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 2v9d_1_A DATA FIRST_RESID 12 DATA SEQUENCE ALFTGIIPPV STIFTADGQL DKPGTAALID DLIKAGVDGL FFLGSGGEFS DATA SEQUENCE QLGAEERKAI ARFAIDHVDR RVPVLIGTGG TNARETIELS QHAQQAGADG DATA SEQUENCE IVVINPYYWK VSEANLIRYF EQVADSVTLP VXLYNFPALT GQDLTPALVK DATA SEQUENCE TLADSRSNII GIKDTIDSVA HLRSXIHTVK GAHPHFTVLC GYDDHLFNTL DATA SEQUENCE LLGGDGAISA SGNFAPQVSV NLLKAWRDGD VAKAAGYHQT LLQIPQXYQL DATA SEQUENCE DTPFVNVIKE AIVLCGRPVS THVLPPASPL DEPRKAQLKT LLQQLKLC 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.481 177.584 -0.172 0.000 1.274 12 A CA 0.000 51.975 52.037 -0.104 0.000 0.836 12 A CB 0.000 19.009 19.000 0.015 0.000 0.831 13 L N 1.952 123.050 121.223 -0.208 0.000 2.379 13 L HA 0.759 5.099 4.340 0.000 0.000 0.269 13 L C 0.473 177.169 176.870 -0.290 0.000 1.084 13 L CA -0.107 54.478 54.840 -0.425 0.000 0.802 13 L CB -0.396 41.342 42.059 -0.535 0.000 1.175 13 L HN 0.894 nan 8.230 nan 0.000 0.448 14 F N -0.730 119.153 119.950 -0.111 0.000 3.027 14 F HA -0.222 4.305 4.527 0.000 0.000 0.276 14 F C 0.877 176.606 175.800 -0.118 0.000 0.967 14 F CA 0.721 58.648 58.000 -0.123 0.000 0.929 14 F CB -2.557 36.344 39.000 -0.165 0.000 0.873 14 F HN 0.575 nan 8.300 nan 0.000 0.787 15 T N -1.598 112.952 114.554 -0.007 0.000 2.874 15 T HA 0.773 5.123 4.350 0.000 0.000 0.281 15 T C 0.999 175.700 174.700 0.001 0.000 0.994 15 T CA 0.176 62.271 62.100 -0.007 0.000 1.015 15 T CB 2.027 70.886 68.868 -0.015 0.000 1.028 15 T HN 1.797 nan 8.240 nan 0.000 0.523 16 G N 1.041 109.843 108.800 0.003 0.000 2.481 16 G HA2 -0.077 3.883 3.960 0.000 0.000 0.230 16 G HA3 -0.077 3.883 3.960 0.000 0.000 0.230 16 G C -0.812 174.084 174.900 -0.007 0.000 1.210 16 G CA -0.249 44.855 45.100 0.007 0.000 0.936 16 G HN 0.941 nan 8.290 nan 0.000 0.583 17 I N 1.506 122.070 120.570 -0.010 0.000 2.330 17 I HA 0.539 4.709 4.170 0.000 0.000 0.289 17 I C 0.270 176.371 176.117 -0.026 0.000 1.001 17 I CA -0.567 60.719 61.300 -0.023 0.000 1.193 17 I CB 0.607 38.590 38.000 -0.028 0.000 1.345 17 I HN 0.459 nan 8.210 nan 0.000 0.461 18 I N 8.205 128.753 120.570 -0.038 0.000 2.563 18 I HA 0.255 4.425 4.170 0.000 0.000 0.276 18 I C -2.472 173.617 176.117 -0.047 0.000 1.074 18 I CA -1.630 59.646 61.300 -0.040 0.000 1.124 18 I CB 1.931 39.904 38.000 -0.044 0.000 1.225 18 I HN 0.183 nan 8.210 nan 0.000 0.482 19 P HA 0.102 nan 4.420 nan 0.000 0.268 19 P C -2.446 174.805 177.300 -0.082 0.000 1.205 19 P CA -1.158 61.897 63.100 -0.076 0.000 0.771 19 P CB -0.018 31.623 31.700 -0.098 0.000 0.858 20 P HA 0.040 nan 4.420 nan 0.000 0.266 20 P C -0.504 176.679 177.300 -0.195 0.000 1.586 20 P CA 0.013 63.028 63.100 -0.142 0.000 1.088 20 P CB -0.022 31.649 31.700 -0.048 0.000 1.584 21 V N 3.371 123.096 119.914 -0.315 0.000 2.585 21 V HA -0.007 4.113 4.120 0.000 0.000 0.296 21 V C 1.050 177.091 176.094 -0.089 0.000 1.035 21 V CA 0.259 62.428 62.300 -0.219 0.000 1.084 21 V CB -0.193 31.395 31.823 -0.392 0.000 0.953 21 V HN 0.462 nan 8.190 nan 0.000 0.483 22 S N 3.531 119.227 115.700 -0.007 0.000 2.560 22 S HA 0.151 4.622 4.470 0.000 0.000 0.284 22 S C 0.415 175.021 174.600 0.010 0.000 1.327 22 S CA -0.435 57.778 58.200 0.022 0.000 1.055 22 S CB 0.339 63.573 63.200 0.057 0.000 0.868 22 S HN 0.838 nan 8.310 nan 0.000 0.506 23 T N 4.084 118.608 114.554 -0.050 0.000 2.743 23 T HA 0.306 4.656 4.350 0.000 0.000 0.293 23 T C 0.149 174.557 174.700 -0.487 0.000 0.945 23 T CA -0.521 61.426 62.100 -0.255 0.000 1.030 23 T CB 0.024 68.689 68.868 -0.339 0.000 0.912 23 T HN 0.306 nan 8.240 nan 0.000 0.483 24 I N 4.337 124.670 120.570 -0.395 0.000 2.371 24 I HA 0.370 4.540 4.170 0.000 0.000 0.290 24 I C -0.211 175.615 176.117 -0.485 0.000 1.028 24 I CA -0.936 60.187 61.300 -0.295 0.000 1.345 24 I CB -0.149 37.790 38.000 -0.102 0.000 1.407 24 I HN 0.501 nan 8.210 nan 0.000 0.501 25 F N 3.249 123.235 119.950 0.059 0.000 2.492 25 F HA 0.459 4.986 4.527 0.000 0.000 0.327 25 F C 1.127 176.923 175.800 -0.007 0.000 1.079 25 F CA -0.787 57.235 58.000 0.036 0.000 0.967 25 F CB 1.366 40.446 39.000 0.133 0.000 1.169 25 F HN 0.475 nan 8.300 nan 0.000 0.472 26 T N -1.120 113.496 114.554 0.102 0.000 2.766 26 T HA 0.368 4.719 4.350 0.000 0.000 0.295 26 T C 1.321 175.897 174.700 -0.207 0.000 1.024 26 T CA -0.194 61.893 62.100 -0.022 0.000 1.018 26 T CB 0.966 69.805 68.868 -0.047 0.000 1.002 26 T HN 0.739 nan 8.240 nan 0.000 0.532 27 A N 1.050 123.752 122.820 -0.196 0.000 2.084 27 A HA -0.143 4.177 4.320 0.000 0.000 0.221 27 A C 1.900 179.227 177.584 -0.428 0.000 1.161 27 A CA 1.806 53.669 52.037 -0.290 0.000 0.653 27 A CB -0.988 17.953 19.000 -0.097 0.000 0.802 27 A HN 0.977 nan 8.150 nan 0.000 0.457 28 D N -2.181 118.036 120.400 -0.305 0.000 2.340 28 D HA 0.238 4.878 4.640 0.000 0.000 0.220 28 D C 1.136 177.289 176.300 -0.245 0.000 1.039 28 D CA 0.852 54.720 54.000 -0.221 0.000 0.866 28 D CB -0.726 40.005 40.800 -0.115 0.000 0.913 28 D HN 0.863 nan 8.370 nan 0.000 0.523 29 G N 0.227 108.788 108.800 -0.399 0.000 2.137 29 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 29 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 29 G C -0.158 174.703 174.900 -0.065 0.000 1.002 29 G CA -0.187 44.776 45.100 -0.228 0.000 0.702 29 G HN 0.336 nan 8.290 nan 0.000 0.515 30 Q N -0.631 119.190 119.800 0.035 0.000 2.245 30 Q HA 0.574 4.915 4.340 0.000 0.000 0.256 30 Q C 0.570 176.714 176.000 0.240 0.000 0.942 30 Q CA -1.240 54.628 55.803 0.109 0.000 0.896 30 Q CB 1.752 30.495 28.738 0.009 0.000 1.272 30 Q HN 0.592 nan 8.270 nan 0.000 0.442 31 L N 2.815 124.166 121.223 0.213 0.000 2.706 31 L HA -0.115 4.225 4.340 0.000 0.000 0.282 31 L C -0.124 176.670 176.870 -0.127 0.000 1.219 31 L CA 0.814 55.645 54.840 -0.014 0.000 0.935 31 L CB 0.055 42.045 42.059 -0.114 0.000 1.204 31 L HN 0.435 nan 8.230 nan 0.000 0.491 32 D N 4.782 125.077 120.400 -0.174 0.000 2.428 32 D HA 0.121 4.761 4.640 0.000 0.000 0.221 32 D C 0.729 176.875 176.300 -0.258 0.000 1.123 32 D CA -0.165 53.735 54.000 -0.166 0.000 0.869 32 D CB 0.772 41.518 40.800 -0.090 0.000 1.032 32 D HN 0.650 nan 8.370 nan 0.000 0.506 33 K N 3.204 123.377 120.400 -0.379 0.000 2.001 33 K HA -0.068 4.252 4.320 0.000 0.000 0.208 33 K C -0.910 175.588 176.600 -0.170 0.000 1.048 33 K CA 1.111 57.038 56.287 -0.601 0.000 0.932 33 K CB -0.584 31.425 32.500 -0.819 0.000 0.715 33 K HN 0.365 nan 8.250 nan 0.000 0.437 34 P HA -0.129 nan 4.420 nan 0.000 0.217 34 P C 1.361 178.650 177.300 -0.018 0.000 1.150 34 P CA 1.562 64.646 63.100 -0.027 0.000 0.832 34 P CB -0.230 31.458 31.700 -0.019 0.000 0.787 35 G N -0.766 108.015 108.800 -0.031 0.000 2.404 35 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 35 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 35 G C 1.483 176.386 174.900 0.006 0.000 1.174 35 G CA 1.434 46.528 45.100 -0.010 0.000 0.780 35 G HN 0.171 nan 8.290 nan 0.000 0.537 36 T N 1.802 116.355 114.554 -0.003 0.000 2.746 36 T HA -0.018 4.333 4.350 0.000 0.000 0.267 36 T C 2.807 177.563 174.700 0.092 0.000 1.039 36 T CA 1.571 63.709 62.100 0.063 0.000 1.142 36 T CB -0.407 68.512 68.868 0.084 0.000 0.866 36 T HN 0.368 nan 8.240 nan 0.000 0.444 37 A N 1.413 124.256 122.820 0.037 0.000 1.940 37 A HA 0.117 4.437 4.320 0.000 0.000 0.219 37 A C 2.627 180.165 177.584 -0.076 0.000 1.176 37 A CA 1.886 53.747 52.037 -0.294 0.000 0.631 37 A CB -1.052 17.599 19.000 -0.583 0.000 0.814 37 A HN 0.520 nan 8.150 nan 0.000 0.446 38 A N -0.581 122.243 122.820 0.006 0.000 1.898 38 A HA 0.036 4.356 4.320 0.000 0.000 0.216 38 A C 2.121 179.752 177.584 0.079 0.000 1.181 38 A CA 1.613 53.685 52.037 0.057 0.000 0.620 38 A CB -0.605 18.422 19.000 0.044 0.000 0.819 38 A HN 0.704 nan 8.150 nan 0.000 0.442 39 L N 0.227 121.496 121.223 0.078 0.000 2.012 39 L HA -0.147 4.193 4.340 0.000 0.000 0.210 39 L C 2.223 179.160 176.870 0.112 0.000 1.073 39 L CA 1.874 56.768 54.840 0.090 0.000 0.748 39 L CB -0.527 41.585 42.059 0.088 0.000 0.891 39 L HN 0.438 nan 8.230 nan 0.000 0.431 40 I N -0.080 120.585 120.570 0.158 0.000 2.151 40 I HA -0.352 3.818 4.170 0.000 0.000 0.243 40 I C 2.055 178.273 176.117 0.168 0.000 1.080 40 I CA 1.767 63.194 61.300 0.212 0.000 1.339 40 I CB -0.612 37.583 38.000 0.325 0.000 1.039 40 I HN 0.350 nan 8.210 nan 0.000 0.409 41 D N 0.459 120.965 120.400 0.177 0.000 2.183 41 D HA -0.144 4.496 4.640 0.000 0.000 0.203 41 D C 1.753 178.106 176.300 0.088 0.000 0.969 41 D CA 1.032 55.115 54.000 0.138 0.000 0.842 41 D CB -0.381 40.520 40.800 0.168 0.000 0.957 41 D HN 0.311 nan 8.370 nan 0.000 0.484 42 D N 0.434 120.883 120.400 0.082 0.000 2.116 42 D HA -0.133 4.507 4.640 0.000 0.000 0.193 42 D C 2.137 178.465 176.300 0.047 0.000 0.998 42 D CA 0.499 54.535 54.000 0.061 0.000 0.836 42 D CB -0.188 40.650 40.800 0.063 0.000 0.951 42 D HN 0.105 nan 8.370 nan 0.000 0.449 43 L N 0.632 121.883 121.223 0.048 0.000 2.017 43 L HA -0.079 4.261 4.340 0.000 0.000 0.208 43 L C 2.482 179.365 176.870 0.022 0.000 1.073 43 L CA 1.043 55.898 54.840 0.025 0.000 0.745 43 L CB -0.983 41.084 42.059 0.014 0.000 0.894 43 L HN 0.101 nan 8.230 nan 0.000 0.432 44 I N -0.595 119.998 120.570 0.038 0.000 2.163 44 I HA -0.340 3.830 4.170 0.000 0.000 0.243 44 I C 2.518 178.646 176.117 0.019 0.000 1.085 44 I CA 1.248 62.565 61.300 0.028 0.000 1.347 44 I CB -0.319 37.700 38.000 0.033 0.000 1.044 44 I HN 0.192 nan 8.210 nan 0.000 0.408 45 K N 1.585 122.001 120.400 0.025 0.000 2.103 45 K HA -0.146 4.174 4.320 0.000 0.000 0.207 45 K C 1.919 178.527 176.600 0.013 0.000 1.048 45 K CA 1.601 57.900 56.287 0.020 0.000 0.930 45 K CB -0.249 32.268 32.500 0.028 0.000 0.716 45 K HN 0.320 nan 8.250 nan 0.000 0.444 46 A N -0.565 122.261 122.820 0.010 0.000 2.209 46 A HA 0.195 4.515 4.320 0.000 0.000 0.212 46 A C 1.377 178.955 177.584 -0.010 0.000 1.158 46 A CA 0.928 52.965 52.037 -0.001 0.000 0.742 46 A CB -0.651 18.346 19.000 -0.005 0.000 0.790 46 A HN 0.572 nan 8.150 nan 0.000 0.472 47 G N -1.013 107.783 108.800 -0.006 0.000 2.131 47 G HA2 -0.116 3.844 3.960 0.000 0.000 0.223 47 G HA3 -0.116 3.844 3.960 0.000 0.000 0.223 47 G C 0.379 175.271 174.900 -0.013 0.000 0.990 47 G CA 0.411 45.505 45.100 -0.010 0.000 0.671 47 G HN 1.702 nan 8.290 nan 0.000 0.521 48 V N -2.360 117.547 119.914 -0.013 0.000 3.096 48 V HA 0.450 4.571 4.120 0.000 0.000 0.306 48 V C 1.088 177.179 176.094 -0.006 0.000 1.088 48 V CA 0.656 62.947 62.300 -0.016 0.000 1.129 48 V CB 1.072 32.881 31.823 -0.023 0.000 1.014 48 V HN 0.145 nan 8.190 nan 0.000 0.486 49 D N 1.916 122.314 120.400 -0.004 0.000 2.340 49 D HA 0.343 4.983 4.640 0.000 0.000 0.220 49 D C 0.701 177.017 176.300 0.027 0.000 1.039 49 D CA 1.353 55.356 54.000 0.005 0.000 0.866 49 D CB 0.961 41.763 40.800 0.003 0.000 0.913 49 D HN 1.032 nan 8.370 nan 0.000 0.523 50 G N 0.136 108.952 108.800 0.028 0.000 2.328 50 G HA2 0.427 4.388 3.960 0.000 0.000 0.295 50 G HA3 0.427 4.388 3.960 0.000 0.000 0.295 50 G C -2.071 172.831 174.900 0.004 0.000 1.413 50 G CA -0.851 44.283 45.100 0.056 0.000 0.817 50 G HN 0.034 nan 8.290 nan 0.000 0.546 51 L N 0.316 121.534 121.223 -0.008 0.000 2.409 51 L HA 0.582 4.923 4.340 0.000 0.000 0.272 51 L C -1.330 175.418 176.870 -0.203 0.000 0.980 51 L CA -0.794 53.940 54.840 -0.177 0.000 0.826 51 L CB 2.383 44.307 42.059 -0.224 0.000 1.268 51 L HN 0.523 nan 8.230 nan 0.000 0.407 52 F N 4.399 124.061 119.950 -0.480 0.000 2.332 52 F HA 0.573 5.100 4.527 0.000 0.000 0.368 52 F C -0.980 174.540 175.800 -0.467 0.000 1.110 52 F CA -1.382 56.396 58.000 -0.371 0.000 1.087 52 F CB 0.449 39.280 39.000 -0.282 0.000 1.235 52 F HN 0.089 nan 8.300 nan 0.000 0.470 53 F N 5.733 125.636 119.950 -0.078 0.000 2.385 53 F HA 0.505 5.033 4.527 0.000 0.000 0.336 53 F C 0.516 176.106 175.800 -0.351 0.000 1.100 53 F CA -0.817 57.061 58.000 -0.202 0.000 1.116 53 F CB 0.953 39.939 39.000 -0.025 0.000 1.166 53 F HN 0.394 nan 8.300 nan 0.000 0.511 54 L N 1.471 122.633 121.223 -0.102 0.000 3.598 54 L HA -0.199 4.141 4.340 0.000 0.000 0.422 54 L C 0.627 177.376 176.870 -0.202 0.000 1.262 54 L CA 0.366 55.200 54.840 -0.009 0.000 0.889 54 L CB -2.071 40.076 42.059 0.146 0.000 1.857 54 L HN 0.915 nan 8.230 nan 0.000 0.858 55 G N -0.961 107.490 108.800 -0.582 0.000 2.510 55 G HA2 0.460 4.420 3.960 0.000 0.000 0.280 55 G HA3 0.460 4.420 3.960 0.000 0.000 0.280 55 G C 0.953 176.042 174.900 0.315 0.000 1.386 55 G CA 0.298 45.214 45.100 -0.307 0.000 1.047 55 G HN 0.171 nan 8.290 nan 0.000 0.527 56 S N -0.237 115.776 115.700 0.522 0.000 2.359 56 S HA -0.131 4.339 4.470 0.000 0.000 0.224 56 S C 2.500 177.195 174.600 0.159 0.000 1.035 56 S CA 1.526 59.998 58.200 0.452 0.000 1.018 56 S CB -0.688 62.811 63.200 0.497 0.000 0.876 56 S HN 0.816 nan 8.310 nan 0.000 0.448 57 G N 1.024 109.879 108.800 0.092 0.000 2.448 57 G HA2 0.010 3.970 3.960 0.000 0.000 0.219 57 G HA3 0.010 3.970 3.960 0.000 0.000 0.219 57 G C 1.213 176.123 174.900 0.017 0.000 1.127 57 G CA 0.738 45.839 45.100 0.003 0.000 0.766 57 G HN 0.586 nan 8.290 nan 0.000 0.552 58 G N -0.362 108.447 108.800 0.015 0.000 2.848 58 G HA2 0.267 4.228 3.960 0.000 0.000 0.208 58 G HA3 0.267 4.228 3.960 0.000 0.000 0.208 58 G C 0.452 175.443 174.900 0.152 0.000 1.152 58 G CA 0.424 45.556 45.100 0.053 0.000 0.789 58 G HN 0.511 nan 8.290 nan 0.000 0.531 59 E N -1.578 118.698 120.200 0.126 0.000 2.694 59 E HA -0.315 4.035 4.350 0.000 0.000 0.272 59 E C 1.100 177.734 176.600 0.057 0.000 1.040 59 E CA 0.401 56.839 56.400 0.063 0.000 0.809 59 E CB -2.086 27.705 29.700 0.152 0.000 1.389 59 E HN 0.749 nan 8.360 nan 0.000 0.413 60 F N -0.152 119.831 119.950 0.054 0.000 2.202 60 F HA -0.195 4.333 4.527 0.000 0.000 0.301 60 F C 2.172 178.010 175.800 0.063 0.000 1.082 60 F CA 1.305 59.350 58.000 0.075 0.000 1.313 60 F CB -0.609 38.447 39.000 0.095 0.000 1.024 60 F HN 0.069 nan 8.300 nan 0.000 0.495 61 S N -0.923 114.229 115.700 -0.912 0.000 2.522 61 S HA -0.018 4.452 4.470 0.000 0.000 0.227 61 S C 1.306 175.723 174.600 -0.305 0.000 0.986 61 S CA 0.433 58.186 58.200 -0.744 0.000 0.929 61 S CB -0.319 62.268 63.200 -1.023 0.000 0.769 61 S HN 0.541 nan 8.310 nan 0.000 0.529 62 Q N 0.443 120.109 119.800 -0.224 0.000 2.219 62 Q HA 0.510 4.850 4.340 0.000 0.000 0.209 62 Q C -0.435 175.508 176.000 -0.095 0.000 0.854 62 Q CA 0.077 55.791 55.803 -0.150 0.000 0.960 62 Q CB 0.439 29.078 28.738 -0.165 0.000 1.116 62 Q HN 0.508 nan 8.270 nan 0.000 0.500 63 L N -0.383 120.821 121.223 -0.032 0.000 2.334 63 L HA 0.668 5.009 4.340 0.000 0.000 0.273 63 L C 0.669 177.558 176.870 0.031 0.000 1.013 63 L CA -1.242 53.608 54.840 0.018 0.000 0.816 63 L CB 1.602 43.725 42.059 0.106 0.000 1.278 63 L HN 0.070 nan 8.230 nan 0.000 0.431 64 G N 0.078 108.890 108.800 0.020 0.000 2.572 64 G HA2 0.402 4.363 3.960 0.000 0.000 0.261 64 G HA3 0.402 4.363 3.960 0.000 0.000 0.261 64 G C 0.827 175.750 174.900 0.038 0.000 1.197 64 G CA 0.178 45.291 45.100 0.021 0.000 0.870 64 G HN 0.838 nan 8.290 nan 0.000 0.548 65 A N -0.002 122.836 122.820 0.030 0.000 1.883 65 A HA -0.060 4.261 4.320 0.000 0.000 0.217 65 A C 2.146 179.722 177.584 -0.013 0.000 1.186 65 A CA 1.882 53.933 52.037 0.023 0.000 0.624 65 A CB -0.340 18.669 19.000 0.015 0.000 0.822 65 A HN 0.584 nan 8.150 nan 0.000 0.444 66 E N -0.026 120.164 120.200 -0.017 0.000 2.106 66 E HA -0.166 4.185 4.350 0.000 0.000 0.192 66 E C 1.878 178.469 176.600 -0.015 0.000 0.984 66 E CA 1.224 57.603 56.400 -0.035 0.000 0.806 66 E CB -0.374 29.313 29.700 -0.022 0.000 0.750 66 E HN 0.784 nan 8.360 nan 0.000 0.458 67 E N 0.628 120.837 120.200 0.015 0.000 2.077 67 E HA -0.141 4.209 4.350 0.000 0.000 0.193 67 E C 2.227 178.867 176.600 0.067 0.000 0.989 67 E CA 0.755 57.184 56.400 0.048 0.000 0.800 67 E CB -0.032 29.708 29.700 0.067 0.000 0.746 67 E HN 0.123 nan 8.360 nan 0.000 0.452 68 R N 0.849 121.387 120.500 0.064 0.000 2.073 68 R HA -0.107 4.233 4.340 0.000 0.000 0.234 68 R C 2.295 178.620 176.300 0.041 0.000 1.134 68 R CA 1.312 57.463 56.100 0.085 0.000 0.952 68 R CB -0.083 30.281 30.300 0.107 0.000 0.850 68 R HN 0.043 nan 8.270 nan 0.000 0.433 69 K N 0.291 120.648 120.400 -0.072 0.000 2.032 69 K HA -0.129 4.191 4.320 0.000 0.000 0.209 69 K C 2.218 178.815 176.600 -0.005 0.000 1.048 69 K CA 1.506 57.644 56.287 -0.249 0.000 0.927 69 K CB -0.244 31.900 32.500 -0.594 0.000 0.712 69 K HN 0.148 nan 8.250 nan 0.000 0.441 70 A N 1.587 124.414 122.820 0.012 0.000 1.883 70 A HA -0.185 4.135 4.320 0.000 0.000 0.217 70 A C 2.186 179.832 177.584 0.103 0.000 1.186 70 A CA 1.520 53.597 52.037 0.067 0.000 0.624 70 A CB -0.690 18.332 19.000 0.038 0.000 0.822 70 A HN 0.198 nan 8.150 nan 0.000 0.444 71 I N -0.246 120.376 120.570 0.087 0.000 2.179 71 I HA -0.283 3.887 4.170 0.000 0.000 0.242 71 I C 2.988 179.143 176.117 0.063 0.000 1.088 71 I CA 1.095 62.447 61.300 0.087 0.000 1.357 71 I CB -0.373 37.678 38.000 0.084 0.000 1.051 71 I HN 0.354 nan 8.210 nan 0.000 0.409 72 A N 0.624 123.495 122.820 0.085 0.000 1.883 72 A HA -0.264 4.057 4.320 0.000 0.000 0.217 72 A C 2.489 180.095 177.584 0.037 0.000 1.186 72 A CA 1.823 53.901 52.037 0.068 0.000 0.624 72 A CB -0.680 18.432 19.000 0.187 0.000 0.822 72 A HN 0.324 nan 8.150 nan 0.000 0.444 73 R N -1.724 118.859 120.500 0.138 0.000 2.070 73 R HA -0.157 4.183 4.340 0.000 0.000 0.233 73 R C 2.048 178.376 176.300 0.047 0.000 1.137 73 R CA 1.888 58.048 56.100 0.100 0.000 0.945 73 R CB -0.554 29.848 30.300 0.171 0.000 0.845 73 R HN 0.526 nan 8.270 nan 0.000 0.430 74 F N 1.207 121.126 119.950 -0.052 0.000 2.126 74 F HA -0.217 4.311 4.527 0.000 0.000 0.299 74 F C 2.122 177.837 175.800 -0.141 0.000 1.096 74 F CA 1.702 59.656 58.000 -0.077 0.000 1.255 74 F CB -0.517 38.432 39.000 -0.085 0.000 0.997 74 F HN 0.114 nan 8.300 nan 0.000 0.479 75 A N 0.658 123.262 122.820 -0.360 0.000 1.873 75 A HA -0.123 4.198 4.320 0.000 0.000 0.215 75 A C 2.310 179.568 177.584 -0.543 0.000 1.186 75 A CA 1.902 53.490 52.037 -0.747 0.000 0.616 75 A CB -1.215 16.921 19.000 -1.439 0.000 0.823 75 A HN 0.483 nan 8.150 nan 0.000 0.442 76 I N 0.063 120.433 120.570 -0.333 0.000 2.163 76 I HA -0.267 3.903 4.170 0.000 0.000 0.243 76 I C 1.917 177.941 176.117 -0.155 0.000 1.085 76 I CA 1.630 62.835 61.300 -0.158 0.000 1.347 76 I CB -0.508 37.446 38.000 -0.078 0.000 1.044 76 I HN 0.249 nan 8.210 nan 0.000 0.408 77 D N -0.401 119.889 120.400 -0.183 0.000 2.117 77 D HA -0.235 4.405 4.640 0.000 0.000 0.197 77 D C 2.052 178.227 176.300 -0.208 0.000 0.987 77 D CA 1.505 55.410 54.000 -0.160 0.000 0.829 77 D CB -0.430 40.297 40.800 -0.122 0.000 0.961 77 D HN 0.409 nan 8.370 nan 0.000 0.460 78 H N 0.365 119.160 119.070 -0.458 0.000 2.353 78 H HA -0.037 4.519 4.556 0.000 0.000 0.300 78 H C 1.995 177.197 175.328 -0.210 0.000 1.090 78 H CA 1.213 57.014 56.048 -0.412 0.000 1.327 78 H CB -0.206 29.170 29.762 -0.643 0.000 1.383 78 H HN -0.105 nan 8.280 nan 0.000 0.508 79 V N 0.402 120.218 119.914 -0.164 0.000 2.332 79 V HA -0.231 3.889 4.120 0.000 0.000 0.248 79 V C 0.983 177.002 176.094 -0.125 0.000 1.055 79 V CA 1.772 64.017 62.300 -0.092 0.000 1.038 79 V CB -0.665 31.187 31.823 0.048 0.000 0.651 79 V HN 0.757 nan 8.190 nan 0.000 0.450 80 D N -0.366 119.963 120.400 -0.119 0.000 2.689 80 D HA -0.263 4.377 4.640 0.000 0.000 0.237 80 D C 0.802 177.064 176.300 -0.063 0.000 1.148 80 D CA 0.937 54.877 54.000 -0.100 0.000 0.656 80 D CB -0.957 39.761 40.800 -0.137 0.000 1.050 80 D HN 0.626 nan 8.370 nan 0.000 0.426 81 R N -2.038 118.442 120.500 -0.034 0.000 3.946 81 R HA -0.311 4.029 4.340 0.000 0.000 0.329 81 R C 1.537 177.828 176.300 -0.014 0.000 1.209 81 R CA 1.466 57.558 56.100 -0.014 0.000 0.909 81 R CB -1.477 28.812 30.300 -0.017 0.000 1.355 81 R HN 0.479 nan 8.270 nan 0.000 0.539 82 R N 0.657 121.144 120.500 -0.021 0.000 2.096 82 R HA -0.055 4.285 4.340 0.000 0.000 0.235 82 R C 1.349 177.650 176.300 0.002 0.000 1.127 82 R CA 1.870 57.960 56.100 -0.017 0.000 0.968 82 R CB 0.069 30.350 30.300 -0.030 0.000 0.861 82 R HN 0.275 nan 8.270 nan 0.000 0.440 83 V N -3.146 116.782 119.914 0.024 0.000 3.130 83 V HA 0.514 4.634 4.120 0.000 0.000 0.310 83 V C -2.815 173.321 176.094 0.070 0.000 1.158 83 V CA -3.304 59.018 62.300 0.038 0.000 1.029 83 V CB 2.086 33.935 31.823 0.043 0.000 1.057 83 V HN -0.174 nan 8.190 nan 0.000 0.436 84 P HA 0.294 nan 4.420 nan 0.000 0.266 84 P C -0.823 176.600 177.300 0.206 0.000 1.195 84 P CA 0.139 63.343 63.100 0.173 0.000 0.768 84 P CB 0.679 32.512 31.700 0.222 0.000 0.838 85 V N 4.807 124.849 119.914 0.214 0.000 2.448 85 V HA 0.366 4.486 4.120 0.000 0.000 0.295 85 V C 0.122 176.291 176.094 0.124 0.000 1.025 85 V CA -0.505 61.919 62.300 0.207 0.000 0.859 85 V CB 1.341 33.305 31.823 0.234 0.000 0.988 85 V HN 0.353 nan 8.190 nan 0.000 0.431 86 L N 5.477 126.745 121.223 0.075 0.000 2.334 86 L HA 0.640 4.981 4.340 0.000 0.000 0.276 86 L C -0.871 176.162 176.870 0.272 0.000 1.014 86 L CA -0.647 54.176 54.840 -0.028 0.000 0.815 86 L CB 1.952 43.807 42.059 -0.340 0.000 1.268 86 L HN 0.372 nan 8.230 nan 0.000 0.428 87 I N 1.785 122.483 120.570 0.213 0.000 2.406 87 I HA 0.327 4.497 4.170 0.000 0.000 0.290 87 I C 0.574 176.879 176.117 0.312 0.000 0.999 87 I CA -0.382 61.093 61.300 0.292 0.000 1.124 87 I CB 1.595 39.715 38.000 0.201 0.000 1.289 87 I HN 0.606 nan 8.210 nan 0.000 0.441 88 G N 3.292 112.341 108.800 0.414 0.000 2.351 88 G HA2 0.376 4.337 3.960 0.000 0.000 0.287 88 G HA3 0.376 4.337 3.960 0.000 0.000 0.287 88 G C 0.660 175.624 174.900 0.106 0.000 1.159 88 G CA -0.111 45.173 45.100 0.307 0.000 0.929 88 G HN 0.778 nan 8.290 nan 0.000 0.435 89 T N 0.015 114.624 114.554 0.092 0.000 3.044 89 T HA 0.357 4.707 4.350 0.000 0.000 0.260 89 T C 1.189 175.955 174.700 0.109 0.000 1.019 89 T CA 0.264 62.425 62.100 0.103 0.000 0.921 89 T CB 0.687 69.620 68.868 0.109 0.000 1.053 89 T HN 0.577 nan 8.240 nan 0.000 0.533 90 G N -0.243 108.595 108.800 0.064 0.000 2.588 90 G HA2 0.657 4.617 3.960 0.000 0.000 0.281 90 G HA3 0.657 4.617 3.960 0.000 0.000 0.281 90 G C 0.134 175.202 174.900 0.281 0.000 1.236 90 G CA -0.161 45.039 45.100 0.167 0.000 0.969 90 G HN 0.828 nan 8.290 nan 0.000 0.504 91 G N -2.193 106.805 108.800 0.331 0.000 2.336 91 G HA2 0.449 4.409 3.960 0.000 0.000 0.286 91 G HA3 0.449 4.409 3.960 0.000 0.000 0.286 91 G C 0.541 175.341 174.900 -0.166 0.000 1.269 91 G CA 1.064 46.340 45.100 0.293 0.000 0.873 91 G HN 1.267 nan 8.290 nan 0.000 0.494 92 T N -2.261 112.123 114.554 -0.283 0.000 3.015 92 T HA 0.194 4.544 4.350 0.000 0.000 0.250 92 T C 0.803 175.407 174.700 -0.158 0.000 1.057 92 T CA 0.837 62.729 62.100 -0.347 0.000 1.066 92 T CB 0.103 68.747 68.868 -0.372 0.000 0.959 92 T HN 0.520 nan 8.240 nan 0.000 0.488 93 N N 1.730 120.393 118.700 -0.063 0.000 2.482 93 N HA 0.482 5.222 4.740 0.000 0.000 0.242 93 N C 1.160 176.699 175.510 0.048 0.000 1.100 93 N CA 0.092 53.139 53.050 -0.005 0.000 0.946 93 N CB 1.053 39.546 38.487 0.010 0.000 1.227 93 N HN 0.306 nan 8.380 nan 0.000 0.508 94 A N 4.540 127.398 122.820 0.064 0.000 1.972 94 A HA -0.127 4.193 4.320 0.000 0.000 0.219 94 A C 2.136 179.806 177.584 0.143 0.000 1.169 94 A CA 1.107 53.266 52.037 0.203 0.000 0.635 94 A CB -0.152 18.994 19.000 0.243 0.000 0.810 94 A HN 0.739 nan 8.150 nan 0.000 0.446 95 R N -0.800 119.750 120.500 0.083 0.000 2.092 95 R HA -0.119 4.221 4.340 0.000 0.000 0.231 95 R C 2.254 178.592 176.300 0.063 0.000 1.119 95 R CA 1.473 57.610 56.100 0.061 0.000 0.970 95 R CB -0.239 30.086 30.300 0.042 0.000 0.864 95 R HN 0.765 nan 8.270 nan 0.000 0.440 96 E N -0.078 120.162 120.200 0.066 0.000 2.106 96 E HA -0.137 4.213 4.350 0.000 0.000 0.192 96 E C 1.354 178.008 176.600 0.089 0.000 0.984 96 E CA 1.450 57.891 56.400 0.068 0.000 0.806 96 E CB 0.191 29.930 29.700 0.065 0.000 0.750 96 E HN 0.213 nan 8.360 nan 0.000 0.458 97 T N 1.096 115.719 114.554 0.115 0.000 2.684 97 T HA -0.168 4.182 4.350 0.000 0.000 0.267 97 T C 1.848 176.598 174.700 0.083 0.000 1.036 97 T CA 1.421 63.596 62.100 0.126 0.000 1.148 97 T CB -0.206 68.776 68.868 0.190 0.000 0.863 97 T HN 0.181 nan 8.240 nan 0.000 0.436 98 I N 0.797 121.405 120.570 0.065 0.000 2.179 98 I HA -0.175 3.995 4.170 0.000 0.000 0.242 98 I C 2.792 178.944 176.117 0.059 0.000 1.088 98 I CA 1.417 62.743 61.300 0.043 0.000 1.357 98 I CB -0.344 37.675 38.000 0.031 0.000 1.051 98 I HN 0.357 nan 8.210 nan 0.000 0.409 99 E N 1.377 121.616 120.200 0.065 0.000 2.058 99 E HA -0.240 4.110 4.350 0.000 0.000 0.194 99 E C 2.350 179.010 176.600 0.099 0.000 0.997 99 E CA 1.398 57.841 56.400 0.071 0.000 0.801 99 E CB -0.092 29.640 29.700 0.054 0.000 0.746 99 E HN 0.460 nan 8.360 nan 0.000 0.450 100 L N 0.538 121.818 121.223 0.095 0.000 2.131 100 L HA -0.138 4.203 4.340 0.000 0.000 0.210 100 L C 2.657 179.616 176.870 0.149 0.000 1.092 100 L CA 0.970 55.882 54.840 0.121 0.000 0.759 100 L CB -0.193 41.932 42.059 0.110 0.000 0.903 100 L HN 0.104 nan 8.230 nan 0.000 0.435 101 S N -0.798 114.966 115.700 0.107 0.000 2.377 101 S HA -0.145 4.325 4.470 0.000 0.000 0.223 101 S C 1.926 176.573 174.600 0.078 0.000 1.030 101 S CA 0.900 59.151 58.200 0.084 0.000 0.970 101 S CB -0.094 63.136 63.200 0.051 0.000 0.830 101 S HN 0.447 nan 8.310 nan 0.000 0.473 102 Q N 0.192 120.039 119.800 0.079 0.000 2.119 102 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 102 Q C 2.097 178.142 176.000 0.075 0.000 0.972 102 Q CA 1.116 56.958 55.803 0.064 0.000 0.847 102 Q CB -0.313 28.461 28.738 0.059 0.000 0.903 102 Q HN 0.647 nan 8.270 nan 0.000 0.433 103 H N 0.691 119.781 119.070 0.034 0.000 2.353 103 H HA -0.084 4.472 4.556 0.000 0.000 0.300 103 H C 1.874 177.223 175.328 0.036 0.000 1.090 103 H CA 1.587 57.656 56.048 0.035 0.000 1.327 103 H CB 0.163 29.949 29.762 0.041 0.000 1.383 103 H HN 0.241 nan 8.280 nan 0.000 0.508 104 A N 0.977 123.839 122.820 0.070 0.000 1.883 104 A HA -0.264 4.056 4.320 0.000 0.000 0.217 104 A C 2.526 180.083 177.584 -0.045 0.000 1.186 104 A CA 2.036 54.086 52.037 0.023 0.000 0.624 104 A CB -0.945 18.113 19.000 0.096 0.000 0.822 104 A HN 0.655 nan 8.150 nan 0.000 0.444 105 Q N -0.962 118.827 119.800 -0.019 0.000 2.061 105 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 105 Q C 2.361 178.328 176.000 -0.055 0.000 0.984 105 Q CA 1.937 57.728 55.803 -0.020 0.000 0.846 105 Q CB -0.249 28.489 28.738 -0.000 0.000 0.902 105 Q HN 0.758 nan 8.270 nan 0.000 0.421 106 Q N -0.375 119.373 119.800 -0.087 0.000 2.170 106 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 106 Q C 1.573 177.487 176.000 -0.143 0.000 0.976 106 Q CA 1.541 57.284 55.803 -0.101 0.000 0.858 106 Q CB -0.122 28.562 28.738 -0.090 0.000 0.907 106 Q HN 0.488 nan 8.270 nan 0.000 0.433 107 A N -0.555 122.123 122.820 -0.237 0.000 2.169 107 A HA 0.259 4.580 4.320 0.000 0.000 0.212 107 A C 1.404 178.927 177.584 -0.101 0.000 1.153 107 A CA 1.090 53.002 52.037 -0.207 0.000 0.756 107 A CB -0.101 18.706 19.000 -0.320 0.000 0.813 107 A HN 0.606 nan 8.150 nan 0.000 0.471 108 G N -2.262 106.496 108.800 -0.070 0.000 2.148 108 G HA2 0.222 4.182 3.960 0.000 0.000 0.157 108 G HA3 0.222 4.182 3.960 0.000 0.000 0.157 108 G C 0.310 175.208 174.900 -0.002 0.000 1.012 108 G CA 0.049 45.130 45.100 -0.032 0.000 0.677 108 G HN 1.387 nan 8.290 nan 0.000 0.506 109 A N 0.038 122.861 122.820 0.006 0.000 2.425 109 A HA 0.547 4.867 4.320 0.000 0.000 0.242 109 A C 1.133 178.757 177.584 0.067 0.000 1.077 109 A CA 0.759 52.825 52.037 0.047 0.000 0.781 109 A CB 0.342 19.373 19.000 0.053 0.000 1.020 109 A HN 0.213 nan 8.150 nan 0.000 0.494 110 D N 0.456 120.924 120.400 0.115 0.000 2.333 110 D HA 0.239 4.879 4.640 0.000 0.000 0.208 110 D C 0.783 177.236 176.300 0.254 0.000 0.984 110 D CA 1.482 55.596 54.000 0.190 0.000 0.873 110 D CB 0.489 41.455 40.800 0.278 0.000 0.935 110 D HN 0.736 nan 8.370 nan 0.000 0.521 111 G N 0.719 109.560 108.800 0.069 0.000 2.523 111 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 111 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 111 G C -1.479 173.337 174.900 -0.141 0.000 1.450 111 G CA -0.837 44.216 45.100 -0.079 0.000 0.790 111 G HN 0.085 nan 8.290 nan 0.000 0.496 112 I N -2.125 118.359 120.570 -0.142 0.000 2.846 112 I HA 0.888 5.058 4.170 0.000 0.000 0.307 112 I C -0.992 175.020 176.117 -0.176 0.000 1.053 112 I CA -1.452 59.790 61.300 -0.096 0.000 1.050 112 I CB 2.430 40.428 38.000 -0.005 0.000 1.239 112 I HN 0.289 nan 8.210 nan 0.000 0.439 113 V N 4.789 124.626 119.914 -0.128 0.000 2.444 113 V HA 0.481 4.601 4.120 0.000 0.000 0.294 113 V C -0.304 175.827 176.094 0.062 0.000 1.022 113 V CA -0.586 61.605 62.300 -0.182 0.000 0.850 113 V CB 1.624 33.102 31.823 -0.575 0.000 0.992 113 V HN 0.578 nan 8.190 nan 0.000 0.426 114 V N 6.269 126.267 119.914 0.140 0.000 2.407 114 V HA 0.483 4.603 4.120 0.000 0.000 0.291 114 V C -0.053 176.321 176.094 0.467 0.000 1.018 114 V CA -0.446 62.029 62.300 0.292 0.000 0.842 114 V CB 1.800 33.816 31.823 0.321 0.000 0.996 114 V HN 0.791 nan 8.190 nan 0.000 0.426 115 I N 5.041 125.842 120.570 0.384 0.000 2.662 115 I HA 0.319 4.490 4.170 0.000 0.000 0.291 115 I C 0.566 176.965 176.117 0.470 0.000 1.046 115 I CA -0.279 61.226 61.300 0.342 0.000 1.361 115 I CB 1.061 39.080 38.000 0.031 0.000 1.429 115 I HN 0.856 nan 8.210 nan 0.000 0.558 116 N N 6.435 125.423 118.700 0.481 0.000 2.482 116 N HA 0.227 4.967 4.740 0.000 0.000 0.260 116 N C -2.743 172.824 175.510 0.094 0.000 1.236 116 N CA -1.453 51.768 53.050 0.285 0.000 0.938 116 N CB -0.320 38.384 38.487 0.361 0.000 1.128 116 N HN 0.215 nan 8.380 nan 0.000 0.448 117 P HA 0.006 nan 4.420 nan 0.000 0.265 117 P C -0.502 176.733 177.300 -0.109 0.000 1.193 117 P CA 0.220 63.126 63.100 -0.322 0.000 0.765 117 P CB -0.141 31.275 31.700 -0.473 0.000 0.823 118 Y N 0.712 121.022 120.300 0.017 0.000 2.557 118 Y HA 0.370 4.921 4.550 0.000 0.000 0.247 118 Y C 0.957 176.881 175.900 0.040 0.000 1.164 118 Y CA -0.522 57.590 58.100 0.020 0.000 1.218 118 Y CB -0.787 37.681 38.460 0.012 0.000 1.210 118 Y HN 0.224 nan 8.280 nan 0.000 0.529 119 Y N 0.062 120.271 120.300 -0.153 0.000 2.483 119 Y HA 0.279 4.830 4.550 0.000 0.000 0.243 119 Y C 0.140 175.928 175.900 -0.186 0.000 1.024 119 Y CA -0.710 57.282 58.100 -0.181 0.000 1.091 119 Y CB -0.544 37.756 38.460 -0.267 0.000 1.034 119 Y HN 0.003 nan 8.280 nan 0.000 0.475 120 W N 4.031 125.194 121.300 -0.228 0.000 2.295 120 W HA 0.140 4.800 4.660 0.000 0.000 0.335 120 W C -0.133 176.297 176.519 -0.149 0.000 1.351 120 W CA -0.439 56.773 57.345 -0.222 0.000 1.273 120 W CB 0.338 29.723 29.460 -0.125 0.000 1.214 120 W HN 0.007 nan 8.180 nan 0.000 0.563 121 K N 4.864 125.344 120.400 0.132 0.000 2.219 121 K HA 0.218 4.538 4.320 0.000 0.000 0.280 121 K C -0.083 176.570 176.600 0.088 0.000 1.104 121 K CA -0.513 55.824 56.287 0.082 0.000 0.925 121 K CB -0.510 32.023 32.500 0.056 0.000 1.261 121 K HN 0.418 nan 8.250 nan 0.000 0.445 122 V N -0.020 119.921 119.914 0.044 0.000 3.051 122 V HA 0.200 4.320 4.120 0.000 0.000 0.306 122 V C 0.871 176.972 176.094 0.011 0.000 1.083 122 V CA -0.860 61.440 62.300 -0.001 0.000 1.104 122 V CB 0.878 32.662 31.823 -0.065 0.000 1.027 122 V HN 0.767 nan 8.190 nan 0.000 0.483 123 S N 1.221 116.916 115.700 -0.009 0.000 2.560 123 S HA -0.008 4.462 4.470 0.000 0.000 0.276 123 S C 1.042 175.662 174.600 0.033 0.000 1.350 123 S CA 0.801 59.005 58.200 0.008 0.000 1.024 123 S CB 0.305 63.498 63.200 -0.012 0.000 0.864 123 S HN 1.059 nan 8.310 nan 0.000 0.536 124 E N 1.712 121.940 120.200 0.046 0.000 2.085 124 E HA -0.213 4.137 4.350 0.000 0.000 0.194 124 E C 2.179 178.820 176.600 0.069 0.000 0.994 124 E CA 1.353 57.794 56.400 0.068 0.000 0.801 124 E CB -0.650 29.087 29.700 0.062 0.000 0.743 124 E HN 0.860 nan 8.360 nan 0.000 0.453 125 A N 1.210 124.057 122.820 0.046 0.000 1.902 125 A HA -0.215 4.105 4.320 0.000 0.000 0.217 125 A C 1.960 179.572 177.584 0.046 0.000 1.181 125 A CA 1.674 53.737 52.037 0.043 0.000 0.623 125 A CB -0.612 18.402 19.000 0.023 0.000 0.818 125 A HN 0.274 nan 8.150 nan 0.000 0.443 126 N N -0.421 118.296 118.700 0.028 0.000 2.244 126 N HA -0.106 4.634 4.740 0.000 0.000 0.183 126 N C 1.540 177.085 175.510 0.058 0.000 1.016 126 N CA 1.239 54.302 53.050 0.022 0.000 0.866 126 N CB -0.452 38.019 38.487 -0.027 0.000 0.980 126 N HN 0.406 nan 8.380 nan 0.000 0.430 127 L N 1.099 122.368 121.223 0.077 0.000 2.027 127 L HA 0.056 4.396 4.340 0.000 0.000 0.206 127 L C 1.975 178.992 176.870 0.245 0.000 1.074 127 L CA 1.169 56.087 54.840 0.130 0.000 0.745 127 L CB -0.614 41.546 42.059 0.168 0.000 0.898 127 L HN 0.056 nan 8.230 nan 0.000 0.433 128 I N -1.131 119.568 120.570 0.216 0.000 2.163 128 I HA -0.371 3.799 4.170 0.000 0.000 0.243 128 I C 2.917 179.142 176.117 0.180 0.000 1.085 128 I CA 1.538 62.971 61.300 0.221 0.000 1.347 128 I CB -0.403 37.682 38.000 0.140 0.000 1.044 128 I HN 0.210 nan 8.210 nan 0.000 0.408 129 R N -0.012 120.564 120.500 0.126 0.000 2.091 129 R HA -0.257 4.083 4.340 0.000 0.000 0.238 129 R C 2.319 178.678 176.300 0.098 0.000 1.136 129 R CA 1.937 58.093 56.100 0.094 0.000 0.959 129 R CB -1.478 28.863 30.300 0.067 0.000 0.856 129 R HN 0.610 nan 8.270 nan 0.000 0.437 130 Y N 0.189 120.466 120.300 -0.038 0.000 2.097 130 Y HA -0.131 4.419 4.550 0.000 0.000 0.282 130 Y C 1.896 177.741 175.900 -0.091 0.000 1.152 130 Y CA 2.076 60.101 58.100 -0.125 0.000 1.136 130 Y CB -0.742 37.551 38.460 -0.279 0.000 0.975 130 Y HN 0.252 nan 8.280 nan 0.000 0.498 131 F N 0.796 120.685 119.950 -0.101 0.000 2.186 131 F HA -0.087 4.441 4.527 0.000 0.000 0.299 131 F C 2.338 178.057 175.800 -0.136 0.000 1.090 131 F CA 1.681 59.569 58.000 -0.187 0.000 1.307 131 F CB -0.728 38.274 39.000 0.003 0.000 1.019 131 F HN 0.122 nan 8.300 nan 0.000 0.489 132 E N 0.040 120.309 120.200 0.115 0.000 2.051 132 E HA -0.270 4.080 4.350 0.000 0.000 0.192 132 E C 2.256 178.858 176.600 0.003 0.000 0.991 132 E CA 1.534 57.967 56.400 0.056 0.000 0.799 132 E CB -0.353 29.383 29.700 0.060 0.000 0.748 132 E HN 0.583 nan 8.360 nan 0.000 0.449 133 Q N 0.539 120.319 119.800 -0.033 0.000 2.172 133 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 133 Q C 2.179 178.128 176.000 -0.084 0.000 0.964 133 Q CA 1.187 56.962 55.803 -0.047 0.000 0.855 133 Q CB -0.118 28.605 28.738 -0.024 0.000 0.918 133 Q HN 0.119 nan 8.270 nan 0.000 0.444 134 V N 1.996 121.803 119.914 -0.179 0.000 2.307 134 V HA -0.250 3.870 4.120 0.000 0.000 0.245 134 V C 2.662 178.721 176.094 -0.058 0.000 1.045 134 V CA 1.803 64.007 62.300 -0.161 0.000 1.024 134 V CB -1.083 30.554 31.823 -0.310 0.000 0.651 134 V HN 0.541 nan 8.190 nan 0.000 0.449 135 A N 0.221 123.025 122.820 -0.028 0.000 1.892 135 A HA -0.295 4.026 4.320 0.000 0.000 0.218 135 A C 1.921 179.505 177.584 -0.000 0.000 1.188 135 A CA 2.295 54.333 52.037 0.001 0.000 0.631 135 A CB -0.727 18.285 19.000 0.019 0.000 0.822 135 A HN 0.553 nan 8.150 nan 0.000 0.447 136 D N -0.285 120.113 120.400 -0.003 0.000 2.310 136 D HA -0.073 4.567 4.640 0.000 0.000 0.212 136 D C 2.196 178.496 176.300 0.001 0.000 0.965 136 D CA 1.338 55.339 54.000 0.002 0.000 0.879 136 D CB -0.238 40.564 40.800 0.004 0.000 0.921 136 D HN 0.610 nan 8.370 nan 0.000 0.510 137 S N -0.383 115.315 115.700 -0.004 0.000 2.522 137 S HA 0.044 4.515 4.470 0.000 0.000 0.227 137 S C 0.853 175.458 174.600 0.009 0.000 0.986 137 S CA 0.095 58.296 58.200 0.002 0.000 0.929 137 S CB -0.262 62.937 63.200 -0.002 0.000 0.769 137 S HN 0.090 nan 8.310 nan 0.000 0.529 138 V N -2.014 117.905 119.914 0.008 0.000 3.160 138 V HA 0.767 4.887 4.120 0.000 0.000 0.310 138 V C 0.415 176.516 176.094 0.011 0.000 1.181 138 V CA -0.259 62.048 62.300 0.012 0.000 1.047 138 V CB 1.331 33.163 31.823 0.015 0.000 1.068 138 V HN 0.225 nan 8.190 nan 0.000 0.441 139 T N -1.188 113.373 114.554 0.012 0.000 3.129 139 T HA 0.417 4.767 4.350 0.000 0.000 0.267 139 T C 0.163 174.873 174.700 0.016 0.000 1.018 139 T CA -0.081 62.026 62.100 0.012 0.000 0.903 139 T CB -0.064 68.809 68.868 0.009 0.000 1.067 139 T HN 0.397 nan 8.240 nan 0.000 0.549 140 L N 2.837 124.072 121.223 0.021 0.000 2.453 140 L HA 0.486 4.826 4.340 0.000 0.000 0.261 140 L C -2.192 174.701 176.870 0.038 0.000 1.179 140 L CA -2.219 52.642 54.840 0.034 0.000 0.813 140 L CB 0.287 42.366 42.059 0.033 0.000 1.110 140 L HN -0.013 nan 8.230 nan 0.000 0.466 141 P HA 0.120 nan 4.420 nan 0.000 0.265 141 P C -0.689 176.620 177.300 0.016 0.000 1.193 141 P CA 0.038 63.186 63.100 0.080 0.000 0.765 141 P CB 0.544 32.386 31.700 0.236 0.000 0.823 145 Y N 1.826 122.123 120.300 -0.004 0.000 2.333 145 Y HA 0.415 4.966 4.550 0.000 0.000 0.324 145 Y C -0.891 175.078 175.900 0.115 0.000 1.033 145 Y CA -0.784 57.332 58.100 0.027 0.000 1.224 145 Y CB 1.658 40.153 38.460 0.058 0.000 1.120 145 Y HN 0.674 nan 8.280 nan 0.000 0.457 146 N N 5.290 124.236 118.700 0.409 0.000 2.426 146 N HA 0.214 4.954 4.740 0.000 0.000 0.257 146 N C -1.667 174.021 175.510 0.297 0.000 1.002 146 N CA -0.151 53.062 53.050 0.272 0.000 0.942 146 N CB 0.531 39.117 38.487 0.164 0.000 1.112 146 N HN 0.548 nan 8.380 nan 0.000 0.499 147 F N 7.067 127.050 119.950 0.055 0.000 2.708 147 F HA 0.456 4.983 4.527 0.000 0.000 0.344 147 F C -1.931 173.872 175.800 0.005 0.000 1.447 147 F CA -2.211 55.795 58.000 0.010 0.000 1.140 147 F CB 1.119 40.063 39.000 -0.094 0.000 1.657 147 F HN 0.452 nan 8.300 nan 0.000 0.598 148 P HA -0.130 nan 4.420 nan 0.000 0.220 148 P C 1.520 178.871 177.300 0.084 0.000 1.148 148 P CA 1.450 64.631 63.100 0.134 0.000 0.803 148 P CB 0.220 31.974 31.700 0.089 0.000 0.782 149 A N 0.105 123.012 122.820 0.146 0.000 1.986 149 A HA -0.154 4.166 4.320 0.000 0.000 0.220 149 A C 2.331 179.829 177.584 -0.142 0.000 1.171 149 A CA 1.550 53.616 52.037 0.048 0.000 0.640 149 A CB -1.372 17.734 19.000 0.176 0.000 0.811 149 A HN 0.189 nan 8.150 nan 0.000 0.451 150 L N -1.322 119.677 121.223 -0.372 0.000 2.286 150 L HA -0.026 4.314 4.340 0.000 0.000 0.203 150 L C 2.861 179.595 176.870 -0.227 0.000 1.068 150 L CA 1.398 55.969 54.840 -0.449 0.000 0.811 150 L CB -0.738 40.798 42.059 -0.872 0.000 0.989 150 L HN 0.575 nan 8.230 nan 0.000 0.467 151 T N -2.938 111.546 114.554 -0.116 0.000 2.942 151 T HA 0.029 4.379 4.350 0.000 0.000 0.265 151 T C 1.582 176.312 174.700 0.051 0.000 1.062 151 T CA 0.810 62.937 62.100 0.046 0.000 1.139 151 T CB -0.081 68.859 68.868 0.120 0.000 0.883 151 T HN 0.452 nan 8.240 nan 0.000 0.468 152 G N 0.933 109.748 108.800 0.024 0.000 2.153 152 G HA2 -0.265 3.696 3.960 0.000 0.000 0.252 152 G HA3 -0.265 3.696 3.960 0.000 0.000 0.252 152 G C -0.148 174.783 174.900 0.051 0.000 0.994 152 G CA 0.404 45.520 45.100 0.027 0.000 0.698 152 G HN 0.965 nan 8.290 nan 0.000 0.521 153 Q N 0.016 119.863 119.800 0.079 0.000 2.334 153 Q HA 0.408 4.748 4.340 0.000 0.000 0.249 153 Q C -1.540 174.535 176.000 0.125 0.000 0.909 153 Q CA -0.729 55.133 55.803 0.098 0.000 0.823 153 Q CB 1.109 29.909 28.738 0.103 0.000 1.353 153 Q HN 0.213 nan 8.270 nan 0.000 0.433 154 D N 3.117 123.590 120.400 0.121 0.000 2.390 154 D HA 0.176 4.816 4.640 0.000 0.000 0.249 154 D C -0.430 175.976 176.300 0.177 0.000 1.144 154 D CA -0.041 54.043 54.000 0.140 0.000 0.880 154 D CB 0.778 41.667 40.800 0.148 0.000 1.182 154 D HN 0.517 nan 8.370 nan 0.000 0.451 155 L N 4.512 125.854 121.223 0.197 0.000 2.363 155 L HA 0.195 4.535 4.340 0.000 0.000 0.286 155 L C 0.846 177.843 176.870 0.212 0.000 1.106 155 L CA -0.625 54.331 54.840 0.193 0.000 0.859 155 L CB -0.218 41.944 42.059 0.170 0.000 1.223 155 L HN 0.517 nan 8.230 nan 0.000 0.446 156 T N 0.195 114.842 114.554 0.155 0.000 2.926 156 T HA 0.143 4.493 4.350 0.000 0.000 0.307 156 T C -1.659 173.043 174.700 0.003 0.000 1.059 156 T CA -1.476 60.679 62.100 0.092 0.000 1.122 156 T CB 1.108 70.009 68.868 0.055 0.000 0.972 156 T HN 0.273 nan 8.240 nan 0.000 0.545 157 P HA -0.107 nan 4.420 nan 0.000 0.216 157 P C 1.666 178.915 177.300 -0.084 0.000 1.150 157 P CA 1.594 64.625 63.100 -0.115 0.000 0.843 157 P CB -0.264 31.338 31.700 -0.164 0.000 0.787 158 A N -0.630 122.158 122.820 -0.055 0.000 1.877 158 A HA -0.180 4.140 4.320 0.000 0.000 0.216 158 A C 2.214 179.785 177.584 -0.021 0.000 1.186 158 A CA 1.658 53.675 52.037 -0.035 0.000 0.620 158 A CB -1.671 17.318 19.000 -0.017 0.000 0.822 158 A HN 0.223 nan 8.150 nan 0.000 0.443 159 L N -0.190 121.034 121.223 0.001 0.000 2.056 159 L HA -0.100 4.241 4.340 0.000 0.000 0.207 159 L C 2.273 179.135 176.870 -0.014 0.000 1.078 159 L CA 1.634 56.486 54.840 0.020 0.000 0.749 159 L CB -0.234 41.864 42.059 0.064 0.000 0.901 159 L HN 0.147 nan 8.230 nan 0.000 0.433 160 V N 0.120 120.006 119.914 -0.046 0.000 2.407 160 V HA -0.297 3.823 4.120 0.000 0.000 0.248 160 V C 2.675 178.657 176.094 -0.187 0.000 1.055 160 V CA 2.087 64.322 62.300 -0.109 0.000 1.049 160 V CB -0.807 30.955 31.823 -0.101 0.000 0.662 160 V HN 0.495 nan 8.190 nan 0.000 0.455 161 K N -0.058 120.242 120.400 -0.167 0.000 2.032 161 K HA -0.210 4.110 4.320 0.000 0.000 0.209 161 K C 2.234 178.802 176.600 -0.053 0.000 1.048 161 K CA 2.090 58.297 56.287 -0.134 0.000 0.927 161 K CB -0.384 32.069 32.500 -0.079 0.000 0.712 161 K HN 0.502 nan 8.250 nan 0.000 0.441 162 T N 2.206 116.743 114.554 -0.030 0.000 2.665 162 T HA -0.168 4.182 4.350 0.000 0.000 0.268 162 T C 1.874 176.573 174.700 -0.001 0.000 1.035 162 T CA 1.552 63.654 62.100 0.003 0.000 1.151 162 T CB -0.181 68.697 68.868 0.016 0.000 0.862 162 T HN 0.184 nan 8.240 nan 0.000 0.438 163 L N 0.495 121.704 121.223 -0.023 0.000 2.083 163 L HA -0.076 4.264 4.340 0.000 0.000 0.209 163 L C 2.992 179.831 176.870 -0.051 0.000 1.083 163 L CA 1.185 56.012 54.840 -0.022 0.000 0.752 163 L CB -0.597 41.432 42.059 -0.050 0.000 0.899 163 L HN 0.251 nan 8.230 nan 0.000 0.433 164 A N -0.353 122.388 122.820 -0.133 0.000 1.930 164 A HA -0.200 4.120 4.320 0.000 0.000 0.217 164 A C 1.873 179.275 177.584 -0.303 0.000 1.175 164 A CA 1.724 53.588 52.037 -0.288 0.000 0.627 164 A CB -0.418 18.207 19.000 -0.624 0.000 0.815 164 A HN 0.327 nan 8.150 nan 0.000 0.443 165 D N -0.583 119.796 120.400 -0.035 0.000 2.117 165 D HA -0.107 4.533 4.640 0.000 0.000 0.197 165 D C 2.224 178.561 176.300 0.060 0.000 0.987 165 D CA 1.662 55.742 54.000 0.132 0.000 0.829 165 D CB -0.275 40.600 40.800 0.126 0.000 0.961 165 D HN 0.418 nan 8.370 nan 0.000 0.460 166 S N -0.756 114.961 115.700 0.027 0.000 2.395 166 S HA -0.006 4.464 4.470 0.000 0.000 0.225 166 S C 0.587 175.202 174.600 0.026 0.000 1.027 166 S CA 0.467 58.685 58.200 0.031 0.000 0.965 166 S CB 0.218 63.439 63.200 0.035 0.000 0.812 166 S HN -0.051 nan 8.310 nan 0.000 0.482 167 R N 1.324 121.831 120.500 0.013 0.000 2.502 167 R HA 0.318 4.658 4.340 0.000 0.000 0.300 167 R C 0.736 177.038 176.300 0.004 0.000 0.984 167 R CA 0.133 56.242 56.100 0.014 0.000 0.882 167 R CB 1.135 31.445 30.300 0.018 0.000 1.180 167 R HN 0.374 nan 8.270 nan 0.000 0.444 168 S N 1.138 116.847 115.700 0.016 0.000 2.481 168 S HA -0.133 4.337 4.470 0.000 0.000 0.231 168 S C 1.076 175.685 174.600 0.015 0.000 0.996 168 S CA 0.863 59.075 58.200 0.020 0.000 0.942 168 S CB -0.048 63.172 63.200 0.034 0.000 0.768 168 S HN 0.649 nan 8.310 nan 0.000 0.520 169 N N 1.545 120.251 118.700 0.010 0.000 2.398 169 N HA 0.083 4.823 4.740 0.000 0.000 0.188 169 N C 0.071 175.577 175.510 -0.006 0.000 1.122 169 N CA -0.091 52.962 53.050 0.006 0.000 0.866 169 N CB -0.479 38.014 38.487 0.010 0.000 0.970 169 N HN 0.479 nan 8.380 nan 0.000 0.462 170 I N 1.871 122.439 120.570 -0.003 0.000 2.278 170 I HA 0.090 4.260 4.170 0.000 0.000 0.296 170 I C 0.375 176.503 176.117 0.017 0.000 1.121 170 I CA -0.491 60.807 61.300 -0.003 0.000 1.267 170 I CB 0.368 38.375 38.000 0.011 0.000 1.447 170 I HN 0.031 nan 8.210 nan 0.000 0.509 171 I N 2.107 122.584 120.570 -0.155 0.000 4.225 171 I HA 0.628 4.798 4.170 0.000 0.000 0.327 171 I C 0.521 176.066 176.117 -0.954 0.000 1.422 171 I CA -0.421 60.694 61.300 -0.308 0.000 1.150 171 I CB 0.286 38.215 38.000 -0.118 0.000 1.192 171 I HN 0.370 nan 8.210 nan 0.000 0.440 172 G N 0.463 108.508 108.800 -1.258 0.000 2.506 172 G HA2 0.691 4.651 3.960 0.000 0.000 0.292 172 G HA3 0.691 4.651 3.960 0.000 0.000 0.292 172 G C -2.135 172.344 174.900 -0.702 0.000 1.425 172 G CA -0.588 43.728 45.100 -1.306 0.000 0.788 172 G HN 0.184 nan 8.290 nan 0.000 0.490 173 I N -0.403 119.954 120.570 -0.356 0.000 2.752 173 I HA 0.574 4.744 4.170 0.000 0.000 0.295 173 I C -0.931 175.095 176.117 -0.153 0.000 1.219 173 I CA -0.965 60.273 61.300 -0.104 0.000 1.030 173 I CB 2.254 40.342 38.000 0.148 0.000 1.259 173 I HN 0.483 nan 8.210 nan 0.000 0.423 174 K N 5.361 125.634 120.400 -0.213 0.000 2.264 174 K HA 0.269 4.589 4.320 0.000 0.000 0.277 174 K C -1.234 175.281 176.600 -0.143 0.000 1.067 174 K CA -0.369 55.748 56.287 -0.283 0.000 0.900 174 K CB 0.686 32.826 32.500 -0.599 0.000 1.124 174 K HN 0.460 nan 8.250 nan 0.000 0.469 175 D N 3.510 123.843 120.400 -0.112 0.000 2.473 175 D HA 0.128 4.768 4.640 0.000 0.000 0.226 175 D C -1.068 175.119 176.300 -0.189 0.000 1.089 175 D CA -0.261 53.704 54.000 -0.057 0.000 0.883 175 D CB 1.002 41.829 40.800 0.044 0.000 1.029 175 D HN 0.361 nan 8.370 nan 0.000 0.517 176 T N 4.734 119.133 114.554 -0.258 0.000 3.005 176 T HA 0.466 4.816 4.350 0.000 0.000 0.323 176 T C 0.182 174.640 174.700 -0.403 0.000 1.131 176 T CA -0.440 61.292 62.100 -0.613 0.000 0.977 176 T CB -0.180 68.107 68.868 -0.968 0.000 1.055 176 T HN 0.404 nan 8.240 nan 0.000 0.562 177 I N 1.806 122.223 120.570 -0.254 0.000 2.787 177 I HA 0.258 4.428 4.170 0.000 0.000 0.294 177 I C -1.585 174.632 176.117 0.167 0.000 1.365 177 I CA -0.763 60.562 61.300 0.042 0.000 1.029 177 I CB 2.455 40.364 38.000 -0.151 0.000 1.313 177 I HN 0.228 nan 8.210 nan 0.000 0.431 178 D N 4.946 125.497 120.400 0.251 0.000 2.639 178 D HA 0.323 4.963 4.640 0.000 0.000 0.233 178 D C -1.144 175.213 176.300 0.095 0.000 1.161 178 D CA 0.441 54.551 54.000 0.184 0.000 1.003 178 D CB 0.373 41.273 40.800 0.167 0.000 1.034 178 D HN 0.369 nan 8.370 nan 0.000 0.514 179 S N 2.057 117.708 115.700 -0.083 0.000 2.653 179 S HA 0.174 4.644 4.470 0.000 0.000 0.268 179 S C 0.893 175.515 174.600 0.037 0.000 1.153 179 S CA -0.725 57.505 58.200 0.049 0.000 1.036 179 S CB 0.849 64.103 63.200 0.090 0.000 1.103 179 S HN -0.012 nan 8.310 nan 0.000 0.466 180 V N 4.891 124.897 119.914 0.152 0.000 2.343 180 V HA -0.109 4.011 4.120 0.000 0.000 0.247 180 V C 2.895 179.051 176.094 0.104 0.000 1.051 180 V CA 2.466 64.858 62.300 0.153 0.000 1.036 180 V CB -1.233 30.691 31.823 0.167 0.000 0.654 180 V HN 0.942 nan 8.190 nan 0.000 0.451 181 A N -0.958 121.921 122.820 0.098 0.000 1.908 181 A HA -0.307 4.014 4.320 0.000 0.000 0.218 181 A C 2.268 179.894 177.584 0.070 0.000 1.181 181 A CA 2.107 54.187 52.037 0.071 0.000 0.627 181 A CB -0.874 18.163 19.000 0.063 0.000 0.818 181 A HN 0.674 nan 8.150 nan 0.000 0.445 182 H N -0.862 118.221 119.070 0.022 0.000 2.357 182 H HA -0.074 4.482 4.556 0.000 0.000 0.301 182 H C 1.951 177.289 175.328 0.016 0.000 1.082 182 H CA 1.732 57.791 56.048 0.018 0.000 1.342 182 H CB -0.037 29.734 29.762 0.016 0.000 1.389 182 H HN 0.304 nan 8.280 nan 0.000 0.511 183 L N 1.172 122.477 121.223 0.136 0.000 2.017 183 L HA -0.132 4.209 4.340 0.000 0.000 0.208 183 L C 2.866 179.772 176.870 0.060 0.000 1.073 183 L CA 1.455 56.345 54.840 0.084 0.000 0.745 183 L CB -1.133 40.958 42.059 0.053 0.000 0.894 183 L HN 0.233 nan 8.230 nan 0.000 0.432 184 R N -0.664 119.877 120.500 0.068 0.000 2.083 184 R HA -0.116 4.224 4.340 0.000 0.000 0.237 184 R C 1.561 177.938 176.300 0.128 0.000 1.137 184 R CA 1.224 57.389 56.100 0.108 0.000 0.951 184 R CB -0.190 30.166 30.300 0.094 0.000 0.851 184 R HN 0.385 nan 8.270 nan 0.000 0.434 188 H N 1.215 120.263 119.070 -0.037 0.000 2.319 188 H HA -0.118 4.438 4.556 0.000 0.000 0.299 188 H C 1.867 177.159 175.328 -0.061 0.000 1.092 188 H CA 2.523 58.545 56.048 -0.043 0.000 1.302 188 H CB 0.069 29.807 29.762 -0.041 0.000 1.373 188 H HN 0.312 nan 8.280 nan 0.000 0.497 189 T N 0.413 114.999 114.554 0.053 0.000 2.770 189 T HA -0.063 4.287 4.350 0.000 0.000 0.263 189 T C 2.394 177.049 174.700 -0.075 0.000 1.039 189 T CA 1.330 63.418 62.100 -0.021 0.000 1.142 189 T CB -0.272 68.566 68.868 -0.050 0.000 0.868 189 T HN 0.073 nan 8.240 nan 0.000 0.435 190 V N 0.987 120.826 119.914 -0.126 0.000 2.426 190 V HA 0.042 4.162 4.120 0.000 0.000 0.242 190 V C 2.275 178.286 176.094 -0.138 0.000 1.036 190 V CA 1.105 63.263 62.300 -0.238 0.000 1.044 190 V CB -0.406 31.067 31.823 -0.583 0.000 0.688 190 V HN 0.334 nan 8.190 nan 0.000 0.462 191 K N 0.811 121.171 120.400 -0.067 0.000 2.283 191 K HA -0.028 4.292 4.320 0.000 0.000 0.202 191 K C 2.188 178.755 176.600 -0.055 0.000 1.048 191 K CA 1.120 57.406 56.287 -0.001 0.000 0.948 191 K CB -0.512 31.999 32.500 0.018 0.000 0.742 191 K HN 0.536 nan 8.250 nan 0.000 0.458 192 G N 1.398 110.153 108.800 -0.076 0.000 2.446 192 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 192 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 192 G C 1.548 176.378 174.900 -0.116 0.000 1.168 192 G CA 1.093 46.143 45.100 -0.083 0.000 0.771 192 G HN 0.373 nan 8.290 nan 0.000 0.551 193 A N -1.297 121.431 122.820 -0.154 0.000 2.030 193 A HA 0.212 4.533 4.320 0.000 0.000 0.215 193 A C 1.023 178.308 177.584 -0.497 0.000 1.164 193 A CA 0.445 52.295 52.037 -0.312 0.000 0.697 193 A CB 0.030 18.831 19.000 -0.332 0.000 0.827 193 A HN 0.411 nan 8.150 nan 0.000 0.457 194 H N -1.292 117.732 119.070 -0.076 0.000 2.448 194 H HA 0.213 4.769 4.556 0.000 0.000 0.237 194 H C -2.240 173.078 175.328 -0.017 0.000 1.391 194 H CA -1.536 54.496 56.048 -0.027 0.000 1.477 194 H CB 0.827 30.597 29.762 0.014 0.000 1.520 194 H HN 0.167 nan 8.280 nan 0.000 0.502 195 P HA -0.205 nan 4.420 nan 0.000 0.218 195 P C 1.145 178.370 177.300 -0.124 0.000 1.152 195 P CA 1.543 64.539 63.100 -0.173 0.000 0.857 195 P CB 0.294 31.761 31.700 -0.389 0.000 0.787 196 H N -3.484 115.656 119.070 0.116 0.000 2.539 196 H HA 0.165 4.721 4.556 0.000 0.000 0.269 196 H C 0.466 175.860 175.328 0.110 0.000 0.980 196 H CA -0.609 55.490 56.048 0.085 0.000 1.152 196 H CB -0.854 28.936 29.762 0.047 0.000 1.407 196 H HN 0.178 nan 8.280 nan 0.000 0.564 197 F N 2.492 122.504 119.950 0.103 0.000 2.578 197 F HA 0.024 4.552 4.527 0.000 0.000 0.376 197 F C 0.431 176.249 175.800 0.030 0.000 1.085 197 F CA 0.149 58.176 58.000 0.046 0.000 1.260 197 F CB 0.685 39.703 39.000 0.030 0.000 1.095 197 F HN -0.198 nan 8.300 nan 0.000 0.573 198 T N 6.303 120.644 114.554 -0.355 0.000 2.771 198 T HA 0.416 4.766 4.350 0.000 0.000 0.291 198 T C -0.570 174.047 174.700 -0.138 0.000 0.954 198 T CA -0.521 61.474 62.100 -0.174 0.000 1.045 198 T CB 1.008 69.772 68.868 -0.173 0.000 0.917 198 T HN 0.328 nan 8.240 nan 0.000 0.484 199 V N 5.582 125.509 119.914 0.021 0.000 2.334 199 V HA 0.392 4.512 4.120 0.000 0.000 0.281 199 V C -0.724 175.357 176.094 -0.021 0.000 1.016 199 V CA -0.820 61.507 62.300 0.045 0.000 0.832 199 V CB 1.055 32.943 31.823 0.108 0.000 0.999 199 V HN 0.572 nan 8.190 nan 0.000 0.439 200 L N 5.590 126.773 121.223 -0.066 0.000 2.341 200 L HA 0.582 4.922 4.340 0.000 0.000 0.278 200 L C 0.309 177.121 176.870 -0.096 0.000 1.005 200 L CA -0.298 54.487 54.840 -0.092 0.000 0.818 200 L CB 1.367 43.337 42.059 -0.149 0.000 1.259 200 L HN 0.904 nan 8.230 nan 0.000 0.418 201 C N 0.099 119.357 119.300 -0.069 0.000 2.534 201 C HA 0.713 5.173 4.460 0.000 0.000 0.385 201 C C 1.452 176.357 174.990 -0.141 0.000 1.264 201 C CA -0.168 58.805 59.018 -0.076 0.000 2.342 201 C CB 0.527 28.277 27.740 0.017 0.000 2.564 201 C HN 0.975 nan 8.230 nan 0.000 0.603 202 G N -0.147 108.493 108.800 -0.266 0.000 2.986 202 G HA2 0.274 4.234 3.960 0.000 0.000 0.213 202 G HA3 0.274 4.234 3.960 0.000 0.000 0.213 202 G C -0.092 174.587 174.900 -0.368 0.000 1.156 202 G CA 0.332 45.182 45.100 -0.417 0.000 0.763 202 G HN 0.726 nan 8.290 nan 0.000 0.547 203 Y N 0.915 121.230 120.300 0.025 0.000 2.393 203 Y HA 0.315 4.865 4.550 0.000 0.000 0.341 203 Y C 0.788 176.782 175.900 0.157 0.000 0.988 203 Y CA -2.240 55.931 58.100 0.120 0.000 1.078 203 Y CB 1.644 40.237 38.460 0.221 0.000 1.203 203 Y HN -0.038 nan 8.280 nan 0.000 0.453 204 D N 0.898 121.508 120.400 0.349 0.000 2.133 204 D HA -0.198 4.442 4.640 0.000 0.000 0.195 204 D C 1.023 177.451 176.300 0.214 0.000 0.997 204 D CA 2.036 56.175 54.000 0.232 0.000 0.840 204 D CB -0.038 40.900 40.800 0.231 0.000 0.947 204 D HN 0.720 nan 8.370 nan 0.000 0.452 205 D N -0.848 119.675 120.400 0.205 0.000 2.349 205 D HA -0.101 4.539 4.640 0.000 0.000 0.224 205 D C 1.206 177.503 176.300 -0.005 0.000 1.029 205 D CA 0.518 54.571 54.000 0.087 0.000 0.879 205 D CB -0.539 40.244 40.800 -0.028 0.000 0.906 205 D HN 0.367 nan 8.370 nan 0.000 0.528 206 H N -0.428 118.774 119.070 0.220 0.000 2.755 206 H HA 0.164 4.720 4.556 0.000 0.000 0.273 206 H C 1.717 177.098 175.328 0.090 0.000 1.055 206 H CA -0.275 55.871 56.048 0.163 0.000 1.191 206 H CB 0.891 30.747 29.762 0.156 0.000 1.536 206 H HN 0.075 nan 8.280 nan 0.000 0.529 207 L N 0.674 122.007 121.223 0.183 0.000 1.990 207 L HA -0.193 4.148 4.340 0.000 0.000 0.213 207 L C 2.182 179.044 176.870 -0.013 0.000 1.072 207 L CA 1.641 56.530 54.840 0.081 0.000 0.755 207 L CB -1.014 41.102 42.059 0.094 0.000 0.889 207 L HN 0.060 nan 8.230 nan 0.000 0.432 208 F N 0.767 120.599 119.950 -0.197 0.000 2.069 208 F HA -0.286 4.241 4.527 0.000 0.000 0.298 208 F C 2.327 177.882 175.800 -0.408 0.000 1.113 208 F CA 2.179 59.934 58.000 -0.410 0.000 1.214 208 F CB -0.610 37.921 39.000 -0.781 0.000 0.978 208 F HN 0.269 nan 8.300 nan 0.000 0.474 209 N N -0.221 118.330 118.700 -0.249 0.000 2.149 209 N HA -0.158 4.582 4.740 0.000 0.000 0.188 209 N C 1.831 177.200 175.510 -0.234 0.000 1.019 209 N CA 1.950 54.860 53.050 -0.234 0.000 0.857 209 N CB -1.005 37.486 38.487 0.007 0.000 0.997 209 N HN 0.319 nan 8.380 nan 0.000 0.426 210 T N 1.610 116.075 114.554 -0.148 0.000 2.684 210 T HA -0.052 4.298 4.350 0.000 0.000 0.267 210 T C 2.081 176.637 174.700 -0.242 0.000 1.036 210 T CA 0.837 62.864 62.100 -0.122 0.000 1.148 210 T CB -0.328 68.507 68.868 -0.055 0.000 0.863 210 T HN 0.144 nan 8.240 nan 0.000 0.436 211 L N 0.128 121.096 121.223 -0.425 0.000 2.017 211 L HA -0.091 4.249 4.340 0.000 0.000 0.208 211 L C 2.401 178.840 176.870 -0.719 0.000 1.073 211 L CA 0.935 55.382 54.840 -0.654 0.000 0.745 211 L CB -0.607 40.767 42.059 -1.143 0.000 0.894 211 L HN 0.198 nan 8.230 nan 0.000 0.432 212 L N -0.897 119.800 121.223 -0.877 0.000 2.131 212 L HA -0.193 4.147 4.340 0.000 0.000 0.210 212 L C 2.156 178.888 176.870 -0.231 0.000 1.092 212 L CA 1.233 55.716 54.840 -0.595 0.000 0.759 212 L CB -0.652 41.023 42.059 -0.640 0.000 0.903 212 L HN 0.174 nan 8.230 nan 0.000 0.435 213 L N -0.408 120.697 121.223 -0.197 0.000 2.465 213 L HA 0.102 4.442 4.340 0.000 0.000 0.224 213 L C 1.700 178.526 176.870 -0.072 0.000 1.145 213 L CA 1.435 56.224 54.840 -0.085 0.000 0.834 213 L CB -1.430 40.600 42.059 -0.048 0.000 0.944 213 L HN 0.514 nan 8.230 nan 0.000 0.451 214 G N -1.737 107.021 108.800 -0.069 0.000 2.144 214 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 214 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 214 G C 0.747 175.637 174.900 -0.017 0.000 0.988 214 G CA 0.078 45.165 45.100 -0.022 0.000 0.659 214 G HN 0.656 nan 8.290 nan 0.000 0.522 215 G N -0.895 107.882 108.800 -0.039 0.000 2.535 215 G HA2 0.510 4.470 3.960 0.000 0.000 0.282 215 G HA3 0.510 4.470 3.960 0.000 0.000 0.282 215 G C 0.373 175.264 174.900 -0.015 0.000 1.350 215 G CA 0.499 45.590 45.100 -0.016 0.000 1.039 215 G HN 0.126 nan 8.290 nan 0.000 0.509 216 D N -0.929 119.464 120.400 -0.012 0.000 2.479 216 D HA 0.300 4.940 4.640 0.000 0.000 0.216 216 D C 1.137 177.430 176.300 -0.013 0.000 1.110 216 D CA 0.926 54.927 54.000 0.001 0.000 0.841 216 D CB 1.709 42.511 40.800 0.004 0.000 1.040 216 D HN 0.704 nan 8.370 nan 0.000 0.505 217 G N 0.854 109.632 108.800 -0.036 0.000 2.347 217 G HA2 0.423 4.383 3.960 0.000 0.000 0.224 217 G HA3 0.423 4.383 3.960 0.000 0.000 0.224 217 G C -1.759 173.116 174.900 -0.040 0.000 1.318 217 G CA -0.122 44.957 45.100 -0.035 0.000 1.016 217 G HN 0.346 nan 8.290 nan 0.000 0.469 218 A N -0.878 121.917 122.820 -0.041 0.000 2.574 218 A HA 0.780 5.100 4.320 0.000 0.000 0.297 218 A C -1.143 176.401 177.584 -0.067 0.000 1.062 218 A CA -0.444 51.566 52.037 -0.045 0.000 0.686 218 A CB 1.266 20.265 19.000 -0.002 0.000 1.285 218 A HN 1.161 nan 8.150 nan 0.000 0.403 219 I N 2.890 123.400 120.570 -0.099 0.000 2.460 219 I HA 0.373 4.543 4.170 0.000 0.000 0.277 219 I C 0.189 176.261 176.117 -0.073 0.000 1.057 219 I CA -0.068 61.177 61.300 -0.092 0.000 1.179 219 I CB 1.142 39.052 38.000 -0.150 0.000 1.329 219 I HN 0.681 nan 8.210 nan 0.000 0.478 220 S N 3.214 118.895 115.700 -0.032 0.000 2.599 220 S HA 0.681 5.151 4.470 0.000 0.000 0.287 220 S C 0.773 175.380 174.600 0.012 0.000 1.105 220 S CA -0.348 57.858 58.200 0.008 0.000 0.899 220 S CB 2.080 65.324 63.200 0.074 0.000 1.100 220 S HN 0.486 nan 8.310 nan 0.000 0.482 221 A N 1.727 124.581 122.820 0.056 0.000 1.978 221 A HA -0.049 4.271 4.320 0.000 0.000 0.220 221 A C 2.257 179.829 177.584 -0.020 0.000 1.170 221 A CA 2.136 54.220 52.037 0.079 0.000 0.636 221 A CB -1.470 17.582 19.000 0.086 0.000 0.810 221 A HN 1.555 nan 8.150 nan 0.000 0.448 222 S N -0.461 115.166 115.700 -0.120 0.000 2.515 222 S HA 0.089 4.559 4.470 0.000 0.000 0.231 222 S C 1.890 176.111 174.600 -0.632 0.000 0.987 222 S CA 1.069 58.807 58.200 -0.771 0.000 0.936 222 S CB -0.892 62.087 63.200 -0.367 0.000 0.766 222 S HN 0.690 nan 8.310 nan 0.000 0.528 223 G N 2.125 110.756 108.800 -0.281 0.000 2.485 223 G HA2 -0.243 3.717 3.960 0.000 0.000 0.221 223 G HA3 -0.243 3.717 3.960 0.000 0.000 0.221 223 G C 1.561 176.350 174.900 -0.185 0.000 1.115 223 G CA 0.913 45.901 45.100 -0.186 0.000 0.751 223 G HN 0.592 nan 8.290 nan 0.000 0.567 224 N N 0.112 118.685 118.700 -0.211 0.000 2.173 224 N HA -0.007 4.733 4.740 0.000 0.000 0.184 224 N C 1.906 177.421 175.510 0.009 0.000 1.025 224 N CA 1.482 54.501 53.050 -0.052 0.000 0.852 224 N CB -0.166 38.376 38.487 0.091 0.000 0.998 224 N HN 0.578 nan 8.380 nan 0.000 0.427 225 F N -1.354 118.642 119.950 0.077 0.000 2.717 225 F HA 0.613 5.140 4.527 0.000 0.000 0.297 225 F C 0.814 176.649 175.800 0.059 0.000 1.113 225 F CA -0.508 57.534 58.000 0.070 0.000 1.319 225 F CB 0.243 39.294 39.000 0.084 0.000 1.097 225 F HN -0.165 nan 8.300 nan 0.000 0.595 226 A N 1.514 124.163 122.820 -0.285 0.000 3.176 226 A HA 0.452 4.772 4.320 0.000 0.000 0.265 226 A C -1.882 175.617 177.584 -0.142 0.000 0.936 226 A CA -0.862 51.110 52.037 -0.108 0.000 1.033 226 A CB -0.481 18.488 19.000 -0.051 0.000 1.158 226 A HN 0.052 nan 8.150 nan 0.000 0.485 227 P HA -0.239 nan 4.420 nan 0.000 0.220 227 P C 1.507 178.757 177.300 -0.084 0.000 1.148 227 P CA 1.271 64.312 63.100 -0.098 0.000 0.803 227 P CB 0.141 31.804 31.700 -0.063 0.000 0.782 228 Q N 0.471 120.232 119.800 -0.064 0.000 2.170 228 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 228 Q C 1.934 177.839 176.000 -0.158 0.000 0.976 228 Q CA 1.580 57.334 55.803 -0.082 0.000 0.858 228 Q CB -1.879 26.840 28.738 -0.031 0.000 0.907 228 Q HN 0.124 nan 8.270 nan 0.000 0.433 229 V N 1.854 121.705 119.914 -0.105 0.000 2.261 229 V HA -0.244 3.876 4.120 0.000 0.000 0.246 229 V C 2.547 178.535 176.094 -0.177 0.000 1.047 229 V CA 2.113 64.347 62.300 -0.109 0.000 1.015 229 V CB -0.898 30.946 31.823 0.035 0.000 0.642 229 V HN 0.359 nan 8.190 nan 0.000 0.446 230 S N -0.223 115.416 115.700 -0.101 0.000 2.368 230 S HA -0.138 4.332 4.470 0.000 0.000 0.224 230 S C 2.046 176.589 174.600 -0.095 0.000 1.029 230 S CA 1.393 59.553 58.200 -0.066 0.000 0.988 230 S CB -0.208 62.965 63.200 -0.043 0.000 0.838 230 S HN 0.354 nan 8.310 nan 0.000 0.462 231 V N 3.244 123.089 119.914 -0.115 0.000 2.255 231 V HA -0.219 3.902 4.120 0.000 0.000 0.247 231 V C 2.123 178.126 176.094 -0.153 0.000 1.051 231 V CA 1.758 63.996 62.300 -0.103 0.000 1.018 231 V CB -0.764 31.007 31.823 -0.086 0.000 0.641 231 V HN 0.449 nan 8.190 nan 0.000 0.445 232 N N -0.206 118.302 118.700 -0.320 0.000 2.244 232 N HA -0.085 4.655 4.740 0.000 0.000 0.183 232 N C 1.748 176.991 175.510 -0.445 0.000 1.016 232 N CA 1.118 53.874 53.050 -0.489 0.000 0.866 232 N CB -0.353 37.590 38.487 -0.907 0.000 0.980 232 N HN 0.475 nan 8.380 nan 0.000 0.430 233 L N 0.417 121.414 121.223 -0.376 0.000 2.017 233 L HA -0.123 4.218 4.340 0.000 0.000 0.208 233 L C 2.139 179.106 176.870 0.162 0.000 1.073 233 L CA 1.031 55.911 54.840 0.066 0.000 0.745 233 L CB -0.230 41.917 42.059 0.147 0.000 0.894 233 L HN 0.061 nan 8.230 nan 0.000 0.432 234 L N 0.200 121.474 121.223 0.086 0.000 2.083 234 L HA -0.248 4.092 4.340 0.000 0.000 0.209 234 L C 2.528 179.499 176.870 0.169 0.000 1.083 234 L CA 1.899 56.828 54.840 0.148 0.000 0.752 234 L CB -0.625 41.480 42.059 0.078 0.000 0.899 234 L HN 0.233 nan 8.230 nan 0.000 0.433 235 K N -0.755 119.696 120.400 0.085 0.000 2.026 235 K HA -0.162 4.158 4.320 0.000 0.000 0.208 235 K C 2.003 178.671 176.600 0.113 0.000 1.048 235 K CA 1.332 57.663 56.287 0.072 0.000 0.929 235 K CB -0.237 32.279 32.500 0.027 0.000 0.713 235 K HN 0.452 nan 8.250 nan 0.000 0.439 236 A N 1.472 124.395 122.820 0.171 0.000 1.902 236 A HA -0.200 4.120 4.320 0.000 0.000 0.217 236 A C 2.021 179.739 177.584 0.223 0.000 1.181 236 A CA 1.292 53.456 52.037 0.211 0.000 0.623 236 A CB -1.164 18.023 19.000 0.313 0.000 0.818 236 A HN 0.762 nan 8.150 nan 0.000 0.443 237 W N 0.981 122.344 121.300 0.105 0.000 2.335 237 W HA -0.210 4.450 4.660 0.000 0.000 0.311 237 W C 2.159 178.701 176.519 0.038 0.000 1.213 237 W CA 1.895 59.286 57.345 0.077 0.000 1.274 237 W CB -0.258 29.239 29.460 0.062 0.000 1.148 237 W HN 0.320 nan 8.180 nan 0.000 0.498 238 R N 0.036 120.529 120.500 -0.012 0.000 2.092 238 R HA -0.136 4.205 4.340 0.000 0.000 0.231 238 R C 1.605 177.810 176.300 -0.158 0.000 1.119 238 R CA 1.582 57.592 56.100 -0.149 0.000 0.970 238 R CB -0.619 29.678 30.300 -0.005 0.000 0.864 238 R HN 0.034 nan 8.270 nan 0.000 0.440 239 D N -0.299 120.058 120.400 -0.073 0.000 2.351 239 D HA -0.053 4.587 4.640 0.000 0.000 0.216 239 D C 1.147 177.387 176.300 -0.100 0.000 0.968 239 D CA 1.358 55.323 54.000 -0.059 0.000 0.899 239 D CB -0.117 40.685 40.800 0.002 0.000 0.907 239 D HN 0.481 nan 8.370 nan 0.000 0.514 240 G N 1.349 110.038 108.800 -0.185 0.000 2.147 240 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 240 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 240 G C -0.034 174.826 174.900 -0.067 0.000 1.005 240 G CA 0.195 45.172 45.100 -0.204 0.000 0.713 240 G HN 0.322 nan 8.290 nan 0.000 0.515 241 D N 0.538 120.945 120.400 0.013 0.000 2.518 241 D HA 0.474 5.114 4.640 0.000 0.000 0.230 241 D C 1.634 178.033 176.300 0.166 0.000 1.138 241 D CA -0.199 53.848 54.000 0.077 0.000 0.964 241 D CB 0.661 41.512 40.800 0.085 0.000 1.011 241 D HN 0.051 nan 8.370 nan 0.000 0.517 242 V N 2.801 122.823 119.914 0.181 0.000 2.515 242 V HA -0.160 3.960 4.120 0.000 0.000 0.250 242 V C 2.488 178.749 176.094 0.277 0.000 1.058 242 V CA 1.720 64.216 62.300 0.327 0.000 1.064 242 V CB -0.603 31.416 31.823 0.327 0.000 0.675 242 V HN 0.550 nan 8.190 nan 0.000 0.461 243 A N 0.216 123.132 122.820 0.160 0.000 1.877 243 A HA -0.258 4.062 4.320 0.000 0.000 0.216 243 A C 2.342 179.956 177.584 0.049 0.000 1.186 243 A CA 2.210 54.300 52.037 0.088 0.000 0.620 243 A CB -0.457 18.573 19.000 0.049 0.000 0.822 243 A HN 0.506 nan 8.150 nan 0.000 0.443 244 K N -0.389 120.054 120.400 0.071 0.000 2.057 244 K HA -0.056 4.264 4.320 0.000 0.000 0.207 244 K C 2.154 178.822 176.600 0.112 0.000 1.049 244 K CA 1.168 57.472 56.287 0.029 0.000 0.931 244 K CB -0.332 32.235 32.500 0.112 0.000 0.714 244 K HN 0.368 nan 8.250 nan 0.000 0.440 245 A N 1.036 124.029 122.820 0.288 0.000 1.883 245 A HA -0.157 4.163 4.320 0.000 0.000 0.217 245 A C 2.331 180.028 177.584 0.188 0.000 1.186 245 A CA 2.052 54.339 52.037 0.417 0.000 0.624 245 A CB -0.958 18.397 19.000 0.592 0.000 0.822 245 A HN 0.472 nan 8.150 nan 0.000 0.444 246 A N -0.715 122.103 122.820 -0.002 0.000 2.015 246 A HA 0.174 4.494 4.320 0.000 0.000 0.219 246 A C 2.320 179.777 177.584 -0.211 0.000 1.163 246 A CA 1.758 53.569 52.037 -0.377 0.000 0.646 246 A CB -1.185 17.649 19.000 -0.277 0.000 0.806 246 A HN 0.719 nan 8.150 nan 0.000 0.448 247 G N -1.410 107.288 108.800 -0.170 0.000 2.402 247 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 247 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 247 G C 1.438 176.197 174.900 -0.235 0.000 1.162 247 G CA 1.096 46.049 45.100 -0.244 0.000 0.777 247 G HN 0.614 nan 8.290 nan 0.000 0.539 248 Y N -0.422 119.868 120.300 -0.016 0.000 2.242 248 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 248 Y C 2.696 178.590 175.900 -0.011 0.000 1.137 248 Y CA 1.221 59.322 58.100 0.002 0.000 1.181 248 Y CB -0.324 38.162 38.460 0.044 0.000 0.989 248 Y HN 0.356 nan 8.280 nan 0.000 0.527 249 H N 0.577 119.626 119.070 -0.035 0.000 2.422 249 H HA -0.202 4.354 4.556 0.000 0.000 0.298 249 H C 2.155 177.406 175.328 -0.128 0.000 1.098 249 H CA 2.036 57.998 56.048 -0.144 0.000 1.315 249 H CB -0.175 29.267 29.762 -0.533 0.000 1.382 249 H HN 0.388 nan 8.280 nan 0.000 0.523 250 Q N -0.677 118.964 119.800 -0.265 0.000 2.124 250 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 250 Q C 1.909 177.794 176.000 -0.192 0.000 0.977 250 Q CA 2.090 57.726 55.803 -0.279 0.000 0.850 250 Q CB 0.062 28.689 28.738 -0.185 0.000 0.901 250 Q HN 0.534 nan 8.270 nan 0.000 0.429 251 T N 0.900 115.395 114.554 -0.099 0.000 2.701 251 T HA -0.121 4.229 4.350 0.000 0.000 0.263 251 T C 1.565 176.240 174.700 -0.042 0.000 1.040 251 T CA 0.885 62.962 62.100 -0.039 0.000 1.147 251 T CB -0.170 68.722 68.868 0.040 0.000 0.865 251 T HN 0.144 nan 8.240 nan 0.000 0.426 252 L N 0.946 122.152 121.223 -0.027 0.000 2.127 252 L HA 0.035 4.376 4.340 0.000 0.000 0.211 252 L C 2.295 179.121 176.870 -0.073 0.000 1.089 252 L CA 1.245 56.084 54.840 -0.001 0.000 0.757 252 L CB -1.309 40.798 42.059 0.080 0.000 0.899 252 L HN 0.296 nan 8.230 nan 0.000 0.434 253 L N -1.220 119.866 121.223 -0.228 0.000 2.127 253 L HA -0.239 4.101 4.340 0.000 0.000 0.211 253 L C 2.427 179.208 176.870 -0.148 0.000 1.089 253 L CA 1.036 55.730 54.840 -0.243 0.000 0.757 253 L CB -0.219 41.608 42.059 -0.387 0.000 0.899 253 L HN 0.392 nan 8.230 nan 0.000 0.434 254 Q N -0.969 118.756 119.800 -0.124 0.000 2.373 254 Q HA 0.081 4.422 4.340 0.000 0.000 0.210 254 Q C 2.286 178.218 176.000 -0.112 0.000 0.913 254 Q CA 0.510 56.249 55.803 -0.108 0.000 0.911 254 Q CB 0.352 29.034 28.738 -0.093 0.000 1.040 254 Q HN 0.514 nan 8.270 nan 0.000 0.521 255 I N 1.868 122.387 120.570 -0.084 0.000 2.145 255 I HA -0.279 3.891 4.170 0.000 0.000 0.244 255 I C -0.675 175.247 176.117 -0.326 0.000 1.075 255 I CA 1.517 62.755 61.300 -0.103 0.000 1.332 255 I CB -1.563 36.467 38.000 0.051 0.000 1.033 255 I HN 0.117 nan 8.210 nan 0.000 0.410 256 P HA -0.082 nan 4.420 nan 0.000 0.231 256 P C 0.722 177.782 177.300 -0.401 0.000 1.158 256 P CA 0.494 63.343 63.100 -0.419 0.000 0.763 256 P CB -0.077 31.596 31.700 -0.045 0.000 0.805 260 Q N 0.914 120.662 119.800 -0.088 0.000 2.472 260 Q HA 0.136 4.477 4.340 0.000 0.000 0.208 260 Q C 1.634 177.641 176.000 0.012 0.000 0.958 260 Q CA 0.638 56.425 55.803 -0.027 0.000 0.932 260 Q CB 0.212 28.924 28.738 -0.044 0.000 1.007 260 Q HN 0.492 nan 8.270 nan 0.000 0.508 261 L N -0.037 121.196 121.223 0.016 0.000 2.201 261 L HA -0.073 4.267 4.340 0.000 0.000 0.212 261 L C 0.567 177.478 176.870 0.067 0.000 1.105 261 L CA 0.680 55.538 54.840 0.030 0.000 0.775 261 L CB 0.143 42.211 42.059 0.015 0.000 0.913 261 L HN 0.210 nan 8.230 nan 0.000 0.440 262 D N -2.173 118.303 120.400 0.128 0.000 2.622 262 D HA 0.290 4.930 4.640 0.000 0.000 0.255 262 D C -1.280 175.141 176.300 0.202 0.000 1.246 262 D CA -0.257 53.821 54.000 0.131 0.000 0.795 262 D CB 2.155 43.022 40.800 0.112 0.000 1.369 262 D HN -0.325 nan 8.370 nan 0.000 0.425 263 T N 2.274 116.911 114.554 0.139 0.000 2.890 263 T HA 0.590 4.940 4.350 0.000 0.000 0.295 263 T C -2.286 172.438 174.700 0.041 0.000 0.993 263 T CA -0.912 61.270 62.100 0.137 0.000 0.979 263 T CB 1.544 70.480 68.868 0.113 0.000 0.967 263 T HN 0.167 nan 8.240 nan 0.000 0.441 264 P HA 0.285 nan 4.420 nan 0.000 0.271 264 P C 0.088 177.404 177.300 0.027 0.000 1.233 264 P CA -0.621 62.437 63.100 -0.071 0.000 0.789 264 P CB 0.326 31.924 31.700 -0.170 0.000 0.951 265 F N -1.712 118.275 119.950 0.062 0.000 2.668 265 F HA 0.227 4.754 4.527 0.000 0.000 0.301 265 F C 1.275 177.131 175.800 0.093 0.000 1.106 265 F CA -0.629 57.428 58.000 0.094 0.000 1.289 265 F CB -1.363 37.737 39.000 0.167 0.000 1.006 265 F HN 0.011 nan 8.300 nan 0.000 0.535 266 V N -0.085 119.749 119.914 -0.132 0.000 2.392 266 V HA -0.349 3.771 4.120 0.000 0.000 0.249 266 V C 2.471 178.611 176.094 0.077 0.000 1.059 266 V CA 2.277 64.562 62.300 -0.025 0.000 1.051 266 V CB -1.126 30.659 31.823 -0.064 0.000 0.658 266 V HN 0.564 nan 8.190 nan 0.000 0.455 267 N N 1.913 120.653 118.700 0.066 0.000 2.069 267 N HA -0.179 4.562 4.740 0.000 0.000 0.191 267 N C 1.639 177.212 175.510 0.104 0.000 1.031 267 N CA 2.475 55.568 53.050 0.072 0.000 0.852 267 N CB -1.433 37.078 38.487 0.040 0.000 1.018 267 N HN 0.441 nan 8.380 nan 0.000 0.423 268 V N 1.404 121.414 119.914 0.160 0.000 2.287 268 V HA -0.196 3.924 4.120 0.000 0.000 0.248 268 V C 2.534 178.710 176.094 0.136 0.000 1.053 268 V CA 1.569 63.961 62.300 0.154 0.000 1.027 268 V CB -0.606 31.365 31.823 0.246 0.000 0.646 268 V HN 0.259 nan 8.190 nan 0.000 0.447 269 I N -0.409 120.316 120.570 0.260 0.000 2.208 269 I HA -0.271 3.900 4.170 0.000 0.000 0.245 269 I C 2.515 178.751 176.117 0.198 0.000 1.097 269 I CA 1.722 63.203 61.300 0.301 0.000 1.363 269 I CB -0.435 37.794 38.000 0.383 0.000 1.051 269 I HN 0.273 nan 8.210 nan 0.000 0.413 270 K N 0.293 120.780 120.400 0.145 0.000 2.103 270 K HA -0.115 4.205 4.320 0.000 0.000 0.204 270 K C 1.997 178.643 176.600 0.076 0.000 1.052 270 K CA 0.896 57.252 56.287 0.115 0.000 0.945 270 K CB -0.062 32.500 32.500 0.104 0.000 0.722 270 K HN 0.263 nan 8.250 nan 0.000 0.443 271 E N 0.798 121.026 120.200 0.046 0.000 2.150 271 E HA -0.122 4.228 4.350 0.000 0.000 0.193 271 E C 2.047 178.626 176.600 -0.035 0.000 0.985 271 E CA 0.936 57.342 56.400 0.011 0.000 0.814 271 E CB -0.096 29.606 29.700 0.003 0.000 0.752 271 E HN 0.293 nan 8.360 nan 0.000 0.466 272 A N 1.391 124.145 122.820 -0.109 0.000 1.902 272 A HA -0.137 4.183 4.320 0.000 0.000 0.217 272 A C 2.316 179.882 177.584 -0.030 0.000 1.181 272 A CA 0.941 52.822 52.037 -0.260 0.000 0.623 272 A CB -0.628 17.848 19.000 -0.874 0.000 0.818 272 A HN 0.145 nan 8.150 nan 0.000 0.443 273 I N -0.482 120.152 120.570 0.107 0.000 2.163 273 I HA -0.253 3.917 4.170 0.000 0.000 0.243 273 I C 2.399 178.576 176.117 0.100 0.000 1.085 273 I CA 1.334 62.737 61.300 0.172 0.000 1.347 273 I CB -0.368 37.731 38.000 0.165 0.000 1.044 273 I HN 0.170 nan 8.210 nan 0.000 0.408 274 V N 0.974 120.927 119.914 0.065 0.000 2.255 274 V HA -0.307 3.813 4.120 0.000 0.000 0.247 274 V C 2.363 178.478 176.094 0.035 0.000 1.051 274 V CA 1.932 64.260 62.300 0.047 0.000 1.018 274 V CB -0.548 31.297 31.823 0.037 0.000 0.641 274 V HN 0.373 nan 8.190 nan 0.000 0.445 275 L N -0.802 120.430 121.223 0.015 0.000 2.191 275 L HA -0.187 4.153 4.340 0.000 0.000 0.212 275 L C 2.144 179.029 176.870 0.025 0.000 1.103 275 L CA 1.119 55.962 54.840 0.005 0.000 0.769 275 L CB -0.493 41.549 42.059 -0.028 0.000 0.908 275 L HN 0.413 nan 8.230 nan 0.000 0.438 276 C N -0.129 119.203 119.300 0.053 0.000 2.626 276 C HA 0.377 4.837 4.460 0.000 0.000 0.266 276 C C 1.673 176.709 174.990 0.077 0.000 1.317 276 C CA 0.369 59.438 59.018 0.084 0.000 1.716 276 C CB -0.970 26.863 27.740 0.154 0.000 1.819 276 C HN 0.807 nan 8.230 nan 0.000 0.578 277 G N 0.734 109.572 108.800 0.063 0.000 2.273 277 G HA2 -0.121 3.840 3.960 0.000 0.000 0.162 277 G HA3 -0.121 3.840 3.960 0.000 0.000 0.162 277 G C -0.022 174.910 174.900 0.054 0.000 1.006 277 G CA -0.326 44.807 45.100 0.054 0.000 0.704 277 G HN 0.369 nan 8.290 nan 0.000 0.487 278 R N 1.441 121.978 120.500 0.061 0.000 2.272 278 R HA 0.631 4.971 4.340 0.000 0.000 0.323 278 R C -2.833 173.498 176.300 0.052 0.000 1.002 278 R CA -2.592 53.543 56.100 0.059 0.000 0.900 278 R CB 0.713 31.055 30.300 0.070 0.000 1.151 278 R HN 0.045 nan 8.270 nan 0.000 0.507 279 P HA 0.066 nan 4.420 nan 0.000 0.270 279 P C -0.995 176.328 177.300 0.037 0.000 1.242 279 P CA -0.137 62.986 63.100 0.038 0.000 0.768 279 P CB 0.801 32.519 31.700 0.031 0.000 0.820 280 V N 0.082 120.021 119.914 0.042 0.000 3.159 280 V HA 0.547 4.668 4.120 0.000 0.000 0.308 280 V C 0.070 176.193 176.094 0.048 0.000 1.190 280 V CA -1.246 61.078 62.300 0.040 0.000 1.037 280 V CB 1.733 33.581 31.823 0.043 0.000 1.060 280 V HN 0.340 nan 8.190 nan 0.000 0.437 281 S N 1.179 116.909 115.700 0.050 0.000 2.596 281 S HA 0.072 4.542 4.470 0.000 0.000 0.298 281 S C 1.482 176.143 174.600 0.101 0.000 1.255 281 S CA 0.509 58.756 58.200 0.079 0.000 1.083 281 S CB 0.332 63.584 63.200 0.085 0.000 0.837 281 S HN 1.696 nan 8.310 nan 0.000 0.499 282 T N 2.633 117.250 114.554 0.105 0.000 3.163 282 T HA -0.050 4.300 4.350 0.000 0.000 0.260 282 T C 0.688 175.479 174.700 0.152 0.000 1.156 282 T CA 0.370 62.540 62.100 0.117 0.000 1.072 282 T CB -0.582 68.333 68.868 0.079 0.000 0.937 282 T HN 0.816 nan 8.240 nan 0.000 0.528 283 H N 1.616 120.743 119.070 0.095 0.000 3.115 283 H HA 0.321 4.877 4.556 0.000 0.000 0.324 283 H C 0.017 175.433 175.328 0.147 0.000 1.007 283 H CA 0.777 56.884 56.048 0.099 0.000 1.385 283 H CB 0.391 30.216 29.762 0.106 0.000 1.351 283 H HN 0.327 nan 8.280 nan 0.000 0.592 284 V N 3.619 123.306 119.914 -0.379 0.000 2.864 284 V HA 0.457 4.577 4.120 0.000 0.000 0.314 284 V C -0.260 175.546 176.094 -0.481 0.000 1.073 284 V CA -1.299 60.861 62.300 -0.234 0.000 0.956 284 V CB 1.926 33.686 31.823 -0.105 0.000 1.023 284 V HN 0.631 nan 8.190 nan 0.000 0.435 285 L N 3.433 124.463 121.223 -0.322 0.000 2.350 285 L HA 0.522 4.862 4.340 0.000 0.000 0.275 285 L C -2.079 174.658 176.870 -0.223 0.000 1.099 285 L CA -1.730 52.918 54.840 -0.320 0.000 0.808 285 L CB 1.203 43.048 42.059 -0.357 0.000 1.149 285 L HN 0.473 nan 8.230 nan 0.000 0.442 286 P HA 0.098 nan 4.420 nan 0.000 0.271 286 P C -2.198 175.024 177.300 -0.130 0.000 1.218 286 P CA -1.178 61.840 63.100 -0.136 0.000 0.780 286 P CB 0.085 31.723 31.700 -0.104 0.000 0.901 287 P HA 0.119 nan 4.420 nan 0.000 0.253 287 P C 0.420 177.661 177.300 -0.097 0.000 1.260 287 P CA 0.144 63.185 63.100 -0.099 0.000 0.800 287 P CB 0.013 31.660 31.700 -0.088 0.000 1.162 288 A N 0.912 123.663 122.820 -0.115 0.000 2.366 288 A HA 0.507 4.828 4.320 0.000 0.000 0.250 288 A C 0.579 178.099 177.584 -0.107 0.000 1.099 288 A CA 0.291 52.266 52.037 -0.103 0.000 0.794 288 A CB -0.010 18.924 19.000 -0.110 0.000 1.056 288 A HN 0.356 nan 8.150 nan 0.000 0.499 289 S N -0.664 114.986 115.700 -0.083 0.000 2.596 289 S HA 0.725 5.196 4.470 0.000 0.000 0.270 289 S C -3.347 171.219 174.600 -0.057 0.000 1.155 289 S CA -1.342 56.810 58.200 -0.080 0.000 0.827 289 S CB 1.028 64.195 63.200 -0.054 0.000 1.130 289 S HN 0.441 nan 8.310 nan 0.000 0.467 290 P HA 0.243 nan 4.420 nan 0.000 0.267 290 P C -0.719 176.579 177.300 -0.002 0.000 1.200 290 P CA -0.408 62.680 63.100 -0.020 0.000 0.772 290 P CB 0.169 31.865 31.700 -0.006 0.000 0.855 291 L N 3.784 125.013 121.223 0.010 0.000 2.410 291 L HA 0.147 4.488 4.340 0.000 0.000 0.273 291 L C 0.298 177.174 176.870 0.010 0.000 1.152 291 L CA -0.043 54.807 54.840 0.016 0.000 0.855 291 L CB -0.415 41.658 42.059 0.024 0.000 1.129 291 L HN 0.379 nan 8.230 nan 0.000 0.463 292 D N 2.975 123.380 120.400 0.007 0.000 2.361 292 D HA 0.013 4.653 4.640 0.000 0.000 0.239 292 D C 0.707 177.009 176.300 0.003 0.000 1.200 292 D CA -0.219 53.784 54.000 0.004 0.000 0.915 292 D CB 0.527 41.329 40.800 0.002 0.000 1.170 292 D HN 0.478 nan 8.370 nan 0.000 0.444 293 E N 0.470 120.671 120.200 0.002 0.000 2.058 293 E HA -0.109 4.241 4.350 0.000 0.000 0.194 293 E C -0.549 176.049 176.600 -0.004 0.000 0.997 293 E CA 1.337 57.737 56.400 -0.000 0.000 0.801 293 E CB -1.765 27.936 29.700 0.001 0.000 0.746 293 E HN 0.527 nan 8.360 nan 0.000 0.450 294 P HA -0.114 nan 4.420 nan 0.000 0.215 294 P C 1.571 178.866 177.300 -0.010 0.000 1.153 294 P CA 1.266 64.362 63.100 -0.007 0.000 0.853 294 P CB -0.027 31.670 31.700 -0.006 0.000 0.788 295 R N -0.699 119.797 120.500 -0.007 0.000 2.153 295 R HA 0.057 4.397 4.340 0.000 0.000 0.218 295 R C 2.207 178.498 176.300 -0.015 0.000 1.072 295 R CA 1.084 57.178 56.100 -0.009 0.000 0.990 295 R CB -1.165 29.135 30.300 -0.000 0.000 0.889 295 R HN 0.376 nan 8.270 nan 0.000 0.452 296 K N 0.287 120.680 120.400 -0.011 0.000 2.097 296 K HA 0.006 4.326 4.320 0.000 0.000 0.206 296 K C 2.388 178.973 176.600 -0.024 0.000 1.049 296 K CA 1.473 57.749 56.287 -0.017 0.000 0.933 296 K CB -0.294 32.201 32.500 -0.009 0.000 0.717 296 K HN 0.324 nan 8.250 nan 0.000 0.442 297 A N 1.093 123.901 122.820 -0.020 0.000 1.898 297 A HA -0.235 4.086 4.320 0.000 0.000 0.216 297 A C 2.108 179.675 177.584 -0.029 0.000 1.181 297 A CA 1.383 53.407 52.037 -0.021 0.000 0.620 297 A CB -0.489 18.502 19.000 -0.015 0.000 0.819 297 A HN 0.317 nan 8.150 nan 0.000 0.442 298 Q N -1.059 118.723 119.800 -0.030 0.000 2.096 298 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 298 Q C 1.994 177.961 176.000 -0.055 0.000 0.982 298 Q CA 1.689 57.469 55.803 -0.038 0.000 0.850 298 Q CB -0.239 28.479 28.738 -0.034 0.000 0.901 298 Q HN 0.562 nan 8.270 nan 0.000 0.422 299 L N 1.146 122.333 121.223 -0.060 0.000 2.017 299 L HA -0.191 4.149 4.340 0.000 0.000 0.208 299 L C 2.192 179.009 176.870 -0.088 0.000 1.073 299 L CA 2.023 56.809 54.840 -0.090 0.000 0.745 299 L CB -0.608 41.397 42.059 -0.092 0.000 0.894 299 L HN 0.100 nan 8.230 nan 0.000 0.432 300 K N -1.245 119.117 120.400 -0.063 0.000 2.032 300 K HA -0.230 4.090 4.320 0.000 0.000 0.209 300 K C 2.127 178.700 176.600 -0.045 0.000 1.048 300 K CA 2.049 58.306 56.287 -0.050 0.000 0.927 300 K CB -0.362 32.118 32.500 -0.032 0.000 0.712 300 K HN 0.609 nan 8.250 nan 0.000 0.441 301 T N 0.125 114.653 114.554 -0.042 0.000 2.821 301 T HA -0.147 4.203 4.350 0.000 0.000 0.267 301 T C 1.878 176.552 174.700 -0.044 0.000 1.046 301 T CA 1.091 63.169 62.100 -0.037 0.000 1.139 301 T CB -0.201 68.649 68.868 -0.031 0.000 0.871 301 T HN 0.207 nan 8.240 nan 0.000 0.454 302 L N 0.931 122.118 121.223 -0.060 0.000 2.017 302 L HA 0.169 4.509 4.340 0.000 0.000 0.208 302 L C 2.428 179.261 176.870 -0.061 0.000 1.073 302 L CA 1.649 56.447 54.840 -0.070 0.000 0.745 302 L CB -0.894 41.105 42.059 -0.100 0.000 0.894 302 L HN 0.366 nan 8.230 nan 0.000 0.432 303 L N -1.151 120.031 121.223 -0.069 0.000 2.131 303 L HA -0.237 4.103 4.340 0.000 0.000 0.210 303 L C 2.614 179.477 176.870 -0.012 0.000 1.092 303 L CA 1.278 56.093 54.840 -0.042 0.000 0.759 303 L CB -0.546 41.476 42.059 -0.062 0.000 0.903 303 L HN 0.412 nan 8.230 nan 0.000 0.435 304 Q N -0.486 119.303 119.800 -0.019 0.000 2.083 304 Q HA -0.226 4.114 4.340 0.000 0.000 0.198 304 Q C 2.276 178.270 176.000 -0.009 0.000 0.969 304 Q CA 1.278 57.076 55.803 -0.009 0.000 0.838 304 Q CB -0.064 28.667 28.738 -0.012 0.000 0.900 304 Q HN 0.529 nan 8.270 nan 0.000 0.436 305 Q N 0.170 119.958 119.800 -0.019 0.000 2.181 305 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 305 Q C 1.595 177.586 176.000 -0.016 0.000 0.980 305 Q CA 0.958 56.749 55.803 -0.021 0.000 0.862 305 Q CB 0.066 28.785 28.738 -0.031 0.000 0.905 305 Q HN 0.356 nan 8.270 nan 0.000 0.429 306 L N 0.074 121.291 121.223 -0.009 0.000 2.607 306 L HA 0.084 4.424 4.340 0.000 0.000 0.228 306 L C -0.102 176.782 176.870 0.022 0.000 1.123 306 L CA -0.041 54.801 54.840 0.003 0.000 0.890 306 L CB 0.264 42.329 42.059 0.011 0.000 1.103 306 L HN 0.092 nan 8.230 nan 0.000 0.468 307 K N 0.208 120.620 120.400 0.020 0.000 3.125 307 K HA -0.185 4.135 4.320 0.000 0.000 0.268 307 K C 0.553 177.183 176.600 0.050 0.000 1.078 307 K CA 0.458 56.763 56.287 0.029 0.000 0.775 307 K CB -2.033 30.483 32.500 0.026 0.000 1.253 307 K HN 0.377 nan 8.250 nan 0.000 0.486 308 L N -1.111 120.147 121.223 0.057 0.000 2.556 308 L HA 0.089 4.429 4.340 0.000 0.000 0.226 308 L C 1.347 178.266 176.870 0.083 0.000 1.089 308 L CA 0.554 55.449 54.840 0.092 0.000 0.864 308 L CB 0.457 42.599 42.059 0.138 0.000 1.067 308 L HN 0.578 nan 8.230 nan 0.000 0.477 309 C N 0.000 119.331 119.300 0.051 0.000 2.653 309 C HA 0.000 4.460 4.460 0.000 0.000 0.325 309 C CA 0.000 59.042 59.018 0.041 0.000 1.963 309 C CB 0.000 27.759 27.740 0.032 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568