.290 nan 0.000 0.540 104 H N -0.193 118.734 119.070 -0.238 0.000 3.018 104 H HA 0.585 5.137 4.556 -0.007 0.000 0.334 104 H C -0.749 174.688 175.328 0.181 0.000 0.983 104 H CA -0.250 55.812 56.048 0.022 0.000 1.363 104 H CB 1.964 31.696 29.762 -0.051 0.000 1.668 104 H HN 0.658 nan 8.280 nan 0.000 0.513 105 T N 4.855 119.388 114.554 -0.035 0.000 2.923 105 T HA 0.261 4.607 4.350 -0.006 0.000 0.311 105 T C 0.683 175.481 174.700 0.163 0.000 1.183 105 T CA -0.693 61.403 62.100 -0.006 0.000 1.020 105 T CB 1.072 69.611 68.868 -0.548 0.000 1.165 105 T HN 0.555 nan 8.240 nan 0.000 0.482 106 L N 2.883 124.150 121.223 0.073 0.000 2.044 106 L HA 0.279 4.615 4.340 -0.006 0.000 0.205 106 L C 0.429 177.403 176.870 0.174 0.000 1.075 106 L CA 0.709 55.550 54.840 0.003 0.000 0.747 106 L CB 0.044 41.921 42.059 -0.303 0.000 0.903 106 L HN 0.389 nan 8.230 nan 0.000 0.435 107 V N -0.869 119.080 119.914 0.058 0.000 2.447 107 V HA 0.342 4.458 4.120 -0.006 0.000 0.292 107 V C -1.380 174.815 176.094 0.168 0.000 1.021 107 V CA -0.522 61.771 62.300 -0.012 0.000 0.850 107 V CB 1.881 33.519 31.823 -0.310 0.000 1.005 107 V HN 0.247 nan 8.190 nan 0.000 0.426 108 W N 5.343 126.716 121.300 0.121 0.000 3.213 108 W HA 0.472 5.128 4.660 -0.007 0.000 0.318 108 W C 0.767 177.500 176.519 0.357 0.000 1.248 108 W CA -0.940 56.504 57.345 0.165 0.000 1.187 108 W CB 1.354 30.820 29.460 0.009 0.000 1.403 108 W HN 0.743 nan 8.180 nan 0.000 0.556 109 H N 0.533 119.646 119.070 0.072 0.000 2.548 109 H HA 0.330 4.882 4.556 -0.006 0.000 0.265 109 H C -0.252 174.756 175.328 -0.534 0.000 0.969 109 H CA 0.478 56.423 56.048 -0.172 0.000 1.155 109 H CB 0.147 29.791 29.762 -0.197 0.000 1.394 109 H HN 0.053 nan 8.280 nan 0.000 0.570 110 S N 0.688 115.371 115.700 -1.695 0.000 2.638 110 S HA 0.191 4.657 4.470 -0.006 0.000 0.298 110 S C -0.014 173.986 174.600 -1.000 0.000 1.111 110 S CA -0.734 56.557 58.200 -1.516 0.000 1.027 110 S CB 1.919 63.837 63.200 -2.136 0.000 1.064 110 S HN 0.426 nan 8.310 nan 0.000 0.525 111 Q N 0.107 119.555 119.800 -0.587 0.000 2.451 111 Q HA -0.190 4.146 4.340 -0.006 0.000 0.305 111 Q C -0.884 174.954 176.000 -0.270 0.000 1.345 111 Q CA 0.592 56.205 55.803 -0.316 0.000 0.854 111 Q CB -1.275 27.374 28.738 -0.148 0.000 1.162 111 Q HN 0.604 nan 8.270 nan 0.000 0.440 112 I N -0.451 119.914 120.570 -0.343 0.000 2.692 112 I HA 0.263 4.429 4.170 -0.006 0.000 0.293 112 I C -0.155 175.717 176.117 -0.408 0.000 1.200 112 I CA -1.018 60.041 61.300 -0.403 0.000 1.036 112 I CB 1.275 39.087 38.000 -0.313 0.000 1.258 112 I HN 0.105 nan 8.210 nan 0.000 0.421 113 H N 5.879 124.792 119.070 -0.262 0.000 2.928 113 H HA 0.043 4.595 4.556 -0.006 0.000 0.338 113 H C 0.004 175.222 175.328 -0.183 0.000 1.047 113 H CA 0.073 56.004 56.048 -0.195 0.000 1.435 113 H CB 0.900 30.548 29.762 -0.191 0.000 1.428 113 H HN 0.601 nan 8.280 nan 0.000 0.590 114 D N 2.773 123.195 120.400 0.036 0.000 2.221 114 D HA -0.127 4.509 4.640 -0.006 0.000 0.204 114 D C 1.518 177.787 176.300 -0.052 0.000 0.982 114 D CA 1.036 55.065 54.000 0.048 0.000 0.857 114 D CB 0.077 40.882 40.800 0.008 0.000 0.934 114 D HN 0.611 nan 8.370 nan 0.000 0.475 115 E N -0.221 119.925 120.200 -0.090 0.000 2.267 115 E HA -0.099 4.247 4.350 -0.006 0.000 0.197 115 E C 2.102 178.540 176.600 -0.270 0.000 0.998 115 E CA 0.132 56.444 56.400 -0.147 0.000 0.830 115 E CB -0.032 29.587 29.700 -0.134 0.000 0.751 115 E HN 0.131 nan 8.360 nan 0.000 0.491 116 V N -0.190 119.426 119.914 -0.497 0.000 2.407 116 V HA -0.209 3.907 4.120 -0.006 0.000 0.248 116 V C 1.276 176.801 176.094 -0.949 0.000 1.055 116 V CA 1.596 63.354 62.300 -0.903 0.000 1.049 116 V CB -0.333 30.475 31.823 -1.692 0.000 0.662 116 V HN 0.268 nan 8.190 nan 0.000 0.455 117 F N -0.612 119.116 119.950 -0.370 0.000 2.717 117 F HA 0.353 4.876 4.527 -0.006 0.000 0.297 117 F C 1.019 176.730 175.800 -0.148 0.000 1.113 117 F CA -0.106 57.695 58.000 -0.332 0.000 1.319 117 F CB 0.240 38.983 39.000 -0.429 0.000 1.097 117 F HN -0.030 nan 8.300 nan 0.000 0.595 118 K N 0.675 121.066 120.400 -0.015 0.000 2.371 118 K HA 0.298 4.614 4.320 -0.006 0.000 0.251 118 K C -0.666 175.896 176.600 -0.064 0.000 0.934 118 K CA -0.973 55.295 56.287 -0.032 0.000 0.798 118 K CB 1.621 34.052 32.500 -0.114 0.000 1.204 118 K HN -0.185 nan 8.250 nan 0.000 0.427 119 N N 0.653 119.320 118.700 -0.056 0.000 2.371 119 N HA -0.006 4.730 4.740 -0.006 0.000 0.243 119 N C 0.884 176.352 175.510 -0.071 0.000 1.287 119 N CA 0.118 53.133 53.050 -0.058 0.000 0.911 119 N CB 0.780 39.239 38.487 -0.046 0.000 1.142 119 N HN 0.745 nan 8.380 nan 0.000 0.451 120 A N 0.568 123.351 122.820 -0.061 0.000 2.070 120 A HA -0.195 4.121 4.320 -0.006 0.000 0.220 120 A C 1.259 178.805 177.584 -0.063 0.000 1.159 120 A CA 1.706 53.707 52.037 -0.060 0.000 0.656 120 A CB -0.409 18.561 19.000 -0.050 0.000 0.800 120 A HN 0.776 nan 8.150 nan 0.000 0.453 121 D N -2.438 117.924 120.400 -0.064 0.000 2.349 121 D HA 0.261 4.898 4.640 -0.006 0.000 0.224 121 D C 1.213 177.459 176.300 -0.091 0.000 1.029 121 D CA 1.079 55.039 54.000 -0.067 0.000 0.879 121 D CB -0.430 40.336 40.800 -0.056 0.000 0.906 121 D HN 0.728 nan 8.370 nan 0.000 0.528 122 G N -0.011 108.721 108.800 -0.113 0.000 2.234 122 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.235 122 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.235 122 G C 0.445 175.201 174.900 -0.241 0.000 0.997 122 G CA 0.273 45.272 45.100 -0.168 0.000 0.623 122 G HN 0.835 nan 8.290 nan 0.000 0.514 123 S N 0.338 115.933 115.700 -0.176 0.000 2.585 123 S HA 0.599 5.066 4.470 -0.006 0.000 0.273 123 S C 0.105 174.628 174.600 -0.129 0.000 1.339 123 S CA -0.511 57.583 58.200 -0.177 0.000 1.028 123 S CB 1.110 64.258 63.200 -0.086 0.000 0.906 123 S HN 0.393 nan 8.310 nan 0.000 0.528 124 Y N 1.557 121.807 120.300 -0.083 0.000 2.309 124 Y HA 0.365 4.912 4.550 -0.006 0.000 0.327 124 Y C 0.960 176.825 175.900 -0.060 0.000 1.172 124 Y CA -1.768 56.281 58.100 -0.086 0.000 1.280 124 Y CB 0.326 38.741 38.460 -0.075 0.000 1.234 124 Y HN 0.710 nan 8.280 nan 0.000 0.512 125 I N 0.066 120.715 120.570 0.131 0.000 3.138 125 I HA 0.375 4.541 4.170 -0.006 0.000 0.288 125 I C 0.495 176.636 176.117 0.041 0.000 1.148 125 I CA -0.813 60.517 61.300 0.050 0.000 1.315 125 I CB 0.723 38.725 38.000 0.003 0.000 1.426 125 I HN 0.571 nan 8.210 nan 0.000 0.615 126 S N 2.045 117.761 115.700 0.026 0.000 2.600 126 S HA 0.111 4.577 4.470 -0.006 0.000 0.265 126 S C 0.909 175.522 174.600 0.021 0.000 1.325 126 S CA -0.272 57.941 58.200 0.023 0.000 1.002 126 S CB 1.275 64.489 63.200 0.024 0.000 0.921 126 S HN 0.897 nan 8.310 nan 0.000 0.554 127 K N 1.030 121.444 120.400 0.022 0.000 2.063 127 K HA -0.141 4.175 4.320 -0.006 0.000 0.208 127 K C 2.217 178.858 176.600 0.068 0.000 1.048 127 K CA 1.390 57.703 56.287 0.043 0.000 0.928 127 K CB -0.892 31.631 32.500 0.038 0.000 0.713 127 K HN 0.781 nan 8.250 nan 0.000 0.442 128 A N 0.920 123.772 122.820 0.054 0.000 1.902 128 A HA -0.099 4.217 4.320 -0.006 0.000 0.217 128 A C 2.311 179.934 177.584 0.065 0.000 1.181 128 A CA 1.848 53.921 52.037 0.060 0.000 0.623 128 A CB -0.771 18.256 19.000 0.045 0.000 0.818 128 A HN 0.494 nan 8.150 nan 0.000 0.443 129 A N -0.748 122.102 122.820 0.050 0.000 1.930 129 A HA 0.020 4.336 4.320 -0.006 0.000 0.217 129 A C 2.099 179.716 177.584 0.055 0.000 1.175 129 A CA 1.662 53.725 52.037 0.044 0.000 0.627 129 A CB -0.518 18.495 19.000 0.021 0.000 0.815 129 A HN 0.609 nan 8.150 nan 0.000 0.443 130 L N -0.368 120.890 121.223 0.058 0.000 2.109 130 L HA -0.119 4.218 4.340 -0.006 0.000 0.207 130 L C 2.465 179.457 176.870 0.202 0.000 1.086 130 L CA 2.544 57.433 54.840 0.082 0.000 0.760 130 L CB -0.770 41.333 42.059 0.073 0.000 0.910 130 L HN 0.522 nan 8.230 nan 0.000 0.437 131 Q N 0.191 120.104 119.800 0.188 0.000 2.096 131 Q HA -0.287 4.049 4.340 -0.006 0.000 0.204 131 Q C 2.325 178.436 176.000 0.185 0.000 0.982 131 Q CA 2.326 58.252 55.803 0.204 0.000 0.850 131 Q CB -0.334 28.496 28.738 0.153 0.000 0.901 131 Q HN 0.526 nan 8.270 nan 0.000 0.422 132 K N -0.230 120.256 120.400 0.144 0.000 2.097 132 K HA -0.158 4.158 4.320 -0.006 0.000 0.206 132 K C 1.880 178.582 176.600 0.170 0.000 1.049 132 K CA 1.441 57.806 56.287 0.130 0.000 0.933 132 K CB 0.015 32.573 32.500 0.096 0.000 0.717 132 K HN 0.150 nan 8.250 nan 0.000 0.442 133 K N 0.277 120.798 120.400 0.202 0.000 2.057 133 K HA -0.119 4.197 4.320 -0.006 0.000 0.206 133 K C 2.193 179.046 176.600 0.422 0.000 1.050 133 K CA 1.491 57.950 56.287 0.287 0.000 0.935 133 K CB -0.130 32.521 32.500 0.252 0.000 0.715 133 K HN 0.247 nan 8.250 nan 0.000 0.439 134 M N 1.404 121.275 119.600 0.451 0.000 2.117 134 M HA -0.228 4.248 4.480 -0.006 0.000 0.262 134 M C 1.625 178.086 176.300 0.269 0.000 1.065 134 M CA 1.782 57.361 55.300 0.466 0.000 1.114 134 M CB -0.003 32.841 32.600 0.406 0.000 1.361 134 M HN 0.105 nan 8.290 nan 0.000 0.408 135 E N 0.007 120.326 120.200 0.199 0.000 2.058 135 E HA -0.283 4.063 4.350 -0.006 0.000 0.194 135 E C 1.900 178.562 176.600 0.104 0.000 0.997 135 E CA 1.829 58.301 56.400 0.119 0.000 0.801 135 E CB -0.257 29.502 29.700 0.100 0.000 0.746 135 E HN 0.629 nan 8.360 nan 0.000 0.450 136 E N -0.038 120.248 120.200 0.144 0.000 2.077 136 E HA -0.259 4.087 4.350 -0.006 0.000 0.193 136 E C 2.063 178.760 176.600 0.161 0.000 0.989 136 E CA 1.178 57.662 56.400 0.139 0.000 0.800 136 E CB -0.021 29.788 29.700 0.182 0.000 0.746 136 E HN 0.259 nan 8.360 nan 0.000 0.452 137 H N 0.253 119.350 119.070 0.045 0.000 2.326 137 H HA -0.047 4.505 4.556 -0.007 0.000 0.301 137 H C 1.984 177.289 175.328 -0.039 0.000 1.081 137 H CA 2.132 58.136 56.048 -0.073 0.000 1.334 137 H CB -0.088 29.292 29.762 -0.637 0.000 1.385 137 H HN 0.163 nan 8.280 nan 0.000 0.504 138 I N -0.547 120.005 120.570 -0.030 0.000 2.252 138 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 138 I C 2.184 178.193 176.117 -0.181 0.000 1.102 138 I CA 1.549 62.746 61.300 -0.172 0.000 1.385 138 I CB -0.391 37.527 38.000 -0.136 0.000 1.064 138 I HN 0.308 nan 8.210 nan 0.000 0.414 139 T N 0.112 114.604 114.554 -0.103 0.000 2.746 139 T HA -0.162 4.184 4.350 -0.006 0.000 0.267 139 T C 1.899 176.503 174.700 -0.161 0.000 1.039 139 T CA 2.034 64.069 62.100 -0.108 0.000 1.142 139 T CB -0.324 68.506 68.868 -0.062 0.000 0.866 139 T HN 0.375 nan 8.240 nan 0.000 0.444 140 T N 2.099 116.540 114.554 -0.189 0.000 2.732 140 T HA 0.023 4.369 4.350 -0.006 0.000 0.261 140 T C 1.879 176.397 174.700 -0.303 0.000 1.040 140 T CA 0.791 62.697 62.100 -0.324 0.000 1.145 140 T CB -0.417 68.123 68.868 -0.546 0.000 0.866 140 T HN 0.107 nan 8.240 nan 0.000 0.427 141 L N 1.466 122.567 121.223 -0.203 0.000 2.023 141 L HA 0.256 4.592 4.340 -0.006 0.000 0.205 141 L C 2.578 179.421 176.870 -0.046 0.000 1.073 141 L CA 1.917 56.739 54.840 -0.029 0.000 0.745 141 L CB -1.169 40.841 42.059 -0.082 0.000 0.900 141 L HN 0.213 nan 8.230 nan 0.000 0.435 142 A N -0.659 122.049 122.820 -0.186 0.000 2.015 142 A HA 0.022 4.338 4.320 -0.006 0.000 0.219 142 A C 2.272 179.852 177.584 -0.007 0.000 1.163 142 A CA 1.254 53.248 52.037 -0.072 0.000 0.646 142 A CB -1.446 17.346 19.000 -0.347 0.000 0.806 142 A HN 0.545 nan 8.150 nan 0.000 0.448 143 G N -0.461 108.265 108.800 -0.123 0.000 2.402 143 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.216 143 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.216 143 G C 1.718 176.504 174.900 -0.190 0.000 1.162 143 G CA 0.929 45.948 45.100 -0.135 0.000 0.777 143 G HN 0.544 nan 8.290 nan 0.000 0.539 144 R N -0.891 119.389 120.500 -0.367 0.000 2.105 144 R HA -0.093 4.243 4.340 -0.006 0.000 0.239 144 R C 1.197 177.256 176.300 -0.401 0.000 1.135 144 R CA 1.199 56.938 56.100 -0.603 0.000 0.967 144 R CB -0.202 29.374 30.300 -1.206 0.000 0.861 144 R HN 0.449 nan 8.270 nan 0.000 0.442 145 Y N 0.468 120.763 120.300 -0.008 0.000 2.555 145 Y HA 0.251 4.797 4.550 -0.007 0.000 0.259 145 Y C 0.016 175.961 175.900 0.074 0.000 1.179 145 Y CA -0.829 57.299 58.100 0.047 0.000 1.230 145 Y CB -0.180 38.359 38.460 0.131 0.000 1.146 145 Y HN -0.123 nan 8.280 nan 0.000 0.526 146 K N 0.925 121.419 120.400 0.157 0.000 2.504 146 K HA 0.088 4.404 4.320 -0.006 0.000 0.278 146 K C 1.313 177.969 176.600 0.093 0.000 1.025 146 K CA 1.420 57.778 56.287 0.119 0.000 1.093 146 K CB -0.116 32.411 32.500 0.045 0.000 0.873 146 K HN 0.653 nan 8.250 nan 0.000 0.483 147 G N 3.946 112.799 108.800 0.089 0.000 2.245 147 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.264 147 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.264 147 G C 0.829 175.754 174.900 0.041 0.000 0.985 147 G CA 0.762 45.895 45.100 0.054 0.000 0.625 147 G HN 0.728 nan 8.290 nan 0.000 0.536 148 K N -0.480 119.957 120.400 0.061 0.000 2.141 148 K HA 0.355 4.671 4.320 -0.006 0.000 0.202 148 K C 1.091 177.671 176.600 -0.033 0.000 1.045 148 K CA 0.241 56.542 56.287 0.023 0.000 0.971 148 K CB 0.192 32.727 32.500 0.058 0.000 0.795 148 K HN 0.337 nan 8.250 nan 0.000 0.459 149 L N 1.486 122.694 121.223 -0.025 0.000 2.319 149 L HA 0.155 4.491 4.340 -0.006 0.000 0.280 149 L C 1.148 177.941 176.870 -0.128 0.000 1.099 149 L CA -0.489 54.260 54.840 -0.152 0.000 0.828 149 L CB 1.366 43.257 42.059 -0.280 0.000 1.150 149 L HN 0.192 nan 8.230 nan 0.000 0.442 150 A N 3.380 126.066 122.820 -0.223 0.000 2.014 150 A HA 0.376 4.692 4.320 -0.006 0.000 0.218 150 A C 0.945 178.506 177.584 -0.038 0.000 1.163 150 A CA 1.246 53.198 52.037 -0.141 0.000 0.652 150 A CB -0.020 18.828 19.000 -0.254 0.000 0.808 150 A HN 0.754 nan 8.150 nan 0.000 0.449 151 A N -2.788 119.953 122.820 -0.132 0.000 2.587 151 A HA 0.604 4.920 4.320 -0.006 0.000 0.293 151 A C -1.807 175.697 177.584 -0.132 0.000 1.087 151 A CA -0.472 51.582 52.037 0.028 0.000 0.692 151 A CB 0.650 19.719 19.000 0.115 0.000 1.291 151 A HN 0.395 nan 8.150 nan 0.000 0.407 152 W N 0.557 121.878 121.300 0.036 0.000 2.883 152 W HA 0.435 5.091 4.660 -0.007 0.000 0.335 152 W C -1.110 175.372 176.519 -0.061 0.000 1.083 152 W CA -0.161 57.176 57.345 -0.014 0.000 1.233 152 W CB 2.066 31.501 29.460 -0.041 0.000 1.412 152 W HN 0.605 nan 8.180 nan 0.000 0.490 153 D N 2.946 123.489 120.400 0.238 0.000 2.383 153 D HA 0.059 4.696 4.640 -0.006 0.000 0.245 153 D C 1.023 177.359 176.300 0.061 0.000 1.263 153 D CA 0.311 54.365 54.000 0.091 0.000 0.936 153 D CB 1.319 42.160 40.800 0.068 0.000 1.053 153 D HN 0.093 nan 8.370 nan 0.000 0.507 154 V N 2.359 122.173 119.914 -0.167 0.000 2.346 154 V HA -0.074 4.042 4.120 -0.006 0.000 0.244 154 V C 1.013 176.873 176.094 -0.389 0.000 1.037 154 V CA 0.922 62.937 62.300 -0.476 0.000 1.029 154 V CB 0.204 31.274 31.823 -1.254 0.000 0.663 154 V HN 0.274 nan 8.190 nan 0.000 0.454 155 V N 0.587 120.336 119.914 -0.275 0.000 2.656 155 V HA 0.497 4.613 4.120 -0.006 0.000 0.307 155 V C -0.872 175.149 176.094 -0.121 0.000 1.051 155 V CA -0.749 61.528 62.300 -0.038 0.000 0.893 155 V CB 1.913 33.854 31.823 0.196 0.000 0.999 155 V HN 0.419 nan 8.190 nan 0.000 0.426 156 N N 2.165 120.796 118.700 -0.114 0.000 2.342 156 N HA 0.409 5.145 4.740 -0.006 0.000 0.293 156 N C -0.333 175.182 175.510 0.008 0.000 1.026 156 N CA -0.395 52.445 53.050 -0.351 0.000 0.857 156 N CB 1.277 39.262 38.487 -0.837 0.000 1.256 156 N HN 0.757 nan 8.380 nan 0.000 0.484 157 E N 0.966 121.112 120.200 -0.090 0.000 2.287 157 E HA -0.225 4.121 4.350 -0.006 0.000 0.229 157 E C -0.354 176.437 176.600 0.318 0.000 1.194 157 E CA 0.578 57.094 56.400 0.194 0.000 0.704 157 E CB -1.399 28.631 29.700 0.550 0.000 1.216 157 E HN 0.595 nan 8.360 nan 0.000 0.381 158 A N -0.110 122.931 122.820 0.369 0.000 2.238 158 A HA 0.239 4.555 4.320 -0.006 0.000 0.210 158 A C 0.779 178.436 177.584 0.121 0.000 1.179 158 A CA 0.235 52.483 52.037 0.352 0.000 0.827 158 A CB 0.803 20.072 19.000 0.448 0.000 0.856 158 A HN 0.102 nan 8.150 nan 0.000 0.488 159 V N 0.575 120.536 119.914 0.079 0.000 2.394 159 V HA 0.555 4.671 4.120 -0.006 0.000 0.282 159 V C 0.965 177.016 176.094 -0.072 0.000 1.031 159 V CA -0.446 61.834 62.300 -0.033 0.000 0.881 159 V CB 1.052 32.859 31.823 -0.027 0.000 0.982 159 V HN 0.382 nan 8.190 nan 0.000 0.451 160 G N 2.081 110.829 108.800 -0.086 0.000 2.599 160 G HA2 0.196 4.152 3.960 -0.006 0.000 0.264 160 G HA3 0.196 4.152 3.960 -0.006 0.000 0.264 160 G C 0.429 175.301 174.900 -0.046 0.000 1.200 160 G CA -0.317 44.743 45.100 -0.068 0.000 0.896 160 G HN 0.720 nan 8.290 nan 0.000 0.536 161 D N -0.279 120.120 120.400 -0.003 0.000 2.348 161 D HA -0.093 4.543 4.640 -0.006 0.000 0.216 161 D C 1.566 177.876 176.300 0.017 0.000 0.970 161 D CA 0.885 54.896 54.000 0.019 0.000 0.889 161 D CB 0.217 41.069 40.800 0.088 0.000 0.912 161 D HN 0.573 nan 8.370 nan 0.000 0.524 162 D N 0.461 120.866 120.400 0.008 0.000 2.336 162 D HA -0.099 4.537 4.640 -0.006 0.000 0.229 162 D C 1.405 177.701 176.300 -0.007 0.000 1.061 162 D CA 0.003 54.007 54.000 0.006 0.000 0.875 162 D CB -0.286 40.520 40.800 0.009 0.000 0.904 162 D HN 0.214 nan 8.370 nan 0.000 0.525 163 L N -2.439 118.772 121.223 -0.020 0.000 5.081 163 L HA -0.272 4.064 4.340 -0.006 0.000 0.423 163 L C 0.431 177.277 176.870 -0.040 0.000 1.019 163 L CA 0.917 55.740 54.840 -0.028 0.000 1.223 163 L CB -1.941 40.108 42.059 -0.017 0.000 1.940 163 L HN 0.096 nan 8.230 nan 0.000 0.675 164 K N 0.304 120.676 120.400 -0.046 0.000 2.177 164 K HA 0.580 4.896 4.320 -0.006 0.000 0.238 164 K C 0.549 177.075 176.600 -0.124 0.000 1.015 164 K CA -1.089 55.160 56.287 -0.064 0.000 0.922 164 K CB 0.642 33.118 32.500 -0.039 0.000 1.127 164 K HN -0.127 nan 8.250 nan 0.000 0.469 165 M N 1.739 121.212 119.600 -0.211 0.000 2.251 165 M HA 0.014 4.490 4.480 -0.006 0.000 0.343 165 M C 0.517 176.596 176.300 -0.368 0.000 1.245 165 M CA 0.492 55.548 55.300 -0.406 0.000 1.061 165 M CB -0.229 31.818 32.600 -0.923 0.000 1.723 165 M HN 0.512 nan 8.290 nan 0.000 0.449 166 R N 1.923 122.262 120.500 -0.268 0.000 2.522 166 R HA -0.059 4.277 4.340 -0.006 0.000 0.284 166 R C -0.204 175.979 176.300 -0.194 0.000 1.032 166 R CA 0.052 56.033 56.100 -0.199 0.000 1.049 166 R CB 0.250 30.438 30.300 -0.187 0.000 0.956 166 R HN 0.560 nan 8.270 nan 0.000 0.422 167 D N 2.794 123.121 120.400 -0.121 0.000 3.032 167 D HA 0.012 4.648 4.640 -0.006 0.000 0.241 167 D C -0.265 175.971 176.300 -0.107 0.000 1.196 167 D CA -0.051 53.938 54.000 -0.019 0.000 0.927 167 D CB -0.008 40.793 40.800 0.001 0.000 1.129 167 D HN 0.516 nan 8.370 nan 0.000 0.458 168 S N -0.722 114.877 115.700 -0.169 0.000 2.645 168 S HA 0.125 4.591 4.470 -0.006 0.000 0.266 168 S C 1.438 175.806 174.600 -0.387 0.000 1.258 168 S CA -0.595 57.391 58.200 -0.358 0.000 0.990 168 S CB 0.838 63.853 63.200 -0.309 0.000 0.967 168 S HN 0.280 nan 8.310 nan 0.000 0.556 169 H N -0.110 118.617 119.070 -0.572 0.000 2.387 169 H HA -0.084 4.469 4.556 -0.006 0.000 0.299 169 H C 1.629 176.446 175.328 -0.852 0.000 1.099 169 H CA 1.718 57.248 56.048 -0.863 0.000 1.315 169 H CB -0.622 28.299 29.762 -1.402 0.000 1.380 169 H HN 0.777 nan 8.280 nan 0.000 0.513 170 W N 0.369 121.229 121.300 -0.734 0.000 2.304 170 W HA -0.296 4.361 4.660 -0.006 0.000 0.315 170 W C 2.596 178.814 176.519 -0.503 0.000 1.233 170 W CA 1.467 58.448 57.345 -0.606 0.000 1.261 170 W CB -0.759 28.041 29.460 -1.100 0.000 1.150 170 W HN 0.142 nan 8.180 nan 0.000 0.494 171 Y N 0.961 121.058 120.300 -0.339 0.000 2.286 171 Y HA -0.080 4.466 4.550 -0.007 0.000 0.293 171 Y C 2.187 178.066 175.900 -0.034 0.000 1.124 171 Y CA 1.609 59.681 58.100 -0.046 0.000 1.178 171 Y CB -0.481 38.001 38.460 0.037 0.000 1.010 171 Y HN -0.187 nan 8.280 nan 0.000 0.536 172 K N -0.039 120.275 120.400 -0.143 0.000 2.097 172 K HA -0.132 4.185 4.320 -0.006 0.000 0.206 172 K C 1.945 178.363 176.600 -0.303 0.000 1.049 172 K CA 1.909 58.067 56.287 -0.215 0.000 0.933 172 K CB -0.168 32.258 32.500 -0.123 0.000 0.717 172 K HN 0.365 nan 8.250 nan 0.000 0.442 173 I N 0.032 120.382 120.570 -0.366 0.000 2.400 173 I HA -0.169 3.997 4.170 -0.006 0.000 0.248 173 I C 2.114 178.166 176.117 -0.109 0.000 1.109 173 I CA 1.128 62.260 61.300 -0.281 0.000 1.425 173 I CB 0.061 37.874 38.000 -0.311 0.000 1.094 173 I HN 0.142 nan 8.210 nan 0.000 0.425 174 M N -0.370 119.214 119.600 -0.026 0.000 2.421 174 M HA 0.291 4.767 4.480 -0.006 0.000 0.258 174 M C 1.106 177.433 176.300 0.045 0.000 1.122 174 M CA 0.335 55.688 55.300 0.088 0.000 1.078 174 M CB 0.708 33.481 32.600 0.289 0.000 1.380 174 M HN 0.328 nan 8.290 nan 0.000 0.499 175 G N 1.242 109.970 108.800 -0.120 0.000 2.698 175 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.233 175 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.233 175 G C -0.179 174.848 174.900 0.212 0.000 1.352 175 G CA -0.089 44.870 45.100 -0.236 0.000 0.879 175 G HN 0.348 nan 8.290 nan 0.000 0.567 176 D N 0.165 120.711 120.400 0.244 0.000 2.378 176 D HA -0.009 4.627 4.640 -0.006 0.000 0.222 176 D C 1.857 178.217 176.300 0.101 0.000 0.980 176 D CA 0.990 55.126 54.000 0.227 0.000 0.907 176 D CB -0.153 40.736 40.800 0.149 0.000 0.899 176 D HN 0.390 nan 8.370 nan 0.000 0.527 177 D N -0.109 120.373 120.400 0.136 0.000 2.221 177 D HA -0.164 4.472 4.640 -0.006 0.000 0.204 177 D C 1.876 178.301 176.300 0.209 0.000 0.982 177 D CA 0.347 54.440 54.000 0.155 0.000 0.857 177 D CB -0.364 40.514 40.800 0.131 0.000 0.934 177 D HN 0.425 nan 8.370 nan 0.000 0.475 178 F N 0.219 120.271 119.950 0.169 0.000 2.171 178 F HA -0.091 4.433 4.527 -0.005 0.000 0.300 178 F C 1.898 177.745 175.800 0.078 0.000 1.090 178 F CA 0.950 59.031 58.000 0.135 0.000 1.293 178 F CB -0.620 38.503 39.000 0.204 0.000 1.013 178 F HN -0.076 nan 8.300 nan 0.000 0.486 179 I N -0.842 119.334 120.570 -0.657 0.000 2.235 179 I HA -0.196 3.971 4.170 -0.006 0.000 0.241 179 I C 2.431 178.555 176.117 0.012 0.000 1.085 179 I CA 1.376 62.410 61.300 -0.443 0.000 1.378 179 I CB -0.853 36.849 38.000 -0.497 0.000 1.076 179 I HN 0.168 nan 8.210 nan 0.000 0.415 180 Y N 2.605 122.857 120.300 -0.081 0.000 2.114 180 Y HA -0.334 4.211 4.550 -0.008 0.000 0.282 180 Y C 2.400 178.327 175.900 0.046 0.000 1.165 180 Y CA 2.036 60.128 58.100 -0.014 0.000 1.148 180 Y CB -0.276 38.162 38.460 -0.036 0.000 0.972 180 Y HN 0.214 nan 8.280 nan 0.000 0.504 181 N N 0.137 118.942 118.700 0.175 0.000 2.216 181 N HA -0.116 4.620 4.740 -0.006 0.000 0.183 181 N C 1.957 177.473 175.510 0.010 0.000 1.017 181 N CA 1.275 54.391 53.050 0.109 0.000 0.861 181 N CB -0.841 37.746 38.487 0.167 0.000 0.986 181 N HN 0.502 nan 8.380 nan 0.000 0.428 182 A N 0.455 123.266 122.820 -0.016 0.000 1.883 182 A HA -0.101 4.215 4.320 -0.006 0.000 0.217 182 A C 2.014 179.474 177.584 -0.206 0.000 1.186 182 A CA 1.116 53.075 52.037 -0.130 0.000 0.624 182 A CB -0.983 17.892 19.000 -0.208 0.000 0.822 182 A HN 0.201 nan 8.150 nan 0.000 0.444 183 F N 0.455 120.292 119.950 -0.189 0.000 2.146 183 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 183 F C 2.816 178.486 175.800 -0.217 0.000 1.096 183 F CA 1.907 59.782 58.000 -0.207 0.000 1.275 183 F CB -0.765 38.081 39.000 -0.257 0.000 1.008 183 F HN 0.141 nan 8.300 nan 0.000 0.480 184 T N 0.678 115.169 114.554 -0.104 0.000 2.708 184 T HA -0.173 4.173 4.350 -0.006 0.000 0.266 184 T C 2.181 176.840 174.700 -0.067 0.000 1.037 184 T CA 1.298 63.316 62.100 -0.136 0.000 1.146 184 T CB -0.554 68.190 68.868 -0.207 0.000 0.865 184 T HN 0.131 nan 8.240 nan 0.000 0.435 185 L N 0.724 121.909 121.223 -0.064 0.000 2.017 185 L HA -0.116 4.220 4.340 -0.006 0.000 0.208 185 L C 3.054 179.870 176.870 -0.089 0.000 1.073 185 L CA 1.373 56.178 54.840 -0.059 0.000 0.745 185 L CB -0.681 41.348 42.059 -0.050 0.000 0.894 185 L HN 0.241 nan 8.230 nan 0.000 0.432 186 A N -0.191 122.544 122.820 -0.142 0.000 1.940 186 A HA -0.277 4.039 4.320 -0.006 0.000 0.219 186 A C 2.147 179.696 177.584 -0.059 0.000 1.176 186 A CA 2.157 54.090 52.037 -0.172 0.000 0.631 186 A CB -0.889 17.949 19.000 -0.270 0.000 0.814 186 A HN 0.571 nan 8.150 nan 0.000 0.446 187 N N -0.522 118.169 118.700 -0.015 0.000 2.244 187 N HA -0.155 4.581 4.740 -0.006 0.000 0.183 187 N C 1.613 177.138 175.510 0.024 0.000 1.016 187 N CA 1.334 54.410 53.050 0.043 0.000 0.866 187 N CB -0.086 38.431 38.487 0.049 0.000 0.980 187 N HN 0.660 nan 8.380 nan 0.000 0.430 188 E N -0.105 120.093 120.200 -0.003 0.000 2.107 188 E HA -0.085 4.262 4.350 -0.006 0.000 0.191 188 E C 2.025 178.621 176.600 -0.007 0.000 0.982 188 E CA 0.724 57.123 56.400 -0.002 0.000 0.809 188 E CB 0.275 29.970 29.700 -0.009 0.000 0.756 188 E HN 0.178 nan 8.360 nan 0.000 0.459 189 V N 0.879 120.779 119.914 -0.024 0.000 2.407 189 V HA -0.101 4.016 4.120 -0.006 0.000 0.245 189 V C 0.765 176.858 176.094 -0.002 0.000 1.041 189 V CA 1.182 63.463 62.300 -0.031 0.000 1.040 189 V CB 0.066 31.846 31.823 -0.072 0.000 0.671 189 V HN 0.164 nan 8.190 nan 0.000 0.455 190 D N -0.987 119.428 120.400 0.024 0.000 2.378 190 D HA 0.275 4.911 4.640 -0.006 0.000 0.265 190 D C -2.190 174.156 176.300 0.076 0.000 1.229 190 D CA -2.032 52.007 54.000 0.064 0.000 0.914 190 D CB 1.812 42.686 40.800 0.123 0.000 1.140 190 D HN 0.084 nan 8.370 nan 0.000 0.516 191 P HA -0.052 nan 4.420 nan 0.000 0.225 191 P C 0.789 178.126 177.300 0.062 0.000 1.148 191 P CA 0.890 64.029 63.100 0.066 0.000 0.779 191 P CB 0.372 32.100 31.700 0.047 0.000 0.780 192 K N -1.119 119.314 120.400 0.056 0.000 2.379 192 K HA 0.243 4.559 4.320 -0.006 0.000 0.194 192 K C 0.870 177.499 176.600 0.047 0.000 1.031 192 K CA -0.157 56.153 56.287 0.037 0.000 1.037 192 K CB 0.164 32.687 32.500 0.038 0.000 0.824 192 K HN 0.056 nan 8.250 nan 0.000 0.516 193 A N 1.649 124.530 122.820 0.101 0.000 2.425 193 A HA 0.018 4.334 4.320 -0.006 0.000 0.249 193 A C -0.713 176.959 177.584 0.147 0.000 1.084 193 A CA -0.015 52.119 52.037 0.162 0.000 0.781 193 A CB -0.147 19.019 19.000 0.276 0.000 1.019 193 A HN 0.322 nan 8.150 nan 0.000 0.490 194 H N 2.252 121.366 119.070 0.072 0.000 2.782 194 H HA 0.485 5.037 4.556 -0.007 0.000 0.285 194 H C -0.668 174.829 175.328 0.282 0.000 1.093 194 H CA -0.154 55.956 56.048 0.102 0.000 1.410 194 H CB 0.060 29.890 29.762 0.114 0.000 1.439 194 H HN 0.508 nan 8.280 nan 0.000 0.469 195 L N 6.745 128.167 121.223 0.330 0.000 2.275 195 L HA 0.376 4.712 4.340 -0.006 0.000 0.288 195 L C -0.287 176.689 176.870 0.177 0.000 1.046 195 L CA -0.350 54.651 54.840 0.268 0.000 0.805 195 L CB 1.126 43.389 42.059 0.340 0.000 1.193 195 L HN 0.628 nan 8.230 nan 0.000 0.426 196 M N 2.874 122.587 119.600 0.189 0.000 2.530 196 M HA 0.375 4.851 4.480 -0.006 0.000 0.307 196 M C -1.173 175.307 176.300 0.300 0.000 1.161 196 M CA -0.684 54.701 55.300 0.142 0.000 0.903 196 M CB 2.782 35.346 32.600 -0.059 0.000 1.711 196 M HN 0.325 nan 8.290 nan 0.000 0.451 197 Y N 2.311 122.708 120.300 0.163 0.000 2.323 197 Y HA 0.476 5.023 4.550 -0.005 0.000 0.331 197 Y C -0.892 174.950 175.900 -0.097 0.000 1.092 197 Y CA -0.396 57.769 58.100 0.108 0.000 1.150 197 Y CB 0.920 39.375 38.460 -0.008 0.000 1.200 197 Y HN 0.683 nan 8.280 nan 0.000 0.472 198 N N 4.606 122.717 118.700 -0.981 0.000 2.249 198 N HA 0.313 5.049 4.740 -0.006 0.000 0.296 198 N C -2.241 172.781 175.510 -0.813 0.000 1.051 198 N CA -0.405 52.227 53.050 -0.697 0.000 0.815 198 N CB 1.492 39.711 38.487 -0.446 0.000 1.487 198 N HN 0.779 nan 8.380 nan 0.000 0.475 199 D N 0.952 121.046 120.400 -0.509 0.000 2.622 199 D HA 0.232 4.868 4.640 -0.006 0.000 0.255 199 D C -1.354 174.844 176.300 -0.170 0.000 1.246 199 D CA -0.251 53.550 54.000 -0.331 0.000 0.795 199 D CB 1.275 41.918 40.800 -0.262 0.000 1.369 199 D HN 0.445 nan 8.370 nan 0.000 0.425 200 Y N 0.283 120.538 120.300 -0.075 0.000 2.453 200 Y HA 0.556 5.103 4.550 -0.005 0.000 0.326 200 Y C 0.858 176.771 175.900 0.022 0.000 1.186 200 Y CA -0.818 57.277 58.100 -0.009 0.000 1.200 200 Y CB 0.705 39.206 38.460 0.069 0.000 1.247 200 Y HN 0.319 nan 8.280 nan 0.000 0.482 201 N N 0.366 119.171 118.700 0.175 0.000 2.828 201 N HA -0.240 4.496 4.740 -0.006 0.000 0.248 201 N C 0.417 175.954 175.510 0.046 0.000 1.044 201 N CA 1.488 54.603 53.050 0.108 0.000 0.851 201 N CB -1.415 37.142 38.487 0.117 0.000 1.136 201 N HN 0.938 nan 8.380 nan 0.000 0.572 202 I N -2.367 118.229 120.570 0.044 0.000 3.564 202 I HA 0.066 4.232 4.170 -0.006 0.000 0.294 202 I C 1.157 177.396 176.117 0.204 0.000 1.289 202 I CA 0.482 61.860 61.300 0.129 0.000 1.325 202 I CB -0.060 38.023 38.000 0.137 0.000 1.039 202 I HN -0.130 nan 8.210 nan 0.000 0.474 203 E N 1.595 121.885 120.200 0.151 0.000 2.347 203 E HA 0.058 4.404 4.350 -0.006 0.000 0.196 203 E C 0.331 176.993 176.600 0.104 0.000 1.008 203 E CA 0.567 57.060 56.400 0.156 0.000 0.852 203 E CB 0.066 29.866 29.700 0.168 0.000 0.783 203 E HN 0.567 nan 8.360 nan 0.000 0.505 204 R N 0.127 120.677 120.500 0.082 0.000 2.604 204 R HA 0.381 4.717 4.340 -0.006 0.000 0.287 204 R C -0.383 175.934 176.300 0.028 0.000 0.970 204 R CA -0.513 55.618 56.100 0.052 0.000 0.946 204 R CB 1.461 31.793 30.300 0.052 0.000 1.127 204 R HN -0.090 nan 8.270 nan 0.000 0.473 205 T N 1.307 115.869 114.554 0.014 0.000 2.928 205 T HA 0.244 4.590 4.350 -0.006 0.000 0.305 205 T C 1.146 175.847 174.700 0.002 0.000 1.035 205 T CA 1.180 63.279 62.100 -0.003 0.000 1.145 205 T CB 0.931 69.797 68.868 -0.004 0.000 0.963 205 T HN 0.883 nan 8.240 nan 0.000 0.545 206 G N 3.135 111.930 108.800 -0.008 0.000 3.700 206 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.211 206 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.211 206 G C 1.042 175.939 174.900 -0.005 0.000 1.777 206 G CA 0.373 45.470 45.100 -0.005 0.000 1.460 206 G HN 0.636 nan 8.290 nan 0.000 0.615 207 K N 0.968 121.370 120.400 0.005 0.000 2.148 207 K HA 0.047 4.363 4.320 -0.006 0.000 0.204 207 K C 2.540 179.171 176.600 0.051 0.000 1.050 207 K CA 1.409 57.702 56.287 0.010 0.000 0.942 207 K CB -0.159 32.336 32.500 -0.008 0.000 0.724 207 K HN 0.388 nan 8.250 nan 0.000 0.446 208 R N 0.981 121.512 120.500 0.053 0.000 2.094 208 R HA -0.211 4.125 4.340 -0.006 0.000 0.239 208 R C 1.590 177.873 176.300 -0.028 0.000 1.137 208 R CA 2.215 58.344 56.100 0.047 0.000 0.943 208 R CB -0.086 30.166 30.300 -0.081 0.000 0.850 208 R HN 0.127 nan 8.270 nan 0.000 0.433 209 E N 0.094 120.260 120.200 -0.057 0.000 2.106 209 E HA -0.065 4.281 4.350 -0.006 0.000 0.192 209 E C 1.787 178.365 176.600 -0.036 0.000 0.984 209 E CA 1.273 57.631 56.400 -0.070 0.000 0.806 209 E CB -0.193 29.470 29.700 -0.062 0.000 0.750 209 E HN 0.490 nan 8.360 nan 0.000 0.458 210 A N 0.223 123.032 122.820 -0.018 0.000 1.933 210 A HA -0.193 4.123 4.320 -0.006 0.000 0.218 210 A C 2.301 179.872 177.584 -0.022 0.000 1.175 210 A CA 2.021 54.044 52.037 -0.024 0.000 0.628 210 A CB -0.886 18.099 19.000 -0.026 0.000 0.814 210 A HN 0.260 nan 8.150 nan 0.000 0.444 211 T N -0.594 113.980 114.554 0.034 0.000 2.812 211 T HA -0.069 4.277 4.350 -0.006 0.000 0.264 211 T C 1.876 176.621 174.700 0.076 0.000 1.042 211 T CA 1.309 63.440 62.100 0.052 0.000 1.140 211 T CB -0.364 68.626 68.868 0.202 0.000 0.870 211 T HN 0.136 nan 8.240 nan 0.000 0.445 212 V N 1.573 121.565 119.914 0.130 0.000 2.332 212 V HA -0.200 3.916 4.120 -0.006 0.000 0.248 212 V C 2.797 178.877 176.094 -0.023 0.000 1.055 212 V CA 2.304 64.637 62.300 0.055 0.000 1.038 212 V CB -0.673 31.099 31.823 -0.084 0.000 0.651 212 V HN 0.552 nan 8.190 nan 0.000 0.450 213 E N -0.558 119.617 120.200 -0.042 0.000 2.077 213 E HA -0.268 4.079 4.350 -0.006 0.000 0.193 213 E C 2.202 178.757 176.600 -0.076 0.000 0.989 213 E CA 1.828 58.195 56.400 -0.055 0.000 0.800 213 E CB -0.358 29.312 29.700 -0.049 0.000 0.746 213 E HN 0.649 nan 8.360 nan 0.000 0.452 214 M N -0.461 119.078 119.600 -0.101 0.000 2.067 214 M HA -0.092 4.384 4.480 -0.006 0.000 0.260 214 M C 2.388 178.576 176.300 -0.186 0.000 1.069 214 M CA 2.148 57.358 55.300 -0.148 0.000 1.117 214 M CB -0.304 32.173 32.600 -0.204 0.000 1.334 214 M HN 0.341 nan 8.290 nan 0.000 0.407 215 I N 0.038 120.481 120.570 -0.211 0.000 2.252 215 I HA -0.287 3.879 4.170 -0.006 0.000 0.245 215 I C 2.196 178.218 176.117 -0.158 0.000 1.102 215 I CA 1.392 62.550 61.300 -0.237 0.000 1.385 215 I CB -0.598 37.272 38.000 -0.218 0.000 1.064 215 I HN 0.390 nan 8.210 nan 0.000 0.414 216 E N 0.593 120.732 120.200 -0.102 0.000 2.070 216 E HA -0.234 4.113 4.350 -0.006 0.000 0.197 216 E C 2.281 178.835 176.600 -0.076 0.000 1.004 216 E CA 1.121 57.475 56.400 -0.076 0.000 0.805 216 E CB -0.012 29.654 29.700 -0.056 0.000 0.744 216 E HN 0.360 nan 8.360 nan 0.000 0.451 217 R N 0.109 120.562 120.500 -0.079 0.000 2.200 217 R HA 0.032 4.368 4.340 -0.006 0.000 0.208 217 R C 2.374 178.636 176.300 -0.064 0.000 1.033 217 R CA 0.376 56.437 56.100 -0.065 0.000 1.000 217 R CB -0.301 29.963 30.300 -0.059 0.000 0.906 217 R HN 0.254 nan 8.270 nan 0.000 0.462 218 L N 0.734 121.904 121.223 -0.089 0.000 2.072 218 L HA -0.142 4.194 4.340 -0.006 0.000 0.205 218 L C 2.480 179.321 176.870 -0.049 0.000 1.079 218 L CA 1.278 56.084 54.840 -0.058 0.000 0.752 218 L CB -0.349 41.626 42.059 -0.140 0.000 0.906 218 L HN 0.153 nan 8.230 nan 0.000 0.436 219 Q N -0.053 119.682 119.800 -0.108 0.000 2.084 219 Q HA -0.233 4.103 4.340 -0.006 0.000 0.202 219 Q C 2.465 178.439 176.000 -0.044 0.000 0.978 219 Q CA 2.253 57.997 55.803 -0.099 0.000 0.844 219 Q CB -0.167 28.505 28.738 -0.109 0.000 0.898 219 Q HN 0.465 nan 8.270 nan 0.000 0.426 220 K N 0.605 120.982 120.400 -0.038 0.000 2.097 220 K HA -0.119 4.197 4.320 -0.006 0.000 0.206 220 K C 1.728 178.323 176.600 -0.007 0.000 1.049 220 K CA 1.375 57.647 56.287 -0.024 0.000 0.933 220 K CB -0.554 31.928 32.500 -0.030 0.000 0.717 220 K HN 0.279 nan 8.250 nan 0.000 0.442 221 R N 0.417 120.919 120.500 0.003 0.000 2.285 221 R HA 0.014 4.350 4.340 -0.006 0.000 0.213 221 R C 1.222 177.599 176.300 0.128 0.000 1.068 221 R CA 1.037 57.145 56.100 0.013 0.000 1.004 221 R CB -0.468 29.806 30.300 -0.043 0.000 0.873 221 R HN 0.741 nan 8.270 nan 0.000 0.467 222 G N 0.199 109.069 108.800 0.117 0.000 2.138 222 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.193 222 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.193 222 G C 0.004 174.930 174.900 0.043 0.000 0.998 222 G CA 0.033 45.190 45.100 0.094 0.000 0.668 222 G HN 0.327 nan 8.290 nan 0.000 0.516 223 M N 2.271 121.877 119.600 0.011 0.000 2.238 223 M HA 0.386 4.862 4.480 -0.006 0.000 0.350 223 M C -1.769 174.353 176.300 -0.297 0.000 1.321 223 M CA -1.350 53.770 55.300 -0.299 0.000 1.097 223 M CB 0.593 32.992 32.600 -0.335 0.000 1.713 223 M HN 0.042 nan 8.290 nan 0.000 0.455 224 P HA 0.324 nan 4.420 nan 0.000 0.281 224 P C -1.239 175.822 177.300 -0.397 0.000 1.252 224 P CA -0.007 62.929 63.100 -0.274 0.000 0.778 224 P CB 0.606 32.222 31.700 -0.140 0.000 0.895 225 I N 2.538 122.757 120.570 -0.585 0.000 2.731 225 I HA 0.220 4.386 4.170 -0.006 0.000 0.289 225 I C -0.411 175.338 176.117 -0.613 0.000 1.399 225 I CA -0.502 60.449 61.300 -0.583 0.000 1.048 225 I CB 1.774 39.365 38.000 -0.683 0.000 1.345 225 I HN 0.308 nan 8.210 nan 0.000 0.425 226 H N 4.658 123.623 119.070 -0.176 0.000 2.788 226 H HA 0.501 5.053 4.556 -0.006 0.000 0.262 226 H C 0.639 175.834 175.328 -0.221 0.000 0.968 226 H CA 0.212 56.111 56.048 -0.249 0.000 1.218 226 H CB 1.051 30.537 29.762 -0.461 0.000 1.443 226 H HN 0.559 nan 8.280 nan 0.000 0.478 227 G N 0.379 109.090 108.800 -0.147 0.000 2.660 227 G HA2 0.507 4.463 3.960 -0.006 0.000 0.294 227 G HA3 0.507 4.463 3.960 -0.006 0.000 0.294 227 G C -1.963 172.954 174.900 0.029 0.000 1.369 227 G CA -0.498 44.663 45.100 0.101 0.000 0.912 227 G HN 0.046 nan 8.290 nan 0.000 0.479 228 L N 1.647 122.900 121.223 0.048 0.000 2.376 228 L HA 0.729 5.065 4.340 -0.006 0.000 0.275 228 L C 0.151 176.904 176.870 -0.195 0.000 0.987 228 L CA -0.428 54.335 54.840 -0.129 0.000 0.828 228 L CB 1.013 42.920 42.059 -0.253 0.000 1.249 228 L HN 0.715 nan 8.230 nan 0.000 0.409 229 G N 6.272 114.910 108.800 -0.270 0.000 2.329 229 G HA2 0.523 4.479 3.960 -0.006 0.000 0.309 229 G HA3 0.523 4.479 3.960 -0.006 0.000 0.309 229 G C -0.407 174.238 174.900 -0.426 0.000 1.110 229 G CA -0.416 44.490 45.100 -0.324 0.000 0.923 229 G HN 0.603 nan 8.290 nan 0.000 0.430 230 I N 2.606 122.859 120.570 -0.529 0.000 2.315 230 I HA 0.115 4.282 4.170 -0.006 0.000 0.291 230 I C 1.362 177.273 176.117 -0.343 0.000 1.006 230 I CA -0.364 60.647 61.300 -0.482 0.000 1.265 230 I CB 1.906 39.478 38.000 -0.713 0.000 1.387 230 I HN 0.608 nan 8.210 nan 0.000 0.475 231 Q N 4.582 124.241 119.800 -0.235 0.000 2.084 231 Q HA -0.076 4.260 4.340 -0.006 0.000 0.202 231 Q C 1.493 177.352 176.000 -0.235 0.000 0.978 231 Q CA 1.171 56.800 55.803 -0.290 0.000 0.844 231 Q CB -0.048 28.527 28.738 -0.271 0.000 0.898 231 Q HN 1.067 nan 8.270 nan 0.000 0.426 232 G N 1.217 110.001 108.800 -0.028 0.000 2.225 232 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.264 232 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.264 232 G C -0.534 174.392 174.900 0.043 0.000 1.060 232 G CA -0.089 45.087 45.100 0.127 0.000 0.833 232 G HN 0.384 nan 8.290 nan 0.000 0.498 233 H N 0.064 119.244 119.070 0.183 0.000 3.205 233 H HA 0.347 4.900 4.556 -0.006 0.000 0.262 233 H C 1.206 176.647 175.328 0.188 0.000 1.333 233 H CA 0.290 56.475 56.048 0.228 0.000 1.499 233 H CB 0.002 29.915 29.762 0.252 0.000 1.609 233 H HN 0.373 nan 8.280 nan 0.000 0.498 234 L N 1.366 122.747 121.223 0.264 0.000 2.375 234 L HA 0.462 4.798 4.340 -0.006 0.000 0.268 234 L C 1.344 178.311 176.870 0.163 0.000 1.058 234 L CA -1.016 53.925 54.840 0.168 0.000 0.803 234 L CB 1.390 43.499 42.059 0.084 0.000 1.212 234 L HN 0.472 nan 8.230 nan 0.000 0.451 235 G N -0.022 108.857 108.800 0.131 0.000 2.477 235 G HA2 0.324 4.280 3.960 -0.006 0.000 0.304 235 G HA3 0.324 4.280 3.960 -0.006 0.000 0.304 235 G C 0.580 175.526 174.900 0.076 0.000 1.175 235 G CA -0.512 44.666 45.100 0.129 0.000 0.907 235 G HN 0.613 nan 8.290 nan 0.000 0.509 236 I N -0.444 120.173 120.570 0.078 0.000 2.335 236 I HA -0.125 4.042 4.170 -0.006 0.000 0.251 236 I C 1.471 177.609 176.117 0.035 0.000 1.129 236 I CA 1.708 63.036 61.300 0.046 0.000 1.402 236 I CB 0.095 38.136 38.000 0.069 0.000 1.069 236 I HN 0.475 nan 8.210 nan 0.000 0.424 237 D N -1.441 118.990 120.400 0.052 0.000 2.615 237 D HA 0.073 4.709 4.640 -0.006 0.000 0.259 237 D C 0.916 177.243 176.300 0.045 0.000 0.999 237 D CA 0.591 54.617 54.000 0.044 0.000 0.938 237 D CB 0.103 40.932 40.800 0.050 0.000 1.121 237 D HN 0.229 nan 8.370 nan 0.000 0.487 238 T N 1.990 116.581 114.554 0.061 0.000 2.895 238 T HA 0.421 4.767 4.350 -0.006 0.000 0.283 238 T C -2.691 172.052 174.700 0.072 0.000 1.014 238 T CA -2.125 60.014 62.100 0.064 0.000 1.037 238 T CB 2.029 70.942 68.868 0.074 0.000 1.006 238 T HN -0.216 nan 8.240 nan 0.000 0.468 239 P HA 0.411 nan 4.420 nan 0.000 0.278 239 P C -2.773 174.556 177.300 0.049 0.000 1.258 239 P CA -1.788 61.349 63.100 0.062 0.000 0.811 239 P CB -0.168 31.576 31.700 0.074 0.000 1.063 240 P HA 0.134 nan 4.420 nan 0.000 0.274 240 P C 1.472 178.792 177.300 0.033 0.000 1.231 240 P CA -0.263 62.856 63.100 0.033 0.000 0.790 240 P CB 0.590 32.309 31.700 0.031 0.000 0.951 241 I N 1.389 121.972 120.570 0.021 0.000 2.185 241 I HA -0.299 3.867 4.170 -0.006 0.000 0.246 241 I C 2.314 178.457 176.117 0.042 0.000 1.088 241 I CA 2.179 63.491 61.300 0.020 0.000 1.347 241 I CB -1.992 36.013 38.000 0.008 0.000 1.041 241 I HN 0.400 nan 8.210 nan 0.000 0.415 242 A N 0.085 122.928 122.820 0.039 0.000 1.978 242 A HA -0.193 4.123 4.320 -0.006 0.000 0.220 242 A C 2.242 179.849 177.584 0.038 0.000 1.170 242 A CA 1.408 53.469 52.037 0.041 0.000 0.636 242 A CB -0.395 18.625 19.000 0.033 0.000 0.810 242 A HN 0.409 nan 8.150 nan 0.000 0.448 243 E N -0.095 120.130 120.200 0.041 0.000 2.046 243 E HA -0.117 4.229 4.350 -0.006 0.000 0.190 243 E C 2.026 178.663 176.600 0.063 0.000 0.982 243 E CA 1.125 57.550 56.400 0.042 0.000 0.800 243 E CB -0.334 29.395 29.700 0.048 0.000 0.756 243 E HN 0.741 nan 8.360 nan 0.000 0.449 244 I N 1.063 121.689 120.570 0.093 0.000 2.226 244 I HA -0.261 3.905 4.170 -0.006 0.000 0.245 244 I C 2.627 178.828 176.117 0.141 0.000 1.100 244 I CA 1.162 62.558 61.300 0.160 0.000 1.374 244 I CB -0.296 37.811 38.000 0.179 0.000 1.057 244 I HN 0.122 nan 8.210 nan 0.000 0.413 245 E N 1.638 121.889 120.200 0.086 0.000 2.085 245 E HA -0.260 4.086 4.350 -0.006 0.000 0.194 245 E C 2.154 178.730 176.600 -0.040 0.000 0.994 245 E CA 1.420 57.838 56.400 0.029 0.000 0.801 245 E CB 0.084 29.828 29.700 0.073 0.000 0.743 245 E HN 0.357 nan 8.360 nan 0.000 0.453 246 K N -0.123 120.265 120.400 -0.019 0.000 2.097 246 K HA -0.092 4.224 4.320 -0.006 0.000 0.206 246 K C 2.338 178.865 176.600 -0.122 0.000 1.049 246 K CA 1.389 57.638 56.287 -0.064 0.000 0.933 246 K CB -0.014 32.455 32.500 -0.052 0.000 0.717 246 K HN 0.020 nan 8.250 nan 0.000 0.442 247 S N 1.089 116.745 115.700 -0.073 0.000 2.371 247 S HA -0.040 4.426 4.470 -0.006 0.000 0.224 247 S C 1.931 176.518 174.600 -0.022 0.000 1.029 247 S CA 0.836 58.967 58.200 -0.115 0.000 0.978 247 S CB -0.142 63.126 63.200 0.114 0.000 0.833 247 S HN 0.192 nan 8.310 nan 0.000 0.466 248 I N 1.406 122.002 120.570 0.042 0.000 2.163 248 I HA -0.226 3.940 4.170 -0.006 0.000 0.243 248 I C 2.051 178.128 176.117 -0.067 0.000 1.085 248 I CA 1.361 62.675 61.300 0.024 0.000 1.347 248 I CB -0.420 37.564 38.000 -0.026 0.000 1.044 248 I HN 0.248 nan 8.210 nan 0.000 0.408 249 I N 0.588 121.062 120.570 -0.160 0.000 2.179 249 I HA -0.279 3.887 4.170 -0.006 0.000 0.242 249 I C 2.795 178.845 176.117 -0.111 0.000 1.088 249 I CA 1.367 62.590 61.300 -0.128 0.000 1.357 249 I CB -0.456 37.472 38.000 -0.120 0.000 1.051 249 I HN 0.188 nan 8.210 nan 0.000 0.409 250 A N 0.700 123.397 122.820 -0.205 0.000 1.902 250 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 250 A C 2.034 179.468 177.584 -0.251 0.000 1.181 250 A CA 1.640 53.500 52.037 -0.295 0.000 0.623 250 A CB -0.891 17.808 19.000 -0.502 0.000 0.818 250 A HN 0.337 nan 8.150 nan 0.000 0.443 251 F N 0.003 119.921 119.950 -0.054 0.000 2.259 251 F HA 0.078 4.603 4.527 -0.002 0.000 0.298 251 F C 2.745 178.521 175.800 -0.039 0.000 1.088 251 F CA 0.360 58.327 58.000 -0.054 0.000 1.358 251 F CB -0.775 38.184 39.000 -0.070 0.000 1.040 251 F HN 0.246 nan 8.300 nan 0.000 0.505 252 A N 0.043 122.936 122.820 0.121 0.000 1.972 252 A HA -0.204 4.112 4.320 -0.006 0.000 0.219 252 A C 2.204 179.819 177.584 0.052 0.000 1.169 252 A CA 1.461 53.544 52.037 0.077 0.000 0.635 252 A CB -0.660 18.375 19.000 0.058 0.000 0.810 252 A HN 0.316 nan 8.150 nan 0.000 0.446 253 K N -0.360 120.053 120.400 0.023 0.000 2.360 253 K HA 0.046 4.362 4.320 -0.006 0.000 0.201 253 K C 1.159 177.766 176.600 0.012 0.000 1.046 253 K CA 0.683 56.974 56.287 0.007 0.000 0.945 253 K CB -0.268 32.218 32.500 -0.023 0.000 0.750 253 K HN 0.499 nan 8.250 nan 0.000 0.464 254 L N -0.080 121.162 121.223 0.031 0.000 2.610 254 L HA 0.049 4.385 4.340 -0.006 0.000 0.232 254 L C 0.979 177.861 176.870 0.020 0.000 1.149 254 L CA 0.340 55.194 54.840 0.025 0.000 0.872 254 L CB -0.344 41.745 42.059 0.049 0.000 0.992 254 L HN 0.366 nan 8.230 nan 0.000 0.447 255 G N 0.876 109.697 108.800 0.035 0.000 2.160 255 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.244 255 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.244 255 G C -0.060 174.874 174.900 0.056 0.000 1.022 255 G CA -0.065 45.059 45.100 0.041 0.000 0.741 255 G HN 0.264 nan 8.290 nan 0.000 0.508 256 L N -0.029 121.234 121.223 0.068 0.000 2.334 256 L HA 0.657 4.993 4.340 -0.006 0.000 0.273 256 L C 0.663 177.608 176.870 0.125 0.000 1.013 256 L CA -1.452 53.441 54.840 0.089 0.000 0.816 256 L CB 1.267 43.358 42.059 0.054 0.000 1.278 256 L HN -0.054 nan 8.230 nan 0.000 0.431 257 R N 1.594 122.213 120.500 0.197 0.000 2.491 257 R HA 0.312 4.648 4.340 -0.006 0.000 0.283 257 R C -0.660 175.735 176.300 0.159 0.000 1.072 257 R CA -0.473 55.729 56.100 0.171 0.000 1.048 257 R CB 0.799 31.252 30.300 0.254 0.000 0.983 257 R HN 0.270 nan 8.270 nan 0.000 0.450 258 V N 4.983 124.898 119.914 0.003 0.000 2.439 258 V HA 0.251 4.368 4.120 -0.006 0.000 0.282 258 V C 0.387 176.348 176.094 -0.222 0.000 1.039 258 V CA -0.405 61.854 62.300 -0.067 0.000 0.913 258 V CB 1.039 32.807 31.823 -0.092 0.000 0.983 258 V HN 0.627 nan 8.190 nan 0.000 0.460 259 H N 3.994 122.894 119.070 -0.283 0.000 2.538 259 H HA 0.439 4.991 4.556 -0.007 0.000 0.353 259 H C -1.360 173.647 175.328 -0.534 0.000 1.109 259 H CA -0.556 55.318 56.048 -0.292 0.000 1.192 259 H CB 2.051 31.719 29.762 -0.155 0.000 1.555 259 H HN 0.460 nan 8.280 nan 0.000 0.518 260 F N 1.571 121.326 119.950 -0.324 0.000 2.391 260 F HA 0.082 4.605 4.527 -0.007 0.000 0.359 260 F C 1.594 177.254 175.800 -0.234 0.000 1.122 260 F CA -0.288 57.508 58.000 -0.340 0.000 1.120 260 F CB 1.591 40.242 39.000 -0.582 0.000 1.142 260 F HN 0.579 nan 8.300 nan 0.000 0.483 261 T N -2.861 111.629 114.554 -0.108 0.000 2.990 261 T HA 0.114 4.460 4.350 -0.006 0.000 0.249 261 T C 0.636 175.301 174.700 -0.058 0.000 1.039 261 T CA 0.194 62.233 62.100 -0.102 0.000 1.036 261 T CB 0.076 68.823 68.868 -0.202 0.000 0.994 261 T HN 0.339 nan 8.240 nan 0.000 0.489 262 S N 1.211 116.817 115.700 -0.158 0.000 2.701 262 S HA 0.430 4.896 4.470 -0.006 0.000 0.228 262 S C -0.258 174.270 174.600 -0.121 0.000 0.948 262 S CA -0.680 57.410 58.200 -0.183 0.000 1.129 262 S CB -0.034 62.607 63.200 -0.932 0.000 1.352 262 S HN 0.372 nan 8.310 nan 0.000 0.446 263 L N 3.358 124.619 121.223 0.063 0.000 2.499 263 L HA 0.348 4.684 4.340 -0.006 0.000 0.273 263 L C -0.035 177.103 176.870 0.447 0.000 1.195 263 L CA 0.465 55.400 54.840 0.158 0.000 0.882 263 L CB 0.146 42.202 42.059 -0.005 0.000 1.133 263 L HN 0.431 nan 8.230 nan 0.000 0.483 264 D N 1.594 122.274 120.400 0.467 0.000 2.653 264 D HA 0.464 5.100 4.640 -0.006 0.000 0.258 264 D C -1.227 175.297 176.300 0.373 0.000 1.252 264 D CA -0.543 53.802 54.000 0.576 0.000 0.777 264 D CB 1.693 42.897 40.800 0.673 0.000 1.339 264 D HN 0.044 nan 8.370 nan 0.000 0.422 265 V N 0.649 120.740 119.914 0.296 0.000 2.409 265 V HA 0.352 4.468 4.120 -0.006 0.000 0.290 265 V C -0.910 175.299 176.094 0.192 0.000 1.017 265 V CA -0.735 61.639 62.300 0.124 0.000 0.841 265 V CB 1.405 33.142 31.823 -0.143 0.000 1.003 265 V HN 0.666 nan 8.190 nan 0.000 0.426 266 D N 3.707 124.225 120.400 0.197 0.000 2.325 266 D HA 0.166 4.802 4.640 -0.006 0.000 0.251 266 D C 0.819 177.224 176.300 0.175 0.000 1.196 266 D CA -0.024 54.093 54.000 0.194 0.000 0.866 266 D CB 1.990 42.914 40.800 0.207 0.000 1.101 266 D HN 0.451 nan 8.370 nan 0.000 0.476 267 V N 2.431 122.465 119.914 0.200 0.000 3.621 267 V HA 0.313 4.429 4.120 -0.006 0.000 0.285 267 V C 0.635 176.883 176.094 0.257 0.000 1.346 267 V CA -0.190 62.235 62.300 0.208 0.000 1.104 267 V CB -0.605 31.338 31.823 0.201 0.000 0.913 267 V HN 0.333 nan 8.190 nan 0.000 0.432 268 L N 0.710 122.053 121.223 0.200 0.000 2.352 268 L HA 0.582 4.918 4.340 -0.006 0.000 0.269 268 L C -2.194 174.702 176.870 0.044 0.000 1.034 268 L CA -2.078 52.844 54.840 0.137 0.000 0.806 268 L CB 1.087 43.198 42.059 0.087 0.000 1.244 268 L HN 0.008 nan 8.230 nan 0.000 0.447 269 P HA -0.055 nan 4.420 nan 0.000 0.261 269 P C -0.552 176.685 177.300 -0.104 0.000 1.173 269 P CA 0.315 63.374 63.100 -0.067 0.000 0.760 269 P CB 0.530 32.156 31.700 -0.124 0.000 0.783 270 S N 2.282 117.937 115.700 -0.076 0.000 2.562 270 S HA 0.263 4.729 4.470 -0.006 0.000 0.275 270 S C 0.891 175.351 174.600 -0.234 0.000 1.281 270 S CA -0.655 57.474 58.200 -0.119 0.000 1.045 270 S CB 0.256 63.492 63.200 0.060 0.000 0.962 270 S HN 0.292 nan 8.310 nan 0.000 0.503 271 V N 2.574 122.201 119.914 -0.479 0.000 3.427 271 V HA 0.380 4.496 4.120 -0.006 0.000 0.305 271 V C 0.928 176.766 176.094 -0.426 0.000 1.412 271 V CA -0.293 61.701 62.300 -0.510 0.000 1.086 271 V CB -1.186 30.225 31.823 -0.687 0.000 0.964 271 V HN 0.929 nan 8.190 nan 0.000 0.439 272 W N 1.046 122.304 121.300 -0.070 0.000 2.595 272 W HA 0.227 4.884 4.660 -0.005 0.000 0.257 272 W C 1.645 178.156 176.519 -0.013 0.000 1.267 272 W CA 0.645 57.983 57.345 -0.012 0.000 1.300 272 W CB 0.330 29.814 29.460 0.040 0.000 1.120 272 W HN 0.292 nan 8.180 nan 0.000 0.618 273 E N 0.363 120.645 120.200 0.137 0.000 3.385 273 E HA 0.243 4.589 4.350 -0.006 0.000 0.206 273 E C -0.456 176.152 176.600 0.014 0.000 0.997 273 E CA -0.075 56.377 56.400 0.088 0.000 1.278 273 E CB -0.269 29.487 29.700 0.093 0.000 1.165 273 E HN -0.015 nan 8.360 nan 0.000 0.452 274 L N 1.123 122.327 121.223 -0.032 0.000 2.379 274 L HA 0.557 4.893 4.340 -0.006 0.000 0.269 274 L C -1.689 175.152 176.870 -0.047 0.000 1.084 274 L CA -2.207 52.592 54.840 -0.069 0.000 0.802 274 L CB 0.504 42.477 42.059 -0.143 0.000 1.175 274 L HN 0.139 nan 8.230 nan 0.000 0.448 275 P HA -0.076 nan 4.420 nan 0.000 0.269 275 P C 0.696 177.975 177.300 -0.036 0.000 1.211 275 P CA -0.155 62.925 63.100 -0.033 0.000 0.781 275 P CB 0.684 32.362 31.700 -0.037 0.000 0.877 276 V N 1.867 121.769 119.914 -0.021 0.000 2.490 276 V HA -0.260 3.856 4.120 -0.006 0.000 0.250 276 V C 2.031 178.111 176.094 -0.024 0.000 1.061 276 V CA 2.532 64.823 62.300 -0.015 0.000 1.064 276 V CB -1.254 30.567 31.823 -0.003 0.000 0.670 276 V HN 0.706 nan 8.190 nan 0.000 0.461 277 A N -0.921 121.882 122.820 -0.028 0.000 2.019 277 A HA -0.205 4.111 4.320 -0.006 0.000 0.219 277 A C 1.989 179.544 177.584 -0.047 0.000 1.164 277 A CA 1.852 53.870 52.037 -0.032 0.000 0.644 277 A CB -0.356 18.626 19.000 -0.031 0.000 0.805 277 A HN 0.719 nan 8.150 nan 0.000 0.449 278 E N -0.952 119.208 120.200 -0.066 0.000 2.481 278 E HA 0.088 4.434 4.350 -0.006 0.000 0.198 278 E C 1.476 177.996 176.600 -0.133 0.000 1.027 278 E CA 0.117 56.456 56.400 -0.102 0.000 0.900 278 E CB 0.253 29.879 29.700 -0.123 0.000 0.993 278 E HN 0.328 nan 8.360 nan 0.000 0.482 279 V N 1.616 121.475 119.914 -0.092 0.000 2.380 279 V HA -0.319 3.797 4.120 -0.006 0.000 0.251 279 V C 2.265 178.311 176.094 -0.080 0.000 1.063 279 V CA 2.687 64.937 62.300 -0.084 0.000 1.055 279 V CB -0.220 31.595 31.823 -0.013 0.000 0.657 279 V HN 0.397 nan 8.190 nan 0.000 0.455 280 S N -0.465 115.210 115.700 -0.043 0.000 2.388 280 S HA -0.128 4.338 4.470 -0.006 0.000 0.223 280 S C 1.913 176.501 174.600 -0.021 0.000 1.034 280 S CA 1.275 59.480 58.200 0.008 0.000 0.963 280 S CB -0.732 62.478 63.200 0.016 0.000 0.827 280 S HN 0.775 nan 8.310 nan 0.000 0.481 281 T N 0.897 115.403 114.554 -0.080 0.000 3.129 281 T HA 0.140 4.486 4.350 -0.006 0.000 0.251 281 T C 1.699 176.287 174.700 -0.188 0.000 1.117 281 T CA 0.202 62.249 62.100 -0.089 0.000 1.034 281 T CB -0.475 68.348 68.868 -0.075 0.000 0.968 281 T HN 0.671 nan 8.240 nan 0.000 0.526 282 R N 0.124 120.411 120.500 -0.355 0.000 2.285 282 R HA 0.066 4.402 4.340 -0.006 0.000 0.213 282 R C 0.790 176.684 176.300 -0.677 0.000 1.068 282 R CA 0.869 56.634 56.100 -0.559 0.000 1.004 282 R CB -0.804 29.062 30.300 -0.724 0.000 0.873 282 R HN 0.411 nan 8.270 nan 0.000 0.467 283 F N 1.694 121.539 119.950 -0.175 0.000 2.727 283 F HA 0.233 4.756 4.527 -0.007 0.000 0.302 283 F C 0.754 176.481 175.800 -0.122 0.000 1.097 283 F CA -0.798 57.085 58.000 -0.194 0.000 1.330 283 F CB -0.094 38.801 39.000 -0.175 0.000 1.084 283 F HN 0.120 nan 8.300 nan 0.000 0.578 284 E N 0.602 120.805 120.200 0.004 0.000 2.373 284 E HA -0.055 4.291 4.350 -0.006 0.000 0.267 284 E C -0.826 175.778 176.600 0.006 0.000 1.032 284 E CA -0.580 55.833 56.400 0.022 0.000 0.889 284 E CB 0.565 30.260 29.700 -0.008 0.000 0.984 284 E HN 0.272 nan 8.360 nan 0.000 0.425 285 Y N 4.120 124.395 120.300 -0.041 0.000 2.544 285 Y HA 0.119 4.665 4.550 -0.006 0.000 0.330 285 Y C -0.645 175.222 175.900 -0.054 0.000 1.136 285 Y CA 0.573 58.644 58.100 -0.049 0.000 1.417 285 Y CB 0.422 38.862 38.460 -0.033 0.000 1.229 285 Y HN 0.361 nan 8.280 nan 0.000 0.532 286 K N 8.197 128.206 120.400 -0.651 0.000 2.443 286 K HA 0.247 4.564 4.320 -0.006 0.000 0.252 286 K C -2.152 174.064 176.600 -0.639 0.000 0.933 286 K CA -1.922 54.097 56.287 -0.446 0.000 0.792 286 K CB 2.132 34.471 32.500 -0.268 0.000 1.185 286 K HN 0.305 nan 8.250 nan 0.000 0.425 287 P HA -0.221 nan 4.420 nan 0.000 0.216 287 P C 0.279 177.439 177.300 -0.233 0.000 1.150 287 P CA 1.558 64.519 63.100 -0.231 0.000 0.843 287 P CB 0.318 31.984 31.700 -0.057 0.000 0.787 288 E N -0.166 119.908 120.200 -0.209 0.000 2.265 288 E HA -0.123 4.223 4.350 -0.006 0.000 0.196 288 E C 1.872 178.336 176.600 -0.226 0.000 0.996 288 E CA 0.846 57.135 56.400 -0.186 0.000 0.832 288 E CB -0.712 28.900 29.700 -0.147 0.000 0.756 288 E HN 0.344 nan 8.360 nan 0.000 0.491 289 R N 0.217 120.545 120.500 -0.287 0.000 2.310 289 R HA 0.078 4.415 4.340 -0.006 0.000 0.202 289 R C 0.090 176.229 176.300 -0.269 0.000 0.933 289 R CA 0.401 56.332 56.100 -0.282 0.000 1.054 289 R CB 0.317 30.426 30.300 -0.318 0.000 0.985 289 R HN -0.016 nan 8.270 nan 0.000 0.489 290 D N 0.136 120.372 120.400 -0.273 0.000 2.656 290 D HA 0.125 4.761 4.640 -0.006 0.000 0.303 290 D C -1.928 174.285 176.300 -0.146 0.000 1.199 290 D CA -1.874 52.032 54.000 -0.157 0.000 0.797 290 D CB 1.075 41.816 40.800 -0.099 0.000 1.170 290 D HN -0.076 nan 8.370 nan 0.000 0.509 291 P HA 0.039 nan 4.420 nan 0.000 0.245 291 P C -0.042 177.067 177.300 -0.319 0.000 1.206 291 P CA 0.211 63.067 63.100 -0.406 0.000 0.781 291 P CB 0.103 31.401 31.700 -0.670 0.000 0.994 292 Y N 0.055 120.421 120.300 0.110 0.000 2.734 292 Y HA 0.147 4.693 4.550 -0.007 0.000 0.278 292 Y C 2.002 178.039 175.900 0.228 0.000 1.108 292 Y CA -0.395 57.795 58.100 0.150 0.000 1.211 292 Y CB -0.948 37.619 38.460 0.178 0.000 1.182 292 Y HN -0.059 nan 8.280 nan 0.000 0.547 293 T N -2.922 111.789 114.554 0.261 0.000 2.881 293 T HA -0.170 4.176 4.350 -0.006 0.000 0.270 293 T C 1.522 176.345 174.700 0.204 0.000 1.068 293 T CA 1.280 63.509 62.100 0.216 0.000 1.131 293 T CB 0.028 68.983 68.868 0.145 0.000 0.871 293 T HN 0.269 nan 8.240 nan 0.000 0.479 294 K N 1.070 121.582 120.400 0.187 0.000 2.444 294 K HA 0.422 4.738 4.320 -0.006 0.000 0.193 294 K C 0.829 177.520 176.600 0.152 0.000 1.024 294 K CA 0.181 56.555 56.287 0.144 0.000 1.077 294 K CB 0.336 32.898 32.500 0.104 0.000 0.833 294 K HN 0.598 nan 8.250 nan 0.000 0.517 295 G N 1.062 109.987 108.800 0.208 0.000 2.321 295 G HA2 0.018 3.974 3.960 -0.006 0.000 0.339 295 G HA3 0.018 3.974 3.960 -0.006 0.000 0.339 295 G C -2.253 172.561 174.900 -0.144 0.000 1.518 295 G CA -1.138 44.025 45.100 0.104 0.000 0.994 295 G HN 0.003 nan 8.290 nan 0.000 0.668 296 L N 3.160 124.032 121.223 -0.586 0.000 2.260 296 L HA 0.645 4.981 4.340 -0.006 0.000 0.289 296 L C -1.453 175.131 176.870 -0.476 0.000 1.057 296 L CA -1.740 52.562 54.840 -0.895 0.000 0.811 296 L CB 0.768 42.017 42.059 -1.350 0.000 1.184 296 L HN 0.476 nan 8.230 nan 0.000 0.429 297 P HA 0.026 nan 4.420 nan 0.000 0.272 297 P C -0.172 177.020 177.300 -0.179 0.000 1.230 297 P CA -0.279 62.703 63.100 -0.196 0.000 0.788 297 P CB 0.804 32.430 31.700 -0.122 0.000 0.949 298 Q N 1.957 121.695 119.800 -0.103 0.000 2.152 298 Q HA -0.250 4.086 4.340 -0.006 0.000 0.206 298 Q C 1.838 177.796 176.000 -0.070 0.000 0.985 298 Q CA 2.574 58.332 55.803 -0.076 0.000 0.863 298 Q CB -0.663 28.050 28.738 -0.042 0.000 0.904 298 Q HN 0.632 nan 8.270 nan 0.000 0.422 299 E N -1.125 119.036 120.200 -0.065 0.000 2.153 299 E HA -0.172 4.174 4.350 -0.006 0.000 0.194 299 E C 1.612 178.176 176.600 -0.060 0.000 0.988 299 E CA 1.514 57.887 56.400 -0.044 0.000 0.811 299 E CB -0.383 29.303 29.700 -0.023 0.000 0.746 299 E HN 0.293 nan 8.360 nan 0.000 0.466 300 M N 0.362 119.889 119.600 -0.122 0.000 2.288 300 M HA 0.004 4.480 4.480 -0.006 0.000 0.266 300 M C 2.020 178.247 176.300 -0.121 0.000 1.072 300 M CA 1.150 56.360 55.300 -0.150 0.000 1.132 300 M CB -0.625 31.779 32.600 -0.326 0.000 1.386 300 M HN 0.168 nan 8.290 nan 0.000 0.432 301 Q N 0.764 120.486 119.800 -0.131 0.000 2.096 301 Q HA -0.187 4.149 4.340 -0.006 0.000 0.204 301 Q C 1.571 177.565 176.000 -0.010 0.000 0.982 301 Q CA 1.514 57.278 55.803 -0.066 0.000 0.850 301 Q CB -0.549 28.152 28.738 -0.062 0.000 0.901 301 Q HN 0.499 nan 8.270 nan 0.000 0.422 302 D N 0.648 121.040 120.400 -0.015 0.000 2.097 302 D HA -0.120 4.516 4.640 -0.006 0.000 0.195 302 D C 1.872 178.184 176.300 0.021 0.000 0.989 302 D CA 1.138 55.143 54.000 0.009 0.000 0.827 302 D CB -0.062 40.739 40.800 0.001 0.000 0.966 302 D HN 0.231 nan 8.370 nan 0.000 0.456 303 K N -0.040 120.365 120.400 0.009 0.000 2.057 303 K HA -0.112 4.204 4.320 -0.006 0.000 0.207 303 K C 2.054 178.675 176.600 0.034 0.000 1.049 303 K CA 0.410 56.708 56.287 0.019 0.000 0.931 303 K CB -0.190 32.317 32.500 0.012 0.000 0.714 303 K HN 0.035 nan 8.250 nan 0.000 0.440 304 L N 1.084 122.332 121.223 0.042 0.000 2.046 304 L HA -0.108 4.228 4.340 -0.006 0.000 0.208 304 L C 2.179 179.143 176.870 0.156 0.000 1.077 304 L CA 1.799 56.691 54.840 0.086 0.000 0.747 304 L CB -0.697 41.429 42.059 0.112 0.000 0.896 304 L HN 0.112 nan 8.230 nan 0.000 0.432 305 A N -0.428 122.471 122.820 0.132 0.000 1.908 305 A HA -0.271 4.045 4.320 -0.006 0.000 0.218 305 A C 2.360 180.022 177.584 0.130 0.000 1.181 305 A CA 2.055 54.177 52.037 0.142 0.000 0.627 305 A CB -0.670 18.386 19.000 0.092 0.000 0.818 305 A HN 0.443 nan 8.150 nan 0.000 0.445 306 K N -0.006 120.446 120.400 0.086 0.000 2.057 306 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 306 K C 2.095 178.735 176.600 0.066 0.000 1.049 306 K CA 1.792 58.120 56.287 0.068 0.000 0.931 306 K CB -0.285 32.242 32.500 0.045 0.000 0.714 306 K HN 0.315 nan 8.250 nan 0.000 0.440 307 R N -0.695 119.835 120.500 0.049 0.000 2.073 307 R HA -0.090 4.246 4.340 -0.006 0.000 0.234 307 R C 1.960 178.264 176.300 0.008 0.000 1.134 307 R CA 1.709 57.807 56.100 -0.004 0.000 0.952 307 R CB -1.105 29.160 30.300 -0.059 0.000 0.850 307 R HN 0.295 nan 8.270 nan 0.000 0.433 308 Y N 0.956 121.301 120.300 0.074 0.000 2.224 308 Y HA -0.113 4.433 4.550 -0.007 0.000 0.289 308 Y C 2.356 178.319 175.900 0.106 0.000 1.146 308 Y CA 1.923 60.088 58.100 0.110 0.000 1.182 308 Y CB -0.339 38.175 38.460 0.090 0.000 0.983 308 Y HN 0.338 nan 8.280 nan 0.000 0.524 309 E N 0.024 120.357 120.200 0.222 0.000 2.077 309 E HA -0.219 4.127 4.350 -0.006 0.000 0.193 309 E C 1.498 178.170 176.600 0.120 0.000 0.989 309 E CA 1.437 57.932 56.400 0.159 0.000 0.800 309 E CB -0.013 29.753 29.700 0.109 0.000 0.746 309 E HN 0.380 nan 8.360 nan 0.000 0.452 310 D N 0.658 121.098 120.400 0.067 0.000 2.104 310 D HA -0.190 4.447 4.640 -0.006 0.000 0.194 310 D C 2.003 178.263 176.300 -0.067 0.000 0.994 310 D CA 0.772 54.779 54.000 0.011 0.000 0.830 310 D CB -0.327 40.470 40.800 -0.005 0.000 0.959 310 D HN 0.190 nan 8.370 nan 0.000 0.452 311 L N -0.389 120.762 121.223 -0.119 0.000 2.017 311 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 311 L C 2.034 178.430 176.870 -0.791 0.000 1.073 311 L CA 1.531 56.092 54.840 -0.465 0.000 0.745 311 L CB -0.569 41.251 42.059 -0.399 0.000 0.894 311 L HN -0.098 nan 8.230 nan 0.000 0.432 312 F N -0.048 119.639 119.950 -0.439 0.000 2.325 312 F HA -0.087 4.437 4.527 -0.005 0.000 0.299 312 F C 2.300 178.113 175.800 0.023 0.000 1.090 312 F CA 1.019 58.890 58.000 -0.215 0.000 1.392 312 F CB -0.469 38.569 39.000 0.063 0.000 1.053 312 F HN 0.044 nan 8.300 nan 0.000 0.521 313 K N -0.138 120.339 120.400 0.129 0.000 2.063 313 K HA -0.211 4.105 4.320 -0.006 0.000 0.208 313 K C 1.992 178.644 176.600 0.087 0.000 1.048 313 K CA 1.498 57.855 56.287 0.118 0.000 0.928 313 K CB -0.586 31.960 32.500 0.077 0.000 0.713 313 K HN 0.168 nan 8.250 nan 0.000 0.442 314 L N 0.450 121.667 121.223 -0.011 0.000 2.046 314 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 314 L C 1.887 178.905 176.870 0.246 0.000 1.077 314 L CA 1.676 56.561 54.840 0.075 0.000 0.747 314 L CB -0.404 41.647 42.059 -0.013 0.000 0.896 314 L HN 0.021 nan 8.230 nan 0.000 0.432 315 F N -0.088 119.840 119.950 -0.037 0.000 2.134 315 F HA -0.155 4.368 4.527 -0.007 0.000 0.299 315 F C 2.479 178.458 175.800 0.299 0.000 1.097 315 F CA 1.053 59.027 58.000 -0.043 0.000 1.264 315 F CB -1.155 37.575 39.000 -0.451 0.000 1.001 315 F HN 0.077 nan 8.300 nan 0.000 0.479 316 I N 0.055 120.934 120.570 0.514 0.000 2.226 316 I HA -0.331 3.835 4.170 -0.006 0.000 0.245 316 I C 2.566 178.810 176.117 0.211 0.000 1.100 316 I CA 1.450 62.978 61.300 0.380 0.000 1.374 316 I CB -0.481 37.693 38.000 0.291 0.000 1.057 316 I HN 0.063 nan 8.210 nan 0.000 0.413 317 K N 0.246 120.723 120.400 0.128 0.000 2.113 317 K HA -0.211 4.105 4.320 -0.006 0.000 0.208 317 K C 1.244 177.718 176.600 -0.211 0.000 1.047 317 K CA 1.516 57.762 56.287 -0.070 0.000 0.928 317 K CB -0.035 32.383 32.500 -0.137 0.000 0.716 317 K HN 0.434 nan 8.250 nan 0.000 0.446 318 H N -0.404 118.776 119.070 0.183 0.000 2.469 318 H HA 0.086 4.638 4.556 -0.007 0.000 0.286 318 H C 1.266 176.710 175.328 0.193 0.000 1.106 318 H CA 0.063 56.209 56.048 0.164 0.000 1.055 318 H CB 0.821 30.678 29.762 0.157 0.000 1.618 318 H HN 0.209 nan 8.280 nan 0.000 0.559 319 S N 1.161 117.037 115.700 0.293 0.000 2.400 319 S HA -0.167 4.299 4.470 -0.006 0.000 0.232 319 S C 1.940 176.675 174.600 0.224 0.000 1.025 319 S CA 1.658 60.062 58.200 0.339 0.000 0.993 319 S CB 0.031 63.367 63.200 0.227 0.000 0.808 319 S HN 0.648 nan 8.310 nan 0.000 0.478 320 D N 0.347 120.844 120.400 0.160 0.000 2.263 320 D HA -0.144 4.492 4.640 -0.006 0.000 0.208 320 D C 1.478 177.848 176.300 0.116 0.000 0.971 320 D CA 0.930 55.000 54.000 0.117 0.000 0.867 320 D CB -0.257 40.600 40.800 0.094 0.000 0.929 320 D HN 0.487 nan 8.370 nan 0.000 0.492 321 K N -0.363 120.124 120.400 0.146 0.000 2.352 321 K HA 0.281 4.597 4.320 -0.006 0.000 0.194 321 K C 0.574 177.204 176.600 0.050 0.000 1.038 321 K CA 0.043 56.394 56.287 0.106 0.000 1.023 321 K CB 1.187 33.763 32.500 0.127 0.000 0.840 321 K HN 0.165 nan 8.250 nan 0.000 0.519 322 I N 1.235 121.840 120.570 0.058 0.000 2.378 322 I HA 0.081 4.247 4.170 -0.006 0.000 0.291 322 I C 0.064 176.136 176.117 -0.075 0.000 0.992 322 I CA -0.387 60.871 61.300 -0.070 0.000 1.154 322 I CB 1.847 39.755 38.000 -0.154 0.000 1.315 322 I HN -0.101 nan 8.210 nan 0.000 0.448 323 D N 3.881 124.092 120.400 -0.315 0.000 2.327 323 D HA 0.115 4.751 4.640 -0.006 0.000 0.205 323 D C 0.484 176.654 176.300 -0.217 0.000 0.989 323 D CA 0.834 54.637 54.000 -0.329 0.000 0.873 323 D CB 0.462 40.844 40.800 -0.697 0.000 0.955 323 D HN 0.403 nan 8.370 nan 0.000 0.515 324 R N -0.532 119.791 120.500 -0.295 0.000 2.664 324 R HA 0.591 4.927 4.340 -0.006 0.000 0.260 324 R C -2.057 174.064 176.300 -0.298 0.000 1.062 324 R CA -0.582 55.428 56.100 -0.150 0.000 0.902 324 R CB 1.365 31.659 30.300 -0.010 0.000 1.258 324 R HN -0.114 nan 8.270 nan 0.000 0.465 325 A N 2.562 125.252 122.820 -0.217 0.000 2.363 325 A HA 0.495 4.812 4.320 -0.006 0.000 0.296 325 A C -1.036 176.528 177.584 -0.034 0.000 1.237 325 A CA -0.483 51.395 52.037 -0.265 0.000 0.773 325 A CB 1.616 20.339 19.000 -0.461 0.000 1.153 325 A HN 0.550 nan 8.150 nan 0.000 0.473 326 T N 2.721 117.256 114.554 -0.032 0.000 2.795 326 T HA 0.560 4.906 4.350 -0.006 0.000 0.282 326 T C -0.515 174.189 174.700 0.007 0.000 0.980 326 T CA 0.161 62.306 62.100 0.074 0.000 1.012 326 T CB 0.137 69.074 68.868 0.115 0.000 0.936 326 T HN 0.344 nan 8.240 nan 0.000 0.457 327 F N 1.429 121.514 119.950 0.225 0.000 2.384 327 F HA 0.283 4.807 4.527 -0.005 0.000 0.338 327 F C 0.706 176.642 175.800 0.227 0.000 1.103 327 F CA -0.883 57.280 58.000 0.271 0.000 1.157 327 F CB 0.879 40.042 39.000 0.272 0.000 1.167 327 F HN 0.584 nan 8.300 nan 0.000 0.529 328 W N 4.801 126.259 121.300 0.264 0.000 1.496 328 W HA 0.447 5.104 4.660 -0.006 0.000 0.422 328 W C 0.053 176.688 176.519 0.192 0.000 0.638 328 W CA 0.141 57.572 57.345 0.144 0.000 2.105 328 W CB -0.175 29.375 29.460 0.150 0.000 1.639 328 W HN 0.699 nan 8.180 nan 0.000 0.304 329 G N 0.040 108.791 108.800 -0.080 0.000 2.340 329 G HA2 -0.098 3.858 3.960 -0.006 0.000 0.527 329 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.527 329 G C -0.634 174.253 174.900 -0.021 0.000 1.381 329 G CA -0.623 44.423 45.100 -0.090 0.000 1.001 329 G HN 0.016 nan 8.290 nan 0.000 0.626 330 V N 0.253 120.135 119.914 -0.053 0.000 2.521 330 V HA 0.381 4.497 4.120 -0.006 0.000 0.239 330 V C 1.562 177.744 176.094 0.147 0.000 1.053 330 V CA 2.208 64.510 62.300 0.004 0.000 1.073 330 V CB 0.213 31.980 31.823 -0.093 0.000 0.746 330 V HN 1.544 nan 8.190 nan 0.000 0.476 331 S N -1.352 114.407 115.700 0.098 0.000 2.599 331 S HA 0.378 4.844 4.470 -0.006 0.000 0.287 331 S C 0.117 174.789 174.600 0.120 0.000 1.105 331 S CA -0.581 57.708 58.200 0.148 0.000 0.899 331 S CB 1.873 65.135 63.200 0.103 0.000 1.100 331 S HN 0.160 nan 8.310 nan 0.000 0.482 332 D N 1.553 122.027 120.400 0.123 0.000 2.182 332 D HA -0.136 4.500 4.640 -0.006 0.000 0.201 332 D C 1.581 177.901 176.300 0.034 0.000 0.986 332 D CA 1.693 55.743 54.000 0.082 0.000 0.847 332 D CB -0.299 40.526 40.800 0.042 0.000 0.942 332 D HN 0.823 nan 8.370 nan 0.000 0.467 333 D N 0.534 120.952 120.400 0.031 0.000 2.218 333 D HA -0.113 4.523 4.640 -0.006 0.000 0.204 333 D C 1.491 177.810 176.300 0.032 0.000 0.976 333 D CA 0.970 54.979 54.000 0.015 0.000 0.853 333 D CB -0.093 40.717 40.800 0.017 0.000 0.939 333 D HN 0.185 nan 8.370 nan 0.000 0.481 334 A N 0.386 123.234 122.820 0.047 0.000 2.308 334 A HA 0.157 4.473 4.320 -0.006 0.000 0.217 334 A C 1.136 178.787 177.584 0.112 0.000 1.216 334 A CA -0.211 51.858 52.037 0.053 0.000 0.864 334 A CB 0.062 19.069 19.000 0.011 0.000 0.902 334 A HN 0.171 nan 8.150 nan 0.000 0.499 335 S N 0.571 116.363 115.700 0.152 0.000 2.549 335 S HA 0.157 4.623 4.470 -0.006 0.000 0.283 335 S C 1.128 175.926 174.600 0.330 0.000 1.320 335 S CA -0.170 58.196 58.200 0.277 0.000 1.058 335 S CB 0.143 63.497 63.200 0.258 0.000 0.882 335 S HN 0.650 nan 8.310 nan 0.000 0.498 336 W N 5.999 127.422 121.300 0.205 0.000 2.468 336 W HA -0.034 4.622 4.660 -0.007 0.000 0.262 336 W C 0.630 177.294 176.519 0.241 0.000 1.241 336 W CA 0.417 57.890 57.345 0.214 0.000 1.232 336 W CB -1.200 28.413 29.460 0.255 0.000 1.124 336 W HN 0.631 nan 8.180 nan 0.000 0.597 337 L N 1.608 122.694 121.223 -0.228 0.000 2.478 337 L HA -0.107 4.229 4.340 -0.006 0.000 0.223 337 L C 2.109 178.937 176.870 -0.070 0.000 1.140 337 L CA 0.576 55.236 54.840 -0.299 0.000 0.842 337 L CB -0.818 41.139 42.059 -0.170 0.000 0.953 337 L HN -0.082 nan 8.230 nan 0.000 0.452 338 N N 0.743 119.450 118.700 0.011 0.000 2.309 338 N HA -0.100 4.636 4.740 -0.006 0.000 0.182 338 N C 1.699 177.233 175.510 0.039 0.000 1.018 338 N CA 1.503 54.567 53.050 0.023 0.000 0.876 338 N CB -0.058 38.447 38.487 0.030 0.000 0.972 338 N HN 0.354 nan 8.380 nan 0.000 0.434 339 G N -1.875 106.965 108.800 0.067 0.000 3.192 339 G HA2 0.179 4.135 3.960 -0.006 0.000 0.239 339 G HA3 0.179 4.135 3.960 -0.006 0.000 0.239 339 G C -0.429 174.539 174.900 0.114 0.000 1.084 339 G CA -0.220 44.935 45.100 0.091 0.000 0.784 339 G HN 0.172 nan 8.290 nan 0.000 0.540 340 F N 1.503 121.367 119.950 -0.143 0.000 2.557 340 F HA 0.557 5.080 4.527 -0.007 0.000 0.316 340 F C -2.229 173.413 175.800 -0.264 0.000 1.141 340 F CA -2.465 55.404 58.000 -0.218 0.000 0.922 340 F CB 3.310 42.080 39.000 -0.383 0.000 1.194 340 F HN -0.144 nan 8.300 nan 0.000 0.443 341 P HA 0.204 nan 4.420 nan 0.000 0.261 341 P C -0.267 176.798 177.300 -0.391 0.000 1.268 341 P CA 0.645 63.050 63.100 -1.158 0.000 0.833 341 P CB 0.785 31.761 31.700 -1.206 0.000 1.231 342 I N 3.022 123.461 120.570 -0.218 0.000 2.406 342 I HA 0.319 4.485 4.170 -0.006 0.000 0.290 342 I C -2.358 173.776 176.117 0.029 0.000 0.999 342 I CA -3.147 58.123 61.300 -0.049 0.000 1.124 342 I CB 2.396 40.361 38.000 -0.059 0.000 1.289 342 I HN -0.270 nan 8.210 nan 0.000 0.441 343 P HA 0.096 nan 4.420 nan 0.000 0.271 343 P C 0.644 177.987 177.300 0.072 0.000 1.216 343 P CA 0.412 63.549 63.100 0.062 0.000 0.771 343 P CB 0.873 32.599 31.700 0.042 0.000 0.864 344 G N 2.010 110.830 108.800 0.033 0.000 2.137 344 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.237 344 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.237 344 G C 0.267 175.206 174.900 0.065 0.000 1.002 344 G CA -0.357 44.728 45.100 -0.025 0.000 0.702 344 G HN 0.582 nan 8.290 nan 0.000 0.515 345 R N -0.471 120.110 120.500 0.135 0.000 2.546 345 R HA 0.556 4.892 4.340 -0.006 0.000 0.266 345 R C -0.285 176.060 176.300 0.074 0.000 1.086 345 R CA -0.047 56.151 56.100 0.162 0.000 1.160 345 R CB 0.583 30.948 30.300 0.108 0.000 1.138 345 R HN 0.121 nan 8.270 nan 0.000 0.567 346 T N 1.781 116.381 114.554 0.077 0.000 2.947 346 T HA 0.184 4.531 4.350 -0.006 0.000 0.337 346 T C -0.265 174.392 174.700 -0.071 0.000 1.139 346 T CA -0.567 61.521 62.100 -0.021 0.000 0.992 346 T CB 0.147 69.041 68.868 0.044 0.000 1.043 346 T HN 0.321 nan 8.240 nan 0.000 0.498 347 N N 1.547 120.153 118.700 -0.156 0.000 2.485 347 N HA 0.410 5.146 4.740 -0.006 0.000 0.280 347 N C -1.219 174.099 175.510 -0.321 0.000 1.205 347 N CA -0.684 52.336 53.050 -0.050 0.000 0.959 347 N CB 1.111 39.625 38.487 0.046 0.000 1.206 347 N HN 0.473 nan 8.380 nan 0.000 0.545 348 Y N -0.048 120.338 120.300 0.143 0.000 2.501 348 Y HA 0.342 4.888 4.550 -0.007 0.000 0.331 348 Y C -1.766 174.238 175.900 0.173 0.000 0.950 348 Y CA -1.023 57.156 58.100 0.131 0.000 1.120 348 Y CB 1.478 39.986 38.460 0.079 0.000 1.154 348 Y HN 0.474 nan 8.280 nan 0.000 0.630 349 P HA 0.098 nan 4.420 nan 0.000 0.245 349 P C 0.020 177.598 177.300 0.464 0.000 1.203 349 P CA 0.934 64.248 63.100 0.357 0.000 0.792 349 P CB 1.044 32.951 31.700 0.345 0.000 0.997 350 L N -1.992 119.449 121.223 0.365 0.000 2.216 350 L HA 0.383 4.719 4.340 -0.006 0.000 0.260 350 L C 1.420 178.325 176.870 0.058 0.000 1.036 350 L CA -1.025 53.990 54.840 0.292 0.000 0.914 350 L CB 0.670 42.883 42.059 0.257 0.000 1.501 350 L HN -0.342 nan 8.230 nan 0.000 0.485 351 L N -0.498 120.611 121.223 -0.190 0.000 2.509 351 L HA 0.193 4.529 4.340 -0.006 0.000 0.222 351 L C -0.524 175.922 176.870 -0.707 0.000 1.123 351 L CA 0.525 55.052 54.840 -0.522 0.000 0.856 351 L CB 0.100 41.675 42.059 -0.807 0.000 0.985 351 L HN 0.237 nan 8.230 nan 0.000 0.456 352 F N 0.029 119.910 119.950 -0.114 0.000 2.532 352 F HA 0.274 4.797 4.527 -0.007 0.000 0.321 352 F C 0.340 176.128 175.800 -0.020 0.000 1.089 352 F CA -1.660 56.275 58.000 -0.108 0.000 0.926 352 F CB 1.197 40.126 39.000 -0.119 0.000 1.168 352 F HN -0.088 nan 8.300 nan 0.000 0.459 353 D N 0.905 121.391 120.400 0.144 0.000 2.478 353 D HA 0.213 4.849 4.640 -0.006 0.000 0.269 353 D C 0.827 177.199 176.300 0.120 0.000 1.232 353 D CA -0.514 53.568 54.000 0.136 0.000 1.059 353 D CB 0.542 41.416 40.800 0.123 0.000 1.104 353 D HN 0.496 nan 8.370 nan 0.000 0.566 354 R N -1.651 118.910 120.500 0.102 0.000 2.285 354 R HA 0.001 4.337 4.340 -0.006 0.000 0.213 354 R C 1.039 177.374 176.300 0.057 0.000 1.068 354 R CA 0.592 56.733 56.100 0.067 0.000 1.004 354 R CB 0.017 30.350 30.300 0.055 0.000 0.873 354 R HN 0.178 nan 8.270 nan 0.000 0.467 355 K N 0.288 120.727 120.400 0.065 0.000 2.397 355 K HA 0.246 4.563 4.320 -0.006 0.000 0.202 355 K C 0.502 177.130 176.600 0.046 0.000 1.022 355 K CA -0.037 56.279 56.287 0.049 0.000 1.141 355 K CB -0.235 32.295 32.500 0.049 0.000 0.857 355 K HN 0.254 nan 8.250 nan 0.000 0.514 356 L N -0.392 120.868 121.223 0.063 0.000 4.291 356 L HA -0.233 4.103 4.340 -0.006 0.000 0.413 356 L C -0.410 176.535 176.870 0.124 0.000 1.162 356 L CA 0.386 55.262 54.840 0.059 0.000 0.961 356 L CB -1.597 40.441 42.059 -0.034 0.000 2.095 356 L HN 0.333 nan 8.230 nan 0.000 0.838 357 Q N 1.173 121.050 119.800 0.128 0.000 2.235 357 Q HA 0.438 4.774 4.340 -0.006 0.000 0.250 357 Q C -2.010 174.009 176.000 0.032 0.000 0.909 357 Q CA -2.040 53.819 55.803 0.094 0.000 0.910 357 Q CB 0.946 29.722 28.738 0.063 0.000 1.223 357 Q HN 0.013 nan 8.270 nan 0.000 0.432 358 P HA 0.038 nan 4.420 nan 0.000 0.268 358 P C -0.529 176.572 177.300 -0.331 0.000 1.204 358 P CA 0.122 62.790 63.100 -0.720 0.000 0.768 358 P CB 0.877 31.826 31.700 -1.252 0.000 0.842 359 K N 1.820 122.008 120.400 -0.353 0.000 2.098 359 K HA 0.127 4.443 4.320 -0.006 0.000 0.244 359 K C 1.184 177.780 176.600 -0.006 0.000 1.014 359 K CA -0.590 55.635 56.287 -0.103 0.000 0.917 359 K CB 0.281 32.734 32.500 -0.079 0.000 1.072 359 K HN 0.268 nan 8.250 nan 0.000 0.477 360 D N 0.955 121.414 120.400 0.099 0.000 2.158 360 D HA -0.214 4.423 4.640 -0.006 0.000 0.197 360 D C 1.684 178.052 176.300 0.112 0.000 0.995 360 D CA 1.643 55.750 54.000 0.178 0.000 0.846 360 D CB -0.328 40.537 40.800 0.108 0.000 0.941 360 D HN 0.625 nan 8.370 nan 0.000 0.456 361 A N 0.096 122.932 122.820 0.026 0.000 1.908 361 A HA -0.258 4.058 4.320 -0.006 0.000 0.218 361 A C 2.199 179.677 177.584 -0.178 0.000 1.181 361 A CA 1.608 53.632 52.037 -0.021 0.000 0.627 361 A CB -1.146 17.866 19.000 0.019 0.000 0.818 361 A HN 0.400 nan 8.150 nan 0.000 0.445 362 Y N -0.401 119.617 120.300 -0.471 0.000 2.128 362 Y HA -0.257 4.289 4.550 -0.006 0.000 0.284 362 Y C 1.918 177.510 175.900 -0.514 0.000 1.154 362 Y CA 2.216 59.914 58.100 -0.670 0.000 1.149 362 Y CB -0.470 37.372 38.460 -1.029 0.000 0.976 362 Y HN 0.275 nan 8.280 nan 0.000 0.505 363 F N 0.252 120.185 119.950 -0.028 0.000 2.171 363 F HA -0.162 4.361 4.527 -0.006 0.000 0.300 363 F C 2.342 178.074 175.800 -0.114 0.000 1.090 363 F CA 1.247 59.203 58.000 -0.073 0.000 1.293 363 F CB -0.609 38.408 39.000 0.027 0.000 1.013 363 F HN -0.041 nan 8.300 nan 0.000 0.486 364 R N -0.028 120.510 120.500 0.063 0.000 2.081 364 R HA -0.113 4.223 4.340 -0.006 0.000 0.235 364 R C 2.156 178.444 176.300 -0.021 0.000 1.131 364 R CA 0.860 56.979 56.100 0.032 0.000 0.960 364 R CB -1.221 29.108 30.300 0.050 0.000 0.856 364 R HN 0.278 nan 8.270 nan 0.000 0.436 365 L N 0.712 121.853 121.223 -0.136 0.000 2.046 365 L HA -0.092 4.244 4.340 -0.006 0.000 0.208 365 L C 2.413 179.257 176.870 -0.044 0.000 1.077 365 L CA 1.403 56.161 54.840 -0.137 0.000 0.747 365 L CB -0.794 41.002 42.059 -0.438 0.000 0.896 365 L HN 0.100 nan 8.230 nan 0.000 0.432 366 L N -1.133 119.963 121.223 -0.211 0.000 2.056 366 L HA -0.207 4.129 4.340 -0.006 0.000 0.207 366 L C 2.194 179.012 176.870 -0.088 0.000 1.078 366 L CA 1.068 55.805 54.840 -0.173 0.000 0.749 366 L CB -0.602 41.315 42.059 -0.235 0.000 0.901 366 L HN 0.265 nan 8.230 nan 0.000 0.433 367 D N 0.254 120.634 120.400 -0.033 0.000 2.149 367 D HA -0.161 4.475 4.640 -0.006 0.000 0.198 367 D C 2.380 178.668 176.300 -0.020 0.000 0.990 367 D CA 1.059 55.052 54.000 -0.012 0.000 0.839 367 D CB -0.060 40.752 40.800 0.020 0.000 0.948 367 D HN 0.262 nan 8.370 nan 0.000 0.460 368 L N 0.308 121.534 121.223 0.004 0.000 2.127 368 L HA -0.189 4.147 4.340 -0.006 0.000 0.211 368 L C 2.298 179.132 176.870 -0.060 0.000 1.089 368 L CA 1.053 55.908 54.840 0.024 0.000 0.757 368 L CB -0.136 41.999 42.059 0.127 0.000 0.899 368 L HN -0.058 nan 8.230 nan 0.000 0.434 369 K N -0.343 119.957 120.400 -0.167 0.000 2.244 369 K HA 0.051 4.367 4.320 -0.006 0.000 0.200 369 K C 2.515 179.006 176.600 -0.181 0.000 1.052 369 K CA 1.031 57.160 56.287 -0.264 0.000 0.980 369 K CB -0.407 31.781 32.500 -0.519 0.000 0.838 369 K HN 0.169 nan 8.250 nan 0.000 0.481 370 R N 1.423 121.838 120.500 -0.141 0.000 2.105 370 R HA -0.012 4.324 4.340 -0.006 0.000 0.239 370 R C 2.194 178.425 176.300 -0.115 0.000 1.135 370 R CA 1.597 57.631 56.100 -0.109 0.000 0.967 370 R CB -1.343 28.913 30.300 -0.073 0.000 0.861 370 R HN 0.189 nan 8.270 nan 0.000 0.442 371 L N 0.316 121.475 121.223 -0.107 0.000 2.667 371 L HA 0.229 4.565 4.340 -0.006 0.000 0.232 371 L C 0.776 177.531 176.870 -0.192 0.000 1.138 371 L CA -0.346 54.413 54.840 -0.134 0.000 0.921 371 L CB 0.350 42.375 42.059 -0.057 0.000 1.180 371 L HN 0.497 nan 8.230 nan 0.000 0.487 372 E N 0.777 120.896 120.200 -0.136 0.000 2.413 372 E HA 0.009 4.355 4.350 -0.006 0.000 0.263 372 E C -0.277 176.224 176.600 -0.164 0.000 1.015 372 E CA 0.023 56.379 56.400 -0.073 0.000 0.916 372 E CB 0.563 30.223 29.700 -0.068 0.000 0.947 372 E HN 0.222 nan 8.360 nan 0.000 0.440 373 H N 0.000 119.054 119.070 -0.027 0.000 2.539 373 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 373 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 373 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496