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 2ssp_1_E DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP ASVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.336 176.300 0.061 0.000 1.140 82 M CA 0.000 55.332 55.300 0.053 0.000 0.988 82 M CB 0.000 32.629 32.600 0.049 0.000 1.302 83 E N 2.324 122.586 120.200 0.104 0.000 1.616 83 E HA 0.487 4.833 4.350 -0.006 0.000 0.166 83 E C -0.176 176.634 176.600 0.350 0.000 1.791 83 E CA -0.333 56.150 56.400 0.139 0.000 1.091 83 E CB 0.387 30.062 29.700 -0.042 0.000 1.718 83 E HN 0.508 nan 8.360 nan 0.000 0.657 84 F N -0.131 119.867 119.950 0.079 0.000 2.146 84 F HA 0.138 4.662 4.527 -0.005 0.000 0.298 84 F C 0.807 176.556 175.800 -0.085 0.000 1.096 84 F CA 0.334 58.359 58.000 0.042 0.000 1.275 84 F CB 0.133 39.198 39.000 0.109 0.000 1.008 84 F HN 0.070 nan 8.300 nan 0.000 0.480 85 F N 0.652 120.651 119.950 0.080 0.000 2.404 85 F HA 0.404 4.932 4.527 0.001 0.000 0.345 85 F C 0.964 176.762 175.800 -0.004 0.000 1.110 85 F CA -0.833 57.134 58.000 -0.055 0.000 1.130 85 F CB 0.874 39.853 39.000 -0.035 0.000 1.129 85 F HN -0.236 nan 8.300 nan 0.000 0.500 86 G N 2.638 111.513 108.800 0.125 0.000 2.544 86 G HA2 0.042 3.999 3.960 -0.006 0.000 0.242 86 G HA3 0.042 3.999 3.960 -0.006 0.000 0.242 86 G C 0.807 175.866 174.900 0.264 0.000 1.247 86 G CA -0.410 44.793 45.100 0.171 0.000 0.840 86 G HN 0.650 nan 8.290 nan 0.000 0.578 87 E N 0.830 121.139 120.200 0.183 0.000 2.065 87 E HA -0.233 4.113 4.350 -0.006 0.000 0.201 87 E C 2.942 179.590 176.600 0.080 0.000 1.016 87 E CA 1.855 58.322 56.400 0.113 0.000 0.818 87 E CB -0.558 29.183 29.700 0.068 0.000 0.749 87 E HN 0.593 nan 8.360 nan 0.000 0.453 88 S N -0.329 115.437 115.700 0.110 0.000 2.368 88 S HA -0.177 4.289 4.470 -0.006 0.000 0.225 88 S C 2.018 176.553 174.600 -0.108 0.000 1.030 88 S CA 1.163 59.342 58.200 -0.034 0.000 0.999 88 S CB -0.872 62.282 63.200 -0.077 0.000 0.844 88 S HN 0.288 nan 8.310 nan 0.000 0.459 89 W N 2.207 123.487 121.300 -0.034 0.000 2.381 89 W HA 0.205 4.861 4.660 -0.006 0.000 0.301 89 W C 2.720 179.194 176.519 -0.074 0.000 1.205 89 W CA 0.725 58.060 57.345 -0.016 0.000 1.285 89 W CB -0.370 29.152 29.460 0.103 0.000 1.133 89 W HN 0.237 nan 8.180 nan 0.000 0.521 90 K N 1.570 122.068 120.400 0.163 0.000 2.057 90 K HA -0.247 4.069 4.320 -0.006 0.000 0.207 90 K C 2.011 178.441 176.600 -0.283 0.000 1.049 90 K CA 1.706 57.913 56.287 -0.134 0.000 0.931 90 K CB -0.428 32.055 32.500 -0.028 0.000 0.714 90 K HN 0.140 nan 8.250 nan 0.000 0.440 91 K N -0.509 119.727 120.400 -0.273 0.000 2.280 91 K HA -0.159 4.157 4.320 -0.006 0.000 0.202 91 K C 1.190 177.408 176.600 -0.638 0.000 1.047 91 K CA 1.288 57.312 56.287 -0.439 0.000 0.942 91 K CB 0.032 32.242 32.500 -0.484 0.000 0.739 91 K HN 0.313 nan 8.250 nan 0.000 0.457 92 H N -0.929 117.936 119.070 -0.343 0.000 2.827 92 H HA 0.162 4.715 4.556 -0.004 0.000 0.269 92 H C 1.178 176.279 175.328 -0.379 0.000 1.031 92 H CA 0.299 56.075 56.048 -0.453 0.000 1.202 92 H CB 0.737 29.895 29.762 -1.007 0.000 1.511 92 H HN 0.147 nan 8.280 nan 0.000 0.517 93 L N 0.241 121.298 121.223 -0.278 0.000 2.781 93 L HA 0.046 4.382 4.340 -0.006 0.000 0.245 93 L C 2.192 178.644 176.870 -0.696 0.000 1.118 93 L CA 0.370 55.042 54.840 -0.279 0.000 0.918 93 L CB 0.273 42.323 42.059 -0.015 0.000 1.246 93 L HN 0.048 nan 8.230 nan 0.000 0.526 94 S N 0.329 115.434 115.700 -0.991 0.000 2.420 94 S HA -0.179 4.287 4.470 -0.006 0.000 0.237 94 S C 2.029 176.039 174.600 -0.983 0.000 1.023 94 S CA 1.279 58.503 58.200 -1.627 0.000 0.991 94 S CB -0.963 61.724 63.200 -0.855 0.000 0.792 94 S HN 0.452 nan 8.310 nan 0.000 0.488 95 G N 1.593 110.095 108.800 -0.497 0.000 2.479 95 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.220 95 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.220 95 G C 1.444 176.247 174.900 -0.162 0.000 1.115 95 G CA 0.688 45.646 45.100 -0.237 0.000 0.757 95 G HN 0.516 nan 8.290 nan 0.000 0.560 96 E N 0.462 120.530 120.200 -0.220 0.000 2.208 96 E HA 0.004 4.350 4.350 -0.006 0.000 0.193 96 E C 2.142 178.648 176.600 -0.157 0.000 0.988 96 E CA 0.088 56.472 56.400 -0.028 0.000 0.828 96 E CB -0.424 29.399 29.700 0.205 0.000 0.763 96 E HN 0.671 nan 8.360 nan 0.000 0.478 97 F N 0.706 120.382 119.950 -0.457 0.000 2.120 97 F HA -0.170 4.354 4.527 -0.004 0.000 0.300 97 F C 2.318 178.051 175.800 -0.111 0.000 1.095 97 F CA 0.734 58.469 58.000 -0.442 0.000 1.249 97 F CB -0.262 38.543 39.000 -0.326 0.000 0.995 97 F HN 0.160 nan 8.300 nan 0.000 0.480 98 G N 0.139 109.006 108.800 0.111 0.000 2.880 98 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.209 98 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.209 98 G C 0.381 175.329 174.900 0.081 0.000 1.157 98 G CA -0.279 44.874 45.100 0.087 0.000 0.779 98 G HN 0.149 nan 8.290 nan 0.000 0.539 99 K N 0.865 121.318 120.400 0.087 0.000 2.350 99 K HA 0.169 4.485 4.320 -0.006 0.000 0.279 99 K C -1.639 175.009 176.600 0.080 0.000 1.027 99 K CA -1.495 54.865 56.287 0.122 0.000 0.969 99 K CB 1.372 34.020 32.500 0.246 0.000 0.954 99 K HN -0.150 nan 8.250 nan 0.000 0.474 100 P HA -0.236 nan 4.420 nan 0.000 0.216 100 P C 0.999 178.337 177.300 0.062 0.000 1.154 100 P CA 1.389 64.538 63.100 0.082 0.000 0.865 100 P CB -0.072 31.688 31.700 0.101 0.000 0.789 101 Y N -2.305 118.062 120.300 0.112 0.000 2.274 101 Y HA -0.125 4.421 4.550 -0.008 0.000 0.290 101 Y C 2.030 177.987 175.900 0.094 0.000 1.145 101 Y CA 0.823 58.976 58.100 0.089 0.000 1.203 101 Y CB -1.481 37.045 38.460 0.109 0.000 0.984 101 Y HN -0.116 nan 8.280 nan 0.000 0.533 102 F N 0.627 119.949 119.950 -1.046 0.000 2.187 102 F HA 0.009 4.535 4.527 -0.001 0.000 0.295 102 F C 2.029 177.618 175.800 -0.351 0.000 1.091 102 F CA 1.136 58.670 58.000 -0.777 0.000 1.308 102 F CB -0.300 38.309 39.000 -0.653 0.000 1.030 102 F HN 0.039 nan 8.300 nan 0.000 0.487 103 I N 0.247 120.756 120.570 -0.102 0.000 2.286 103 I HA -0.312 3.855 4.170 -0.006 0.000 0.248 103 I C 2.249 178.276 176.117 -0.150 0.000 1.115 103 I CA 1.403 62.650 61.300 -0.089 0.000 1.392 103 I CB -0.421 37.574 38.000 -0.007 0.000 1.065 103 I HN 0.069 nan 8.210 nan 0.000 0.418 104 K N 0.225 120.548 120.400 -0.129 0.000 2.057 104 K HA -0.174 4.142 4.320 -0.006 0.000 0.206 104 K C 2.095 178.601 176.600 -0.157 0.000 1.050 104 K CA 1.145 57.373 56.287 -0.098 0.000 0.935 104 K CB -0.301 32.172 32.500 -0.045 0.000 0.715 104 K HN 0.129 nan 8.250 nan 0.000 0.439 105 L N 1.250 122.300 121.223 -0.288 0.000 1.970 105 L HA -0.205 4.131 4.340 -0.006 0.000 0.212 105 L C 2.093 178.707 176.870 -0.427 0.000 1.071 105 L CA 1.844 56.434 54.840 -0.416 0.000 0.751 105 L CB -0.425 41.225 42.059 -0.682 0.000 0.889 105 L HN 0.141 nan 8.230 nan 0.000 0.432 106 M N -0.325 118.919 119.600 -0.593 0.000 2.267 106 M HA -0.084 4.393 4.480 -0.006 0.000 0.263 106 M C 2.248 178.425 176.300 -0.206 0.000 1.063 106 M CA 1.457 56.499 55.300 -0.430 0.000 1.090 106 M CB -2.210 30.102 32.600 -0.479 0.000 1.392 106 M HN 0.491 nan 8.290 nan 0.000 0.422 107 G N -0.689 108.018 108.800 -0.154 0.000 2.402 107 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.216 107 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.216 107 G C 1.435 176.319 174.900 -0.027 0.000 1.162 107 G CA 0.301 45.359 45.100 -0.070 0.000 0.777 107 G HN 0.412 nan 8.290 nan 0.000 0.539 108 F N 1.668 121.519 119.950 -0.166 0.000 2.102 108 F HA -0.092 4.431 4.527 -0.007 0.000 0.298 108 F C 2.613 178.327 175.800 -0.144 0.000 1.105 108 F CA 1.495 59.403 58.000 -0.153 0.000 1.239 108 F CB -0.467 38.406 39.000 -0.213 0.000 0.991 108 F HN -0.004 nan 8.300 nan 0.000 0.474 109 V N 0.890 120.601 119.914 -0.339 0.000 2.392 109 V HA -0.303 3.813 4.120 -0.006 0.000 0.249 109 V C 2.796 178.759 176.094 -0.219 0.000 1.059 109 V CA 1.784 63.880 62.300 -0.340 0.000 1.051 109 V CB -1.757 30.031 31.823 -0.058 0.000 0.658 109 V HN 0.525 nan 8.190 nan 0.000 0.455 110 A N -0.124 122.608 122.820 -0.146 0.000 1.898 110 A HA -0.228 4.088 4.320 -0.006 0.000 0.216 110 A C 2.212 179.736 177.584 -0.100 0.000 1.181 110 A CA 1.952 53.935 52.037 -0.091 0.000 0.620 110 A CB -0.449 18.513 19.000 -0.063 0.000 0.819 110 A HN 0.525 nan 8.150 nan 0.000 0.442 111 E N 0.198 120.334 120.200 -0.108 0.000 2.072 111 E HA -0.137 4.210 4.350 -0.006 0.000 0.191 111 E C 1.967 178.573 176.600 0.010 0.000 0.985 111 E CA 1.339 57.723 56.400 -0.028 0.000 0.801 111 E CB -0.194 29.518 29.700 0.020 0.000 0.750 111 E HN 0.552 nan 8.360 nan 0.000 0.452 112 E N 0.319 120.424 120.200 -0.159 0.000 2.051 112 E HA -0.168 4.178 4.350 -0.006 0.000 0.192 112 E C 2.193 178.825 176.600 0.054 0.000 0.991 112 E CA 0.917 57.294 56.400 -0.038 0.000 0.799 112 E CB -0.228 29.268 29.700 -0.340 0.000 0.748 112 E HN 0.269 nan 8.360 nan 0.000 0.449 113 R N 0.661 121.131 120.500 -0.050 0.000 2.193 113 R HA -0.087 4.249 4.340 -0.006 0.000 0.229 113 R C 2.185 178.420 176.300 -0.108 0.000 1.110 113 R CA 0.873 56.941 56.100 -0.053 0.000 0.988 113 R CB -0.001 30.267 30.300 -0.053 0.000 0.871 113 R HN 0.091 nan 8.270 nan 0.000 0.458 114 K N -0.896 119.385 120.400 -0.198 0.000 2.243 114 K HA -0.022 4.294 4.320 -0.006 0.000 0.201 114 K C 1.299 177.548 176.600 -0.585 0.000 1.051 114 K CA 0.727 56.781 56.287 -0.388 0.000 0.970 114 K CB 0.233 32.420 32.500 -0.522 0.000 0.755 114 K HN 0.365 nan 8.250 nan 0.000 0.465 115 H N -1.700 117.275 119.070 -0.158 0.000 2.750 115 H HA 0.165 4.717 4.556 -0.006 0.000 0.263 115 H C -0.048 174.916 175.328 -0.607 0.000 0.964 115 H CA 0.407 56.223 56.048 -0.388 0.000 1.205 115 H CB 0.597 30.061 29.762 -0.495 0.000 1.454 115 H HN 0.023 nan 8.280 nan 0.000 0.503 116 Y N -0.326 119.979 120.300 0.009 0.000 2.715 116 Y HA 0.313 4.859 4.550 -0.007 0.000 0.331 116 Y C 0.174 176.013 175.900 -0.101 0.000 1.197 116 Y CA -1.075 57.010 58.100 -0.025 0.000 1.079 116 Y CB 1.003 39.453 38.460 -0.017 0.000 1.298 116 Y HN -0.312 nan 8.280 nan 0.000 0.477 117 T N 2.102 116.677 114.554 0.034 0.000 2.767 117 T HA 0.560 4.907 4.350 -0.006 0.000 0.288 117 T C -0.788 173.669 174.700 -0.406 0.000 0.963 117 T CA -0.483 61.500 62.100 -0.194 0.000 1.019 117 T CB 0.547 69.275 68.868 -0.233 0.000 0.923 117 T HN 0.304 nan 8.240 nan 0.000 0.468 118 V N 4.264 123.934 119.914 -0.406 0.000 2.555 118 V HA 0.503 4.620 4.120 -0.006 0.000 0.302 118 V C -1.174 174.635 176.094 -0.474 0.000 1.038 118 V CA -0.922 61.145 62.300 -0.390 0.000 0.887 118 V CB 1.326 33.094 31.823 -0.091 0.000 0.991 118 V HN 0.751 nan 8.190 nan 0.000 0.434 119 Y N 5.237 125.488 120.300 -0.082 0.000 2.429 119 Y HA 0.620 5.166 4.550 -0.006 0.000 0.342 119 Y C -2.199 173.623 175.900 -0.129 0.000 1.004 119 Y CA -2.915 55.128 58.100 -0.096 0.000 1.075 119 Y CB 1.835 40.239 38.460 -0.093 0.000 1.214 119 Y HN 0.409 nan 8.280 nan 0.000 0.455 120 P HA 0.324 nan 4.420 nan 0.000 0.281 120 P C -2.758 174.515 177.300 -0.046 0.000 1.281 120 P CA -2.105 61.005 63.100 0.016 0.000 0.811 120 P CB 0.967 32.604 31.700 -0.105 0.000 1.154 121 P HA 0.036 nan 4.420 nan 0.000 0.269 121 P C -1.800 175.394 177.300 -0.176 0.000 1.211 121 P CA -0.495 62.560 63.100 -0.075 0.000 0.781 121 P CB -0.984 30.675 31.700 -0.067 0.000 0.877 122 P HA -0.258 nan 4.420 nan 0.000 0.216 122 P C 1.341 178.402 177.300 -0.398 0.000 1.167 122 P CA 1.810 64.891 63.100 -0.030 0.000 0.914 122 P CB -0.661 31.143 31.700 0.174 0.000 0.793 123 H N -0.956 117.747 119.070 -0.612 0.000 2.561 123 H HA 0.009 4.561 4.556 -0.007 0.000 0.278 123 H C 1.061 175.939 175.328 -0.749 0.000 1.014 123 H CA 0.989 56.275 56.048 -1.270 0.000 1.211 123 H CB -0.759 28.676 29.762 -0.545 0.000 1.365 123 H HN 0.313 nan 8.280 nan 0.000 0.594 124 Q N 0.264 119.543 119.800 -0.868 0.000 2.217 124 Q HA 0.173 4.509 4.340 -0.006 0.000 0.217 124 Q C 1.885 177.630 176.000 -0.426 0.000 0.844 124 Q CA -0.053 55.404 55.803 -0.576 0.000 0.957 124 Q CB 1.127 29.553 28.738 -0.520 0.000 1.127 124 Q HN 0.201 nan 8.270 nan 0.000 0.503 125 V N -0.083 119.547 119.914 -0.472 0.000 2.515 125 V HA -0.165 3.951 4.120 -0.006 0.000 0.250 125 V C 0.906 176.566 176.094 -0.722 0.000 1.058 125 V CA 1.686 63.638 62.300 -0.580 0.000 1.064 125 V CB -0.207 31.218 31.823 -0.664 0.000 0.675 125 V HN 0.320 nan 8.190 nan 0.000 0.461 126 F N -0.679 119.036 119.950 -0.392 0.000 2.772 126 F HA 0.198 4.724 4.527 -0.002 0.000 0.302 126 F C 1.816 177.063 175.800 -0.922 0.000 1.136 126 F CA -0.118 57.374 58.000 -0.845 0.000 1.322 126 F CB -0.366 37.967 39.000 -1.111 0.000 0.967 126 F HN -0.078 nan 8.300 nan 0.000 0.513 127 T N 0.482 114.780 114.554 -0.427 0.000 2.778 127 T HA -0.232 4.114 4.350 -0.006 0.000 0.269 127 T C 1.870 176.362 174.700 -0.347 0.000 1.050 127 T CA 1.675 63.593 62.100 -0.303 0.000 1.137 127 T CB -0.319 68.434 68.868 -0.191 0.000 0.860 127 T HN 0.658 nan 8.240 nan 0.000 0.468 128 W N 2.618 123.737 121.300 -0.302 0.000 2.632 128 W HA -0.027 4.629 4.660 -0.007 0.000 0.248 128 W C 1.172 177.292 176.519 -0.665 0.000 1.259 128 W CA 1.209 58.334 57.345 -0.366 0.000 1.288 128 W CB -1.617 27.655 29.460 -0.314 0.000 1.136 128 W HN 0.380 nan 8.180 nan 0.000 0.640 129 T N -2.578 111.260 114.554 -1.194 0.000 3.023 129 T HA 0.101 4.447 4.350 -0.006 0.000 0.253 129 T C 1.439 175.711 174.700 -0.713 0.000 1.038 129 T CA 0.143 61.306 62.100 -1.563 0.000 0.962 129 T CB -0.112 68.003 68.868 -1.255 0.000 1.018 129 T HN 0.233 nan 8.240 nan 0.000 0.521 130 Q N -0.010 119.548 119.800 -0.404 0.000 2.392 130 Q HA 0.282 4.619 4.340 -0.006 0.000 0.203 130 Q C 1.418 177.402 176.000 -0.027 0.000 0.917 130 Q CA 0.157 55.876 55.803 -0.139 0.000 0.939 130 Q CB 0.050 28.725 28.738 -0.105 0.000 1.063 130 Q HN 0.383 nan 8.270 nan 0.000 0.516 131 M N -0.231 119.357 119.600 -0.021 0.000 2.435 131 M HA 0.077 4.553 4.480 -0.006 0.000 0.265 131 M C 1.096 177.478 176.300 0.136 0.000 1.104 131 M CA 0.382 55.723 55.300 0.069 0.000 1.140 131 M CB -0.412 32.235 32.600 0.078 0.000 1.372 131 M HN 0.255 nan 8.290 nan 0.000 0.456 132 C N -2.780 116.651 119.300 0.219 0.000 3.292 132 C HA 0.505 4.961 4.460 -0.006 0.000 0.338 132 C C -0.517 174.725 174.990 0.420 0.000 1.323 132 C CA -1.842 57.332 59.018 0.261 0.000 1.232 132 C CB 1.078 28.955 27.740 0.228 0.000 1.517 132 C HN 0.406 nan 8.230 nan 0.000 0.470 133 D N 0.375 120.939 120.400 0.274 0.000 2.443 133 D HA 0.059 4.695 4.640 -0.006 0.000 0.239 133 D C 1.013 177.352 176.300 0.065 0.000 1.136 133 D CA 0.198 54.310 54.000 0.187 0.000 0.879 133 D CB 0.964 41.816 40.800 0.088 0.000 1.195 133 D HN 0.715 nan 8.370 nan 0.000 0.443 134 I N 3.141 123.464 120.570 -0.412 0.000 2.454 134 I HA -0.213 3.954 4.170 -0.006 0.000 0.254 134 I C 1.873 177.799 176.117 -0.319 0.000 1.156 134 I CA 0.967 61.703 61.300 -0.941 0.000 1.433 134 I CB 0.164 37.109 38.000 -1.758 0.000 1.082 134 I HN 0.208 nan 8.210 nan 0.000 0.432 135 K N 0.468 120.794 120.400 -0.123 0.000 2.525 135 K HA -0.046 4.270 4.320 -0.006 0.000 0.192 135 K C 0.541 177.166 176.600 0.042 0.000 1.029 135 K CA 0.618 56.928 56.287 0.039 0.000 1.029 135 K CB -0.125 32.416 32.500 0.068 0.000 0.814 135 K HN 0.398 nan 8.250 nan 0.000 0.503 136 D N -0.115 120.310 120.400 0.042 0.000 2.369 136 D HA 0.013 4.649 4.640 -0.006 0.000 0.211 136 D C 0.151 176.497 176.300 0.078 0.000 1.077 136 D CA -0.032 54.007 54.000 0.064 0.000 0.842 136 D CB 0.504 41.352 40.800 0.081 0.000 0.947 136 D HN -0.218 nan 8.370 nan 0.000 0.509 137 V N 1.061 121.029 119.914 0.089 0.000 2.740 137 V HA 0.009 4.125 4.120 -0.006 0.000 0.303 137 V C 1.272 177.382 176.094 0.027 0.000 1.054 137 V CA 0.775 63.135 62.300 0.099 0.000 1.106 137 V CB 1.485 33.392 31.823 0.141 0.000 0.957 137 V HN 0.001 nan 8.190 nan 0.000 0.486 138 K N 2.331 122.728 120.400 -0.005 0.000 2.548 138 K HA 0.350 4.666 4.320 -0.006 0.000 0.209 138 K C -0.650 175.899 176.600 -0.085 0.000 1.420 138 K CA 0.119 56.386 56.287 -0.033 0.000 0.985 138 K CB 1.318 33.806 32.500 -0.020 0.000 1.249 138 K HN 0.464 nan 8.250 nan 0.000 0.557 139 V N 1.460 121.315 119.914 -0.097 0.000 2.876 139 V HA 0.440 4.556 4.120 -0.006 0.000 0.312 139 V C -1.084 174.913 176.094 -0.162 0.000 1.085 139 V CA -0.988 61.234 62.300 -0.129 0.000 0.945 139 V CB 2.450 34.250 31.823 -0.038 0.000 1.017 139 V HN -0.240 nan 8.190 nan 0.000 0.428 140 V N 4.615 124.375 119.914 -0.258 0.000 2.447 140 V HA 0.488 4.604 4.120 -0.006 0.000 0.292 140 V C -0.443 175.561 176.094 -0.150 0.000 1.021 140 V CA -0.265 61.917 62.300 -0.197 0.000 0.850 140 V CB 1.627 33.251 31.823 -0.332 0.000 1.005 140 V HN 0.684 nan 8.190 nan 0.000 0.426 141 I N 5.660 126.147 120.570 -0.138 0.000 2.315 141 I HA 0.348 4.514 4.170 -0.006 0.000 0.291 141 I C -0.729 175.263 176.117 -0.208 0.000 1.006 141 I CA -0.485 60.618 61.300 -0.328 0.000 1.265 141 I CB 1.431 39.221 38.000 -0.350 0.000 1.387 141 I HN 0.266 nan 8.210 nan 0.000 0.475 142 L N 6.379 127.467 121.223 -0.226 0.000 2.305 142 L HA 0.627 4.963 4.340 -0.006 0.000 0.284 142 L C 0.370 177.250 176.870 0.016 0.000 1.013 142 L CA 0.117 54.909 54.840 -0.081 0.000 0.819 142 L CB 1.061 43.117 42.059 -0.005 0.000 1.227 142 L HN 0.663 nan 8.230 nan 0.000 0.417 143 G N 2.429 111.226 108.800 -0.004 0.000 2.795 143 G HA2 0.318 4.275 3.960 -0.006 0.000 0.267 143 G HA3 0.318 4.275 3.960 -0.006 0.000 0.267 143 G C 0.180 175.110 174.900 0.051 0.000 1.362 143 G CA -0.045 45.089 45.100 0.057 0.000 1.048 143 G HN 0.617 nan 8.290 nan 0.000 0.547 144 Q N -1.359 118.494 119.800 0.088 0.000 2.141 144 Q HA 0.121 4.458 4.340 -0.006 0.000 0.194 144 Q C -0.160 175.773 176.000 -0.113 0.000 0.975 144 Q CA 1.207 57.037 55.803 0.044 0.000 0.834 144 Q CB 0.250 29.019 28.738 0.053 0.000 0.916 144 Q HN 0.695 nan 8.270 nan 0.000 0.484 145 D N -1.170 119.120 120.400 -0.183 0.000 2.671 145 D HA 0.303 4.939 4.640 -0.006 0.000 0.273 145 D C -2.887 173.238 176.300 -0.293 0.000 1.264 145 D CA -1.745 52.115 54.000 -0.233 0.000 0.788 145 D CB 0.826 41.518 40.800 -0.181 0.000 1.324 145 D HN -0.087 nan 8.370 nan 0.000 0.424 146 P HA 0.137 nan 4.420 nan 0.000 0.270 146 P C -0.558 176.631 177.300 -0.184 0.000 1.223 146 P CA -0.028 62.897 63.100 -0.292 0.000 0.785 146 P CB 0.049 31.630 31.700 -0.198 0.000 0.923 147 Y N 1.277 121.461 120.300 -0.193 0.000 2.610 147 Y HA -0.023 4.524 4.550 -0.006 0.000 0.332 147 Y C 2.040 177.793 175.900 -0.245 0.000 1.201 147 Y CA 0.678 58.623 58.100 -0.258 0.000 1.465 147 Y CB -0.177 38.125 38.460 -0.263 0.000 1.283 147 Y HN 0.504 nan 8.280 nan 0.000 0.563 148 H N 0.760 119.861 119.070 0.051 0.000 2.505 148 H HA 0.386 4.938 4.556 -0.006 0.000 0.286 148 H C 0.440 175.698 175.328 -0.117 0.000 1.072 148 H CA 0.152 56.223 56.048 0.038 0.000 1.141 148 H CB -0.056 29.723 29.762 0.028 0.000 1.550 148 H HN 0.678 nan 8.280 nan 0.000 0.547 149 G N 2.098 110.661 108.800 -0.396 0.000 2.437 149 G HA2 0.355 4.312 3.960 -0.006 0.000 0.319 149 G HA3 0.355 4.312 3.960 -0.006 0.000 0.319 149 G C -2.670 171.847 174.900 -0.638 0.000 1.158 149 G CA -1.761 43.129 45.100 -0.351 0.000 0.899 149 G HN 0.012 nan 8.290 nan 0.000 0.502 150 P HA -0.022 nan 4.420 nan 0.000 0.261 150 P C 0.255 177.346 177.300 -0.347 0.000 1.183 150 P CA 0.110 63.005 63.100 -0.342 0.000 0.761 150 P CB 0.452 32.132 31.700 -0.034 0.000 0.785 151 N N 2.381 120.860 118.700 -0.368 0.000 2.698 151 N HA -0.255 4.482 4.740 -0.006 0.000 0.258 151 N C -0.025 175.361 175.510 -0.206 0.000 0.978 151 N CA 1.129 54.047 53.050 -0.220 0.000 0.777 151 N CB -1.705 36.732 38.487 -0.083 0.000 0.907 151 N HN 0.586 nan 8.380 nan 0.000 0.543 152 Q N -0.067 119.566 119.800 -0.279 0.000 2.385 152 Q HA 0.349 4.685 4.340 -0.006 0.000 0.195 152 Q C 0.884 176.901 176.000 0.028 0.000 0.977 152 Q CA 0.659 56.354 55.803 -0.179 0.000 0.856 152 Q CB 0.138 28.677 28.738 -0.331 0.000 0.986 152 Q HN 0.593 nan 8.270 nan 0.000 0.558 153 A N 1.554 124.391 122.820 0.029 0.000 2.531 153 A HA 0.056 4.373 4.320 -0.006 0.000 0.236 153 A C -0.106 177.521 177.584 0.071 0.000 1.062 153 A CA 0.765 52.839 52.037 0.063 0.000 0.760 153 A CB -0.303 18.683 19.000 -0.024 0.000 0.995 153 A HN 0.690 nan 8.150 nan 0.000 0.501 154 H N -0.553 118.467 119.070 -0.082 0.000 3.234 154 H HA 0.464 5.017 4.556 -0.006 0.000 0.253 154 H C 0.682 175.930 175.328 -0.134 0.000 1.171 154 H CA 0.363 56.340 56.048 -0.119 0.000 0.990 154 H CB -0.141 29.568 29.762 -0.087 0.000 2.344 154 H HN 1.565 nan 8.280 nan 0.000 0.713 155 G N 0.634 109.232 108.800 -0.336 0.000 2.254 155 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.225 155 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.225 155 G C -0.125 174.641 174.900 -0.223 0.000 1.003 155 G CA 0.056 44.999 45.100 -0.261 0.000 0.622 155 G HN 0.323 nan 8.290 nan 0.000 0.507 156 L N 2.083 123.032 121.223 -0.456 0.000 2.296 156 L HA 0.493 4.830 4.340 -0.006 0.000 0.286 156 L C 1.600 178.311 176.870 -0.265 0.000 1.023 156 L CA -0.919 53.757 54.840 -0.274 0.000 0.812 156 L CB 1.469 43.376 42.059 -0.254 0.000 1.223 156 L HN 0.533 nan 8.230 nan 0.000 0.421 157 C N 1.642 120.802 119.300 -0.233 0.000 2.596 157 C HA 0.211 4.668 4.460 -0.006 0.000 0.414 157 C C 1.192 176.065 174.990 -0.194 0.000 1.396 157 C CA -0.346 58.431 59.018 -0.402 0.000 1.698 157 C CB -1.339 26.139 27.740 -0.438 0.000 2.572 157 C HN 0.961 nan 8.230 nan 0.000 0.604 158 F N 0.676 120.464 119.950 -0.270 0.000 2.705 158 F HA -0.216 4.307 4.527 -0.006 0.000 0.413 158 F C 1.333 177.216 175.800 0.139 0.000 0.588 158 F CA 1.340 59.262 58.000 -0.131 0.000 1.187 158 F CB -1.742 37.280 39.000 0.036 0.000 1.737 158 F HN 0.915 nan 8.300 nan 0.000 0.285 159 S N 0.431 116.259 115.700 0.214 0.000 2.586 159 S HA 0.692 5.158 4.470 -0.006 0.000 0.274 159 S C -0.311 174.520 174.600 0.386 0.000 1.281 159 S CA 0.123 58.473 58.200 0.250 0.000 1.035 159 S CB 1.396 64.717 63.200 0.203 0.000 0.962 159 S HN 0.703 nan 8.310 nan 0.000 0.512 160 V N 2.777 122.853 119.914 0.270 0.000 2.686 160 V HA 0.581 4.697 4.120 -0.006 0.000 0.306 160 V C -0.733 175.357 176.094 -0.006 0.000 1.065 160 V CA -1.018 61.365 62.300 0.139 0.000 0.894 160 V CB 1.254 33.080 31.823 0.004 0.000 1.004 160 V HN 0.897 nan 8.190 nan 0.000 0.424 161 Q N 2.477 122.154 119.800 -0.205 0.000 2.354 161 Q HA 0.468 4.804 4.340 -0.006 0.000 0.244 161 Q C -0.074 175.860 176.000 -0.109 0.000 0.969 161 Q CA -0.541 55.113 55.803 -0.247 0.000 0.885 161 Q CB 1.244 29.753 28.738 -0.382 0.000 1.241 161 Q HN 0.700 nan 8.270 nan 0.000 0.461 162 R N 2.026 122.473 120.500 -0.088 0.000 2.679 162 R HA 0.023 4.360 4.340 -0.006 0.000 0.268 162 R C -1.477 174.787 176.300 -0.060 0.000 1.044 162 R CA -0.767 55.301 56.100 -0.053 0.000 1.105 162 R CB -0.005 30.251 30.300 -0.073 0.000 0.989 162 R HN 0.509 nan 8.270 nan 0.000 0.447 163 P HA 0.067 nan 4.420 nan 0.000 0.258 163 P C -0.406 176.885 177.300 -0.014 0.000 1.416 163 P CA 0.057 63.145 63.100 -0.019 0.000 0.927 163 P CB 0.400 32.088 31.700 -0.019 0.000 1.444 164 V N 4.521 124.417 119.914 -0.030 0.000 2.529 164 V HA 0.090 4.207 4.120 -0.006 0.000 0.292 164 V C -1.610 174.475 176.094 -0.014 0.000 1.028 164 V CA -1.110 61.165 62.300 -0.042 0.000 1.074 164 V CB -0.011 31.766 31.823 -0.077 0.000 0.958 164 V HN 0.202 nan 8.190 nan 0.000 0.481 165 P HA 0.260 nan 4.420 nan 0.000 0.275 165 P C -2.741 174.556 177.300 -0.004 0.000 1.228 165 P CA -1.872 61.240 63.100 0.021 0.000 0.786 165 P CB 0.222 31.928 31.700 0.010 0.000 0.927 166 P HA 0.107 nan 4.420 nan 0.000 0.261 166 P C -2.223 175.034 177.300 -0.071 0.000 1.183 166 P CA -0.145 62.959 63.100 0.006 0.000 0.761 166 P CB -0.914 30.851 31.700 0.109 0.000 0.785 167 P HA 0.124 nan 4.420 nan 0.000 0.274 167 P C -1.810 175.436 177.300 -0.090 0.000 1.256 167 P CA -1.328 61.621 63.100 -0.252 0.000 0.795 167 P CB -0.302 31.000 31.700 -0.664 0.000 1.038 168 P HA -0.221 nan 4.420 nan 0.000 0.216 168 P C 1.401 178.705 177.300 0.006 0.000 1.157 168 P CA 1.988 65.092 63.100 0.007 0.000 0.880 168 P CB -0.261 31.450 31.700 0.018 0.000 0.791 169 S N -0.719 115.017 115.700 0.060 0.000 2.365 169 S HA -0.189 4.277 4.470 -0.006 0.000 0.225 169 S C 1.788 176.323 174.600 -0.107 0.000 1.039 169 S CA 1.280 59.487 58.200 0.012 0.000 1.033 169 S CB -1.207 62.165 63.200 0.286 0.000 0.887 169 S HN 0.069 nan 8.310 nan 0.000 0.447 170 L N 2.058 123.272 121.223 -0.015 0.000 2.093 170 L HA -0.001 4.335 4.340 -0.006 0.000 0.208 170 L C 2.138 178.791 176.870 -0.361 0.000 1.085 170 L CA 1.715 56.422 54.840 -0.223 0.000 0.755 170 L CB -0.711 41.229 42.059 -0.198 0.000 0.904 170 L HN 0.100 nan 8.230 nan 0.000 0.435 171 E N -0.117 120.010 120.200 -0.121 0.000 2.153 171 E HA -0.179 4.167 4.350 -0.006 0.000 0.194 171 E C 1.863 178.535 176.600 0.120 0.000 0.988 171 E CA 0.903 57.340 56.400 0.061 0.000 0.811 171 E CB -0.291 29.491 29.700 0.137 0.000 0.746 171 E HN 0.582 nan 8.360 nan 0.000 0.466 172 N N 0.587 119.310 118.700 0.040 0.000 2.270 172 N HA -0.027 4.709 4.740 -0.006 0.000 0.181 172 N C 2.027 177.642 175.510 0.175 0.000 1.016 172 N CA 0.475 53.605 53.050 0.133 0.000 0.870 172 N CB -0.124 38.236 38.487 -0.211 0.000 0.979 172 N HN 0.225 nan 8.380 nan 0.000 0.431 173 I N 0.089 120.627 120.570 -0.053 0.000 2.252 173 I HA -0.273 3.894 4.170 -0.006 0.000 0.245 173 I C 1.726 177.885 176.117 0.070 0.000 1.102 173 I CA 0.990 62.328 61.300 0.063 0.000 1.385 173 I CB -0.284 37.678 38.000 -0.063 0.000 1.064 173 I HN 0.048 nan 8.210 nan 0.000 0.414 174 Y N 1.535 121.834 120.300 -0.001 0.000 2.181 174 Y HA -0.206 4.340 4.550 -0.006 0.000 0.288 174 Y C 2.526 178.454 175.900 0.047 0.000 1.146 174 Y CA 0.920 59.016 58.100 -0.006 0.000 1.164 174 Y CB -0.887 37.592 38.460 0.031 0.000 0.982 174 Y HN 0.121 nan 8.280 nan 0.000 0.515 175 K N -0.282 120.293 120.400 0.292 0.000 2.057 175 K HA -0.227 4.090 4.320 -0.006 0.000 0.207 175 K C 2.060 178.723 176.600 0.105 0.000 1.049 175 K CA 1.653 58.056 56.287 0.193 0.000 0.931 175 K CB -0.118 32.502 32.500 0.201 0.000 0.714 175 K HN 0.095 nan 8.250 nan 0.000 0.440 176 E N 1.379 121.693 120.200 0.190 0.000 2.072 176 E HA -0.109 4.238 4.350 -0.006 0.000 0.191 176 E C 1.809 178.318 176.600 -0.150 0.000 0.985 176 E CA 1.033 57.482 56.400 0.081 0.000 0.801 176 E CB -0.218 29.567 29.700 0.140 0.000 0.750 176 E HN 0.181 nan 8.360 nan 0.000 0.452 177 L N 0.029 121.005 121.223 -0.412 0.000 2.079 177 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 177 L C 2.401 179.098 176.870 -0.289 0.000 1.081 177 L CA 1.441 55.820 54.840 -0.768 0.000 0.752 177 L CB -0.268 40.896 42.059 -1.491 0.000 0.896 177 L HN 0.126 nan 8.230 nan 0.000 0.433 178 S N -1.047 114.649 115.700 -0.007 0.000 2.368 178 S HA -0.178 4.288 4.470 -0.006 0.000 0.225 178 S C 1.956 176.585 174.600 0.048 0.000 1.030 178 S CA 1.846 60.133 58.200 0.144 0.000 0.999 178 S CB -0.392 62.911 63.200 0.172 0.000 0.844 178 S HN 0.658 nan 8.310 nan 0.000 0.459 179 T N -0.588 113.962 114.554 -0.007 0.000 3.043 179 T HA 0.027 4.373 4.350 -0.006 0.000 0.263 179 T C 1.377 176.064 174.700 -0.022 0.000 1.094 179 T CA 1.123 63.211 62.100 -0.020 0.000 1.127 179 T CB -0.210 68.629 68.868 -0.049 0.000 0.905 179 T HN 0.206 nan 8.240 nan 0.000 0.490 180 D N 0.806 121.179 120.400 -0.044 0.000 2.162 180 D HA 0.049 4.685 4.640 -0.006 0.000 0.205 180 D C 0.286 176.579 176.300 -0.013 0.000 0.964 180 D CA 0.417 54.397 54.000 -0.034 0.000 0.847 180 D CB 0.029 40.810 40.800 -0.032 0.000 0.988 180 D HN 0.303 nan 8.370 nan 0.000 0.480 181 I N 1.875 122.434 120.570 -0.020 0.000 2.355 181 I HA 0.138 4.304 4.170 -0.006 0.000 0.288 181 I C 1.320 177.497 176.117 0.100 0.000 0.999 181 I CA -0.280 61.051 61.300 0.053 0.000 1.163 181 I CB 1.241 39.282 38.000 0.068 0.000 1.316 181 I HN 0.089 nan 8.210 nan 0.000 0.454 182 E N 4.536 124.786 120.200 0.083 0.000 2.065 182 E HA -0.246 4.101 4.350 -0.006 0.000 0.201 182 E C 0.678 177.330 176.600 0.087 0.000 1.016 182 E CA 1.935 58.378 56.400 0.072 0.000 0.818 182 E CB 0.385 30.118 29.700 0.056 0.000 0.749 182 E HN 0.561 nan 8.360 nan 0.000 0.453 183 D N -0.537 119.927 120.400 0.107 0.000 2.355 183 D HA -0.053 4.584 4.640 -0.006 0.000 0.218 183 D C 0.051 176.415 176.300 0.107 0.000 1.004 183 D CA 0.091 54.146 54.000 0.092 0.000 0.880 183 D CB -0.079 40.773 40.800 0.087 0.000 0.911 183 D HN 0.105 nan 8.370 nan 0.000 0.528 184 F N 1.624 121.590 119.950 0.027 0.000 2.484 184 F HA 0.179 4.702 4.527 -0.006 0.000 0.360 184 F C -0.108 175.684 175.800 -0.013 0.000 1.101 184 F CA -0.010 57.999 58.000 0.016 0.000 1.251 184 F CB 0.761 39.763 39.000 0.003 0.000 1.132 184 F HN -0.382 nan 8.300 nan 0.000 0.570 185 V N 6.003 125.421 119.914 -0.827 0.000 2.841 185 V HA 0.157 4.273 4.120 -0.006 0.000 0.310 185 V C -0.653 174.911 176.094 -0.883 0.000 1.090 185 V CA -0.924 61.055 62.300 -0.536 0.000 0.930 185 V CB 1.540 33.204 31.823 -0.266 0.000 1.014 185 V HN 0.728 nan 8.190 nan 0.000 0.425 186 H N 8.028 126.765 119.070 -0.555 0.000 3.216 186 H HA 0.018 4.571 4.556 -0.006 0.000 0.283 186 H C -1.420 173.572 175.328 -0.560 0.000 0.921 186 H CA -0.479 55.236 56.048 -0.556 0.000 1.419 186 H CB 1.285 30.910 29.762 -0.228 0.000 1.460 186 H HN 0.443 nan 8.280 nan 0.000 0.553 187 P HA -0.052 nan 4.420 nan 0.000 0.231 187 P C 0.830 178.077 177.300 -0.088 0.000 1.158 187 P CA 1.304 64.179 63.100 -0.376 0.000 0.763 187 P CB 0.235 31.552 31.700 -0.637 0.000 0.805 188 G N 0.556 109.463 108.800 0.178 0.000 2.148 188 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.254 188 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.254 188 G C 0.185 175.234 174.900 0.248 0.000 0.981 188 G CA 0.429 45.629 45.100 0.168 0.000 0.670 188 G HN 0.801 nan 8.290 nan 0.000 0.528 189 H N -3.978 115.212 119.070 0.200 0.000 2.932 189 H HA 0.560 5.112 4.556 -0.006 0.000 0.307 189 H C 0.564 176.018 175.328 0.210 0.000 1.391 189 H CA -0.313 55.827 56.048 0.152 0.000 1.130 189 H CB 1.240 31.043 29.762 0.068 0.000 1.836 189 H HN 0.627 nan 8.280 nan 0.000 0.522 190 G N -0.062 108.894 108.800 0.260 0.000 3.575 190 G HA2 0.014 3.970 3.960 -0.006 0.000 0.273 190 G HA3 0.014 3.970 3.960 -0.006 0.000 0.273 190 G C -0.314 174.694 174.900 0.180 0.000 1.053 190 G CA -0.068 45.133 45.100 0.169 0.000 0.803 190 G HN 0.566 nan 8.290 nan 0.000 0.528 191 D N 1.089 121.710 120.400 0.368 0.000 2.336 191 D HA 0.185 4.821 4.640 -0.006 0.000 0.249 191 D C 1.133 177.515 176.300 0.137 0.000 1.213 191 D CA -0.249 53.901 54.000 0.250 0.000 0.870 191 D CB 1.084 41.979 40.800 0.159 0.000 1.076 191 D HN 0.079 nan 8.370 nan 0.000 0.483 192 L N 2.662 123.896 121.223 0.019 0.000 2.685 192 L HA 0.075 4.412 4.340 -0.006 0.000 0.233 192 L C 2.018 178.873 176.870 -0.026 0.000 1.173 192 L CA -0.208 54.498 54.840 -0.225 0.000 0.961 192 L CB 0.004 41.834 42.059 -0.381 0.000 1.217 192 L HN 0.204 nan 8.230 nan 0.000 0.478 193 S N 0.948 116.698 115.700 0.084 0.000 2.419 193 S HA -0.156 4.310 4.470 -0.006 0.000 0.235 193 S C 2.180 176.859 174.600 0.131 0.000 1.019 193 S CA 1.436 59.707 58.200 0.119 0.000 0.982 193 S CB -0.287 62.980 63.200 0.112 0.000 0.789 193 S HN 0.676 nan 8.310 nan 0.000 0.490 194 G N 0.556 109.428 108.800 0.119 0.000 2.422 194 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.218 194 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.218 194 G C 1.009 176.084 174.900 0.293 0.000 1.146 194 G CA 0.741 45.947 45.100 0.176 0.000 0.769 194 G HN 0.468 nan 8.290 nan 0.000 0.547 195 W N 0.937 122.314 121.300 0.128 0.000 2.408 195 W HA 0.234 4.890 4.660 -0.007 0.000 0.311 195 W C 2.954 179.500 176.519 0.045 0.000 1.190 195 W CA 0.451 57.834 57.345 0.063 0.000 1.321 195 W CB -1.300 28.261 29.460 0.169 0.000 1.143 195 W HN 0.301 nan 8.180 nan 0.000 0.501 196 A N 0.720 123.747 122.820 0.344 0.000 1.917 196 A HA -0.253 4.063 4.320 -0.006 0.000 0.219 196 A C 2.002 179.692 177.584 0.176 0.000 1.182 196 A CA 2.263 54.437 52.037 0.228 0.000 0.633 196 A CB -0.799 18.309 19.000 0.179 0.000 0.819 196 A HN 0.335 nan 8.150 nan 0.000 0.448 197 K N -0.659 119.836 120.400 0.158 0.000 2.283 197 K HA -0.090 4.226 4.320 -0.006 0.000 0.202 197 K C 1.783 178.448 176.600 0.108 0.000 1.048 197 K CA 1.203 57.566 56.287 0.127 0.000 0.948 197 K CB -0.083 32.483 32.500 0.111 0.000 0.742 197 K HN 0.628 nan 8.250 nan 0.000 0.458 198 Q N -0.599 119.262 119.800 0.100 0.000 2.403 198 Q HA 0.053 4.390 4.340 -0.006 0.000 0.203 198 Q C 0.548 176.565 176.000 0.029 0.000 0.932 198 Q CA 0.458 56.287 55.803 0.043 0.000 0.945 198 Q CB 0.855 29.585 28.738 -0.013 0.000 1.045 198 Q HN 0.493 nan 8.270 nan 0.000 0.511 199 G N 0.219 109.065 108.800 0.077 0.000 2.143 199 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.175 199 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.175 199 G C -0.138 174.807 174.900 0.076 0.000 1.004 199 G CA -0.382 44.769 45.100 0.085 0.000 0.671 199 G HN 0.159 nan 8.290 nan 0.000 0.512 200 V N 1.858 121.825 119.914 0.089 0.000 2.348 200 V HA 0.558 4.674 4.120 -0.006 0.000 0.270 200 V C 0.636 176.830 176.094 0.167 0.000 1.037 200 V CA -0.769 61.588 62.300 0.095 0.000 0.872 200 V CB 1.327 33.211 31.823 0.101 0.000 1.002 200 V HN 0.469 nan 8.190 nan 0.000 0.464 201 L N 7.374 128.687 121.223 0.150 0.000 2.433 201 L HA 0.322 4.658 4.340 -0.006 0.000 0.275 201 L C -0.066 176.869 176.870 0.108 0.000 1.128 201 L CA 0.515 55.465 54.840 0.184 0.000 0.875 201 L CB 0.253 42.460 42.059 0.247 0.000 1.171 201 L HN 0.548 nan 8.230 nan 0.000 0.463 202 L N 6.906 128.195 121.223 0.110 0.000 2.475 202 L HA 0.325 4.661 4.340 -0.006 0.000 0.253 202 L C -0.368 176.441 176.870 -0.102 0.000 1.137 202 L CA -0.376 54.502 54.840 0.062 0.000 1.058 202 L CB 0.439 42.577 42.059 0.131 0.000 1.382 202 L HN 0.531 nan 8.230 nan 0.000 0.416 203 L N 1.945 123.053 121.223 -0.192 0.000 2.352 203 L HA 0.564 4.901 4.340 -0.006 0.000 0.269 203 L C -0.235 176.425 176.870 -0.351 0.000 1.034 203 L CA 0.006 54.595 54.840 -0.418 0.000 0.806 203 L CB 1.384 43.198 42.059 -0.408 0.000 1.244 203 L HN 0.321 nan 8.230 nan 0.000 0.447 204 N N 1.311 119.753 118.700 -0.429 0.000 2.292 204 N HA 0.454 5.190 4.740 -0.006 0.000 0.303 204 N C 0.308 175.670 175.510 -0.246 0.000 1.140 204 N CA 0.127 52.983 53.050 -0.324 0.000 0.788 204 N CB 2.077 40.331 38.487 -0.388 0.000 1.361 204 N HN 0.760 nan 8.380 nan 0.000 0.489 205 A N 0.953 123.703 122.820 -0.117 0.000 1.933 205 A HA 0.004 4.321 4.320 -0.006 0.000 0.218 205 A C 0.703 178.284 177.584 -0.006 0.000 1.175 205 A CA 1.277 53.302 52.037 -0.020 0.000 0.628 205 A CB 0.053 19.095 19.000 0.070 0.000 0.814 205 A HN 0.371 nan 8.150 nan 0.000 0.444 206 V N -0.009 119.841 119.914 -0.106 0.000 2.495 206 V HA 0.309 4.425 4.120 -0.006 0.000 0.298 206 V C 0.579 176.358 176.094 -0.524 0.000 1.031 206 V CA -0.426 61.779 62.300 -0.159 0.000 0.871 206 V CB 1.722 33.529 31.823 -0.027 0.000 0.988 206 V HN 0.412 nan 8.190 nan 0.000 0.432 207 L N 3.426 123.927 121.223 -1.205 0.000 2.607 207 L HA 0.236 4.572 4.340 -0.006 0.000 0.228 207 L C 0.752 177.102 176.870 -0.867 0.000 1.123 207 L CA 0.373 54.470 54.840 -1.239 0.000 0.890 207 L CB 0.187 41.295 42.059 -1.584 0.000 1.103 207 L HN 0.863 nan 8.230 nan 0.000 0.468 208 T N -3.242 110.990 114.554 -0.536 0.000 2.883 208 T HA 0.678 5.024 4.350 -0.006 0.000 0.301 208 T C -0.886 173.796 174.700 -0.031 0.000 1.158 208 T CA -0.761 61.310 62.100 -0.048 0.000 1.007 208 T CB 2.820 71.913 68.868 0.376 0.000 1.186 208 T HN -0.220 nan 8.240 nan 0.000 0.499 209 V N 0.495 120.287 119.914 -0.205 0.000 2.932 209 V HA 0.660 4.777 4.120 -0.006 0.000 0.307 209 V C -0.759 175.010 176.094 -0.543 0.000 1.147 209 V CA -1.121 60.917 62.300 -0.435 0.000 0.951 209 V CB 2.183 33.919 31.823 -0.145 0.000 1.031 209 V HN 1.150 nan 8.190 nan 0.000 0.426 210 R N 4.289 124.372 120.500 -0.694 0.000 2.438 210 R HA 0.684 5.020 4.340 -0.006 0.000 0.287 210 R C 0.315 176.457 176.300 -0.263 0.000 1.077 210 R CA 0.341 56.172 56.100 -0.448 0.000 1.034 210 R CB 1.193 31.247 30.300 -0.410 0.000 0.993 210 R HN 1.139 nan 8.270 nan 0.000 0.459 211 A N 3.490 126.144 122.820 -0.277 0.000 2.598 211 A HA -0.044 4.272 4.320 -0.006 0.000 0.239 211 A C 0.007 177.542 177.584 -0.082 0.000 1.032 211 A CA 1.084 53.012 52.037 -0.181 0.000 0.760 211 A CB -0.517 18.327 19.000 -0.260 0.000 0.946 211 A HN 1.188 nan 8.150 nan 0.000 0.512 212 H N -0.666 118.535 119.070 0.219 0.000 3.366 212 H HA -0.189 4.363 4.556 -0.006 0.000 0.233 212 H C -0.060 175.107 175.328 -0.268 0.000 1.102 212 H CA 1.653 57.749 56.048 0.081 0.000 1.184 212 H CB -1.528 28.280 29.762 0.076 0.000 1.216 212 H HN 0.803 nan 8.280 nan 0.000 0.317 213 Q N 0.372 120.010 119.800 -0.270 0.000 2.464 213 Q HA 0.653 4.989 4.340 -0.006 0.000 0.256 213 Q C -0.419 175.357 176.000 -0.372 0.000 1.020 213 Q CA 0.033 55.651 55.803 -0.308 0.000 0.716 213 Q CB 1.979 30.607 28.738 -0.183 0.000 1.230 213 Q HN 0.451 nan 8.270 nan 0.000 0.494 214 A N 2.399 124.909 122.820 -0.516 0.000 2.546 214 A HA 0.075 4.391 4.320 -0.006 0.000 0.243 214 A C 0.736 178.209 177.584 -0.185 0.000 1.063 214 A CA 0.178 52.054 52.037 -0.268 0.000 0.757 214 A CB 0.011 18.913 19.000 -0.165 0.000 0.991 214 A HN 0.881 nan 8.150 nan 0.000 0.503 215 N N 0.209 118.812 118.700 -0.162 0.000 2.741 215 N HA -0.206 4.530 4.740 -0.006 0.000 0.250 215 N C 1.156 176.599 175.510 -0.110 0.000 1.115 215 N CA 1.393 54.330 53.050 -0.189 0.000 0.724 215 N CB -1.473 36.820 38.487 -0.323 0.000 1.090 215 N HN 0.962 nan 8.380 nan 0.000 0.558 216 S N -1.974 113.666 115.700 -0.099 0.000 2.447 216 S HA -0.084 4.382 4.470 -0.006 0.000 0.233 216 S C 1.090 175.836 174.600 0.242 0.000 1.006 216 S CA 1.021 59.215 58.200 -0.010 0.000 0.957 216 S CB -0.273 62.865 63.200 -0.104 0.000 0.773 216 S HN 0.678 nan 8.310 nan 0.000 0.507 217 H N 1.805 120.935 119.070 0.101 0.000 2.507 217 H HA 0.258 4.810 4.556 -0.006 0.000 0.294 217 H C 0.150 175.594 175.328 0.193 0.000 1.064 217 H CA -0.680 55.519 56.048 0.251 0.000 1.138 217 H CB 0.203 30.218 29.762 0.422 0.000 1.515 217 H HN 0.576 nan 8.280 nan 0.000 0.547 218 K N 0.823 121.324 120.400 0.168 0.000 2.202 218 K HA 0.108 4.424 4.320 -0.006 0.000 0.264 218 K C -0.055 176.581 176.600 0.060 0.000 1.010 218 K CA -0.452 55.892 56.287 0.095 0.000 0.940 218 K CB 0.966 33.444 32.500 -0.038 0.000 0.983 218 K HN 0.170 nan 8.250 nan 0.000 0.475 219 E N 0.007 120.252 120.200 0.076 0.000 2.637 219 E HA -0.213 4.133 4.350 -0.006 0.000 0.265 219 E C 0.072 176.632 176.600 -0.067 0.000 1.073 219 E CA 0.249 56.664 56.400 0.024 0.000 0.778 219 E CB -0.604 29.105 29.700 0.016 0.000 1.362 219 E HN 0.546 nan 8.360 nan 0.000 0.413 220 R N -1.052 119.392 120.500 -0.093 0.000 2.404 220 R HA 0.196 4.532 4.340 -0.006 0.000 0.237 220 R C 1.501 177.703 176.300 -0.163 0.000 0.907 220 R CA 0.960 56.886 56.100 -0.290 0.000 1.063 220 R CB 1.416 31.363 30.300 -0.588 0.000 1.134 220 R HN 0.356 nan 8.270 nan 0.000 0.529 221 G N -0.754 108.049 108.800 0.005 0.000 2.485 221 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.181 221 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.181 221 G C 0.765 175.849 174.900 0.306 0.000 0.999 221 G CA -0.231 44.967 45.100 0.162 0.000 0.721 221 G HN 0.290 nan 8.290 nan 0.000 0.486 222 W N 1.200 122.659 121.300 0.265 0.000 2.358 222 W HA 0.160 4.816 4.660 -0.007 0.000 0.303 222 W C 2.421 179.134 176.519 0.324 0.000 1.208 222 W CA 1.397 58.938 57.345 0.326 0.000 1.274 222 W CB 0.111 29.699 29.460 0.213 0.000 1.138 222 W HN 0.333 nan 8.180 nan 0.000 0.515 223 E N 0.012 120.475 120.200 0.439 0.000 2.085 223 E HA -0.315 4.032 4.350 -0.006 0.000 0.194 223 E C 1.912 178.644 176.600 0.219 0.000 0.994 223 E CA 1.767 58.331 56.400 0.273 0.000 0.801 223 E CB -0.589 29.220 29.700 0.183 0.000 0.743 223 E HN 0.361 nan 8.360 nan 0.000 0.453 224 Q N -0.593 119.305 119.800 0.164 0.000 2.124 224 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 224 Q C 1.878 177.984 176.000 0.176 0.000 0.977 224 Q CA 1.187 56.979 55.803 -0.019 0.000 0.850 224 Q CB -0.163 28.296 28.738 -0.465 0.000 0.901 224 Q HN 0.351 nan 8.270 nan 0.000 0.429 225 F N 1.008 121.215 119.950 0.428 0.000 2.163 225 F HA -0.122 4.399 4.527 -0.009 0.000 0.297 225 F C 2.257 178.352 175.800 0.491 0.000 1.094 225 F CA 1.950 60.342 58.000 0.652 0.000 1.290 225 F CB -0.498 39.089 39.000 0.977 0.000 1.017 225 F HN 0.196 nan 8.300 nan 0.000 0.483 226 T N -3.045 111.716 114.554 0.345 0.000 2.995 226 T HA -0.101 4.245 4.350 -0.006 0.000 0.269 226 T C 1.573 176.306 174.700 0.055 0.000 1.091 226 T CA 1.171 63.348 62.100 0.129 0.000 1.128 226 T CB -0.475 68.478 68.868 0.141 0.000 0.891 226 T HN 0.143 nan 8.240 nan 0.000 0.492 227 D N 1.941 122.385 120.400 0.074 0.000 2.117 227 D HA 0.107 4.744 4.640 -0.006 0.000 0.198 227 D C 2.453 178.769 176.300 0.028 0.000 0.982 227 D CA 1.317 55.339 54.000 0.035 0.000 0.828 227 D CB -0.581 40.232 40.800 0.021 0.000 0.967 227 D HN 0.528 nan 8.370 nan 0.000 0.464 228 A N 0.542 123.368 122.820 0.011 0.000 1.902 228 A HA -0.155 4.162 4.320 -0.006 0.000 0.217 228 A C 2.512 180.131 177.584 0.060 0.000 1.181 228 A CA 1.410 53.457 52.037 0.016 0.000 0.623 228 A CB -0.780 18.203 19.000 -0.029 0.000 0.818 228 A HN 0.142 nan 8.150 nan 0.000 0.443 229 V N -0.365 119.558 119.914 0.014 0.000 2.233 229 V HA -0.258 3.859 4.120 -0.006 0.000 0.247 229 V C 2.562 178.800 176.094 0.239 0.000 1.050 229 V CA 2.107 64.511 62.300 0.173 0.000 1.010 229 V CB -1.059 30.874 31.823 0.183 0.000 0.637 229 V HN 0.363 nan 8.190 nan 0.000 0.444 230 V N -0.130 119.886 119.914 0.169 0.000 2.332 230 V HA -0.286 3.830 4.120 -0.006 0.000 0.248 230 V C 2.711 178.882 176.094 0.128 0.000 1.055 230 V CA 2.446 64.857 62.300 0.184 0.000 1.038 230 V CB -0.795 31.066 31.823 0.064 0.000 0.651 230 V HN 0.628 nan 8.190 nan 0.000 0.450 231 S N -1.593 114.159 115.700 0.086 0.000 2.368 231 S HA -0.272 4.194 4.470 -0.006 0.000 0.225 231 S C 1.658 176.303 174.600 0.074 0.000 1.030 231 S CA 1.908 60.137 58.200 0.049 0.000 0.999 231 S CB -0.469 62.756 63.200 0.041 0.000 0.844 231 S HN 0.730 nan 8.310 nan 0.000 0.459 232 W N 1.709 123.006 121.300 -0.005 0.000 2.381 232 W HA 0.007 4.660 4.660 -0.012 0.000 0.301 232 W C 1.824 178.318 176.519 -0.042 0.000 1.205 232 W CA 1.309 58.633 57.345 -0.034 0.000 1.285 232 W CB -0.347 29.085 29.460 -0.046 0.000 1.133 232 W HN 0.277 nan 8.180 nan 0.000 0.521 233 L N 0.434 121.814 121.223 0.263 0.000 2.017 233 L HA -0.255 4.081 4.340 -0.006 0.000 0.208 233 L C 2.346 179.192 176.870 -0.040 0.000 1.073 233 L CA 1.889 56.810 54.840 0.136 0.000 0.745 233 L CB -1.302 40.899 42.059 0.236 0.000 0.894 233 L HN 0.105 nan 8.230 nan 0.000 0.432 234 N N 0.068 118.770 118.700 0.002 0.000 2.069 234 N HA -0.290 4.447 4.740 -0.006 0.000 0.191 234 N C 1.912 177.464 175.510 0.070 0.000 1.031 234 N CA 1.675 54.721 53.050 -0.007 0.000 0.852 234 N CB -0.054 38.402 38.487 -0.051 0.000 1.018 234 N HN 0.313 nan 8.380 nan 0.000 0.423 235 Q N -0.926 118.803 119.800 -0.120 0.000 2.269 235 Q HA 0.036 4.372 4.340 -0.006 0.000 0.201 235 Q C 0.473 176.270 176.000 -0.338 0.000 0.946 235 Q CA 1.159 56.843 55.803 -0.199 0.000 0.877 235 Q CB 0.112 28.715 28.738 -0.226 0.000 0.963 235 Q HN 0.486 nan 8.270 nan 0.000 0.472 236 N N -0.842 117.502 118.700 -0.594 0.000 2.205 236 N HA 0.124 4.860 4.740 -0.006 0.000 0.201 236 N C -0.787 174.442 175.510 -0.469 0.000 1.128 236 N CA -0.153 52.444 53.050 -0.755 0.000 0.867 236 N CB 1.217 38.681 38.487 -1.706 0.000 0.996 236 N HN -0.068 nan 8.380 nan 0.000 0.503 237 S N -0.483 115.075 115.700 -0.238 0.000 2.798 237 S HA 0.482 4.948 4.470 -0.006 0.000 0.312 237 S C -0.916 173.740 174.600 0.093 0.000 1.122 237 S CA -0.813 57.360 58.200 -0.046 0.000 0.949 237 S CB 1.575 64.783 63.200 0.014 0.000 1.235 237 S HN 0.061 nan 8.310 nan 0.000 0.552 238 N N -0.575 118.187 118.700 0.103 0.000 2.371 238 N HA 0.420 5.156 4.740 -0.006 0.000 0.280 238 N C -0.015 175.503 175.510 0.014 0.000 1.084 238 N CA 0.500 53.540 53.050 -0.017 0.000 0.892 238 N CB 1.837 40.276 38.487 -0.080 0.000 1.653 238 N HN 0.959 nan 8.380 nan 0.000 0.480 239 G N 1.499 110.240 108.800 -0.098 0.000 2.198 239 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.260 239 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.260 239 G C 0.100 175.112 174.900 0.187 0.000 1.025 239 G CA 0.456 45.569 45.100 0.023 0.000 0.769 239 G HN 0.435 nan 8.290 nan 0.000 0.507 240 L N -0.624 120.821 121.223 0.369 0.000 2.452 240 L HA 0.428 4.764 4.340 -0.006 0.000 0.267 240 L C 0.794 177.746 176.870 0.137 0.000 1.188 240 L CA -0.556 54.361 54.840 0.129 0.000 0.821 240 L CB 1.165 43.123 42.059 -0.169 0.000 1.102 240 L HN -0.045 nan 8.230 nan 0.000 0.470 241 V N 2.656 122.559 119.914 -0.018 0.000 2.334 241 V HA 0.292 4.408 4.120 -0.006 0.000 0.281 241 V C -0.331 175.706 176.094 -0.095 0.000 1.016 241 V CA -0.355 61.979 62.300 0.057 0.000 0.832 241 V CB 0.908 32.756 31.823 0.043 0.000 0.999 241 V HN 0.336 nan 8.190 nan 0.000 0.439 242 F N 5.217 125.164 119.950 -0.006 0.000 2.404 242 F HA 0.570 5.092 4.527 -0.007 0.000 0.345 242 F C -0.079 175.660 175.800 -0.101 0.000 1.110 242 F CA -0.583 57.380 58.000 -0.061 0.000 1.130 242 F CB 1.486 40.449 39.000 -0.061 0.000 1.129 242 F HN 0.216 nan 8.300 nan 0.000 0.500 243 L N 5.160 126.378 121.223 -0.009 0.000 2.318 243 L HA 0.409 4.745 4.340 -0.006 0.000 0.277 243 L C -0.735 176.018 176.870 -0.195 0.000 1.008 243 L CA -0.424 54.322 54.840 -0.155 0.000 0.846 243 L CB 1.148 42.973 42.059 -0.390 0.000 1.220 243 L HN 0.433 nan 8.230 nan 0.000 0.423 244 L N 3.272 124.523 121.223 0.047 0.000 2.255 244 L HA 0.341 4.678 4.340 -0.006 0.000 0.289 244 L C -0.999 176.111 176.870 0.400 0.000 1.046 244 L CA -0.450 54.469 54.840 0.131 0.000 0.816 244 L CB 0.715 42.846 42.059 0.120 0.000 1.197 244 L HN 0.500 nan 8.230 nan 0.000 0.427 245 W N 3.855 125.249 121.300 0.157 0.000 2.282 245 W HA 0.644 5.301 4.660 -0.005 0.000 0.322 245 W C 0.660 177.295 176.519 0.193 0.000 1.011 245 W CA -0.895 56.539 57.345 0.149 0.000 1.392 245 W CB 0.959 30.476 29.460 0.094 0.000 1.215 245 W HN 0.683 nan 8.180 nan 0.000 0.394 246 G N 1.018 110.036 108.800 0.362 0.000 2.587 246 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.686 246 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.686 246 G C 0.640 175.655 174.900 0.192 0.000 1.236 246 G CA -0.315 44.962 45.100 0.295 0.000 0.820 246 G HN 0.388 nan 8.290 nan 0.000 0.645 247 S N -0.590 115.173 115.700 0.106 0.000 2.370 247 S HA -0.135 4.331 4.470 -0.006 0.000 0.226 247 S C 1.997 176.532 174.600 -0.108 0.000 1.033 247 S CA 2.670 60.843 58.200 -0.044 0.000 1.011 247 S CB -0.386 62.716 63.200 -0.164 0.000 0.852 247 S HN 0.632 nan 8.310 nan 0.000 0.457 248 Y N 1.439 121.774 120.300 0.059 0.000 2.200 248 Y HA 0.081 4.627 4.550 -0.007 0.000 0.290 248 Y C 2.788 178.719 175.900 0.053 0.000 1.137 248 Y CA 0.925 59.053 58.100 0.048 0.000 1.163 248 Y CB -0.773 37.709 38.460 0.037 0.000 0.988 248 Y HN 0.373 nan 8.280 nan 0.000 0.518 249 A N -0.003 122.946 122.820 0.216 0.000 1.933 249 A HA -0.255 4.061 4.320 -0.006 0.000 0.218 249 A C 2.012 179.650 177.584 0.090 0.000 1.175 249 A CA 1.706 53.829 52.037 0.143 0.000 0.628 249 A CB -0.714 18.387 19.000 0.169 0.000 0.814 249 A HN 0.534 nan 8.150 nan 0.000 0.444 250 Q N -0.372 119.478 119.800 0.084 0.000 2.364 250 Q HA -0.135 4.202 4.340 -0.006 0.000 0.209 250 Q C 1.721 177.720 176.000 -0.001 0.000 0.977 250 Q CA 1.294 57.122 55.803 0.041 0.000 0.885 250 Q CB -0.166 28.597 28.738 0.042 0.000 0.941 250 Q HN 0.645 nan 8.270 nan 0.000 0.464 251 K N 0.357 120.755 120.400 -0.003 0.000 2.280 251 K HA -0.141 4.175 4.320 -0.006 0.000 0.202 251 K C 1.609 178.198 176.600 -0.018 0.000 1.047 251 K CA 0.857 57.133 56.287 -0.018 0.000 0.942 251 K CB 0.115 32.611 32.500 -0.005 0.000 0.739 251 K HN -0.064 nan 8.250 nan 0.000 0.457 252 K N 0.158 120.549 120.400 -0.016 0.000 2.439 252 K HA -0.020 4.296 4.320 -0.006 0.000 0.197 252 K C 1.792 178.326 176.600 -0.109 0.000 1.041 252 K CA 0.599 56.854 56.287 -0.053 0.000 0.970 252 K CB -0.330 32.141 32.500 -0.048 0.000 0.773 252 K HN 0.270 nan 8.250 nan 0.000 0.479 253 G N 0.320 109.068 108.800 -0.088 0.000 2.505 253 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.220 253 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.220 253 G C 1.444 176.275 174.900 -0.114 0.000 1.145 253 G CA 1.461 46.498 45.100 -0.106 0.000 0.761 253 G HN 0.342 nan 8.290 nan 0.000 0.571 254 S N 1.280 116.930 115.700 -0.084 0.000 2.387 254 S HA -0.078 4.388 4.470 -0.006 0.000 0.230 254 S C 2.539 177.084 174.600 -0.091 0.000 1.035 254 S CA 1.251 59.407 58.200 -0.074 0.000 1.014 254 S CB -0.402 62.766 63.200 -0.054 0.000 0.836 254 S HN 0.657 nan 8.310 nan 0.000 0.466 255 A N 0.353 123.104 122.820 -0.115 0.000 2.235 255 A HA 0.318 4.634 4.320 -0.006 0.000 0.208 255 A C 0.634 178.108 177.584 -0.183 0.000 1.172 255 A CA 0.220 52.181 52.037 -0.126 0.000 0.786 255 A CB -0.440 18.492 19.000 -0.113 0.000 0.804 255 A HN 0.469 nan 8.150 nan 0.000 0.479 256 I N 0.209 120.642 120.570 -0.230 0.000 2.378 256 I HA 0.172 4.338 4.170 -0.006 0.000 0.291 256 I C -0.529 175.521 176.117 -0.111 0.000 0.992 256 I CA -0.787 60.349 61.300 -0.273 0.000 1.154 256 I CB 1.592 39.267 38.000 -0.542 0.000 1.315 256 I HN -0.028 nan 8.210 nan 0.000 0.448 257 D N 6.577 126.971 120.400 -0.010 0.000 2.349 257 D HA 0.003 4.639 4.640 -0.006 0.000 0.266 257 D C 1.119 177.413 176.300 -0.011 0.000 1.293 257 D CA 0.071 54.066 54.000 -0.007 0.000 0.926 257 D CB 0.834 41.633 40.800 -0.001 0.000 1.090 257 D HN 0.345 nan 8.370 nan 0.000 0.502 258 R N 3.261 123.738 120.500 -0.038 0.000 2.285 258 R HA -0.048 4.288 4.340 -0.006 0.000 0.213 258 R C 1.132 177.396 176.300 -0.059 0.000 1.068 258 R CA 0.538 56.617 56.100 -0.035 0.000 1.004 258 R CB 0.145 30.428 30.300 -0.029 0.000 0.873 258 R HN 0.407 nan 8.270 nan 0.000 0.467 259 K N -0.267 120.085 120.400 -0.081 0.000 2.354 259 K HA 0.094 4.411 4.320 -0.006 0.000 0.194 259 K C 1.748 178.240 176.600 -0.180 0.000 1.045 259 K CA 0.159 56.384 56.287 -0.105 0.000 1.026 259 K CB 0.461 32.916 32.500 -0.075 0.000 0.866 259 K HN 0.070 nan 8.250 nan 0.000 0.530 260 R N 0.174 120.542 120.500 -0.220 0.000 2.223 260 R HA 0.026 4.363 4.340 -0.006 0.000 0.198 260 R C 0.120 176.023 176.300 -0.660 0.000 0.984 260 R CA 0.630 56.494 56.100 -0.393 0.000 1.018 260 R CB 0.466 30.538 30.300 -0.380 0.000 0.945 260 R HN 0.124 nan 8.270 nan 0.000 0.479 261 H N -1.319 117.644 119.070 -0.180 0.000 2.949 261 H HA 0.332 4.884 4.556 -0.007 0.000 0.356 261 H C -0.878 174.284 175.328 -0.278 0.000 1.212 261 H CA -0.728 55.219 56.048 -0.169 0.000 1.136 261 H CB 1.359 31.205 29.762 0.139 0.000 1.869 261 H HN 0.130 nan 8.280 nan 0.000 0.556 262 H N 0.668 119.885 119.070 0.245 0.000 2.476 262 H HA 0.339 4.892 4.556 -0.006 0.000 0.328 262 H C -0.542 174.878 175.328 0.154 0.000 1.073 262 H CA -0.528 55.597 56.048 0.129 0.000 1.229 262 H CB 1.858 31.658 29.762 0.065 0.000 1.432 262 H HN 0.097 nan 8.280 nan 0.000 0.477 263 V N 5.411 125.433 119.914 0.181 0.000 2.409 263 V HA 0.181 4.298 4.120 -0.006 0.000 0.291 263 V C -0.444 175.674 176.094 0.041 0.000 1.020 263 V CA -0.713 61.656 62.300 0.115 0.000 0.848 263 V CB 1.523 33.366 31.823 0.034 0.000 0.990 263 V HN 0.388 nan 8.190 nan 0.000 0.430 264 L N 5.203 126.413 121.223 -0.023 0.000 2.329 264 L HA 0.653 4.989 4.340 -0.006 0.000 0.279 264 L C -0.064 176.812 176.870 0.011 0.000 1.014 264 L CA -0.112 54.633 54.840 -0.158 0.000 0.814 264 L CB 1.781 43.482 42.059 -0.597 0.000 1.257 264 L HN 0.657 nan 8.230 nan 0.000 0.424 265 Q N 1.331 121.217 119.800 0.143 0.000 2.347 265 Q HA 0.812 5.148 4.340 -0.006 0.000 0.271 265 Q C -0.830 175.361 176.000 0.318 0.000 1.064 265 Q CA -0.653 55.302 55.803 0.253 0.000 0.800 265 Q CB 3.183 32.002 28.738 0.134 0.000 1.304 265 Q HN 0.634 nan 8.270 nan 0.000 0.438 266 T N -0.473 114.277 114.554 0.326 0.000 2.711 266 T HA 0.681 5.027 4.350 -0.006 0.000 0.302 266 T C -1.453 173.314 174.700 0.112 0.000 1.373 266 T CA -0.124 62.054 62.100 0.131 0.000 1.000 266 T CB 1.304 70.101 68.868 -0.119 0.000 1.483 266 T HN 0.682 nan 8.240 nan 0.000 0.499 267 A N 1.382 124.208 122.820 0.010 0.000 2.406 267 A HA 0.415 4.731 4.320 -0.006 0.000 0.243 267 A C 0.239 177.811 177.584 -0.020 0.000 1.082 267 A CA -0.148 51.884 52.037 -0.008 0.000 0.786 267 A CB -0.216 18.716 19.000 -0.114 0.000 1.029 267 A HN 0.854 nan 8.150 nan 0.000 0.495 268 H N 2.611 121.626 119.070 -0.093 0.000 2.848 268 H HA 0.082 4.634 4.556 -0.006 0.000 0.341 268 H C -1.529 173.509 175.328 -0.484 0.000 1.060 268 H CA -0.930 55.047 56.048 -0.119 0.000 1.444 268 H CB 1.201 30.968 29.762 0.008 0.000 1.446 268 H HN 0.363 nan 8.280 nan 0.000 0.583 269 P HA -0.107 nan 4.420 nan 0.000 0.236 269 P C 0.586 177.514 177.300 -0.620 0.000 1.172 269 P CA 0.294 62.505 63.100 -1.482 0.000 0.759 269 P CB 0.113 30.543 31.700 -2.116 0.000 0.843 270 S N 1.200 116.864 115.700 -0.059 0.000 2.558 270 S HA 0.057 4.523 4.470 -0.006 0.000 0.288 270 S C -1.231 173.324 174.600 -0.075 0.000 1.318 270 S CA -0.920 57.322 58.200 0.069 0.000 1.056 270 S CB 0.160 63.479 63.200 0.199 0.000 0.853 270 S HN -0.048 nan 8.310 nan 0.000 0.505 271 P HA -0.088 nan 4.420 nan 0.000 0.217 271 P C 1.070 178.421 177.300 0.085 0.000 1.148 271 P CA 1.553 64.662 63.100 0.015 0.000 0.828 271 P CB -0.024 31.710 31.700 0.056 0.000 0.783 272 A N -0.716 122.145 122.820 0.067 0.000 2.121 272 A HA -0.083 4.234 4.320 -0.006 0.000 0.218 272 A C 1.941 179.539 177.584 0.022 0.000 1.154 272 A CA 1.979 54.082 52.037 0.110 0.000 0.679 272 A CB -0.847 18.191 19.000 0.063 0.000 0.795 272 A HN 0.361 nan 8.150 nan 0.000 0.458 273 S N -3.041 112.558 115.700 -0.168 0.000 2.684 273 S HA 0.073 4.539 4.470 -0.006 0.000 0.268 273 S C 1.303 175.568 174.600 -0.558 0.000 1.075 273 S CA 0.616 58.554 58.200 -0.436 0.000 1.184 273 S CB -0.407 62.668 63.200 -0.208 0.000 1.129 273 S HN 0.329 nan 8.310 nan 0.000 0.630 274 V N 2.949 122.610 119.914 -0.423 0.000 2.380 274 V HA -0.232 3.884 4.120 -0.006 0.000 0.251 274 V C 2.169 178.055 176.094 -0.347 0.000 1.063 274 V CA 2.462 64.461 62.300 -0.502 0.000 1.055 274 V CB -0.951 30.394 31.823 -0.795 0.000 0.657 274 V HN 0.825 nan 8.190 nan 0.000 0.455 275 Y N 0.424 120.663 120.300 -0.101 0.000 2.680 275 Y HA 0.104 4.650 4.550 -0.006 0.000 0.303 275 Y C 1.933 177.847 175.900 0.022 0.000 1.166 275 Y CA 0.424 58.543 58.100 0.030 0.000 1.344 275 Y CB -0.810 37.685 38.460 0.060 0.000 1.002 275 Y HN 0.177 nan 8.280 nan 0.000 0.537 276 R N 0.709 120.994 120.500 -0.358 0.000 2.568 276 R HA 0.342 4.678 4.340 -0.006 0.000 0.288 276 R C 0.994 177.238 176.300 -0.093 0.000 1.077 276 R CA 0.466 56.442 56.100 -0.208 0.000 1.102 276 R CB 0.129 30.237 30.300 -0.321 0.000 1.278 276 R HN 0.692 nan 8.270 nan 0.000 0.560 277 G N 0.129 108.897 108.800 -0.052 0.000 2.545 277 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.195 277 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.195 277 G C 0.521 175.345 174.900 -0.127 0.000 1.009 277 G CA -0.284 44.780 45.100 -0.059 0.000 0.703 277 G HN 0.316 nan 8.290 nan 0.000 0.479 278 F N 1.611 121.368 119.950 -0.321 0.000 2.069 278 F HA 0.337 4.860 4.527 -0.006 0.000 0.298 278 F C 1.230 176.863 175.800 -0.278 0.000 1.113 278 F CA 1.055 58.766 58.000 -0.480 0.000 1.214 278 F CB -0.155 38.449 39.000 -0.661 0.000 0.978 278 F HN 0.107 nan 8.300 nan 0.000 0.474 279 F N 0.970 120.904 119.950 -0.026 0.000 2.506 279 F HA 0.272 4.795 4.527 -0.006 0.000 0.369 279 F C 1.269 176.986 175.800 -0.137 0.000 1.114 279 F CA 0.329 58.294 58.000 -0.059 0.000 1.121 279 F CB -0.079 38.944 39.000 0.039 0.000 1.104 279 F HN 0.339 nan 8.300 nan 0.000 0.564 280 G N 1.388 110.181 108.800 -0.013 0.000 2.192 280 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.193 280 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.193 280 G C 0.964 175.772 174.900 -0.153 0.000 0.999 280 G CA -0.031 45.029 45.100 -0.066 0.000 0.659 280 G HN 0.850 nan 8.290 nan 0.000 0.503 281 C N 0.212 119.312 119.300 -0.334 0.000 2.446 281 C HA 0.381 4.838 4.460 -0.006 0.000 0.279 281 C C 1.868 176.728 174.990 -0.217 0.000 1.366 281 C CA 0.980 59.753 59.018 -0.408 0.000 1.763 281 C CB -0.863 26.284 27.740 -0.988 0.000 1.929 281 C HN 0.769 nan 8.230 nan 0.000 0.509 282 R N -0.225 120.142 120.500 -0.222 0.000 3.516 282 R HA -0.206 4.131 4.340 -0.006 0.000 0.271 282 R C 0.350 176.616 176.300 -0.058 0.000 1.098 282 R CA 0.905 56.953 56.100 -0.088 0.000 0.732 282 R CB -2.548 27.729 30.300 -0.039 0.000 1.152 282 R HN 0.684 nan 8.270 nan 0.000 0.455 283 H N -0.580 118.227 119.070 -0.438 0.000 2.457 283 H HA -0.043 4.510 4.556 -0.006 0.000 0.294 283 H C 1.672 176.651 175.328 -0.581 0.000 1.064 283 H CA 1.681 57.422 56.048 -0.512 0.000 1.330 283 H CB -0.164 29.240 29.762 -0.597 0.000 1.395 283 H HN 0.349 nan 8.280 nan 0.000 0.541 284 F N 0.239 119.999 119.950 -0.317 0.000 2.128 284 F HA -0.149 4.374 4.527 -0.006 0.000 0.295 284 F C 2.758 178.427 175.800 -0.219 0.000 1.100 284 F CA 1.109 58.709 58.000 -0.667 0.000 1.260 284 F CB -0.584 37.692 39.000 -1.206 0.000 1.009 284 F HN 0.133 nan 8.300 nan 0.000 0.476 285 S N 0.256 115.977 115.700 0.035 0.000 2.371 285 S HA -0.139 4.327 4.470 -0.006 0.000 0.224 285 S C 1.847 176.476 174.600 0.049 0.000 1.029 285 S CA 0.815 59.059 58.200 0.074 0.000 0.978 285 S CB -0.548 62.677 63.200 0.042 0.000 0.833 285 S HN 0.319 nan 8.310 nan 0.000 0.466 286 K N 0.868 121.265 120.400 -0.005 0.000 2.063 286 K HA -0.046 4.270 4.320 -0.006 0.000 0.208 286 K C 2.368 178.944 176.600 -0.040 0.000 1.048 286 K CA 1.747 58.010 56.287 -0.040 0.000 0.928 286 K CB -0.634 31.821 32.500 -0.075 0.000 0.713 286 K HN 0.395 nan 8.250 nan 0.000 0.442 287 T N 1.355 115.907 114.554 -0.004 0.000 2.684 287 T HA -0.119 4.227 4.350 -0.006 0.000 0.267 287 T C 1.545 176.292 174.700 0.079 0.000 1.036 287 T CA 1.465 63.594 62.100 0.048 0.000 1.148 287 T CB -0.275 68.704 68.868 0.185 0.000 0.863 287 T HN 0.204 nan 8.240 nan 0.000 0.436 288 N N 1.025 119.816 118.700 0.153 0.000 2.166 288 N HA -0.072 4.664 4.740 -0.006 0.000 0.186 288 N C 1.905 177.443 175.510 0.046 0.000 1.019 288 N CA 1.064 54.185 53.050 0.118 0.000 0.856 288 N CB -0.273 38.321 38.487 0.179 0.000 0.993 288 N HN 0.577 nan 8.380 nan 0.000 0.426 289 E N 0.464 120.677 120.200 0.022 0.000 2.072 289 E HA -0.054 4.293 4.350 -0.006 0.000 0.191 289 E C 1.998 178.568 176.600 -0.051 0.000 0.985 289 E CA 0.633 57.026 56.400 -0.011 0.000 0.801 289 E CB -0.116 29.571 29.700 -0.022 0.000 0.750 289 E HN 0.279 nan 8.360 nan 0.000 0.452 290 L N 0.353 121.514 121.223 -0.103 0.000 2.141 290 L HA -0.168 4.168 4.340 -0.006 0.000 0.209 290 L C 2.291 179.112 176.870 -0.081 0.000 1.094 290 L CA 0.257 54.973 54.840 -0.206 0.000 0.763 290 L CB -0.225 41.587 42.059 -0.412 0.000 0.908 290 L HN 0.174 nan 8.230 nan 0.000 0.437 291 L N -0.509 120.699 121.223 -0.024 0.000 2.005 291 L HA -0.199 4.137 4.340 -0.006 0.000 0.207 291 L C 2.744 179.621 176.870 0.012 0.000 1.072 291 L CA 1.739 56.587 54.840 0.013 0.000 0.744 291 L CB -0.941 41.127 42.059 0.015 0.000 0.895 291 L HN 0.263 nan 8.230 nan 0.000 0.433 292 Q N -0.169 119.635 119.800 0.007 0.000 2.077 292 Q HA -0.258 4.078 4.340 -0.006 0.000 0.206 292 Q C 2.183 178.188 176.000 0.008 0.000 0.989 292 Q CA 1.618 57.426 55.803 0.009 0.000 0.853 292 Q CB -0.367 28.377 28.738 0.010 0.000 0.907 292 Q HN 0.534 nan 8.270 nan 0.000 0.418 293 K N 0.298 120.698 120.400 0.001 0.000 2.211 293 K HA -0.045 4.271 4.320 -0.006 0.000 0.204 293 K C 1.940 178.555 176.600 0.024 0.000 1.047 293 K CA 1.109 57.400 56.287 0.007 0.000 0.935 293 K CB 0.036 32.533 32.500 -0.005 0.000 0.728 293 K HN 0.031 nan 8.250 nan 0.000 0.452 294 S N -0.543 115.178 115.700 0.036 0.000 2.593 294 S HA 0.086 4.553 4.470 -0.006 0.000 0.217 294 S C 1.060 175.675 174.600 0.026 0.000 0.966 294 S CA 0.564 58.791 58.200 0.045 0.000 0.914 294 S CB 0.717 63.961 63.200 0.074 0.000 0.776 294 S HN 0.578 nan 8.310 nan 0.000 0.523 295 G N 1.827 110.639 108.800 0.019 0.000 2.132 295 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.228 295 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.228 295 G C -0.231 174.677 174.900 0.013 0.000 1.000 295 G CA -0.186 44.922 45.100 0.014 0.000 0.693 295 G HN 0.469 nan 8.290 nan 0.000 0.515 296 K N -0.009 120.399 120.400 0.014 0.000 2.156 296 K HA 0.518 4.835 4.320 -0.006 0.000 0.250 296 K C 0.356 176.959 176.600 0.005 0.000 0.955 296 K CA -0.907 55.386 56.287 0.010 0.000 0.855 296 K CB 1.842 34.350 32.500 0.013 0.000 1.101 296 K HN 0.165 nan 8.250 nan 0.000 0.434 297 K N 3.297 123.697 120.400 -0.000 0.000 2.401 297 K HA 0.103 4.420 4.320 -0.006 0.000 0.278 297 K C -2.104 174.484 176.600 -0.021 0.000 1.018 297 K CA -1.194 55.090 56.287 -0.006 0.000 0.981 297 K CB 0.436 32.932 32.500 -0.006 0.000 0.933 297 K HN 0.297 nan 8.250 nan 0.000 0.477 298 P HA 0.063 nan 4.420 nan 0.000 0.274 298 P C -0.339 176.891 177.300 -0.118 0.000 1.237 298 P CA -0.428 62.650 63.100 -0.036 0.000 0.793 298 P CB 0.610 32.316 31.700 0.009 0.000 0.977 299 I N 1.738 122.158 120.570 -0.251 0.000 2.474 299 I HA 0.077 4.243 4.170 -0.006 0.000 0.287 299 I C 0.873 176.682 176.117 -0.514 0.000 1.048 299 I CA 0.204 61.179 61.300 -0.541 0.000 1.383 299 I CB -0.161 37.111 38.000 -1.214 0.000 1.412 299 I HN 0.349 nan 8.210 nan 0.000 0.531 300 D N 5.955 126.160 120.400 -0.326 0.000 2.479 300 D HA 0.096 4.732 4.640 -0.006 0.000 0.218 300 D C 0.676 176.959 176.300 -0.028 0.000 1.131 300 D CA -0.401 53.547 54.000 -0.088 0.000 0.916 300 D CB 0.210 41.020 40.800 0.016 0.000 1.022 300 D HN 0.360 nan 8.370 nan 0.000 0.515 301 W N 2.645 124.016 121.300 0.119 0.000 2.538 301 W HA 0.004 4.660 4.660 -0.006 0.000 0.254 301 W C 2.236 179.103 176.519 0.579 0.000 1.249 301 W CA 0.009 57.456 57.345 0.169 0.000 1.253 301 W CB 0.183 29.579 29.460 -0.106 0.000 1.130 301 W HN 0.342 nan 8.180 nan 0.000 0.618 302 K N 1.171 121.934 120.400 0.604 0.000 2.314 302 K HA -0.065 4.251 4.320 -0.006 0.000 0.198 302 K C 0.629 177.414 176.600 0.310 0.000 1.045 302 K CA 0.251 56.817 56.287 0.464 0.000 0.988 302 K CB 0.023 32.677 32.500 0.257 0.000 0.783 302 K HN -0.046 nan 8.250 nan 0.000 0.484 303 E N 1.957 122.339 120.200 0.303 0.000 1.774 303 E HA 0.050 4.396 4.350 -0.006 0.000 0.265 303 E C -0.941 175.827 176.600 0.279 0.000 1.207 303 E CA -0.091 56.446 56.400 0.228 0.000 1.054 303 E CB -0.081 29.719 29.700 0.166 0.000 1.074 303 E HN 0.206 nan 8.360 nan 0.000 0.433 304 L N 0.000 121.361 121.223 0.230 0.000 2.949 304 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 304 L CA 0.000 54.970 54.840 0.216 0.000 0.813 304 L CB 0.000 42.146 42.059 0.144 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502