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 3fd6_1_B DATA FIRST_RESID 6 DATA SEQUENCE SFNPESYXLD KSFRLTRFTE LKGTGCKVPQ DVLQKLLESL XXXXXXXXXX DATA SEQUENCE XXXXVMPRLG IGMDTCVIPL RHGGLSLVQT TDYIYPIVDD PYMMGRIACA DATA SEQUENCE NVLSDLYAMG VTECDNMLML LGVSNKMTDR ERDKVMPLII QGFKDAAEEA DATA SEQUENCE GTSVTGGQTV LNPWIVLGGV ATTVCQPNEF IMPDNAVPGD VLVLTKPLGT DATA SEQUENCE QVAVAVHQWL DIPEKWNKIK LVVTQEDVEL AYQEAMMNMA RLNRTAAGLM DATA SEQUENCE HTFNAHAATD ITGFGILGHA QNLAKQQRNE VSFVIHNLPV LAKMAAVSKA DATA SEQUENCE CGNMFGLMHG TCPETSGGLL ICLPREQAAR FCAEIKSPXX XXGHQAWIIG DATA SEQUENCE IVEKGNRTAR IIDKPRIIEV AP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.752 174.600 0.253 0.000 1.055 6 S CA 0.000 58.306 58.200 0.176 0.000 1.107 6 S CB 0.000 nan 63.200 nan 0.000 0.593 7 F N 2.042 122.068 119.950 0.127 0.000 2.532 7 F HA 0.705 5.231 4.527 -0.000 0.000 0.321 7 F C -0.367 175.520 175.800 0.146 0.000 1.089 7 F CA 0.078 58.162 58.000 0.140 0.000 0.926 7 F CB 1.588 40.667 39.000 0.132 0.000 1.168 7 F HN 0.267 nan 8.300 nan 0.000 0.459 8 N N 4.665 122.887 118.700 -0.797 0.000 2.454 8 N HA 0.434 5.174 4.740 -0.000 0.000 0.291 8 N C -2.677 172.429 175.510 -0.674 0.000 1.079 8 N CA -1.626 51.109 53.050 -0.526 0.000 0.893 8 N CB 1.395 39.767 38.487 -0.191 0.000 1.512 8 N HN 0.366 nan 8.380 nan 0.000 0.497 9 P HA -0.009 nan 4.420 nan 0.000 0.225 9 P C 1.649 178.926 177.300 -0.039 0.000 1.148 9 P CA 1.778 64.798 63.100 -0.134 0.000 0.779 9 P CB 0.084 31.889 31.700 0.174 0.000 0.780 10 E N 0.753 120.924 120.200 -0.049 0.000 2.026 10 E HA -0.219 4.130 4.350 -0.000 0.000 0.206 10 E C 1.354 177.949 176.600 -0.008 0.000 1.028 10 E CA 1.868 58.255 56.400 -0.020 0.000 0.845 10 E CB -1.632 nan 29.700 nan 0.000 0.772 10 E HN 0.447 nan 8.360 nan 0.000 0.462 11 S N -1.059 114.623 115.700 -0.031 0.000 2.632 11 S HA 0.441 4.911 4.470 -0.000 0.000 0.254 11 S C 0.339 174.965 174.600 0.042 0.000 1.291 11 S CA -0.129 58.008 58.200 -0.105 0.000 0.974 11 S CB 0.148 63.171 63.200 -0.296 0.000 1.016 11 S HN 0.874 nan 8.310 nan 0.000 0.579 15 D N 2.083 122.566 120.400 0.140 0.000 2.583 15 D HA 0.377 5.017 4.640 -0.000 0.000 0.232 15 D C 1.598 177.991 176.300 0.156 0.000 1.128 15 D CA 1.022 55.112 54.000 0.152 0.000 0.859 15 D CB 1.579 42.494 40.800 0.192 0.000 1.169 15 D HN 1.132 nan 8.370 nan 0.000 0.481 16 K N 1.281 121.737 120.400 0.093 0.000 2.281 16 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 16 K C 1.801 178.457 176.600 0.093 0.000 1.046 16 K CA 1.777 58.108 56.287 0.073 0.000 0.938 16 K CB -0.659 31.863 32.500 0.037 0.000 0.737 16 K HN 0.542 nan 8.250 nan 0.000 0.458 17 S N -0.914 114.848 115.700 0.103 0.000 2.603 17 S HA 0.188 4.657 4.470 -0.000 0.000 0.220 17 S C 0.520 175.184 174.600 0.107 0.000 0.967 17 S CA -0.539 57.708 58.200 0.077 0.000 0.920 17 S CB -0.756 62.473 63.200 0.048 0.000 0.773 17 S HN 0.475 nan 8.310 nan 0.000 0.529 18 F N 4.010 123.991 119.950 0.053 0.000 2.543 18 F HA 0.427 4.954 4.527 -0.000 0.000 0.375 18 F C 0.391 176.249 175.800 0.097 0.000 1.075 18 F CA -0.285 57.768 58.000 0.088 0.000 1.225 18 F CB 0.420 39.508 39.000 0.145 0.000 1.099 18 F HN -0.028 nan 8.300 nan 0.000 0.561 19 R N 6.667 126.791 120.500 -0.626 0.000 2.628 19 R HA 0.261 4.600 4.340 -0.000 0.000 0.288 19 R C 0.119 175.980 176.300 -0.732 0.000 0.980 19 R CA -0.865 54.966 56.100 -0.447 0.000 0.891 19 R CB 1.494 31.638 30.300 -0.260 0.000 1.188 19 R HN 0.834 nan 8.270 nan 0.000 0.450 20 L N 1.989 123.039 121.223 -0.288 0.000 2.240 20 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 20 L C 1.750 178.584 176.870 -0.061 0.000 1.106 20 L CA 1.893 56.700 54.840 -0.055 0.000 0.793 20 L CB -0.092 42.024 42.059 0.095 0.000 0.927 20 L HN 0.855 nan 8.230 nan 0.000 0.446 21 T N -3.679 110.795 114.554 -0.132 0.000 3.160 21 T HA -0.109 4.241 4.350 -0.000 0.000 0.257 21 T C 1.915 176.465 174.700 -0.250 0.000 1.147 21 T CA 0.557 62.578 62.100 -0.132 0.000 1.064 21 T CB -0.502 68.317 68.868 -0.081 0.000 0.949 21 T HN 0.382 nan 8.240 nan 0.000 0.526 22 R N 0.146 120.393 120.500 -0.422 0.000 2.148 22 R HA 0.076 4.416 4.340 -0.000 0.000 0.223 22 R C 0.314 176.271 176.300 -0.571 0.000 1.088 22 R CA 0.718 56.481 56.100 -0.562 0.000 0.985 22 R CB -0.283 29.530 30.300 -0.812 0.000 0.880 22 R HN 0.444 nan 8.270 nan 0.000 0.451 23 F N 0.545 120.371 119.950 -0.207 0.000 2.873 23 F HA 0.264 4.790 4.527 -0.000 0.000 0.289 23 F C 0.480 176.034 175.800 -0.410 0.000 1.206 23 F CA 0.168 58.067 58.000 -0.169 0.000 1.401 23 F CB 0.340 39.307 39.000 -0.055 0.000 0.996 23 F HN -0.083 nan 8.300 nan 0.000 0.511 24 T N -1.253 112.916 114.554 -0.642 0.000 2.648 24 T HA 0.413 4.762 4.350 -0.000 0.000 0.304 24 T C -1.774 172.236 174.700 -1.150 0.000 1.312 24 T CA -0.591 60.556 62.100 -1.589 0.000 1.023 24 T CB 1.442 69.683 68.868 -1.044 0.000 1.612 24 T HN -0.147 nan 8.240 nan 0.000 0.487 25 E N 1.750 121.202 120.200 -1.248 0.000 2.244 25 E HA 0.413 4.763 4.350 -0.000 0.000 0.260 25 E C -1.168 175.279 176.600 -0.256 0.000 0.884 25 E CA -0.564 55.565 56.400 -0.452 0.000 0.777 25 E CB 1.906 31.550 29.700 -0.092 0.000 1.197 25 E HN 0.589 nan 8.360 nan 0.000 0.416 26 L N 2.632 123.777 121.223 -0.131 0.000 2.305 26 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 26 L C -0.717 176.171 176.870 0.030 0.000 1.085 26 L CA 0.261 55.075 54.840 -0.044 0.000 0.813 26 L CB 0.410 42.447 42.059 -0.037 0.000 1.157 26 L HN 0.288 nan 8.230 nan 0.000 0.436 27 K N 3.239 123.670 120.400 0.052 0.000 2.422 27 K HA 0.457 4.776 4.320 -0.000 0.000 0.251 27 K C 0.791 177.434 176.600 0.070 0.000 0.933 27 K CA -0.204 56.122 56.287 0.066 0.000 0.798 27 K CB 1.842 34.388 32.500 0.076 0.000 1.238 27 K HN 0.694 nan 8.250 nan 0.000 0.428 28 G N 0.280 109.088 108.800 0.014 0.000 2.462 28 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 28 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 28 G C 1.096 176.059 174.900 0.106 0.000 1.121 28 G CA 1.619 46.706 45.100 -0.021 0.000 0.758 28 G HN 0.585 nan 8.290 nan 0.000 0.559 29 T N -0.502 114.091 114.554 0.065 0.000 3.145 29 T HA 0.464 4.814 4.350 -0.000 0.000 0.255 29 T C 1.208 175.973 174.700 0.108 0.000 1.039 29 T CA 1.079 63.235 62.100 0.093 0.000 0.928 29 T CB -0.727 68.181 68.868 0.065 0.000 1.029 29 T HN 1.253 nan 8.240 nan 0.000 0.554 30 G N 0.125 108.988 108.800 0.106 0.000 2.749 30 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 30 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 30 G C 0.660 175.638 174.900 0.130 0.000 1.364 30 G CA -0.279 44.883 45.100 0.105 0.000 0.888 30 G HN 0.506 nan 8.290 nan 0.000 0.566 31 C N 0.558 119.949 119.300 0.152 0.000 3.038 31 C HA 0.343 4.803 4.460 -0.000 0.000 0.279 31 C C 1.282 176.376 174.990 0.172 0.000 1.276 31 C CA -0.280 58.872 59.018 0.224 0.000 1.697 31 C CB -1.114 26.877 27.740 0.418 0.000 2.032 31 C HN 0.537 nan 8.230 nan 0.000 0.636 32 K N 1.526 121.988 120.400 0.104 0.000 2.326 32 K HA 0.282 4.602 4.320 -0.000 0.000 0.275 32 K C -0.129 176.572 176.600 0.169 0.000 1.018 32 K CA -0.037 56.300 56.287 0.083 0.000 0.962 32 K CB 0.801 33.297 32.500 -0.006 0.000 0.953 32 K HN -0.003 nan 8.250 nan 0.000 0.475 33 V N 5.500 125.507 119.914 0.154 0.000 2.493 33 V HA -0.011 4.109 4.120 -0.000 0.000 0.292 33 V C -1.947 174.276 176.094 0.215 0.000 1.016 33 V CA -1.157 61.234 62.300 0.151 0.000 1.097 33 V CB 0.054 31.945 31.823 0.114 0.000 0.947 33 V HN 0.676 nan 8.190 nan 0.000 0.479 34 P HA 0.010 nan 4.420 nan 0.000 0.267 34 P C 0.798 178.000 177.300 -0.163 0.000 1.200 34 P CA 0.100 63.227 63.100 0.045 0.000 0.772 34 P CB 0.493 32.188 31.700 -0.009 0.000 0.855 35 Q N 2.043 121.431 119.800 -0.687 0.000 2.047 35 Q HA -0.322 4.018 4.340 -0.000 0.000 0.211 35 Q C 1.484 177.274 176.000 -0.351 0.000 1.005 35 Q CA 2.536 57.798 55.803 -0.900 0.000 0.866 35 Q CB -0.314 27.705 28.738 -1.198 0.000 0.938 35 Q HN 0.603 nan 8.270 nan 0.000 0.414 36 D N -0.668 119.575 120.400 -0.261 0.000 2.097 36 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 36 D C 1.944 178.191 176.300 -0.088 0.000 0.989 36 D CA 1.519 55.431 54.000 -0.148 0.000 0.827 36 D CB -0.831 39.898 40.800 -0.118 0.000 0.966 36 D HN 0.246 nan 8.370 nan 0.000 0.456 37 V N 0.675 120.549 119.914 -0.068 0.000 2.282 37 V HA -0.251 3.868 4.120 -0.000 0.000 0.249 37 V C 2.748 178.833 176.094 -0.014 0.000 1.057 37 V CA 1.665 63.948 62.300 -0.028 0.000 1.032 37 V CB -0.759 31.060 31.823 -0.006 0.000 0.645 37 V HN 0.158 nan 8.190 nan 0.000 0.447 38 L N -0.263 120.954 121.223 -0.010 0.000 2.013 38 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 38 L C 2.466 179.340 176.870 0.005 0.000 1.073 38 L CA 2.160 57.013 54.840 0.021 0.000 0.753 38 L CB -0.784 41.314 42.059 0.065 0.000 0.890 38 L HN 0.316 nan 8.230 nan 0.000 0.432 39 Q N -0.451 119.335 119.800 -0.024 0.000 2.096 39 Q HA -0.177 4.162 4.340 -0.000 0.000 0.204 39 Q C 1.913 177.906 176.000 -0.011 0.000 0.982 39 Q CA 1.738 57.530 55.803 -0.019 0.000 0.850 39 Q CB -0.070 28.643 28.738 -0.041 0.000 0.901 39 Q HN 0.461 nan 8.270 nan 0.000 0.422 40 K N -0.266 120.125 120.400 -0.015 0.000 2.487 40 K HA 0.043 4.362 4.320 -0.000 0.000 0.192 40 K C 1.373 177.972 176.600 -0.001 0.000 1.027 40 K CA 0.349 56.631 56.287 -0.010 0.000 1.054 40 K CB 0.334 32.825 32.500 -0.014 0.000 0.824 40 K HN 0.257 nan 8.250 nan 0.000 0.510 41 L N 0.176 121.403 121.223 0.005 0.000 2.354 41 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 41 L C 1.815 178.694 176.870 0.014 0.000 1.091 41 L CA 0.488 55.336 54.840 0.012 0.000 0.828 41 L CB 0.009 42.080 42.059 0.020 0.000 0.973 41 L HN 0.073 nan 8.230 nan 0.000 0.461 42 L N -1.119 120.113 121.223 0.014 0.000 2.567 42 L HA 0.037 4.377 4.340 -0.000 0.000 0.225 42 L C 2.138 179.014 176.870 0.010 0.000 1.119 42 L CA 0.058 54.908 54.840 0.016 0.000 0.871 42 L CB -0.272 41.800 42.059 0.021 0.000 1.036 42 L HN 0.194 nan 8.230 nan 0.000 0.459 43 E N 0.823 121.026 120.200 0.006 0.000 2.136 43 E HA -0.321 4.028 4.350 -0.000 0.000 0.208 43 E C 2.251 178.853 176.600 0.004 0.000 1.035 43 E CA 2.077 58.478 56.400 0.003 0.000 0.838 43 E CB -0.232 29.468 29.700 -0.001 0.000 0.748 43 E HN 0.634 nan 8.360 nan 0.000 0.459 44 S N 1.617 117.320 115.700 0.005 0.000 2.414 44 S HA -0.205 4.264 4.470 -0.000 0.000 0.225 44 S C 1.532 176.136 174.600 0.006 0.000 1.041 44 S CA 0.702 58.905 58.200 0.005 0.000 1.114 44 S CB -1.131 62.072 63.200 0.005 0.000 1.064 44 S HN 0.170 nan 8.310 nan 0.000 0.420 61 M N 2.610 122.238 119.600 0.048 0.000 2.216 61 M HA 0.558 5.038 4.480 -0.000 0.000 0.356 61 M C -2.346 174.001 176.300 0.078 0.000 1.205 61 M CA -1.197 54.147 55.300 0.073 0.000 1.122 61 M CB 0.910 33.559 32.600 0.082 0.000 1.571 61 M HN 0.605 nan 8.290 nan 0.000 0.464 62 P HA 0.195 nan 4.420 nan 0.000 0.268 62 P C -1.084 176.264 177.300 0.079 0.000 1.205 62 P CA -0.114 63.049 63.100 0.106 0.000 0.771 62 P CB 0.542 32.340 31.700 0.163 0.000 0.858 63 R N 2.111 122.638 120.500 0.045 0.000 2.795 63 R HA 0.735 5.075 4.340 -0.000 0.000 0.275 63 R C -1.953 174.349 176.300 0.004 0.000 0.981 63 R CA -0.872 55.234 56.100 0.011 0.000 0.917 63 R CB 1.081 31.387 30.300 0.010 0.000 1.202 63 R HN 0.305 nan 8.270 nan 0.000 0.469 64 L N 2.252 123.463 121.223 -0.020 0.000 2.528 64 L HA 0.538 4.878 4.340 -0.000 0.000 0.267 64 L C -0.311 176.547 176.870 -0.019 0.000 0.961 64 L CA -0.031 54.799 54.840 -0.016 0.000 0.866 64 L CB 1.855 43.896 42.059 -0.030 0.000 1.248 64 L HN 0.861 nan 8.230 nan 0.000 0.404 65 G N 3.949 112.746 108.800 -0.005 0.000 3.134 65 G HA2 0.452 4.411 3.960 -0.000 0.000 0.158 65 G HA3 0.452 4.411 3.960 -0.000 0.000 0.158 65 G C -0.135 174.768 174.900 0.005 0.000 1.334 65 G CA -0.707 44.392 45.100 -0.003 0.000 1.001 65 G HN 0.458 nan 8.290 nan 0.000 0.600 66 I N 1.082 121.658 120.570 0.011 0.000 2.588 66 I HA 0.395 4.565 4.170 -0.000 0.000 0.283 66 I C 1.280 177.413 176.117 0.026 0.000 1.119 66 I CA 1.713 63.025 61.300 0.019 0.000 1.419 66 I CB 1.184 39.197 38.000 0.020 0.000 1.394 66 I HN 0.839 nan 8.210 nan 0.000 0.562 67 G N 5.044 113.868 108.800 0.039 0.000 3.432 67 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.188 67 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.188 67 G C 0.338 175.281 174.900 0.071 0.000 2.301 67 G CA -0.546 44.584 45.100 0.052 0.000 1.337 67 G HN 0.302 nan 8.290 nan 0.000 0.406 68 M N 1.027 120.662 119.600 0.059 0.000 1.945 68 M HA 0.317 4.797 4.480 -0.000 0.000 0.152 68 M C 1.527 177.859 176.300 0.053 0.000 0.973 68 M CA 0.846 56.186 55.300 0.067 0.000 1.245 68 M CB -0.819 31.814 32.600 0.055 0.000 0.863 68 M HN 0.296 nan 8.290 nan 0.000 0.617 69 D N -0.165 120.254 120.400 0.031 0.000 2.259 69 D HA 0.040 4.680 4.640 -0.000 0.000 0.216 69 D C 0.618 176.908 176.300 -0.017 0.000 0.961 69 D CA 0.966 54.968 54.000 0.002 0.000 0.878 69 D CB 0.424 41.218 40.800 -0.010 0.000 1.009 69 D HN 0.624 nan 8.370 nan 0.000 0.490 70 T N -1.002 113.539 114.554 -0.021 0.000 2.907 70 T HA 0.470 4.819 4.350 -0.000 0.000 0.290 70 T C 0.468 175.142 174.700 -0.043 0.000 1.066 70 T CA -1.038 61.038 62.100 -0.041 0.000 1.012 70 T CB 1.978 70.808 68.868 -0.064 0.000 1.184 70 T HN 0.227 nan 8.240 nan 0.000 0.522 71 C N 0.720 119.989 119.300 -0.052 0.000 2.520 71 C HA 0.843 5.303 4.460 -0.000 0.000 0.376 71 C C 0.052 174.975 174.990 -0.113 0.000 1.268 71 C CA -0.688 58.294 59.018 -0.060 0.000 2.414 71 C CB -0.395 27.319 27.740 -0.044 0.000 2.521 71 C HN 0.749 nan 8.230 nan 0.000 0.618 72 V N 3.907 123.746 119.914 -0.126 0.000 2.445 72 V HA 0.357 4.477 4.120 -0.000 0.000 0.283 72 V C -0.503 175.516 176.094 -0.124 0.000 1.014 72 V CA -0.152 62.022 62.300 -0.210 0.000 0.852 72 V CB 0.809 32.452 31.823 -0.301 0.000 1.021 72 V HN 0.763 nan 8.190 nan 0.000 0.435 73 I N 6.037 126.549 120.570 -0.097 0.000 2.359 73 I HA 0.407 4.577 4.170 -0.000 0.000 0.284 73 I C -2.561 173.545 176.117 -0.019 0.000 1.018 73 I CA -2.649 58.625 61.300 -0.043 0.000 1.173 73 I CB 1.705 39.688 38.000 -0.028 0.000 1.326 73 I HN 0.313 nan 8.210 nan 0.000 0.462 74 P HA 0.207 nan 4.420 nan 0.000 0.267 74 P C -0.563 176.753 177.300 0.027 0.000 1.209 74 P CA 0.124 63.239 63.100 0.026 0.000 0.763 74 P CB 0.507 32.227 31.700 0.032 0.000 0.816 75 L N 2.130 123.380 121.223 0.045 0.000 2.334 75 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 75 L C 1.472 178.365 176.870 0.039 0.000 1.036 75 L CA -1.021 53.852 54.840 0.056 0.000 0.807 75 L CB 0.827 42.946 42.059 0.101 0.000 1.231 75 L HN 0.155 nan 8.230 nan 0.000 0.438 76 R N 2.082 122.566 120.500 -0.028 0.000 3.641 76 R HA 0.209 4.549 4.340 -0.000 0.000 0.189 76 R C -0.469 175.650 176.300 -0.301 0.000 1.706 76 R CA 0.071 56.093 56.100 -0.131 0.000 1.311 76 R CB -1.311 nan 30.300 nan 0.000 1.330 76 R HN 0.624 nan 8.270 nan 0.000 0.727 77 H N -0.279 118.801 119.070 0.017 0.000 3.273 77 H HA 0.224 4.779 4.556 -0.000 0.000 0.312 77 H C 0.721 176.062 175.328 0.022 0.000 1.301 77 H CA -0.561 55.497 56.048 0.017 0.000 1.578 77 H CB 1.141 30.913 29.762 0.016 0.000 2.161 77 H HN 0.719 nan 8.280 nan 0.000 0.399 78 G N 1.965 110.851 108.800 0.144 0.000 2.450 78 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.302 78 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.302 78 G C 1.233 176.181 174.900 0.079 0.000 0.957 78 G CA 1.326 46.483 45.100 0.094 0.000 1.005 78 G HN 1.542 nan 8.290 nan 0.000 0.514 79 G N -2.028 106.818 108.800 0.076 0.000 2.225 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 79 G C 0.441 175.399 174.900 0.096 0.000 1.024 79 G CA 0.705 45.851 45.100 0.076 0.000 0.784 79 G HN 1.267 nan 8.290 nan 0.000 0.507 80 L N -0.080 121.205 121.223 0.102 0.000 2.439 80 L HA 0.742 5.082 4.340 -0.000 0.000 0.259 80 L C 0.562 177.492 176.870 0.100 0.000 1.129 80 L CA -0.610 54.293 54.840 0.106 0.000 0.803 80 L CB 1.708 43.820 42.059 0.088 0.000 1.161 80 L HN 0.157 nan 8.230 nan 0.000 0.462 81 S N 1.239 116.993 115.700 0.090 0.000 2.546 81 S HA 0.491 4.961 4.470 -0.000 0.000 0.274 81 S C -1.110 173.477 174.600 -0.022 0.000 1.121 81 S CA -0.612 57.604 58.200 0.026 0.000 0.887 81 S CB 2.076 65.271 63.200 -0.009 0.000 1.094 81 S HN 0.354 nan 8.310 nan 0.000 0.474 82 L N 3.195 124.393 121.223 -0.040 0.000 2.290 82 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 82 L C -1.111 175.700 176.870 -0.099 0.000 1.078 82 L CA 0.010 54.822 54.840 -0.047 0.000 0.815 82 L CB 0.609 42.653 42.059 -0.025 0.000 1.162 82 L HN 0.504 nan 8.230 nan 0.000 0.435 83 V N 6.250 126.106 119.914 -0.096 0.000 2.378 83 V HA 0.599 4.719 4.120 -0.000 0.000 0.288 83 V C -0.256 175.796 176.094 -0.070 0.000 1.016 83 V CA -0.472 61.757 62.300 -0.118 0.000 0.840 83 V CB 1.034 32.769 31.823 -0.147 0.000 0.994 83 V HN 0.923 nan 8.190 nan 0.000 0.431 84 Q N 2.681 122.442 119.800 -0.064 0.000 2.707 84 Q HA 0.894 5.233 4.340 -0.000 0.000 0.307 84 Q C -0.954 175.018 176.000 -0.046 0.000 0.934 84 Q CA -0.975 54.799 55.803 -0.049 0.000 0.753 84 Q CB 2.632 31.350 28.738 -0.032 0.000 1.478 84 Q HN 0.510 nan 8.270 nan 0.000 0.458 85 T N -0.767 113.763 114.554 -0.040 0.000 2.827 85 T HA 0.526 4.876 4.350 -0.000 0.000 0.328 85 T C -1.784 172.903 174.700 -0.023 0.000 1.598 85 T CA 0.104 62.181 62.100 -0.038 0.000 1.043 85 T CB 2.199 71.029 68.868 -0.063 0.000 1.447 85 T HN 0.802 nan 8.240 nan 0.000 0.491 86 T N 1.383 115.930 114.554 -0.012 0.000 2.841 86 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 86 T C -2.097 172.604 174.700 0.002 0.000 1.166 86 T CA -0.310 61.797 62.100 0.013 0.000 1.007 86 T CB 1.957 70.849 68.868 0.039 0.000 1.253 86 T HN 0.889 nan 8.240 nan 0.000 0.511 87 D N 0.180 120.599 120.400 0.032 0.000 2.706 87 D HA 0.513 5.153 4.640 -0.000 0.000 0.227 87 D C -1.915 174.435 176.300 0.084 0.000 1.233 87 D CA -0.398 53.593 54.000 -0.014 0.000 0.768 87 D CB 1.151 41.917 40.800 -0.057 0.000 1.490 87 D HN 0.598 nan 8.370 nan 0.000 0.458 88 Y N 1.758 122.008 120.300 -0.084 0.000 2.562 88 Y HA 0.788 5.338 4.550 -0.000 0.000 0.345 88 Y C -1.170 174.585 175.900 -0.242 0.000 1.045 88 Y CA -1.016 57.010 58.100 -0.123 0.000 1.028 88 Y CB 0.949 39.349 38.460 -0.100 0.000 1.297 88 Y HN 0.516 nan 8.280 nan 0.000 0.463 89 I N -1.051 119.430 120.570 -0.148 0.000 3.467 89 I HA 0.749 4.919 4.170 -0.000 0.000 0.314 89 I C -1.947 173.938 176.117 -0.387 0.000 1.177 89 I CA -1.560 59.531 61.300 -0.347 0.000 0.943 89 I CB 2.462 40.368 38.000 -0.156 0.000 1.338 89 I HN 0.620 nan 8.210 nan 0.000 0.482 90 Y N -0.694 119.668 120.300 0.102 0.000 2.602 90 Y HA 0.637 5.186 4.550 -0.000 0.000 0.342 90 Y C -2.593 173.312 175.900 0.009 0.000 1.029 90 Y CA -2.927 55.218 58.100 0.075 0.000 1.080 90 Y CB 0.561 39.039 38.460 0.031 0.000 1.284 90 Y HN 0.265 nan 8.280 nan 0.000 0.485 91 P HA 0.109 nan 4.420 nan 0.000 0.262 91 P C 0.416 177.734 177.300 0.030 0.000 1.199 91 P CA 0.591 63.733 63.100 0.069 0.000 0.763 91 P CB 0.187 31.926 31.700 0.064 0.000 0.790 92 I N 1.813 122.396 120.570 0.022 0.000 4.082 92 I HA 0.230 4.400 4.170 -0.000 0.000 0.337 92 I C 0.173 176.321 176.117 0.052 0.000 1.352 92 I CA -0.353 60.958 61.300 0.018 0.000 1.097 92 I CB 0.487 38.489 38.000 0.004 0.000 1.048 92 I HN 0.013 nan 8.210 nan 0.000 0.393 93 V N -2.809 117.135 119.914 0.050 0.000 2.962 93 V HA 0.547 4.667 4.120 -0.000 0.000 0.313 93 V C -0.347 175.803 176.094 0.094 0.000 1.099 93 V CA -0.487 61.881 62.300 0.113 0.000 0.971 93 V CB 2.219 34.029 31.823 -0.021 0.000 1.028 93 V HN -0.015 nan 8.190 nan 0.000 0.430 94 D N 0.616 121.120 120.400 0.173 0.000 2.349 94 D HA 0.064 4.704 4.640 -0.000 0.000 0.215 94 D C 0.196 176.466 176.300 -0.050 0.000 1.016 94 D CA 0.692 54.755 54.000 0.105 0.000 0.870 94 D CB 0.367 41.283 40.800 0.194 0.000 0.917 94 D HN 0.788 nan 8.370 nan 0.000 0.524 95 D N 0.935 121.306 120.400 -0.048 0.000 2.325 95 D HA 0.047 4.687 4.640 -0.000 0.000 0.251 95 D C -1.692 174.444 176.300 -0.273 0.000 1.196 95 D CA -1.830 52.028 54.000 -0.237 0.000 0.866 95 D CB 2.378 43.172 40.800 -0.009 0.000 1.101 95 D HN -0.071 nan 8.370 nan 0.000 0.476 96 P HA -0.113 nan 4.420 nan 0.000 0.214 96 P C 1.380 178.634 177.300 -0.077 0.000 1.162 96 P CA 0.771 63.725 63.100 -0.243 0.000 0.874 96 P CB -0.063 31.447 31.700 -0.317 0.000 0.784 97 Y N -0.251 119.963 120.300 -0.143 0.000 2.207 97 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 97 Y C 2.074 177.950 175.900 -0.039 0.000 1.156 97 Y CA 1.676 59.748 58.100 -0.046 0.000 1.182 97 Y CB -0.588 37.871 38.460 -0.001 0.000 0.979 97 Y HN -0.213 nan 8.280 nan 0.000 0.521 98 M N -0.792 118.909 119.600 0.168 0.000 2.319 98 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 98 M C 2.074 178.331 176.300 -0.072 0.000 1.068 98 M CA 1.203 56.538 55.300 0.059 0.000 1.118 98 M CB -0.805 31.829 32.600 0.058 0.000 1.395 98 M HN 0.500 nan 8.290 nan 0.000 0.435 99 M N 0.253 119.811 119.600 -0.070 0.000 2.200 99 M HA 0.056 4.536 4.480 -0.000 0.000 0.265 99 M C 2.001 178.264 176.300 -0.062 0.000 1.066 99 M CA 1.420 56.684 55.300 -0.060 0.000 1.127 99 M CB -1.137 31.442 32.600 -0.034 0.000 1.379 99 M HN 0.237 nan 8.290 nan 0.000 0.420 100 G N -0.088 108.654 108.800 -0.097 0.000 2.459 100 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 100 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 100 G C 1.766 176.561 174.900 -0.175 0.000 1.183 100 G CA 0.800 45.855 45.100 -0.075 0.000 0.776 100 G HN 0.442 nan 8.290 nan 0.000 0.552 101 R N -0.212 120.104 120.500 -0.308 0.000 2.091 101 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 101 R C 2.636 178.798 176.300 -0.230 0.000 1.136 101 R CA 1.289 57.213 56.100 -0.292 0.000 0.959 101 R CB -0.427 29.730 30.300 -0.239 0.000 0.856 101 R HN 0.410 nan 8.270 nan 0.000 0.437 102 I N 0.327 120.798 120.570 -0.165 0.000 2.252 102 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 102 I C 2.561 178.596 176.117 -0.137 0.000 1.102 102 I CA 1.075 62.295 61.300 -0.134 0.000 1.385 102 I CB -0.312 37.628 38.000 -0.100 0.000 1.064 102 I HN 0.156 nan 8.210 nan 0.000 0.414 103 A N -0.461 122.296 122.820 -0.105 0.000 1.972 103 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 103 A C 2.489 179.970 177.584 -0.172 0.000 1.169 103 A CA 1.849 53.860 52.037 -0.045 0.000 0.635 103 A CB -1.209 17.860 19.000 0.115 0.000 0.810 103 A HN 0.624 nan 8.150 nan 0.000 0.446 104 C N -0.955 118.022 119.300 -0.537 0.000 2.486 104 C HA 0.242 4.702 4.460 -0.000 0.000 0.279 104 C C 3.130 177.865 174.990 -0.424 0.000 1.302 104 C CA 0.973 59.438 59.018 -0.921 0.000 1.720 104 C CB -1.246 25.593 27.740 -1.502 0.000 2.030 104 C HN 0.681 nan 8.230 nan 0.000 0.490 105 A N 0.549 123.196 122.820 -0.288 0.000 1.940 105 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 105 A C 1.948 179.458 177.584 -0.124 0.000 1.176 105 A CA 2.392 54.338 52.037 -0.152 0.000 0.631 105 A CB -0.965 17.968 19.000 -0.110 0.000 0.814 105 A HN 0.734 nan 8.150 nan 0.000 0.446 106 N N -0.459 118.160 118.700 -0.135 0.000 2.216 106 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 106 N C 1.451 176.889 175.510 -0.120 0.000 1.017 106 N CA 1.366 54.348 53.050 -0.113 0.000 0.861 106 N CB -0.215 38.211 38.487 -0.102 0.000 0.986 106 N HN 0.164 nan 8.380 nan 0.000 0.428 107 V N 0.609 120.451 119.914 -0.121 0.000 2.343 107 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 107 V C 2.149 178.143 176.094 -0.166 0.000 1.051 107 V CA 1.338 63.577 62.300 -0.100 0.000 1.036 107 V CB -0.451 31.354 31.823 -0.031 0.000 0.654 107 V HN 0.330 nan 8.190 nan 0.000 0.451 108 L N -0.449 120.634 121.223 -0.234 0.000 2.109 108 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 108 L C 2.671 179.220 176.870 -0.535 0.000 1.086 108 L CA 1.432 56.005 54.840 -0.446 0.000 0.760 108 L CB -0.639 41.154 42.059 -0.444 0.000 0.910 108 L HN 0.346 nan 8.230 nan 0.000 0.437 109 S N -0.201 115.361 115.700 -0.230 0.000 2.413 109 S HA -0.277 4.192 4.470 -0.000 0.000 0.237 109 S C 1.674 176.210 174.600 -0.106 0.000 1.044 109 S CA 1.905 60.061 58.200 -0.073 0.000 1.024 109 S CB -0.273 62.895 63.200 -0.053 0.000 0.829 109 S HN 0.430 nan 8.310 nan 0.000 0.475 110 D N 0.269 120.572 120.400 -0.161 0.000 2.123 110 D HA -0.018 4.621 4.640 -0.000 0.000 0.200 110 D C 1.912 178.138 176.300 -0.123 0.000 0.976 110 D CA 0.685 54.613 54.000 -0.121 0.000 0.831 110 D CB -0.386 40.350 40.800 -0.107 0.000 0.974 110 D HN 0.327 nan 8.370 nan 0.000 0.469 111 L N 0.662 121.746 121.223 -0.231 0.000 2.042 111 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 111 L C 1.939 178.768 176.870 -0.068 0.000 1.076 111 L CA 1.558 56.273 54.840 -0.208 0.000 0.749 111 L CB -0.787 41.057 42.059 -0.359 0.000 0.893 111 L HN 0.070 nan 8.230 nan 0.000 0.432 112 Y N -0.754 119.552 120.300 0.009 0.000 2.497 112 Y HA 0.009 4.558 4.550 -0.000 0.000 0.292 112 Y C 2.409 178.322 175.900 0.021 0.000 1.137 112 Y CA 0.298 58.411 58.100 0.022 0.000 1.285 112 Y CB -1.516 36.951 38.460 0.011 0.000 0.991 112 Y HN 0.251 nan 8.280 nan 0.000 0.556 113 A N -0.507 122.384 122.820 0.119 0.000 2.015 113 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 113 A C 1.952 179.580 177.584 0.074 0.000 1.163 113 A CA 1.179 53.259 52.037 0.071 0.000 0.646 113 A CB -0.398 18.617 19.000 0.025 0.000 0.806 113 A HN 0.226 nan 8.150 nan 0.000 0.448 114 M N -0.915 118.738 119.600 0.088 0.000 2.505 114 M HA 0.167 4.647 4.480 -0.000 0.000 0.230 114 M C 1.322 177.705 176.300 0.138 0.000 1.153 114 M CA 0.651 56.019 55.300 0.113 0.000 0.997 114 M CB -0.782 31.881 32.600 0.105 0.000 1.606 114 M HN 0.680 nan 8.290 nan 0.000 0.481 115 G N 1.062 109.929 108.800 0.112 0.000 2.179 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 115 G C 0.092 175.143 174.900 0.252 0.000 1.010 115 G CA 0.058 45.201 45.100 0.071 0.000 0.736 115 G HN 0.367 nan 8.290 nan 0.000 0.513 116 V N 1.732 121.811 119.914 0.274 0.000 2.353 116 V HA 0.407 4.527 4.120 -0.000 0.000 0.264 116 V C 1.759 178.049 176.094 0.327 0.000 1.049 116 V CA 0.679 63.152 62.300 0.288 0.000 0.896 116 V CB 0.900 32.849 31.823 0.210 0.000 1.025 116 V HN 0.665 nan 8.190 nan 0.000 0.475 117 T N 1.257 115.972 114.554 0.268 0.000 3.043 117 T HA 0.120 4.470 4.350 -0.000 0.000 0.263 117 T C 0.598 175.428 174.700 0.216 0.000 1.094 117 T CA 0.182 62.416 62.100 0.223 0.000 1.127 117 T CB 0.224 69.157 68.868 0.108 0.000 0.905 117 T HN 0.491 nan 8.240 nan 0.000 0.490 118 E N 0.507 120.806 120.200 0.166 0.000 2.242 118 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 118 E C -1.073 175.591 176.600 0.108 0.000 1.002 118 E CA -0.884 55.590 56.400 0.123 0.000 0.841 118 E CB 1.619 31.367 29.700 0.080 0.000 1.109 118 E HN 0.274 nan 8.360 nan 0.000 0.394 119 C N 3.078 122.427 119.300 0.081 0.000 2.346 119 C HA 0.306 4.766 4.460 -0.000 0.000 0.326 119 C C 0.694 175.705 174.990 0.035 0.000 1.224 119 C CA -0.584 58.459 59.018 0.041 0.000 1.408 119 C CB -0.228 27.524 27.740 0.021 0.000 2.089 119 C HN 0.595 nan 8.230 nan 0.000 0.456 120 D N 2.683 123.099 120.400 0.027 0.000 2.323 120 D HA 0.079 4.719 4.640 -0.000 0.000 0.209 120 D C 0.214 176.526 176.300 0.020 0.000 0.973 120 D CA 1.200 55.214 54.000 0.023 0.000 0.874 120 D CB 0.230 41.042 40.800 0.019 0.000 0.930 120 D HN 0.746 nan 8.370 nan 0.000 0.521 121 N N -0.924 117.787 118.700 0.019 0.000 3.171 121 N HA 0.171 4.911 4.740 -0.000 0.000 0.239 121 N C -1.884 173.643 175.510 0.028 0.000 1.275 121 N CA -0.378 52.686 53.050 0.022 0.000 0.920 121 N CB 1.277 39.773 38.487 0.015 0.000 1.554 121 N HN -0.295 nan 8.380 nan 0.000 0.504 122 M N 2.153 121.780 119.600 0.046 0.000 2.602 122 M HA 0.551 5.031 4.480 -0.000 0.000 0.312 122 M C -1.012 175.317 176.300 0.048 0.000 1.181 122 M CA -0.812 54.530 55.300 0.071 0.000 0.910 122 M CB 1.996 34.685 32.600 0.149 0.000 1.723 122 M HN 0.327 nan 8.290 nan 0.000 0.459 123 L N 1.788 123.033 121.223 0.038 0.000 2.341 123 L HA 0.686 5.026 4.340 -0.000 0.000 0.267 123 L C -0.724 176.109 176.870 -0.061 0.000 1.009 123 L CA -0.658 54.172 54.840 -0.017 0.000 0.819 123 L CB 2.283 44.331 42.059 -0.018 0.000 1.323 123 L HN 0.715 nan 8.230 nan 0.000 0.425 124 M N 2.555 122.042 119.600 -0.188 0.000 2.404 124 M HA 0.535 5.015 4.480 -0.000 0.000 0.338 124 M C -1.522 174.654 176.300 -0.206 0.000 1.150 124 M CA -0.602 54.480 55.300 -0.363 0.000 1.016 124 M CB 1.673 33.906 32.600 -0.611 0.000 1.672 124 M HN 0.463 nan 8.290 nan 0.000 0.448 125 L N 5.621 126.744 121.223 -0.168 0.000 2.325 125 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 125 L C -1.215 175.590 176.870 -0.108 0.000 1.004 125 L CA -0.507 54.267 54.840 -0.109 0.000 0.823 125 L CB 1.611 43.636 42.059 -0.057 0.000 1.236 125 L HN 0.642 nan 8.230 nan 0.000 0.415 126 L N 2.699 123.860 121.223 -0.103 0.000 2.409 126 L HA 0.690 5.030 4.340 -0.000 0.000 0.272 126 L C -0.261 176.580 176.870 -0.047 0.000 0.980 126 L CA -0.376 54.419 54.840 -0.075 0.000 0.826 126 L CB 2.247 44.248 42.059 -0.097 0.000 1.268 126 L HN 0.674 nan 8.230 nan 0.000 0.407 127 G N 3.095 111.891 108.800 -0.006 0.000 2.530 127 G HA2 0.581 4.541 3.960 -0.000 0.000 0.316 127 G HA3 0.581 4.541 3.960 -0.000 0.000 0.316 127 G C -1.100 173.812 174.900 0.020 0.000 1.298 127 G CA -0.317 44.791 45.100 0.013 0.000 0.948 127 G HN 0.275 nan 8.290 nan 0.000 0.486 128 V N 1.379 121.290 119.914 -0.006 0.000 2.439 128 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 128 V C 0.895 176.971 176.094 -0.030 0.000 1.039 128 V CA -0.708 61.573 62.300 -0.032 0.000 0.913 128 V CB 1.549 33.345 31.823 -0.045 0.000 0.983 128 V HN 0.780 nan 8.190 nan 0.000 0.460 129 S N 3.301 118.952 115.700 -0.081 0.000 2.533 129 S HA 0.042 4.512 4.470 -0.000 0.000 0.282 129 S C 1.320 175.886 174.600 -0.057 0.000 1.304 129 S CA -0.390 57.779 58.200 -0.052 0.000 1.063 129 S CB 0.140 63.240 63.200 -0.165 0.000 0.881 129 S HN 0.938 nan 8.310 nan 0.000 0.493 130 N N 4.602 123.304 118.700 0.005 0.000 2.571 130 N HA -0.039 4.700 4.740 -0.000 0.000 0.189 130 N C 0.645 176.173 175.510 0.030 0.000 1.154 130 N CA 0.632 53.686 53.050 0.008 0.000 0.907 130 N CB -0.149 38.345 38.487 0.013 0.000 0.977 130 N HN 0.644 nan 8.380 nan 0.000 0.449 131 K N -0.210 120.221 120.400 0.052 0.000 2.367 131 K HA 0.187 4.506 4.320 -0.000 0.000 0.194 131 K C 0.231 176.901 176.600 0.116 0.000 1.027 131 K CA 0.097 56.466 56.287 0.136 0.000 1.075 131 K CB 0.047 32.724 32.500 0.296 0.000 0.845 131 K HN 0.409 nan 8.250 nan 0.000 0.529 132 M N 1.403 120.949 119.600 -0.089 0.000 2.088 132 M HA 0.234 4.714 4.480 -0.000 0.000 0.346 132 M C 0.088 176.385 176.300 -0.005 0.000 1.111 132 M CA -0.795 54.439 55.300 -0.110 0.000 1.017 132 M CB 0.890 33.202 32.600 -0.480 0.000 1.568 132 M HN -0.103 nan 8.290 nan 0.000 0.445 133 T N -1.130 113.469 114.554 0.073 0.000 2.785 133 T HA -0.027 4.323 4.350 -0.000 0.000 0.341 133 T C 0.544 175.261 174.700 0.029 0.000 1.093 133 T CA 0.194 62.329 62.100 0.058 0.000 1.103 133 T CB 0.369 69.285 68.868 0.081 0.000 1.011 133 T HN 0.712 nan 8.240 nan 0.000 0.549 134 D N 1.663 122.077 120.400 0.022 0.000 2.144 134 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 134 D C 2.755 179.061 176.300 0.010 0.000 0.984 134 D CA 1.946 55.953 54.000 0.011 0.000 0.834 134 D CB -0.713 40.094 40.800 0.011 0.000 0.955 134 D HN 0.749 nan 8.370 nan 0.000 0.465 135 R N 1.504 122.014 120.500 0.017 0.000 2.083 135 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 135 R C 2.174 178.469 176.300 -0.008 0.000 1.137 135 R CA 1.952 58.058 56.100 0.011 0.000 0.951 135 R CB -1.606 28.704 30.300 0.017 0.000 0.851 135 R HN 0.399 nan 8.270 nan 0.000 0.434 136 E N -0.358 119.837 120.200 -0.007 0.000 2.118 136 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 136 E C 2.352 178.931 176.600 -0.035 0.000 0.992 136 E CA 1.305 57.677 56.400 -0.047 0.000 0.804 136 E CB -0.177 29.578 29.700 0.090 0.000 0.741 136 E HN 0.588 nan 8.360 nan 0.000 0.458 137 R N 1.062 121.552 120.500 -0.017 0.000 2.070 137 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 137 R C 1.310 177.602 176.300 -0.013 0.000 1.138 137 R CA 1.909 57.996 56.100 -0.023 0.000 0.936 137 R CB -0.047 30.239 30.300 -0.024 0.000 0.839 137 R HN 0.087 nan 8.270 nan 0.000 0.429 138 D N -0.022 120.376 120.400 -0.004 0.000 2.378 138 D HA -0.061 4.579 4.640 -0.000 0.000 0.227 138 D C 1.496 177.810 176.300 0.023 0.000 1.012 138 D CA 1.210 55.216 54.000 0.009 0.000 0.905 138 D CB 0.260 41.067 40.800 0.012 0.000 0.895 138 D HN 0.435 nan 8.370 nan 0.000 0.532 139 K N 0.200 120.606 120.400 0.011 0.000 2.350 139 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 139 K C 2.019 178.608 176.600 -0.018 0.000 1.084 139 K CA 0.167 56.473 56.287 0.032 0.000 0.967 139 K CB -0.235 32.284 32.500 0.031 0.000 0.950 139 K HN 0.079 nan 8.250 nan 0.000 0.512 140 V N 0.916 120.799 119.914 -0.052 0.000 2.575 140 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 140 V C 2.510 178.593 176.094 -0.018 0.000 1.045 140 V CA 1.049 63.315 62.300 -0.057 0.000 1.065 140 V CB -0.031 31.791 31.823 -0.003 0.000 0.717 140 V HN 0.406 nan 8.190 nan 0.000 0.467 141 M N -0.121 119.474 119.600 -0.007 0.000 2.229 141 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 141 M C -0.144 176.159 176.300 0.004 0.000 1.063 141 M CA 1.646 56.943 55.300 -0.005 0.000 1.114 141 M CB -2.353 30.238 32.600 -0.015 0.000 1.387 141 M HN 0.269 nan 8.290 nan 0.000 0.420 142 P HA -0.101 nan 4.420 nan 0.000 0.215 142 P C 1.975 179.313 177.300 0.063 0.000 1.157 142 P CA 1.094 64.219 63.100 0.042 0.000 0.868 142 P CB -0.186 31.551 31.700 0.061 0.000 0.788 143 L N -1.291 119.974 121.223 0.069 0.000 2.021 143 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 143 L C 2.460 179.366 176.870 0.060 0.000 1.074 143 L CA 1.622 56.524 54.840 0.103 0.000 0.760 143 L CB -0.847 41.233 42.059 0.035 0.000 0.889 143 L HN -0.057 nan 8.230 nan 0.000 0.433 144 I N -0.523 120.054 120.570 0.010 0.000 2.252 144 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 144 I C 2.381 178.504 176.117 0.009 0.000 1.102 144 I CA 1.368 62.663 61.300 -0.007 0.000 1.385 144 I CB -0.137 37.865 38.000 0.004 0.000 1.064 144 I HN 0.180 nan 8.210 nan 0.000 0.414 145 I N 0.124 120.701 120.570 0.012 0.000 2.179 145 I HA -0.316 3.853 4.170 -0.000 0.000 0.242 145 I C 2.635 178.781 176.117 0.048 0.000 1.088 145 I CA 1.341 62.648 61.300 0.011 0.000 1.357 145 I CB -0.348 37.643 38.000 -0.014 0.000 1.051 145 I HN 0.268 nan 8.210 nan 0.000 0.409 146 Q N 1.250 121.083 119.800 0.056 0.000 2.124 146 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 146 Q C 2.105 178.083 176.000 -0.037 0.000 0.977 146 Q CA 2.019 57.874 55.803 0.087 0.000 0.850 146 Q CB -0.558 28.296 28.738 0.193 0.000 0.901 146 Q HN 0.478 nan 8.270 nan 0.000 0.429 147 G N -0.339 108.264 108.800 -0.328 0.000 2.459 147 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 147 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 147 G C 1.303 175.994 174.900 -0.348 0.000 1.183 147 G CA 0.749 45.307 45.100 -0.903 0.000 0.776 147 G HN 0.468 nan 8.290 nan 0.000 0.552 148 F N 1.546 121.342 119.950 -0.257 0.000 2.091 148 F HA -0.122 4.404 4.527 -0.000 0.000 0.299 148 F C 2.750 178.490 175.800 -0.100 0.000 1.103 148 F CA 2.269 60.180 58.000 -0.147 0.000 1.228 148 F CB -0.004 38.937 39.000 -0.099 0.000 0.984 148 F HN 0.163 nan 8.300 nan 0.000 0.477 149 K N 0.086 120.615 120.400 0.216 0.000 2.103 149 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 149 K C 1.641 178.279 176.600 0.064 0.000 1.048 149 K CA 2.090 58.463 56.287 0.144 0.000 0.930 149 K CB -0.318 32.245 32.500 0.105 0.000 0.716 149 K HN 0.206 nan 8.250 nan 0.000 0.444 150 D N 0.343 120.756 120.400 0.023 0.000 2.144 150 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 150 D C 1.768 178.062 176.300 -0.011 0.000 0.978 150 D CA 1.272 55.294 54.000 0.037 0.000 0.833 150 D CB -0.138 40.728 40.800 0.110 0.000 0.961 150 D HN 0.395 nan 8.370 nan 0.000 0.470 151 A N 0.999 123.762 122.820 -0.094 0.000 1.873 151 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 151 A C 2.313 179.844 177.584 -0.089 0.000 1.186 151 A CA 2.043 54.003 52.037 -0.128 0.000 0.616 151 A CB -0.806 18.035 19.000 -0.265 0.000 0.823 151 A HN 0.213 nan 8.150 nan 0.000 0.442 152 A N -0.401 122.368 122.820 -0.086 0.000 1.978 152 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 152 A C 2.029 179.626 177.584 0.021 0.000 1.170 152 A CA 1.930 53.958 52.037 -0.015 0.000 0.636 152 A CB -0.506 18.531 19.000 0.063 0.000 0.810 152 A HN 0.702 nan 8.150 nan 0.000 0.448 153 E N -0.496 119.720 120.200 0.025 0.000 2.072 153 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 153 E C 2.018 178.635 176.600 0.028 0.000 0.982 153 E CA 0.952 57.371 56.400 0.033 0.000 0.803 153 E CB -0.192 29.532 29.700 0.040 0.000 0.755 153 E HN 0.722 nan 8.360 nan 0.000 0.453 154 E N -0.077 120.136 120.200 0.021 0.000 2.097 154 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 154 E C 1.569 178.183 176.600 0.023 0.000 1.000 154 E CA 1.194 57.604 56.400 0.018 0.000 0.804 154 E CB -0.122 29.584 29.700 0.010 0.000 0.740 154 E HN 0.315 nan 8.360 nan 0.000 0.454 155 A N -0.206 122.637 122.820 0.038 0.000 2.238 155 A HA 0.208 4.528 4.320 -0.000 0.000 0.208 155 A C 1.514 179.140 177.584 0.070 0.000 1.177 155 A CA 0.925 53.009 52.037 0.079 0.000 0.804 155 A CB -0.366 18.708 19.000 0.123 0.000 0.823 155 A HN 0.427 nan 8.150 nan 0.000 0.482 156 G N -1.107 107.720 108.800 0.046 0.000 2.198 156 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 156 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 156 G C 0.341 175.267 174.900 0.043 0.000 1.025 156 G CA 0.969 46.094 45.100 0.041 0.000 0.769 156 G HN 1.046 nan 8.290 nan 0.000 0.507 157 T N -1.317 113.264 114.554 0.045 0.000 2.724 157 T HA 0.871 5.221 4.350 -0.000 0.000 0.274 157 T C 0.135 174.864 174.700 0.048 0.000 0.984 157 T CA 0.885 63.011 62.100 0.044 0.000 1.024 157 T CB 1.754 70.649 68.868 0.044 0.000 1.320 157 T HN 1.512 nan 8.240 nan 0.000 0.555 158 S N -0.449 115.283 115.700 0.054 0.000 2.625 158 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 158 S C -1.557 173.087 174.600 0.074 0.000 1.161 158 S CA -0.764 57.475 58.200 0.064 0.000 0.820 158 S CB 1.116 64.344 63.200 0.046 0.000 1.137 158 S HN 0.573 nan 8.310 nan 0.000 0.470 159 V N 2.100 122.060 119.914 0.076 0.000 2.370 159 V HA 0.582 4.702 4.120 -0.000 0.000 0.279 159 V C 1.003 177.104 176.094 0.012 0.000 1.029 159 V CA 0.192 62.523 62.300 0.051 0.000 0.870 159 V CB 0.773 32.611 31.823 0.025 0.000 0.984 159 V HN 1.208 nan 8.190 nan 0.000 0.451 160 T N 0.358 114.914 114.554 0.003 0.000 3.145 160 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 160 T C 0.385 175.075 174.700 -0.017 0.000 1.003 160 T CA 0.300 62.397 62.100 -0.004 0.000 0.901 160 T CB 0.350 69.220 68.868 0.003 0.000 1.112 160 T HN 1.088 nan 8.240 nan 0.000 0.535 161 G N -1.421 107.360 108.800 -0.031 0.000 2.466 161 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 161 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 161 G C -0.541 174.323 174.900 -0.062 0.000 1.460 161 G CA -0.051 45.026 45.100 -0.039 0.000 0.791 161 G HN 0.923 nan 8.290 nan 0.000 0.505 162 G N -1.247 107.515 108.800 -0.063 0.000 2.392 162 G HA2 0.639 4.598 3.960 -0.000 0.000 0.260 162 G HA3 0.639 4.598 3.960 -0.000 0.000 0.260 162 G C -1.794 173.063 174.900 -0.071 0.000 1.226 162 G CA 0.408 45.459 45.100 -0.080 0.000 0.913 162 G HN 1.273 nan 8.290 nan 0.000 0.483 163 Q N -0.727 119.024 119.800 -0.083 0.000 2.320 163 Q HA 0.688 5.028 4.340 -0.000 0.000 0.272 163 Q C -1.590 174.363 176.000 -0.078 0.000 1.023 163 Q CA -0.352 55.408 55.803 -0.071 0.000 0.855 163 Q CB 2.197 30.895 28.738 -0.067 0.000 1.367 163 Q HN 0.705 nan 8.270 nan 0.000 0.406 164 T N 2.672 117.187 114.554 -0.065 0.000 2.949 164 T HA 0.708 5.058 4.350 -0.000 0.000 0.300 164 T C -1.240 173.431 174.700 -0.049 0.000 0.988 164 T CA -0.443 61.620 62.100 -0.060 0.000 0.993 164 T CB 1.012 69.846 68.868 -0.058 0.000 0.984 164 T HN 0.388 nan 8.240 nan 0.000 0.442 165 V N 3.436 123.322 119.914 -0.047 0.000 3.007 165 V HA 0.528 4.648 4.120 -0.000 0.000 0.311 165 V C -0.677 175.399 176.094 -0.031 0.000 1.120 165 V CA -1.201 61.075 62.300 -0.041 0.000 0.980 165 V CB 2.347 34.141 31.823 -0.049 0.000 1.033 165 V HN 0.605 nan 8.190 nan 0.000 0.429 166 L N 2.894 124.101 121.223 -0.027 0.000 2.397 166 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 166 L C -0.026 176.832 176.870 -0.020 0.000 1.148 166 L CA 0.682 55.509 54.840 -0.021 0.000 0.825 166 L CB 0.734 42.782 42.059 -0.019 0.000 1.117 166 L HN 0.954 nan 8.230 nan 0.000 0.456 167 N N 2.032 120.728 118.700 -0.006 0.000 2.591 167 N HA 0.443 5.183 4.740 -0.000 0.000 0.263 167 N C -2.266 173.250 175.510 0.010 0.000 1.308 167 N CA -0.947 52.096 53.050 -0.011 0.000 0.837 167 N CB 2.265 40.763 38.487 0.019 0.000 1.548 167 N HN 0.128 nan 8.380 nan 0.000 0.493 168 P HA -0.009 nan 4.420 nan 0.000 0.219 168 P C -0.525 176.930 177.300 0.258 0.000 1.146 168 P CA 1.194 64.304 63.100 0.016 0.000 0.808 168 P CB 0.123 31.723 31.700 -0.167 0.000 0.779 169 W N -0.902 120.396 121.300 -0.005 0.000 2.576 169 W HA 0.420 5.080 4.660 -0.000 0.000 0.360 169 W C 0.297 176.846 176.519 0.050 0.000 1.109 169 W CA -1.530 55.821 57.345 0.010 0.000 1.237 169 W CB -0.079 29.293 29.460 -0.146 0.000 1.369 169 W HN -0.329 nan 8.180 nan 0.000 0.609 170 I N 2.398 123.157 120.570 0.315 0.000 2.416 170 I HA 0.143 4.313 4.170 -0.000 0.000 0.288 170 I C -0.200 176.119 176.117 0.337 0.000 1.051 170 I CA -0.297 61.132 61.300 0.215 0.000 1.375 170 I CB 0.251 38.340 38.000 0.148 0.000 1.407 170 I HN -0.193 nan 8.210 nan 0.000 0.516 171 V N 7.853 127.924 119.914 0.261 0.000 2.604 171 V HA 0.528 4.647 4.120 -0.000 0.000 0.305 171 V C -0.376 175.801 176.094 0.138 0.000 1.043 171 V CA -0.646 61.826 62.300 0.286 0.000 0.888 171 V CB 1.964 33.919 31.823 0.221 0.000 0.995 171 V HN 0.433 nan 8.190 nan 0.000 0.429 172 L N 3.966 125.264 121.223 0.124 0.000 2.439 172 L HA 0.962 5.302 4.340 -0.000 0.000 0.270 172 L C 0.354 177.297 176.870 0.122 0.000 0.972 172 L CA 0.203 55.102 54.840 0.098 0.000 0.836 172 L CB 1.897 44.021 42.059 0.107 0.000 1.255 172 L HN 0.898 nan 8.230 nan 0.000 0.404 173 G N 0.708 109.584 108.800 0.127 0.000 2.578 173 G HA2 0.827 4.787 3.960 -0.000 0.000 0.302 173 G HA3 0.827 4.787 3.960 -0.000 0.000 0.302 173 G C -0.925 174.077 174.900 0.169 0.000 1.243 173 G CA 0.055 45.259 45.100 0.173 0.000 0.843 173 G HN 0.923 nan 8.290 nan 0.000 0.486 174 G N -2.465 106.424 108.800 0.148 0.000 2.323 174 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 174 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 174 G C -2.027 172.930 174.900 0.094 0.000 1.278 174 G CA 0.409 45.584 45.100 0.125 0.000 0.860 174 G HN 1.546 nan 8.290 nan 0.000 0.504 175 V N -0.243 119.720 119.914 0.081 0.000 2.760 175 V HA 0.851 4.970 4.120 -0.000 0.000 0.309 175 V C 0.101 176.214 176.094 0.031 0.000 1.077 175 V CA -0.219 62.103 62.300 0.038 0.000 0.910 175 V CB 1.403 33.238 31.823 0.020 0.000 1.008 175 V HN 1.940 nan 8.190 nan 0.000 0.424 176 A N 2.398 125.213 122.820 -0.007 0.000 2.356 176 A HA 0.918 5.238 4.320 -0.000 0.000 0.310 176 A C -0.341 177.222 177.584 -0.036 0.000 1.075 176 A CA -0.537 51.481 52.037 -0.031 0.000 0.746 176 A CB 1.636 20.582 19.000 -0.090 0.000 1.221 176 A HN 0.774 nan 8.150 nan 0.000 0.443 177 T N 1.452 115.991 114.554 -0.024 0.000 2.928 177 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 177 T C -0.567 174.127 174.700 -0.010 0.000 1.000 177 T CA -0.336 61.753 62.100 -0.019 0.000 0.989 177 T CB 1.604 70.467 68.868 -0.009 0.000 1.005 177 T HN 0.749 nan 8.240 nan 0.000 0.442 178 T N 1.841 116.389 114.554 -0.010 0.000 2.893 178 T HA 0.607 4.957 4.350 -0.000 0.000 0.291 178 T C -1.036 173.671 174.700 0.012 0.000 1.028 178 T CA -0.462 61.645 62.100 0.011 0.000 0.995 178 T CB 1.074 69.962 68.868 0.033 0.000 1.051 178 T HN 0.343 nan 8.240 nan 0.000 0.470 179 V N 4.346 124.275 119.914 0.025 0.000 2.311 179 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 179 V C 0.061 176.192 176.094 0.062 0.000 1.022 179 V CA -0.756 61.562 62.300 0.031 0.000 0.830 179 V CB 0.373 32.209 31.823 0.021 0.000 1.012 179 V HN 0.993 nan 8.190 nan 0.000 0.452 180 C N 4.603 123.959 119.300 0.094 0.000 2.376 180 C HA 0.477 4.937 4.460 -0.000 0.000 0.335 180 C C 0.551 175.660 174.990 0.197 0.000 1.229 180 C CA -0.785 58.338 59.018 0.175 0.000 1.867 180 C CB 1.184 29.107 27.740 0.304 0.000 2.319 180 C HN 0.809 nan 8.230 nan 0.000 0.515 181 Q N 2.512 122.402 119.800 0.151 0.000 2.340 181 Q HA 0.125 4.465 4.340 -0.000 0.000 0.249 181 Q C -1.493 174.572 176.000 0.109 0.000 0.957 181 Q CA -0.993 54.877 55.803 0.112 0.000 0.882 181 Q CB 0.767 29.533 28.738 0.047 0.000 1.235 181 Q HN 0.463 nan 8.270 nan 0.000 0.439 182 P HA -0.249 nan 4.420 nan 0.000 0.217 182 P C 0.260 177.270 177.300 -0.483 0.000 1.151 182 P CA 1.655 64.668 63.100 -0.146 0.000 0.849 182 P CB 0.016 31.680 31.700 -0.061 0.000 0.787 183 N N -1.401 117.146 118.700 -0.255 0.000 2.268 183 N HA 0.037 4.777 4.740 -0.000 0.000 0.204 183 N C 1.088 176.517 175.510 -0.136 0.000 1.124 183 N CA -0.119 52.794 53.050 -0.230 0.000 0.838 183 N CB -0.129 38.282 38.487 -0.126 0.000 0.994 183 N HN 0.179 nan 8.380 nan 0.000 0.489 184 E N 0.409 120.553 120.200 -0.093 0.000 2.285 184 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 184 E C -0.203 176.589 176.600 0.320 0.000 0.997 184 E CA 0.653 57.105 56.400 0.086 0.000 0.845 184 E CB 0.108 29.907 29.700 0.164 0.000 0.782 184 E HN 0.517 nan 8.360 nan 0.000 0.491 185 F N -1.069 119.007 119.950 0.210 0.000 2.598 185 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 185 F C -0.546 175.320 175.800 0.109 0.000 1.057 185 F CA -1.462 56.631 58.000 0.156 0.000 0.957 185 F CB 0.939 39.993 39.000 0.091 0.000 1.278 185 F HN -0.360 nan 8.300 nan 0.000 0.484 186 I N 3.660 124.371 120.570 0.234 0.000 2.439 186 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 186 I C -0.630 175.602 176.117 0.191 0.000 1.023 186 I CA -0.753 60.608 61.300 0.101 0.000 1.100 186 I CB 1.633 39.608 38.000 -0.043 0.000 1.238 186 I HN 0.487 nan 8.210 nan 0.000 0.445 187 M N 7.977 127.706 119.600 0.216 0.000 2.269 187 M HA 0.126 4.606 4.480 -0.000 0.000 0.350 187 M C -1.919 174.453 176.300 0.119 0.000 1.429 187 M CA -1.487 53.925 55.300 0.188 0.000 1.063 187 M CB -0.170 32.533 32.600 0.173 0.000 1.841 187 M HN 0.205 nan 8.290 nan 0.000 0.455 188 P HA 0.110 nan 4.420 nan 0.000 0.237 188 P C -0.575 176.786 177.300 0.102 0.000 1.723 188 P CA 0.182 63.342 63.100 0.100 0.000 0.882 188 P CB -0.607 31.149 31.700 0.093 0.000 1.810 189 D N -2.817 117.636 120.400 0.088 0.000 2.539 189 D HA 0.029 4.669 4.640 -0.000 0.000 0.232 189 D C 0.518 176.849 176.300 0.052 0.000 1.256 189 D CA -0.100 53.942 54.000 0.071 0.000 0.810 189 D CB -0.800 40.033 40.800 0.054 0.000 1.090 189 D HN -0.108 nan 8.370 nan 0.000 0.519 190 N N 0.697 119.427 118.700 0.049 0.000 2.467 190 N HA 0.379 5.119 4.740 -0.000 0.000 0.278 190 N C -0.710 174.776 175.510 -0.041 0.000 1.306 190 N CA -0.276 52.756 53.050 -0.030 0.000 0.905 190 N CB 0.428 38.864 38.487 -0.086 0.000 1.236 190 N HN 0.287 nan 8.380 nan 0.000 0.509 191 A N 0.068 122.944 122.820 0.094 0.000 2.371 191 A HA 0.552 4.871 4.320 -0.000 0.000 0.257 191 A C 0.082 177.739 177.584 0.122 0.000 1.089 191 A CA -0.291 51.855 52.037 0.182 0.000 0.794 191 A CB 0.382 19.561 19.000 0.299 0.000 1.029 191 A HN 0.325 nan 8.150 nan 0.000 0.488 192 V N -1.211 118.801 119.914 0.163 0.000 3.007 192 V HA 0.719 4.839 4.120 -0.000 0.000 0.311 192 V C -3.123 173.045 176.094 0.123 0.000 1.120 192 V CA -2.811 59.554 62.300 0.108 0.000 0.980 192 V CB 1.641 33.508 31.823 0.074 0.000 1.033 192 V HN 0.655 nan 8.190 nan 0.000 0.429 193 P HA 0.334 nan 4.420 nan 0.000 0.264 193 P C 1.033 178.379 177.300 0.076 0.000 1.183 193 P CA 2.041 65.191 63.100 0.084 0.000 0.763 193 P CB 0.758 32.494 31.700 0.060 0.000 0.807 194 G N 1.843 110.685 108.800 0.069 0.000 2.268 194 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.240 194 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.240 194 G C 0.145 175.071 174.900 0.043 0.000 1.010 194 G CA -0.168 44.962 45.100 0.051 0.000 0.618 194 G HN 0.507 nan 8.290 nan 0.000 0.516 195 D N 0.708 121.147 120.400 0.064 0.000 2.419 195 D HA 0.446 5.086 4.640 -0.000 0.000 0.236 195 D C 1.113 177.409 176.300 -0.007 0.000 1.165 195 D CA 0.930 54.947 54.000 0.028 0.000 0.882 195 D CB 1.511 42.354 40.800 0.073 0.000 1.201 195 D HN 1.012 nan 8.370 nan 0.000 0.443 196 V N -1.343 118.535 119.914 -0.059 0.000 3.166 196 V HA 0.643 4.762 4.120 -0.000 0.000 0.317 196 V C -0.318 175.699 176.094 -0.128 0.000 1.136 196 V CA -1.051 61.207 62.300 -0.069 0.000 1.035 196 V CB 1.574 33.361 31.823 -0.060 0.000 1.110 196 V HN 0.310 nan 8.190 nan 0.000 0.450 197 L N 1.576 122.728 121.223 -0.119 0.000 2.319 197 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 197 L C -0.757 176.055 176.870 -0.097 0.000 1.005 197 L CA -0.647 54.095 54.840 -0.163 0.000 0.828 197 L CB 1.759 43.702 42.059 -0.193 0.000 1.227 197 L HN 0.477 nan 8.230 nan 0.000 0.415 198 V N 4.184 124.023 119.914 -0.125 0.000 2.472 198 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 198 V C -0.234 175.862 176.094 0.004 0.000 1.037 198 V CA -0.570 61.698 62.300 -0.054 0.000 0.908 198 V CB 2.229 33.968 31.823 -0.139 0.000 0.985 198 V HN 0.450 nan 8.190 nan 0.000 0.454 199 L N 4.536 125.834 121.223 0.125 0.000 2.322 199 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 199 L C 1.051 178.102 176.870 0.301 0.000 1.014 199 L CA 0.429 55.369 54.840 0.168 0.000 0.815 199 L CB 2.074 44.222 42.059 0.148 0.000 1.247 199 L HN 0.796 nan 8.230 nan 0.000 0.421 200 T N -0.112 114.582 114.554 0.234 0.000 3.069 200 T HA 0.372 4.722 4.350 -0.000 0.000 0.252 200 T C 0.452 175.314 174.700 0.270 0.000 1.053 200 T CA 0.028 62.272 62.100 0.240 0.000 0.964 200 T CB -0.153 68.821 68.868 0.177 0.000 1.005 200 T HN 0.529 nan 8.240 nan 0.000 0.532 201 K N 1.453 122.028 120.400 0.291 0.000 2.532 201 K HA 0.505 4.825 4.320 -0.000 0.000 0.265 201 K C -3.248 173.425 176.600 0.121 0.000 0.948 201 K CA -2.227 54.206 56.287 0.245 0.000 0.842 201 K CB 2.406 34.958 32.500 0.086 0.000 1.392 201 K HN -0.084 nan 8.250 nan 0.000 0.436 202 P HA 0.239 nan 4.420 nan 0.000 0.277 202 P C -0.629 176.590 177.300 -0.135 0.000 1.240 202 P CA -0.441 62.514 63.100 -0.242 0.000 0.798 202 P CB 0.617 32.162 31.700 -0.258 0.000 0.979 203 L N 0.168 121.296 121.223 -0.159 0.000 2.469 203 L HA 0.609 4.949 4.340 -0.000 0.000 0.253 203 L C 1.602 178.414 176.870 -0.097 0.000 1.143 203 L CA 0.078 54.858 54.840 -0.100 0.000 0.804 203 L CB -0.091 41.917 42.059 -0.086 0.000 1.214 203 L HN 0.751 nan 8.230 nan 0.000 0.476 204 G N -0.918 107.833 108.800 -0.082 0.000 2.138 204 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.193 204 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.193 204 G C 0.778 175.611 174.900 -0.112 0.000 0.998 204 G CA 0.386 45.422 45.100 -0.107 0.000 0.668 204 G HN 0.769 nan 8.290 nan 0.000 0.516 205 T N -2.268 112.238 114.554 -0.081 0.000 2.849 205 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 205 T C 1.924 176.575 174.700 -0.083 0.000 1.066 205 T CA 2.082 64.138 62.100 -0.073 0.000 1.130 205 T CB -0.046 68.786 68.868 -0.059 0.000 0.864 205 T HN 0.427 nan 8.240 nan 0.000 0.481 206 Q N 0.544 120.292 119.800 -0.087 0.000 2.378 206 Q HA 0.119 4.459 4.340 -0.000 0.000 0.205 206 Q C 2.038 177.924 176.000 -0.190 0.000 0.954 206 Q CA 0.687 56.451 55.803 -0.065 0.000 0.901 206 Q CB -0.282 28.477 28.738 0.036 0.000 0.981 206 Q HN 0.549 nan 8.270 nan 0.000 0.483 207 V N -0.039 119.657 119.914 -0.362 0.000 2.379 207 V HA -0.079 4.040 4.120 -0.000 0.000 0.243 207 V C 2.205 178.112 176.094 -0.313 0.000 1.035 207 V CA 1.441 63.381 62.300 -0.600 0.000 1.035 207 V CB -1.175 30.278 31.823 -0.615 0.000 0.673 207 V HN 0.437 nan 8.190 nan 0.000 0.457 208 A N 0.949 123.670 122.820 -0.166 0.000 1.883 208 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 208 A C 2.451 180.055 177.584 0.034 0.000 1.186 208 A CA 2.462 54.477 52.037 -0.037 0.000 0.624 208 A CB -0.879 18.119 19.000 -0.003 0.000 0.822 208 A HN 0.642 nan 8.150 nan 0.000 0.444 209 V N -2.178 117.742 119.914 0.009 0.000 2.358 209 V HA -0.038 4.082 4.120 -0.000 0.000 0.246 209 V C 2.509 178.565 176.094 -0.062 0.000 1.047 209 V CA 1.931 64.272 62.300 0.068 0.000 1.035 209 V CB -1.445 30.402 31.823 0.040 0.000 0.658 209 V HN 0.572 nan 8.190 nan 0.000 0.452 210 A N 1.516 124.207 122.820 -0.215 0.000 1.865 210 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 210 A C 2.525 179.711 177.584 -0.663 0.000 1.191 210 A CA 3.287 55.012 52.037 -0.520 0.000 0.623 210 A CB -1.328 17.291 19.000 -0.637 0.000 0.826 210 A HN 1.375 nan 8.150 nan 0.000 0.444 211 V N -3.326 116.347 119.914 -0.403 0.000 2.720 211 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 211 V C 2.144 178.251 176.094 0.020 0.000 1.082 211 V CA 2.475 64.722 62.300 -0.088 0.000 1.101 211 V CB -1.242 30.628 31.823 0.078 0.000 0.693 211 V HN 0.708 nan 8.190 nan 0.000 0.479 212 H N 0.141 119.123 119.070 -0.147 0.000 2.529 212 H HA 0.063 4.618 4.556 -0.000 0.000 0.277 212 H C 2.162 177.362 175.328 -0.213 0.000 0.999 212 H CA 1.703 57.597 56.048 -0.257 0.000 1.256 212 H CB 0.366 29.765 29.762 -0.605 0.000 1.402 212 H HN 0.595 nan 8.280 nan 0.000 0.566 213 Q N -1.104 118.647 119.800 -0.083 0.000 2.354 213 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 213 Q C 1.392 177.472 176.000 0.133 0.000 0.933 213 Q CA 0.209 55.990 55.803 -0.037 0.000 0.901 213 Q CB 0.317 29.017 28.738 -0.064 0.000 1.007 213 Q HN 0.433 nan 8.270 nan 0.000 0.495 214 W N 0.447 121.759 121.300 0.019 0.000 2.905 214 W HA 0.122 4.782 4.660 -0.000 0.000 0.251 214 W C 1.407 177.965 176.519 0.065 0.000 1.305 214 W CA 0.037 57.429 57.345 0.079 0.000 1.465 214 W CB -0.332 29.230 29.460 0.170 0.000 1.122 214 W HN 0.157 nan 8.180 nan 0.000 0.659 215 L N 0.120 121.387 121.223 0.073 0.000 2.042 215 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 215 L C 1.495 178.237 176.870 -0.213 0.000 1.076 215 L CA 1.393 56.049 54.840 -0.306 0.000 0.749 215 L CB -0.623 41.122 42.059 -0.523 0.000 0.893 215 L HN -0.230 nan 8.230 nan 0.000 0.432 216 D N -0.121 120.219 120.400 -0.100 0.000 2.336 216 D HA 0.189 4.829 4.640 -0.000 0.000 0.229 216 D C 0.348 176.643 176.300 -0.008 0.000 1.061 216 D CA 0.613 54.568 54.000 -0.076 0.000 0.875 216 D CB 0.213 40.971 40.800 -0.070 0.000 0.904 216 D HN 0.277 nan 8.370 nan 0.000 0.525 217 I N 1.897 122.500 120.570 0.055 0.000 2.420 217 I HA 0.136 4.306 4.170 -0.000 0.000 0.282 217 I C -1.494 174.665 176.117 0.070 0.000 1.019 217 I CA -1.959 59.373 61.300 0.055 0.000 1.130 217 I CB 2.531 40.568 38.000 0.062 0.000 1.262 217 I HN -0.325 nan 8.210 nan 0.000 0.454 218 P HA -0.210 nan 4.420 nan 0.000 0.216 218 P C 1.282 178.612 177.300 0.050 0.000 1.153 218 P CA 1.834 64.978 63.100 0.074 0.000 0.858 218 P CB 0.298 32.019 31.700 0.035 0.000 0.789 219 E N 1.151 121.342 120.200 -0.015 0.000 2.152 219 E HA -0.142 4.207 4.350 -0.000 0.000 0.192 219 E C 2.046 178.566 176.600 -0.133 0.000 0.983 219 E CA 1.062 57.422 56.400 -0.066 0.000 0.818 219 E CB -0.821 28.830 29.700 -0.083 0.000 0.758 219 E HN 0.244 nan 8.360 nan 0.000 0.467 220 K N -0.917 119.374 120.400 -0.183 0.000 2.098 220 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 220 K C 2.050 178.575 176.600 -0.126 0.000 1.051 220 K CA 0.617 56.679 56.287 -0.375 0.000 0.957 220 K CB -0.340 31.652 32.500 -0.846 0.000 0.738 220 K HN 0.698 nan 8.250 nan 0.000 0.447 221 W N 2.866 124.101 121.300 -0.109 0.000 2.355 221 W HA -0.213 4.447 4.660 -0.000 0.000 0.309 221 W C 1.180 177.680 176.519 -0.031 0.000 1.206 221 W CA 1.206 58.540 57.345 -0.019 0.000 1.284 221 W CB -0.141 29.319 29.460 0.001 0.000 1.145 221 W HN 0.122 nan 8.180 nan 0.000 0.502 222 N N 1.108 119.769 118.700 -0.065 0.000 2.184 222 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 222 N C 1.669 177.039 175.510 -0.232 0.000 1.011 222 N CA 2.205 55.163 53.050 -0.154 0.000 0.867 222 N CB -0.599 37.856 38.487 -0.053 0.000 0.993 222 N HN 0.429 nan 8.380 nan 0.000 0.433 223 K N 1.142 121.408 120.400 -0.223 0.000 2.078 223 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 223 K C 2.075 178.541 176.600 -0.224 0.000 1.043 223 K CA 0.567 56.736 56.287 -0.197 0.000 0.960 223 K CB -0.136 32.263 32.500 -0.170 0.000 0.761 223 K HN 0.203 nan 8.250 nan 0.000 0.448 224 I N -0.782 119.646 120.570 -0.236 0.000 2.567 224 I HA -0.135 4.035 4.170 -0.000 0.000 0.257 224 I C 2.197 178.068 176.117 -0.411 0.000 1.184 224 I CA 1.170 62.352 61.300 -0.197 0.000 1.451 224 I CB -0.383 37.614 38.000 -0.006 0.000 1.089 224 I HN 0.132 nan 8.210 nan 0.000 0.441 225 K N 2.024 121.980 120.400 -0.740 0.000 2.286 225 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 225 K C 1.993 178.364 176.600 -0.381 0.000 1.045 225 K CA 1.679 57.453 56.287 -0.855 0.000 0.935 225 K CB -0.300 31.631 32.500 -0.949 0.000 0.737 225 K HN 0.566 nan 8.250 nan 0.000 0.460 226 L N 0.400 121.465 121.223 -0.263 0.000 2.650 226 L HA 0.087 4.427 4.340 -0.000 0.000 0.235 226 L C 1.555 178.364 176.870 -0.101 0.000 1.149 226 L CA 0.804 55.556 54.840 -0.147 0.000 0.887 226 L CB -0.195 41.797 42.059 -0.113 0.000 1.021 226 L HN 0.108 nan 8.230 nan 0.000 0.441 227 V N -2.439 117.407 119.914 -0.113 0.000 3.221 227 V HA 0.401 4.521 4.120 -0.000 0.000 0.254 227 V C 0.362 176.437 176.094 -0.031 0.000 1.586 227 V CA 0.701 62.967 62.300 -0.056 0.000 1.074 227 V CB 1.298 33.100 31.823 -0.035 0.000 0.912 227 V HN 0.363 nan 8.190 nan 0.000 0.426 228 V N 0.239 120.125 119.914 -0.048 0.000 3.204 228 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 228 V C -0.461 175.678 176.094 0.074 0.000 1.328 228 V CA 0.341 62.657 62.300 0.026 0.000 1.035 228 V CB 2.541 34.405 31.823 0.069 0.000 1.095 228 V HN 0.469 nan 8.190 nan 0.000 0.442 229 T N 0.809 115.453 114.554 0.150 0.000 2.897 229 T HA 0.332 4.682 4.350 -0.000 0.000 0.278 229 T C 0.888 175.799 174.700 0.352 0.000 0.981 229 T CA 0.582 62.829 62.100 0.245 0.000 0.973 229 T CB 1.341 70.302 68.868 0.156 0.000 1.092 229 T HN 0.904 nan 8.240 nan 0.000 0.543 230 Q N 0.292 120.278 119.800 0.309 0.000 2.061 230 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 230 Q C 2.486 178.536 176.000 0.084 0.000 0.984 230 Q CA 2.332 58.199 55.803 0.106 0.000 0.846 230 Q CB -0.861 27.857 28.738 -0.034 0.000 0.902 230 Q HN 0.934 nan 8.270 nan 0.000 0.421 231 E N 0.940 121.195 120.200 0.093 0.000 2.077 231 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 231 E C 1.534 178.196 176.600 0.103 0.000 0.989 231 E CA 1.522 57.973 56.400 0.084 0.000 0.800 231 E CB -0.926 28.817 29.700 0.071 0.000 0.746 231 E HN 0.591 nan 8.360 nan 0.000 0.452 232 D N -0.204 120.264 120.400 0.113 0.000 2.149 232 D HA -0.102 4.537 4.640 -0.000 0.000 0.198 232 D C 1.988 178.369 176.300 0.135 0.000 0.990 232 D CA 1.415 55.482 54.000 0.112 0.000 0.839 232 D CB -0.030 40.834 40.800 0.106 0.000 0.948 232 D HN 0.352 nan 8.370 nan 0.000 0.460 233 V N 0.377 120.390 119.914 0.164 0.000 2.379 233 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 233 V C 2.315 178.558 176.094 0.248 0.000 1.044 233 V CA 1.400 63.813 62.300 0.189 0.000 1.036 233 V CB -0.452 31.486 31.823 0.192 0.000 0.664 233 V HN 0.098 nan 8.190 nan 0.000 0.453 234 E N 0.752 121.075 120.200 0.206 0.000 2.097 234 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 234 E C 1.978 178.731 176.600 0.255 0.000 1.000 234 E CA 1.746 58.313 56.400 0.277 0.000 0.804 234 E CB -0.444 29.361 29.700 0.175 0.000 0.740 234 E HN 0.556 nan 8.360 nan 0.000 0.454 235 L N -0.449 120.879 121.223 0.175 0.000 2.044 235 L HA -0.055 4.284 4.340 -0.000 0.000 0.205 235 L C 2.483 179.425 176.870 0.120 0.000 1.075 235 L CA 1.187 56.104 54.840 0.129 0.000 0.747 235 L CB -0.500 41.617 42.059 0.096 0.000 0.903 235 L HN 0.239 nan 8.230 nan 0.000 0.435 236 A N -1.253 121.644 122.820 0.129 0.000 2.015 236 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 236 A C 2.123 179.770 177.584 0.105 0.000 1.163 236 A CA 1.270 53.364 52.037 0.094 0.000 0.646 236 A CB -0.722 18.327 19.000 0.082 0.000 0.806 236 A HN 0.495 nan 8.150 nan 0.000 0.448 237 Y N 0.296 120.602 120.300 0.009 0.000 2.153 237 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 237 Y C 2.510 178.360 175.900 -0.083 0.000 1.127 237 Y CA 2.084 60.141 58.100 -0.071 0.000 1.131 237 Y CB -0.267 38.091 38.460 -0.170 0.000 0.995 237 Y HN 0.286 nan 8.280 nan 0.000 0.505 238 Q N 0.307 120.088 119.800 -0.031 0.000 2.084 238 Q HA -0.230 4.109 4.340 -0.000 0.000 0.202 238 Q C 2.167 178.106 176.000 -0.103 0.000 0.978 238 Q CA 1.922 57.655 55.803 -0.117 0.000 0.844 238 Q CB -0.390 28.361 28.738 0.021 0.000 0.898 238 Q HN 0.557 nan 8.270 nan 0.000 0.426 239 E N 0.740 120.918 120.200 -0.037 0.000 2.031 239 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 239 E C 1.863 178.429 176.600 -0.056 0.000 0.994 239 E CA 1.504 57.891 56.400 -0.021 0.000 0.800 239 E CB -0.347 29.362 29.700 0.014 0.000 0.752 239 E HN 0.282 nan 8.360 nan 0.000 0.447 240 A N 0.746 123.518 122.820 -0.079 0.000 1.917 240 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 240 A C 2.381 179.875 177.584 -0.150 0.000 1.182 240 A CA 2.250 54.225 52.037 -0.102 0.000 0.633 240 A CB -0.818 18.125 19.000 -0.095 0.000 0.819 240 A HN 0.515 nan 8.150 nan 0.000 0.448 241 M N -0.774 118.677 119.600 -0.248 0.000 2.080 241 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 241 M C 2.176 178.390 176.300 -0.143 0.000 1.068 241 M CA 2.380 57.525 55.300 -0.259 0.000 1.109 241 M CB -0.289 32.064 32.600 -0.411 0.000 1.342 241 M HN 0.510 nan 8.290 nan 0.000 0.405 242 M N -0.165 119.374 119.600 -0.103 0.000 2.132 242 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 242 M C 1.533 177.801 176.300 -0.053 0.000 1.065 242 M CA 1.371 56.640 55.300 -0.051 0.000 1.122 242 M CB -0.950 31.642 32.600 -0.013 0.000 1.365 242 M HN 0.267 nan 8.290 nan 0.000 0.411 243 N N 0.867 119.534 118.700 -0.054 0.000 2.120 243 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 243 N C 1.628 177.092 175.510 -0.076 0.000 1.024 243 N CA 1.401 54.416 53.050 -0.059 0.000 0.852 243 N CB -0.319 38.150 38.487 -0.030 0.000 1.003 243 N HN 0.420 nan 8.380 nan 0.000 0.424 244 M N -0.333 119.219 119.600 -0.080 0.000 2.394 244 M HA 0.080 4.560 4.480 -0.000 0.000 0.264 244 M C 1.491 177.739 176.300 -0.087 0.000 1.073 244 M CA 0.703 55.954 55.300 -0.082 0.000 1.111 244 M CB 0.041 32.587 32.600 -0.091 0.000 1.401 244 M HN 0.101 nan 8.290 nan 0.000 0.448 245 A N -0.034 122.735 122.820 -0.084 0.000 2.275 245 A HA 0.087 4.407 4.320 -0.000 0.000 0.212 245 A C 1.015 178.555 177.584 -0.074 0.000 1.201 245 A CA -0.133 51.856 52.037 -0.081 0.000 0.843 245 A CB -0.176 18.789 19.000 -0.059 0.000 0.873 245 A HN 0.312 nan 8.150 nan 0.000 0.492 246 R N 1.098 121.545 120.500 -0.088 0.000 2.265 246 R HA 0.424 4.764 4.340 -0.000 0.000 0.314 246 R C -0.701 175.544 176.300 -0.092 0.000 1.053 246 R CA -0.364 55.665 56.100 -0.118 0.000 0.931 246 R CB 0.251 30.420 30.300 -0.218 0.000 1.024 246 R HN 0.364 nan 8.270 nan 0.000 0.457 247 L N 3.938 125.117 121.223 -0.073 0.000 2.473 247 L HA 0.056 4.396 4.340 -0.000 0.000 0.268 247 L C 1.050 177.871 176.870 -0.082 0.000 1.215 247 L CA 0.307 55.134 54.840 -0.022 0.000 0.823 247 L CB 0.398 42.442 42.059 -0.025 0.000 1.099 247 L HN 0.743 nan 8.230 nan 0.000 0.483 248 N N 0.195 118.886 118.700 -0.015 0.000 2.314 248 N HA 0.028 4.767 4.740 -0.000 0.000 0.200 248 N C 1.535 176.777 175.510 -0.447 0.000 1.135 248 N CA -0.222 52.775 53.050 -0.088 0.000 0.835 248 N CB 0.285 38.857 38.487 0.142 0.000 0.989 248 N HN 0.468 nan 8.380 nan 0.000 0.478 249 R N 0.589 120.549 120.500 -0.900 0.000 2.081 249 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 249 R C 1.469 177.525 176.300 -0.406 0.000 1.131 249 R CA 1.518 56.975 56.100 -1.071 0.000 0.960 249 R CB -0.145 29.659 30.300 -0.827 0.000 0.856 249 R HN 0.106 nan 8.270 nan 0.000 0.436 250 T N 0.654 115.057 114.554 -0.251 0.000 2.708 250 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 250 T C 1.798 176.452 174.700 -0.077 0.000 1.037 250 T CA 1.432 63.454 62.100 -0.130 0.000 1.146 250 T CB -0.339 68.470 68.868 -0.098 0.000 0.865 250 T HN 0.472 nan 8.240 nan 0.000 0.435 251 A N 1.484 124.276 122.820 -0.047 0.000 1.917 251 A HA 0.020 4.339 4.320 -0.000 0.000 0.219 251 A C 2.629 180.316 177.584 0.172 0.000 1.182 251 A CA 2.082 54.190 52.037 0.119 0.000 0.633 251 A CB -1.155 17.948 19.000 0.171 0.000 0.819 251 A HN 0.528 nan 8.150 nan 0.000 0.448 252 A N -0.565 122.282 122.820 0.045 0.000 1.877 252 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 252 A C 2.464 180.124 177.584 0.127 0.000 1.186 252 A CA 2.019 54.106 52.037 0.084 0.000 0.620 252 A CB -1.479 17.555 19.000 0.056 0.000 0.822 252 A HN 0.821 nan 8.150 nan 0.000 0.443 253 G N -0.528 108.326 108.800 0.089 0.000 2.432 253 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 253 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 253 G C 1.484 176.473 174.900 0.148 0.000 1.135 253 G CA 0.982 46.161 45.100 0.133 0.000 0.767 253 G HN 0.436 nan 8.290 nan 0.000 0.550 254 L N -0.426 120.891 121.223 0.157 0.000 2.240 254 L HA 0.126 4.465 4.340 -0.000 0.000 0.211 254 L C 2.915 180.040 176.870 0.425 0.000 1.106 254 L CA 0.239 55.228 54.840 0.249 0.000 0.793 254 L CB -0.263 41.877 42.059 0.136 0.000 0.927 254 L HN 0.220 nan 8.230 nan 0.000 0.446 255 M N -0.852 118.953 119.600 0.342 0.000 2.144 255 M HA -0.270 4.210 4.480 -0.000 0.000 0.260 255 M C 2.056 178.370 176.300 0.022 0.000 1.067 255 M CA 1.926 57.304 55.300 0.130 0.000 1.095 255 M CB -0.402 32.189 32.600 -0.014 0.000 1.365 255 M HN 0.294 nan 8.290 nan 0.000 0.406 256 H N -1.517 117.596 119.070 0.072 0.000 2.372 256 H HA -0.042 4.513 4.556 -0.000 0.000 0.301 256 H C 2.123 177.414 175.328 -0.062 0.000 1.065 256 H CA 1.777 57.829 56.048 0.007 0.000 1.364 256 H CB -0.040 29.715 29.762 -0.012 0.000 1.406 256 H HN 0.273 nan 8.280 nan 0.000 0.521 257 T N 0.059 114.599 114.554 -0.024 0.000 2.821 257 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 257 T C 0.435 174.822 174.700 -0.521 0.000 1.046 257 T CA 1.099 62.971 62.100 -0.378 0.000 1.139 257 T CB -0.111 68.344 68.868 -0.689 0.000 0.871 257 T HN 0.186 nan 8.240 nan 0.000 0.454 258 F N 1.091 121.109 119.950 0.114 0.000 2.772 258 F HA 0.376 4.903 4.527 -0.000 0.000 0.302 258 F C 0.395 176.200 175.800 0.009 0.000 1.136 258 F CA -1.266 56.782 58.000 0.080 0.000 1.322 258 F CB -1.040 38.051 39.000 0.153 0.000 0.967 258 F HN 0.024 nan 8.300 nan 0.000 0.513 259 N N 0.400 119.161 118.700 0.102 0.000 2.727 259 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 259 N C 0.025 175.521 175.510 -0.024 0.000 1.040 259 N CA 0.288 53.372 53.050 0.058 0.000 0.712 259 N CB -0.876 37.651 38.487 0.068 0.000 0.912 259 N HN 0.368 nan 8.380 nan 0.000 0.545 260 A N -0.495 122.309 122.820 -0.026 0.000 2.498 260 A HA 0.118 4.437 4.320 -0.000 0.000 0.239 260 A C 0.868 178.472 177.584 0.033 0.000 1.068 260 A CA 0.377 52.358 52.037 -0.095 0.000 0.766 260 A CB 0.265 19.208 19.000 -0.094 0.000 1.003 260 A HN 0.634 nan 8.150 nan 0.000 0.497 261 H N 0.632 119.685 119.070 -0.029 0.000 2.582 261 H HA 0.458 5.014 4.556 -0.000 0.000 0.269 261 H C 0.486 175.821 175.328 0.012 0.000 0.962 261 H CA 0.470 56.517 56.048 -0.001 0.000 1.230 261 H CB 0.532 30.302 29.762 0.013 0.000 1.445 261 H HN 0.888 nan 8.280 nan 0.000 0.528 262 A N 0.622 123.508 122.820 0.110 0.000 2.585 262 A HA 0.626 4.945 4.320 -0.000 0.000 0.299 262 A C -1.703 175.897 177.584 0.026 0.000 1.047 262 A CA -0.097 51.990 52.037 0.085 0.000 0.723 262 A CB 0.527 19.609 19.000 0.137 0.000 1.275 262 A HN 0.231 nan 8.150 nan 0.000 0.408 263 A N 0.511 123.352 122.820 0.035 0.000 2.539 263 A HA 0.999 5.319 4.320 -0.000 0.000 0.296 263 A C -0.383 177.226 177.584 0.041 0.000 1.073 263 A CA 0.030 52.074 52.037 0.012 0.000 0.700 263 A CB 1.707 20.705 19.000 -0.005 0.000 1.296 263 A HN 2.012 nan 8.150 nan 0.000 0.405 264 T N 0.046 114.620 114.554 0.033 0.000 2.883 264 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 264 T C -1.843 172.850 174.700 -0.011 0.000 1.117 264 T CA -0.359 61.759 62.100 0.030 0.000 1.006 264 T CB 1.373 70.288 68.868 0.078 0.000 1.191 264 T HN 0.907 nan 8.240 nan 0.000 0.508 265 D N 1.991 122.347 120.400 -0.073 0.000 2.228 265 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 265 D C -0.361 175.792 176.300 -0.245 0.000 0.995 265 D CA -0.706 53.228 54.000 -0.110 0.000 0.903 265 D CB 0.750 41.495 40.800 -0.091 0.000 1.205 265 D HN 0.299 nan 8.370 nan 0.000 0.459 266 I N 2.078 122.558 120.570 -0.150 0.000 2.281 266 I HA 0.212 4.381 4.170 -0.000 0.000 0.293 266 I C 1.050 177.091 176.117 -0.126 0.000 1.085 266 I CA -0.313 60.921 61.300 -0.110 0.000 1.257 266 I CB -0.432 37.573 38.000 0.009 0.000 1.430 266 I HN 0.646 nan 8.210 nan 0.000 0.489 267 T N 1.381 115.813 114.554 -0.203 0.000 2.512 267 T HA 0.384 4.734 4.350 -0.000 0.000 0.211 267 T C 1.467 176.210 174.700 0.072 0.000 0.767 267 T CA 0.259 62.297 62.100 -0.104 0.000 1.287 267 T CB 0.145 68.888 68.868 -0.208 0.000 1.656 267 T HN 0.379 nan 8.240 nan 0.000 0.479 268 G N 0.252 109.022 108.800 -0.050 0.000 2.485 268 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.221 268 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.221 268 G C 0.691 175.523 174.900 -0.113 0.000 1.115 268 G CA 0.675 45.663 45.100 -0.186 0.000 0.751 268 G HN 0.503 nan 8.290 nan 0.000 0.567 269 F N 1.053 121.057 119.950 0.090 0.000 2.664 269 F HA 0.447 4.974 4.527 -0.000 0.000 0.303 269 F C 1.544 177.292 175.800 -0.087 0.000 1.092 269 F CA -0.493 57.410 58.000 -0.162 0.000 1.305 269 F CB -0.128 38.576 39.000 -0.493 0.000 1.054 269 F HN 0.354 nan 8.300 nan 0.000 0.565 270 G N 0.902 109.835 108.800 0.222 0.000 2.757 270 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.638 270 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.638 270 G C 0.602 175.625 174.900 0.205 0.000 1.344 270 G CA -0.260 44.947 45.100 0.179 0.000 0.855 270 G HN 0.195 nan 8.290 nan 0.000 0.537 271 I N -0.307 120.343 120.570 0.132 0.000 2.226 271 I HA -0.006 4.164 4.170 -0.000 0.000 0.245 271 I C 2.413 178.606 176.117 0.125 0.000 1.100 271 I CA 2.646 64.017 61.300 0.118 0.000 1.374 271 I CB -0.316 37.719 38.000 0.059 0.000 1.057 271 I HN 0.725 nan 8.210 nan 0.000 0.413 272 L N 0.616 121.897 121.223 0.097 0.000 2.068 272 L HA 0.178 4.518 4.340 -0.000 0.000 0.204 272 L C 2.434 179.342 176.870 0.065 0.000 1.076 272 L CA 1.994 56.883 54.840 0.082 0.000 0.753 272 L CB -1.560 40.536 42.059 0.062 0.000 0.910 272 L HN 0.273 nan 8.230 nan 0.000 0.439 273 G N -1.113 107.701 108.800 0.025 0.000 2.513 273 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 273 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 273 G C 1.510 176.371 174.900 -0.064 0.000 1.160 273 G CA 1.308 46.367 45.100 -0.069 0.000 0.767 273 G HN 0.577 nan 8.290 nan 0.000 0.571 274 H N 0.292 119.455 119.070 0.155 0.000 2.448 274 H HA 0.216 4.772 4.556 -0.000 0.000 0.292 274 H C 2.917 178.329 175.328 0.139 0.000 1.035 274 H CA 0.826 56.963 56.048 0.147 0.000 1.349 274 H CB -0.311 29.526 29.762 0.124 0.000 1.425 274 H HN 0.402 nan 8.280 nan 0.000 0.539 275 A N 1.401 124.368 122.820 0.244 0.000 1.883 275 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 275 A C 2.373 180.121 177.584 0.274 0.000 1.186 275 A CA 1.625 53.828 52.037 0.276 0.000 0.624 275 A CB -0.520 18.622 19.000 0.236 0.000 0.822 275 A HN 0.420 nan 8.150 nan 0.000 0.444 276 Q N -0.895 118.992 119.800 0.144 0.000 2.061 276 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 276 Q C 2.197 178.223 176.000 0.044 0.000 0.984 276 Q CA 1.544 57.378 55.803 0.052 0.000 0.846 276 Q CB -0.337 28.405 28.738 0.007 0.000 0.902 276 Q HN 0.722 nan 8.270 nan 0.000 0.421 277 N N 0.903 119.649 118.700 0.076 0.000 2.060 277 N HA -0.208 4.531 4.740 -0.000 0.000 0.195 277 N C 1.570 177.144 175.510 0.106 0.000 1.028 277 N CA 1.180 54.283 53.050 0.089 0.000 0.861 277 N CB -0.236 38.343 38.487 0.152 0.000 1.029 277 N HN 0.204 nan 8.380 nan 0.000 0.428 278 L N 0.121 121.449 121.223 0.176 0.000 2.109 278 L HA 0.199 4.538 4.340 -0.000 0.000 0.207 278 L C 2.015 178.972 176.870 0.145 0.000 1.086 278 L CA 1.787 56.753 54.840 0.210 0.000 0.760 278 L CB -0.928 41.310 42.059 0.298 0.000 0.910 278 L HN 0.186 nan 8.230 nan 0.000 0.437 279 A N -0.739 122.069 122.820 -0.021 0.000 2.125 279 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 279 A C 2.452 179.889 177.584 -0.245 0.000 1.156 279 A CA 1.598 53.331 52.037 -0.506 0.000 0.671 279 A CB -0.666 17.814 19.000 -0.867 0.000 0.794 279 A HN 0.354 nan 8.150 nan 0.000 0.459 280 K N -0.750 119.588 120.400 -0.104 0.000 2.217 280 K HA -0.073 4.246 4.320 -0.000 0.000 0.202 280 K C 2.083 178.663 176.600 -0.033 0.000 1.051 280 K CA 1.615 57.864 56.287 -0.064 0.000 0.952 280 K CB -0.371 32.110 32.500 -0.031 0.000 0.736 280 K HN 0.633 nan 8.250 nan 0.000 0.453 281 Q N 0.490 120.287 119.800 -0.004 0.000 2.389 281 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 281 Q C 0.196 176.208 176.000 0.020 0.000 0.944 281 Q CA 0.622 56.438 55.803 0.022 0.000 0.908 281 Q CB 0.136 28.907 28.738 0.055 0.000 1.002 281 Q HN 0.391 nan 8.270 nan 0.000 0.493 282 Q N 0.455 120.256 119.800 0.002 0.000 2.311 282 Q HA 0.020 4.360 4.340 -0.000 0.000 0.272 282 Q C 0.652 176.653 176.000 0.001 0.000 1.012 282 Q CA 0.369 56.181 55.803 0.015 0.000 0.891 282 Q CB 0.610 29.348 28.738 -0.001 0.000 1.201 282 Q HN 0.321 nan 8.270 nan 0.000 0.391 283 R N 1.519 122.026 120.500 0.011 0.000 2.082 283 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 283 R C 0.332 176.629 176.300 -0.005 0.000 1.136 283 R CA 0.840 56.941 56.100 0.002 0.000 0.935 283 R CB -0.141 30.160 30.300 0.002 0.000 0.842 283 R HN 0.612 nan 8.270 nan 0.000 0.430 284 N N 2.202 120.901 118.700 -0.003 0.000 2.416 284 N HA -0.050 4.689 4.740 -0.000 0.000 0.246 284 N C -0.441 175.062 175.510 -0.012 0.000 1.260 284 N CA 0.450 53.498 53.050 -0.003 0.000 0.897 284 N CB 0.350 38.840 38.487 0.005 0.000 1.110 284 N HN 0.186 nan 8.380 nan 0.000 0.439 285 E N 0.620 120.813 120.200 -0.012 0.000 1.774 285 E HA 0.154 4.503 4.350 -0.000 0.000 0.265 285 E C -0.305 176.283 176.600 -0.020 0.000 1.207 285 E CA -0.308 56.079 56.400 -0.022 0.000 1.054 285 E CB 0.037 29.727 29.700 -0.015 0.000 1.074 285 E HN 0.307 nan 8.360 nan 0.000 0.433 286 V N -0.984 118.905 119.914 -0.042 0.000 2.962 286 V HA 0.719 4.838 4.120 -0.000 0.000 0.313 286 V C -0.183 175.831 176.094 -0.133 0.000 1.099 286 V CA -0.834 61.447 62.300 -0.033 0.000 0.971 286 V CB 2.384 34.228 31.823 0.034 0.000 1.028 286 V HN 0.238 nan 8.190 nan 0.000 0.430 287 S N 1.990 117.636 115.700 -0.091 0.000 2.634 287 S HA 0.904 5.373 4.470 -0.000 0.000 0.296 287 S C -1.332 173.287 174.600 0.033 0.000 1.104 287 S CA -0.328 57.769 58.200 -0.172 0.000 0.920 287 S CB 1.568 64.724 63.200 -0.073 0.000 1.111 287 S HN 0.630 nan 8.310 nan 0.000 0.493 288 F N 1.252 121.213 119.950 0.018 0.000 2.443 288 F HA 0.622 5.149 4.527 -0.000 0.000 0.335 288 F C -0.114 175.688 175.800 0.003 0.000 1.104 288 F CA -1.481 56.531 58.000 0.021 0.000 1.013 288 F CB 1.155 40.168 39.000 0.022 0.000 1.136 288 F HN 0.104 nan 8.300 nan 0.000 0.470 289 V N 4.988 125.022 119.914 0.200 0.000 2.487 289 V HA 0.449 4.568 4.120 -0.000 0.000 0.298 289 V C -0.200 175.866 176.094 -0.047 0.000 1.028 289 V CA -0.697 61.619 62.300 0.026 0.000 0.860 289 V CB 2.099 33.910 31.823 -0.020 0.000 0.991 289 V HN 0.577 nan 8.190 nan 0.000 0.427 290 I N 3.597 124.091 120.570 -0.128 0.000 2.354 290 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 290 I C 0.506 176.501 176.117 -0.204 0.000 0.989 290 I CA -0.137 61.113 61.300 -0.083 0.000 1.188 290 I CB 1.607 39.596 38.000 -0.019 0.000 1.342 290 I HN 0.739 nan 8.210 nan 0.000 0.457 291 H N 3.225 122.299 119.070 0.007 0.000 2.615 291 H HA 0.201 4.757 4.556 -0.000 0.000 0.275 291 H C -0.382 174.941 175.328 -0.009 0.000 0.981 291 H CA -0.081 55.968 56.048 0.002 0.000 1.252 291 H CB 0.369 30.135 29.762 0.008 0.000 1.447 291 H HN 0.620 nan 8.280 nan 0.000 0.498 292 N N -0.115 118.645 118.700 0.100 0.000 2.455 292 N HA 0.493 5.233 4.740 -0.000 0.000 0.278 292 N C -1.669 173.830 175.510 -0.018 0.000 1.291 292 N CA -0.860 52.209 53.050 0.031 0.000 0.780 292 N CB 2.206 40.717 38.487 0.040 0.000 1.520 292 N HN -0.080 nan 8.380 nan 0.000 0.486 293 L N -0.250 120.932 121.223 -0.069 0.000 2.441 293 L HA 0.566 4.906 4.340 -0.000 0.000 0.270 293 L C -2.708 174.030 176.870 -0.221 0.000 0.973 293 L CA -1.834 52.934 54.840 -0.121 0.000 0.842 293 L CB 2.598 44.601 42.059 -0.094 0.000 1.239 293 L HN 0.481 nan 8.230 nan 0.000 0.406 294 P HA 0.323 nan 4.420 nan 0.000 0.286 294 P C -1.025 176.014 177.300 -0.435 0.000 1.269 294 P CA -0.356 62.366 63.100 -0.630 0.000 0.787 294 P CB 1.713 32.552 31.700 -1.435 0.000 0.920 295 V N 4.462 124.184 119.914 -0.321 0.000 2.808 295 V HA 0.225 4.345 4.120 -0.000 0.000 0.308 295 V C 0.312 176.311 176.094 -0.157 0.000 1.099 295 V CA -0.962 61.217 62.300 -0.202 0.000 0.920 295 V CB 2.065 33.805 31.823 -0.138 0.000 1.014 295 V HN 0.420 nan 8.190 nan 0.000 0.425 296 L N 3.612 124.764 121.223 -0.119 0.000 2.593 296 L HA 0.135 4.474 4.340 -0.000 0.000 0.287 296 L C 1.236 178.075 176.870 -0.051 0.000 1.243 296 L CA 0.343 55.142 54.840 -0.068 0.000 0.890 296 L CB 0.307 42.336 42.059 -0.050 0.000 1.134 296 L HN 0.914 nan 8.230 nan 0.000 0.502 297 A N 4.719 127.524 122.820 -0.024 0.000 2.584 297 A HA 0.038 4.358 4.320 -0.000 0.000 0.239 297 A C 1.144 178.725 177.584 -0.005 0.000 1.043 297 A CA 0.239 52.270 52.037 -0.010 0.000 0.756 297 A CB 0.053 19.060 19.000 0.012 0.000 0.963 297 A HN 0.924 nan 8.150 nan 0.000 0.511 298 K N 0.378 120.773 120.400 -0.008 0.000 3.471 298 K HA -0.202 4.118 4.320 -0.000 0.000 0.289 298 K C 1.292 177.884 176.600 -0.013 0.000 0.879 298 K CA 1.938 58.224 56.287 -0.000 0.000 1.257 298 K CB -1.626 30.886 32.500 0.020 0.000 1.334 298 K HN 0.737 nan 8.250 nan 0.000 0.491 299 M N 0.104 119.682 119.600 -0.035 0.000 2.202 299 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 299 M C 2.280 178.535 176.300 -0.075 0.000 1.063 299 M CA 2.080 57.336 55.300 -0.073 0.000 1.097 299 M CB -1.057 31.481 32.600 -0.103 0.000 1.382 299 M HN 0.329 nan 8.290 nan 0.000 0.413 300 A N -0.371 122.419 122.820 -0.051 0.000 2.067 300 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 300 A C 2.396 179.978 177.584 -0.003 0.000 1.156 300 A CA 1.423 53.440 52.037 -0.033 0.000 0.683 300 A CB -0.573 18.406 19.000 -0.035 0.000 0.808 300 A HN 0.450 nan 8.150 nan 0.000 0.455 301 A N -0.427 122.393 122.820 -0.001 0.000 1.897 301 A HA 0.065 4.384 4.320 -0.000 0.000 0.215 301 A C 2.157 179.762 177.584 0.036 0.000 1.181 301 A CA 1.536 53.583 52.037 0.016 0.000 0.620 301 A CB -0.814 18.192 19.000 0.010 0.000 0.821 301 A HN 0.316 nan 8.150 nan 0.000 0.443 302 V N -0.278 119.654 119.914 0.030 0.000 2.332 302 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 302 V C 2.806 178.979 176.094 0.131 0.000 1.055 302 V CA 2.333 64.676 62.300 0.071 0.000 1.038 302 V CB -0.861 30.984 31.823 0.037 0.000 0.651 302 V HN 0.658 nan 8.190 nan 0.000 0.450 303 S N -0.288 115.451 115.700 0.066 0.000 2.365 303 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 303 S C 2.280 177.023 174.600 0.239 0.000 1.039 303 S CA 2.288 60.598 58.200 0.182 0.000 1.033 303 S CB -0.174 63.075 63.200 0.081 0.000 0.887 303 S HN 0.575 nan 8.310 nan 0.000 0.447 304 K N 0.897 121.380 120.400 0.138 0.000 2.097 304 K HA 0.247 4.567 4.320 -0.000 0.000 0.205 304 K C 2.339 179.001 176.600 0.103 0.000 1.050 304 K CA 0.878 57.232 56.287 0.112 0.000 0.938 304 K CB -1.198 31.344 32.500 0.070 0.000 0.718 304 K HN 0.597 nan 8.250 nan 0.000 0.442 305 A N -0.472 122.410 122.820 0.104 0.000 2.259 305 A HA -0.096 4.224 4.320 -0.000 0.000 0.212 305 A C 1.722 179.370 177.584 0.106 0.000 1.178 305 A CA 1.302 53.389 52.037 0.083 0.000 0.734 305 A CB -0.814 18.227 19.000 0.067 0.000 0.774 305 A HN 0.554 nan 8.150 nan 0.000 0.481 306 C N -1.597 117.806 119.300 0.171 0.000 3.240 306 C HA 0.541 5.001 4.460 -0.000 0.000 0.271 306 C C 1.672 176.714 174.990 0.088 0.000 1.534 306 C CA -0.462 58.655 59.018 0.165 0.000 1.796 306 C CB -1.197 26.768 27.740 0.375 0.000 2.892 306 C HN 1.040 nan 8.230 nan 0.000 0.566 307 G N 2.609 111.455 108.800 0.078 0.000 2.596 307 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.295 307 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.295 307 G C 0.282 175.212 174.900 0.050 0.000 1.240 307 G CA 0.751 45.879 45.100 0.046 0.000 0.985 307 G HN 0.426 nan 8.290 nan 0.000 0.555 308 N N 0.796 119.499 118.700 0.006 0.000 2.362 308 N HA 0.314 5.053 4.740 -0.000 0.000 0.204 308 N C 2.145 177.630 175.510 -0.041 0.000 1.166 308 N CA 0.477 53.523 53.050 -0.007 0.000 0.831 308 N CB -0.000 38.468 38.487 -0.031 0.000 1.008 308 N HN 0.497 nan 8.380 nan 0.000 0.472 309 M N -1.024 118.513 119.600 -0.105 0.000 2.086 309 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 309 M C 0.638 176.739 176.300 -0.332 0.000 1.067 309 M CA 1.777 56.897 55.300 -0.301 0.000 1.116 309 M CB -0.105 32.160 32.600 -0.558 0.000 1.348 309 M HN 0.177 nan 8.290 nan 0.000 0.407 310 F N -1.109 118.889 119.950 0.080 0.000 2.399 310 F HA 0.332 4.859 4.527 -0.000 0.000 0.282 310 F C 1.731 177.569 175.800 0.062 0.000 1.027 310 F CA 0.674 58.714 58.000 0.067 0.000 1.333 310 F CB -0.783 38.255 39.000 0.064 0.000 1.132 310 F HN 0.253 nan 8.300 nan 0.000 0.590 311 G N 1.277 110.246 108.800 0.282 0.000 2.212 311 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.255 311 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.255 311 G C 0.823 175.848 174.900 0.209 0.000 1.062 311 G CA 0.414 45.642 45.100 0.212 0.000 0.815 311 G HN 0.363 nan 8.290 nan 0.000 0.497 312 L N 0.122 121.458 121.223 0.188 0.000 2.362 312 L HA 0.173 4.512 4.340 -0.000 0.000 0.219 312 L C 2.639 179.546 176.870 0.062 0.000 1.134 312 L CA 2.547 57.444 54.840 0.093 0.000 0.807 312 L CB -0.332 41.738 42.059 0.017 0.000 0.927 312 L HN 0.567 nan 8.230 nan 0.000 0.447 313 M N -3.023 116.632 119.600 0.091 0.000 2.476 313 M HA 0.067 4.547 4.480 -0.000 0.000 0.262 313 M C 1.369 177.603 176.300 -0.110 0.000 1.111 313 M CA 1.256 56.546 55.300 -0.017 0.000 1.127 313 M CB -1.396 31.179 32.600 -0.040 0.000 1.376 313 M HN 0.236 nan 8.290 nan 0.000 0.465 314 H N 0.992 120.079 119.070 0.028 0.000 2.575 314 H HA 0.443 4.998 4.556 -0.000 0.000 0.267 314 H C 1.275 176.617 175.328 0.023 0.000 0.966 314 H CA 0.711 56.772 56.048 0.022 0.000 1.165 314 H CB 0.216 29.992 29.762 0.024 0.000 1.433 314 H HN 0.663 nan 8.280 nan 0.000 0.544 315 G N 0.412 109.283 108.800 0.117 0.000 2.141 315 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.231 315 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.231 315 G C 1.036 175.994 174.900 0.097 0.000 0.984 315 G CA 0.621 45.772 45.100 0.084 0.000 0.660 315 G HN 0.508 nan 8.290 nan 0.000 0.525 316 T N -2.787 111.836 114.554 0.115 0.000 3.174 316 T HA 0.452 4.802 4.350 -0.000 0.000 0.269 316 T C 0.997 175.771 174.700 0.124 0.000 1.017 316 T CA 0.342 62.505 62.100 0.105 0.000 0.899 316 T CB 0.190 69.106 68.868 0.080 0.000 1.077 316 T HN 0.940 nan 8.240 nan 0.000 0.552 317 C N 3.629 123.004 119.300 0.126 0.000 2.585 317 C HA 0.489 4.949 4.460 -0.000 0.000 0.406 317 C C -2.363 172.694 174.990 0.113 0.000 1.312 317 C CA -1.990 57.109 59.018 0.134 0.000 1.924 317 C CB 0.011 27.814 27.740 0.105 0.000 2.578 317 C HN 0.310 nan 8.230 nan 0.000 0.580 318 P HA 0.196 nan 4.420 nan 0.000 0.268 318 P C -0.738 176.589 177.300 0.046 0.000 1.204 318 P CA 0.621 63.770 63.100 0.083 0.000 0.768 318 P CB 0.450 32.198 31.700 0.080 0.000 0.842 319 E N 1.492 121.711 120.200 0.031 0.000 2.227 319 E HA 0.453 4.802 4.350 -0.000 0.000 0.268 319 E C -0.575 176.007 176.600 -0.029 0.000 0.907 319 E CA -0.510 55.889 56.400 -0.002 0.000 0.786 319 E CB 1.695 31.396 29.700 0.002 0.000 1.191 319 E HN 0.240 nan 8.360 nan 0.000 0.411 320 T N 0.335 114.862 114.554 -0.045 0.000 2.812 320 T HA 0.195 4.545 4.350 -0.000 0.000 0.282 320 T C 0.324 174.984 174.700 -0.068 0.000 0.990 320 T CA -0.611 61.450 62.100 -0.064 0.000 0.960 320 T CB 1.061 69.893 68.868 -0.061 0.000 0.948 320 T HN 0.490 nan 8.240 nan 0.000 0.438 321 S N 1.625 117.279 115.700 -0.078 0.000 3.614 321 S HA -0.141 4.329 4.470 -0.000 0.000 0.360 321 S C 1.011 175.577 174.600 -0.056 0.000 1.023 321 S CA 0.487 58.644 58.200 -0.071 0.000 1.114 321 S CB -1.290 61.865 63.200 -0.075 0.000 0.907 321 S HN 1.181 nan 8.310 nan 0.000 0.470 322 G N 0.344 109.112 108.800 -0.053 0.000 2.525 322 G HA2 0.585 4.545 3.960 -0.000 0.000 0.276 322 G HA3 0.585 4.545 3.960 -0.000 0.000 0.276 322 G C 0.652 175.541 174.900 -0.020 0.000 1.388 322 G CA -0.054 45.026 45.100 -0.034 0.000 1.050 322 G HN 0.882 nan 8.290 nan 0.000 0.520 323 G N -1.897 106.905 108.800 0.004 0.000 2.537 323 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 323 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 323 G C -0.397 174.517 174.900 0.023 0.000 1.310 323 G CA -0.930 44.187 45.100 0.029 0.000 1.027 323 G HN 0.520 nan 8.290 nan 0.000 0.505 324 L N 0.008 121.260 121.223 0.047 0.000 2.312 324 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 324 L C -0.497 176.386 176.870 0.020 0.000 1.070 324 L CA -0.707 54.154 54.840 0.036 0.000 0.805 324 L CB 1.533 43.629 42.059 0.062 0.000 1.174 324 L HN 0.247 nan 8.230 nan 0.000 0.434 325 L N 5.694 126.913 121.223 -0.007 0.000 2.264 325 L HA 0.516 4.855 4.340 -0.000 0.000 0.287 325 L C -0.559 176.255 176.870 -0.093 0.000 1.039 325 L CA 0.211 55.027 54.840 -0.041 0.000 0.829 325 L CB 0.653 42.696 42.059 -0.027 0.000 1.211 325 L HN 0.350 nan 8.230 nan 0.000 0.427 326 I N 4.458 124.936 120.570 -0.152 0.000 2.378 326 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 326 I C -0.523 175.447 176.117 -0.243 0.000 0.992 326 I CA -0.553 60.623 61.300 -0.207 0.000 1.154 326 I CB 1.531 39.332 38.000 -0.333 0.000 1.315 326 I HN 0.499 nan 8.210 nan 0.000 0.448 327 C N 7.240 126.419 119.300 -0.202 0.000 2.373 327 C HA 0.598 5.057 4.460 -0.000 0.000 0.354 327 C C 0.180 175.047 174.990 -0.205 0.000 1.249 327 C CA -0.529 58.377 59.018 -0.186 0.000 1.784 327 C CB -1.037 26.652 27.740 -0.086 0.000 2.408 327 C HN 0.525 nan 8.230 nan 0.000 0.542 328 L N 5.292 126.368 121.223 -0.245 0.000 2.370 328 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 328 L C -2.330 174.376 176.870 -0.273 0.000 1.002 328 L CA -1.823 52.832 54.840 -0.308 0.000 0.818 328 L CB 1.856 43.740 42.059 -0.292 0.000 1.325 328 L HN 0.302 nan 8.230 nan 0.000 0.418 329 P HA -0.037 nan 4.420 nan 0.000 0.264 329 P C 0.515 177.760 177.300 -0.092 0.000 1.183 329 P CA -0.203 62.794 63.100 -0.173 0.000 0.763 329 P CB 0.466 32.088 31.700 -0.129 0.000 0.807 330 R N 3.148 123.621 120.500 -0.044 0.000 2.139 330 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 330 R C 1.741 178.020 176.300 -0.034 0.000 1.145 330 R CA 1.798 57.876 56.100 -0.036 0.000 0.976 330 R CB -1.900 28.392 30.300 -0.013 0.000 0.866 330 R HN 0.692 nan 8.270 nan 0.000 0.449 331 E N 0.721 120.908 120.200 -0.021 0.000 2.347 331 E HA -0.145 4.204 4.350 -0.000 0.000 0.196 331 E C 1.361 177.950 176.600 -0.019 0.000 1.008 331 E CA 1.087 57.480 56.400 -0.012 0.000 0.852 331 E CB -0.089 29.616 29.700 0.008 0.000 0.783 331 E HN 0.554 nan 8.360 nan 0.000 0.505 332 Q N -0.051 119.731 119.800 -0.031 0.000 2.402 332 Q HA 0.283 4.622 4.340 -0.000 0.000 0.231 332 Q C 2.174 178.107 176.000 -0.113 0.000 0.888 332 Q CA 0.890 56.676 55.803 -0.027 0.000 0.938 332 Q CB 0.193 28.964 28.738 0.054 0.000 1.086 332 Q HN 0.349 nan 8.270 nan 0.000 0.543 333 A N 1.775 124.527 122.820 -0.115 0.000 1.958 333 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 333 A C 2.278 179.796 177.584 -0.110 0.000 1.178 333 A CA 2.137 54.096 52.037 -0.131 0.000 0.642 333 A CB -0.589 18.335 19.000 -0.127 0.000 0.816 333 A HN 0.349 nan 8.150 nan 0.000 0.453 334 A N -0.219 122.530 122.820 -0.118 0.000 1.930 334 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 334 A C 2.211 179.681 177.584 -0.190 0.000 1.175 334 A CA 1.372 53.337 52.037 -0.120 0.000 0.627 334 A CB -0.399 18.548 19.000 -0.088 0.000 0.815 334 A HN 0.536 nan 8.150 nan 0.000 0.443 335 R N -1.220 119.105 120.500 -0.292 0.000 2.066 335 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 335 R C 2.002 177.826 176.300 -0.794 0.000 1.131 335 R CA 1.403 57.212 56.100 -0.485 0.000 0.955 335 R CB -1.389 28.591 30.300 -0.534 0.000 0.851 335 R HN 0.562 nan 8.270 nan 0.000 0.432 336 F N 1.962 121.222 119.950 -1.150 0.000 2.043 336 F HA -0.355 4.172 4.527 -0.000 0.000 0.297 336 F C 2.438 178.026 175.800 -0.352 0.000 1.118 336 F CA 1.867 59.405 58.000 -0.769 0.000 1.202 336 F CB -0.427 38.332 39.000 -0.402 0.000 0.965 336 F HN -0.020 nan 8.300 nan 0.000 0.482 337 C N 0.531 119.810 119.300 -0.035 0.000 2.413 337 C HA -0.149 4.310 4.460 -0.000 0.000 0.277 337 C C 3.116 177.984 174.990 -0.203 0.000 1.228 337 C CA 1.169 60.131 59.018 -0.092 0.000 1.731 337 C CB -1.877 25.816 27.740 -0.078 0.000 2.042 337 C HN 0.715 nan 8.230 nan 0.000 0.468 338 A N 0.731 123.435 122.820 -0.193 0.000 1.881 338 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 338 A C 1.991 179.467 177.584 -0.180 0.000 1.215 338 A CA 2.668 54.602 52.037 -0.172 0.000 0.648 338 A CB -0.916 17.994 19.000 -0.149 0.000 0.832 338 A HN 0.672 nan 8.150 nan 0.000 0.455 339 E N -0.440 119.630 120.200 -0.217 0.000 2.058 339 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 339 E C 1.796 178.269 176.600 -0.212 0.000 0.997 339 E CA 1.478 57.779 56.400 -0.164 0.000 0.801 339 E CB -0.323 29.338 29.700 -0.065 0.000 0.746 339 E HN 0.613 nan 8.360 nan 0.000 0.450 340 I N -0.034 120.330 120.570 -0.343 0.000 2.493 340 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 340 I C 2.257 178.260 176.117 -0.190 0.000 1.160 340 I CA 1.183 62.297 61.300 -0.310 0.000 1.445 340 I CB -0.083 37.649 38.000 -0.446 0.000 1.086 340 I HN 0.130 nan 8.210 nan 0.000 0.433 341 K N -0.152 120.130 120.400 -0.197 0.000 2.121 341 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 341 K C 2.008 178.514 176.600 -0.155 0.000 1.041 341 K CA 1.268 57.448 56.287 -0.180 0.000 0.969 341 K CB -0.008 32.369 32.500 -0.205 0.000 0.799 341 K HN 0.175 nan 8.250 nan 0.000 0.456 342 S N 1.751 117.368 115.700 -0.138 0.000 2.344 342 S HA 0.010 4.479 4.470 -0.000 0.000 0.217 342 S C -1.425 173.114 174.600 -0.102 0.000 1.033 342 S CA 0.633 58.767 58.200 -0.110 0.000 1.017 342 S CB -1.062 62.082 63.200 -0.092 0.000 0.941 342 S HN 0.387 nan 8.310 nan 0.000 0.430 349 H N 0.046 119.053 119.070 -0.104 0.000 2.806 349 H HA 0.519 5.075 4.556 -0.000 0.000 0.367 349 H C -0.072 175.148 175.328 -0.181 0.000 1.136 349 H CA -0.692 55.297 56.048 -0.098 0.000 1.178 349 H CB 1.997 31.730 29.762 -0.047 0.000 1.718 349 H HN 0.539 nan 8.280 nan 0.000 0.540 350 Q N 1.101 120.806 119.800 -0.158 0.000 2.421 350 Q HA 0.560 4.900 4.340 -0.000 0.000 0.255 350 Q C -0.654 174.920 176.000 -0.710 0.000 1.013 350 Q CA -0.270 55.234 55.803 -0.497 0.000 0.895 350 Q CB 0.810 29.128 28.738 -0.701 0.000 1.271 350 Q HN 0.780 nan 8.270 nan 0.000 0.460 351 A N 3.026 125.385 122.820 -0.767 0.000 2.435 351 A HA 0.770 5.089 4.320 -0.000 0.000 0.296 351 A C -1.681 175.502 177.584 -0.668 0.000 1.147 351 A CA -0.676 51.070 52.037 -0.485 0.000 0.775 351 A CB 1.290 20.265 19.000 -0.042 0.000 1.340 351 A HN 0.765 nan 8.150 nan 0.000 0.427 352 W N 0.182 121.502 121.300 0.034 0.000 3.022 352 W HA 0.453 5.113 4.660 -0.000 0.000 0.335 352 W C -1.134 175.383 176.519 -0.004 0.000 1.133 352 W CA -0.517 56.835 57.345 0.012 0.000 1.219 352 W CB 1.657 31.122 29.460 0.008 0.000 1.409 352 W HN 0.456 nan 8.180 nan 0.000 0.507 353 I N 4.294 124.977 120.570 0.188 0.000 2.291 353 I HA 0.076 4.245 4.170 -0.000 0.000 0.292 353 I C 1.272 177.452 176.117 0.105 0.000 1.064 353 I CA -0.026 61.330 61.300 0.093 0.000 1.269 353 I CB 0.539 38.558 38.000 0.030 0.000 1.418 353 I HN 0.406 nan 8.210 nan 0.000 0.485 354 I N 2.179 122.800 120.570 0.086 0.000 3.968 354 I HA 0.555 4.725 4.170 -0.000 0.000 0.328 354 I C 0.814 176.990 176.117 0.098 0.000 1.290 354 I CA -0.013 61.336 61.300 0.083 0.000 1.163 354 I CB 0.320 38.353 38.000 0.054 0.000 1.024 354 I HN 0.568 nan 8.210 nan 0.000 0.413 355 G N 1.022 109.873 108.800 0.086 0.000 2.428 355 G HA2 0.539 4.499 3.960 -0.000 0.000 0.305 355 G HA3 0.539 4.499 3.960 -0.000 0.000 0.305 355 G C -1.955 172.997 174.900 0.088 0.000 1.260 355 G CA -0.412 44.790 45.100 0.170 0.000 0.853 355 G HN 0.121 nan 8.290 nan 0.000 0.480 356 I N -0.969 119.677 120.570 0.127 0.000 3.095 356 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 356 I C -0.982 175.206 176.117 0.117 0.000 1.196 356 I CA -1.118 60.230 61.300 0.079 0.000 0.985 356 I CB 2.387 40.436 38.000 0.083 0.000 1.250 356 I HN 0.399 nan 8.210 nan 0.000 0.446 357 V N 4.313 124.296 119.914 0.116 0.000 2.472 357 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 357 V C -0.452 175.738 176.094 0.161 0.000 1.037 357 V CA -0.239 62.192 62.300 0.219 0.000 0.908 357 V CB 1.439 33.401 31.823 0.231 0.000 0.985 357 V HN 0.806 nan 8.190 nan 0.000 0.454 358 E N 2.538 122.833 120.200 0.159 0.000 2.446 358 E HA 0.723 5.073 4.350 -0.000 0.000 0.276 358 E C -0.502 176.143 176.600 0.075 0.000 0.969 358 E CA -1.173 55.288 56.400 0.101 0.000 0.800 358 E CB 1.361 31.116 29.700 0.092 0.000 1.341 358 E HN 0.450 nan 8.360 nan 0.000 0.460 359 K N 0.253 120.683 120.400 0.051 0.000 2.489 359 K HA 0.496 4.816 4.320 -0.000 0.000 0.278 359 K C 0.312 176.922 176.600 0.017 0.000 1.000 359 K CA 0.671 56.975 56.287 0.030 0.000 1.012 359 K CB 0.048 32.562 32.500 0.023 0.000 0.903 359 K HN 0.846 nan 8.250 nan 0.000 0.485 360 G N 0.163 108.961 108.800 -0.003 0.000 2.428 360 G HA2 0.355 4.314 3.960 -0.000 0.000 0.305 360 G HA3 0.355 4.314 3.960 -0.000 0.000 0.305 360 G C -0.941 173.935 174.900 -0.041 0.000 1.260 360 G CA -0.021 45.067 45.100 -0.020 0.000 0.853 360 G HN 0.977 nan 8.290 nan 0.000 0.480 361 N N -0.575 118.092 118.700 -0.055 0.000 2.467 361 N HA 0.315 5.055 4.740 -0.000 0.000 0.278 361 N C 0.442 175.902 175.510 -0.085 0.000 1.306 361 N CA -0.553 52.463 53.050 -0.057 0.000 0.905 361 N CB 0.614 39.076 38.487 -0.041 0.000 1.236 361 N HN 0.718 nan 8.380 nan 0.000 0.509 362 R N -1.337 119.086 120.500 -0.128 0.000 3.423 362 R HA -0.172 4.168 4.340 -0.000 0.000 0.271 362 R C -0.481 175.710 176.300 -0.183 0.000 1.093 362 R CA 1.192 57.185 56.100 -0.179 0.000 0.730 362 R CB -2.813 27.414 30.300 -0.122 0.000 1.190 362 R HN 0.713 nan 8.270 nan 0.000 0.437 363 T N -3.400 111.043 114.554 -0.185 0.000 2.807 363 T HA 0.929 5.279 4.350 -0.000 0.000 0.277 363 T C -0.363 174.241 174.700 -0.160 0.000 1.006 363 T CA -0.290 61.725 62.100 -0.141 0.000 1.006 363 T CB 2.690 71.511 68.868 -0.078 0.000 1.274 363 T HN 0.463 nan 8.240 nan 0.000 0.569 364 A N 0.715 123.500 122.820 -0.058 0.000 2.589 364 A HA 0.813 5.133 4.320 -0.000 0.000 0.296 364 A C -0.760 176.846 177.584 0.036 0.000 1.062 364 A CA -1.182 50.874 52.037 0.033 0.000 0.686 364 A CB 1.447 20.528 19.000 0.135 0.000 1.282 364 A HN 1.232 nan 8.150 nan 0.000 0.404 365 R N 1.506 122.030 120.500 0.041 0.000 2.799 365 R HA 0.764 5.103 4.340 -0.000 0.000 0.270 365 R C -1.573 174.721 176.300 -0.010 0.000 1.010 365 R CA -0.835 55.271 56.100 0.011 0.000 0.916 365 R CB 1.115 31.410 30.300 -0.007 0.000 1.228 365 R HN 0.499 nan 8.270 nan 0.000 0.469 366 I N 3.406 123.964 120.570 -0.021 0.000 2.359 366 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 366 I C 1.146 177.213 176.117 -0.083 0.000 0.987 366 I CA -1.090 60.176 61.300 -0.057 0.000 1.225 366 I CB 1.329 39.303 38.000 -0.044 0.000 1.366 366 I HN 0.662 nan 8.210 nan 0.000 0.466 367 I N 1.529 122.016 120.570 -0.138 0.000 3.045 367 I HA -0.043 4.127 4.170 -0.000 0.000 0.288 367 I C 1.276 177.349 176.117 -0.073 0.000 1.238 367 I CA 0.028 61.258 61.300 -0.116 0.000 1.396 367 I CB 0.287 38.204 38.000 -0.138 0.000 1.355 367 I HN 0.657 nan 8.210 nan 0.000 0.601 368 D N 2.467 122.839 120.400 -0.046 0.000 2.144 368 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 368 D C 1.061 177.328 176.300 -0.055 0.000 0.984 368 D CA 1.473 55.449 54.000 -0.040 0.000 0.834 368 D CB 0.173 40.966 40.800 -0.013 0.000 0.955 368 D HN 0.650 nan 8.370 nan 0.000 0.465 369 K N 0.651 121.028 120.400 -0.038 0.000 2.602 369 K HA 0.266 4.586 4.320 -0.000 0.000 0.201 369 K C -2.567 174.015 176.600 -0.029 0.000 1.070 369 K CA -1.841 54.425 56.287 -0.034 0.000 1.026 369 K CB 1.029 33.521 32.500 -0.012 0.000 1.534 369 K HN 0.102 nan 8.250 nan 0.000 0.560 370 P HA 0.024 nan 4.420 nan 0.000 0.271 370 P C -0.952 176.335 177.300 -0.021 0.000 1.218 370 P CA -0.298 62.781 63.100 -0.034 0.000 0.780 370 P CB 0.787 32.450 31.700 -0.061 0.000 0.901 371 R N 3.223 123.724 120.500 0.002 0.000 2.316 371 R HA 0.232 4.571 4.340 -0.000 0.000 0.314 371 R C -0.095 176.191 176.300 -0.023 0.000 1.069 371 R CA -0.383 55.716 56.100 -0.001 0.000 0.959 371 R CB -0.007 30.304 30.300 0.019 0.000 0.987 371 R HN 0.356 nan 8.270 nan 0.000 0.446 372 I N 7.244 127.795 120.570 -0.032 0.000 2.325 372 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 372 I C 0.347 176.431 176.117 -0.055 0.000 1.019 372 I CA -0.502 60.766 61.300 -0.053 0.000 1.302 372 I CB 1.037 39.008 38.000 -0.049 0.000 1.401 372 I HN 0.626 nan 8.210 nan 0.000 0.485 373 I N 6.001 126.516 120.570 -0.093 0.000 2.307 373 I HA 0.183 4.352 4.170 -0.000 0.000 0.289 373 I C 0.542 176.591 176.117 -0.114 0.000 1.021 373 I CA -0.561 60.685 61.300 -0.091 0.000 1.224 373 I CB 1.021 38.948 38.000 -0.123 0.000 1.376 373 I HN 0.404 nan 8.210 nan 0.000 0.470 374 E N 6.428 126.596 120.200 -0.054 0.000 1.893 374 E HA 0.164 4.514 4.350 -0.000 0.000 0.269 374 E C -0.576 176.011 176.600 -0.022 0.000 1.129 374 E CA -0.351 56.022 56.400 -0.045 0.000 0.904 374 E CB 1.398 31.087 29.700 -0.019 0.000 1.077 374 E HN 0.301 nan 8.360 nan 0.000 0.407 375 V N 3.099 122.981 119.914 -0.053 0.000 2.415 375 V HA 0.124 4.243 4.120 -0.000 0.000 0.267 375 V C 0.691 176.805 176.094 0.032 0.000 1.042 375 V CA -0.257 62.049 62.300 0.010 0.000 1.000 375 V CB 0.514 32.314 31.823 -0.039 0.000 1.015 375 V HN 0.560 nan 8.190 nan 0.000 0.478 376 A N 7.436 130.291 122.820 0.058 0.000 2.302 376 A HA 0.809 5.129 4.320 -0.000 0.000 0.285 376 A C -1.683 175.938 177.584 0.061 0.000 1.105 376 A CA -1.218 50.850 52.037 0.051 0.000 0.816 376 A CB -0.013 19.015 19.000 0.047 0.000 1.067 376 A HN 0.742 nan 8.150 nan 0.000 0.489 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 63.132 63.100 0.053 0.000 0.800 377 P CB 0.000 31.729 31.700 0.048 0.000 0.726