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 1v4t_1_A DATA FIRST_RESID 15 DATA SEQUENCE MVEQILAEFQ LQEEDLKKVM RRMQKEMDRG LRLETHEEAS VKMLPTYVRS DATA SEQUENCE TPEGSEVGDF LSLDLGGTNF RVMLVKVGEG EEGQWSVKTK HQMYSIPEDA DATA SEQUENCE MTGTAEMLFD YISECISDFL DKHQMKHKKL PLGFTFSFPV RHXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXNVVGL LRDAIKRRGD FEMDVVAMVN DTVATMISCY DATA SEQUENCE YEDHQCEVGM IVGTGCNACY MEEMQNVELV EGDEGRMCVN TEWGAFGDSG DATA SEQUENCE ELDEFLLEYD RLVDESSANP GQQLYEKLIG GKYMGELVRL VLLRLVDENL DATA SEQUENCE LFHGEASEQL RTRGAFETRF VSQVESDTGD RKQIYNILST LGLRPSTTDC DATA SEQUENCE DIVRRACESV STRAAHMCSA GLAGVINRMR ESRSEDVMRI TVGVDGSVYK DATA SEQUENCE LHPSFKERFH ASVRRLTPSC EITFIESEEG SGRGAALVSA VACKKAC 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.304 176.300 0.007 0.000 1.140 15 M CA 0.000 55.303 55.300 0.005 0.000 0.988 15 M CB 0.000 32.603 32.600 0.006 0.000 1.302 16 V N -0.135 119.782 119.914 0.005 0.000 2.840 16 V HA 0.094 4.216 4.120 0.003 0.000 0.234 16 V C 1.873 177.980 176.094 0.021 0.000 1.159 16 V CA 0.657 62.961 62.300 0.007 0.000 1.194 16 V CB -0.215 31.601 31.823 -0.011 0.000 0.971 16 V HN 0.801 nan 8.190 nan 0.000 0.494 17 E N 0.766 120.976 120.200 0.016 0.000 2.208 17 E HA -0.278 4.074 4.350 0.003 0.000 0.202 17 E C 2.220 178.841 176.600 0.035 0.000 1.014 17 E CA 1.556 57.971 56.400 0.024 0.000 0.819 17 E CB -0.065 29.645 29.700 0.018 0.000 0.735 17 E HN 0.579 nan 8.360 nan 0.000 0.469 18 Q N -0.201 119.617 119.800 0.030 0.000 2.020 18 Q HA -0.051 4.291 4.340 0.003 0.000 0.198 18 Q C 2.579 178.605 176.000 0.043 0.000 0.974 18 Q CA 0.685 56.506 55.803 0.030 0.000 0.829 18 Q CB -0.477 28.273 28.738 0.020 0.000 0.894 18 Q HN 0.379 nan 8.270 nan 0.000 0.433 19 I N 0.784 121.385 120.570 0.052 0.000 2.052 19 I HA -0.314 3.858 4.170 0.003 0.000 0.235 19 I C 2.167 178.359 176.117 0.124 0.000 1.046 19 I CA 1.054 62.403 61.300 0.081 0.000 1.308 19 I CB -0.481 37.575 38.000 0.093 0.000 1.031 19 I HN 0.128 nan 8.210 nan 0.000 0.395 20 L N 0.984 122.297 121.223 0.149 0.000 2.189 20 L HA -0.228 4.114 4.340 0.003 0.000 0.214 20 L C 2.607 179.624 176.870 0.245 0.000 1.097 20 L CA 1.913 56.905 54.840 0.253 0.000 0.764 20 L CB -1.204 40.933 42.059 0.130 0.000 0.900 20 L HN 0.268 nan 8.230 nan 0.000 0.436 21 A N -0.951 121.948 122.820 0.131 0.000 1.978 21 A HA -0.237 4.085 4.320 0.003 0.000 0.220 21 A C 2.211 179.850 177.584 0.092 0.000 1.170 21 A CA 1.571 53.669 52.037 0.101 0.000 0.636 21 A CB -0.493 18.544 19.000 0.061 0.000 0.810 21 A HN 0.521 nan 8.150 nan 0.000 0.448 22 E N -1.529 118.696 120.200 0.041 0.000 2.401 22 E HA -0.131 4.221 4.350 0.003 0.000 0.199 22 E C 0.850 177.387 176.600 -0.105 0.000 1.023 22 E CA 0.652 57.016 56.400 -0.061 0.000 0.859 22 E CB -0.220 29.390 29.700 -0.149 0.000 0.780 22 E HN 0.813 nan 8.360 nan 0.000 0.523 23 F N 0.848 120.843 119.950 0.075 0.000 2.754 23 F HA 0.014 4.543 4.527 0.003 0.000 0.297 23 F C 1.294 177.130 175.800 0.060 0.000 1.122 23 F CA -0.200 57.838 58.000 0.064 0.000 1.400 23 F CB 0.354 39.370 39.000 0.027 0.000 1.117 23 F HN -0.169 nan 8.300 nan 0.000 0.587 24 Q N 1.240 121.167 119.800 0.211 0.000 2.539 24 Q HA 0.156 4.497 4.340 0.003 0.000 0.268 24 Q C -0.357 175.740 176.000 0.163 0.000 1.109 24 Q CA 0.791 56.691 55.803 0.162 0.000 0.968 24 Q CB 0.718 29.527 28.738 0.119 0.000 1.309 24 Q HN 0.300 nan 8.270 nan 0.000 0.497 25 L N 1.553 122.873 121.223 0.160 0.000 2.673 25 L HA 0.196 4.538 4.340 0.003 0.000 0.255 25 L C -0.115 176.809 176.870 0.089 0.000 1.015 25 L CA -0.260 54.659 54.840 0.132 0.000 0.930 25 L CB 1.404 43.532 42.059 0.116 0.000 1.185 25 L HN 0.573 nan 8.230 nan 0.000 0.457 26 Q N 0.862 120.708 119.800 0.076 0.000 2.471 26 Q HA 0.017 4.359 4.340 0.003 0.000 0.223 26 Q C 1.055 177.057 176.000 0.003 0.000 1.045 26 Q CA 0.099 55.925 55.803 0.038 0.000 0.956 26 Q CB 1.480 30.246 28.738 0.047 0.000 1.249 26 Q HN 0.541 nan 8.270 nan 0.000 0.549 27 E N 1.451 121.639 120.200 -0.021 0.000 2.110 27 E HA -0.356 3.995 4.350 0.003 0.000 0.225 27 E C 1.416 178.011 176.600 -0.008 0.000 1.063 27 E CA 2.524 58.903 56.400 -0.035 0.000 0.906 27 E CB -0.171 29.515 29.700 -0.024 0.000 0.795 27 E HN 0.719 nan 8.360 nan 0.000 0.479 28 E N 0.413 120.624 120.200 0.019 0.000 2.068 28 E HA -0.262 4.090 4.350 0.003 0.000 0.207 28 E C 1.825 178.475 176.600 0.082 0.000 1.032 28 E CA 2.117 58.542 56.400 0.042 0.000 0.839 28 E CB -0.476 29.252 29.700 0.046 0.000 0.758 28 E HN 0.387 nan 8.360 nan 0.000 0.457 29 D N -0.556 119.918 120.400 0.123 0.000 2.154 29 D HA -0.213 4.429 4.640 0.003 0.000 0.190 29 D C 1.989 178.349 176.300 0.101 0.000 1.003 29 D CA 1.373 55.515 54.000 0.237 0.000 0.849 29 D CB -0.315 40.616 40.800 0.218 0.000 0.942 29 D HN 0.146 nan 8.370 nan 0.000 0.446 30 L N 1.472 122.687 121.223 -0.013 0.000 1.955 30 L HA -0.181 4.161 4.340 0.003 0.000 0.213 30 L C 2.386 179.246 176.870 -0.017 0.000 1.072 30 L CA 1.570 56.370 54.840 -0.067 0.000 0.755 30 L CB -0.771 41.225 42.059 -0.104 0.000 0.888 30 L HN -0.086 nan 8.230 nan 0.000 0.432 31 K N -0.042 120.356 120.400 -0.004 0.000 2.127 31 K HA -0.309 4.013 4.320 0.003 0.000 0.212 31 K C 2.138 178.760 176.600 0.036 0.000 1.050 31 K CA 1.835 58.126 56.287 0.006 0.000 0.929 31 K CB -0.518 31.987 32.500 0.009 0.000 0.715 31 K HN 0.329 nan 8.250 nan 0.000 0.457 32 K N 0.901 121.354 120.400 0.088 0.000 2.032 32 K HA -0.129 4.193 4.320 0.003 0.000 0.209 32 K C 2.152 178.841 176.600 0.148 0.000 1.048 32 K CA 1.400 57.768 56.287 0.135 0.000 0.927 32 K CB 0.012 32.649 32.500 0.228 0.000 0.712 32 K HN -0.068 nan 8.250 nan 0.000 0.441 33 V N 1.643 121.642 119.914 0.142 0.000 2.287 33 V HA -0.313 3.809 4.120 0.003 0.000 0.248 33 V C 2.432 178.551 176.094 0.041 0.000 1.053 33 V CA 2.165 64.537 62.300 0.120 0.000 1.027 33 V CB -0.514 31.293 31.823 -0.025 0.000 0.646 33 V HN 0.496 nan 8.190 nan 0.000 0.447 34 M N -0.539 119.054 119.600 -0.013 0.000 2.144 34 M HA -0.220 4.262 4.480 0.003 0.000 0.260 34 M C 2.482 178.746 176.300 -0.059 0.000 1.067 34 M CA 1.873 57.139 55.300 -0.056 0.000 1.095 34 M CB -0.200 32.373 32.600 -0.045 0.000 1.365 34 M HN 0.254 nan 8.290 nan 0.000 0.406 35 R N 0.149 120.640 120.500 -0.014 0.000 2.055 35 R HA -0.044 4.298 4.340 0.003 0.000 0.228 35 R C 2.010 178.301 176.300 -0.014 0.000 1.143 35 R CA 1.426 57.518 56.100 -0.013 0.000 0.945 35 R CB -0.893 29.415 30.300 0.014 0.000 0.841 35 R HN 0.482 nan 8.270 nan 0.000 0.429 36 R N 0.498 121.026 120.500 0.048 0.000 2.261 36 R HA -0.151 4.191 4.340 0.003 0.000 0.236 36 R C 2.143 178.423 176.300 -0.033 0.000 1.141 36 R CA 1.492 57.652 56.100 0.099 0.000 1.001 36 R CB -0.360 30.092 30.300 0.253 0.000 0.866 36 R HN 0.141 nan 8.270 nan 0.000 0.468 37 M N 0.744 120.193 119.600 -0.251 0.000 2.115 37 M HA -0.121 4.361 4.480 0.003 0.000 0.261 37 M C 1.927 178.039 176.300 -0.314 0.000 1.079 37 M CA 1.730 56.653 55.300 -0.628 0.000 1.143 37 M CB 0.069 32.297 32.600 -0.620 0.000 1.332 37 M HN -0.048 nan 8.290 nan 0.000 0.421 38 Q N -0.305 119.383 119.800 -0.186 0.000 2.181 38 Q HA -0.243 4.099 4.340 0.003 0.000 0.205 38 Q C 1.997 177.952 176.000 -0.076 0.000 0.980 38 Q CA 1.654 57.386 55.803 -0.118 0.000 0.862 38 Q CB -0.264 28.420 28.738 -0.090 0.000 0.905 38 Q HN 0.323 nan 8.270 nan 0.000 0.429 39 K N 0.599 120.964 120.400 -0.059 0.000 2.209 39 K HA -0.154 4.168 4.320 0.003 0.000 0.204 39 K C 1.579 178.173 176.600 -0.009 0.000 1.048 39 K CA 1.125 57.402 56.287 -0.016 0.000 0.940 39 K CB 0.230 32.738 32.500 0.013 0.000 0.729 39 K HN 0.102 nan 8.250 nan 0.000 0.451 40 E N -0.498 119.675 120.200 -0.044 0.000 2.190 40 E HA 0.006 4.358 4.350 0.003 0.000 0.191 40 E C 1.886 178.481 176.600 -0.009 0.000 0.978 40 E CA 0.698 57.087 56.400 -0.019 0.000 0.839 40 E CB -0.059 29.608 29.700 -0.055 0.000 0.787 40 E HN 0.398 nan 8.360 nan 0.000 0.473 41 M N 0.790 120.368 119.600 -0.036 0.000 2.117 41 M HA -0.140 4.342 4.480 0.003 0.000 0.262 41 M C 1.451 177.777 176.300 0.044 0.000 1.065 41 M CA 1.329 56.640 55.300 0.018 0.000 1.114 41 M CB -0.322 32.277 32.600 -0.003 0.000 1.361 41 M HN -0.024 nan 8.290 nan 0.000 0.408 42 D N -0.089 120.324 120.400 0.023 0.000 2.149 42 D HA -0.114 4.528 4.640 0.003 0.000 0.201 42 D C 2.025 178.349 176.300 0.041 0.000 0.972 42 D CA 0.910 54.929 54.000 0.031 0.000 0.835 42 D CB -0.273 40.537 40.800 0.016 0.000 0.966 42 D HN 0.362 nan 8.370 nan 0.000 0.476 43 R N 0.853 121.377 120.500 0.040 0.000 2.091 43 R HA -0.119 4.223 4.340 0.003 0.000 0.238 43 R C 2.202 178.546 176.300 0.073 0.000 1.136 43 R CA 1.794 57.926 56.100 0.052 0.000 0.959 43 R CB -0.314 30.017 30.300 0.052 0.000 0.856 43 R HN 0.129 nan 8.270 nan 0.000 0.437 44 G N 0.009 108.856 108.800 0.078 0.000 2.494 44 G HA2 -0.097 3.865 3.960 0.003 0.000 0.216 44 G HA3 -0.097 3.865 3.960 0.003 0.000 0.216 44 G C 1.332 176.302 174.900 0.117 0.000 1.140 44 G CA -0.045 45.116 45.100 0.102 0.000 0.801 44 G HN 0.241 nan 8.290 nan 0.000 0.536 45 L N -0.258 121.017 121.223 0.087 0.000 2.395 45 L HA 0.208 4.550 4.340 0.003 0.000 0.218 45 L C 1.618 178.513 176.870 0.041 0.000 1.130 45 L CA -0.112 54.767 54.840 0.065 0.000 0.826 45 L CB 0.098 42.194 42.059 0.060 0.000 0.941 45 L HN 0.072 nan 8.230 nan 0.000 0.451 46 R N 0.591 121.122 120.500 0.052 0.000 2.234 46 R HA 0.042 4.384 4.340 0.003 0.000 0.324 46 R C 1.129 177.444 176.300 0.026 0.000 1.054 46 R CA -0.292 55.825 56.100 0.029 0.000 0.912 46 R CB 1.067 31.388 30.300 0.036 0.000 1.030 46 R HN -0.024 nan 8.270 nan 0.000 0.455 47 L N 4.404 125.592 121.223 -0.058 0.000 2.043 47 L HA -0.178 4.164 4.340 0.003 0.000 0.212 47 L C 1.266 178.140 176.870 0.007 0.000 1.075 47 L CA 1.996 56.738 54.840 -0.163 0.000 0.752 47 L CB -0.240 41.717 42.059 -0.170 0.000 0.891 47 L HN 0.732 nan 8.230 nan 0.000 0.432 48 E N -0.793 119.428 120.200 0.035 0.000 2.267 48 E HA -0.136 4.216 4.350 0.003 0.000 0.197 48 E C 1.657 178.323 176.600 0.110 0.000 0.998 48 E CA 1.593 58.032 56.400 0.065 0.000 0.830 48 E CB -0.215 29.509 29.700 0.040 0.000 0.751 48 E HN 0.773 nan 8.360 nan 0.000 0.491 49 T N -2.982 111.654 114.554 0.137 0.000 3.087 49 T HA 0.013 4.365 4.350 0.003 0.000 0.283 49 T C 1.386 176.182 174.700 0.161 0.000 0.956 49 T CA 0.023 62.200 62.100 0.128 0.000 0.894 49 T CB -0.272 68.643 68.868 0.079 0.000 1.160 49 T HN 0.262 nan 8.240 nan 0.000 0.532 50 H N 1.953 121.041 119.070 0.029 0.000 2.496 50 H HA -0.097 4.460 4.556 0.003 0.000 0.296 50 H C 1.522 176.871 175.328 0.035 0.000 1.107 50 H CA 1.959 58.027 56.048 0.033 0.000 1.263 50 H CB -0.137 29.643 29.762 0.030 0.000 1.369 50 H HN 0.625 nan 8.280 nan 0.000 0.541 51 E N 1.229 121.230 120.200 -0.333 0.000 2.057 51 E HA -0.105 4.247 4.350 0.003 0.000 0.190 51 E C 2.204 178.736 176.600 -0.114 0.000 0.969 51 E CA 0.717 56.909 56.400 -0.347 0.000 0.812 51 E CB 0.115 29.622 29.700 -0.322 0.000 0.777 51 E HN 0.779 nan 8.360 nan 0.000 0.455 52 E N 0.769 120.944 120.200 -0.042 0.000 2.516 52 E HA 0.066 4.418 4.350 0.003 0.000 0.199 52 E C 0.573 177.184 176.600 0.017 0.000 1.069 52 E CA 0.233 56.630 56.400 -0.005 0.000 0.876 52 E CB 0.068 29.774 29.700 0.011 0.000 0.843 52 E HN 0.204 nan 8.360 nan 0.000 0.530 53 A N 1.281 124.115 122.820 0.024 0.000 2.433 53 A HA 0.077 4.399 4.320 0.003 0.000 0.250 53 A C 1.322 178.943 177.584 0.061 0.000 1.113 53 A CA 0.425 52.492 52.037 0.051 0.000 0.794 53 A CB 0.801 19.841 19.000 0.066 0.000 1.067 53 A HN 0.186 nan 8.150 nan 0.000 0.510 54 S N -1.757 113.996 115.700 0.088 0.000 2.510 54 S HA 0.087 4.559 4.470 0.003 0.000 0.230 54 S C 0.443 175.124 174.600 0.136 0.000 1.066 54 S CA 0.620 58.888 58.200 0.112 0.000 0.941 54 S CB -0.004 63.282 63.200 0.144 0.000 0.829 54 S HN 0.545 nan 8.310 nan 0.000 0.530 55 V N 5.040 125.038 119.914 0.140 0.000 2.162 55 V HA 0.247 4.369 4.120 0.003 0.000 0.255 55 V C 0.849 177.014 176.094 0.119 0.000 1.304 55 V CA -0.393 61.998 62.300 0.153 0.000 1.198 55 V CB 0.546 32.449 31.823 0.134 0.000 1.333 55 V HN 0.331 nan 8.190 nan 0.000 0.493 56 K N 2.668 123.130 120.400 0.104 0.000 2.192 56 K HA -0.260 4.062 4.320 0.003 0.000 0.214 56 K C 1.106 177.757 176.600 0.085 0.000 1.046 56 K CA 1.299 57.634 56.287 0.079 0.000 0.937 56 K CB -0.317 32.223 32.500 0.065 0.000 0.734 56 K HN 0.626 nan 8.250 nan 0.000 0.473 57 M N -0.167 119.485 119.600 0.087 0.000 2.460 57 M HA -0.222 4.260 4.480 0.003 0.000 0.182 57 M C -0.627 175.704 176.300 0.050 0.000 0.903 57 M CA 0.737 56.081 55.300 0.073 0.000 0.555 57 M CB -2.251 30.406 32.600 0.094 0.000 1.106 57 M HN 0.067 nan 8.290 nan 0.000 0.867 58 L N 1.604 122.849 121.223 0.037 0.000 2.349 58 L HA 0.355 4.697 4.340 0.003 0.000 0.275 58 L C -1.709 175.167 176.870 0.010 0.000 1.115 58 L CA -1.733 53.133 54.840 0.042 0.000 0.820 58 L CB 0.453 42.538 42.059 0.045 0.000 1.135 58 L HN 0.110 nan 8.230 nan 0.000 0.445 59 P HA 0.073 nan 4.420 nan 0.000 0.276 59 P C 0.411 177.762 177.300 0.085 0.000 1.235 59 P CA -0.186 62.907 63.100 -0.011 0.000 0.772 59 P CB 1.043 32.742 31.700 -0.002 0.000 0.871 60 T N -0.675 113.897 114.554 0.031 0.000 3.015 60 T HA 0.041 4.393 4.350 0.003 0.000 0.250 60 T C 0.547 175.393 174.700 0.244 0.000 1.057 60 T CA 0.086 62.251 62.100 0.108 0.000 1.066 60 T CB -0.836 68.044 68.868 0.020 0.000 0.959 60 T HN 0.312 nan 8.240 nan 0.000 0.488 61 Y N 0.148 120.434 120.300 -0.023 0.000 4.490 61 Y HA -0.190 4.362 4.550 0.004 0.000 0.233 61 Y C 0.575 176.476 175.900 0.002 0.000 1.101 61 Y CA 0.277 58.372 58.100 -0.009 0.000 2.010 61 Y CB -2.188 36.277 38.460 0.008 0.000 1.622 61 Y HN 0.222 nan 8.280 nan 0.000 0.675 62 V N 1.749 121.710 119.914 0.079 0.000 3.140 62 V HA 0.046 4.168 4.120 0.003 0.000 0.379 62 V C 1.261 177.339 176.094 -0.025 0.000 1.296 62 V CA 0.444 62.776 62.300 0.052 0.000 1.351 62 V CB -0.764 31.070 31.823 0.018 0.000 1.311 62 V HN 0.294 nan 8.190 nan 0.000 0.508 63 R N -0.157 120.325 120.500 -0.030 0.000 2.995 63 R HA 0.358 4.700 4.340 0.003 0.000 0.287 63 R C 0.154 176.427 176.300 -0.046 0.000 1.168 63 R CA -0.007 56.049 56.100 -0.073 0.000 1.183 63 R CB 0.246 30.492 30.300 -0.091 0.000 1.157 63 R HN 0.237 nan 8.270 nan 0.000 0.577 64 S N -0.200 115.470 115.700 -0.050 0.000 2.423 64 S HA 0.214 4.685 4.470 0.003 0.000 0.213 64 S C -1.185 173.405 174.600 -0.017 0.000 1.131 64 S CA -0.501 57.685 58.200 -0.022 0.000 1.155 64 S CB 0.457 63.639 63.200 -0.030 0.000 1.202 64 S HN 0.782 nan 8.310 nan 0.000 0.441 65 T N 1.668 116.218 114.554 -0.008 0.000 2.926 65 T HA 0.642 4.994 4.350 0.003 0.000 0.289 65 T C -2.413 172.288 174.700 0.002 0.000 1.054 65 T CA -1.964 60.131 62.100 -0.008 0.000 1.015 65 T CB 1.201 70.061 68.868 -0.013 0.000 1.167 65 T HN 0.120 nan 8.240 nan 0.000 0.526 66 P HA -0.074 nan 4.420 nan 0.000 0.226 66 P C 1.263 178.563 177.300 0.001 0.000 1.146 66 P CA 0.786 63.887 63.100 0.002 0.000 0.773 66 P CB -0.068 31.632 31.700 -0.000 0.000 0.772 67 E N -1.037 119.163 120.200 0.001 0.000 2.204 67 E HA -0.047 4.305 4.350 0.003 0.000 0.194 67 E C 1.440 178.040 176.600 0.000 0.000 0.989 67 E CA 1.271 57.671 56.400 0.000 0.000 0.824 67 E CB -0.622 29.081 29.700 0.004 0.000 0.756 67 E HN 0.222 nan 8.360 nan 0.000 0.477 68 G N 0.377 109.179 108.800 0.003 0.000 2.551 68 G HA2 -0.206 3.756 3.960 0.003 0.000 0.186 68 G HA3 -0.206 3.756 3.960 0.003 0.000 0.186 68 G C 0.181 175.085 174.900 0.007 0.000 1.002 68 G CA -0.063 45.037 45.100 0.001 0.000 0.723 68 G HN 0.219 nan 8.290 nan 0.000 0.481 69 S N 2.139 117.848 115.700 0.015 0.000 2.544 69 S HA 0.459 4.931 4.470 0.003 0.000 0.290 69 S C -0.022 174.597 174.600 0.032 0.000 1.276 69 S CA 0.334 58.550 58.200 0.027 0.000 1.075 69 S CB 1.179 64.399 63.200 0.034 0.000 0.849 69 S HN 0.412 nan 8.310 nan 0.000 0.494 70 E N 1.812 122.041 120.200 0.048 0.000 2.299 70 E HA 0.296 4.648 4.350 0.003 0.000 0.265 70 E C 1.043 177.696 176.600 0.088 0.000 0.911 70 E CA -0.796 55.649 56.400 0.075 0.000 0.789 70 E CB 1.423 31.174 29.700 0.085 0.000 1.246 70 E HN 0.269 nan 8.360 nan 0.000 0.427 71 V N 1.396 121.342 119.914 0.054 0.000 2.261 71 V HA -0.213 3.909 4.120 0.003 0.000 0.246 71 V C 2.049 178.222 176.094 0.131 0.000 1.047 71 V CA 2.642 64.902 62.300 -0.065 0.000 1.015 71 V CB -0.700 30.781 31.823 -0.570 0.000 0.642 71 V HN 0.904 nan 8.190 nan 0.000 0.446 72 G N -0.380 108.676 108.800 0.425 0.000 2.479 72 G HA2 -0.184 3.778 3.960 0.003 0.000 0.220 72 G HA3 -0.184 3.778 3.960 0.003 0.000 0.220 72 G C 0.367 175.511 174.900 0.407 0.000 1.115 72 G CA 0.445 45.865 45.100 0.532 0.000 0.757 72 G HN 0.516 nan 8.290 nan 0.000 0.560 73 D N -0.485 120.074 120.400 0.265 0.000 2.548 73 D HA 0.350 4.992 4.640 0.003 0.000 0.231 73 D C -0.506 176.006 176.300 0.353 0.000 1.142 73 D CA 0.594 54.728 54.000 0.223 0.000 0.866 73 D CB 0.655 41.537 40.800 0.136 0.000 1.190 73 D HN 0.082 nan 8.370 nan 0.000 0.469 74 F N 1.119 121.127 119.950 0.097 0.000 2.725 74 F HA 0.331 4.860 4.527 0.004 0.000 0.311 74 F C -2.168 173.670 175.800 0.063 0.000 1.121 74 F CA -0.903 57.155 58.000 0.096 0.000 0.978 74 F CB 0.999 40.086 39.000 0.145 0.000 1.274 74 F HN 0.214 nan 8.300 nan 0.000 0.440 75 L N 5.052 125.788 121.223 -0.812 0.000 2.415 75 L HA 0.497 4.839 4.340 0.003 0.000 0.268 75 L C -0.928 175.478 176.870 -0.774 0.000 0.984 75 L CA -0.213 54.305 54.840 -0.537 0.000 0.853 75 L CB 1.307 43.197 42.059 -0.282 0.000 1.215 75 L HN 0.694 nan 8.230 nan 0.000 0.419 76 S N 4.164 119.569 115.700 -0.493 0.000 2.585 76 S HA 0.661 5.133 4.470 0.003 0.000 0.277 76 S C -0.793 173.637 174.600 -0.283 0.000 1.241 76 S CA -0.495 57.532 58.200 -0.288 0.000 1.041 76 S CB 1.399 64.632 63.200 0.056 0.000 0.987 76 S HN 0.501 nan 8.310 nan 0.000 0.512 77 L N 4.343 125.364 121.223 -0.337 0.000 2.406 77 L HA 0.525 4.867 4.340 0.003 0.000 0.270 77 L C -1.238 175.415 176.870 -0.362 0.000 0.982 77 L CA -0.229 54.363 54.840 -0.412 0.000 0.843 77 L CB 1.715 43.348 42.059 -0.710 0.000 1.225 77 L HN 0.682 nan 8.230 nan 0.000 0.412 78 D N 6.157 126.436 120.400 -0.202 0.000 2.373 78 D HA 0.331 4.973 4.640 0.003 0.000 0.227 78 D C -1.115 175.115 176.300 -0.118 0.000 1.091 78 D CA -0.310 53.585 54.000 -0.176 0.000 0.840 78 D CB 1.093 41.855 40.800 -0.062 0.000 1.060 78 D HN 0.669 nan 8.370 nan 0.000 0.502 79 L N 1.584 122.664 121.223 -0.238 0.000 2.343 79 L HA 0.921 5.263 4.340 0.003 0.000 0.278 79 L C -0.480 176.394 176.870 0.006 0.000 0.996 79 L CA -0.784 54.009 54.840 -0.079 0.000 0.831 79 L CB 1.950 43.885 42.059 -0.207 0.000 1.232 79 L HN 0.379 nan 8.230 nan 0.000 0.413 80 G N 1.682 110.542 108.800 0.100 0.000 2.417 80 G HA2 0.602 4.564 3.960 0.003 0.000 0.282 80 G HA3 0.602 4.564 3.960 0.003 0.000 0.282 80 G C -0.101 174.866 174.900 0.112 0.000 1.388 80 G CA 0.154 45.354 45.100 0.166 0.000 1.276 80 G HN 1.293 nan 8.290 nan 0.000 0.602 81 G N 1.682 110.547 108.800 0.108 0.000 2.578 81 G HA2 -0.072 3.890 3.960 0.003 0.000 0.232 81 G HA3 -0.072 3.890 3.960 0.003 0.000 0.232 81 G C 0.828 175.752 174.900 0.041 0.000 1.176 81 G CA 0.559 45.676 45.100 0.029 0.000 0.968 81 G HN 1.269 nan 8.290 nan 0.000 0.583 82 T N 1.768 116.332 114.554 0.017 0.000 3.069 82 T HA 0.326 4.677 4.350 0.003 0.000 0.252 82 T C 0.357 175.089 174.700 0.053 0.000 1.053 82 T CA 0.429 62.546 62.100 0.029 0.000 0.964 82 T CB -0.054 68.812 68.868 -0.004 0.000 1.005 82 T HN 0.446 nan 8.240 nan 0.000 0.532 83 N N 1.988 120.720 118.700 0.053 0.000 2.461 83 N HA 0.389 5.131 4.740 0.003 0.000 0.284 83 N C -1.515 174.039 175.510 0.073 0.000 1.049 83 N CA -0.526 52.541 53.050 0.028 0.000 0.889 83 N CB 1.761 40.232 38.487 -0.026 0.000 1.365 83 N HN 0.330 nan 8.380 nan 0.000 0.499 84 F N 1.342 121.281 119.950 -0.019 0.000 2.482 84 F HA 0.665 5.194 4.527 0.003 0.000 0.331 84 F C -0.114 175.644 175.800 -0.070 0.000 1.115 84 F CA -1.065 56.890 58.000 -0.076 0.000 0.955 84 F CB 1.238 40.158 39.000 -0.134 0.000 1.136 84 F HN 0.159 nan 8.300 nan 0.000 0.452 85 R N 4.047 124.502 120.500 -0.075 0.000 2.670 85 R HA 0.788 5.130 4.340 0.003 0.000 0.289 85 R C -1.063 175.155 176.300 -0.135 0.000 0.965 85 R CA -1.044 54.962 56.100 -0.158 0.000 0.899 85 R CB 1.858 32.102 30.300 -0.094 0.000 1.173 85 R HN 0.762 nan 8.270 nan 0.000 0.456 86 V N 0.099 119.847 119.914 -0.276 0.000 2.966 86 V HA 0.687 4.809 4.120 0.003 0.000 0.317 86 V C -0.150 175.713 176.094 -0.385 0.000 1.070 86 V CA -1.086 60.984 62.300 -0.383 0.000 1.008 86 V CB 1.767 33.197 31.823 -0.654 0.000 1.070 86 V HN 0.940 nan 8.190 nan 0.000 0.457 87 M N 3.836 123.241 119.600 -0.326 0.000 2.326 87 M HA 0.625 5.107 4.480 0.003 0.000 0.292 87 M C -2.293 173.893 176.300 -0.190 0.000 1.081 87 M CA -0.763 54.357 55.300 -0.300 0.000 0.919 87 M CB 1.926 34.406 32.600 -0.200 0.000 1.634 87 M HN 0.855 nan 8.290 nan 0.000 0.451 88 L N 5.622 126.768 121.223 -0.129 0.000 2.334 88 L HA 0.846 5.188 4.340 0.003 0.000 0.276 88 L C -1.646 175.210 176.870 -0.024 0.000 1.014 88 L CA -0.460 54.381 54.840 0.002 0.000 0.815 88 L CB 2.082 44.205 42.059 0.107 0.000 1.268 88 L HN 0.575 nan 8.230 nan 0.000 0.428 89 V N 4.601 124.539 119.914 0.039 0.000 2.612 89 V HA 0.554 4.675 4.120 0.003 0.000 0.301 89 V C -0.992 175.153 176.094 0.084 0.000 1.059 89 V CA -0.811 61.532 62.300 0.071 0.000 0.886 89 V CB 1.783 33.709 31.823 0.172 0.000 1.007 89 V HN 0.817 nan 8.190 nan 0.000 0.426 90 K N 3.441 123.857 120.400 0.026 0.000 2.482 90 K HA 0.795 5.117 4.320 0.003 0.000 0.251 90 K C -1.421 175.134 176.600 -0.075 0.000 0.936 90 K CA -0.803 55.487 56.287 0.005 0.000 0.791 90 K CB 2.419 34.911 32.500 -0.014 0.000 1.213 90 K HN 0.261 nan 8.250 nan 0.000 0.428 91 V N 2.424 122.278 119.914 -0.101 0.000 2.614 91 V HA 0.398 4.520 4.120 0.003 0.000 0.291 91 V C 0.722 176.628 176.094 -0.312 0.000 1.049 91 V CA 0.371 62.474 62.300 -0.327 0.000 1.038 91 V CB 1.074 32.699 31.823 -0.330 0.000 0.980 91 V HN 0.974 nan 8.190 nan 0.000 0.481 92 G N 2.584 111.134 108.800 -0.417 0.000 3.013 92 G HA2 0.524 4.485 3.960 0.003 0.000 0.278 92 G HA3 0.524 4.485 3.960 0.003 0.000 0.278 92 G C 0.163 174.890 174.900 -0.288 0.000 1.353 92 G CA -0.180 44.760 45.100 -0.268 0.000 1.043 92 G HN 0.604 nan 8.290 nan 0.000 0.523 93 E N -1.510 118.602 120.200 -0.146 0.000 2.152 93 E HA 0.389 4.741 4.350 0.003 0.000 0.195 93 E C 0.958 177.534 176.600 -0.040 0.000 0.934 93 E CA 0.780 57.133 56.400 -0.079 0.000 0.869 93 E CB 0.522 30.202 29.700 -0.033 0.000 0.842 93 E HN 1.113 nan 8.360 nan 0.000 0.472 94 G N 0.945 109.723 108.800 -0.037 0.000 2.570 94 G HA2 -0.164 3.797 3.960 0.003 0.000 0.686 94 G HA3 -0.164 3.797 3.960 0.003 0.000 0.686 94 G C -0.327 174.571 174.900 -0.004 0.000 1.257 94 G CA -0.181 44.910 45.100 -0.015 0.000 0.846 94 G HN 0.137 nan 8.290 nan 0.000 0.627 95 E N 0.067 120.267 120.200 -0.000 0.000 2.455 95 E HA 0.078 4.430 4.350 0.003 0.000 0.202 95 E C 1.781 178.385 176.600 0.008 0.000 1.045 95 E CA 1.760 58.161 56.400 0.002 0.000 0.872 95 E CB 0.112 29.814 29.700 0.003 0.000 0.792 95 E HN 0.552 nan 8.360 nan 0.000 0.542 96 E N -1.934 118.274 120.200 0.014 0.000 2.508 96 E HA 0.267 4.619 4.350 0.003 0.000 0.217 96 E C 0.971 177.584 176.600 0.023 0.000 0.896 96 E CA 0.534 56.946 56.400 0.019 0.000 1.118 96 E CB 1.145 30.860 29.700 0.025 0.000 1.133 96 E HN 0.128 nan 8.360 nan 0.000 0.526 97 G N 1.293 110.107 108.800 0.023 0.000 2.131 97 G HA2 -0.340 3.622 3.960 0.003 0.000 0.223 97 G HA3 -0.340 3.622 3.960 0.003 0.000 0.223 97 G C 0.606 175.537 174.900 0.053 0.000 0.990 97 G CA 0.570 45.687 45.100 0.029 0.000 0.671 97 G HN 0.247 nan 8.290 nan 0.000 0.521 98 Q N -1.771 118.066 119.800 0.061 0.000 1.376 98 Q HA 0.387 4.729 4.340 0.003 0.000 0.623 98 Q C 0.691 176.802 176.000 0.184 0.000 0.932 98 Q CA 1.372 57.235 55.803 0.101 0.000 0.900 98 Q CB 0.181 28.977 28.738 0.096 0.000 0.934 98 Q HN 0.708 nan 8.270 nan 0.000 0.343 99 W N -0.271 120.986 121.300 -0.072 0.000 4.179 99 W HA 0.388 5.050 4.660 0.003 0.000 0.279 99 W C -1.573 174.898 176.519 -0.079 0.000 1.268 99 W CA -0.164 57.103 57.345 -0.131 0.000 1.284 99 W CB 1.221 30.495 29.460 -0.311 0.000 1.216 99 W HN 0.488 nan 8.180 nan 0.000 0.509 100 S N 2.407 117.899 115.700 -0.347 0.000 2.661 100 S HA 0.860 5.332 4.470 0.003 0.000 0.285 100 S C -1.082 173.224 174.600 -0.491 0.000 1.138 100 S CA -0.488 57.566 58.200 -0.242 0.000 0.855 100 S CB 1.806 64.923 63.200 -0.138 0.000 1.136 100 S HN 1.305 nan 8.310 nan 0.000 0.484 101 V N -1.175 118.593 119.914 -0.244 0.000 2.629 101 V HA 0.550 4.672 4.120 0.003 0.000 0.263 101 V C -0.651 175.380 176.094 -0.105 0.000 0.959 101 V CA -0.941 61.227 62.300 -0.219 0.000 0.869 101 V CB 0.533 32.253 31.823 -0.172 0.000 1.060 101 V HN 0.785 nan 8.190 nan 0.000 0.474 102 K N 1.419 121.766 120.400 -0.088 0.000 2.258 102 K HA 0.572 4.894 4.320 0.003 0.000 0.264 102 K C 0.090 176.674 176.600 -0.026 0.000 1.007 102 K CA 0.248 56.512 56.287 -0.038 0.000 0.941 102 K CB 1.736 34.221 32.500 -0.025 0.000 0.966 102 K HN 0.804 nan 8.250 nan 0.000 0.480 103 T N 2.326 116.879 114.554 -0.002 0.000 2.893 103 T HA 0.417 4.769 4.350 0.003 0.000 0.293 103 T C -1.414 173.276 174.700 -0.017 0.000 1.027 103 T CA -0.815 61.266 62.100 -0.032 0.000 0.988 103 T CB 0.601 69.473 68.868 0.006 0.000 1.043 103 T HN 0.217 nan 8.240 nan 0.000 0.461 104 K N 3.944 124.274 120.400 -0.117 0.000 2.613 104 K HA 0.346 4.668 4.320 0.003 0.000 0.248 104 K C -1.270 175.232 176.600 -0.164 0.000 0.959 104 K CA -0.681 55.600 56.287 -0.011 0.000 0.855 104 K CB 1.274 33.836 32.500 0.102 0.000 1.143 104 K HN 0.702 nan 8.250 nan 0.000 0.437 105 H N 0.759 119.845 119.070 0.027 0.000 2.479 105 H HA 0.484 5.042 4.556 0.003 0.000 0.335 105 H C -0.379 174.913 175.328 -0.060 0.000 1.142 105 H CA -0.479 55.540 56.048 -0.048 0.000 1.234 105 H CB 1.409 31.146 29.762 -0.042 0.000 1.503 105 H HN 0.139 nan 8.280 nan 0.000 0.510 106 Q N 2.073 121.848 119.800 -0.041 0.000 2.281 106 Q HA 0.223 4.565 4.340 0.003 0.000 0.263 106 Q C -1.507 174.462 176.000 -0.052 0.000 0.989 106 Q CA -0.621 55.150 55.803 -0.054 0.000 0.852 106 Q CB 2.305 31.010 28.738 -0.055 0.000 1.337 106 Q HN 0.715 nan 8.270 nan 0.000 0.418 107 M N 4.783 124.329 119.600 -0.091 0.000 2.114 107 M HA 0.393 4.875 4.480 0.003 0.000 0.332 107 M C -1.564 174.617 176.300 -0.198 0.000 1.014 107 M CA -0.434 54.795 55.300 -0.118 0.000 0.956 107 M CB 0.515 33.044 32.600 -0.118 0.000 1.551 107 M HN 0.529 nan 8.290 nan 0.000 0.427 108 Y N 1.640 121.582 120.300 -0.597 0.000 2.352 108 Y HA 0.449 5.001 4.550 0.003 0.000 0.326 108 Y C 0.518 176.144 175.900 -0.457 0.000 1.166 108 Y CA -0.616 57.139 58.100 -0.574 0.000 1.182 108 Y CB 1.643 39.583 38.460 -0.867 0.000 1.216 108 Y HN 0.627 nan 8.280 nan 0.000 0.474 109 S N 2.703 118.379 115.700 -0.040 0.000 2.454 109 S HA 0.598 5.070 4.470 0.003 0.000 0.306 109 S C -0.762 173.926 174.600 0.148 0.000 1.100 109 S CA -0.699 57.510 58.200 0.016 0.000 1.087 109 S CB 0.087 63.274 63.200 -0.022 0.000 1.019 109 S HN 0.514 nan 8.310 nan 0.000 0.480 110 I N 5.983 126.635 120.570 0.137 0.000 2.379 110 I HA 0.255 4.427 4.170 0.003 0.000 0.290 110 I C -1.993 174.054 176.117 -0.116 0.000 1.063 110 I CA -2.001 59.325 61.300 0.044 0.000 1.351 110 I CB 0.579 38.644 38.000 0.108 0.000 1.410 110 I HN 0.445 nan 8.210 nan 0.000 0.505 111 P HA -0.085 nan 4.420 nan 0.000 0.267 111 P C 0.809 178.027 177.300 -0.136 0.000 1.201 111 P CA 0.028 63.007 63.100 -0.201 0.000 0.775 111 P CB 0.666 32.196 31.700 -0.283 0.000 0.854 112 E N 2.097 122.244 120.200 -0.087 0.000 2.077 112 E HA -0.253 4.099 4.350 0.003 0.000 0.193 112 E C 0.987 177.551 176.600 -0.060 0.000 0.989 112 E CA 1.456 57.820 56.400 -0.060 0.000 0.800 112 E CB -0.186 29.488 29.700 -0.043 0.000 0.746 112 E HN 0.531 nan 8.360 nan 0.000 0.452 113 D N -0.423 119.936 120.400 -0.068 0.000 2.392 113 D HA -0.109 4.533 4.640 0.003 0.000 0.228 113 D C 1.245 177.506 176.300 -0.065 0.000 1.003 113 D CA 0.904 54.871 54.000 -0.055 0.000 0.917 113 D CB 0.343 41.114 40.800 -0.050 0.000 0.890 113 D HN 0.241 nan 8.370 nan 0.000 0.532 114 A N 0.101 122.862 122.820 -0.098 0.000 1.999 114 A HA 0.167 4.489 4.320 0.003 0.000 0.200 114 A C 2.098 179.641 177.584 -0.068 0.000 1.363 114 A CA 0.028 52.002 52.037 -0.105 0.000 0.844 114 A CB -0.053 18.813 19.000 -0.223 0.000 0.954 114 A HN 0.065 nan 8.150 nan 0.000 0.481 115 M N 1.590 121.151 119.600 -0.066 0.000 2.213 115 M HA -0.097 4.385 4.480 0.003 0.000 0.263 115 M C 1.708 177.998 176.300 -0.017 0.000 1.062 115 M CA 2.203 57.483 55.300 -0.034 0.000 1.105 115 M CB -0.935 31.650 32.600 -0.026 0.000 1.385 115 M HN 0.529 nan 8.290 nan 0.000 0.417 116 T N -2.297 112.246 114.554 -0.018 0.000 3.244 116 T HA 0.419 4.771 4.350 0.003 0.000 0.254 116 T C 0.785 175.485 174.700 -0.001 0.000 1.024 116 T CA -0.015 62.082 62.100 -0.005 0.000 0.920 116 T CB -0.486 68.378 68.868 -0.007 0.000 1.042 116 T HN 0.307 nan 8.240 nan 0.000 0.572 117 G N 1.379 110.178 108.800 -0.002 0.000 2.849 117 G HA2 0.602 4.564 3.960 0.003 0.000 0.174 117 G HA3 0.602 4.564 3.960 0.003 0.000 0.174 117 G C -0.208 174.706 174.900 0.024 0.000 1.370 117 G CA -0.258 44.847 45.100 0.008 0.000 1.040 117 G HN 0.560 nan 8.290 nan 0.000 0.582 118 T N -2.926 111.650 114.554 0.036 0.000 2.945 118 T HA 0.572 4.924 4.350 0.003 0.000 0.286 118 T C 1.514 176.265 174.700 0.086 0.000 1.025 118 T CA 0.368 62.501 62.100 0.056 0.000 1.039 118 T CB 1.606 70.506 68.868 0.053 0.000 1.068 118 T HN 0.876 nan 8.240 nan 0.000 0.497 119 A N 1.404 124.297 122.820 0.121 0.000 1.915 119 A HA -0.207 4.115 4.320 0.003 0.000 0.220 119 A C 2.235 179.978 177.584 0.265 0.000 1.198 119 A CA 1.937 54.109 52.037 0.224 0.000 0.647 119 A CB -0.959 18.171 19.000 0.217 0.000 0.825 119 A HN 0.931 nan 8.150 nan 0.000 0.456 120 E N -0.214 120.084 120.200 0.164 0.000 2.048 120 E HA -0.270 4.082 4.350 0.003 0.000 0.202 120 E C 2.108 178.797 176.600 0.147 0.000 1.021 120 E CA 1.776 58.260 56.400 0.139 0.000 0.825 120 E CB -0.720 29.030 29.700 0.083 0.000 0.756 120 E HN 0.762 nan 8.360 nan 0.000 0.454 121 M N 0.486 120.149 119.600 0.105 0.000 2.086 121 M HA -0.129 4.353 4.480 0.003 0.000 0.261 121 M C 2.627 178.979 176.300 0.086 0.000 1.067 121 M CA 1.120 56.470 55.300 0.084 0.000 1.116 121 M CB -0.350 32.279 32.600 0.049 0.000 1.348 121 M HN 0.072 nan 8.290 nan 0.000 0.407 122 L N -0.397 120.857 121.223 0.052 0.000 1.990 122 L HA -0.265 4.077 4.340 0.003 0.000 0.213 122 L C 2.242 179.042 176.870 -0.117 0.000 1.072 122 L CA 1.824 56.629 54.840 -0.058 0.000 0.755 122 L CB -0.293 41.669 42.059 -0.163 0.000 0.889 122 L HN 0.144 nan 8.230 nan 0.000 0.432 123 F N 0.000 119.962 119.950 0.019 0.000 2.186 123 F HA -0.215 4.313 4.527 0.002 0.000 0.299 123 F C 2.254 178.056 175.800 0.003 0.000 1.090 123 F CA 1.216 59.202 58.000 -0.023 0.000 1.307 123 F CB -0.415 38.574 39.000 -0.018 0.000 1.019 123 F HN 0.171 nan 8.300 nan 0.000 0.489 124 D N -0.731 119.789 120.400 0.200 0.000 2.203 124 D HA -0.276 4.366 4.640 0.003 0.000 0.199 124 D C 1.871 178.262 176.300 0.152 0.000 0.997 124 D CA 1.394 55.483 54.000 0.149 0.000 0.863 124 D CB -0.517 40.363 40.800 0.135 0.000 0.928 124 D HN 0.383 nan 8.370 nan 0.000 0.458 125 Y N 0.838 121.150 120.300 0.021 0.000 2.130 125 Y HA -0.101 4.451 4.550 0.003 0.000 0.287 125 Y C 2.410 178.321 175.900 0.017 0.000 1.124 125 Y CA 1.040 59.160 58.100 0.034 0.000 1.118 125 Y CB -0.121 38.362 38.460 0.039 0.000 0.994 125 Y HN -0.146 nan 8.280 nan 0.000 0.497 126 I N -0.547 119.929 120.570 -0.155 0.000 2.236 126 I HA -0.399 3.773 4.170 0.003 0.000 0.249 126 I C 2.692 178.674 176.117 -0.225 0.000 1.102 126 I CA 1.565 62.623 61.300 -0.404 0.000 1.365 126 I CB -0.741 36.872 38.000 -0.644 0.000 1.051 126 I HN 0.261 nan 8.210 nan 0.000 0.420 127 S N 0.627 116.277 115.700 -0.083 0.000 2.363 127 S HA -0.295 4.177 4.470 0.003 0.000 0.218 127 S C 2.048 176.609 174.600 -0.064 0.000 1.035 127 S CA 2.071 60.249 58.200 -0.037 0.000 1.043 127 S CB -0.316 62.900 63.200 0.027 0.000 0.986 127 S HN 0.523 nan 8.310 nan 0.000 0.423 128 E N -0.276 119.891 120.200 -0.056 0.000 2.086 128 E HA -0.237 4.115 4.350 0.003 0.000 0.205 128 E C 2.270 178.824 176.600 -0.076 0.000 1.027 128 E CA 1.967 58.340 56.400 -0.046 0.000 0.830 128 E CB -0.448 29.238 29.700 -0.025 0.000 0.751 128 E HN 0.674 nan 8.360 nan 0.000 0.456 129 C N 0.385 119.566 119.300 -0.198 0.000 2.393 129 C HA -0.184 4.278 4.460 0.003 0.000 0.276 129 C C 2.608 177.501 174.990 -0.162 0.000 1.215 129 C CA 0.885 59.783 59.018 -0.200 0.000 1.743 129 C CB -1.071 26.381 27.740 -0.479 0.000 2.044 129 C HN 0.509 nan 8.230 nan 0.000 0.464 130 I N 1.019 121.482 120.570 -0.178 0.000 2.091 130 I HA -0.272 3.900 4.170 0.003 0.000 0.239 130 I C 2.776 178.909 176.117 0.026 0.000 1.061 130 I CA 2.179 63.442 61.300 -0.062 0.000 1.317 130 I CB -0.838 37.112 38.000 -0.084 0.000 1.031 130 I HN 0.436 nan 8.210 nan 0.000 0.401 131 S N 0.708 116.402 115.700 -0.009 0.000 2.378 131 S HA -0.361 4.111 4.470 0.003 0.000 0.229 131 S C 1.769 176.376 174.600 0.011 0.000 1.052 131 S CA 2.559 60.754 58.200 -0.008 0.000 1.084 131 S CB -0.543 62.659 63.200 0.002 0.000 0.950 131 S HN 0.554 nan 8.310 nan 0.000 0.440 132 D N -0.402 120.032 120.400 0.056 0.000 2.087 132 D HA -0.173 4.469 4.640 0.003 0.000 0.192 132 D C 1.803 178.185 176.300 0.138 0.000 0.993 132 D CA 1.696 55.755 54.000 0.099 0.000 0.828 132 D CB -0.592 40.302 40.800 0.157 0.000 0.968 132 D HN 0.454 nan 8.370 nan 0.000 0.448 133 F N 0.939 120.935 119.950 0.076 0.000 2.085 133 F HA -0.226 4.302 4.527 0.003 0.000 0.299 133 F C 1.875 177.708 175.800 0.055 0.000 1.096 133 F CA 1.578 59.637 58.000 0.097 0.000 1.227 133 F CB -0.579 38.418 39.000 -0.005 0.000 0.983 133 F HN 0.080 nan 8.300 nan 0.000 0.482 134 L N -0.233 120.825 121.223 -0.276 0.000 2.027 134 L HA -0.201 4.140 4.340 0.003 0.000 0.206 134 L C 2.343 179.069 176.870 -0.239 0.000 1.074 134 L CA 1.734 56.349 54.840 -0.375 0.000 0.745 134 L CB -1.044 40.894 42.059 -0.202 0.000 0.898 134 L HN 0.146 nan 8.230 nan 0.000 0.433 135 D N 0.729 121.045 120.400 -0.140 0.000 2.116 135 D HA -0.279 4.363 4.640 0.003 0.000 0.193 135 D C 2.134 178.384 176.300 -0.084 0.000 0.998 135 D CA 1.509 55.446 54.000 -0.104 0.000 0.836 135 D CB -0.001 40.766 40.800 -0.055 0.000 0.951 135 D HN 0.078 nan 8.370 nan 0.000 0.449 136 K N -1.395 118.978 120.400 -0.045 0.000 2.360 136 K HA -0.150 4.172 4.320 0.003 0.000 0.201 136 K C 0.663 177.150 176.600 -0.189 0.000 1.046 136 K CA 0.982 57.235 56.287 -0.056 0.000 0.945 136 K CB -0.053 32.474 32.500 0.045 0.000 0.750 136 K HN 0.296 nan 8.250 nan 0.000 0.464 137 H N -0.114 118.790 119.070 -0.277 0.000 2.674 137 H HA 0.230 4.787 4.556 0.003 0.000 0.274 137 H C -0.610 174.592 175.328 -0.209 0.000 1.121 137 H CA -0.149 55.741 56.048 -0.264 0.000 1.132 137 H CB 0.692 30.206 29.762 -0.415 0.000 1.606 137 H HN 0.133 nan 8.280 nan 0.000 0.558 138 Q N 0.286 120.027 119.800 -0.099 0.000 2.451 138 Q HA -0.191 4.151 4.340 0.003 0.000 0.305 138 Q C -0.237 175.703 176.000 -0.100 0.000 1.345 138 Q CA 0.380 56.126 55.803 -0.094 0.000 0.854 138 Q CB -0.741 27.953 28.738 -0.074 0.000 1.162 138 Q HN 0.439 nan 8.270 nan 0.000 0.440 139 M N 0.014 119.529 119.600 -0.142 0.000 2.785 139 M HA 0.205 4.687 4.480 0.003 0.000 0.374 139 M C -0.190 176.009 176.300 -0.167 0.000 1.221 139 M CA -0.210 55.006 55.300 -0.140 0.000 0.912 139 M CB 0.583 33.083 32.600 -0.166 0.000 1.355 139 M HN -0.015 nan 8.290 nan 0.000 0.513 140 K N 0.271 120.540 120.400 -0.218 0.000 2.205 140 K HA 0.297 4.619 4.320 0.003 0.000 0.279 140 K C 0.484 176.862 176.600 -0.370 0.000 1.027 140 K CA 0.561 56.608 56.287 -0.400 0.000 0.932 140 K CB 0.347 32.511 32.500 -0.561 0.000 1.032 140 K HN 0.294 nan 8.250 nan 0.000 0.466 141 H N 1.549 120.588 119.070 -0.051 0.000 3.641 141 H HA -0.177 4.381 4.556 0.003 0.000 0.193 141 H C 0.448 175.742 175.328 -0.056 0.000 1.013 141 H CA 1.076 57.084 56.048 -0.067 0.000 1.212 141 H CB -0.732 28.952 29.762 -0.130 0.000 1.089 141 H HN 0.616 nan 8.280 nan 0.000 0.339 142 K N 1.702 122.112 120.400 0.018 0.000 2.362 142 K HA -0.035 4.287 4.320 0.003 0.000 0.200 142 K C 0.905 177.520 176.600 0.024 0.000 1.046 142 K CA 0.752 57.047 56.287 0.012 0.000 0.952 142 K CB 0.092 32.582 32.500 -0.017 0.000 0.753 142 K HN 0.523 nan 8.250 nan 0.000 0.466 143 K N 1.124 121.531 120.400 0.012 0.000 5.294 143 K HA -0.179 4.143 4.320 0.003 0.000 0.344 143 K C -0.870 175.741 176.600 0.018 0.000 0.909 143 K CA 0.180 56.463 56.287 -0.007 0.000 1.081 143 K CB -1.469 31.025 32.500 -0.010 0.000 1.814 143 K HN 0.265 nan 8.250 nan 0.000 0.407 144 L N 0.224 121.448 121.223 0.003 0.000 2.323 144 L HA 0.820 5.162 4.340 0.003 0.000 0.265 144 L C -2.404 174.476 176.870 0.016 0.000 1.012 144 L CA -3.068 51.790 54.840 0.030 0.000 0.820 144 L CB 1.566 43.633 42.059 0.014 0.000 1.334 144 L HN -0.013 nan 8.230 nan 0.000 0.427 145 P HA 0.057 nan 4.420 nan 0.000 0.262 145 P C -0.978 176.251 177.300 -0.119 0.000 1.182 145 P CA 0.217 63.386 63.100 0.114 0.000 0.761 145 P CB 0.482 32.404 31.700 0.368 0.000 0.795 146 L N 4.578 125.776 121.223 -0.041 0.000 2.316 146 L HA 0.651 4.993 4.340 0.003 0.000 0.280 146 L C 0.227 177.155 176.870 0.096 0.000 1.006 146 L CA -0.112 54.662 54.840 -0.111 0.000 0.836 146 L CB 0.832 42.937 42.059 0.076 0.000 1.221 146 L HN 0.406 nan 8.230 nan 0.000 0.418 147 G N 3.209 111.909 108.800 -0.166 0.000 2.451 147 G HA2 0.565 4.527 3.960 0.003 0.000 0.303 147 G HA3 0.565 4.527 3.960 0.003 0.000 0.303 147 G C -1.406 173.689 174.900 0.325 0.000 1.166 147 G CA -0.292 45.014 45.100 0.344 0.000 0.884 147 G HN 0.356 nan 8.290 nan 0.000 0.514 148 F N 0.281 120.278 119.950 0.078 0.000 2.539 148 F HA 0.534 5.063 4.527 0.003 0.000 0.318 148 F C 0.559 176.345 175.800 -0.023 0.000 1.135 148 F CA -0.797 57.186 58.000 -0.028 0.000 0.915 148 F CB 2.425 41.450 39.000 0.042 0.000 1.176 148 F HN 0.553 nan 8.300 nan 0.000 0.440 149 T N -0.352 114.127 114.554 -0.125 0.000 2.916 149 T HA 0.814 5.166 4.350 0.003 0.000 0.292 149 T C -1.188 173.278 174.700 -0.390 0.000 1.055 149 T CA -0.838 61.241 62.100 -0.035 0.000 1.009 149 T CB 2.013 70.905 68.868 0.040 0.000 1.118 149 T HN 0.138 nan 8.240 nan 0.000 0.497 150 F N 1.331 121.357 119.950 0.126 0.000 2.539 150 F HA 0.623 5.151 4.527 0.003 0.000 0.318 150 F C 0.478 176.352 175.800 0.124 0.000 1.135 150 F CA -0.720 57.355 58.000 0.125 0.000 0.915 150 F CB 2.288 41.361 39.000 0.122 0.000 1.176 150 F HN 0.839 nan 8.300 nan 0.000 0.440 151 S N 2.118 117.978 115.700 0.266 0.000 2.568 151 S HA 0.808 5.280 4.470 0.003 0.000 0.302 151 S C -1.427 173.365 174.600 0.321 0.000 1.082 151 S CA -0.662 57.677 58.200 0.232 0.000 1.009 151 S CB 2.257 65.538 63.200 0.135 0.000 1.069 151 S HN 0.426 nan 8.310 nan 0.000 0.500 152 F N 1.880 121.881 119.950 0.085 0.000 2.499 152 F HA 0.589 5.118 4.527 0.003 0.000 0.333 152 F C -2.674 173.155 175.800 0.047 0.000 1.138 152 F CA -1.898 56.144 58.000 0.071 0.000 0.945 152 F CB 1.191 40.231 39.000 0.067 0.000 1.181 152 F HN 0.469 nan 8.300 nan 0.000 0.435 153 P HA 0.337 nan 4.420 nan 0.000 0.268 153 P C -1.411 175.694 177.300 -0.325 0.000 1.204 153 P CA -0.122 62.815 63.100 -0.272 0.000 0.768 153 P CB 0.954 32.490 31.700 -0.274 0.000 0.842 154 V N 4.099 123.933 119.914 -0.134 0.000 2.532 154 V HA 0.242 4.363 4.120 0.003 0.000 0.294 154 V C 0.391 176.468 176.094 -0.029 0.000 1.036 154 V CA -0.819 61.442 62.300 -0.065 0.000 0.876 154 V CB 1.544 33.384 31.823 0.029 0.000 1.012 154 V HN 0.523 nan 8.190 nan 0.000 0.432 155 R N 1.988 122.476 120.500 -0.021 0.000 2.802 155 R HA 0.087 4.429 4.340 0.003 0.000 0.264 155 R C 0.665 177.015 176.300 0.083 0.000 0.996 155 R CA 0.131 56.243 56.100 0.019 0.000 1.123 155 R CB 0.388 30.699 30.300 0.018 0.000 0.996 155 R HN 0.782 nan 8.270 nan 0.000 0.444 181 V N -0.300 119.601 119.914 -0.021 0.000 2.219 181 V HA -0.239 3.883 4.120 0.003 0.000 0.248 181 V C 2.471 178.423 176.094 -0.237 0.000 1.053 181 V CA 1.837 64.104 62.300 -0.055 0.000 1.009 181 V CB -1.181 30.899 31.823 0.429 0.000 0.636 181 V HN 0.596 nan 8.190 nan 0.000 0.445 182 V N 2.068 121.793 119.914 -0.314 0.000 2.311 182 V HA -0.292 3.830 4.120 0.003 0.000 0.256 182 V C 2.448 178.412 176.094 -0.217 0.000 1.077 182 V CA 3.016 65.095 62.300 -0.368 0.000 1.067 182 V CB -1.274 30.283 31.823 -0.443 0.000 0.659 182 V HN 0.716 nan 8.190 nan 0.000 0.451 183 G N -0.917 107.758 108.800 -0.209 0.000 2.424 183 G HA2 -0.169 3.793 3.960 0.003 0.000 0.214 183 G HA3 -0.169 3.793 3.960 0.003 0.000 0.214 183 G C 1.486 176.251 174.900 -0.226 0.000 1.202 183 G CA 0.935 45.932 45.100 -0.172 0.000 0.793 183 G HN 0.534 nan 8.290 nan 0.000 0.534 184 L N -0.069 120.945 121.223 -0.349 0.000 2.034 184 L HA -0.174 4.168 4.340 0.003 0.000 0.217 184 L C 2.738 179.315 176.870 -0.488 0.000 1.077 184 L CA 0.984 55.532 54.840 -0.488 0.000 0.769 184 L CB -0.585 40.941 42.059 -0.889 0.000 0.890 184 L HN 0.234 nan 8.230 nan 0.000 0.435 185 L N -0.176 120.714 121.223 -0.556 0.000 2.012 185 L HA -0.221 4.121 4.340 0.003 0.000 0.210 185 L C 2.709 179.532 176.870 -0.079 0.000 1.073 185 L CA 1.724 56.445 54.840 -0.198 0.000 0.748 185 L CB -0.589 41.472 42.059 0.004 0.000 0.891 185 L HN 0.085 nan 8.230 nan 0.000 0.431 186 R N -0.313 120.134 120.500 -0.089 0.000 2.097 186 R HA -0.221 4.121 4.340 0.003 0.000 0.236 186 R C 1.928 178.202 176.300 -0.043 0.000 1.135 186 R CA 2.252 58.320 56.100 -0.053 0.000 0.934 186 R CB -0.598 29.665 30.300 -0.061 0.000 0.846 186 R HN 0.506 nan 8.270 nan 0.000 0.431 187 D N -0.030 120.333 120.400 -0.061 0.000 2.133 187 D HA -0.230 4.412 4.640 0.003 0.000 0.192 187 D C 1.771 178.065 176.300 -0.010 0.000 1.001 187 D CA 1.826 55.804 54.000 -0.036 0.000 0.844 187 D CB -0.190 40.584 40.800 -0.044 0.000 0.944 187 D HN 0.361 nan 8.370 nan 0.000 0.447 188 A N 0.640 123.459 122.820 -0.000 0.000 1.851 188 A HA -0.187 4.135 4.320 0.003 0.000 0.216 188 A C 2.279 179.881 177.584 0.030 0.000 1.195 188 A CA 1.271 53.332 52.037 0.040 0.000 0.622 188 A CB -0.979 18.075 19.000 0.090 0.000 0.831 188 A HN 0.211 nan 8.150 nan 0.000 0.444 189 I N -0.566 120.017 120.570 0.022 0.000 2.185 189 I HA -0.321 3.851 4.170 0.003 0.000 0.246 189 I C 2.654 178.780 176.117 0.016 0.000 1.088 189 I CA 1.783 63.096 61.300 0.021 0.000 1.347 189 I CB -0.322 37.688 38.000 0.016 0.000 1.041 189 I HN 0.311 nan 8.210 nan 0.000 0.415 190 K N 1.175 121.578 120.400 0.005 0.000 2.001 190 K HA -0.154 4.168 4.320 0.003 0.000 0.208 190 K C 2.248 178.847 176.600 -0.001 0.000 1.048 190 K CA 1.476 57.762 56.287 -0.002 0.000 0.932 190 K CB -0.195 32.298 32.500 -0.010 0.000 0.715 190 K HN 0.235 nan 8.250 nan 0.000 0.437 191 R N 0.369 120.873 120.500 0.007 0.000 2.119 191 R HA -0.098 4.244 4.340 0.003 0.000 0.246 191 R C 2.122 178.428 176.300 0.011 0.000 1.146 191 R CA 1.394 57.500 56.100 0.010 0.000 0.962 191 R CB -0.211 30.102 30.300 0.022 0.000 0.863 191 R HN 0.165 nan 8.270 nan 0.000 0.442 192 R N -0.513 119.997 120.500 0.018 0.000 2.294 192 R HA -0.149 4.193 4.340 0.003 0.000 0.250 192 R C 1.611 177.914 176.300 0.005 0.000 1.181 192 R CA 1.205 57.317 56.100 0.020 0.000 1.016 192 R CB -0.665 29.653 30.300 0.031 0.000 0.869 192 R HN 0.617 nan 8.270 nan 0.000 0.476 193 G N 0.742 109.534 108.800 -0.013 0.000 2.220 193 G HA2 -0.284 3.678 3.960 0.003 0.000 0.269 193 G HA3 -0.284 3.678 3.960 0.003 0.000 0.269 193 G C 0.037 174.891 174.900 -0.076 0.000 0.977 193 G CA 0.842 45.917 45.100 -0.041 0.000 0.634 193 G HN 0.377 nan 8.290 nan 0.000 0.539 194 D N -0.655 119.719 120.400 -0.044 0.000 2.506 194 D HA 0.495 5.137 4.640 0.003 0.000 0.272 194 D C 0.625 176.889 176.300 -0.059 0.000 1.214 194 D CA -0.757 53.210 54.000 -0.055 0.000 1.067 194 D CB 0.160 41.001 40.800 0.068 0.000 1.117 194 D HN 0.032 nan 8.370 nan 0.000 0.578 195 F N 0.945 120.917 119.950 0.036 0.000 2.593 195 F HA -0.050 4.480 4.527 0.004 0.000 0.393 195 F C 1.498 177.331 175.800 0.055 0.000 1.037 195 F CA 0.554 58.566 58.000 0.020 0.000 1.195 195 F CB 0.160 39.130 39.000 -0.050 0.000 1.034 195 F HN 0.019 nan 8.300 nan 0.000 0.552 196 E N 5.027 125.342 120.200 0.191 0.000 2.325 196 E HA 0.098 4.450 4.350 0.003 0.000 0.295 196 E C 0.329 176.996 176.600 0.112 0.000 1.461 196 E CA 0.044 56.512 56.400 0.113 0.000 1.698 196 E CB 0.129 29.857 29.700 0.047 0.000 1.496 196 E HN 0.713 nan 8.360 nan 0.000 0.474 197 M N 0.433 120.133 119.600 0.167 0.000 2.504 197 M HA 0.076 4.558 4.480 0.003 0.000 0.370 197 M C 0.425 176.771 176.300 0.077 0.000 1.110 197 M CA 0.007 55.372 55.300 0.108 0.000 0.938 197 M CB 0.741 33.415 32.600 0.123 0.000 1.460 197 M HN 0.081 nan 8.290 nan 0.000 0.535 198 D N 0.235 120.672 120.400 0.061 0.000 2.087 198 D HA -0.037 4.605 4.640 0.003 0.000 0.201 198 D C 0.973 177.259 176.300 -0.024 0.000 0.980 198 D CA 1.500 55.501 54.000 0.002 0.000 0.849 198 D CB 0.067 40.862 40.800 -0.008 0.000 1.001 198 D HN 0.312 nan 8.370 nan 0.000 0.452 199 V N -2.014 117.885 119.914 -0.025 0.000 3.229 199 V HA 0.779 4.901 4.120 0.003 0.000 0.310 199 V C -0.300 175.761 176.094 -0.055 0.000 1.206 199 V CA -0.910 61.369 62.300 -0.035 0.000 1.051 199 V CB 2.172 33.983 31.823 -0.019 0.000 1.183 199 V HN -0.036 nan 8.190 nan 0.000 0.466 200 V N -0.082 119.808 119.914 -0.040 0.000 2.823 200 V HA 0.772 4.894 4.120 0.003 0.000 0.296 200 V C 0.125 176.226 176.094 0.012 0.000 1.250 200 V CA 0.020 62.281 62.300 -0.066 0.000 0.939 200 V CB 1.131 32.855 31.823 -0.166 0.000 1.062 200 V HN 2.072 nan 8.190 nan 0.000 0.433 201 A N 7.999 130.825 122.820 0.010 0.000 2.561 201 A HA 0.610 4.932 4.320 0.003 0.000 0.234 201 A C -0.012 177.609 177.584 0.062 0.000 1.055 201 A CA 0.500 52.552 52.037 0.025 0.000 0.756 201 A CB 0.257 19.225 19.000 -0.053 0.000 0.986 201 A HN 1.460 nan 8.150 nan 0.000 0.505 202 M N 4.074 123.739 119.600 0.108 0.000 2.215 202 M HA 0.315 4.797 4.480 0.003 0.000 0.251 202 M C -0.341 176.055 176.300 0.159 0.000 0.987 202 M CA -0.391 55.002 55.300 0.155 0.000 1.025 202 M CB 1.315 34.078 32.600 0.273 0.000 2.064 202 M HN 1.026 nan 8.290 nan 0.000 0.473 203 V N 2.168 122.129 119.914 0.079 0.000 3.485 203 V HA 0.424 4.546 4.120 0.003 0.000 0.280 203 V C 0.501 176.626 176.094 0.052 0.000 1.495 203 V CA 0.035 62.375 62.300 0.066 0.000 1.018 203 V CB 0.109 31.928 31.823 -0.006 0.000 0.818 203 V HN 0.784 nan 8.190 nan 0.000 0.436 204 N N 2.504 121.226 118.700 0.036 0.000 2.411 204 N HA 0.035 4.777 4.740 0.003 0.000 0.261 204 N C 0.658 176.175 175.510 0.012 0.000 1.248 204 N CA 0.570 53.629 53.050 0.015 0.000 0.885 204 N CB 0.815 39.301 38.487 -0.001 0.000 1.062 204 N HN 0.302 nan 8.380 nan 0.000 0.471 205 D N 1.488 121.892 120.400 0.007 0.000 2.218 205 D HA -0.111 4.530 4.640 0.003 0.000 0.204 205 D C 1.293 177.582 176.300 -0.018 0.000 0.976 205 D CA 1.293 55.295 54.000 0.004 0.000 0.853 205 D CB -0.052 40.752 40.800 0.006 0.000 0.939 205 D HN 0.598 nan 8.370 nan 0.000 0.481 206 T N 0.118 114.651 114.554 -0.034 0.000 2.701 206 T HA -0.095 4.257 4.350 0.003 0.000 0.263 206 T C 2.302 176.963 174.700 -0.066 0.000 1.040 206 T CA 0.822 62.886 62.100 -0.060 0.000 1.147 206 T CB -0.537 68.278 68.868 -0.089 0.000 0.865 206 T HN -0.038 nan 8.240 nan 0.000 0.426 207 V N 2.186 122.063 119.914 -0.062 0.000 2.250 207 V HA -0.283 3.839 4.120 0.003 0.000 0.250 207 V C 2.952 178.998 176.094 -0.081 0.000 1.060 207 V CA 1.986 64.245 62.300 -0.069 0.000 1.030 207 V CB -1.329 30.472 31.823 -0.037 0.000 0.643 207 V HN 0.591 nan 8.190 nan 0.000 0.445 208 A N -0.335 122.443 122.820 -0.070 0.000 2.024 208 A HA -0.217 4.105 4.320 0.003 0.000 0.220 208 A C 2.333 179.874 177.584 -0.072 0.000 1.164 208 A CA 2.367 54.346 52.037 -0.096 0.000 0.643 208 A CB -0.834 18.125 19.000 -0.068 0.000 0.806 208 A HN 0.603 nan 8.150 nan 0.000 0.451 209 T N -0.608 113.914 114.554 -0.054 0.000 2.812 209 T HA -0.120 4.232 4.350 0.003 0.000 0.264 209 T C 1.938 176.607 174.700 -0.051 0.000 1.042 209 T CA 1.386 63.463 62.100 -0.038 0.000 1.140 209 T CB -0.275 68.570 68.868 -0.037 0.000 0.870 209 T HN 0.505 nan 8.240 nan 0.000 0.445 210 M N 1.202 120.758 119.600 -0.073 0.000 2.091 210 M HA -0.042 4.440 4.480 0.003 0.000 0.259 210 M C 2.237 178.479 176.300 -0.097 0.000 1.076 210 M CA 1.796 57.047 55.300 -0.081 0.000 1.111 210 M CB -0.439 32.099 32.600 -0.104 0.000 1.291 210 M HN 0.161 nan 8.290 nan 0.000 0.417 211 I N 0.067 120.549 120.570 -0.146 0.000 2.181 211 I HA -0.385 3.787 4.170 0.003 0.000 0.247 211 I C 2.712 178.626 176.117 -0.339 0.000 1.081 211 I CA 1.859 63.018 61.300 -0.235 0.000 1.340 211 I CB -1.107 36.745 38.000 -0.247 0.000 1.036 211 I HN 0.523 nan 8.210 nan 0.000 0.417 212 S N 0.597 116.206 115.700 -0.152 0.000 2.353 212 S HA -0.220 4.252 4.470 0.003 0.000 0.222 212 S C 2.252 176.847 174.600 -0.008 0.000 1.035 212 S CA 1.938 60.129 58.200 -0.014 0.000 1.025 212 S CB -0.566 62.652 63.200 0.030 0.000 0.902 212 S HN 0.557 nan 8.310 nan 0.000 0.440 213 C N 0.605 119.891 119.300 -0.024 0.000 2.422 213 C HA 0.027 4.489 4.460 0.003 0.000 0.279 213 C C 2.337 177.300 174.990 -0.044 0.000 1.305 213 C CA 0.665 59.672 59.018 -0.017 0.000 1.757 213 C CB -1.975 25.757 27.740 -0.012 0.000 1.962 213 C HN 0.782 nan 8.230 nan 0.000 0.499 214 Y N 0.985 121.159 120.300 -0.210 0.000 2.102 214 Y HA -0.317 4.235 4.550 0.003 0.000 0.280 214 Y C 2.290 178.080 175.900 -0.183 0.000 1.178 214 Y CA 1.711 59.686 58.100 -0.209 0.000 1.146 214 Y CB -1.123 37.198 38.460 -0.231 0.000 0.968 214 Y HN 0.512 nan 8.280 nan 0.000 0.504 215 Y N -0.187 120.059 120.300 -0.091 0.000 2.151 215 Y HA -0.275 4.277 4.550 0.003 0.000 0.284 215 Y C 2.560 178.204 175.900 -0.427 0.000 1.166 215 Y CA 1.003 59.017 58.100 -0.144 0.000 1.163 215 Y CB -0.204 38.313 38.460 0.095 0.000 0.974 215 Y HN 0.129 nan 8.280 nan 0.000 0.511 216 E N 0.058 120.159 120.200 -0.165 0.000 2.016 216 E HA -0.141 4.211 4.350 0.003 0.000 0.190 216 E C 0.390 176.688 176.600 -0.503 0.000 0.985 216 E CA 0.972 57.223 56.400 -0.248 0.000 0.802 216 E CB -0.297 29.340 29.700 -0.105 0.000 0.762 216 E HN 0.346 nan 8.360 nan 0.000 0.448 217 D N -0.004 120.128 120.400 -0.446 0.000 2.464 217 D HA 0.054 4.696 4.640 0.003 0.000 0.243 217 D C -0.467 175.558 176.300 -0.458 0.000 1.104 217 D CA -0.401 53.339 54.000 -0.433 0.000 0.883 217 D CB 0.212 40.894 40.800 -0.196 0.000 1.050 217 D HN 0.078 nan 8.370 nan 0.000 0.524 218 H N 1.845 120.666 119.070 -0.416 0.000 2.606 218 H HA -0.014 4.544 4.556 0.003 0.000 0.283 218 H C 0.932 176.244 175.328 -0.027 0.000 1.084 218 H CA 0.289 56.064 56.048 -0.454 0.000 1.191 218 H CB 0.424 29.713 29.762 -0.788 0.000 1.289 218 H HN 0.278 nan 8.280 nan 0.000 0.628 219 Q N -0.081 119.735 119.800 0.027 0.000 2.189 219 Q HA 0.124 4.466 4.340 0.003 0.000 0.223 219 Q C -0.105 175.917 176.000 0.036 0.000 0.828 219 Q CA -0.156 55.673 55.803 0.043 0.000 0.967 219 Q CB 0.471 29.199 28.738 -0.017 0.000 1.139 219 Q HN 0.497 nan 8.270 nan 0.000 0.497 220 C N 1.361 120.696 119.300 0.058 0.000 2.624 220 C HA 0.218 4.680 4.460 0.003 0.000 0.397 220 C C 0.686 175.682 174.990 0.010 0.000 1.331 220 C CA 0.177 59.207 59.018 0.020 0.000 1.716 220 C CB -0.526 27.226 27.740 0.021 0.000 2.452 220 C HN 0.511 nan 8.230 nan 0.000 0.586 221 E N 3.046 123.228 120.200 -0.030 0.000 2.714 221 E HA 0.249 4.601 4.350 0.003 0.000 0.219 221 E C -0.880 175.702 176.600 -0.030 0.000 0.979 221 E CA 0.043 56.414 56.400 -0.048 0.000 1.092 221 E CB 1.150 30.834 29.700 -0.027 0.000 1.049 221 E HN 0.558 nan 8.360 nan 0.000 0.487 222 V N 0.836 120.729 119.914 -0.036 0.000 2.567 222 V HA 0.498 4.620 4.120 0.003 0.000 0.298 222 V C 0.118 176.186 176.094 -0.044 0.000 1.047 222 V CA -1.002 61.287 62.300 -0.019 0.000 0.880 222 V CB 1.716 33.535 31.823 -0.007 0.000 1.009 222 V HN 0.194 nan 8.190 nan 0.000 0.429 223 G N 3.788 112.550 108.800 -0.062 0.000 2.389 223 G HA2 0.786 4.748 3.960 0.003 0.000 0.328 223 G HA3 0.786 4.748 3.960 0.003 0.000 0.328 223 G C -0.928 173.915 174.900 -0.096 0.000 1.133 223 G CA -0.565 44.490 45.100 -0.075 0.000 0.891 223 G HN 0.623 nan 8.290 nan 0.000 0.485 224 M N 1.959 121.511 119.600 -0.081 0.000 2.325 224 M HA 0.380 4.862 4.480 0.003 0.000 0.285 224 M C -1.936 174.321 176.300 -0.072 0.000 1.119 224 M CA -0.705 54.542 55.300 -0.088 0.000 0.959 224 M CB 2.001 34.594 32.600 -0.012 0.000 1.737 224 M HN 0.251 nan 8.290 nan 0.000 0.486 225 I N 5.893 126.427 120.570 -0.060 0.000 2.464 225 I HA 0.290 4.462 4.170 0.003 0.000 0.277 225 I C -0.529 175.580 176.117 -0.012 0.000 1.040 225 I CA -0.493 60.784 61.300 -0.038 0.000 1.153 225 I CB 1.188 39.168 38.000 -0.032 0.000 1.274 225 I HN 0.369 nan 8.210 nan 0.000 0.469 226 V N 6.356 126.246 119.914 -0.041 0.000 2.218 226 V HA 0.619 4.740 4.120 0.003 0.000 0.261 226 V C 0.826 176.834 176.094 -0.143 0.000 1.142 226 V CA -0.044 62.215 62.300 -0.068 0.000 0.965 226 V CB 0.533 32.283 31.823 -0.122 0.000 1.190 226 V HN 0.897 nan 8.190 nan 0.000 0.478 227 G N 1.582 110.318 108.800 -0.108 0.000 3.377 227 G HA2 0.198 4.160 3.960 0.003 0.000 0.182 227 G HA3 0.198 4.160 3.960 0.003 0.000 0.182 227 G C 1.067 175.890 174.900 -0.128 0.000 1.166 227 G CA 0.735 45.753 45.100 -0.137 0.000 0.771 227 G HN 0.298 nan 8.290 nan 0.000 0.701 228 T N -0.332 114.159 114.554 -0.105 0.000 2.680 228 T HA 0.084 4.436 4.350 0.003 0.000 0.268 228 T C 1.165 175.810 174.700 -0.092 0.000 1.033 228 T CA 2.582 64.614 62.100 -0.113 0.000 1.152 228 T CB -0.872 67.935 68.868 -0.101 0.000 0.859 228 T HN 0.848 nan 8.240 nan 0.000 0.452 229 G N -1.660 107.113 108.800 -0.045 0.000 3.108 229 G HA2 0.537 4.499 3.960 0.003 0.000 0.268 229 G HA3 0.537 4.499 3.960 0.003 0.000 0.268 229 G C -1.419 173.504 174.900 0.038 0.000 1.361 229 G CA -0.216 44.890 45.100 0.010 0.000 1.047 229 G HN 0.453 nan 8.290 nan 0.000 0.540 230 C N 0.267 119.636 119.300 0.115 0.000 2.535 230 C HA 0.858 5.320 4.460 0.003 0.000 0.319 230 C C -0.698 174.500 174.990 0.346 0.000 1.171 230 C CA -0.704 58.443 59.018 0.216 0.000 1.394 230 C CB 0.616 28.500 27.740 0.241 0.000 1.990 230 C HN 0.927 nan 8.230 nan 0.000 0.466 231 N N 2.698 121.508 118.700 0.183 0.000 2.598 231 N HA 0.818 5.560 4.740 0.003 0.000 0.263 231 N C -1.221 173.999 175.510 -0.484 0.000 1.254 231 N CA 0.280 53.234 53.050 -0.159 0.000 0.863 231 N CB 2.128 40.573 38.487 -0.070 0.000 1.586 231 N HN 1.159 nan 8.380 nan 0.000 0.491 232 A N 0.187 122.449 122.820 -0.931 0.000 2.583 232 A HA 0.846 5.168 4.320 0.003 0.000 0.289 232 A C -1.072 176.233 177.584 -0.465 0.000 1.151 232 A CA -0.329 51.265 52.037 -0.738 0.000 0.695 232 A CB 0.237 18.564 19.000 -1.122 0.000 1.290 232 A HN 1.442 nan 8.150 nan 0.000 0.419 233 C N -1.598 117.549 119.300 -0.254 0.000 3.239 233 C HA 0.983 5.445 4.460 0.003 0.000 0.317 233 C C -1.033 173.948 174.990 -0.015 0.000 1.310 233 C CA -0.731 58.207 59.018 -0.133 0.000 1.371 233 C CB 0.433 28.075 27.740 -0.163 0.000 1.714 233 C HN 1.864 nan 8.230 nan 0.000 0.473 234 Y N -0.679 119.548 120.300 -0.121 0.000 2.728 234 Y HA 0.839 5.391 4.550 0.003 0.000 0.330 234 Y C -0.621 175.224 175.900 -0.092 0.000 1.234 234 Y CA -1.640 56.401 58.100 -0.098 0.000 1.070 234 Y CB 0.965 39.381 38.460 -0.074 0.000 1.300 234 Y HN 0.522 nan 8.280 nan 0.000 0.467 235 M N 2.772 122.328 119.600 -0.074 0.000 2.589 235 M HA 0.277 4.759 4.480 0.003 0.000 0.340 235 M C -0.526 175.741 176.300 -0.054 0.000 1.308 235 M CA -0.316 54.901 55.300 -0.138 0.000 1.332 235 M CB -0.308 32.255 32.600 -0.060 0.000 1.219 235 M HN 0.805 nan 8.290 nan 0.000 0.467 236 E N 2.377 122.407 120.200 -0.283 0.000 2.369 236 E HA 0.200 4.552 4.350 0.003 0.000 0.255 236 E C -0.415 176.169 176.600 -0.026 0.000 1.172 236 E CA -0.025 56.365 56.400 -0.016 0.000 0.932 236 E CB 0.857 30.483 29.700 -0.124 0.000 1.040 236 E HN 0.334 nan 8.360 nan 0.000 0.454 237 E N 2.904 123.116 120.200 0.020 0.000 2.283 237 E HA 0.044 4.395 4.350 0.003 0.000 0.278 237 E C 1.034 177.609 176.600 -0.043 0.000 1.027 237 E CA -0.355 56.037 56.400 -0.012 0.000 0.843 237 E CB 0.824 30.526 29.700 0.005 0.000 1.062 237 E HN 0.634 nan 8.360 nan 0.000 0.401 238 M N 1.582 121.147 119.600 -0.060 0.000 2.108 238 M HA -0.236 4.246 4.480 0.003 0.000 0.257 238 M C 1.615 177.880 176.300 -0.059 0.000 1.071 238 M CA 1.822 57.075 55.300 -0.078 0.000 1.093 238 M CB -0.812 31.746 32.600 -0.070 0.000 1.345 238 M HN 0.495 nan 8.290 nan 0.000 0.403 239 Q N -1.145 118.633 119.800 -0.037 0.000 2.452 239 Q HA -0.048 4.294 4.340 0.003 0.000 0.214 239 Q C 0.321 176.309 176.000 -0.021 0.000 0.966 239 Q CA 0.729 56.516 55.803 -0.026 0.000 0.964 239 Q CB -0.518 28.210 28.738 -0.017 0.000 0.992 239 Q HN 0.510 nan 8.270 nan 0.000 0.517 240 N N -0.576 118.109 118.700 -0.024 0.000 2.266 240 N HA 0.081 4.823 4.740 0.003 0.000 0.217 240 N C -0.791 174.708 175.510 -0.019 0.000 1.211 240 N CA -0.019 53.026 53.050 -0.009 0.000 0.881 240 N CB 1.406 39.904 38.487 0.018 0.000 1.153 240 N HN -0.034 nan 8.380 nan 0.000 0.489 241 V N 2.209 122.094 119.914 -0.048 0.000 2.338 241 V HA 0.110 4.232 4.120 0.003 0.000 0.255 241 V C 0.925 176.980 176.094 -0.065 0.000 1.082 241 V CA 0.142 62.403 62.300 -0.065 0.000 0.951 241 V CB 0.691 32.443 31.823 -0.118 0.000 1.102 241 V HN 0.239 nan 8.190 nan 0.000 0.489 242 E N 2.907 123.072 120.200 -0.058 0.000 2.338 242 E HA -0.120 4.232 4.350 0.003 0.000 0.197 242 E C 1.704 178.246 176.600 -0.096 0.000 1.007 242 E CA 0.492 56.850 56.400 -0.071 0.000 0.849 242 E CB 0.157 29.812 29.700 -0.074 0.000 0.774 242 E HN 0.554 nan 8.360 nan 0.000 0.506 243 L N 0.470 121.634 121.223 -0.099 0.000 2.109 243 L HA -0.005 4.337 4.340 0.003 0.000 0.207 243 L C 1.026 177.887 176.870 -0.014 0.000 1.086 243 L CA 0.865 55.656 54.840 -0.081 0.000 0.760 243 L CB -0.494 41.547 42.059 -0.030 0.000 0.910 243 L HN -0.069 nan 8.230 nan 0.000 0.437 244 V N 0.013 119.905 119.914 -0.037 0.000 2.775 244 V HA -0.016 4.106 4.120 0.003 0.000 0.299 244 V C 1.561 177.648 176.094 -0.012 0.000 1.062 244 V CA -0.147 62.139 62.300 -0.024 0.000 1.063 244 V CB 1.458 33.176 31.823 -0.176 0.000 0.994 244 V HN 0.213 nan 8.190 nan 0.000 0.483 245 E N 2.510 122.725 120.200 0.026 0.000 2.076 245 E HA 0.078 4.430 4.350 0.003 0.000 0.190 245 E C 1.350 177.948 176.600 -0.004 0.000 0.979 245 E CA 0.869 57.278 56.400 0.015 0.000 0.807 245 E CB -0.424 29.296 29.700 0.034 0.000 0.761 245 E HN 0.914 nan 8.360 nan 0.000 0.454 246 G N -0.306 108.489 108.800 -0.008 0.000 2.690 246 G HA2 -0.028 3.933 3.960 0.003 0.000 0.239 246 G HA3 -0.028 3.933 3.960 0.003 0.000 0.239 246 G C 0.025 174.905 174.900 -0.034 0.000 1.233 246 G CA 0.089 45.178 45.100 -0.020 0.000 0.847 246 G HN 0.183 nan 8.290 nan 0.000 0.588 247 D N -1.225 119.158 120.400 -0.028 0.000 2.486 247 D HA 0.045 4.687 4.640 0.003 0.000 0.243 247 D C 0.410 176.694 176.300 -0.026 0.000 1.146 247 D CA 0.192 54.175 54.000 -0.028 0.000 0.821 247 D CB 0.788 41.576 40.800 -0.020 0.000 1.201 247 D HN 0.747 nan 8.370 nan 0.000 0.525 248 E N 0.648 120.834 120.200 -0.024 0.000 2.151 248 E HA 0.566 4.918 4.350 0.003 0.000 0.275 248 E C 0.461 177.047 176.600 -0.024 0.000 0.936 248 E CA -0.901 55.487 56.400 -0.020 0.000 0.777 248 E CB 2.213 31.906 29.700 -0.013 0.000 1.108 248 E HN -0.004 nan 8.360 nan 0.000 0.401 249 G N 2.323 111.108 108.800 -0.024 0.000 2.384 249 G HA2 -0.048 3.914 3.960 0.003 0.000 0.668 249 G HA3 -0.048 3.914 3.960 0.003 0.000 0.668 249 G C -1.219 173.656 174.900 -0.041 0.000 1.280 249 G CA -0.865 44.218 45.100 -0.028 0.000 0.992 249 G HN 0.706 nan 8.290 nan 0.000 0.512 250 R N -1.133 119.338 120.500 -0.049 0.000 2.637 250 R HA 0.843 5.184 4.340 0.003 0.000 0.291 250 R C -0.227 176.011 176.300 -0.104 0.000 0.963 250 R CA -1.113 54.946 56.100 -0.068 0.000 0.901 250 R CB 2.088 32.357 30.300 -0.050 0.000 1.160 250 R HN 0.845 nan 8.270 nan 0.000 0.457 251 M N 2.389 121.902 119.600 -0.144 0.000 2.386 251 M HA 0.280 4.762 4.480 0.003 0.000 0.293 251 M C -0.945 175.214 176.300 -0.235 0.000 1.120 251 M CA -0.774 54.414 55.300 -0.185 0.000 0.909 251 M CB 2.132 34.591 32.600 -0.236 0.000 1.661 251 M HN 0.951 nan 8.290 nan 0.000 0.452 252 C N 4.383 123.549 119.300 -0.223 0.000 2.679 252 C HA 0.580 5.042 4.460 0.003 0.000 0.417 252 C C -0.430 174.373 174.990 -0.312 0.000 1.302 252 C CA 0.026 58.882 59.018 -0.271 0.000 1.973 252 C CB -0.207 27.416 27.740 -0.195 0.000 2.715 252 C HN 0.676 nan 8.230 nan 0.000 0.628 253 V N 6.001 125.648 119.914 -0.444 0.000 2.638 253 V HA 0.337 4.459 4.120 0.003 0.000 0.306 253 V C -0.337 175.598 176.094 -0.266 0.000 1.052 253 V CA -0.529 61.548 62.300 -0.372 0.000 0.885 253 V CB 1.842 33.373 31.823 -0.487 0.000 0.999 253 V HN 0.905 nan 8.190 nan 0.000 0.424 254 N N 2.493 121.110 118.700 -0.139 0.000 2.408 254 N HA 0.203 4.945 4.740 0.003 0.000 0.257 254 N C 1.133 176.615 175.510 -0.046 0.000 1.064 254 N CA 0.470 53.464 53.050 -0.093 0.000 0.952 254 N CB 1.783 40.239 38.487 -0.052 0.000 1.093 254 N HN 0.839 nan 8.380 nan 0.000 0.490 255 T N 0.506 115.029 114.554 -0.051 0.000 2.809 255 T HA -0.018 4.334 4.350 0.003 0.000 0.260 255 T C -0.039 174.709 174.700 0.079 0.000 1.039 255 T CA 0.504 62.627 62.100 0.037 0.000 1.141 255 T CB -0.381 68.511 68.868 0.040 0.000 0.869 255 T HN 0.634 nan 8.240 nan 0.000 0.437 256 E N 0.678 120.893 120.200 0.025 0.000 2.340 256 E HA -0.148 4.204 4.350 0.003 0.000 0.240 256 E C 0.086 176.866 176.600 0.300 0.000 1.154 256 E CA 0.712 57.182 56.400 0.116 0.000 0.717 256 E CB -2.067 27.696 29.700 0.104 0.000 1.250 256 E HN 0.967 nan 8.360 nan 0.000 0.386 257 W N -0.514 120.889 121.300 0.170 0.000 2.848 257 W HA 0.240 4.902 4.660 0.003 0.000 0.241 257 W C 1.521 178.280 176.519 0.400 0.000 1.289 257 W CA 0.374 57.852 57.345 0.223 0.000 1.396 257 W CB -1.245 28.323 29.460 0.180 0.000 1.138 257 W HN 0.131 nan 8.180 nan 0.000 0.677 258 G N 1.273 110.551 108.800 0.796 0.000 2.462 258 G HA2 -0.147 3.815 3.960 0.003 0.000 0.220 258 G HA3 -0.147 3.815 3.960 0.003 0.000 0.220 258 G C 1.696 176.851 174.900 0.425 0.000 1.121 258 G CA 1.488 46.925 45.100 0.562 0.000 0.758 258 G HN 0.476 nan 8.290 nan 0.000 0.559 259 A N -0.118 122.922 122.820 0.367 0.000 2.208 259 A HA 0.399 4.721 4.320 0.003 0.000 0.209 259 A C 0.850 178.610 177.584 0.294 0.000 1.161 259 A CA -0.549 51.648 52.037 0.268 0.000 0.782 259 A CB -0.335 18.787 19.000 0.204 0.000 0.816 259 A HN 0.283 nan 8.150 nan 0.000 0.477 260 F N 1.121 121.168 119.950 0.162 0.000 2.642 260 F HA 0.332 4.861 4.527 0.003 0.000 0.371 260 F C 1.393 177.217 175.800 0.041 0.000 1.120 260 F CA 0.935 58.947 58.000 0.020 0.000 1.331 260 F CB -0.070 38.775 39.000 -0.258 0.000 1.044 260 F HN 0.436 nan 8.300 nan 0.000 0.594 261 G N 4.078 112.667 108.800 -0.352 0.000 2.184 261 G HA2 -0.337 3.625 3.960 0.003 0.000 0.264 261 G HA3 -0.337 3.625 3.960 0.003 0.000 0.264 261 G C 0.869 175.694 174.900 -0.125 0.000 0.975 261 G CA 0.456 45.287 45.100 -0.448 0.000 0.642 261 G HN 0.655 nan 8.290 nan 0.000 0.536 262 D N 0.479 120.875 120.400 -0.007 0.000 2.350 262 D HA 0.103 4.745 4.640 0.003 0.000 0.216 262 D C 1.686 177.994 176.300 0.014 0.000 0.968 262 D CA 1.266 55.278 54.000 0.021 0.000 0.894 262 D CB 0.006 40.843 40.800 0.063 0.000 0.909 262 D HN 0.387 nan 8.370 nan 0.000 0.520 263 S N -0.632 115.077 115.700 0.015 0.000 2.489 263 S HA 0.396 4.868 4.470 0.003 0.000 0.237 263 S C 1.394 175.992 174.600 -0.004 0.000 1.220 263 S CA -0.013 58.198 58.200 0.018 0.000 1.231 263 S CB 0.663 63.891 63.200 0.047 0.000 0.900 263 S HN 0.311 nan 8.310 nan 0.000 0.492 264 G N 2.040 110.823 108.800 -0.029 0.000 2.238 264 G HA2 -0.398 3.564 3.960 0.003 0.000 0.270 264 G HA3 -0.398 3.564 3.960 0.003 0.000 0.270 264 G C 0.701 175.566 174.900 -0.059 0.000 0.977 264 G CA 0.954 46.029 45.100 -0.042 0.000 0.639 264 G HN 0.571 nan 8.290 nan 0.000 0.544 265 E N -0.442 119.717 120.200 -0.069 0.000 2.394 265 E HA -0.006 4.346 4.350 0.003 0.000 0.202 265 E C 2.132 178.656 176.600 -0.127 0.000 1.029 265 E CA 1.231 57.592 56.400 -0.065 0.000 0.855 265 E CB -0.112 29.590 29.700 0.003 0.000 0.770 265 E HN 0.669 nan 8.360 nan 0.000 0.527 266 L N -0.833 120.294 121.223 -0.160 0.000 3.217 266 L HA 0.109 4.451 4.340 0.003 0.000 0.288 266 L C 1.208 178.091 176.870 0.022 0.000 1.202 266 L CA -0.216 54.605 54.840 -0.032 0.000 1.027 266 L CB 0.482 42.444 42.059 -0.163 0.000 1.427 266 L HN -0.053 nan 8.230 nan 0.000 0.600 267 D N 2.069 122.445 120.400 -0.039 0.000 2.218 267 D HA -0.262 4.380 4.640 0.003 0.000 0.194 267 D C 1.641 177.910 176.300 -0.052 0.000 1.007 267 D CA 1.566 55.541 54.000 -0.041 0.000 0.879 267 D CB 0.354 41.124 40.800 -0.051 0.000 0.918 267 D HN 0.445 nan 8.370 nan 0.000 0.449 268 E N -0.900 119.235 120.200 -0.109 0.000 2.335 268 E HA -0.056 4.296 4.350 0.003 0.000 0.191 268 E C 0.333 176.765 176.600 -0.279 0.000 1.077 268 E CA -0.079 56.194 56.400 -0.212 0.000 1.010 268 E CB -0.557 28.963 29.700 -0.299 0.000 1.141 268 E HN 0.248 nan 8.360 nan 0.000 0.452 269 F N -0.391 119.532 119.950 -0.045 0.000 2.880 269 F HA 0.287 4.816 4.527 0.003 0.000 0.346 269 F C 0.469 176.253 175.800 -0.027 0.000 1.054 269 F CA -0.478 57.505 58.000 -0.028 0.000 1.151 269 F CB 0.447 39.437 39.000 -0.016 0.000 1.066 269 F HN -0.072 nan 8.300 nan 0.000 0.566 270 L N 0.645 121.951 121.223 0.139 0.000 2.464 270 L HA 0.254 4.596 4.340 0.003 0.000 0.264 270 L C -0.224 176.650 176.870 0.005 0.000 1.199 270 L CA 0.224 55.103 54.840 0.065 0.000 0.818 270 L CB 0.207 42.279 42.059 0.022 0.000 1.102 270 L HN -0.146 nan 8.230 nan 0.000 0.473 271 L N -0.049 121.166 121.223 -0.015 0.000 2.286 271 L HA 0.327 4.669 4.340 0.003 0.000 0.265 271 L C 1.317 178.086 176.870 -0.167 0.000 1.012 271 L CA -0.402 54.371 54.840 -0.111 0.000 0.818 271 L CB 1.134 43.111 42.059 -0.136 0.000 1.337 271 L HN 0.750 nan 8.230 nan 0.000 0.438 272 E N -0.220 119.760 120.200 -0.366 0.000 2.130 272 E HA -0.281 4.071 4.350 0.003 0.000 0.196 272 E C 1.317 177.721 176.600 -0.326 0.000 0.998 272 E CA 2.102 58.261 56.400 -0.402 0.000 0.806 272 E CB -0.429 28.938 29.700 -0.556 0.000 0.738 272 E HN 0.611 nan 8.360 nan 0.000 0.459 273 Y N 2.125 122.417 120.300 -0.014 0.000 2.109 273 Y HA -0.141 4.410 4.550 0.003 0.000 0.285 273 Y C 2.361 178.273 175.900 0.021 0.000 1.131 273 Y CA 1.262 59.380 58.100 0.031 0.000 1.121 273 Y CB -0.546 37.979 38.460 0.108 0.000 0.987 273 Y HN -0.017 nan 8.280 nan 0.000 0.495 274 D N 0.261 120.781 120.400 0.201 0.000 2.190 274 D HA -0.203 4.439 4.640 0.003 0.000 0.200 274 D C 2.082 178.388 176.300 0.010 0.000 0.992 274 D CA 1.276 55.332 54.000 0.094 0.000 0.854 274 D CB -0.286 40.570 40.800 0.093 0.000 0.936 274 D HN 0.361 nan 8.370 nan 0.000 0.462 275 R N 0.329 120.824 120.500 -0.009 0.000 2.061 275 R HA -0.055 4.286 4.340 0.003 0.000 0.230 275 R C 2.680 178.960 176.300 -0.033 0.000 1.140 275 R CA 0.567 56.645 56.100 -0.037 0.000 0.940 275 R CB -0.356 29.908 30.300 -0.059 0.000 0.839 275 R HN 0.085 nan 8.270 nan 0.000 0.429 276 L N 0.290 121.502 121.223 -0.019 0.000 2.089 276 L HA -0.275 4.067 4.340 0.003 0.000 0.213 276 L C 2.299 179.163 176.870 -0.009 0.000 1.079 276 L CA 1.231 56.069 54.840 -0.003 0.000 0.758 276 L CB -0.446 41.631 42.059 0.030 0.000 0.891 276 L HN 0.107 nan 8.230 nan 0.000 0.433 277 V N -0.382 119.517 119.914 -0.024 0.000 2.221 277 V HA -0.299 3.823 4.120 0.003 0.000 0.240 277 V C 2.270 178.268 176.094 -0.160 0.000 1.041 277 V CA 1.977 64.216 62.300 -0.101 0.000 0.991 277 V CB -0.604 31.119 31.823 -0.166 0.000 0.634 277 V HN 0.482 nan 8.190 nan 0.000 0.450 278 D N 0.524 120.824 120.400 -0.167 0.000 2.220 278 D HA -0.239 4.403 4.640 0.003 0.000 0.198 278 D C 1.638 177.890 176.300 -0.079 0.000 1.001 278 D CA 1.539 55.456 54.000 -0.139 0.000 0.875 278 D CB -0.145 40.602 40.800 -0.089 0.000 0.921 278 D HN 0.634 nan 8.370 nan 0.000 0.454 279 E N -0.969 119.198 120.200 -0.056 0.000 2.349 279 E HA 0.145 4.497 4.350 0.003 0.000 0.201 279 E C 0.329 176.918 176.600 -0.018 0.000 1.087 279 E CA -0.119 56.263 56.400 -0.031 0.000 1.128 279 E CB 0.301 29.985 29.700 -0.026 0.000 1.188 279 E HN 0.029 nan 8.360 nan 0.000 0.445 280 S N -0.162 115.525 115.700 -0.021 0.000 2.760 280 S HA 0.016 4.488 4.470 0.003 0.000 0.263 280 S C 0.248 174.862 174.600 0.024 0.000 1.007 280 S CA -0.291 57.913 58.200 0.006 0.000 1.358 280 S CB 0.334 63.544 63.200 0.017 0.000 1.228 280 S HN 0.266 nan 8.310 nan 0.000 0.684 281 S N 0.949 116.653 115.700 0.006 0.000 2.632 281 S HA 0.751 5.222 4.470 0.003 0.000 0.271 281 S C 1.200 175.833 174.600 0.055 0.000 1.260 281 S CA -0.031 58.200 58.200 0.053 0.000 1.010 281 S CB 1.379 64.587 63.200 0.013 0.000 0.965 281 S HN 0.488 nan 8.310 nan 0.000 0.534 282 A N 1.001 123.869 122.820 0.079 0.000 2.248 282 A HA 0.060 4.382 4.320 0.003 0.000 0.210 282 A C 0.968 178.582 177.584 0.049 0.000 1.174 282 A CA 0.583 52.654 52.037 0.057 0.000 0.750 282 A CB -0.903 18.132 19.000 0.058 0.000 0.780 282 A HN 0.901 nan 8.150 nan 0.000 0.478 283 N N -0.991 117.741 118.700 0.053 0.000 2.703 283 N HA 0.229 4.971 4.740 0.003 0.000 0.283 283 N C -3.505 172.022 175.510 0.028 0.000 1.851 283 N CA -1.372 51.705 53.050 0.045 0.000 0.826 283 N CB 0.037 38.563 38.487 0.064 0.000 1.239 283 N HN -0.099 nan 8.380 nan 0.000 0.495 284 P HA 0.104 nan 4.420 nan 0.000 0.264 284 P C 1.178 178.480 177.300 0.003 0.000 1.183 284 P CA 1.387 64.487 63.100 0.000 0.000 0.763 284 P CB 0.464 32.164 31.700 -0.000 0.000 0.807 285 G N 1.093 109.890 108.800 -0.006 0.000 2.302 285 G HA2 -0.260 3.702 3.960 0.003 0.000 0.263 285 G HA3 -0.260 3.702 3.960 0.003 0.000 0.263 285 G C 0.305 175.214 174.900 0.015 0.000 0.995 285 G CA -0.074 45.026 45.100 0.000 0.000 0.622 285 G HN 0.572 nan 8.290 nan 0.000 0.538 286 Q N 0.367 120.182 119.800 0.025 0.000 2.222 286 Q HA 0.446 4.788 4.340 0.003 0.000 0.252 286 Q C 0.410 176.448 176.000 0.063 0.000 0.926 286 Q CA -0.282 55.550 55.803 0.047 0.000 0.899 286 Q CB 0.905 29.673 28.738 0.050 0.000 1.250 286 Q HN 0.489 nan 8.270 nan 0.000 0.441 287 Q N 2.264 122.120 119.800 0.093 0.000 2.443 287 Q HA -0.230 4.112 4.340 0.003 0.000 0.362 287 Q C 0.117 176.180 176.000 0.105 0.000 1.423 287 Q CA 0.284 56.164 55.803 0.129 0.000 1.037 287 Q CB -1.426 27.398 28.738 0.142 0.000 1.208 287 Q HN 0.536 nan 8.270 nan 0.000 0.334 288 L N 0.023 121.304 121.223 0.095 0.000 2.221 288 L HA -0.005 4.337 4.340 0.003 0.000 0.202 288 L C 1.929 178.858 176.870 0.099 0.000 1.074 288 L CA 1.397 56.270 54.840 0.054 0.000 0.795 288 L CB -0.601 41.463 42.059 0.008 0.000 0.960 288 L HN 0.597 nan 8.230 nan 0.000 0.458 289 Y N 0.910 121.202 120.300 -0.012 0.000 2.165 289 Y HA -0.276 4.276 4.550 0.003 0.000 0.286 289 Y C 2.477 178.410 175.900 0.054 0.000 1.155 289 Y CA 1.902 59.997 58.100 -0.009 0.000 1.164 289 Y CB -0.148 38.352 38.460 0.065 0.000 0.978 289 Y HN 0.300 nan 8.280 nan 0.000 0.513 290 E N 0.191 120.431 120.200 0.067 0.000 2.031 290 E HA -0.220 4.132 4.350 0.003 0.000 0.193 290 E C 1.412 178.047 176.600 0.058 0.000 0.994 290 E CA 1.308 57.726 56.400 0.031 0.000 0.800 290 E CB -0.162 29.631 29.700 0.156 0.000 0.752 290 E HN 0.396 nan 8.360 nan 0.000 0.447 291 K N 0.322 120.780 120.400 0.098 0.000 2.795 291 K HA -0.101 4.221 4.320 0.003 0.000 0.223 291 K C 0.881 177.507 176.600 0.043 0.000 0.965 291 K CA 0.016 56.349 56.287 0.076 0.000 1.092 291 K CB 0.164 32.582 32.500 -0.136 0.000 0.900 291 K HN 0.054 nan 8.250 nan 0.000 0.483 292 L N -1.184 120.050 121.223 0.018 0.000 2.885 292 L HA 0.226 4.567 4.340 0.003 0.000 0.251 292 L C 1.153 178.016 176.870 -0.012 0.000 1.071 292 L CA 0.609 55.454 54.840 0.009 0.000 0.956 292 L CB 0.588 42.641 42.059 -0.009 0.000 1.483 292 L HN 0.071 nan 8.230 nan 0.000 0.525 293 I N -1.069 119.452 120.570 -0.082 0.000 3.132 293 I HA 0.238 4.410 4.170 0.003 0.000 0.255 293 I C 1.110 177.229 176.117 0.004 0.000 1.118 293 I CA 0.463 61.739 61.300 -0.040 0.000 1.463 293 I CB -0.638 37.273 38.000 -0.149 0.000 1.356 293 I HN 0.183 nan 8.210 nan 0.000 0.463 294 G N 1.355 110.152 108.800 -0.004 0.000 2.093 294 G HA2 0.020 3.982 3.960 0.003 0.000 0.250 294 G HA3 0.020 3.982 3.960 0.003 0.000 0.250 294 G C 1.003 175.882 174.900 -0.034 0.000 1.056 294 G CA 0.385 45.480 45.100 -0.010 0.000 0.916 294 G HN 0.537 nan 8.290 nan 0.000 0.421 295 G N 1.855 110.581 108.800 -0.124 0.000 2.959 295 G HA2 -0.095 3.867 3.960 0.003 0.000 0.203 295 G HA3 -0.095 3.867 3.960 0.003 0.000 0.203 295 G C 1.429 176.252 174.900 -0.128 0.000 1.176 295 G CA 0.381 45.397 45.100 -0.141 0.000 0.860 295 G HN 0.611 nan 8.290 nan 0.000 0.507 296 K N -0.387 119.906 120.400 -0.178 0.000 2.314 296 K HA 0.063 4.384 4.320 0.003 0.000 0.198 296 K C 0.596 176.898 176.600 -0.497 0.000 1.045 296 K CA 0.538 56.591 56.287 -0.390 0.000 0.988 296 K CB 0.105 32.243 32.500 -0.603 0.000 0.783 296 K HN 0.522 nan 8.250 nan 0.000 0.484 297 Y N -1.239 119.071 120.300 0.016 0.000 2.448 297 Y HA 0.134 4.686 4.550 0.003 0.000 0.257 297 Y C 1.891 177.821 175.900 0.049 0.000 1.089 297 Y CA -0.297 57.827 58.100 0.040 0.000 1.245 297 Y CB 0.078 38.563 38.460 0.042 0.000 1.282 297 Y HN -0.145 nan 8.280 nan 0.000 0.529 298 M N 0.785 120.480 119.600 0.158 0.000 2.151 298 M HA -0.240 4.242 4.480 0.003 0.000 0.256 298 M C 2.306 178.692 176.300 0.144 0.000 1.072 298 M CA 2.638 58.006 55.300 0.113 0.000 1.090 298 M CB -0.567 32.067 32.600 0.056 0.000 1.294 298 M HN 0.417 nan 8.290 nan 0.000 0.415 299 G N -0.805 108.107 108.800 0.187 0.000 2.469 299 G HA2 -0.314 3.647 3.960 0.003 0.000 0.220 299 G HA3 -0.314 3.647 3.960 0.003 0.000 0.220 299 G C 1.201 176.283 174.900 0.303 0.000 1.136 299 G CA 1.448 46.752 45.100 0.340 0.000 0.759 299 G HN 0.621 nan 8.290 nan 0.000 0.562 300 E N 0.315 120.650 120.200 0.225 0.000 2.077 300 E HA -0.045 4.307 4.350 0.003 0.000 0.193 300 E C 2.531 179.196 176.600 0.107 0.000 0.989 300 E CA 0.676 57.190 56.400 0.189 0.000 0.800 300 E CB -0.373 29.469 29.700 0.236 0.000 0.746 300 E HN 0.463 nan 8.360 nan 0.000 0.452 301 L N -0.440 120.843 121.223 0.099 0.000 1.970 301 L HA -0.221 4.121 4.340 0.003 0.000 0.212 301 L C 2.470 179.277 176.870 -0.106 0.000 1.071 301 L CA 1.338 56.203 54.840 0.042 0.000 0.751 301 L CB -0.785 41.308 42.059 0.056 0.000 0.889 301 L HN 0.098 nan 8.230 nan 0.000 0.432 302 V N -0.008 119.811 119.914 -0.160 0.000 2.317 302 V HA -0.385 3.737 4.120 0.003 0.000 0.251 302 V C 2.719 178.539 176.094 -0.456 0.000 1.065 302 V CA 2.355 64.444 62.300 -0.352 0.000 1.049 302 V CB -0.758 30.822 31.823 -0.406 0.000 0.651 302 V HN 0.479 nan 8.190 nan 0.000 0.450 303 R N -0.212 120.068 120.500 -0.367 0.000 2.082 303 R HA -0.162 4.180 4.340 0.003 0.000 0.234 303 R C 2.327 178.552 176.300 -0.125 0.000 1.136 303 R CA 1.939 57.883 56.100 -0.260 0.000 0.935 303 R CB -0.390 29.901 30.300 -0.015 0.000 0.842 303 R HN 0.464 nan 8.270 nan 0.000 0.430 304 L N 0.253 121.452 121.223 -0.040 0.000 1.989 304 L HA -0.214 4.128 4.340 0.003 0.000 0.211 304 L C 2.520 179.365 176.870 -0.042 0.000 1.071 304 L CA 1.389 56.262 54.840 0.056 0.000 0.749 304 L CB -0.622 41.556 42.059 0.199 0.000 0.890 304 L HN 0.113 nan 8.230 nan 0.000 0.431 305 V N -0.247 119.467 119.914 -0.333 0.000 2.453 305 V HA -0.305 3.817 4.120 0.003 0.000 0.252 305 V C 2.388 178.353 176.094 -0.215 0.000 1.068 305 V CA 1.652 63.640 62.300 -0.521 0.000 1.070 305 V CB -0.431 31.082 31.823 -0.516 0.000 0.664 305 V HN 0.268 nan 8.190 nan 0.000 0.461 306 L N -1.421 119.686 121.223 -0.194 0.000 2.068 306 L HA -0.008 4.334 4.340 0.003 0.000 0.204 306 L C 2.086 178.932 176.870 -0.040 0.000 1.076 306 L CA 1.471 56.227 54.840 -0.140 0.000 0.753 306 L CB -0.626 41.326 42.059 -0.178 0.000 0.910 306 L HN 0.199 nan 8.230 nan 0.000 0.439 307 L N -0.428 120.795 121.223 0.000 0.000 2.191 307 L HA -0.182 4.159 4.340 0.003 0.000 0.212 307 L C 2.679 179.592 176.870 0.072 0.000 1.103 307 L CA 1.446 56.320 54.840 0.057 0.000 0.769 307 L CB -0.720 41.380 42.059 0.067 0.000 0.908 307 L HN 0.277 nan 8.230 nan 0.000 0.438 308 R N -0.341 120.216 120.500 0.096 0.000 2.070 308 R HA -0.155 4.187 4.340 0.003 0.000 0.232 308 R C 2.149 178.497 176.300 0.079 0.000 1.138 308 R CA 1.924 58.113 56.100 0.149 0.000 0.936 308 R CB -0.923 29.573 30.300 0.326 0.000 0.839 308 R HN 0.333 nan 8.270 nan 0.000 0.429 309 L N 0.885 122.128 121.223 0.034 0.000 2.042 309 L HA -0.149 4.193 4.340 0.003 0.000 0.210 309 L C 2.455 179.317 176.870 -0.013 0.000 1.076 309 L CA 1.577 56.414 54.840 -0.006 0.000 0.749 309 L CB -0.775 41.245 42.059 -0.065 0.000 0.893 309 L HN 0.302 nan 8.230 nan 0.000 0.432 310 V N -3.498 116.411 119.914 -0.009 0.000 3.026 310 V HA -0.184 3.938 4.120 0.003 0.000 0.265 310 V C 1.653 177.777 176.094 0.051 0.000 1.121 310 V CA 1.793 64.110 62.300 0.028 0.000 1.142 310 V CB -0.576 31.310 31.823 0.105 0.000 0.730 310 V HN 0.343 nan 8.190 nan 0.000 0.503 311 D N 1.033 121.460 120.400 0.046 0.000 2.149 311 D HA -0.013 4.629 4.640 0.003 0.000 0.206 311 D C 1.708 178.027 176.300 0.033 0.000 0.967 311 D CA 1.310 55.336 54.000 0.044 0.000 0.848 311 D CB -0.191 40.637 40.800 0.047 0.000 0.998 311 D HN 0.663 nan 8.370 nan 0.000 0.474 312 E N 1.493 121.709 120.200 0.028 0.000 2.303 312 E HA 0.033 4.385 4.350 0.003 0.000 0.211 312 E C -0.409 176.200 176.600 0.014 0.000 1.223 312 E CA -0.300 56.112 56.400 0.019 0.000 1.344 312 E CB -0.467 29.245 29.700 0.019 0.000 1.299 312 E HN 0.079 nan 8.360 nan 0.000 0.441 313 N N 1.164 119.876 118.700 0.020 0.000 2.637 313 N HA -0.210 4.532 4.740 0.003 0.000 0.287 313 N C -0.229 175.286 175.510 0.010 0.000 1.130 313 N CA 0.618 53.681 53.050 0.021 0.000 0.764 313 N CB -0.608 37.889 38.487 0.017 0.000 0.935 313 N HN 0.387 nan 8.380 nan 0.000 0.558 314 L N 0.262 121.481 121.223 -0.007 0.000 3.406 314 L HA 0.349 4.691 4.340 0.003 0.000 0.309 314 L C 0.336 177.158 176.870 -0.081 0.000 1.159 314 L CA 0.071 54.894 54.840 -0.029 0.000 1.122 314 L CB 0.485 42.523 42.059 -0.034 0.000 1.633 314 L HN 0.217 nan 8.230 nan 0.000 0.607 315 L N -0.122 121.025 121.223 -0.127 0.000 2.388 315 L HA 0.434 4.776 4.340 0.003 0.000 0.264 315 L C -0.671 176.065 176.870 -0.223 0.000 0.998 315 L CA -0.892 53.738 54.840 -0.351 0.000 0.817 315 L CB 1.964 43.688 42.059 -0.559 0.000 1.338 315 L HN -0.006 nan 8.230 nan 0.000 0.414 316 F N 3.761 123.707 119.950 -0.007 0.000 2.861 316 F HA -0.240 4.289 4.527 0.003 0.000 0.230 316 F C 0.981 176.804 175.800 0.038 0.000 1.020 316 F CA 0.774 58.741 58.000 -0.055 0.000 0.852 316 F CB -2.574 36.401 39.000 -0.041 0.000 0.724 316 F HN 0.678 nan 8.300 nan 0.000 0.843 317 H N -1.657 117.481 119.070 0.113 0.000 2.580 317 H HA -0.071 4.487 4.556 0.003 0.000 0.316 317 H C 1.483 176.855 175.328 0.073 0.000 1.073 317 H CA 1.316 57.408 56.048 0.074 0.000 1.135 317 H CB -1.391 28.415 29.762 0.073 0.000 1.437 317 H HN 1.303 nan 8.280 nan 0.000 0.404 318 G N 0.642 109.554 108.800 0.187 0.000 2.354 318 G HA2 -0.147 3.815 3.960 0.003 0.000 0.278 318 G HA3 -0.147 3.815 3.960 0.003 0.000 0.278 318 G C -0.154 174.826 174.900 0.134 0.000 0.953 318 G CA 0.826 46.003 45.100 0.129 0.000 1.346 318 G HN 0.772 nan 8.290 nan 0.000 0.467 319 E N -0.495 119.804 120.200 0.164 0.000 2.716 319 E HA 0.478 4.830 4.350 0.003 0.000 0.379 319 E C 0.231 176.892 176.600 0.102 0.000 0.969 319 E CA -0.040 56.429 56.400 0.115 0.000 0.735 319 E CB -0.053 29.703 29.700 0.093 0.000 1.498 319 E HN 1.225 nan 8.360 nan 0.000 0.395 320 A N 2.176 125.051 122.820 0.091 0.000 2.287 320 A HA 0.612 4.934 4.320 0.003 0.000 0.273 320 A C 0.231 177.803 177.584 -0.020 0.000 1.091 320 A CA -0.168 51.895 52.037 0.043 0.000 0.817 320 A CB 1.498 20.547 19.000 0.082 0.000 1.069 320 A HN 0.409 nan 8.150 nan 0.000 0.492 321 S N -1.074 114.582 115.700 -0.073 0.000 2.610 321 S HA 0.230 4.701 4.470 0.003 0.000 0.273 321 S C 0.964 175.545 174.600 -0.031 0.000 1.274 321 S CA -0.210 57.949 58.200 -0.068 0.000 1.023 321 S CB 0.946 64.079 63.200 -0.111 0.000 0.962 321 S HN 0.681 nan 8.310 nan 0.000 0.523 322 E N 1.770 121.956 120.200 -0.022 0.000 2.331 322 E HA -0.146 4.206 4.350 0.003 0.000 0.199 322 E C 1.735 178.334 176.600 -0.002 0.000 1.008 322 E CA 1.498 57.894 56.400 -0.006 0.000 0.843 322 E CB 0.026 29.723 29.700 -0.006 0.000 0.761 322 E HN 0.686 nan 8.360 nan 0.000 0.507 323 Q N -0.808 118.982 119.800 -0.016 0.000 2.013 323 Q HA -0.060 4.282 4.340 0.003 0.000 0.195 323 Q C 2.032 178.041 176.000 0.015 0.000 0.974 323 Q CA 0.865 56.663 55.803 -0.008 0.000 0.826 323 Q CB -0.374 28.343 28.738 -0.036 0.000 0.895 323 Q HN 0.241 nan 8.270 nan 0.000 0.448 324 L N 1.405 122.629 121.223 0.001 0.000 2.270 324 L HA -0.173 4.169 4.340 0.003 0.000 0.217 324 L C 0.956 177.862 176.870 0.059 0.000 1.107 324 L CA 1.658 56.523 54.840 0.042 0.000 0.772 324 L CB -0.199 41.870 42.059 0.016 0.000 0.902 324 L HN 0.045 nan 8.230 nan 0.000 0.439 325 R N -0.396 120.129 120.500 0.042 0.000 3.351 325 R HA 0.245 4.587 4.340 0.003 0.000 0.296 325 R C -0.494 175.836 176.300 0.050 0.000 1.427 325 R CA 0.024 56.153 56.100 0.048 0.000 1.257 325 R CB -0.311 30.011 30.300 0.037 0.000 1.378 325 R HN 0.208 nan 8.270 nan 0.000 0.610 326 T N 0.034 114.626 114.554 0.063 0.000 2.916 326 T HA 0.235 4.587 4.350 0.003 0.000 0.298 326 T C -0.489 174.262 174.700 0.084 0.000 1.031 326 T CA -0.784 61.354 62.100 0.063 0.000 0.993 326 T CB 2.397 71.297 68.868 0.053 0.000 1.045 326 T HN 0.265 nan 8.240 nan 0.000 0.454 327 R N 1.100 121.647 120.500 0.079 0.000 2.570 327 R HA 0.363 4.704 4.340 0.003 0.000 0.277 327 R C 1.452 177.816 176.300 0.105 0.000 1.039 327 R CA 1.745 57.903 56.100 0.096 0.000 1.065 327 R CB -0.336 30.016 30.300 0.086 0.000 0.964 327 R HN 1.019 nan 8.270 nan 0.000 0.428 328 G N 2.572 111.452 108.800 0.132 0.000 2.328 328 G HA2 -0.454 3.508 3.960 0.003 0.000 0.256 328 G HA3 -0.454 3.508 3.960 0.003 0.000 0.256 328 G C 0.987 175.983 174.900 0.160 0.000 1.014 328 G CA 0.713 45.891 45.100 0.132 0.000 0.620 328 G HN 0.880 nan 8.290 nan 0.000 0.530 329 A N -0.533 122.382 122.820 0.159 0.000 2.042 329 A HA 0.191 4.513 4.320 0.003 0.000 0.222 329 A C 1.199 178.948 177.584 0.276 0.000 1.167 329 A CA 1.817 53.957 52.037 0.172 0.000 0.649 329 A CB -0.258 18.818 19.000 0.127 0.000 0.809 329 A HN 1.314 nan 8.150 nan 0.000 0.457 330 F N 1.623 121.679 119.950 0.176 0.000 2.300 330 F HA 0.402 4.931 4.527 0.003 0.000 0.364 330 F C -0.015 175.996 175.800 0.351 0.000 1.090 330 F CA -1.112 57.053 58.000 0.274 0.000 1.200 330 F CB 0.211 39.297 39.000 0.143 0.000 1.493 330 F HN 0.189 nan 8.300 nan 0.000 0.518 331 E N 2.275 122.678 120.200 0.339 0.000 2.415 331 E HA 0.021 4.373 4.350 0.003 0.000 0.262 331 E C 1.236 177.726 176.600 -0.183 0.000 1.038 331 E CA 0.264 56.579 56.400 -0.140 0.000 0.921 331 E CB 0.725 30.028 29.700 -0.661 0.000 0.950 331 E HN 0.566 nan 8.360 nan 0.000 0.438 332 T N 2.085 116.584 114.554 -0.092 0.000 2.684 332 T HA -0.257 4.095 4.350 0.003 0.000 0.267 332 T C 1.780 176.407 174.700 -0.121 0.000 1.036 332 T CA 1.620 63.725 62.100 0.008 0.000 1.148 332 T CB -0.190 68.689 68.868 0.019 0.000 0.863 332 T HN 0.540 nan 8.240 nan 0.000 0.436 333 R N 0.148 120.453 120.500 -0.326 0.000 2.234 333 R HA -0.247 4.094 4.340 0.003 0.000 0.262 333 R C 1.914 177.973 176.300 -0.402 0.000 1.150 333 R CA 2.142 57.990 56.100 -0.420 0.000 0.981 333 R CB -0.608 29.323 30.300 -0.615 0.000 0.899 333 R HN 0.387 nan 8.270 nan 0.000 0.458 334 F N -0.238 119.587 119.950 -0.208 0.000 2.084 334 F HA -0.103 4.426 4.527 0.003 0.000 0.296 334 F C 2.492 178.210 175.800 -0.136 0.000 1.111 334 F CA 0.903 58.742 58.000 -0.269 0.000 1.224 334 F CB -1.105 37.523 39.000 -0.619 0.000 0.991 334 F HN -0.173 nan 8.300 nan 0.000 0.471 335 V N 0.624 120.636 119.914 0.164 0.000 2.278 335 V HA -0.364 3.758 4.120 0.003 0.000 0.251 335 V C 2.564 178.676 176.094 0.031 0.000 1.062 335 V CA 2.396 64.817 62.300 0.201 0.000 1.038 335 V CB -1.261 30.728 31.823 0.277 0.000 0.646 335 V HN 0.548 nan 8.190 nan 0.000 0.447 336 S N -0.368 115.228 115.700 -0.173 0.000 2.382 336 S HA -0.296 4.176 4.470 0.003 0.000 0.228 336 S C 1.849 176.321 174.600 -0.215 0.000 1.027 336 S CA 1.612 59.545 58.200 -0.444 0.000 0.991 336 S CB -0.526 62.160 63.200 -0.856 0.000 0.823 336 S HN 0.724 nan 8.310 nan 0.000 0.469 337 Q N 0.635 120.359 119.800 -0.126 0.000 2.224 337 Q HA 0.005 4.347 4.340 0.003 0.000 0.203 337 Q C 2.256 178.244 176.000 -0.020 0.000 0.970 337 Q CA 1.329 57.096 55.803 -0.060 0.000 0.865 337 Q CB -0.424 28.310 28.738 -0.007 0.000 0.922 337 Q HN 0.540 nan 8.270 nan 0.000 0.445 338 V N 1.735 121.654 119.914 0.008 0.000 2.249 338 V HA -0.261 3.861 4.120 0.003 0.000 0.239 338 V C 2.170 178.270 176.094 0.010 0.000 1.038 338 V CA 2.163 64.483 62.300 0.033 0.000 1.005 338 V CB -0.911 30.962 31.823 0.082 0.000 0.646 338 V HN 0.483 nan 8.190 nan 0.000 0.455 339 E N 2.202 122.405 120.200 0.005 0.000 2.219 339 E HA -0.255 4.097 4.350 0.003 0.000 0.198 339 E C 1.989 178.577 176.600 -0.020 0.000 0.998 339 E CA 1.693 58.093 56.400 -0.001 0.000 0.818 339 E CB -0.621 29.089 29.700 0.016 0.000 0.741 339 E HN 0.674 nan 8.360 nan 0.000 0.477 340 S N 0.170 115.843 115.700 -0.045 0.000 2.465 340 S HA -0.160 4.311 4.470 0.003 0.000 0.241 340 S C 0.286 174.867 174.600 -0.031 0.000 1.000 340 S CA 1.108 59.277 58.200 -0.052 0.000 0.964 340 S CB -0.056 63.098 63.200 -0.077 0.000 0.763 340 S HN 0.343 nan 8.310 nan 0.000 0.512 341 D N 0.241 120.630 120.400 -0.018 0.000 2.613 341 D HA 0.267 4.909 4.640 0.003 0.000 0.230 341 D C 0.256 176.555 176.300 -0.001 0.000 1.365 341 D CA -0.102 53.892 54.000 -0.010 0.000 0.976 341 D CB 1.595 42.390 40.800 -0.008 0.000 1.415 341 D HN 0.082 nan 8.370 nan 0.000 0.589 342 T N 0.042 114.595 114.554 -0.001 0.000 3.145 342 T HA 0.290 4.642 4.350 0.003 0.000 0.255 342 T C 1.613 176.315 174.700 0.003 0.000 1.039 342 T CA 0.386 62.488 62.100 0.003 0.000 0.928 342 T CB 0.548 69.417 68.868 0.001 0.000 1.029 342 T HN 0.278 nan 8.240 nan 0.000 0.554 343 G N 2.219 111.020 108.800 0.001 0.000 2.394 343 G HA2 0.176 4.138 3.960 0.003 0.000 0.214 343 G HA3 0.176 4.138 3.960 0.003 0.000 0.214 343 G C 0.291 175.192 174.900 0.002 0.000 1.176 343 G CA 0.795 45.895 45.100 0.000 0.000 0.786 343 G HN 0.725 nan 8.290 nan 0.000 0.533 344 D N -2.831 117.572 120.400 0.006 0.000 2.626 344 D HA 0.327 4.969 4.640 0.003 0.000 0.278 344 D C 0.650 176.963 176.300 0.021 0.000 1.211 344 D CA -0.917 53.088 54.000 0.008 0.000 0.903 344 D CB 0.568 41.368 40.800 0.000 0.000 1.408 344 D HN 0.040 nan 8.370 nan 0.000 0.454 345 R N -0.660 119.857 120.500 0.028 0.000 2.280 345 R HA 0.081 4.422 4.340 0.003 0.000 0.195 345 R C 1.404 177.757 176.300 0.088 0.000 0.935 345 R CA -0.113 56.022 56.100 0.058 0.000 1.033 345 R CB -0.092 30.248 30.300 0.066 0.000 0.964 345 R HN 0.235 nan 8.270 nan 0.000 0.489 346 K N 1.783 122.214 120.400 0.053 0.000 2.049 346 K HA -0.256 4.066 4.320 0.003 0.000 0.219 346 K C 2.073 178.749 176.600 0.126 0.000 1.056 346 K CA 1.807 58.136 56.287 0.070 0.000 0.946 346 K CB -0.226 32.288 32.500 0.023 0.000 0.723 346 K HN 0.036 nan 8.250 nan 0.000 0.453 347 Q N -0.049 119.796 119.800 0.076 0.000 2.061 347 Q HA -0.113 4.228 4.340 0.003 0.000 0.204 347 Q C 2.337 178.373 176.000 0.060 0.000 0.984 347 Q CA 2.004 57.844 55.803 0.061 0.000 0.846 347 Q CB -0.301 28.459 28.738 0.036 0.000 0.902 347 Q HN 0.502 nan 8.270 nan 0.000 0.421 348 I N -0.266 120.348 120.570 0.072 0.000 2.208 348 I HA -0.316 3.856 4.170 0.003 0.000 0.245 348 I C 2.321 178.471 176.117 0.056 0.000 1.097 348 I CA 1.400 62.740 61.300 0.066 0.000 1.363 348 I CB -0.626 37.426 38.000 0.086 0.000 1.051 348 I HN 0.157 nan 8.210 nan 0.000 0.413 349 Y N 2.802 123.100 120.300 -0.004 0.000 2.014 349 Y HA -0.355 4.197 4.550 0.003 0.000 0.270 349 Y C 2.544 178.418 175.900 -0.043 0.000 1.145 349 Y CA 2.029 60.120 58.100 -0.014 0.000 1.106 349 Y CB -0.613 37.839 38.460 -0.013 0.000 0.968 349 Y HN 0.161 nan 8.280 nan 0.000 0.484 350 N N 0.902 119.573 118.700 -0.047 0.000 2.061 350 N HA -0.253 4.489 4.740 0.003 0.000 0.193 350 N C 1.995 177.356 175.510 -0.249 0.000 1.030 350 N CA 2.200 55.158 53.050 -0.154 0.000 0.856 350 N CB -0.617 37.889 38.487 0.032 0.000 1.023 350 N HN 0.512 nan 8.380 nan 0.000 0.424 351 I N 1.455 121.895 120.570 -0.216 0.000 2.052 351 I HA -0.301 3.871 4.170 0.003 0.000 0.235 351 I C 2.350 178.224 176.117 -0.405 0.000 1.046 351 I CA 1.220 62.292 61.300 -0.381 0.000 1.308 351 I CB -0.647 37.095 38.000 -0.431 0.000 1.031 351 I HN 0.051 nan 8.210 nan 0.000 0.395 352 L N 0.140 121.183 121.223 -0.301 0.000 1.990 352 L HA -0.274 4.068 4.340 0.003 0.000 0.213 352 L C 2.837 179.483 176.870 -0.374 0.000 1.072 352 L CA 1.741 56.415 54.840 -0.276 0.000 0.755 352 L CB -0.870 41.092 42.059 -0.161 0.000 0.889 352 L HN 0.327 nan 8.230 nan 0.000 0.432 353 S N -0.706 114.688 115.700 -0.510 0.000 2.389 353 S HA -0.322 4.150 4.470 0.003 0.000 0.229 353 S C 1.998 176.388 174.600 -0.350 0.000 1.048 353 S CA 2.487 60.345 58.200 -0.570 0.000 1.117 353 S CB -0.486 62.105 63.200 -1.015 0.000 1.020 353 S HN 0.462 nan 8.310 nan 0.000 0.430 354 T N 0.663 115.036 114.554 -0.302 0.000 3.139 354 T HA 0.130 4.482 4.350 0.003 0.000 0.267 354 T C 1.241 175.819 174.700 -0.203 0.000 1.164 354 T CA 0.504 62.481 62.100 -0.205 0.000 1.075 354 T CB -0.452 68.318 68.868 -0.162 0.000 0.904 354 T HN 0.372 nan 8.240 nan 0.000 0.540 355 L N -0.250 120.823 121.223 -0.250 0.000 2.585 355 L HA 0.324 4.666 4.340 0.003 0.000 0.226 355 L C 1.515 178.269 176.870 -0.193 0.000 1.113 355 L CA 0.452 55.159 54.840 -0.222 0.000 0.876 355 L CB 0.156 42.065 42.059 -0.251 0.000 1.072 355 L HN 0.464 nan 8.230 nan 0.000 0.468 356 G N 0.636 109.314 108.800 -0.203 0.000 2.207 356 G HA2 -0.203 3.759 3.960 0.003 0.000 0.216 356 G HA3 -0.203 3.759 3.960 0.003 0.000 0.216 356 G C -0.320 174.444 174.900 -0.227 0.000 1.053 356 G CA -0.111 44.883 45.100 -0.175 0.000 0.764 356 G HN 0.200 nan 8.290 nan 0.000 0.495 357 L N -1.335 119.706 121.223 -0.303 0.000 2.303 357 L HA 0.770 5.112 4.340 0.003 0.000 0.256 357 L C 0.372 177.067 176.870 -0.292 0.000 1.034 357 L CA -1.396 53.207 54.840 -0.395 0.000 0.832 357 L CB 1.687 43.298 42.059 -0.746 0.000 1.403 357 L HN -0.084 nan 8.230 nan 0.000 0.419 358 R N 1.230 121.589 120.500 -0.236 0.000 2.860 358 R HA 0.348 4.689 4.340 0.003 0.000 0.282 358 R C -2.433 173.842 176.300 -0.041 0.000 1.408 358 R CA -1.707 54.328 56.100 -0.108 0.000 1.636 358 R CB 0.352 30.614 30.300 -0.064 0.000 1.187 358 R HN 0.325 nan 8.270 nan 0.000 0.611 359 P HA -0.102 nan 4.420 nan 0.000 0.268 359 P C -0.185 177.190 177.300 0.125 0.000 1.189 359 P CA 0.564 63.739 63.100 0.126 0.000 0.771 359 P CB 0.589 32.354 31.700 0.108 0.000 0.822 360 S N -0.356 115.416 115.700 0.119 0.000 2.542 360 S HA 0.313 4.784 4.470 0.003 0.000 0.293 360 S C 1.074 175.714 174.600 0.067 0.000 1.089 360 S CA -0.483 57.758 58.200 0.067 0.000 0.961 360 S CB 1.162 64.374 63.200 0.020 0.000 1.062 360 S HN 0.354 nan 8.310 nan 0.000 0.483 361 T N 2.735 117.321 114.554 0.053 0.000 2.736 361 T HA -0.186 4.166 4.350 0.003 0.000 0.265 361 T C 1.632 176.351 174.700 0.033 0.000 1.031 361 T CA 2.725 64.850 62.100 0.041 0.000 1.155 361 T CB -0.860 68.024 68.868 0.028 0.000 0.849 361 T HN 0.832 nan 8.240 nan 0.000 0.471 362 T N 1.232 115.801 114.554 0.025 0.000 2.852 362 T HA -0.053 4.299 4.350 0.003 0.000 0.256 362 T C 1.713 176.405 174.700 -0.013 0.000 1.038 362 T CA 0.888 62.992 62.100 0.006 0.000 1.141 362 T CB -0.413 68.458 68.868 0.005 0.000 0.869 362 T HN 0.303 nan 8.240 nan 0.000 0.439 363 D N 1.072 121.462 120.400 -0.017 0.000 2.170 363 D HA -0.138 4.504 4.640 0.003 0.000 0.193 363 D C 2.279 178.568 176.300 -0.018 0.000 1.004 363 D CA 1.046 55.006 54.000 -0.067 0.000 0.860 363 D CB -0.570 40.267 40.800 0.060 0.000 0.931 363 D HN 0.399 nan 8.370 nan 0.000 0.448 364 C N 1.028 120.358 119.300 0.049 0.000 2.442 364 C HA -0.122 4.340 4.460 0.003 0.000 0.279 364 C C 2.288 177.293 174.990 0.025 0.000 1.237 364 C CA 0.481 59.537 59.018 0.063 0.000 1.722 364 C CB -0.818 26.971 27.740 0.082 0.000 2.056 364 C HN 0.379 nan 8.230 nan 0.000 0.469 365 D N 1.303 121.710 120.400 0.012 0.000 2.158 365 D HA -0.131 4.510 4.640 0.003 0.000 0.197 365 D C 1.994 178.281 176.300 -0.021 0.000 0.995 365 D CA 1.215 55.215 54.000 -0.001 0.000 0.846 365 D CB -0.421 40.378 40.800 -0.002 0.000 0.941 365 D HN 0.344 nan 8.370 nan 0.000 0.456 366 I N 1.035 121.577 120.570 -0.046 0.000 2.076 366 I HA -0.218 3.954 4.170 0.003 0.000 0.237 366 I C 2.742 178.812 176.117 -0.077 0.000 1.059 366 I CA 0.732 61.984 61.300 -0.079 0.000 1.317 366 I CB -1.375 36.539 38.000 -0.143 0.000 1.037 366 I HN -0.066 nan 8.210 nan 0.000 0.398 367 V N 1.265 121.137 119.914 -0.070 0.000 2.282 367 V HA -0.330 3.792 4.120 0.003 0.000 0.249 367 V C 2.753 178.837 176.094 -0.015 0.000 1.057 367 V CA 2.305 64.582 62.300 -0.038 0.000 1.032 367 V CB -0.990 30.865 31.823 0.053 0.000 0.645 367 V HN 0.368 nan 8.190 nan 0.000 0.447 368 R N 0.679 121.183 120.500 0.007 0.000 2.122 368 R HA -0.194 4.148 4.340 0.003 0.000 0.236 368 R C 2.411 178.699 176.300 -0.020 0.000 1.129 368 R CA 1.991 58.098 56.100 0.010 0.000 0.925 368 R CB -0.779 29.528 30.300 0.012 0.000 0.850 368 R HN 0.326 nan 8.270 nan 0.000 0.431 369 R N -0.228 120.253 120.500 -0.032 0.000 2.154 369 R HA -0.179 4.163 4.340 0.003 0.000 0.248 369 R C 2.034 178.285 176.300 -0.081 0.000 1.155 369 R CA 1.650 57.723 56.100 -0.045 0.000 0.979 369 R CB -0.516 29.763 30.300 -0.035 0.000 0.869 369 R HN 0.448 nan 8.270 nan 0.000 0.452 370 A N 0.163 122.920 122.820 -0.105 0.000 1.855 370 A HA -0.171 4.151 4.320 0.003 0.000 0.215 370 A C 2.571 180.029 177.584 -0.210 0.000 1.191 370 A CA 1.473 53.402 52.037 -0.179 0.000 0.613 370 A CB -0.919 17.962 19.000 -0.199 0.000 0.829 370 A HN 0.468 nan 8.150 nan 0.000 0.442 371 C N -0.644 118.586 119.300 -0.117 0.000 2.388 371 C HA -0.132 4.330 4.460 0.003 0.000 0.277 371 C C 2.761 177.702 174.990 -0.081 0.000 1.210 371 C CA 1.354 60.337 59.018 -0.057 0.000 1.743 371 C CB -1.083 26.688 27.740 0.052 0.000 2.047 371 C HN 0.724 nan 8.230 nan 0.000 0.458 372 E N 1.494 121.655 120.200 -0.066 0.000 2.130 372 E HA -0.190 4.162 4.350 0.003 0.000 0.196 372 E C 2.257 178.781 176.600 -0.127 0.000 0.998 372 E CA 2.201 58.560 56.400 -0.069 0.000 0.806 372 E CB -0.261 29.411 29.700 -0.048 0.000 0.738 372 E HN 0.760 nan 8.360 nan 0.000 0.459 373 S N -0.180 115.414 115.700 -0.176 0.000 2.345 373 S HA -0.108 4.364 4.470 0.003 0.000 0.220 373 S C 2.327 176.690 174.600 -0.396 0.000 1.031 373 S CA 1.418 59.475 58.200 -0.238 0.000 0.996 373 S CB -0.850 62.206 63.200 -0.241 0.000 0.882 373 S HN 0.115 nan 8.310 nan 0.000 0.445 374 V N 3.079 122.673 119.914 -0.532 0.000 2.287 374 V HA -0.186 3.936 4.120 0.003 0.000 0.248 374 V C 3.249 179.214 176.094 -0.216 0.000 1.053 374 V CA 2.139 64.128 62.300 -0.519 0.000 1.027 374 V CB -1.400 30.172 31.823 -0.419 0.000 0.646 374 V HN 0.812 nan 8.190 nan 0.000 0.447 375 S N -0.070 115.561 115.700 -0.115 0.000 2.356 375 S HA -0.247 4.225 4.470 0.003 0.000 0.223 375 S C 1.984 176.531 174.600 -0.089 0.000 1.032 375 S CA 2.191 60.392 58.200 0.002 0.000 1.005 375 S CB -0.896 62.358 63.200 0.089 0.000 0.867 375 S HN 0.589 nan 8.310 nan 0.000 0.449 376 T N 2.218 116.667 114.554 -0.174 0.000 2.720 376 T HA -0.050 4.302 4.350 0.003 0.000 0.268 376 T C 2.039 176.523 174.700 -0.359 0.000 1.037 376 T CA 1.320 63.226 62.100 -0.324 0.000 1.144 376 T CB -0.408 68.266 68.868 -0.324 0.000 0.864 376 T HN 0.286 nan 8.240 nan 0.000 0.444 377 R N 1.344 121.732 120.500 -0.187 0.000 2.081 377 R HA 0.016 4.358 4.340 0.003 0.000 0.235 377 R C 2.602 178.887 176.300 -0.025 0.000 1.131 377 R CA 1.719 57.789 56.100 -0.049 0.000 0.960 377 R CB -0.886 29.460 30.300 0.077 0.000 0.856 377 R HN 0.416 nan 8.270 nan 0.000 0.436 378 A N 0.586 123.386 122.820 -0.034 0.000 1.908 378 A HA -0.116 4.206 4.320 0.003 0.000 0.218 378 A C 2.379 179.950 177.584 -0.021 0.000 1.181 378 A CA 1.974 54.026 52.037 0.025 0.000 0.627 378 A CB -0.662 18.402 19.000 0.108 0.000 0.818 378 A HN 0.487 nan 8.150 nan 0.000 0.445 379 A N -0.827 121.836 122.820 -0.262 0.000 1.832 379 A HA -0.149 4.172 4.320 0.003 0.000 0.214 379 A C 1.918 179.513 177.584 0.019 0.000 1.200 379 A CA 1.554 53.309 52.037 -0.470 0.000 0.610 379 A CB -1.195 17.354 19.000 -0.753 0.000 0.842 379 A HN 0.720 nan 8.150 nan 0.000 0.444 380 H N -1.518 117.506 119.070 -0.076 0.000 2.321 380 H HA -0.194 4.364 4.556 0.003 0.000 0.295 380 H C 2.179 177.506 175.328 -0.001 0.000 1.102 380 H CA 1.455 57.483 56.048 -0.034 0.000 1.266 380 H CB -0.133 29.604 29.762 -0.042 0.000 1.363 380 H HN 0.288 nan 8.280 nan 0.000 0.492 381 M N -0.095 119.587 119.600 0.137 0.000 2.202 381 M HA -0.198 4.284 4.480 0.003 0.000 0.262 381 M C 2.728 179.134 176.300 0.178 0.000 1.063 381 M CA 0.713 56.081 55.300 0.114 0.000 1.097 381 M CB -1.134 31.521 32.600 0.092 0.000 1.382 381 M HN 0.442 nan 8.290 nan 0.000 0.413 382 C N 0.362 119.777 119.300 0.192 0.000 2.489 382 C HA -0.123 4.339 4.460 0.003 0.000 0.279 382 C C 3.176 178.387 174.990 0.368 0.000 1.266 382 C CA 1.638 60.840 59.018 0.307 0.000 1.707 382 C CB -0.996 27.012 27.740 0.445 0.000 2.059 382 C HN 0.725 nan 8.230 nan 0.000 0.481 383 S N 2.151 118.028 115.700 0.296 0.000 2.372 383 S HA -0.201 4.270 4.470 0.003 0.000 0.227 383 S C 2.064 176.680 174.600 0.027 0.000 1.044 383 S CA 1.995 60.211 58.200 0.026 0.000 1.050 383 S CB -1.095 62.060 63.200 -0.075 0.000 0.901 383 S HN 0.888 nan 8.310 nan 0.000 0.447 384 A N 2.619 125.454 122.820 0.024 0.000 1.848 384 A HA 0.050 4.372 4.320 0.003 0.000 0.217 384 A C 2.546 180.109 177.584 -0.034 0.000 1.220 384 A CA 2.233 54.257 52.037 -0.022 0.000 0.645 384 A CB -1.998 16.985 19.000 -0.028 0.000 0.842 384 A HN 0.771 nan 8.150 nan 0.000 0.451 385 G N -0.531 108.216 108.800 -0.089 0.000 2.514 385 G HA2 -0.274 3.688 3.960 0.003 0.000 0.217 385 G HA3 -0.274 3.688 3.960 0.003 0.000 0.217 385 G C 1.516 176.501 174.900 0.143 0.000 1.198 385 G CA 1.141 46.133 45.100 -0.180 0.000 0.780 385 G HN 0.561 nan 8.290 nan 0.000 0.565 386 L N 1.064 122.496 121.223 0.348 0.000 2.089 386 L HA -0.154 4.188 4.340 0.003 0.000 0.213 386 L C 2.916 179.892 176.870 0.177 0.000 1.079 386 L CA 2.625 57.737 54.840 0.455 0.000 0.758 386 L CB -0.962 41.401 42.059 0.507 0.000 0.891 386 L HN 0.331 nan 8.230 nan 0.000 0.433 387 A N -0.113 122.755 122.820 0.080 0.000 1.873 387 A HA -0.074 4.247 4.320 0.003 0.000 0.215 387 A C 2.406 179.974 177.584 -0.028 0.000 1.186 387 A CA 1.475 53.512 52.037 0.000 0.000 0.616 387 A CB -1.332 17.651 19.000 -0.029 0.000 0.823 387 A HN 0.495 nan 8.150 nan 0.000 0.442 388 G N -0.254 108.524 108.800 -0.036 0.000 2.476 388 G HA2 -0.200 3.762 3.960 0.003 0.000 0.218 388 G HA3 -0.200 3.762 3.960 0.003 0.000 0.218 388 G C 1.533 176.365 174.900 -0.114 0.000 1.164 388 G CA 1.516 46.569 45.100 -0.078 0.000 0.768 388 G HN 0.340 nan 8.290 nan 0.000 0.560 389 V N 1.299 121.155 119.914 -0.096 0.000 2.255 389 V HA -0.211 3.911 4.120 0.003 0.000 0.247 389 V C 2.807 178.759 176.094 -0.237 0.000 1.051 389 V CA 1.822 63.969 62.300 -0.255 0.000 1.018 389 V CB -0.481 31.260 31.823 -0.138 0.000 0.641 389 V HN 0.413 nan 8.190 nan 0.000 0.445 390 I N 0.055 120.560 120.570 -0.109 0.000 2.142 390 I HA -0.258 3.914 4.170 0.003 0.000 0.240 390 I C 2.344 178.408 176.117 -0.089 0.000 1.078 390 I CA 2.030 63.278 61.300 -0.087 0.000 1.343 390 I CB -0.698 37.267 38.000 -0.058 0.000 1.046 390 I HN 0.416 nan 8.210 nan 0.000 0.405 391 N N 0.836 119.488 118.700 -0.081 0.000 2.007 391 N HA -0.286 4.456 4.740 0.003 0.000 0.197 391 N C 1.934 177.395 175.510 -0.082 0.000 1.050 391 N CA 1.704 54.712 53.050 -0.070 0.000 0.856 391 N CB -0.183 38.267 38.487 -0.062 0.000 1.050 391 N HN 0.227 nan 8.380 nan 0.000 0.423 392 R N 1.299 121.733 120.500 -0.111 0.000 2.174 392 R HA -0.129 4.213 4.340 0.003 0.000 0.253 392 R C 1.716 177.954 176.300 -0.103 0.000 1.165 392 R CA 1.677 57.706 56.100 -0.118 0.000 0.984 392 R CB -0.473 29.721 30.300 -0.177 0.000 0.873 392 R HN 0.354 nan 8.270 nan 0.000 0.456 393 M N -0.397 119.134 119.600 -0.116 0.000 2.349 393 M HA 0.037 4.519 4.480 0.003 0.000 0.266 393 M C 2.449 178.727 176.300 -0.036 0.000 1.076 393 M CA 1.397 56.660 55.300 -0.062 0.000 1.126 393 M CB -0.150 32.418 32.600 -0.054 0.000 1.392 393 M HN 0.266 nan 8.290 nan 0.000 0.440 394 R N 0.759 121.233 120.500 -0.044 0.000 2.057 394 R HA -0.176 4.166 4.340 0.003 0.000 0.229 394 R C 1.948 178.232 176.300 -0.026 0.000 1.136 394 R CA 1.762 57.842 56.100 -0.033 0.000 0.952 394 R CB -0.127 30.151 30.300 -0.036 0.000 0.848 394 R HN 0.117 nan 8.270 nan 0.000 0.430 395 E N 0.696 120.878 120.200 -0.031 0.000 2.114 395 E HA -0.193 4.159 4.350 0.003 0.000 0.199 395 E C 1.657 178.247 176.600 -0.017 0.000 1.008 395 E CA 2.221 58.606 56.400 -0.024 0.000 0.810 395 E CB -0.132 29.550 29.700 -0.029 0.000 0.739 395 E HN 0.331 nan 8.360 nan 0.000 0.456 396 S N -0.021 115.671 115.700 -0.015 0.000 2.462 396 S HA -0.179 4.293 4.470 0.003 0.000 0.219 396 S C 1.307 175.905 174.600 -0.003 0.000 1.048 396 S CA 1.112 59.309 58.200 -0.004 0.000 1.119 396 S CB -0.400 62.804 63.200 0.007 0.000 1.100 396 S HN 0.243 nan 8.310 nan 0.000 0.411 397 R N 2.850 123.348 120.500 -0.003 0.000 3.247 397 R HA 0.152 4.494 4.340 0.003 0.000 0.212 397 R C -0.846 175.451 176.300 -0.005 0.000 1.604 397 R CA -0.014 56.084 56.100 -0.002 0.000 1.279 397 R CB -0.681 29.619 30.300 0.000 0.000 1.277 397 R HN 0.202 nan 8.270 nan 0.000 0.669 398 S N 2.739 118.436 115.700 -0.006 0.000 2.673 398 S HA -0.056 4.416 4.470 0.003 0.000 0.308 398 S C 0.018 174.615 174.600 -0.006 0.000 1.246 398 S CA 0.576 58.772 58.200 -0.007 0.000 1.077 398 S CB 0.502 63.698 63.200 -0.006 0.000 0.814 398 S HN 0.647 nan 8.310 nan 0.000 0.503 399 E N 1.746 121.941 120.200 -0.007 0.000 2.427 399 E HA 0.222 4.574 4.350 0.003 0.000 0.279 399 E C -0.407 176.188 176.600 -0.008 0.000 1.120 399 E CA -0.512 55.884 56.400 -0.006 0.000 0.869 399 E CB 0.206 29.904 29.700 -0.004 0.000 1.393 399 E HN 0.334 nan 8.360 nan 0.000 0.443 400 D N -0.377 120.019 120.400 -0.006 0.000 2.144 400 D HA -0.039 4.603 4.640 0.003 0.000 0.247 400 D C 0.478 176.772 176.300 -0.010 0.000 1.166 400 D CA 2.366 56.362 54.000 -0.007 0.000 1.014 400 D CB -0.312 40.485 40.800 -0.005 0.000 1.532 400 D HN 0.262 nan 8.370 nan 0.000 0.551 401 V N -1.616 118.291 119.914 -0.010 0.000 2.513 401 V HA 0.452 4.574 4.120 0.003 0.000 0.299 401 V C -0.434 175.650 176.094 -0.016 0.000 1.035 401 V CA -1.000 61.291 62.300 -0.014 0.000 0.889 401 V CB 1.551 33.366 31.823 -0.013 0.000 0.988 401 V HN 0.269 nan 8.190 nan 0.000 0.440 402 M N 5.445 125.032 119.600 -0.022 0.000 2.094 402 M HA 0.468 4.950 4.480 0.003 0.000 0.348 402 M C 0.073 176.354 176.300 -0.033 0.000 1.267 402 M CA -0.247 55.038 55.300 -0.025 0.000 1.125 402 M CB 0.177 32.759 32.600 -0.030 0.000 1.527 402 M HN 0.740 nan 8.290 nan 0.000 0.447 403 R N 5.891 126.374 120.500 -0.028 0.000 2.608 403 R HA 0.405 4.747 4.340 0.003 0.000 0.277 403 R C -0.583 175.691 176.300 -0.043 0.000 1.341 403 R CA -0.099 55.980 56.100 -0.035 0.000 1.199 403 R CB -0.131 30.154 30.300 -0.024 0.000 1.156 403 R HN 0.728 nan 8.270 nan 0.000 0.558 404 I N 0.760 121.291 120.570 -0.066 0.000 2.648 404 I HA 0.355 4.527 4.170 0.003 0.000 0.304 404 I C -0.415 175.630 176.117 -0.121 0.000 1.009 404 I CA -0.505 60.750 61.300 -0.076 0.000 1.114 404 I CB 2.303 40.258 38.000 -0.074 0.000 1.293 404 I HN 0.353 nan 8.210 nan 0.000 0.449 405 T N 5.137 119.623 114.554 -0.113 0.000 2.885 405 T HA 0.546 4.898 4.350 0.003 0.000 0.285 405 T C -0.899 173.703 174.700 -0.162 0.000 1.019 405 T CA -0.426 61.583 62.100 -0.150 0.000 1.010 405 T CB 1.942 70.753 68.868 -0.094 0.000 1.022 405 T HN 0.267 nan 8.240 nan 0.000 0.466 406 V N 1.656 121.429 119.914 -0.235 0.000 2.540 406 V HA 0.727 4.849 4.120 0.003 0.000 0.302 406 V C 0.549 176.600 176.094 -0.071 0.000 1.035 406 V CA -0.886 61.308 62.300 -0.176 0.000 0.873 406 V CB 1.894 33.547 31.823 -0.284 0.000 0.992 406 V HN 1.054 nan 8.190 nan 0.000 0.428 407 G N 3.408 112.186 108.800 -0.036 0.000 2.322 407 G HA2 0.616 4.577 3.960 0.003 0.000 0.309 407 G HA3 0.616 4.577 3.960 0.003 0.000 0.309 407 G C -0.834 174.058 174.900 -0.014 0.000 1.121 407 G CA -0.294 44.803 45.100 -0.005 0.000 0.886 407 G HN 0.601 nan 8.290 nan 0.000 0.447 408 V N 1.820 121.731 119.914 -0.006 0.000 2.914 408 V HA 0.757 4.879 4.120 0.003 0.000 0.314 408 V C -0.815 175.273 176.094 -0.009 0.000 1.084 408 V CA -0.889 61.346 62.300 -0.110 0.000 0.963 408 V CB 2.252 33.778 31.823 -0.494 0.000 1.025 408 V HN 0.766 nan 8.190 nan 0.000 0.432 409 D N -0.096 120.295 120.400 -0.014 0.000 2.622 409 D HA 0.740 5.382 4.640 0.003 0.000 0.255 409 D C -0.449 175.872 176.300 0.036 0.000 1.246 409 D CA 0.812 54.844 54.000 0.054 0.000 0.795 409 D CB 2.284 43.101 40.800 0.027 0.000 1.369 409 D HN 1.194 nan 8.370 nan 0.000 0.425 410 G N -0.203 108.621 108.800 0.039 0.000 2.317 410 G HA2 0.273 4.235 3.960 0.003 0.000 0.445 410 G HA3 0.273 4.235 3.960 0.003 0.000 0.445 410 G C 0.597 175.481 174.900 -0.028 0.000 1.486 410 G CA 0.387 45.480 45.100 -0.010 0.000 0.991 410 G HN 0.801 nan 8.290 nan 0.000 0.660 411 S N -0.758 114.901 115.700 -0.069 0.000 2.368 411 S HA -0.087 4.385 4.470 0.003 0.000 0.224 411 S C 2.352 176.885 174.600 -0.112 0.000 1.029 411 S CA 2.226 60.385 58.200 -0.069 0.000 0.988 411 S CB -0.400 62.760 63.200 -0.066 0.000 0.838 411 S HN 1.285 nan 8.310 nan 0.000 0.462 412 V N 0.824 120.561 119.914 -0.294 0.000 2.261 412 V HA -0.165 3.957 4.120 0.003 0.000 0.246 412 V C 2.317 178.042 176.094 -0.614 0.000 1.047 412 V CA 2.103 63.996 62.300 -0.679 0.000 1.015 412 V CB -1.141 30.126 31.823 -0.927 0.000 0.642 412 V HN 0.630 nan 8.190 nan 0.000 0.446 413 Y N 0.729 120.684 120.300 -0.573 0.000 2.574 413 Y HA -0.064 4.488 4.550 0.003 0.000 0.294 413 Y C 2.103 177.905 175.900 -0.164 0.000 1.142 413 Y CA 1.272 59.139 58.100 -0.388 0.000 1.314 413 Y CB -0.038 38.264 38.460 -0.263 0.000 0.991 413 Y HN 0.204 nan 8.280 nan 0.000 0.555 414 K N -0.786 119.515 120.400 -0.166 0.000 2.373 414 K HA 0.280 4.602 4.320 0.003 0.000 0.200 414 K C 0.481 177.019 176.600 -0.104 0.000 1.054 414 K CA 0.201 56.407 56.287 -0.135 0.000 1.065 414 K CB 0.657 33.141 32.500 -0.026 0.000 0.886 414 K HN 0.268 nan 8.250 nan 0.000 0.546 415 L N 0.057 121.257 121.223 -0.038 0.000 3.259 415 L HA 0.228 4.570 4.340 0.003 0.000 0.292 415 L C -0.666 176.100 176.870 -0.174 0.000 1.219 415 L CA -0.136 54.664 54.840 -0.066 0.000 1.035 415 L CB 0.487 42.507 42.059 -0.065 0.000 1.424 415 L HN 0.064 nan 8.230 nan 0.000 0.603 416 H N -0.501 118.457 119.070 -0.187 0.000 2.645 416 H HA 0.269 4.826 4.556 0.003 0.000 0.257 416 H C -1.940 173.344 175.328 -0.073 0.000 1.269 416 H CA -1.888 54.093 56.048 -0.112 0.000 1.409 416 H CB 0.926 30.616 29.762 -0.119 0.000 1.434 416 H HN -0.169 nan 8.280 nan 0.000 0.505 417 P HA -0.291 nan 4.420 nan 0.000 0.213 417 P C 1.955 179.256 177.300 0.002 0.000 1.176 417 P CA 1.999 65.071 63.100 -0.046 0.000 0.919 417 P CB 0.379 32.046 31.700 -0.056 0.000 0.791 418 S N -1.528 114.192 115.700 0.033 0.000 2.359 418 S HA -0.263 4.209 4.470 0.003 0.000 0.222 418 S C 1.876 176.526 174.600 0.083 0.000 1.038 418 S CA 1.683 59.907 58.200 0.039 0.000 1.051 418 S CB -1.471 61.752 63.200 0.038 0.000 0.944 418 S HN 0.090 nan 8.310 nan 0.000 0.433 419 F N 2.161 122.107 119.950 -0.007 0.000 2.045 419 F HA -0.254 4.275 4.527 0.003 0.000 0.297 419 F C 2.462 178.254 175.800 -0.014 0.000 1.114 419 F CA 2.534 60.531 58.000 -0.006 0.000 1.207 419 F CB -0.513 38.482 39.000 -0.009 0.000 0.964 419 F HN 0.272 nan 8.300 nan 0.000 0.486 420 K N 0.316 120.950 120.400 0.390 0.000 2.044 420 K HA -0.300 4.022 4.320 0.003 0.000 0.210 420 K C 2.233 178.755 176.600 -0.130 0.000 1.049 420 K CA 2.033 58.357 56.287 0.061 0.000 0.927 420 K CB -0.463 31.821 32.500 -0.361 0.000 0.713 420 K HN 0.536 nan 8.250 nan 0.000 0.443 421 E N -0.104 120.034 120.200 -0.105 0.000 2.038 421 E HA -0.228 4.124 4.350 0.003 0.000 0.195 421 E C 2.071 178.661 176.600 -0.017 0.000 1.000 421 E CA 1.173 57.525 56.400 -0.079 0.000 0.803 421 E CB 0.143 29.819 29.700 -0.041 0.000 0.750 421 E HN 0.207 nan 8.360 nan 0.000 0.448 422 R N -0.085 120.403 120.500 -0.020 0.000 2.075 422 R HA -0.130 4.212 4.340 0.003 0.000 0.232 422 R C 2.288 178.612 176.300 0.040 0.000 1.126 422 R CA 1.073 57.170 56.100 -0.005 0.000 0.963 422 R CB -1.195 29.047 30.300 -0.098 0.000 0.858 422 R HN 0.318 nan 8.270 nan 0.000 0.435 423 F N 1.354 121.202 119.950 -0.170 0.000 2.126 423 F HA -0.227 4.302 4.527 0.003 0.000 0.299 423 F C 2.266 178.132 175.800 0.109 0.000 1.096 423 F CA 1.675 59.623 58.000 -0.087 0.000 1.255 423 F CB -0.221 38.695 39.000 -0.141 0.000 0.997 423 F HN 0.146 nan 8.300 nan 0.000 0.479 424 H N -0.722 118.313 119.070 -0.059 0.000 2.321 424 H HA -0.103 4.455 4.556 0.003 0.000 0.300 424 H C 2.375 177.642 175.328 -0.102 0.000 1.087 424 H CA 0.629 56.548 56.048 -0.214 0.000 1.319 424 H CB -0.286 29.346 29.762 -0.217 0.000 1.379 424 H HN 0.413 nan 8.280 nan 0.000 0.501 425 A N 0.461 123.334 122.820 0.088 0.000 1.829 425 A HA -0.252 4.070 4.320 0.003 0.000 0.216 425 A C 2.466 180.046 177.584 -0.006 0.000 1.207 425 A CA 1.877 53.943 52.037 0.048 0.000 0.622 425 A CB -1.279 17.752 19.000 0.051 0.000 0.846 425 A HN 0.403 nan 8.150 nan 0.000 0.447 426 S N -1.159 114.534 115.700 -0.013 0.000 2.434 426 S HA -0.178 4.293 4.470 0.003 0.000 0.243 426 S C 1.758 176.287 174.600 -0.119 0.000 1.045 426 S CA 1.812 59.965 58.200 -0.078 0.000 1.019 426 S CB -0.579 62.604 63.200 -0.028 0.000 0.811 426 S HN 0.311 nan 8.310 nan 0.000 0.485 427 V N 1.029 120.853 119.914 -0.151 0.000 2.283 427 V HA -0.010 4.112 4.120 0.003 0.000 0.239 427 V C 2.440 178.499 176.094 -0.058 0.000 1.035 427 V CA 1.842 64.054 62.300 -0.147 0.000 1.018 427 V CB -0.583 31.107 31.823 -0.222 0.000 0.658 427 V HN 0.406 nan 8.190 nan 0.000 0.459 428 R N 0.305 120.800 120.500 -0.009 0.000 2.170 428 R HA -0.131 4.211 4.340 0.003 0.000 0.242 428 R C 1.788 178.080 176.300 -0.014 0.000 1.145 428 R CA 1.184 57.288 56.100 0.007 0.000 0.984 428 R CB -0.323 30.003 30.300 0.044 0.000 0.869 428 R HN 0.453 nan 8.270 nan 0.000 0.455 429 R N 0.378 120.862 120.500 -0.026 0.000 2.547 429 R HA 0.166 4.508 4.340 0.003 0.000 0.258 429 R C 0.530 176.802 176.300 -0.048 0.000 1.115 429 R CA 0.240 56.321 56.100 -0.033 0.000 1.152 429 R CB 0.309 30.588 30.300 -0.035 0.000 1.221 429 R HN 0.203 nan 8.270 nan 0.000 0.539 430 L N -1.020 120.175 121.223 -0.047 0.000 3.888 430 L HA 0.086 4.428 4.340 0.003 0.000 0.369 430 L C 0.031 176.875 176.870 -0.043 0.000 1.200 430 L CA 0.061 54.871 54.840 -0.050 0.000 1.268 430 L CB 1.450 43.470 42.059 -0.064 0.000 1.573 430 L HN 0.067 nan 8.230 nan 0.000 0.632 431 T N -2.278 112.253 114.554 -0.038 0.000 3.401 431 T HA 0.439 4.791 4.350 0.003 0.000 0.341 431 T C -2.723 171.959 174.700 -0.031 0.000 1.674 431 T CA -1.748 60.329 62.100 -0.038 0.000 1.600 431 T CB 0.489 69.331 68.868 -0.043 0.000 0.974 431 T HN -0.240 nan 8.240 nan 0.000 0.672 432 P HA 0.168 nan 4.420 nan 0.000 0.264 432 P C 0.640 177.926 177.300 -0.022 0.000 1.193 432 P CA 0.730 63.817 63.100 -0.022 0.000 0.763 432 P CB 0.482 32.170 31.700 -0.020 0.000 0.810 433 S N 0.191 115.880 115.700 -0.019 0.000 3.749 433 S HA -0.173 4.299 4.470 0.003 0.000 0.348 433 S C -0.167 174.419 174.600 -0.024 0.000 1.045 433 S CA 0.321 58.510 58.200 -0.018 0.000 1.051 433 S CB -2.751 60.439 63.200 -0.016 0.000 0.898 433 S HN 0.522 nan 8.310 nan 0.000 0.472 434 C N 1.005 120.288 119.300 -0.028 0.000 2.551 434 C HA 0.579 5.041 4.460 0.003 0.000 0.332 434 C C 0.096 175.061 174.990 -0.042 0.000 1.139 434 C CA -0.767 58.228 59.018 -0.038 0.000 1.328 434 C CB 1.491 29.202 27.740 -0.048 0.000 1.903 434 C HN 0.705 nan 8.230 nan 0.000 0.459 435 E N 2.415 122.586 120.200 -0.047 0.000 1.993 435 E HA 0.375 4.727 4.350 0.003 0.000 0.271 435 E C -0.689 175.857 176.600 -0.090 0.000 1.008 435 E CA 0.110 56.480 56.400 -0.049 0.000 0.814 435 E CB 0.623 30.302 29.700 -0.036 0.000 1.098 435 E HN 0.570 nan 8.360 nan 0.000 0.407 436 I N 3.403 123.901 120.570 -0.119 0.000 2.297 436 I HA 0.141 4.313 4.170 0.003 0.000 0.291 436 I C 0.005 175.941 176.117 -0.301 0.000 1.033 436 I CA -0.448 60.698 61.300 -0.257 0.000 1.253 436 I CB 0.917 38.727 38.000 -0.316 0.000 1.396 436 I HN 0.298 nan 8.210 nan 0.000 0.476 437 T N 3.794 118.161 114.554 -0.311 0.000 2.779 437 T HA 0.577 4.929 4.350 0.003 0.000 0.280 437 T C -0.411 174.117 174.700 -0.285 0.000 0.987 437 T CA -0.608 61.388 62.100 -0.174 0.000 0.966 437 T CB 0.882 69.709 68.868 -0.069 0.000 0.933 437 T HN 0.052 nan 8.240 nan 0.000 0.442 438 F N 2.252 122.181 119.950 -0.034 0.000 2.379 438 F HA 0.671 5.199 4.527 0.003 0.000 0.332 438 F C 0.402 176.260 175.800 0.098 0.000 1.096 438 F CA -1.547 56.480 58.000 0.044 0.000 1.105 438 F CB 1.137 40.212 39.000 0.124 0.000 1.189 438 F HN 0.502 nan 8.300 nan 0.000 0.515 439 I N 2.135 122.861 120.570 0.260 0.000 2.571 439 I HA 0.275 4.447 4.170 0.003 0.000 0.286 439 I C -0.765 175.461 176.117 0.183 0.000 1.134 439 I CA -0.348 61.061 61.300 0.181 0.000 1.052 439 I CB 1.160 39.205 38.000 0.075 0.000 1.237 439 I HN 0.660 nan 8.210 nan 0.000 0.435 440 E N 3.952 124.281 120.200 0.214 0.000 2.410 440 E HA 0.198 4.549 4.350 0.003 0.000 0.255 440 E C 0.111 176.778 176.600 0.112 0.000 1.194 440 E CA -0.288 56.230 56.400 0.197 0.000 0.955 440 E CB 0.669 30.492 29.700 0.207 0.000 0.988 440 E HN 0.682 nan 8.360 nan 0.000 0.461 441 S N 0.346 116.101 115.700 0.092 0.000 2.632 441 S HA 0.153 4.625 4.470 0.003 0.000 0.267 441 S C 0.206 174.842 174.600 0.060 0.000 1.276 441 S CA -0.940 57.297 58.200 0.061 0.000 0.998 441 S CB 1.367 64.594 63.200 0.046 0.000 0.953 441 S HN 0.498 nan 8.310 nan 0.000 0.547 442 E N 0.610 120.842 120.200 0.054 0.000 2.478 442 E HA 0.012 4.364 4.350 0.003 0.000 0.262 442 E C -0.310 176.316 176.600 0.045 0.000 1.243 442 E CA 0.223 56.654 56.400 0.051 0.000 1.039 442 E CB 0.341 30.074 29.700 0.056 0.000 0.983 442 E HN 0.601 nan 8.360 nan 0.000 0.479 443 E N 0.911 121.135 120.200 0.039 0.000 2.130 443 E HA 0.359 4.711 4.350 0.003 0.000 0.284 443 E C -0.158 176.460 176.600 0.031 0.000 1.018 443 E CA 0.234 56.654 56.400 0.032 0.000 0.817 443 E CB 0.987 30.703 29.700 0.027 0.000 1.078 443 E HN 0.775 nan 8.360 nan 0.000 0.396 444 G N 2.475 111.293 108.800 0.029 0.000 2.623 444 G HA2 -0.141 3.821 3.960 0.003 0.000 0.281 444 G HA3 -0.141 3.821 3.960 0.003 0.000 0.281 444 G C -0.202 174.720 174.900 0.036 0.000 1.087 444 G CA 0.235 45.352 45.100 0.029 0.000 1.244 444 G HN 0.522 nan 8.290 nan 0.000 0.544 445 S N -1.704 114.019 115.700 0.038 0.000 2.710 445 S HA 0.725 5.197 4.470 0.003 0.000 0.274 445 S C 0.755 175.381 174.600 0.043 0.000 1.029 445 S CA 0.088 58.316 58.200 0.046 0.000 0.864 445 S CB 0.919 64.151 63.200 0.053 0.000 1.103 445 S HN 1.691 nan 8.310 nan 0.000 0.460 446 G N 1.229 110.060 108.800 0.051 0.000 2.851 446 G HA2 0.410 4.371 3.960 0.003 0.000 0.208 446 G HA3 0.410 4.371 3.960 0.003 0.000 0.208 446 G C 0.600 175.529 174.900 0.048 0.000 1.894 446 G CA 0.186 45.313 45.100 0.045 0.000 0.732 446 G HN 0.812 nan 8.290 nan 0.000 0.802 447 R N -0.294 120.246 120.500 0.066 0.000 0.578 447 R HA 0.349 4.691 4.340 0.003 0.000 0.048 447 R C 2.239 178.591 176.300 0.086 0.000 0.480 447 R CA 0.795 56.939 56.100 0.073 0.000 2.166 447 R CB -1.157 29.203 30.300 0.101 0.000 0.498 447 R HN 0.395 nan 8.270 nan 0.000 0.803 448 G N -0.268 108.630 108.800 0.163 0.000 2.549 448 G HA2 -0.275 3.687 3.960 0.003 0.000 0.222 448 G HA3 -0.275 3.687 3.960 0.003 0.000 0.222 448 G C 1.448 176.462 174.900 0.190 0.000 1.100 448 G CA 0.950 46.200 45.100 0.249 0.000 0.739 448 G HN 0.682 nan 8.290 nan 0.000 0.577 449 A N 1.165 124.072 122.820 0.145 0.000 1.835 449 A HA 0.422 4.744 4.320 0.003 0.000 0.213 449 A C 2.859 180.498 177.584 0.091 0.000 1.210 449 A CA 1.953 54.063 52.037 0.122 0.000 0.605 449 A CB -1.020 18.048 19.000 0.113 0.000 0.860 449 A HN 0.829 nan 8.150 nan 0.000 0.447 450 A N -0.502 122.360 122.820 0.070 0.000 1.986 450 A HA -0.105 4.217 4.320 0.003 0.000 0.220 450 A C 2.120 179.744 177.584 0.066 0.000 1.171 450 A CA 1.970 54.043 52.037 0.061 0.000 0.640 450 A CB -0.663 18.364 19.000 0.046 0.000 0.811 450 A HN 0.686 nan 8.150 nan 0.000 0.451 451 L N 0.641 121.879 121.223 0.025 0.000 1.961 451 L HA -0.120 4.222 4.340 0.003 0.000 0.209 451 L C 2.632 179.549 176.870 0.078 0.000 1.075 451 L CA 2.683 57.520 54.840 -0.005 0.000 0.749 451 L CB -1.147 40.706 42.059 -0.343 0.000 0.890 451 L HN 0.482 nan 8.230 nan 0.000 0.433 452 V N -2.465 117.512 119.914 0.106 0.000 2.439 452 V HA -0.268 3.854 4.120 0.003 0.000 0.253 452 V C 2.462 178.620 176.094 0.105 0.000 1.074 452 V CA 2.179 64.578 62.300 0.164 0.000 1.076 452 V CB -1.615 30.328 31.823 0.199 0.000 0.664 452 V HN 0.606 nan 8.190 nan 0.000 0.461 453 S N 0.801 116.555 115.700 0.090 0.000 2.317 453 S HA 0.075 4.547 4.470 0.003 0.000 0.212 453 S C 2.205 176.832 174.600 0.045 0.000 1.030 453 S CA 1.337 59.578 58.200 0.069 0.000 0.970 453 S CB -0.704 62.536 63.200 0.067 0.000 0.928 453 S HN 1.062 nan 8.310 nan 0.000 0.451 454 A N 0.670 123.530 122.820 0.067 0.000 2.104 454 A HA -0.093 4.229 4.320 0.003 0.000 0.223 454 A C 2.282 179.829 177.584 -0.061 0.000 1.164 454 A CA 1.945 54.026 52.037 0.072 0.000 0.659 454 A CB -0.954 18.160 19.000 0.191 0.000 0.808 454 A HN 0.544 nan 8.150 nan 0.000 0.465 455 V N -1.331 118.491 119.914 -0.155 0.000 2.575 455 V HA 0.166 4.288 4.120 0.003 0.000 0.242 455 V C 2.617 178.618 176.094 -0.154 0.000 1.045 455 V CA 1.568 63.630 62.300 -0.396 0.000 1.065 455 V CB -0.308 31.249 31.823 -0.443 0.000 0.717 455 V HN 0.554 nan 8.190 nan 0.000 0.467 456 A N -0.849 121.953 122.820 -0.030 0.000 2.131 456 A HA -0.221 4.101 4.320 0.003 0.000 0.220 456 A C 2.152 179.747 177.584 0.019 0.000 1.158 456 A CA 2.117 54.178 52.037 0.039 0.000 0.665 456 A CB -1.012 18.048 19.000 0.100 0.000 0.795 456 A HN 0.727 nan 8.150 nan 0.000 0.460 457 C N -0.963 118.334 119.300 -0.004 0.000 2.538 457 C HA 0.107 4.569 4.460 0.003 0.000 0.281 457 C C 2.286 177.276 174.990 -0.000 0.000 1.320 457 C CA 0.462 59.483 59.018 0.004 0.000 1.714 457 C CB -0.585 27.162 27.740 0.011 0.000 2.095 457 C HN 0.438 nan 8.230 nan 0.000 0.497 458 K N 1.582 121.965 120.400 -0.029 0.000 2.504 458 K HA -0.058 4.264 4.320 0.003 0.000 0.195 458 K C 1.802 178.410 176.600 0.013 0.000 1.036 458 K CA 0.905 57.192 56.287 0.001 0.000 0.984 458 K CB -0.116 32.374 32.500 -0.016 0.000 0.788 458 K HN 0.461 nan 8.250 nan 0.000 0.488 459 K N 1.004 121.398 120.400 -0.011 0.000 2.166 459 K HA 0.120 4.442 4.320 0.003 0.000 0.201 459 K C 1.690 178.303 176.600 0.023 0.000 1.052 459 K CA 1.028 57.317 56.287 0.004 0.000 0.969 459 K CB -0.220 32.282 32.500 0.004 0.000 0.761 459 K HN -0.067 nan 8.250 nan 0.000 0.459 460 A N 0.655 123.490 122.820 0.024 0.000 2.194 460 A HA -0.111 4.211 4.320 0.003 0.000 0.220 460 A C 1.475 179.073 177.584 0.025 0.000 1.162 460 A CA 1.207 53.258 52.037 0.024 0.000 0.674 460 A CB -1.381 17.630 19.000 0.019 0.000 0.789 460 A HN 0.538 nan 8.150 nan 0.000 0.470 461 C N 0.000 119.318 119.300 0.031 0.000 2.653 461 C HA 0.000 4.462 4.460 0.003 0.000 0.325 461 C CA 0.000 59.040 59.018 0.036 0.000 1.963 461 C CB 0.000 27.770 27.740 0.050 0.000 2.134 461 C HN 0.000 nan 8.230 nan 0.000 0.568