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 3hte_1_B DATA FIRST_RESID 64 DATA SEQUENCE LPTPHEIRNH LDDYVIGQEQ AKKVLAVAVY NHYKRLRNGD TSNGVELGKS DATA SEQUENCE NILLIGPTGS GKTLLAETLA RLLDVPFTMA DATTLTEXGY VGEDVENIIQ DATA SEQUENCE KLLQKCDYDV QKAQRGIVYI DQIDKISRXX XXXXXXXXXS GEGVQQALLK DATA SEQUENCE LIEGTXXXXX XXXXXXXXXX XXLQVDTSKI LFICGGAFAG LDKVISHRVE DATA SEQUENCE TGXXXXXXXX XXXXSDKASE GELLAQVEPE DLIKFGLIPE FIGRLPVVAT DATA SEQUENCE LNELSEEALI QILKEPKNAL TKQYQALFNL EGVDLEFRDE ALDAIAKKAM DATA SEQUENCE ARKTGARGLR SIVEAALLDT MYDLPSMEDV EKVVIDESVI DGQSKPLLIY 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 64 L HA 0.000 nan 4.340 nan 0.000 0.249 64 L C 0.000 176.942 176.870 0.120 0.000 1.165 64 L CA 0.000 54.863 54.840 0.038 0.000 0.813 64 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 65 P HA 0.256 nan 4.420 nan 0.000 0.286 65 P C -0.288 177.155 177.300 0.238 0.000 1.269 65 P CA -0.266 62.928 63.100 0.157 0.000 0.787 65 P CB 1.123 32.901 31.700 0.130 0.000 0.920 66 T N 0.981 115.618 114.554 0.138 0.000 2.906 66 T HA 0.071 4.421 4.350 -0.000 0.000 0.320 66 T C -1.649 173.037 174.700 -0.023 0.000 1.088 66 T CA -0.957 61.124 62.100 -0.031 0.000 1.120 66 T CB -0.239 68.581 68.868 -0.080 0.000 1.000 66 T HN 0.155 nan 8.240 nan 0.000 0.550 67 P HA -0.176 nan 4.420 nan 0.000 0.217 67 P C 1.545 178.854 177.300 0.016 0.000 1.151 67 P CA 1.428 64.499 63.100 -0.048 0.000 0.849 67 P CB -0.148 31.485 31.700 -0.111 0.000 0.787 68 H N -0.155 118.854 119.070 -0.102 0.000 2.289 68 H HA -0.148 4.407 4.556 -0.000 0.000 0.296 68 H C 1.904 177.186 175.328 -0.077 0.000 1.091 68 H CA 1.576 57.577 56.048 -0.079 0.000 1.274 68 H CB -0.145 29.569 29.762 -0.080 0.000 1.364 68 H HN 0.309 nan 8.280 nan 0.000 0.490 69 E N 0.339 120.581 120.200 0.070 0.000 2.106 69 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 69 E C 2.375 178.974 176.600 -0.003 0.000 0.984 69 E CA 0.816 57.211 56.400 -0.009 0.000 0.806 69 E CB 0.036 29.779 29.700 0.072 0.000 0.750 69 E HN 0.480 nan 8.360 nan 0.000 0.458 70 I N 0.825 121.439 120.570 0.073 0.000 2.226 70 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 70 I C 2.749 178.887 176.117 0.036 0.000 1.100 70 I CA 1.091 62.447 61.300 0.095 0.000 1.374 70 I CB -0.321 37.734 38.000 0.091 0.000 1.057 70 I HN 0.028 nan 8.210 nan 0.000 0.413 71 R N 1.276 121.766 120.500 -0.017 0.000 2.096 71 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 71 R C 2.267 178.533 176.300 -0.058 0.000 1.127 71 R CA 1.594 57.668 56.100 -0.044 0.000 0.968 71 R CB -0.270 29.974 30.300 -0.093 0.000 0.861 71 R HN 0.295 nan 8.270 nan 0.000 0.440 72 N N 0.338 118.969 118.700 -0.116 0.000 2.166 72 N HA -0.184 4.555 4.740 -0.000 0.000 0.186 72 N C 1.346 176.776 175.510 -0.135 0.000 1.019 72 N CA 1.376 54.326 53.050 -0.168 0.000 0.856 72 N CB -0.215 38.109 38.487 -0.272 0.000 0.993 72 N HN 0.416 nan 8.380 nan 0.000 0.426 73 H N 0.054 119.145 119.070 0.035 0.000 2.502 73 H HA 0.099 4.655 4.556 -0.000 0.000 0.283 73 H C 1.961 177.342 175.328 0.088 0.000 1.015 73 H CA 0.342 56.431 56.048 0.069 0.000 1.298 73 H CB 0.202 29.973 29.762 0.015 0.000 1.411 73 H HN 0.245 nan 8.280 nan 0.000 0.556 74 L N 0.288 121.584 121.223 0.122 0.000 2.240 74 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 74 L C 1.838 178.776 176.870 0.112 0.000 1.106 74 L CA 0.617 55.504 54.840 0.079 0.000 0.793 74 L CB -0.060 42.010 42.059 0.019 0.000 0.927 74 L HN 0.029 nan 8.230 nan 0.000 0.446 75 D N 0.225 120.672 120.400 0.078 0.000 2.218 75 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 75 D C 1.485 177.830 176.300 0.075 0.000 0.976 75 D CA 1.044 55.074 54.000 0.051 0.000 0.853 75 D CB -0.060 40.745 40.800 0.008 0.000 0.939 75 D HN 0.335 nan 8.370 nan 0.000 0.481 76 D N -0.872 119.617 120.400 0.149 0.000 2.289 76 D HA -0.076 4.564 4.640 -0.000 0.000 0.207 76 D C 1.333 177.616 176.300 -0.027 0.000 0.966 76 D CA 0.618 54.663 54.000 0.076 0.000 0.868 76 D CB -0.089 40.783 40.800 0.121 0.000 0.943 76 D HN 0.353 nan 8.370 nan 0.000 0.514 77 Y N -0.225 120.073 120.300 -0.003 0.000 2.498 77 Y HA 0.225 4.775 4.550 -0.000 0.000 0.259 77 Y C 0.658 176.544 175.900 -0.023 0.000 1.086 77 Y CA -0.101 57.989 58.100 -0.017 0.000 1.287 77 Y CB 0.829 39.271 38.460 -0.029 0.000 1.146 77 Y HN -0.296 nan 8.280 nan 0.000 0.523 78 V N 1.981 121.973 119.914 0.130 0.000 2.735 78 V HA 0.356 4.476 4.120 -0.000 0.000 0.310 78 V C -0.476 175.638 176.094 0.033 0.000 1.061 78 V CA -1.151 61.185 62.300 0.061 0.000 0.913 78 V CB 2.520 34.369 31.823 0.043 0.000 1.005 78 V HN -0.134 nan 8.190 nan 0.000 0.428 79 I N 3.437 124.018 120.570 0.017 0.000 2.336 79 I HA 0.706 4.876 4.170 -0.000 0.000 0.292 79 I C 0.931 177.051 176.117 0.005 0.000 0.991 79 I CA 0.513 61.817 61.300 0.007 0.000 1.227 79 I CB 0.411 38.413 38.000 0.002 0.000 1.366 79 I HN 0.970 nan 8.210 nan 0.000 0.466 80 G N 6.013 114.814 108.800 0.001 0.000 2.645 80 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 80 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 80 G C -0.073 174.827 174.900 -0.001 0.000 1.331 80 G CA -0.134 44.965 45.100 -0.001 0.000 0.890 80 G HN 0.655 nan 8.290 nan 0.000 0.572 81 Q N -1.390 118.409 119.800 -0.002 0.000 2.493 81 Q HA -0.161 4.179 4.340 -0.000 0.000 0.278 81 Q C 1.405 177.400 176.000 -0.008 0.000 1.216 81 Q CA 1.671 57.473 55.803 -0.002 0.000 0.875 81 Q CB -1.402 27.338 28.738 0.003 0.000 1.262 81 Q HN 0.807 nan 8.270 nan 0.000 0.468 82 E N 0.369 120.561 120.200 -0.014 0.000 2.085 82 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 82 E C 1.702 178.286 176.600 -0.027 0.000 0.994 82 E CA 0.974 57.359 56.400 -0.024 0.000 0.801 82 E CB 0.195 29.878 29.700 -0.028 0.000 0.743 82 E HN 0.433 nan 8.360 nan 0.000 0.453 83 Q N 0.166 119.954 119.800 -0.020 0.000 2.020 83 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 83 Q C 2.186 178.176 176.000 -0.015 0.000 0.982 83 Q CA 1.521 57.312 55.803 -0.020 0.000 0.838 83 Q CB -0.479 28.249 28.738 -0.016 0.000 0.899 83 Q HN 0.255 nan 8.270 nan 0.000 0.423 84 A N 1.013 123.827 122.820 -0.009 0.000 1.940 84 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 84 A C 2.099 179.682 177.584 -0.002 0.000 1.176 84 A CA 1.928 53.963 52.037 -0.003 0.000 0.631 84 A CB -0.360 18.642 19.000 0.003 0.000 0.814 84 A HN 0.290 nan 8.150 nan 0.000 0.446 85 K N -0.332 120.063 120.400 -0.008 0.000 2.097 85 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 85 K C 2.499 179.089 176.600 -0.016 0.000 1.050 85 K CA 1.663 57.944 56.287 -0.010 0.000 0.938 85 K CB -0.232 32.259 32.500 -0.015 0.000 0.718 85 K HN 0.466 nan 8.250 nan 0.000 0.442 86 K N 0.865 121.248 120.400 -0.028 0.000 2.097 86 K HA -0.080 4.239 4.320 -0.000 0.000 0.206 86 K C 2.084 178.676 176.600 -0.013 0.000 1.049 86 K CA 1.777 58.041 56.287 -0.038 0.000 0.933 86 K CB -1.108 31.362 32.500 -0.050 0.000 0.717 86 K HN 0.006 nan 8.250 nan 0.000 0.442 87 V N 1.318 121.230 119.914 -0.003 0.000 2.270 87 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 87 V C 2.562 178.672 176.094 0.027 0.000 1.043 87 V CA 1.801 64.107 62.300 0.010 0.000 1.014 87 V CB -0.488 31.338 31.823 0.006 0.000 0.645 87 V HN 0.517 nan 8.190 nan 0.000 0.447 88 L N 0.166 121.405 121.223 0.027 0.000 2.013 88 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 88 L C 2.804 179.713 176.870 0.064 0.000 1.073 88 L CA 1.774 56.640 54.840 0.042 0.000 0.753 88 L CB -0.943 41.134 42.059 0.031 0.000 0.890 88 L HN 0.386 nan 8.230 nan 0.000 0.432 89 A N -0.180 122.670 122.820 0.050 0.000 1.873 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 89 A C 2.331 179.985 177.584 0.117 0.000 1.193 89 A CA 2.324 54.404 52.037 0.071 0.000 0.629 89 A CB -1.013 18.001 19.000 0.023 0.000 0.826 89 A HN 0.214 nan 8.150 nan 0.000 0.447 90 V N -0.256 119.708 119.914 0.084 0.000 2.261 90 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 90 V C 3.086 179.280 176.094 0.167 0.000 1.047 90 V CA 2.067 64.435 62.300 0.113 0.000 1.015 90 V CB -1.442 30.419 31.823 0.063 0.000 0.642 90 V HN 0.661 nan 8.190 nan 0.000 0.446 91 A N -0.137 122.754 122.820 0.119 0.000 1.873 91 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 91 A C 2.418 180.099 177.584 0.162 0.000 1.193 91 A CA 2.478 54.584 52.037 0.114 0.000 0.629 91 A CB -0.915 18.126 19.000 0.068 0.000 0.826 91 A HN 0.323 nan 8.150 nan 0.000 0.447 92 V N -1.473 118.549 119.914 0.179 0.000 2.255 92 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 92 V C 2.352 178.657 176.094 0.353 0.000 1.051 92 V CA 2.292 64.748 62.300 0.260 0.000 1.018 92 V CB -1.076 30.889 31.823 0.236 0.000 0.641 92 V HN 0.713 nan 8.190 nan 0.000 0.445 93 Y N 1.834 122.242 120.300 0.180 0.000 2.081 93 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 93 Y C 2.571 178.564 175.900 0.155 0.000 1.163 93 Y CA 2.288 60.483 58.100 0.158 0.000 1.135 93 Y CB -0.381 38.140 38.460 0.102 0.000 0.970 93 Y HN 0.305 nan 8.280 nan 0.000 0.498 94 N N -0.675 118.177 118.700 0.253 0.000 2.166 94 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 94 N C 1.738 177.274 175.510 0.043 0.000 1.019 94 N CA 1.693 54.818 53.050 0.126 0.000 0.856 94 N CB -0.801 37.784 38.487 0.164 0.000 0.993 94 N HN 0.585 nan 8.380 nan 0.000 0.426 95 H N -0.029 119.035 119.070 -0.010 0.000 2.253 95 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 95 H C 1.585 176.810 175.328 -0.172 0.000 1.074 95 H CA 1.913 57.893 56.048 -0.114 0.000 1.263 95 H CB -0.491 29.157 29.762 -0.190 0.000 1.363 95 H HN 0.221 nan 8.280 nan 0.000 0.489 96 Y N 0.003 120.252 120.300 -0.085 0.000 2.352 96 Y HA -0.097 4.452 4.550 -0.000 0.000 0.292 96 Y C 2.778 178.550 175.900 -0.213 0.000 1.136 96 Y CA 1.518 59.521 58.100 -0.162 0.000 1.227 96 Y CB -0.391 38.034 38.460 -0.057 0.000 0.991 96 Y HN 0.410 nan 8.280 nan 0.000 0.545 97 K N 1.003 121.323 120.400 -0.133 0.000 2.211 97 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 97 K C 2.181 178.699 176.600 -0.138 0.000 1.050 97 K CA 1.604 57.767 56.287 -0.207 0.000 0.945 97 K CB -1.436 30.843 32.500 -0.367 0.000 0.732 97 K HN 0.469 nan 8.250 nan 0.000 0.451 98 R N 0.873 121.281 120.500 -0.154 0.000 2.075 98 R HA 0.263 4.603 4.340 -0.000 0.000 0.226 98 R C 2.554 178.764 176.300 -0.150 0.000 1.114 98 R CA 1.297 57.313 56.100 -0.141 0.000 0.972 98 R CB -1.073 29.132 30.300 -0.158 0.000 0.869 98 R HN 0.487 nan 8.270 nan 0.000 0.437 99 L N 0.314 121.409 121.223 -0.212 0.000 2.083 99 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 99 L C 3.423 180.244 176.870 -0.082 0.000 1.083 99 L CA 1.772 56.513 54.840 -0.165 0.000 0.752 99 L CB -0.729 41.208 42.059 -0.204 0.000 0.899 99 L HN 0.581 nan 8.230 nan 0.000 0.433 100 R N 0.505 120.967 120.500 -0.064 0.000 2.115 100 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 100 R C 1.833 178.109 176.300 -0.039 0.000 1.111 100 R CA 1.836 57.913 56.100 -0.039 0.000 0.976 100 R CB -2.204 28.074 30.300 -0.036 0.000 0.870 100 R HN 0.674 nan 8.270 nan 0.000 0.445 101 N N -0.614 118.057 118.700 -0.049 0.000 2.282 101 N HA 0.412 5.152 4.740 -0.000 0.000 0.185 101 N C 1.184 176.672 175.510 -0.036 0.000 1.099 101 N CA 1.017 54.044 53.050 -0.037 0.000 0.878 101 N CB 0.455 38.921 38.487 -0.035 0.000 0.993 101 N HN 1.460 nan 8.380 nan 0.000 0.481 102 G N 0.742 109.513 108.800 -0.047 0.000 2.785 102 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 102 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 102 G C 0.175 175.048 174.900 -0.045 0.000 1.155 102 G CA 0.311 45.385 45.100 -0.043 0.000 0.760 102 G HN 0.553 nan 8.290 nan 0.000 0.624 103 D N -0.105 120.268 120.400 -0.046 0.000 2.221 103 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 103 D C 1.400 177.685 176.300 -0.025 0.000 0.982 103 D CA 1.924 55.901 54.000 -0.039 0.000 0.857 103 D CB -0.298 40.481 40.800 -0.033 0.000 0.934 103 D HN 0.740 nan 8.370 nan 0.000 0.475 104 T N -1.174 113.368 114.554 -0.020 0.000 2.771 104 T HA 0.428 4.777 4.350 -0.000 0.000 0.290 104 T C -0.382 174.310 174.700 -0.013 0.000 1.005 104 T CA 0.451 62.543 62.100 -0.014 0.000 0.944 104 T CB 0.091 68.952 68.868 -0.011 0.000 1.147 104 T HN 0.287 nan 8.240 nan 0.000 0.534 105 S N -0.689 115.005 115.700 -0.009 0.000 3.089 105 S HA -0.064 4.406 4.470 -0.000 0.000 0.857 105 S C -0.305 174.292 174.600 -0.005 0.000 1.012 105 S CA 0.124 58.320 58.200 -0.007 0.000 1.286 105 S CB -1.908 61.287 63.200 -0.009 0.000 0.913 105 S HN 1.287 nan 8.310 nan 0.000 0.247 106 N N 0.396 119.095 118.700 -0.002 0.000 2.609 106 N HA 0.597 5.337 4.740 -0.000 0.000 0.234 106 N C 1.211 176.720 175.510 -0.001 0.000 1.001 106 N CA 0.142 53.191 53.050 -0.002 0.000 0.926 106 N CB 0.880 39.367 38.487 -0.000 0.000 1.130 106 N HN 2.278 nan 8.380 nan 0.000 0.510 107 G N -1.448 107.351 108.800 -0.002 0.000 2.179 107 G HA2 0.188 4.148 3.960 -0.000 0.000 0.260 107 G HA3 0.188 4.148 3.960 -0.000 0.000 0.260 107 G C 0.401 175.300 174.900 -0.001 0.000 0.977 107 G CA 0.622 45.721 45.100 -0.001 0.000 0.641 107 G HN 1.998 nan 8.290 nan 0.000 0.533 108 V N -2.118 117.795 119.914 -0.001 0.000 3.049 108 V HA 1.000 5.120 4.120 -0.000 0.000 0.309 108 V C -0.244 175.848 176.094 -0.003 0.000 1.148 108 V CA 0.196 62.495 62.300 -0.001 0.000 0.990 108 V CB 1.680 33.503 31.823 0.000 0.000 1.039 108 V HN 1.438 nan 8.190 nan 0.000 0.430 109 E N 2.701 122.899 120.200 -0.003 0.000 2.081 109 E HA 0.836 5.186 4.350 -0.000 0.000 0.281 109 E C -0.155 176.443 176.600 -0.005 0.000 0.986 109 E CA 0.010 56.407 56.400 -0.005 0.000 0.796 109 E CB 0.798 30.495 29.700 -0.005 0.000 1.085 109 E HN 2.564 nan 8.360 nan 0.000 0.398 110 L N 1.369 122.587 121.223 -0.007 0.000 2.482 110 L HA 0.756 5.096 4.340 -0.000 0.000 0.273 110 L C 1.035 177.903 176.870 -0.004 0.000 1.228 110 L CA 0.042 54.879 54.840 -0.006 0.000 0.827 110 L CB 0.583 42.635 42.059 -0.012 0.000 1.099 110 L HN 0.968 nan 8.230 nan 0.000 0.494 111 G N 0.775 109.576 108.800 0.003 0.000 2.368 111 G HA2 0.689 4.649 3.960 -0.000 0.000 0.320 111 G HA3 0.689 4.649 3.960 -0.000 0.000 0.320 111 G C 0.209 175.120 174.900 0.019 0.000 1.158 111 G CA 0.215 45.319 45.100 0.007 0.000 0.912 111 G HN 1.442 nan 8.290 nan 0.000 0.456 112 K N 0.617 121.033 120.400 0.028 0.000 2.436 112 K HA 0.495 4.815 4.320 -0.000 0.000 0.275 112 K C 0.748 177.387 176.600 0.066 0.000 0.999 112 K CA 0.179 56.508 56.287 0.071 0.000 0.980 112 K CB 0.389 32.943 32.500 0.089 0.000 0.919 112 K HN 1.437 nan 8.250 nan 0.000 0.484 113 S N 2.076 117.836 115.700 0.100 0.000 2.150 113 S HA 0.243 4.713 4.470 -0.000 0.000 0.171 113 S C -0.474 174.135 174.600 0.016 0.000 1.620 113 S CA -1.054 57.176 58.200 0.050 0.000 1.190 113 S CB -0.405 62.830 63.200 0.058 0.000 1.102 113 S HN 0.622 nan 8.310 nan 0.000 0.464 114 N N 2.190 120.890 118.700 0.001 0.000 2.415 114 N HA 0.372 5.112 4.740 -0.000 0.000 0.248 114 N C -0.084 175.417 175.510 -0.015 0.000 1.271 114 N CA -0.015 53.032 53.050 -0.006 0.000 0.913 114 N CB 0.612 39.112 38.487 0.022 0.000 1.129 114 N HN 0.571 nan 8.380 nan 0.000 0.444 115 I N 0.562 121.138 120.570 0.010 0.000 2.562 115 I HA 0.334 4.503 4.170 -0.000 0.000 0.301 115 I C -0.468 175.669 176.117 0.033 0.000 1.003 115 I CA -1.015 60.297 61.300 0.021 0.000 1.127 115 I CB 1.758 39.786 38.000 0.046 0.000 1.304 115 I HN 0.172 nan 8.210 nan 0.000 0.446 116 L N 6.332 127.565 121.223 0.017 0.000 2.345 116 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 116 L C -1.172 175.722 176.870 0.039 0.000 0.999 116 L CA -0.143 54.715 54.840 0.030 0.000 0.849 116 L CB 1.021 43.064 42.059 -0.028 0.000 1.220 116 L HN 0.466 nan 8.230 nan 0.000 0.422 117 L N 6.311 127.602 121.223 0.113 0.000 2.281 117 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 117 L C -0.469 176.469 176.870 0.113 0.000 1.074 117 L CA -0.067 54.845 54.840 0.120 0.000 0.817 117 L CB 0.932 43.114 42.059 0.204 0.000 1.168 117 L HN 0.577 nan 8.230 nan 0.000 0.434 118 I N 3.469 124.059 120.570 0.034 0.000 2.420 118 I HA 0.608 4.778 4.170 -0.000 0.000 0.282 118 I C 0.229 176.373 176.117 0.045 0.000 1.019 118 I CA -0.260 61.048 61.300 0.014 0.000 1.130 118 I CB 1.711 39.590 38.000 -0.202 0.000 1.262 118 I HN 0.665 nan 8.210 nan 0.000 0.454 119 G N 5.966 114.828 108.800 0.103 0.000 2.632 119 G HA2 0.555 4.514 3.960 -0.000 0.000 0.292 119 G HA3 0.555 4.514 3.960 -0.000 0.000 0.292 119 G C -3.309 171.648 174.900 0.094 0.000 1.465 119 G CA -1.043 44.104 45.100 0.079 0.000 0.824 119 G HN 0.157 nan 8.290 nan 0.000 0.509 120 P HA 0.216 nan 4.420 nan 0.000 0.271 120 P C 0.370 177.712 177.300 0.069 0.000 1.238 120 P CA 0.068 63.209 63.100 0.068 0.000 0.794 120 P CB 0.290 32.021 31.700 0.051 0.000 0.959 121 T N 0.278 114.870 114.554 0.063 0.000 2.870 121 T HA 0.403 4.753 4.350 -0.000 0.000 0.300 121 T C 1.066 175.797 174.700 0.051 0.000 0.989 121 T CA 0.680 62.816 62.100 0.061 0.000 1.139 121 T CB -0.188 68.712 68.868 0.054 0.000 0.920 121 T HN 0.832 nan 8.240 nan 0.000 0.537 122 G N 2.094 110.925 108.800 0.052 0.000 2.182 122 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 122 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 122 G C 0.747 175.667 174.900 0.035 0.000 1.042 122 G CA 0.302 45.426 45.100 0.040 0.000 0.775 122 G HN 1.011 nan 8.290 nan 0.000 0.501 123 S N -1.880 113.843 115.700 0.038 0.000 2.502 123 S HA 0.497 4.967 4.470 -0.000 0.000 0.215 123 S C 1.878 176.491 174.600 0.023 0.000 1.009 123 S CA 1.164 59.383 58.200 0.031 0.000 0.908 123 S CB 0.876 64.099 63.200 0.038 0.000 0.801 123 S HN 2.247 nan 8.310 nan 0.000 0.505 124 G N 1.431 110.242 108.800 0.018 0.000 2.227 124 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.168 124 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.168 124 G C 0.727 175.612 174.900 -0.026 0.000 1.006 124 G CA 0.112 45.210 45.100 -0.002 0.000 0.684 124 G HN 0.374 nan 8.290 nan 0.000 0.489 125 K N 0.102 120.501 120.400 -0.001 0.000 2.015 125 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 125 K C 2.509 178.986 176.600 -0.206 0.000 1.052 125 K CA 2.166 58.447 56.287 -0.010 0.000 0.937 125 K CB -0.445 32.129 32.500 0.123 0.000 0.719 125 K HN 0.341 nan 8.250 nan 0.000 0.446 126 T N 1.969 116.377 114.554 -0.244 0.000 2.708 126 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 126 T C 1.792 176.308 174.700 -0.307 0.000 1.037 126 T CA 1.083 62.923 62.100 -0.433 0.000 1.146 126 T CB -0.266 68.502 68.868 -0.166 0.000 0.865 126 T HN 0.086 nan 8.240 nan 0.000 0.435 127 L N 1.157 122.277 121.223 -0.170 0.000 1.989 127 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 127 L C 2.218 178.981 176.870 -0.178 0.000 1.071 127 L CA 1.586 56.343 54.840 -0.139 0.000 0.749 127 L CB -0.917 41.110 42.059 -0.054 0.000 0.890 127 L HN 0.246 nan 8.230 nan 0.000 0.431 128 L N -0.662 120.475 121.223 -0.143 0.000 2.021 128 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 128 L C 2.658 179.418 176.870 -0.184 0.000 1.074 128 L CA 1.569 56.333 54.840 -0.126 0.000 0.760 128 L CB -1.008 41.009 42.059 -0.071 0.000 0.889 128 L HN 0.448 nan 8.230 nan 0.000 0.433 129 A N -0.124 122.552 122.820 -0.241 0.000 1.845 129 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 129 A C 2.132 179.390 177.584 -0.543 0.000 1.195 129 A CA 1.873 53.765 52.037 -0.242 0.000 0.616 129 A CB -0.620 18.265 19.000 -0.192 0.000 0.832 129 A HN 0.479 nan 8.150 nan 0.000 0.443 130 E N -0.843 118.881 120.200 -0.792 0.000 2.070 130 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 130 E C 2.129 178.361 176.600 -0.614 0.000 1.004 130 E CA 1.787 57.557 56.400 -1.051 0.000 0.805 130 E CB -0.454 28.879 29.700 -0.613 0.000 0.744 130 E HN 0.631 nan 8.360 nan 0.000 0.451 131 T N 1.998 116.299 114.554 -0.421 0.000 2.674 131 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 131 T C 1.925 176.408 174.700 -0.361 0.000 1.039 131 T CA 1.566 63.419 62.100 -0.413 0.000 1.150 131 T CB -0.311 68.328 68.868 -0.382 0.000 0.864 131 T HN 0.147 nan 8.240 nan 0.000 0.427 132 L N 1.061 122.130 121.223 -0.257 0.000 2.353 132 L HA 0.274 4.614 4.340 -0.000 0.000 0.220 132 L C 2.430 179.215 176.870 -0.142 0.000 1.133 132 L CA 1.200 55.944 54.840 -0.160 0.000 0.798 132 L CB -1.384 40.633 42.059 -0.070 0.000 0.922 132 L HN 0.127 nan 8.230 nan 0.000 0.445 133 A N 0.371 123.076 122.820 -0.192 0.000 1.930 133 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 133 A C 2.744 180.244 177.584 -0.141 0.000 1.176 133 A CA 1.917 53.883 52.037 -0.118 0.000 0.632 133 A CB -0.689 18.232 19.000 -0.133 0.000 0.819 133 A HN 0.445 nan 8.150 nan 0.000 0.445 134 R N 0.324 120.695 120.500 -0.215 0.000 2.066 134 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 134 R C 1.964 178.149 176.300 -0.192 0.000 1.131 134 R CA 1.768 57.752 56.100 -0.193 0.000 0.955 134 R CB -1.894 28.261 30.300 -0.242 0.000 0.851 134 R HN 0.952 nan 8.270 nan 0.000 0.432 135 L N -1.133 119.946 121.223 -0.240 0.000 2.622 135 L HA 0.318 4.658 4.340 -0.000 0.000 0.233 135 L C 1.335 178.101 176.870 -0.173 0.000 1.156 135 L CA 1.000 55.704 54.840 -0.226 0.000 0.866 135 L CB -0.006 41.902 42.059 -0.252 0.000 0.980 135 L HN 0.223 nan 8.230 nan 0.000 0.448 136 L N 0.696 121.818 121.223 -0.167 0.000 3.069 136 L HA 0.170 4.510 4.340 -0.000 0.000 0.271 136 L C 0.091 176.861 176.870 -0.167 0.000 1.201 136 L CA -0.083 54.640 54.840 -0.196 0.000 1.015 136 L CB -0.146 41.744 42.059 -0.282 0.000 1.371 136 L HN 0.477 nan 8.230 nan 0.000 0.574 137 D N 0.218 120.546 120.400 -0.120 0.000 2.713 137 D HA -0.198 4.442 4.640 -0.000 0.000 0.231 137 D C -0.407 175.860 176.300 -0.056 0.000 1.173 137 D CA 0.194 54.147 54.000 -0.079 0.000 0.628 137 D CB -1.607 39.151 40.800 -0.070 0.000 1.033 137 D HN 0.088 nan 8.370 nan 0.000 0.419 138 V N 0.969 120.858 119.914 -0.042 0.000 2.495 138 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 138 V C -1.749 174.389 176.094 0.073 0.000 1.031 138 V CA -1.576 60.734 62.300 0.017 0.000 0.871 138 V CB 1.958 33.803 31.823 0.036 0.000 0.988 138 V HN 0.093 nan 8.190 nan 0.000 0.432 139 P HA 0.032 nan 4.420 nan 0.000 0.262 139 P C -1.071 176.321 177.300 0.154 0.000 1.182 139 P CA 0.374 63.529 63.100 0.092 0.000 0.761 139 P CB 0.289 32.020 31.700 0.052 0.000 0.795 140 F N 2.280 122.229 119.950 -0.001 0.000 2.563 140 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 140 F C -0.697 175.111 175.800 0.012 0.000 1.076 140 F CA -0.321 57.681 58.000 0.002 0.000 0.921 140 F CB 2.487 41.484 39.000 -0.004 0.000 1.209 140 F HN 0.295 nan 8.300 nan 0.000 0.462 141 T N 6.436 120.391 114.554 -0.997 0.000 2.956 141 T HA 0.549 4.899 4.350 -0.000 0.000 0.312 141 T C -1.097 173.111 174.700 -0.820 0.000 1.151 141 T CA -0.639 61.053 62.100 -0.680 0.000 1.024 141 T CB 1.016 69.708 68.868 -0.293 0.000 1.140 141 T HN 0.692 nan 8.240 nan 0.000 0.473 142 M N 2.847 122.210 119.600 -0.394 0.000 2.537 142 M HA 0.819 5.299 4.480 -0.000 0.000 0.324 142 M C -0.369 175.907 176.300 -0.041 0.000 1.187 142 M CA -0.824 54.403 55.300 -0.122 0.000 0.993 142 M CB 2.011 34.666 32.600 0.092 0.000 1.666 142 M HN 0.806 nan 8.290 nan 0.000 0.461 143 A N 1.160 123.983 122.820 0.004 0.000 2.594 143 A HA 0.600 4.919 4.320 -0.000 0.000 0.295 143 A C -2.007 175.571 177.584 -0.010 0.000 1.071 143 A CA -0.694 51.340 52.037 -0.005 0.000 0.685 143 A CB 1.681 20.673 19.000 -0.014 0.000 1.285 143 A HN 0.692 nan 8.150 nan 0.000 0.405 144 D N 1.291 121.686 120.400 -0.007 0.000 2.344 144 D HA 0.567 5.207 4.640 -0.000 0.000 0.239 144 D C 1.100 177.381 176.300 -0.032 0.000 1.064 144 D CA 0.323 54.313 54.000 -0.016 0.000 0.829 144 D CB 1.923 42.726 40.800 0.005 0.000 1.129 144 D HN 0.608 nan 8.370 nan 0.000 0.506 145 A N 3.006 125.795 122.820 -0.052 0.000 2.032 145 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 145 A C 1.950 179.501 177.584 -0.055 0.000 1.165 145 A CA 1.823 53.824 52.037 -0.061 0.000 0.645 145 A CB -0.417 18.534 19.000 -0.082 0.000 0.807 145 A HN 0.647 nan 8.150 nan 0.000 0.453 146 T N 0.116 114.644 114.554 -0.044 0.000 2.746 146 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 146 T C 2.188 176.870 174.700 -0.030 0.000 1.039 146 T CA 2.179 64.257 62.100 -0.037 0.000 1.142 146 T CB -0.735 68.118 68.868 -0.026 0.000 0.866 146 T HN 0.859 nan 8.240 nan 0.000 0.444 147 T N 0.705 115.246 114.554 -0.022 0.000 2.929 147 T HA -0.005 4.345 4.350 -0.000 0.000 0.271 147 T C 1.781 176.468 174.700 -0.021 0.000 1.085 147 T CA 0.675 62.765 62.100 -0.017 0.000 1.125 147 T CB -0.493 68.370 68.868 -0.009 0.000 0.874 147 T HN 0.137 nan 8.240 nan 0.000 0.494 148 L N 1.273 122.479 121.223 -0.029 0.000 2.313 148 L HA 0.142 4.482 4.340 -0.000 0.000 0.214 148 L C 2.895 179.742 176.870 -0.037 0.000 1.119 148 L CA 1.252 56.073 54.840 -0.032 0.000 0.809 148 L CB -0.872 41.163 42.059 -0.039 0.000 0.933 148 L HN 0.300 nan 8.230 nan 0.000 0.449 149 T N -0.919 113.610 114.554 -0.041 0.000 2.896 149 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 149 T C 1.114 175.795 174.700 -0.033 0.000 1.050 149 T CA 1.101 63.175 62.100 -0.042 0.000 1.140 149 T CB -0.356 68.484 68.868 -0.048 0.000 0.877 149 T HN 0.514 nan 8.240 nan 0.000 0.457 153 Y N 0.264 120.552 120.300 -0.020 0.000 2.224 153 Y HA 0.312 4.862 4.550 -0.000 0.000 0.289 153 Y C 2.917 178.805 175.900 -0.020 0.000 1.146 153 Y CA 3.150 61.237 58.100 -0.021 0.000 1.182 153 Y CB -1.031 37.419 38.460 -0.017 0.000 0.983 153 Y HN 2.186 nan 8.280 nan 0.000 0.524 154 V N -2.402 117.502 119.914 -0.016 0.000 4.935 154 V HA -0.321 3.799 4.120 -0.000 0.000 0.273 154 V C 1.106 177.194 176.094 -0.011 0.000 0.517 154 V CA 0.581 62.873 62.300 -0.014 0.000 0.745 154 V CB -2.705 29.108 31.823 -0.017 0.000 0.647 154 V HN 1.675 nan 8.190 nan 0.000 1.220 155 G N -0.758 108.037 108.800 -0.009 0.000 2.450 155 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 155 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 155 G C 1.259 176.158 174.900 -0.001 0.000 1.130 155 G CA 1.745 46.842 45.100 -0.005 0.000 0.760 155 G HN 1.568 nan 8.290 nan 0.000 0.557 156 E N 0.739 120.938 120.200 -0.001 0.000 2.112 156 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 156 E C 2.050 178.652 176.600 0.002 0.000 0.979 156 E CA 1.342 57.743 56.400 0.001 0.000 0.814 156 E CB -0.587 29.113 29.700 -0.000 0.000 0.762 156 E HN 0.430 nan 8.360 nan 0.000 0.460 157 D N 0.346 120.746 120.400 -0.001 0.000 2.097 157 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 157 D C 2.051 178.353 176.300 0.004 0.000 0.989 157 D CA 1.604 55.604 54.000 -0.001 0.000 0.827 157 D CB -0.271 40.526 40.800 -0.006 0.000 0.966 157 D HN 0.253 nan 8.370 nan 0.000 0.456 158 V N 1.593 121.509 119.914 0.003 0.000 2.324 158 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 158 V C 2.421 178.530 176.094 0.025 0.000 1.060 158 V CA 2.462 64.769 62.300 0.011 0.000 1.042 158 V CB -0.703 31.122 31.823 0.003 0.000 0.650 158 V HN 0.487 nan 8.190 nan 0.000 0.450 159 E N 0.006 120.218 120.200 0.019 0.000 2.371 159 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 159 E C 1.934 178.546 176.600 0.021 0.000 1.012 159 E CA 0.933 57.348 56.400 0.025 0.000 0.860 159 E CB -0.473 29.238 29.700 0.018 0.000 0.811 159 E HN 0.565 nan 8.360 nan 0.000 0.502 160 N N 2.154 120.862 118.700 0.014 0.000 2.149 160 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 160 N C 1.749 177.264 175.510 0.008 0.000 1.019 160 N CA 1.307 54.363 53.050 0.009 0.000 0.857 160 N CB -0.245 38.245 38.487 0.005 0.000 0.997 160 N HN 0.326 nan 8.380 nan 0.000 0.426 161 I N 0.282 120.861 120.570 0.015 0.000 2.315 161 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 161 I C 1.608 177.728 176.117 0.005 0.000 1.125 161 I CA 0.634 61.941 61.300 0.011 0.000 1.392 161 I CB -0.255 37.769 38.000 0.040 0.000 1.065 161 I HN 0.145 nan 8.210 nan 0.000 0.424 162 I N 0.921 121.503 120.570 0.020 0.000 2.406 162 I HA -0.226 3.944 4.170 -0.000 0.000 0.249 162 I C 2.716 178.835 176.117 0.004 0.000 1.122 162 I CA 1.454 62.763 61.300 0.016 0.000 1.431 162 I CB -1.338 36.682 38.000 0.032 0.000 1.087 162 I HN 0.469 nan 8.210 nan 0.000 0.424 163 Q N 1.487 121.290 119.800 0.005 0.000 2.172 163 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 163 Q C 2.165 178.164 176.000 -0.002 0.000 0.964 163 Q CA 1.853 57.658 55.803 0.003 0.000 0.855 163 Q CB -0.508 28.233 28.738 0.005 0.000 0.918 163 Q HN 0.418 nan 8.270 nan 0.000 0.444 164 K N 0.961 121.357 120.400 -0.008 0.000 2.211 164 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 164 K C 2.265 178.851 176.600 -0.023 0.000 1.050 164 K CA 1.402 57.681 56.287 -0.014 0.000 0.945 164 K CB -1.498 30.990 32.500 -0.020 0.000 0.732 164 K HN 0.409 nan 8.250 nan 0.000 0.451 165 L N 0.091 121.296 121.223 -0.030 0.000 2.072 165 L HA 0.308 4.648 4.340 -0.000 0.000 0.205 165 L C 2.816 179.677 176.870 -0.015 0.000 1.079 165 L CA 1.733 56.550 54.840 -0.038 0.000 0.752 165 L CB -1.197 40.831 42.059 -0.052 0.000 0.906 165 L HN 0.443 nan 8.230 nan 0.000 0.436 166 L N -0.161 121.057 121.223 -0.007 0.000 2.083 166 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 166 L C 3.475 180.347 176.870 0.003 0.000 1.083 166 L CA 1.668 56.509 54.840 0.001 0.000 0.752 166 L CB -0.939 41.122 42.059 0.003 0.000 0.899 166 L HN 0.687 nan 8.230 nan 0.000 0.433 167 Q N 0.867 120.668 119.800 0.002 0.000 2.002 167 Q HA -0.270 4.069 4.340 -0.000 0.000 0.204 167 Q C 2.164 178.169 176.000 0.008 0.000 0.988 167 Q CA 2.063 57.869 55.803 0.005 0.000 0.843 167 Q CB -0.823 27.917 28.738 0.004 0.000 0.908 167 Q HN 0.509 nan 8.270 nan 0.000 0.420 168 K N -0.505 119.901 120.400 0.009 0.000 2.515 168 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 168 K C 1.962 178.573 176.600 0.019 0.000 1.038 168 K CA 0.771 57.069 56.287 0.018 0.000 0.967 168 K CB -0.420 32.095 32.500 0.025 0.000 0.780 168 K HN 0.608 nan 8.250 nan 0.000 0.483 169 C N 1.076 120.384 119.300 0.013 0.000 2.799 169 C HA 0.054 4.514 4.460 -0.000 0.000 0.267 169 C C -0.355 174.643 174.990 0.012 0.000 1.257 169 C CA -0.108 58.919 59.018 0.015 0.000 1.702 169 C CB -0.733 27.014 27.740 0.012 0.000 1.934 169 C HN 0.561 nan 8.230 nan 0.000 0.594 170 D N -2.240 118.166 120.400 0.011 0.000 3.068 170 D HA -0.276 4.364 4.640 -0.000 0.000 0.218 170 D C 0.732 177.037 176.300 0.008 0.000 1.145 170 D CA 1.733 55.738 54.000 0.009 0.000 0.896 170 D CB -2.189 38.616 40.800 0.009 0.000 1.105 170 D HN 1.278 nan 8.370 nan 0.000 0.423 171 Y N -2.274 118.031 120.300 0.008 0.000 4.798 171 Y HA -0.319 4.231 4.550 -0.000 0.000 0.237 171 Y C 0.478 176.383 175.900 0.008 0.000 1.017 171 Y CA 1.068 59.172 58.100 0.007 0.000 2.010 171 Y CB -2.511 35.953 38.460 0.006 0.000 1.582 171 Y HN 0.344 nan 8.280 nan 0.000 0.621 172 D N 0.905 121.311 120.400 0.009 0.000 2.339 172 D HA 0.469 5.108 4.640 -0.000 0.000 0.241 172 D C 1.279 177.586 176.300 0.011 0.000 1.183 172 D CA 0.558 54.563 54.000 0.009 0.000 0.859 172 D CB 1.479 42.285 40.800 0.010 0.000 1.067 172 D HN 0.340 nan 8.370 nan 0.000 0.484 173 V N 4.311 124.231 119.914 0.010 0.000 2.332 173 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 173 V C 2.390 178.492 176.094 0.013 0.000 1.055 173 V CA 1.450 63.756 62.300 0.011 0.000 1.038 173 V CB -0.379 31.450 31.823 0.010 0.000 0.651 173 V HN 0.590 nan 8.190 nan 0.000 0.450 174 Q N 0.534 120.342 119.800 0.013 0.000 2.020 174 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 174 Q C 2.606 178.622 176.000 0.025 0.000 0.982 174 Q CA 2.615 58.428 55.803 0.016 0.000 0.838 174 Q CB -0.726 28.020 28.738 0.013 0.000 0.899 174 Q HN 0.752 nan 8.270 nan 0.000 0.423 175 K N 0.916 121.331 120.400 0.024 0.000 2.147 175 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 175 K C 2.122 178.744 176.600 0.038 0.000 1.049 175 K CA 1.553 57.860 56.287 0.033 0.000 0.936 175 K CB -0.960 31.554 32.500 0.024 0.000 0.722 175 K HN 0.346 nan 8.250 nan 0.000 0.446 176 A N 1.016 123.851 122.820 0.024 0.000 1.930 176 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 176 A C 2.360 179.952 177.584 0.014 0.000 1.175 176 A CA 1.672 53.718 52.037 0.015 0.000 0.627 176 A CB -0.292 18.713 19.000 0.009 0.000 0.815 176 A HN 0.703 nan 8.150 nan 0.000 0.443 177 Q N -1.130 118.682 119.800 0.021 0.000 2.224 177 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 177 Q C 2.429 178.450 176.000 0.036 0.000 0.970 177 Q CA 1.596 57.409 55.803 0.018 0.000 0.865 177 Q CB -0.313 28.433 28.738 0.014 0.000 0.922 177 Q HN 0.717 nan 8.270 nan 0.000 0.445 178 R N 1.160 121.711 120.500 0.085 0.000 2.236 178 R HA 0.113 4.453 4.340 -0.000 0.000 0.208 178 R C 1.137 177.578 176.300 0.236 0.000 1.036 178 R CA 0.899 57.127 56.100 0.212 0.000 1.001 178 R CB -1.195 29.248 30.300 0.238 0.000 0.896 178 R HN 0.317 nan 8.270 nan 0.000 0.464 179 G N 0.011 108.871 108.800 0.100 0.000 2.690 179 G HA2 0.416 4.376 3.960 -0.000 0.000 0.239 179 G HA3 0.416 4.376 3.960 -0.000 0.000 0.239 179 G C -0.095 174.814 174.900 0.015 0.000 1.233 179 G CA -0.196 44.943 45.100 0.065 0.000 0.847 179 G HN 0.459 nan 8.290 nan 0.000 0.588 180 I N -0.163 120.434 120.570 0.046 0.000 2.474 180 I HA 0.357 4.526 4.170 -0.000 0.000 0.294 180 I C -0.548 175.506 176.117 -0.106 0.000 1.005 180 I CA -0.874 60.433 61.300 0.011 0.000 1.113 180 I CB 2.368 40.506 38.000 0.230 0.000 1.289 180 I HN 0.063 nan 8.210 nan 0.000 0.436 181 V N 5.917 125.701 119.914 -0.216 0.000 2.443 181 V HA 0.256 4.376 4.120 -0.000 0.000 0.293 181 V C -1.151 174.954 176.094 0.018 0.000 1.021 181 V CA -0.722 61.446 62.300 -0.219 0.000 0.848 181 V CB 1.637 33.266 31.823 -0.323 0.000 0.998 181 V HN 0.511 nan 8.190 nan 0.000 0.424 182 Y N 6.284 126.523 120.300 -0.102 0.000 2.342 182 Y HA 0.618 5.168 4.550 -0.000 0.000 0.338 182 Y C -0.370 175.569 175.900 0.065 0.000 0.965 182 Y CA -1.043 57.100 58.100 0.071 0.000 1.159 182 Y CB 0.993 39.586 38.460 0.222 0.000 1.157 182 Y HN 0.455 nan 8.280 nan 0.000 0.486 183 I N 6.270 126.580 120.570 -0.434 0.000 2.312 183 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 183 I C -0.183 175.550 176.117 -0.640 0.000 1.008 183 I CA -0.460 60.624 61.300 -0.360 0.000 1.226 183 I CB 0.863 38.805 38.000 -0.096 0.000 1.371 183 I HN 0.640 nan 8.210 nan 0.000 0.468 184 D N 5.111 125.247 120.400 -0.441 0.000 2.253 184 D HA 0.249 4.889 4.640 -0.000 0.000 0.249 184 D C 0.089 176.329 176.300 -0.101 0.000 1.049 184 D CA 0.159 54.006 54.000 -0.255 0.000 0.929 184 D CB 1.103 41.938 40.800 0.060 0.000 1.176 184 D HN 0.451 nan 8.370 nan 0.000 0.437 185 Q N 1.257 121.029 119.800 -0.047 0.000 2.478 185 Q HA -0.192 4.148 4.340 -0.000 0.000 0.286 185 Q C 0.990 176.931 176.000 -0.100 0.000 1.299 185 Q CA 0.073 55.839 55.803 -0.061 0.000 0.826 185 Q CB -1.123 27.593 28.738 -0.038 0.000 1.199 185 Q HN 0.629 nan 8.270 nan 0.000 0.451 186 I N 0.614 121.129 120.570 -0.092 0.000 2.439 186 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 186 I C 2.150 178.167 176.117 -0.167 0.000 1.139 186 I CA 1.615 62.869 61.300 -0.077 0.000 1.438 186 I CB -0.302 37.740 38.000 0.070 0.000 1.085 186 I HN 0.466 nan 8.210 nan 0.000 0.427 187 D N 1.812 121.952 120.400 -0.433 0.000 2.263 187 D HA -0.210 4.430 4.640 -0.000 0.000 0.208 187 D C 1.942 178.128 176.300 -0.191 0.000 0.971 187 D CA 1.612 55.191 54.000 -0.702 0.000 0.867 187 D CB -0.349 39.471 40.800 -1.632 0.000 0.929 187 D HN 0.265 nan 8.370 nan 0.000 0.492 188 K N 1.582 121.884 120.400 -0.163 0.000 2.217 188 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 188 K C 2.333 178.880 176.600 -0.090 0.000 1.051 188 K CA 1.152 57.381 56.287 -0.097 0.000 0.952 188 K CB -1.126 31.326 32.500 -0.080 0.000 0.736 188 K HN 0.631 nan 8.250 nan 0.000 0.453 189 I N -0.417 120.092 120.570 -0.102 0.000 3.684 189 I HA 0.107 4.277 4.170 -0.000 0.000 0.304 189 I C 0.845 176.901 176.117 -0.102 0.000 1.278 189 I CA -0.090 61.146 61.300 -0.107 0.000 1.272 189 I CB -0.357 37.562 38.000 -0.136 0.000 1.029 189 I HN 0.162 nan 8.210 nan 0.000 0.458 190 S N 1.640 117.300 115.700 -0.067 0.000 2.559 190 S HA 0.321 4.791 4.470 -0.000 0.000 0.282 190 S C 0.974 175.519 174.600 -0.092 0.000 1.336 190 S CA -0.024 58.153 58.200 -0.038 0.000 1.037 190 S CB 0.345 63.566 63.200 0.036 0.000 0.853 190 S HN 0.733 nan 8.310 nan 0.000 0.523 204 G N 1.718 110.480 108.800 -0.063 0.000 2.403 204 G HA2 0.151 4.111 3.960 -0.000 0.000 0.216 204 G HA3 0.151 4.111 3.960 -0.000 0.000 0.216 204 G C 1.440 176.282 174.900 -0.096 0.000 1.154 204 G CA 1.590 46.642 45.100 -0.079 0.000 0.784 204 G HN 0.885 nan 8.290 nan 0.000 0.538 205 E N 0.810 120.959 120.200 -0.085 0.000 2.077 205 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 205 E C 2.703 179.250 176.600 -0.088 0.000 0.989 205 E CA 1.505 57.851 56.400 -0.090 0.000 0.800 205 E CB -1.422 28.239 29.700 -0.064 0.000 0.746 205 E HN 0.422 nan 8.360 nan 0.000 0.452 206 G N 0.351 109.111 108.800 -0.068 0.000 2.475 206 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 206 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 206 G C 1.911 176.770 174.900 -0.068 0.000 1.125 206 G CA 1.367 46.433 45.100 -0.057 0.000 0.755 206 G HN 0.470 nan 8.290 nan 0.000 0.565 207 V N 0.457 120.319 119.914 -0.086 0.000 2.358 207 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 207 V C 2.885 178.895 176.094 -0.140 0.000 1.047 207 V CA 2.140 64.381 62.300 -0.098 0.000 1.035 207 V CB -0.619 31.143 31.823 -0.102 0.000 0.658 207 V HN 0.464 nan 8.190 nan 0.000 0.452 208 Q N 0.043 119.719 119.800 -0.206 0.000 2.112 208 Q HA -0.309 4.031 4.340 -0.000 0.000 0.206 208 Q C 2.520 178.424 176.000 -0.160 0.000 0.987 208 Q CA 2.491 58.089 55.803 -0.341 0.000 0.858 208 Q CB -0.472 28.031 28.738 -0.393 0.000 0.905 208 Q HN 0.825 nan 8.270 nan 0.000 0.420 209 Q N 0.641 120.390 119.800 -0.085 0.000 2.083 209 Q HA 0.027 4.367 4.340 -0.000 0.000 0.198 209 Q C 2.160 178.148 176.000 -0.021 0.000 0.969 209 Q CA 1.486 57.273 55.803 -0.025 0.000 0.838 209 Q CB -0.818 27.906 28.738 -0.023 0.000 0.900 209 Q HN 0.530 nan 8.270 nan 0.000 0.436 210 A N 0.166 122.963 122.820 -0.037 0.000 1.898 210 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 210 A C 2.295 179.861 177.584 -0.030 0.000 1.181 210 A CA 1.662 53.681 52.037 -0.030 0.000 0.620 210 A CB -0.378 18.602 19.000 -0.033 0.000 0.819 210 A HN 0.681 nan 8.150 nan 0.000 0.442 211 L N -1.006 120.193 121.223 -0.040 0.000 2.291 211 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 211 L C 2.008 178.870 176.870 -0.014 0.000 1.120 211 L CA 1.198 56.019 54.840 -0.033 0.000 0.799 211 L CB -0.460 41.576 42.059 -0.039 0.000 0.925 211 L HN 0.324 nan 8.230 nan 0.000 0.446 212 L N 0.210 121.455 121.223 0.037 0.000 2.109 212 L HA -0.079 4.260 4.340 -0.000 0.000 0.207 212 L C 2.736 179.588 176.870 -0.030 0.000 1.086 212 L CA 2.334 57.215 54.840 0.069 0.000 0.760 212 L CB -1.130 41.002 42.059 0.122 0.000 0.910 212 L HN 0.285 nan 8.230 nan 0.000 0.437 213 K N -0.349 120.035 120.400 -0.027 0.000 2.103 213 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 213 K C 2.040 178.607 176.600 -0.055 0.000 1.048 213 K CA 1.942 58.210 56.287 -0.031 0.000 0.930 213 K CB -1.284 31.206 32.500 -0.016 0.000 0.716 213 K HN 0.495 nan 8.250 nan 0.000 0.444 214 L N -0.128 121.042 121.223 -0.088 0.000 1.955 214 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 214 L C 2.728 179.434 176.870 -0.274 0.000 1.072 214 L CA 1.840 56.607 54.840 -0.121 0.000 0.755 214 L CB -0.503 41.471 42.059 -0.143 0.000 0.888 214 L HN 0.368 nan 8.230 nan 0.000 0.432 215 I N -0.007 120.229 120.570 -0.556 0.000 2.147 215 I HA -0.402 3.768 4.170 -0.000 0.000 0.245 215 I C 2.981 178.975 176.117 -0.205 0.000 1.059 215 I CA 2.072 62.968 61.300 -0.674 0.000 1.320 215 I CB -0.894 36.819 38.000 -0.478 0.000 1.021 215 I HN 0.449 nan 8.210 nan 0.000 0.415 216 E N 0.729 120.860 120.200 -0.115 0.000 1.999 216 E HA 0.271 4.621 4.350 -0.000 0.000 0.194 216 E C 1.244 177.855 176.600 0.018 0.000 0.995 216 E CA 1.290 57.671 56.400 -0.031 0.000 0.825 216 E CB -0.860 28.824 29.700 -0.028 0.000 0.777 216 E HN 0.668 nan 8.360 nan 0.000 0.459 217 G N -1.995 106.815 108.800 0.017 0.000 2.312 217 G HA2 0.508 4.468 3.960 -0.000 0.000 0.347 217 G HA3 0.508 4.468 3.960 -0.000 0.000 0.347 217 G C -0.117 174.801 174.900 0.029 0.000 1.564 217 G CA 0.208 45.335 45.100 0.045 0.000 0.981 217 G HN 1.146 nan 8.290 nan 0.000 0.678 237 Q N -0.209 119.599 119.800 0.013 0.000 2.362 237 Q HA -0.141 4.199 4.340 -0.000 0.000 0.220 237 Q C -0.301 175.709 176.000 0.016 0.000 0.713 237 Q CA 1.012 56.823 55.803 0.013 0.000 1.345 237 Q CB -2.781 25.963 28.738 0.010 0.000 1.570 237 Q HN 1.470 nan 8.270 nan 0.000 0.701 238 V N 3.080 123.005 119.914 0.019 0.000 2.715 238 V HA 0.190 4.310 4.120 -0.000 0.000 0.299 238 V C 0.494 176.606 176.094 0.030 0.000 1.054 238 V CA 0.450 62.763 62.300 0.022 0.000 1.077 238 V CB 1.122 32.958 31.823 0.022 0.000 0.972 238 V HN 0.422 nan 8.190 nan 0.000 0.484 239 D N 1.913 122.331 120.400 0.031 0.000 2.280 239 D HA 0.129 4.769 4.640 -0.000 0.000 0.243 239 D C 1.018 177.356 176.300 0.065 0.000 1.129 239 D CA -0.334 53.691 54.000 0.042 0.000 0.848 239 D CB 1.488 42.307 40.800 0.032 0.000 1.107 239 D HN 0.638 nan 8.370 nan 0.000 0.471 240 T N -0.431 114.183 114.554 0.100 0.000 3.160 240 T HA -0.066 4.283 4.350 -0.000 0.000 0.257 240 T C 1.387 176.227 174.700 0.234 0.000 1.147 240 T CA 0.323 62.533 62.100 0.182 0.000 1.064 240 T CB -0.249 68.777 68.868 0.263 0.000 0.949 240 T HN 0.244 nan 8.240 nan 0.000 0.526 241 S N 2.304 118.089 115.700 0.142 0.000 2.343 241 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 241 S C 2.075 176.751 174.600 0.127 0.000 1.033 241 S CA 0.782 59.060 58.200 0.130 0.000 1.014 241 S CB -0.200 63.039 63.200 0.065 0.000 0.915 241 S HN 0.433 nan 8.310 nan 0.000 0.435 242 K N 1.734 122.171 120.400 0.062 0.000 2.152 242 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 242 K C 1.245 177.879 176.600 0.055 0.000 1.048 242 K CA 0.470 56.764 56.287 0.011 0.000 0.933 242 K CB -1.080 31.410 32.500 -0.016 0.000 0.721 242 K HN 0.652 nan 8.250 nan 0.000 0.447 243 I N -0.088 120.503 120.570 0.034 0.000 2.575 243 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 243 I C 0.026 176.000 176.117 -0.237 0.000 1.085 243 I CA -0.866 60.373 61.300 -0.101 0.000 1.403 243 I CB 0.515 38.366 38.000 -0.248 0.000 1.409 243 I HN -0.238 nan 8.210 nan 0.000 0.557 244 L N 7.032 128.027 121.223 -0.380 0.000 2.349 244 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 244 L C -1.221 175.354 176.870 -0.492 0.000 1.115 244 L CA 0.456 54.945 54.840 -0.585 0.000 0.820 244 L CB 0.474 42.037 42.059 -0.827 0.000 1.135 244 L HN 0.508 nan 8.230 nan 0.000 0.445 245 F N 5.800 125.668 119.950 -0.137 0.000 2.444 245 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 245 F C -0.067 175.722 175.800 -0.019 0.000 1.121 245 F CA -0.424 57.546 58.000 -0.050 0.000 0.997 245 F CB 1.228 40.201 39.000 -0.044 0.000 1.130 245 F HN 0.239 nan 8.300 nan 0.000 0.454 246 I N 3.383 124.078 120.570 0.209 0.000 2.389 246 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 246 I C -1.095 175.132 176.117 0.183 0.000 0.999 246 I CA -0.491 60.945 61.300 0.227 0.000 1.129 246 I CB 1.480 39.676 38.000 0.327 0.000 1.288 246 I HN 0.485 nan 8.210 nan 0.000 0.444 247 C N 5.166 124.542 119.300 0.127 0.000 2.293 247 C HA 0.675 5.135 4.460 -0.000 0.000 0.323 247 C C 0.899 175.947 174.990 0.096 0.000 1.240 247 C CA -0.661 58.379 59.018 0.036 0.000 1.497 247 C CB 0.176 28.004 27.740 0.147 0.000 2.171 247 C HN 0.937 nan 8.230 nan 0.000 0.465 248 G N 1.738 110.523 108.800 -0.025 0.000 2.437 248 G HA2 0.766 4.726 3.960 -0.000 0.000 0.319 248 G HA3 0.766 4.726 3.960 -0.000 0.000 0.319 248 G C -0.301 174.712 174.900 0.188 0.000 1.158 248 G CA -0.281 44.958 45.100 0.231 0.000 0.899 248 G HN 1.179 nan 8.290 nan 0.000 0.502 249 G N -1.613 107.354 108.800 0.278 0.000 2.655 249 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 249 G HA3 0.617 4.577 3.960 -0.000 0.000 0.296 249 G C 0.290 175.359 174.900 0.282 0.000 1.485 249 G CA 0.448 45.669 45.100 0.201 0.000 0.869 249 G HN 1.129 nan 8.290 nan 0.000 0.540 250 A N 0.931 123.813 122.820 0.104 0.000 1.897 250 A HA 0.470 4.790 4.320 -0.000 0.000 0.215 250 A C 1.094 178.802 177.584 0.206 0.000 1.181 250 A CA 1.178 53.293 52.037 0.130 0.000 0.620 250 A CB -0.692 18.347 19.000 0.066 0.000 0.821 250 A HN 1.585 nan 8.150 nan 0.000 0.443 251 F N -1.857 118.057 119.950 -0.059 0.000 2.797 251 F HA -0.267 4.260 4.527 0.000 0.000 0.273 251 F C 1.558 177.330 175.800 -0.047 0.000 1.020 251 F CA 0.107 57.971 58.000 -0.226 0.000 0.961 251 F CB -1.650 37.077 39.000 -0.455 0.000 1.020 251 F HN 0.320 nan 8.300 nan 0.000 0.840 252 A N 0.820 123.754 122.820 0.189 0.000 1.908 252 A HA -0.022 4.297 4.320 -0.000 0.000 0.218 252 A C 2.415 180.138 177.584 0.232 0.000 1.181 252 A CA 1.969 54.111 52.037 0.175 0.000 0.627 252 A CB -0.861 18.218 19.000 0.133 0.000 0.818 252 A HN 0.833 nan 8.150 nan 0.000 0.445 253 G N -0.746 108.309 108.800 0.425 0.000 2.464 253 G HA2 0.027 3.987 3.960 -0.000 0.000 0.217 253 G HA3 0.027 3.987 3.960 -0.000 0.000 0.217 253 G C 1.390 176.554 174.900 0.439 0.000 1.138 253 G CA 0.855 46.217 45.100 0.436 0.000 0.793 253 G HN 0.466 nan 8.290 nan 0.000 0.539 254 L N 1.299 122.758 121.223 0.393 0.000 2.081 254 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 254 L C 2.142 179.078 176.870 0.110 0.000 1.080 254 L CA 2.437 57.366 54.840 0.149 0.000 0.754 254 L CB -0.483 41.477 42.059 -0.165 0.000 0.893 254 L HN 0.206 nan 8.230 nan 0.000 0.433 255 D N -0.371 120.090 120.400 0.102 0.000 2.149 255 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 255 D C 2.163 178.515 176.300 0.087 0.000 0.990 255 D CA 1.938 55.983 54.000 0.074 0.000 0.839 255 D CB 0.196 41.038 40.800 0.070 0.000 0.948 255 D HN 0.466 nan 8.370 nan 0.000 0.460 256 K N 0.325 120.794 120.400 0.114 0.000 2.076 256 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 256 K C 2.363 179.038 176.600 0.125 0.000 1.051 256 K CA 1.179 57.531 56.287 0.109 0.000 0.949 256 K CB -1.279 31.282 32.500 0.102 0.000 0.726 256 K HN 0.144 nan 8.250 nan 0.000 0.443 257 V N 0.859 120.854 119.914 0.135 0.000 2.515 257 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 257 V C 2.231 178.406 176.094 0.135 0.000 1.058 257 V CA 1.609 63.987 62.300 0.129 0.000 1.064 257 V CB -0.350 31.556 31.823 0.139 0.000 0.675 257 V HN 0.570 nan 8.190 nan 0.000 0.461 258 I N -0.063 120.568 120.570 0.101 0.000 2.226 258 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 258 I C 2.571 178.734 176.117 0.076 0.000 1.100 258 I CA 1.769 63.111 61.300 0.071 0.000 1.374 258 I CB -0.514 37.508 38.000 0.036 0.000 1.057 258 I HN 0.292 nan 8.210 nan 0.000 0.413 259 S N -0.640 115.111 115.700 0.084 0.000 2.382 259 S HA -0.227 4.243 4.470 -0.000 0.000 0.228 259 S C 2.013 176.663 174.600 0.083 0.000 1.027 259 S CA 1.014 59.257 58.200 0.070 0.000 0.991 259 S CB -0.516 62.725 63.200 0.069 0.000 0.823 259 S HN 0.491 nan 8.310 nan 0.000 0.469 260 H N 1.440 120.529 119.070 0.030 0.000 2.491 260 H HA 0.068 4.624 4.556 -0.000 0.000 0.290 260 H C 2.316 177.658 175.328 0.023 0.000 1.050 260 H CA 1.311 57.376 56.048 0.028 0.000 1.309 260 H CB 0.056 29.838 29.762 0.034 0.000 1.392 260 H HN 0.343 nan 8.280 nan 0.000 0.554 261 R N -0.026 120.548 120.500 0.124 0.000 2.103 261 R HA 0.007 4.347 4.340 -0.000 0.000 0.212 261 R C 2.046 178.358 176.300 0.019 0.000 1.107 261 R CA 0.888 57.035 56.100 0.077 0.000 1.025 261 R CB -0.007 30.351 30.300 0.098 0.000 0.929 261 R HN 0.083 nan 8.270 nan 0.000 0.456 262 V N 2.686 122.613 119.914 0.022 0.000 2.809 262 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 262 V C 0.585 176.674 176.094 -0.007 0.000 1.080 262 V CA 1.071 63.376 62.300 0.008 0.000 1.102 262 V CB -0.755 31.075 31.823 0.012 0.000 0.705 262 V HN 0.506 nan 8.190 nan 0.000 0.475 263 E N 1.797 121.985 120.200 -0.019 0.000 2.617 263 E HA -0.058 4.292 4.350 -0.000 0.000 0.269 263 E C 0.302 176.881 176.600 -0.034 0.000 1.384 263 E CA 0.658 57.038 56.400 -0.034 0.000 1.195 263 E CB -0.571 29.088 29.700 -0.068 0.000 0.975 263 E HN 0.468 nan 8.360 nan 0.000 0.516 264 T N -2.802 111.732 114.554 -0.034 0.000 2.807 264 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 264 T C 0.739 175.419 174.700 -0.034 0.000 0.993 264 T CA -0.603 61.480 62.100 -0.028 0.000 0.970 264 T CB 1.326 70.183 68.868 -0.018 0.000 0.950 264 T HN 0.738 nan 8.240 nan 0.000 0.441 279 D N 0.542 120.944 120.400 0.002 0.000 2.601 279 D HA 0.784 5.423 4.640 -0.000 0.000 0.230 279 D C -0.415 175.888 176.300 0.005 0.000 1.106 279 D CA 0.191 54.194 54.000 0.005 0.000 0.873 279 D CB 1.201 42.005 40.800 0.007 0.000 1.515 279 D HN 1.005 nan 8.370 nan 0.000 0.468 280 K N -0.241 120.164 120.400 0.008 0.000 2.326 280 K HA 0.691 5.011 4.320 -0.000 0.000 0.275 280 K C 1.651 178.256 176.600 0.008 0.000 1.018 280 K CA 0.498 56.790 56.287 0.008 0.000 0.962 280 K CB 0.438 32.946 32.500 0.013 0.000 0.953 280 K HN 1.563 nan 8.250 nan 0.000 0.475 281 A N 1.391 124.215 122.820 0.006 0.000 1.870 281 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 281 A C 1.247 178.835 177.584 0.006 0.000 1.224 281 A CA 2.865 54.905 52.037 0.005 0.000 0.650 281 A CB -0.633 18.369 19.000 0.003 0.000 0.836 281 A HN 2.025 nan 8.150 nan 0.000 0.454 282 S N -4.002 111.703 115.700 0.007 0.000 2.636 282 S HA 0.384 4.853 4.470 -0.000 0.000 0.266 282 S C 0.237 174.843 174.600 0.011 0.000 1.147 282 S CA 0.216 58.422 58.200 0.009 0.000 0.815 282 S CB 1.069 64.273 63.200 0.007 0.000 1.119 282 S HN 0.419 nan 8.310 nan 0.000 0.470 283 E N 0.592 120.800 120.200 0.014 0.000 2.077 283 E HA -0.079 4.270 4.350 -0.000 0.000 0.193 283 E C 1.831 178.437 176.600 0.010 0.000 0.989 283 E CA 1.651 58.061 56.400 0.016 0.000 0.800 283 E CB -0.990 28.723 29.700 0.021 0.000 0.746 283 E HN 0.814 nan 8.360 nan 0.000 0.452 284 G N -0.160 108.645 108.800 0.007 0.000 2.408 284 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 284 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 284 G C 1.597 176.496 174.900 -0.002 0.000 1.150 284 G CA 1.122 46.223 45.100 0.002 0.000 0.776 284 G HN 0.490 nan 8.290 nan 0.000 0.542 285 E N 0.392 120.592 120.200 0.000 0.000 2.208 285 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 285 E C 2.272 178.870 176.600 -0.002 0.000 0.988 285 E CA 0.927 57.326 56.400 -0.001 0.000 0.828 285 E CB -0.350 29.350 29.700 0.000 0.000 0.763 285 E HN 0.279 nan 8.360 nan 0.000 0.478 286 L N 0.151 121.375 121.223 0.001 0.000 2.072 286 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 286 L C 2.617 179.482 176.870 -0.008 0.000 1.079 286 L CA 1.086 55.928 54.840 0.002 0.000 0.752 286 L CB -0.575 41.490 42.059 0.011 0.000 0.906 286 L HN 0.322 nan 8.230 nan 0.000 0.436 287 L N -0.856 120.359 121.223 -0.013 0.000 2.187 287 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 287 L C 2.549 179.398 176.870 -0.035 0.000 1.100 287 L CA 1.068 55.889 54.840 -0.031 0.000 0.765 287 L CB -0.743 41.298 42.059 -0.030 0.000 0.904 287 L HN 0.286 nan 8.230 nan 0.000 0.437 288 A N -0.488 122.319 122.820 -0.023 0.000 2.015 288 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 288 A C 2.021 179.592 177.584 -0.022 0.000 1.163 288 A CA 1.162 53.186 52.037 -0.022 0.000 0.646 288 A CB -0.275 18.716 19.000 -0.014 0.000 0.806 288 A HN 0.513 nan 8.150 nan 0.000 0.448 289 Q N -0.535 119.254 119.800 -0.018 0.000 2.320 289 Q HA 0.229 4.569 4.340 -0.000 0.000 0.201 289 Q C 0.239 176.227 176.000 -0.019 0.000 0.910 289 Q CA -0.353 55.442 55.803 -0.014 0.000 0.946 289 Q CB 0.171 28.905 28.738 -0.006 0.000 1.062 289 Q HN 0.386 nan 8.270 nan 0.000 0.503 290 V N 1.852 121.746 119.914 -0.035 0.000 2.788 290 V HA -0.065 4.055 4.120 -0.000 0.000 0.307 290 V C -0.117 175.950 176.094 -0.044 0.000 1.069 290 V CA 0.632 62.901 62.300 -0.051 0.000 1.173 290 V CB 0.865 32.631 31.823 -0.094 0.000 0.925 290 V HN 0.188 nan 8.190 nan 0.000 0.492 291 E N 6.128 126.306 120.200 -0.037 0.000 2.343 291 E HA 0.380 4.730 4.350 -0.000 0.000 0.270 291 E C -2.116 174.469 176.600 -0.025 0.000 0.895 291 E CA -1.888 54.497 56.400 -0.025 0.000 0.767 291 E CB 1.761 31.457 29.700 -0.005 0.000 1.248 291 E HN 0.336 nan 8.360 nan 0.000 0.440 292 P HA -0.247 nan 4.420 nan 0.000 0.217 292 P C 1.106 178.416 177.300 0.017 0.000 1.148 292 P CA 1.704 64.798 63.100 -0.009 0.000 0.834 292 P CB 0.322 32.018 31.700 -0.007 0.000 0.783 293 E N -0.651 119.561 120.200 0.021 0.000 2.208 293 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 293 E C 1.105 177.737 176.600 0.053 0.000 0.988 293 E CA 1.041 57.463 56.400 0.038 0.000 0.828 293 E CB -0.831 28.890 29.700 0.034 0.000 0.763 293 E HN 0.156 nan 8.360 nan 0.000 0.478 294 D N 1.239 121.664 120.400 0.042 0.000 2.144 294 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 294 D C 1.915 178.271 176.300 0.093 0.000 0.978 294 D CA 0.722 54.757 54.000 0.058 0.000 0.833 294 D CB -0.100 40.714 40.800 0.024 0.000 0.961 294 D HN 0.187 nan 8.370 nan 0.000 0.470 295 L N 0.720 121.975 121.223 0.053 0.000 2.141 295 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 295 L C 2.282 179.276 176.870 0.206 0.000 1.094 295 L CA 0.838 55.742 54.840 0.106 0.000 0.763 295 L CB -0.832 41.243 42.059 0.028 0.000 0.908 295 L HN 0.103 nan 8.230 nan 0.000 0.437 296 I N 0.977 121.629 120.570 0.137 0.000 2.127 296 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 296 I C 2.835 179.028 176.117 0.127 0.000 1.075 296 I CA 1.934 63.308 61.300 0.123 0.000 1.334 296 I CB -1.335 36.713 38.000 0.080 0.000 1.040 296 I HN 0.246 nan 8.210 nan 0.000 0.405 297 K N 0.060 120.532 120.400 0.120 0.000 2.360 297 K HA -0.194 4.126 4.320 -0.000 0.000 0.201 297 K C 1.926 178.601 176.600 0.125 0.000 1.046 297 K CA 1.219 57.561 56.287 0.092 0.000 0.945 297 K CB -1.372 31.170 32.500 0.070 0.000 0.750 297 K HN 0.352 nan 8.250 nan 0.000 0.464 298 F N -0.092 119.895 119.950 0.062 0.000 2.234 298 F HA 0.226 4.753 4.527 -0.000 0.000 0.296 298 F C 1.737 177.575 175.800 0.064 0.000 1.089 298 F CA 1.887 59.941 58.000 0.089 0.000 1.343 298 F CB 0.730 39.842 39.000 0.187 0.000 1.040 298 F HN 0.326 nan 8.300 nan 0.000 0.498 299 G N -0.462 108.441 108.800 0.172 0.000 2.870 299 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.216 299 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.216 299 G C -0.589 174.377 174.900 0.110 0.000 0.973 299 G CA -0.312 44.820 45.100 0.053 0.000 0.807 299 G HN 0.095 nan 8.290 nan 0.000 0.573 300 L N 2.844 124.196 121.223 0.215 0.000 2.349 300 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 300 L C 1.222 178.181 176.870 0.148 0.000 1.115 300 L CA -0.850 54.102 54.840 0.187 0.000 0.820 300 L CB 1.108 43.355 42.059 0.315 0.000 1.135 300 L HN 0.385 nan 8.230 nan 0.000 0.445 301 I N 1.478 122.117 120.570 0.115 0.000 2.696 301 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 301 I C -1.634 174.569 176.117 0.144 0.000 1.129 301 I CA -1.390 59.973 61.300 0.104 0.000 1.410 301 I CB 0.571 38.612 38.000 0.069 0.000 1.399 301 I HN 0.466 nan 8.210 nan 0.000 0.579 302 P HA -0.192 nan 4.420 nan 0.000 0.215 302 P C 1.296 178.641 177.300 0.075 0.000 1.153 302 P CA 1.383 64.529 63.100 0.076 0.000 0.853 302 P CB 0.146 31.875 31.700 0.049 0.000 0.788 303 E N -1.416 118.831 120.200 0.079 0.000 2.204 303 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 303 E C 1.674 178.326 176.600 0.086 0.000 0.990 303 E CA 0.893 57.332 56.400 0.064 0.000 0.821 303 E CB -0.976 28.759 29.700 0.057 0.000 0.750 303 E HN 0.156 nan 8.360 nan 0.000 0.477 304 F N 0.191 120.135 119.950 -0.010 0.000 2.149 304 F HA 0.048 4.575 4.527 -0.000 0.000 0.294 304 F C 1.805 177.599 175.800 -0.009 0.000 1.095 304 F CA 1.171 59.161 58.000 -0.016 0.000 1.276 304 F CB -0.128 38.869 39.000 -0.005 0.000 1.023 304 F HN 0.000 nan 8.300 nan 0.000 0.480 305 I N 0.197 120.789 120.570 0.037 0.000 2.361 305 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 305 I C 2.633 178.680 176.117 -0.118 0.000 1.133 305 I CA 1.317 62.582 61.300 -0.058 0.000 1.413 305 I CB -1.328 36.701 38.000 0.049 0.000 1.073 305 I HN 0.306 nan 8.210 nan 0.000 0.424 306 G N 0.767 109.522 108.800 -0.075 0.000 2.470 306 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 306 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 306 G C 1.749 176.584 174.900 -0.109 0.000 1.121 306 G CA 0.207 45.266 45.100 -0.069 0.000 0.766 306 G HN 0.225 nan 8.290 nan 0.000 0.553 307 R N -0.581 119.805 120.500 -0.189 0.000 2.276 307 R HA 0.178 4.517 4.340 -0.000 0.000 0.196 307 R C 0.060 176.214 176.300 -0.244 0.000 0.961 307 R CA 0.070 56.041 56.100 -0.216 0.000 1.024 307 R CB 0.105 30.238 30.300 -0.280 0.000 0.940 307 R HN 0.219 nan 8.270 nan 0.000 0.480 308 L N 2.208 123.263 121.223 -0.279 0.000 2.504 308 L HA 0.289 4.629 4.340 -0.000 0.000 0.249 308 L C -1.826 174.971 176.870 -0.121 0.000 1.120 308 L CA -1.590 53.123 54.840 -0.212 0.000 0.997 308 L CB 1.076 42.968 42.059 -0.277 0.000 1.349 308 L HN -0.192 nan 8.230 nan 0.000 0.439 309 P HA -0.058 nan 4.420 nan 0.000 0.217 309 P C 0.674 177.951 177.300 -0.037 0.000 1.154 309 P CA 0.695 63.766 63.100 -0.049 0.000 0.841 309 P CB 0.382 32.064 31.700 -0.030 0.000 0.788 310 V N 1.255 121.152 119.914 -0.029 0.000 2.427 310 V HA 0.102 4.222 4.120 -0.000 0.000 0.268 310 V C 0.186 176.264 176.094 -0.027 0.000 1.046 310 V CA -0.141 62.149 62.300 -0.016 0.000 0.970 310 V CB 1.014 32.838 31.823 0.002 0.000 1.001 310 V HN -0.208 nan 8.190 nan 0.000 0.476 311 V N 4.748 124.643 119.914 -0.032 0.000 2.378 311 V HA 0.764 4.883 4.120 -0.000 0.000 0.288 311 V C 0.298 176.371 176.094 -0.035 0.000 1.016 311 V CA -0.475 61.796 62.300 -0.048 0.000 0.840 311 V CB 1.592 33.371 31.823 -0.074 0.000 0.994 311 V HN 0.958 nan 8.190 nan 0.000 0.431 312 A N 3.470 126.275 122.820 -0.025 0.000 2.318 312 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 312 A C 0.182 177.754 177.584 -0.020 0.000 1.159 312 A CA -0.451 51.578 52.037 -0.013 0.000 0.799 312 A CB 1.235 20.241 19.000 0.010 0.000 1.194 312 A HN 0.894 nan 8.150 nan 0.000 0.479 313 T N 0.426 114.967 114.554 -0.022 0.000 2.829 313 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 313 T C -0.650 174.047 174.700 -0.004 0.000 0.990 313 T CA -0.504 61.583 62.100 -0.023 0.000 1.028 313 T CB 0.591 69.440 68.868 -0.032 0.000 0.951 313 T HN 0.282 nan 8.240 nan 0.000 0.460 314 L N 3.706 124.933 121.223 0.006 0.000 2.333 314 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 314 L C 0.079 176.958 176.870 0.014 0.000 1.004 314 L CA -0.688 54.160 54.840 0.014 0.000 0.820 314 L CB 1.540 43.616 42.059 0.028 0.000 1.247 314 L HN 0.651 nan 8.230 nan 0.000 0.416 315 N N 1.698 120.404 118.700 0.010 0.000 2.513 315 N HA 0.114 4.854 4.740 -0.000 0.000 0.274 315 N C -0.121 175.398 175.510 0.015 0.000 1.189 315 N CA -0.504 52.553 53.050 0.011 0.000 0.975 315 N CB 0.840 39.331 38.487 0.006 0.000 1.157 315 N HN 0.578 nan 8.380 nan 0.000 0.465 316 E N 1.261 121.471 120.200 0.017 0.000 2.442 316 E HA -0.030 4.320 4.350 -0.000 0.000 0.262 316 E C -0.377 176.232 176.600 0.014 0.000 1.004 316 E CA -0.254 56.157 56.400 0.019 0.000 0.928 316 E CB 0.465 30.176 29.700 0.019 0.000 0.937 316 E HN 0.350 nan 8.360 nan 0.000 0.446 317 L N 3.358 124.590 121.223 0.015 0.000 2.456 317 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 317 L C 0.563 177.439 176.870 0.009 0.000 1.189 317 L CA -0.326 54.520 54.840 0.011 0.000 0.846 317 L CB 0.975 43.042 42.059 0.013 0.000 1.111 317 L HN 0.535 nan 8.230 nan 0.000 0.475 318 S N 1.153 116.856 115.700 0.006 0.000 2.603 318 S HA 0.156 4.626 4.470 -0.000 0.000 0.268 318 S C 1.321 175.923 174.600 0.003 0.000 1.317 318 S CA 0.032 58.234 58.200 0.004 0.000 1.012 318 S CB 1.512 64.713 63.200 0.001 0.000 0.926 318 S HN 0.755 nan 8.310 nan 0.000 0.539 319 E N 1.069 121.270 120.200 0.002 0.000 2.110 319 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 319 E C 1.773 178.371 176.600 -0.002 0.000 0.988 319 E CA 1.431 57.831 56.400 -0.000 0.000 0.804 319 E CB -0.659 29.041 29.700 -0.001 0.000 0.745 319 E HN 0.656 nan 8.360 nan 0.000 0.458 320 E N -0.180 120.018 120.200 -0.003 0.000 2.150 320 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 320 E C 2.316 178.913 176.600 -0.004 0.000 0.985 320 E CA 1.101 57.498 56.400 -0.005 0.000 0.814 320 E CB -0.256 29.441 29.700 -0.005 0.000 0.752 320 E HN 0.511 nan 8.360 nan 0.000 0.466 321 A N 0.669 123.488 122.820 -0.002 0.000 1.873 321 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 321 A C 2.208 179.792 177.584 -0.000 0.000 1.186 321 A CA 0.978 53.014 52.037 -0.001 0.000 0.616 321 A CB -0.589 18.412 19.000 0.002 0.000 0.823 321 A HN 0.229 nan 8.150 nan 0.000 0.442 322 L N 0.072 121.296 121.223 0.001 0.000 2.013 322 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 322 L C 2.434 179.303 176.870 -0.002 0.000 1.073 322 L CA 1.693 56.534 54.840 0.002 0.000 0.753 322 L CB -0.743 41.318 42.059 0.002 0.000 0.890 322 L HN 0.413 nan 8.230 nan 0.000 0.432 323 I N -1.232 119.335 120.570 -0.005 0.000 2.163 323 I HA -0.379 3.790 4.170 -0.000 0.000 0.243 323 I C 2.624 178.735 176.117 -0.010 0.000 1.085 323 I CA 1.472 62.766 61.300 -0.009 0.000 1.347 323 I CB -0.343 37.651 38.000 -0.011 0.000 1.044 323 I HN 0.418 nan 8.210 nan 0.000 0.408 324 Q N 1.044 120.839 119.800 -0.008 0.000 2.124 324 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 324 Q C 2.274 178.268 176.000 -0.010 0.000 0.977 324 Q CA 1.556 57.353 55.803 -0.010 0.000 0.850 324 Q CB 0.006 28.739 28.738 -0.009 0.000 0.901 324 Q HN 0.541 nan 8.270 nan 0.000 0.429 325 I N 0.248 120.815 120.570 -0.005 0.000 2.546 325 I HA -0.247 3.923 4.170 -0.000 0.000 0.255 325 I C 1.847 177.964 176.117 0.000 0.000 1.163 325 I CA 0.633 61.932 61.300 -0.002 0.000 1.457 325 I CB -0.065 37.938 38.000 0.004 0.000 1.092 325 I HN 0.263 nan 8.210 nan 0.000 0.434 326 L N 0.963 122.186 121.223 -0.000 0.000 2.291 326 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 326 L C 2.624 179.494 176.870 0.001 0.000 1.120 326 L CA 1.449 56.291 54.840 0.003 0.000 0.799 326 L CB -0.471 41.585 42.059 -0.005 0.000 0.925 326 L HN 0.271 nan 8.230 nan 0.000 0.446 327 K N -0.841 119.554 120.400 -0.008 0.000 2.511 327 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 327 K C 1.653 178.242 176.600 -0.019 0.000 1.333 327 K CA 0.078 56.358 56.287 -0.012 0.000 0.957 327 K CB 0.075 32.565 32.500 -0.017 0.000 1.172 327 K HN 0.233 nan 8.250 nan 0.000 0.547 328 E N 0.504 120.690 120.200 -0.023 0.000 2.127 328 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 328 E C -1.559 175.011 176.600 -0.049 0.000 0.964 328 E CA -0.483 55.897 56.400 -0.033 0.000 0.832 328 E CB -0.475 29.206 29.700 -0.030 0.000 0.790 328 E HN 0.349 nan 8.360 nan 0.000 0.465 329 P HA -0.092 nan 4.420 nan 0.000 0.269 329 P C 0.453 177.707 177.300 -0.077 0.000 1.211 329 P CA 0.718 63.774 63.100 -0.074 0.000 0.781 329 P CB 0.546 32.217 31.700 -0.048 0.000 0.877 330 K N 1.855 122.187 120.400 -0.114 0.000 2.097 330 K HA -0.166 4.153 4.320 -0.000 0.000 0.206 330 K C 0.992 177.560 176.600 -0.055 0.000 1.049 330 K CA 2.090 58.322 56.287 -0.093 0.000 0.933 330 K CB -1.346 31.078 32.500 -0.127 0.000 0.717 330 K HN 0.796 nan 8.250 nan 0.000 0.442 331 N N -0.134 118.539 118.700 -0.045 0.000 2.320 331 N HA 0.373 5.113 4.740 -0.000 0.000 0.237 331 N C 0.173 175.678 175.510 -0.009 0.000 1.129 331 N CA 0.139 53.175 53.050 -0.023 0.000 0.854 331 N CB -0.244 38.234 38.487 -0.015 0.000 1.083 331 N HN 0.438 nan 8.380 nan 0.000 0.504 332 A N 0.435 123.249 122.820 -0.009 0.000 2.555 332 A HA 0.125 4.445 4.320 -0.000 0.000 0.233 332 A C 1.420 179.028 177.584 0.039 0.000 1.060 332 A CA -0.300 51.742 52.037 0.009 0.000 0.759 332 A CB 0.076 19.076 19.000 0.000 0.000 0.995 332 A HN 0.405 nan 8.150 nan 0.000 0.506 333 L N 1.684 122.949 121.223 0.070 0.000 2.012 333 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 333 L C 3.039 180.040 176.870 0.219 0.000 1.073 333 L CA 2.290 57.225 54.840 0.159 0.000 0.748 333 L CB -0.987 41.176 42.059 0.173 0.000 0.891 333 L HN 1.061 nan 8.230 nan 0.000 0.431 334 T N -2.451 112.172 114.554 0.114 0.000 2.720 334 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 334 T C 1.792 176.538 174.700 0.076 0.000 1.037 334 T CA 1.373 63.518 62.100 0.075 0.000 1.144 334 T CB -0.313 68.558 68.868 0.006 0.000 0.864 334 T HN 0.298 nan 8.240 nan 0.000 0.444 335 K N 0.984 121.413 120.400 0.049 0.000 2.057 335 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 335 K C 2.864 179.485 176.600 0.036 0.000 1.049 335 K CA 1.529 57.833 56.287 0.029 0.000 0.931 335 K CB -0.225 32.279 32.500 0.007 0.000 0.714 335 K HN 0.516 nan 8.250 nan 0.000 0.440 336 Q N -0.272 119.546 119.800 0.031 0.000 2.050 336 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 336 Q C 1.927 177.900 176.000 -0.045 0.000 0.980 336 Q CA 1.694 57.474 55.803 -0.038 0.000 0.840 336 Q CB -0.158 28.515 28.738 -0.108 0.000 0.898 336 Q HN 0.395 nan 8.270 nan 0.000 0.424 337 Y N 0.866 121.190 120.300 0.039 0.000 2.242 337 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 337 Y C 2.390 178.347 175.900 0.095 0.000 1.137 337 Y CA 1.107 59.258 58.100 0.085 0.000 1.181 337 Y CB 0.066 38.533 38.460 0.012 0.000 0.989 337 Y HN 0.149 nan 8.280 nan 0.000 0.527 338 Q N -0.511 119.377 119.800 0.146 0.000 2.124 338 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 338 Q C 2.492 178.564 176.000 0.121 0.000 0.977 338 Q CA 1.301 57.152 55.803 0.080 0.000 0.850 338 Q CB -0.273 28.480 28.738 0.025 0.000 0.901 338 Q HN 0.533 nan 8.270 nan 0.000 0.429 339 A N 0.348 123.223 122.820 0.091 0.000 1.968 339 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 339 A C 1.957 179.592 177.584 0.085 0.000 1.169 339 A CA 0.719 52.795 52.037 0.065 0.000 0.638 339 A CB -0.364 18.651 19.000 0.025 0.000 0.812 339 A HN 0.300 nan 8.150 nan 0.000 0.446 340 L N -1.576 119.721 121.223 0.123 0.000 2.005 340 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 340 L C 2.075 179.035 176.870 0.149 0.000 1.072 340 L CA 1.842 56.751 54.840 0.115 0.000 0.744 340 L CB -0.693 41.442 42.059 0.126 0.000 0.895 340 L HN 0.356 nan 8.230 nan 0.000 0.433 341 F N -0.244 119.729 119.950 0.039 0.000 2.408 341 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 341 F C 2.343 178.149 175.800 0.010 0.000 1.090 341 F CA 1.107 59.125 58.000 0.030 0.000 1.427 341 F CB -0.841 38.183 39.000 0.039 0.000 1.070 341 F HN 0.286 nan 8.300 nan 0.000 0.549 342 N N 0.424 119.229 118.700 0.175 0.000 2.270 342 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 342 N C 1.755 177.292 175.510 0.045 0.000 1.016 342 N CA 0.868 53.974 53.050 0.092 0.000 0.870 342 N CB -0.215 38.313 38.487 0.069 0.000 0.979 342 N HN 0.260 nan 8.380 nan 0.000 0.431 343 L N 0.284 121.524 121.223 0.028 0.000 2.275 343 L HA -0.051 4.288 4.340 -0.000 0.000 0.215 343 L C 2.179 179.038 176.870 -0.017 0.000 1.119 343 L CA 1.546 56.385 54.840 -0.001 0.000 0.790 343 L CB -0.614 41.437 42.059 -0.014 0.000 0.919 343 L HN 0.355 nan 8.230 nan 0.000 0.443 344 E N -0.033 120.150 120.200 -0.028 0.000 2.489 344 E HA 0.253 4.603 4.350 -0.000 0.000 0.193 344 E C 1.557 178.147 176.600 -0.017 0.000 1.057 344 E CA 0.574 56.946 56.400 -0.047 0.000 0.866 344 E CB -0.264 29.371 29.700 -0.108 0.000 0.916 344 E HN 0.537 nan 8.360 nan 0.000 0.500 345 G N -0.627 108.177 108.800 0.006 0.000 2.147 345 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 345 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 345 G C 0.390 175.306 174.900 0.027 0.000 1.005 345 G CA 0.358 45.466 45.100 0.015 0.000 0.713 345 G HN 0.903 nan 8.290 nan 0.000 0.515 346 V N 0.098 120.045 119.914 0.054 0.000 2.667 346 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 346 V C -0.285 175.879 176.094 0.117 0.000 1.048 346 V CA -0.864 61.487 62.300 0.084 0.000 0.928 346 V CB 2.021 33.919 31.823 0.124 0.000 1.004 346 V HN 0.265 nan 8.190 nan 0.000 0.444 347 D N 3.036 123.480 120.400 0.074 0.000 2.329 347 D HA 0.372 5.012 4.640 -0.000 0.000 0.232 347 D C -0.828 175.478 176.300 0.009 0.000 1.088 347 D CA -0.290 53.736 54.000 0.043 0.000 0.835 347 D CB 1.533 42.342 40.800 0.014 0.000 1.078 347 D HN 0.331 nan 8.370 nan 0.000 0.495 348 L N 3.731 124.931 121.223 -0.037 0.000 2.275 348 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 348 L C -0.427 176.356 176.870 -0.144 0.000 1.046 348 L CA -0.017 54.705 54.840 -0.195 0.000 0.805 348 L CB 0.957 42.737 42.059 -0.465 0.000 1.193 348 L HN 0.315 nan 8.230 nan 0.000 0.426 349 E N 4.992 125.109 120.200 -0.138 0.000 2.210 349 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 349 E C -1.266 175.268 176.600 -0.109 0.000 0.883 349 E CA -0.477 55.864 56.400 -0.098 0.000 0.761 349 E CB 1.631 31.292 29.700 -0.065 0.000 1.156 349 E HN 0.492 nan 8.360 nan 0.000 0.412 350 F N 2.699 122.593 119.950 -0.093 0.000 2.385 350 F HA 0.491 5.017 4.527 -0.000 0.000 0.360 350 F C 0.445 176.208 175.800 -0.061 0.000 1.122 350 F CA -1.068 56.879 58.000 -0.087 0.000 1.090 350 F CB 0.421 39.369 39.000 -0.087 0.000 1.150 350 F HN 0.436 nan 8.300 nan 0.000 0.472 351 R N 2.531 122.998 120.500 -0.055 0.000 2.543 351 R HA 0.141 4.481 4.340 -0.000 0.000 0.277 351 R C 0.350 176.628 176.300 -0.037 0.000 1.074 351 R CA -0.212 55.863 56.100 -0.041 0.000 1.076 351 R CB 0.875 31.154 30.300 -0.035 0.000 0.993 351 R HN 0.855 nan 8.270 nan 0.000 0.459 352 D N 2.404 122.786 120.400 -0.029 0.000 2.133 352 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 352 D C 1.642 177.927 176.300 -0.025 0.000 0.997 352 D CA 1.874 55.859 54.000 -0.026 0.000 0.840 352 D CB 0.052 40.840 40.800 -0.020 0.000 0.947 352 D HN 0.690 nan 8.370 nan 0.000 0.452 353 E N 0.804 120.990 120.200 -0.023 0.000 2.204 353 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 353 E C 2.006 178.590 176.600 -0.026 0.000 0.990 353 E CA 1.210 57.597 56.400 -0.022 0.000 0.821 353 E CB -0.155 29.534 29.700 -0.019 0.000 0.750 353 E HN 0.208 nan 8.360 nan 0.000 0.477 354 A N 2.074 124.874 122.820 -0.033 0.000 1.872 354 A HA -0.047 4.272 4.320 -0.000 0.000 0.214 354 A C 2.334 179.894 177.584 -0.041 0.000 1.187 354 A CA 1.044 53.056 52.037 -0.041 0.000 0.614 354 A CB -0.698 18.270 19.000 -0.054 0.000 0.826 354 A HN 0.237 nan 8.150 nan 0.000 0.442 355 L N -0.230 120.970 121.223 -0.040 0.000 2.042 355 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 355 L C 2.102 178.957 176.870 -0.026 0.000 1.076 355 L CA 1.669 56.488 54.840 -0.035 0.000 0.749 355 L CB -0.895 41.146 42.059 -0.031 0.000 0.893 355 L HN 0.317 nan 8.230 nan 0.000 0.432 356 D N 0.356 120.742 120.400 -0.022 0.000 2.117 356 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 356 D C 2.266 178.556 176.300 -0.017 0.000 0.987 356 D CA 1.501 55.490 54.000 -0.017 0.000 0.829 356 D CB -0.171 40.620 40.800 -0.015 0.000 0.961 356 D HN 0.311 nan 8.370 nan 0.000 0.460 357 A N 0.553 123.361 122.820 -0.020 0.000 1.933 357 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 357 A C 2.319 179.891 177.584 -0.020 0.000 1.175 357 A CA 0.928 52.954 52.037 -0.019 0.000 0.628 357 A CB -0.719 18.267 19.000 -0.022 0.000 0.814 357 A HN 0.215 nan 8.150 nan 0.000 0.444 358 I N -0.351 120.204 120.570 -0.025 0.000 2.179 358 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 358 I C 2.996 179.104 176.117 -0.014 0.000 1.088 358 I CA 1.039 62.324 61.300 -0.024 0.000 1.357 358 I CB -0.475 37.505 38.000 -0.033 0.000 1.051 358 I HN 0.355 nan 8.210 nan 0.000 0.409 359 A N 1.019 123.832 122.820 -0.012 0.000 1.865 359 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 359 A C 2.334 179.916 177.584 -0.004 0.000 1.191 359 A CA 1.544 53.577 52.037 -0.006 0.000 0.623 359 A CB -0.441 18.555 19.000 -0.006 0.000 0.826 359 A HN 0.210 nan 8.150 nan 0.000 0.444 360 K N -0.268 120.128 120.400 -0.006 0.000 2.034 360 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 360 K C 2.381 178.980 176.600 -0.002 0.000 1.051 360 K CA 2.388 58.672 56.287 -0.004 0.000 0.931 360 K CB -0.903 31.594 32.500 -0.006 0.000 0.715 360 K HN 0.563 nan 8.250 nan 0.000 0.446 361 K N 0.911 121.308 120.400 -0.004 0.000 2.147 361 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 361 K C 2.221 178.822 176.600 0.001 0.000 1.049 361 K CA 1.612 57.897 56.287 -0.003 0.000 0.936 361 K CB -0.820 31.676 32.500 -0.006 0.000 0.722 361 K HN 0.338 nan 8.250 nan 0.000 0.446 362 A N 0.389 123.210 122.820 0.001 0.000 2.014 362 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 362 A C 2.388 179.978 177.584 0.009 0.000 1.163 362 A CA 1.516 53.556 52.037 0.006 0.000 0.652 362 A CB -0.248 18.756 19.000 0.006 0.000 0.808 362 A HN 0.529 nan 8.150 nan 0.000 0.449 363 M N -0.986 118.618 119.600 0.007 0.000 2.388 363 M HA 0.041 4.521 4.480 -0.000 0.000 0.265 363 M C 2.407 178.713 176.300 0.010 0.000 1.088 363 M CA 0.949 56.254 55.300 0.009 0.000 1.134 363 M CB -0.271 32.334 32.600 0.007 0.000 1.384 363 M HN 0.444 nan 8.290 nan 0.000 0.447 364 A N 1.692 124.516 122.820 0.008 0.000 1.969 364 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 364 A C 2.185 179.775 177.584 0.010 0.000 1.169 364 A CA 1.482 53.524 52.037 0.008 0.000 0.635 364 A CB -0.583 18.420 19.000 0.005 0.000 0.810 364 A HN 0.610 nan 8.150 nan 0.000 0.445 365 R N -1.853 118.653 120.500 0.011 0.000 2.246 365 R HA 0.266 4.606 4.340 -0.000 0.000 0.199 365 R C 0.971 177.280 176.300 0.016 0.000 0.984 365 R CA 1.149 57.257 56.100 0.013 0.000 1.015 365 R CB -0.760 29.547 30.300 0.012 0.000 0.930 365 R HN 0.404 nan 8.270 nan 0.000 0.475 366 K N 0.750 121.160 120.400 0.017 0.000 3.016 366 K HA -0.191 4.129 4.320 -0.000 0.000 0.262 366 K C 0.978 177.592 176.600 0.024 0.000 1.043 366 K CA 1.798 58.097 56.287 0.020 0.000 0.761 366 K CB -3.114 29.399 32.500 0.022 0.000 1.230 366 K HN 0.771 nan 8.250 nan 0.000 0.485 367 T N -4.319 110.248 114.554 0.022 0.000 3.081 367 T HA 0.416 4.766 4.350 -0.000 0.000 0.255 367 T C 2.257 176.974 174.700 0.028 0.000 1.113 367 T CA 1.304 63.420 62.100 0.026 0.000 1.082 367 T CB -0.072 68.811 68.868 0.024 0.000 0.939 367 T HN 2.429 nan 8.240 nan 0.000 0.506 368 G N 1.279 110.094 108.800 0.025 0.000 2.512 368 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.240 368 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.240 368 G C 1.003 175.917 174.900 0.023 0.000 1.246 368 G CA 0.092 45.207 45.100 0.025 0.000 0.919 368 G HN 1.078 nan 8.290 nan 0.000 0.577 369 A N -0.443 122.392 122.820 0.024 0.000 2.168 369 A HA 0.420 4.739 4.320 -0.000 0.000 0.215 369 A C 2.751 180.352 177.584 0.029 0.000 1.152 369 A CA 2.829 54.880 52.037 0.024 0.000 0.716 369 A CB -0.859 18.154 19.000 0.022 0.000 0.794 369 A HN 2.115 nan 8.150 nan 0.000 0.465 370 R N -0.451 120.067 120.500 0.031 0.000 2.070 370 R HA -0.021 4.319 4.340 -0.000 0.000 0.233 370 R C 2.380 178.701 176.300 0.034 0.000 1.137 370 R CA 1.862 57.983 56.100 0.034 0.000 0.945 370 R CB -2.037 28.284 30.300 0.036 0.000 0.845 370 R HN 0.737 nan 8.270 nan 0.000 0.430 371 G N 0.198 109.015 108.800 0.029 0.000 2.776 371 G HA2 0.079 4.039 3.960 -0.000 0.000 0.209 371 G HA3 0.079 4.039 3.960 -0.000 0.000 0.209 371 G C 1.521 176.436 174.900 0.025 0.000 1.145 371 G CA 0.410 45.526 45.100 0.026 0.000 0.791 371 G HN 0.431 nan 8.290 nan 0.000 0.530 372 L N -0.505 120.735 121.223 0.028 0.000 1.994 372 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 372 L C 2.941 179.834 176.870 0.037 0.000 1.071 372 L CA 1.349 56.205 54.840 0.026 0.000 0.745 372 L CB -0.382 41.694 42.059 0.028 0.000 0.892 372 L HN 0.203 nan 8.230 nan 0.000 0.431 373 R N 0.267 120.804 120.500 0.062 0.000 2.083 373 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 373 R C 2.607 178.959 176.300 0.087 0.000 1.137 373 R CA 2.009 58.171 56.100 0.103 0.000 0.951 373 R CB -0.223 30.143 30.300 0.111 0.000 0.851 373 R HN 0.486 nan 8.270 nan 0.000 0.434 374 S N 0.164 115.900 115.700 0.060 0.000 2.400 374 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 374 S C 2.029 176.644 174.600 0.025 0.000 1.025 374 S CA 1.322 59.550 58.200 0.047 0.000 0.993 374 S CB -0.472 62.749 63.200 0.036 0.000 0.808 374 S HN 0.378 nan 8.310 nan 0.000 0.478 375 I N 1.101 121.678 120.570 0.012 0.000 2.233 375 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 375 I C 2.486 178.578 176.117 -0.042 0.000 1.093 375 I CA 0.968 62.261 61.300 -0.011 0.000 1.380 375 I CB -0.439 37.554 38.000 -0.012 0.000 1.067 375 I HN 0.219 nan 8.210 nan 0.000 0.413 376 V N 0.663 120.539 119.914 -0.062 0.000 2.295 376 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 376 V C 2.448 178.403 176.094 -0.232 0.000 1.049 376 V CA 2.021 64.214 62.300 -0.178 0.000 1.024 376 V CB -0.636 31.048 31.823 -0.232 0.000 0.648 376 V HN 0.458 nan 8.190 nan 0.000 0.447 377 E N 0.071 120.222 120.200 -0.083 0.000 2.153 377 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 377 E C 2.220 178.829 176.600 0.015 0.000 0.988 377 E CA 1.202 57.619 56.400 0.029 0.000 0.811 377 E CB -0.181 29.629 29.700 0.183 0.000 0.746 377 E HN 0.584 nan 8.360 nan 0.000 0.466 378 A N 0.871 123.691 122.820 -0.001 0.000 1.969 378 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 378 A C 2.295 179.872 177.584 -0.012 0.000 1.169 378 A CA 1.515 53.553 52.037 0.001 0.000 0.635 378 A CB -0.480 18.519 19.000 -0.001 0.000 0.810 378 A HN 0.374 nan 8.150 nan 0.000 0.445 379 A N -0.770 122.024 122.820 -0.044 0.000 2.014 379 A HA 0.202 4.522 4.320 -0.000 0.000 0.218 379 A C 1.844 179.407 177.584 -0.035 0.000 1.163 379 A CA 1.131 53.139 52.037 -0.049 0.000 0.652 379 A CB -0.306 18.645 19.000 -0.082 0.000 0.808 379 A HN 0.443 nan 8.150 nan 0.000 0.449 380 L N -0.252 120.947 121.223 -0.040 0.000 2.640 380 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 380 L C 2.038 178.988 176.870 0.132 0.000 1.123 380 L CA -0.282 54.585 54.840 0.044 0.000 0.900 380 L CB 0.019 42.071 42.059 -0.013 0.000 1.146 380 L HN 0.337 nan 8.230 nan 0.000 0.484 381 L N 0.725 122.000 121.223 0.088 0.000 1.956 381 L HA -0.257 4.082 4.340 -0.000 0.000 0.216 381 L C 1.957 178.898 176.870 0.119 0.000 1.073 381 L CA 2.249 57.148 54.840 0.099 0.000 0.762 381 L CB -0.502 41.588 42.059 0.052 0.000 0.889 381 L HN 0.304 nan 8.230 nan 0.000 0.433 382 D N -0.444 120.010 120.400 0.091 0.000 2.133 382 D HA -0.190 4.450 4.640 -0.000 0.000 0.192 382 D C 2.070 178.471 176.300 0.168 0.000 1.001 382 D CA 2.053 56.125 54.000 0.119 0.000 0.844 382 D CB -0.247 40.600 40.800 0.079 0.000 0.944 382 D HN 0.399 nan 8.370 nan 0.000 0.447 383 T N 0.495 115.138 114.554 0.149 0.000 2.746 383 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 383 T C 2.075 176.839 174.700 0.108 0.000 1.039 383 T CA 0.994 63.191 62.100 0.161 0.000 1.142 383 T CB -0.171 68.845 68.868 0.247 0.000 0.866 383 T HN 0.188 nan 8.240 nan 0.000 0.444 384 M N -0.290 119.383 119.600 0.121 0.000 2.296 384 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 384 M C 2.123 178.433 176.300 0.017 0.000 1.064 384 M CA 1.314 56.602 55.300 -0.019 0.000 1.109 384 M CB -0.321 32.326 32.600 0.079 0.000 1.396 384 M HN 0.304 nan 8.290 nan 0.000 0.430 385 Y N 1.892 122.180 120.300 -0.020 0.000 2.206 385 Y HA -0.203 4.347 4.550 -0.000 0.000 0.292 385 Y C 1.521 177.407 175.900 -0.024 0.000 1.123 385 Y CA 2.012 60.102 58.100 -0.016 0.000 1.142 385 Y CB -0.126 38.336 38.460 0.004 0.000 1.006 385 Y HN 0.367 nan 8.280 nan 0.000 0.518 386 D N -0.479 119.840 120.400 -0.136 0.000 2.368 386 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 386 D C 1.647 177.870 176.300 -0.129 0.000 1.112 386 D CA 0.192 54.060 54.000 -0.220 0.000 0.834 386 D CB -0.472 40.297 40.800 -0.052 0.000 0.953 386 D HN 0.396 nan 8.370 nan 0.000 0.505 387 L N 1.055 122.202 121.223 -0.126 0.000 2.005 387 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 387 L C -1.015 175.775 176.870 -0.133 0.000 1.072 387 L CA 1.722 56.483 54.840 -0.132 0.000 0.744 387 L CB -1.441 40.480 42.059 -0.231 0.000 0.895 387 L HN -0.121 nan 8.230 nan 0.000 0.433 388 P HA -0.007 nan 4.420 nan 0.000 0.236 388 P C 0.509 177.747 177.300 -0.102 0.000 1.172 388 P CA 1.009 64.034 63.100 -0.125 0.000 0.759 388 P CB -0.025 31.596 31.700 -0.131 0.000 0.843 389 S N -1.165 114.473 115.700 -0.105 0.000 2.663 389 S HA 0.326 4.795 4.470 -0.000 0.000 0.243 389 S C 0.442 175.020 174.600 -0.036 0.000 1.009 389 S CA -0.348 57.805 58.200 -0.078 0.000 0.988 389 S CB -0.298 62.837 63.200 -0.108 0.000 0.896 389 S HN 0.151 nan 8.310 nan 0.000 0.502 390 M N -0.330 119.256 119.600 -0.024 0.000 2.622 390 M HA 0.634 5.114 4.480 -0.000 0.000 0.276 390 M C -1.971 174.345 176.300 0.027 0.000 1.265 390 M CA -0.771 54.544 55.300 0.026 0.000 0.850 390 M CB 1.581 34.212 32.600 0.052 0.000 1.720 390 M HN -0.314 nan 8.290 nan 0.000 0.465 391 E N 2.203 122.455 120.200 0.087 0.000 2.103 391 E HA 0.440 4.790 4.350 -0.000 0.000 0.254 391 E C -1.554 175.077 176.600 0.051 0.000 0.940 391 E CA -0.288 56.155 56.400 0.073 0.000 0.771 391 E CB 0.952 30.710 29.700 0.097 0.000 1.153 391 E HN 0.528 nan 8.360 nan 0.000 0.428 392 D N 1.022 121.379 120.400 -0.072 0.000 2.269 392 D HA 0.343 4.983 4.640 -0.000 0.000 0.244 392 D C 1.217 177.461 176.300 -0.094 0.000 0.992 392 D CA -0.551 53.321 54.000 -0.214 0.000 0.894 392 D CB 2.142 42.773 40.800 -0.283 0.000 1.248 392 D HN 0.242 nan 8.370 nan 0.000 0.468 393 V N 0.854 120.710 119.914 -0.095 0.000 2.331 393 V HA 0.055 4.175 4.120 -0.000 0.000 0.242 393 V C 0.746 176.826 176.094 -0.024 0.000 1.034 393 V CA 1.886 64.168 62.300 -0.031 0.000 1.027 393 V CB -0.424 31.393 31.823 -0.009 0.000 0.667 393 V HN 0.660 nan 8.190 nan 0.000 0.457 394 E N -1.070 119.103 120.200 -0.046 0.000 2.445 394 E HA 0.715 5.065 4.350 -0.000 0.000 0.279 394 E C -0.924 175.655 176.600 -0.035 0.000 1.018 394 E CA -0.312 56.077 56.400 -0.019 0.000 0.816 394 E CB 1.471 31.161 29.700 -0.016 0.000 1.356 394 E HN 0.433 nan 8.360 nan 0.000 0.462 395 K N 0.546 120.935 120.400 -0.018 0.000 2.427 395 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 395 K C -1.385 175.171 176.600 -0.073 0.000 0.931 395 K CA -0.592 55.676 56.287 -0.031 0.000 0.793 395 K CB 2.023 34.546 32.500 0.038 0.000 1.211 395 K HN 0.365 nan 8.250 nan 0.000 0.426 396 V N 2.430 122.307 119.914 -0.061 0.000 2.409 396 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 396 V C -0.389 175.663 176.094 -0.069 0.000 1.020 396 V CA -1.010 61.249 62.300 -0.067 0.000 0.848 396 V CB 1.613 33.410 31.823 -0.044 0.000 0.990 396 V HN 0.627 nan 8.190 nan 0.000 0.430 397 V N 6.917 126.776 119.914 -0.093 0.000 2.348 397 V HA 0.445 4.565 4.120 -0.000 0.000 0.270 397 V C 0.251 176.306 176.094 -0.066 0.000 1.037 397 V CA -0.298 61.950 62.300 -0.087 0.000 0.872 397 V CB 1.005 32.751 31.823 -0.128 0.000 1.002 397 V HN 0.779 nan 8.190 nan 0.000 0.464 398 I N 1.561 122.102 120.570 -0.048 0.000 2.918 398 I HA 0.541 4.711 4.170 -0.000 0.000 0.316 398 I C 1.301 177.397 176.117 -0.036 0.000 1.001 398 I CA -0.731 60.547 61.300 -0.037 0.000 1.142 398 I CB 1.280 39.265 38.000 -0.025 0.000 1.356 398 I HN 0.564 nan 8.210 nan 0.000 0.524 399 D N 1.946 122.328 120.400 -0.029 0.000 2.219 399 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 399 D C 1.711 177.998 176.300 -0.022 0.000 0.970 399 D CA 1.724 55.708 54.000 -0.027 0.000 0.851 399 D CB -0.494 40.293 40.800 -0.022 0.000 0.943 399 D HN 0.816 nan 8.370 nan 0.000 0.488 400 E N 0.827 121.016 120.200 -0.018 0.000 2.204 400 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 400 E C 1.988 178.580 176.600 -0.014 0.000 0.989 400 E CA 1.265 57.657 56.400 -0.013 0.000 0.824 400 E CB -0.874 28.821 29.700 -0.009 0.000 0.756 400 E HN 0.357 nan 8.360 nan 0.000 0.477 401 S N -0.995 114.693 115.700 -0.020 0.000 2.425 401 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 401 S C 2.085 176.668 174.600 -0.027 0.000 1.024 401 S CA 1.189 59.376 58.200 -0.021 0.000 0.951 401 S CB -0.069 63.115 63.200 -0.027 0.000 0.796 401 S HN 0.370 nan 8.310 nan 0.000 0.498 402 V N 1.400 121.294 119.914 -0.033 0.000 2.326 402 V HA 0.148 4.268 4.120 -0.000 0.000 0.237 402 V C 2.207 178.285 176.094 -0.026 0.000 1.044 402 V CA 1.421 63.699 62.300 -0.037 0.000 1.035 402 V CB -0.602 31.193 31.823 -0.046 0.000 0.675 402 V HN 0.508 nan 8.190 nan 0.000 0.470 403 I N 0.781 121.338 120.570 -0.022 0.000 2.315 403 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 403 I C 2.284 178.394 176.117 -0.012 0.000 1.117 403 I CA 2.149 63.439 61.300 -0.016 0.000 1.404 403 I CB -0.408 37.583 38.000 -0.014 0.000 1.071 403 I HN 0.528 nan 8.210 nan 0.000 0.419 404 D N -0.712 119.681 120.400 -0.011 0.000 2.216 404 D HA 0.114 4.754 4.640 -0.000 0.000 0.208 404 D C 1.896 178.192 176.300 -0.007 0.000 0.960 404 D CA 0.781 54.776 54.000 -0.008 0.000 0.861 404 D CB -0.621 40.175 40.800 -0.006 0.000 0.985 404 D HN 0.579 nan 8.370 nan 0.000 0.493 405 G N 0.342 109.136 108.800 -0.009 0.000 2.180 405 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 405 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 405 G C 1.218 176.116 174.900 -0.002 0.000 0.989 405 G CA 1.707 46.802 45.100 -0.007 0.000 0.692 405 G HN 0.868 nan 8.290 nan 0.000 0.526 406 Q N 0.540 120.339 119.800 -0.002 0.000 2.163 406 Q HA 0.269 4.609 4.340 -0.000 0.000 0.198 406 Q C 1.493 177.496 176.000 0.004 0.000 0.954 406 Q CA 1.399 57.203 55.803 0.001 0.000 0.851 406 Q CB -0.300 28.439 28.738 0.001 0.000 0.928 406 Q HN 1.066 nan 8.270 nan 0.000 0.459 407 S N -0.652 115.050 115.700 0.003 0.000 2.525 407 S HA 0.757 5.227 4.470 -0.000 0.000 0.290 407 S C -0.119 174.486 174.600 0.008 0.000 1.152 407 S CA -0.527 57.677 58.200 0.007 0.000 1.072 407 S CB 1.396 64.599 63.200 0.004 0.000 1.027 407 S HN 0.490 nan 8.310 nan 0.000 0.500 408 K N 1.717 122.126 120.400 0.016 0.000 2.126 408 K HA 0.656 4.976 4.320 -0.000 0.000 0.257 408 K C -2.743 173.866 176.600 0.015 0.000 1.007 408 K CA -1.977 54.323 56.287 0.021 0.000 0.928 408 K CB -1.434 31.087 32.500 0.034 0.000 1.013 408 K HN 0.685 nan 8.250 nan 0.000 0.473 409 P HA 0.060 nan 4.420 nan 0.000 0.267 409 P C -0.447 176.856 177.300 0.005 0.000 1.201 409 P CA -0.597 62.503 63.100 -0.000 0.000 0.775 409 P CB 0.297 31.999 31.700 0.003 0.000 0.854 410 L N 3.057 124.275 121.223 -0.007 0.000 2.367 410 L HA 0.194 4.533 4.340 -0.000 0.000 0.275 410 L C -0.870 175.989 176.870 -0.018 0.000 1.129 410 L CA 0.123 54.962 54.840 -0.003 0.000 0.839 410 L CB -0.273 41.782 42.059 -0.005 0.000 1.133 410 L HN 0.112 nan 8.230 nan 0.000 0.453 411 L N 6.840 128.052 121.223 -0.020 0.000 2.280 411 L HA 0.453 4.793 4.340 -0.000 0.000 0.287 411 L C -0.469 176.314 176.870 -0.144 0.000 1.023 411 L CA -0.081 54.692 54.840 -0.111 0.000 0.819 411 L CB 1.210 43.188 42.059 -0.134 0.000 1.212 411 L HN 0.452 nan 8.230 nan 0.000 0.420 412 I N 4.107 124.563 120.570 -0.188 0.000 2.359 412 I HA 0.394 4.564 4.170 -0.000 0.000 0.294 412 I C -0.197 175.786 176.117 -0.224 0.000 0.987 412 I CA -0.251 60.986 61.300 -0.105 0.000 1.225 412 I CB 0.980 38.958 38.000 -0.037 0.000 1.366 412 I HN 0.340 nan 8.210 nan 0.000 0.466 413 Y N 0.000 120.310 120.300 0.016 0.000 2.660 413 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 413 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 413 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 413 Y HN 0.000 nan 8.280 nan 0.000 0.758