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 3gvy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQGDAKVIEY LNAALRSELT AVSQYWLHYR LQEDWGFGSI AHKSRKESIE DATA SEQUENCE EMHHADKLIQ RIIFLGGHPN LQRLNPLRIG QTLRETLDAD LAAEHDARTL DATA SEQUENCE YIEARDHCEK VRDYPSKMLF EELIADEEGH IDYLETQIDL MGSIGEQNYG DATA SEQUENCE MLNAKPAD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.124 176.300 -0.294 0.000 1.140 1 M CA 0.000 55.099 55.300 -0.336 0.000 0.988 1 M CB 0.000 32.297 32.600 -0.504 0.000 1.302 2 Q N 2.636 122.341 119.800 -0.158 0.000 2.362 2 Q HA 0.380 4.721 4.340 0.001 0.000 0.305 2 Q C -0.143 175.792 176.000 -0.109 0.000 1.120 2 Q CA 1.625 57.360 55.803 -0.113 0.000 1.011 2 Q CB 0.370 29.070 28.738 -0.063 0.000 1.048 2 Q HN 0.697 nan 8.270 nan 0.000 0.386 3 G N 3.272 112.008 108.800 -0.106 0.000 2.462 3 G HA2 0.287 4.248 3.960 0.001 0.000 0.319 3 G HA3 0.287 4.248 3.960 0.001 0.000 0.319 3 G C -1.008 173.882 174.900 -0.016 0.000 1.171 3 G CA -0.681 44.376 45.100 -0.072 0.000 0.920 3 G HN 0.734 nan 8.290 nan 0.000 0.499 4 D N 0.397 120.808 120.400 0.019 0.000 2.401 4 D HA 0.276 4.916 4.640 0.001 0.000 0.254 4 D C 1.471 177.815 176.300 0.073 0.000 1.192 4 D CA 0.273 54.307 54.000 0.057 0.000 0.885 4 D CB 1.343 42.202 40.800 0.098 0.000 1.147 4 D HN 0.328 nan 8.370 nan 0.000 0.478 5 A N 4.781 127.633 122.820 0.053 0.000 2.032 5 A HA -0.221 4.100 4.320 0.001 0.000 0.221 5 A C 1.987 179.591 177.584 0.033 0.000 1.165 5 A CA 1.596 53.654 52.037 0.036 0.000 0.645 5 A CB -0.262 18.751 19.000 0.022 0.000 0.807 5 A HN 0.558 nan 8.150 nan 0.000 0.453 6 K N -0.760 119.678 120.400 0.064 0.000 2.116 6 K HA 0.076 4.396 4.320 0.001 0.000 0.203 6 K C 1.696 178.287 176.600 -0.014 0.000 1.052 6 K CA 0.983 57.259 56.287 -0.019 0.000 0.952 6 K CB -0.361 32.159 32.500 0.035 0.000 0.729 6 K HN 0.187 nan 8.250 nan 0.000 0.446 7 V N 0.856 120.869 119.914 0.165 0.000 2.392 7 V HA -0.255 3.866 4.120 0.001 0.000 0.249 7 V C 2.031 178.250 176.094 0.208 0.000 1.059 7 V CA 1.758 64.207 62.300 0.247 0.000 1.051 7 V CB -0.322 31.637 31.823 0.227 0.000 0.658 7 V HN 0.283 nan 8.190 nan 0.000 0.455 8 I N 0.190 120.830 120.570 0.117 0.000 2.286 8 I HA -0.185 3.985 4.170 0.001 0.000 0.245 8 I C 2.568 178.729 176.117 0.074 0.000 1.104 8 I CA 1.409 62.763 61.300 0.089 0.000 1.397 8 I CB -0.358 37.672 38.000 0.051 0.000 1.072 8 I HN 0.469 nan 8.210 nan 0.000 0.417 9 E N -0.010 120.198 120.200 0.014 0.000 2.268 9 E HA -0.235 4.115 4.350 0.001 0.000 0.195 9 E C 1.863 178.429 176.600 -0.057 0.000 0.995 9 E CA 1.272 57.639 56.400 -0.055 0.000 0.836 9 E CB -0.388 29.224 29.700 -0.146 0.000 0.763 9 E HN 0.572 nan 8.360 nan 0.000 0.491 10 Y N 1.165 121.472 120.300 0.012 0.000 2.243 10 Y HA -0.016 4.535 4.550 0.000 0.000 0.293 10 Y C 2.333 178.367 175.900 0.224 0.000 1.124 10 Y CA 0.645 58.776 58.100 0.052 0.000 1.159 10 Y CB 0.095 38.537 38.460 -0.030 0.000 1.008 10 Y HN -0.075 nan 8.280 nan 0.000 0.527 11 L N -0.289 121.199 121.223 0.441 0.000 2.093 11 L HA -0.244 4.096 4.340 0.001 0.000 0.208 11 L C 2.106 179.101 176.870 0.209 0.000 1.085 11 L CA 0.967 56.013 54.840 0.344 0.000 0.755 11 L CB -0.564 41.607 42.059 0.187 0.000 0.904 11 L HN 0.257 nan 8.230 nan 0.000 0.435 12 N N 0.217 119.001 118.700 0.141 0.000 2.166 12 N HA -0.149 4.592 4.740 0.001 0.000 0.186 12 N C 1.828 177.398 175.510 0.100 0.000 1.019 12 N CA 1.495 54.593 53.050 0.081 0.000 0.856 12 N CB 0.009 38.517 38.487 0.035 0.000 0.993 12 N HN 0.359 nan 8.380 nan 0.000 0.426 13 A N 0.855 123.752 122.820 0.129 0.000 1.872 13 A HA 0.079 4.400 4.320 0.001 0.000 0.214 13 A C 2.375 180.085 177.584 0.209 0.000 1.187 13 A CA 1.710 53.824 52.037 0.129 0.000 0.614 13 A CB -0.877 18.182 19.000 0.098 0.000 0.826 13 A HN 0.296 nan 8.150 nan 0.000 0.442 14 A N -0.373 122.656 122.820 0.348 0.000 1.948 14 A HA -0.105 4.215 4.320 0.001 0.000 0.220 14 A C 2.131 179.901 177.584 0.311 0.000 1.177 14 A CA 1.878 54.208 52.037 0.488 0.000 0.636 14 A CB -0.661 18.725 19.000 0.643 0.000 0.815 14 A HN 0.708 nan 8.150 nan 0.000 0.449 15 L N 0.037 121.380 121.223 0.201 0.000 1.970 15 L HA -0.152 4.188 4.340 0.001 0.000 0.212 15 L C 2.468 179.404 176.870 0.110 0.000 1.071 15 L CA 2.678 57.594 54.840 0.127 0.000 0.751 15 L CB -0.761 41.343 42.059 0.074 0.000 0.889 15 L HN 0.485 nan 8.230 nan 0.000 0.432 16 R N -1.059 119.496 120.500 0.092 0.000 2.170 16 R HA -0.180 4.161 4.340 0.001 0.000 0.242 16 R C 2.415 178.767 176.300 0.086 0.000 1.145 16 R CA 1.559 57.701 56.100 0.070 0.000 0.984 16 R CB -0.398 29.933 30.300 0.053 0.000 0.869 16 R HN 0.594 nan 8.270 nan 0.000 0.455 17 S N -0.066 115.709 115.700 0.125 0.000 2.345 17 S HA -0.080 4.390 4.470 0.001 0.000 0.219 17 S C 1.604 176.292 174.600 0.147 0.000 1.031 17 S CA 0.915 59.188 58.200 0.121 0.000 0.984 17 S CB -0.109 63.167 63.200 0.126 0.000 0.874 17 S HN 0.402 nan 8.310 nan 0.000 0.451 18 E N 1.276 121.597 120.200 0.202 0.000 2.051 18 E HA -0.104 4.246 4.350 0.001 0.000 0.192 18 E C 2.232 178.906 176.600 0.124 0.000 0.991 18 E CA 1.018 57.532 56.400 0.189 0.000 0.799 18 E CB -0.631 29.198 29.700 0.216 0.000 0.748 18 E HN 0.509 nan 8.360 nan 0.000 0.449 19 L N 0.840 122.119 121.223 0.093 0.000 2.013 19 L HA -0.220 4.121 4.340 0.001 0.000 0.212 19 L C 2.664 179.572 176.870 0.063 0.000 1.073 19 L CA 1.589 56.463 54.840 0.058 0.000 0.753 19 L CB -0.823 41.258 42.059 0.037 0.000 0.890 19 L HN 0.139 nan 8.230 nan 0.000 0.432 20 T N -0.270 114.325 114.554 0.068 0.000 2.653 20 T HA -0.298 4.052 4.350 0.001 0.000 0.268 20 T C 1.900 176.655 174.700 0.091 0.000 1.035 20 T CA 1.703 63.840 62.100 0.063 0.000 1.154 20 T CB -0.288 68.613 68.868 0.056 0.000 0.862 20 T HN 0.514 nan 8.240 nan 0.000 0.441 21 A N 0.829 123.732 122.820 0.137 0.000 1.898 21 A HA -0.015 4.306 4.320 0.001 0.000 0.216 21 A C 2.578 180.348 177.584 0.309 0.000 1.181 21 A CA 1.447 53.626 52.037 0.237 0.000 0.620 21 A CB -0.928 18.230 19.000 0.264 0.000 0.819 21 A HN 0.374 nan 8.150 nan 0.000 0.442 22 V N -0.008 120.023 119.914 0.195 0.000 2.250 22 V HA -0.309 3.812 4.120 0.001 0.000 0.250 22 V C 2.710 178.944 176.094 0.233 0.000 1.060 22 V CA 2.593 65.000 62.300 0.178 0.000 1.030 22 V CB -1.310 30.553 31.823 0.067 0.000 0.643 22 V HN 0.524 nan 8.190 nan 0.000 0.445 23 S N -1.019 114.770 115.700 0.149 0.000 2.356 23 S HA -0.272 4.199 4.470 0.001 0.000 0.223 23 S C 2.067 176.739 174.600 0.120 0.000 1.032 23 S CA 1.903 60.179 58.200 0.127 0.000 1.005 23 S CB -0.355 62.879 63.200 0.056 0.000 0.867 23 S HN 0.726 nan 8.310 nan 0.000 0.449 24 Q N -0.585 119.244 119.800 0.049 0.000 2.123 24 Q HA -0.117 4.223 4.340 0.001 0.000 0.199 24 Q C 1.677 177.573 176.000 -0.173 0.000 0.966 24 Q CA 1.233 56.957 55.803 -0.132 0.000 0.845 24 Q CB -0.192 28.439 28.738 -0.177 0.000 0.907 24 Q HN 0.624 nan 8.270 nan 0.000 0.439 25 Y N -0.993 119.340 120.300 0.055 0.000 2.224 25 Y HA -0.249 4.301 4.550 0.001 0.000 0.289 25 Y C 2.031 178.028 175.900 0.163 0.000 1.146 25 Y CA 1.334 59.515 58.100 0.135 0.000 1.182 25 Y CB -0.245 38.318 38.460 0.172 0.000 0.983 25 Y HN 0.374 nan 8.280 nan 0.000 0.524 26 W N -0.351 121.062 121.300 0.189 0.000 2.467 26 W HA -0.166 4.495 4.660 0.002 0.000 0.275 26 W C 1.610 178.211 176.519 0.137 0.000 1.239 26 W CA 0.950 58.408 57.345 0.189 0.000 1.266 26 W CB -0.163 29.372 29.460 0.125 0.000 1.112 26 W HN 0.167 nan 8.180 nan 0.000 0.576 27 L N 0.176 121.485 121.223 0.143 0.000 2.095 27 L HA -0.088 4.252 4.340 0.001 0.000 0.204 27 L C 2.286 179.102 176.870 -0.089 0.000 1.080 27 L CA 2.102 56.937 54.840 -0.008 0.000 0.759 27 L CB -1.313 40.703 42.059 -0.071 0.000 0.914 27 L HN -0.054 nan 8.230 nan 0.000 0.439 28 H N -2.737 116.301 119.070 -0.054 0.000 2.456 28 H HA -0.225 4.331 4.556 0.001 0.000 0.296 28 H C 1.871 177.120 175.328 -0.131 0.000 1.079 28 H CA 1.370 57.353 56.048 -0.109 0.000 1.322 28 H CB -0.018 29.721 29.762 -0.037 0.000 1.388 28 H HN 0.437 nan 8.280 nan 0.000 0.538 29 Y N 1.897 122.115 120.300 -0.137 0.000 2.070 29 Y HA -0.232 4.318 4.550 0.001 0.000 0.280 29 Y C 2.193 177.894 175.900 -0.332 0.000 1.148 29 Y CA 1.361 59.280 58.100 -0.301 0.000 1.125 29 Y CB -0.235 37.844 38.460 -0.636 0.000 0.975 29 Y HN -0.079 nan 8.280 nan 0.000 0.492 30 R N 0.371 120.398 120.500 -0.787 0.000 2.115 30 R HA -0.054 4.287 4.340 0.001 0.000 0.230 30 R C 2.420 178.380 176.300 -0.566 0.000 1.111 30 R CA 1.272 56.893 56.100 -0.797 0.000 0.976 30 R CB -0.866 29.131 30.300 -0.504 0.000 0.870 30 R HN 0.461 nan 8.270 nan 0.000 0.445 31 L N 0.575 121.467 121.223 -0.552 0.000 2.109 31 L HA -0.167 4.174 4.340 0.001 0.000 0.207 31 L C 2.545 178.696 176.870 -1.199 0.000 1.086 31 L CA 1.301 55.593 54.840 -0.913 0.000 0.760 31 L CB -0.318 41.131 42.059 -1.017 0.000 0.910 31 L HN 0.170 nan 8.230 nan 0.000 0.437 32 Q N -0.396 118.998 119.800 -0.676 0.000 2.020 32 Q HA -0.261 4.080 4.340 0.001 0.000 0.202 32 Q C 2.144 178.111 176.000 -0.054 0.000 0.982 32 Q CA 1.650 57.361 55.803 -0.153 0.000 0.838 32 Q CB -0.180 28.601 28.738 0.071 0.000 0.899 32 Q HN 0.431 nan 8.270 nan 0.000 0.423 33 E N 1.025 121.120 120.200 -0.175 0.000 2.065 33 E HA -0.290 4.061 4.350 0.001 0.000 0.201 33 E C 1.507 178.011 176.600 -0.159 0.000 1.016 33 E CA 1.817 58.126 56.400 -0.153 0.000 0.818 33 E CB -0.068 29.465 29.700 -0.278 0.000 0.749 33 E HN 0.277 nan 8.360 nan 0.000 0.453 34 D N -0.878 119.373 120.400 -0.248 0.000 2.178 34 D HA -0.164 4.477 4.640 0.001 0.000 0.202 34 D C 1.512 177.798 176.300 -0.023 0.000 0.974 34 D CA 1.053 54.956 54.000 -0.160 0.000 0.841 34 D CB -0.125 40.563 40.800 -0.187 0.000 0.953 34 D HN 0.320 nan 8.370 nan 0.000 0.478 35 W N -0.175 121.059 121.300 -0.111 0.000 2.519 35 W HA 0.299 4.960 4.660 0.001 0.000 0.266 35 W C 1.917 178.145 176.519 -0.486 0.000 1.253 35 W CA 1.276 58.506 57.345 -0.192 0.000 1.274 35 W CB -0.474 28.966 29.460 -0.033 0.000 1.114 35 W HN 0.299 nan 8.180 nan 0.000 0.596 36 G N -1.666 106.986 108.800 -0.247 0.000 2.545 36 G HA2 -0.218 3.743 3.960 0.001 0.000 0.195 36 G HA3 -0.218 3.743 3.960 0.001 0.000 0.195 36 G C 0.057 174.750 174.900 -0.346 0.000 1.009 36 G CA -0.477 44.384 45.100 -0.398 0.000 0.703 36 G HN 0.015 nan 8.290 nan 0.000 0.479 37 F N 3.667 123.695 119.950 0.129 0.000 2.662 37 F HA 0.482 5.009 4.527 0.001 0.000 0.365 37 F C 1.966 177.821 175.800 0.092 0.000 1.222 37 F CA -0.033 58.025 58.000 0.097 0.000 1.315 37 F CB -0.063 39.013 39.000 0.125 0.000 1.711 37 F HN 0.178 nan 8.300 nan 0.000 0.651 38 G N 0.544 109.446 108.800 0.170 0.000 2.574 38 G HA2 -0.334 3.627 3.960 0.001 0.000 0.220 38 G HA3 -0.334 3.627 3.960 0.001 0.000 0.220 38 G C 1.889 176.956 174.900 0.279 0.000 1.173 38 G CA 1.409 46.631 45.100 0.203 0.000 0.772 38 G HN 0.487 nan 8.290 nan 0.000 0.585 39 S N 0.313 116.120 115.700 0.178 0.000 2.343 39 S HA -0.123 4.348 4.470 0.001 0.000 0.219 39 S C 2.239 176.948 174.600 0.181 0.000 1.033 39 S CA 1.181 59.459 58.200 0.130 0.000 1.014 39 S CB -0.315 62.917 63.200 0.054 0.000 0.915 39 S HN 0.378 nan 8.310 nan 0.000 0.435 40 I N 2.025 122.701 120.570 0.176 0.000 2.454 40 I HA -0.101 4.069 4.170 0.001 0.000 0.254 40 I C 2.084 178.334 176.117 0.221 0.000 1.156 40 I CA 1.078 62.495 61.300 0.195 0.000 1.433 40 I CB -0.646 37.453 38.000 0.164 0.000 1.082 40 I HN 0.194 nan 8.210 nan 0.000 0.432 41 A N -0.475 122.488 122.820 0.239 0.000 1.933 41 A HA -0.259 4.062 4.320 0.001 0.000 0.218 41 A C 2.155 179.869 177.584 0.217 0.000 1.175 41 A CA 2.050 54.227 52.037 0.234 0.000 0.628 41 A CB -1.174 17.939 19.000 0.188 0.000 0.814 41 A HN 0.621 nan 8.150 nan 0.000 0.444 42 H N -1.103 118.026 119.070 0.098 0.000 2.462 42 H HA 0.003 4.560 4.556 0.001 0.000 0.292 42 H C 2.015 177.301 175.328 -0.071 0.000 1.049 42 H CA 1.675 57.715 56.048 -0.013 0.000 1.334 42 H CB 0.141 29.904 29.762 0.000 0.000 1.404 42 H HN 0.482 nan 8.280 nan 0.000 0.544 43 K N 0.107 120.576 120.400 0.116 0.000 2.103 43 K HA -0.018 4.302 4.320 0.001 0.000 0.204 43 K C 1.934 178.548 176.600 0.024 0.000 1.052 43 K CA 1.426 57.739 56.287 0.043 0.000 0.945 43 K CB 0.115 32.671 32.500 0.094 0.000 0.722 43 K HN 0.108 nan 8.250 nan 0.000 0.443 44 S N 0.403 116.168 115.700 0.107 0.000 2.406 44 S HA -0.044 4.426 4.470 0.001 0.000 0.228 44 S C 1.833 176.432 174.600 -0.001 0.000 1.020 44 S CA 0.772 59.092 58.200 0.199 0.000 0.965 44 S CB -0.288 63.101 63.200 0.314 0.000 0.798 44 S HN 0.332 nan 8.310 nan 0.000 0.488 45 R N 1.623 121.919 120.500 -0.341 0.000 2.119 45 R HA -0.151 4.190 4.340 0.001 0.000 0.246 45 R C 1.963 178.085 176.300 -0.296 0.000 1.146 45 R CA 1.615 57.244 56.100 -0.784 0.000 0.962 45 R CB -0.113 29.388 30.300 -1.332 0.000 0.863 45 R HN 0.337 nan 8.270 nan 0.000 0.442 46 K N -0.533 119.748 120.400 -0.197 0.000 2.186 46 K HA -0.038 4.282 4.320 0.001 0.000 0.202 46 K C 1.838 178.348 176.600 -0.150 0.000 1.052 46 K CA 0.673 56.883 56.287 -0.129 0.000 0.965 46 K CB 0.162 32.593 32.500 -0.116 0.000 0.746 46 K HN 0.120 nan 8.250 nan 0.000 0.457 47 E N 0.605 120.680 120.200 -0.207 0.000 2.338 47 E HA -0.104 4.246 4.350 0.001 0.000 0.197 47 E C 1.861 178.225 176.600 -0.392 0.000 1.007 47 E CA 0.635 56.801 56.400 -0.390 0.000 0.849 47 E CB 0.043 29.428 29.700 -0.524 0.000 0.774 47 E HN 0.099 nan 8.360 nan 0.000 0.506 48 S N 0.393 116.024 115.700 -0.116 0.000 2.357 48 S HA -0.015 4.455 4.470 0.001 0.000 0.221 48 S C 2.001 176.628 174.600 0.045 0.000 1.031 48 S CA 0.359 58.610 58.200 0.085 0.000 0.982 48 S CB -0.040 63.409 63.200 0.415 0.000 0.853 48 S HN 0.168 nan 8.310 nan 0.000 0.458 49 I N 1.460 122.066 120.570 0.060 0.000 2.361 49 I HA -0.159 4.012 4.170 0.001 0.000 0.251 49 I C 2.591 178.721 176.117 0.021 0.000 1.133 49 I CA 1.339 62.657 61.300 0.030 0.000 1.413 49 I CB -0.571 37.468 38.000 0.065 0.000 1.073 49 I HN 0.502 nan 8.210 nan 0.000 0.424 50 E N 1.418 121.581 120.200 -0.062 0.000 2.035 50 E HA -0.319 4.032 4.350 0.001 0.000 0.204 50 E C 1.991 178.390 176.600 -0.336 0.000 1.025 50 E CA 1.968 58.277 56.400 -0.153 0.000 0.835 50 E CB 0.023 29.559 29.700 -0.273 0.000 0.764 50 E HN 0.311 nan 8.360 nan 0.000 0.457 51 E N -0.045 119.945 120.200 -0.351 0.000 2.171 51 E HA -0.194 4.157 4.350 0.001 0.000 0.197 51 E C 1.992 178.522 176.600 -0.118 0.000 0.997 51 E CA 1.277 57.505 56.400 -0.288 0.000 0.810 51 E CB -0.093 29.558 29.700 -0.082 0.000 0.738 51 E HN 0.375 nan 8.360 nan 0.000 0.467 52 M N -0.656 118.885 119.600 -0.100 0.000 2.159 52 M HA -0.175 4.306 4.480 0.001 0.000 0.263 52 M C 1.838 178.053 176.300 -0.142 0.000 1.063 52 M CA 1.258 56.480 55.300 -0.130 0.000 1.110 52 M CB -0.348 32.131 32.600 -0.202 0.000 1.374 52 M HN 0.264 nan 8.290 nan 0.000 0.411 53 H N -1.290 117.773 119.070 -0.011 0.000 2.428 53 H HA -0.060 4.496 4.556 0.001 0.000 0.296 53 H C 1.811 177.236 175.328 0.161 0.000 1.062 53 H CA 1.277 57.363 56.048 0.063 0.000 1.350 53 H CB -0.314 29.501 29.762 0.087 0.000 1.403 53 H HN 0.636 nan 8.280 nan 0.000 0.533 54 H N 0.015 119.141 119.070 0.092 0.000 2.363 54 H HA 0.037 4.594 4.556 0.000 0.000 0.301 54 H C 2.430 177.768 175.328 0.016 0.000 1.074 54 H CA 0.435 56.505 56.048 0.036 0.000 1.354 54 H CB 0.292 30.080 29.762 0.044 0.000 1.397 54 H HN 0.273 nan 8.280 nan 0.000 0.516 55 A N 1.286 124.196 122.820 0.150 0.000 1.948 55 A HA -0.270 4.050 4.320 0.001 0.000 0.220 55 A C 1.961 179.568 177.584 0.040 0.000 1.177 55 A CA 2.200 54.284 52.037 0.078 0.000 0.636 55 A CB -0.529 18.496 19.000 0.041 0.000 0.815 55 A HN 0.443 nan 8.150 nan 0.000 0.449 56 D N -0.797 119.621 120.400 0.030 0.000 2.097 56 D HA -0.116 4.524 4.640 0.001 0.000 0.197 56 D C 1.951 178.258 176.300 0.012 0.000 0.984 56 D CA 1.468 55.472 54.000 0.007 0.000 0.826 56 D CB -0.123 40.671 40.800 -0.010 0.000 0.973 56 D HN 0.391 nan 8.370 nan 0.000 0.460 57 K N -0.355 120.059 120.400 0.024 0.000 2.211 57 K HA -0.119 4.202 4.320 0.001 0.000 0.204 57 K C 2.168 178.741 176.600 -0.045 0.000 1.047 57 K CA 0.678 56.954 56.287 -0.018 0.000 0.935 57 K CB -0.081 32.392 32.500 -0.045 0.000 0.728 57 K HN 0.295 nan 8.250 nan 0.000 0.452 58 L N 0.376 121.580 121.223 -0.031 0.000 2.044 58 L HA -0.148 4.192 4.340 0.001 0.000 0.205 58 L C 2.287 179.151 176.870 -0.010 0.000 1.075 58 L CA 0.971 55.788 54.840 -0.038 0.000 0.747 58 L CB -0.356 41.700 42.059 -0.004 0.000 0.903 58 L HN 0.101 nan 8.230 nan 0.000 0.435 59 I N -0.417 120.151 120.570 -0.003 0.000 2.118 59 I HA -0.378 3.792 4.170 0.001 0.000 0.241 59 I C 2.746 178.869 176.117 0.011 0.000 1.070 59 I CA 1.441 62.738 61.300 -0.004 0.000 1.327 59 I CB -0.360 37.632 38.000 -0.013 0.000 1.034 59 I HN 0.377 nan 8.210 nan 0.000 0.405 60 Q N 0.895 120.700 119.800 0.009 0.000 1.998 60 Q HA -0.349 3.991 4.340 0.001 0.000 0.209 60 Q C 2.347 178.385 176.000 0.062 0.000 1.002 60 Q CA 2.611 58.426 55.803 0.021 0.000 0.858 60 Q CB -0.146 28.588 28.738 -0.006 0.000 0.932 60 Q HN 0.283 nan 8.270 nan 0.000 0.416 61 R N 0.174 120.704 120.500 0.051 0.000 2.073 61 R HA -0.117 4.224 4.340 0.001 0.000 0.234 61 R C 2.210 178.598 176.300 0.148 0.000 1.134 61 R CA 1.820 57.992 56.100 0.120 0.000 0.952 61 R CB -0.585 29.739 30.300 0.039 0.000 0.850 61 R HN 0.441 nan 8.270 nan 0.000 0.433 62 I N 0.359 120.971 120.570 0.071 0.000 2.145 62 I HA -0.349 3.821 4.170 0.001 0.000 0.244 62 I C 2.287 178.434 176.117 0.050 0.000 1.075 62 I CA 1.682 63.012 61.300 0.050 0.000 1.332 62 I CB -0.332 37.682 38.000 0.024 0.000 1.033 62 I HN 0.254 nan 8.210 nan 0.000 0.410 63 I N -0.094 120.516 120.570 0.066 0.000 2.226 63 I HA -0.326 3.845 4.170 0.001 0.000 0.245 63 I C 2.520 178.698 176.117 0.103 0.000 1.100 63 I CA 1.527 62.870 61.300 0.072 0.000 1.374 63 I CB -0.364 37.678 38.000 0.071 0.000 1.057 63 I HN 0.230 nan 8.210 nan 0.000 0.413 64 F N 1.711 121.663 119.950 0.002 0.000 2.234 64 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 64 F C 1.931 177.736 175.800 0.009 0.000 1.087 64 F CA 1.411 59.413 58.000 0.003 0.000 1.340 64 F CB -0.310 38.687 39.000 -0.004 0.000 1.031 64 F HN -0.095 nan 8.300 nan 0.000 0.500 65 L N 0.203 121.261 121.223 -0.275 0.000 2.610 65 L HA 0.160 4.501 4.340 0.001 0.000 0.232 65 L C 1.836 178.575 176.870 -0.218 0.000 1.149 65 L CA 0.712 55.337 54.840 -0.359 0.000 0.872 65 L CB -1.206 40.770 42.059 -0.139 0.000 0.992 65 L HN 0.489 nan 8.230 nan 0.000 0.447 66 G N -0.282 108.432 108.800 -0.144 0.000 2.179 66 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 66 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 66 G C 0.603 175.495 174.900 -0.013 0.000 0.977 66 G CA -0.062 44.997 45.100 -0.068 0.000 0.641 66 G HN 0.530 nan 8.290 nan 0.000 0.533 67 G N -0.976 107.825 108.800 0.000 0.000 2.621 67 G HA2 0.508 4.468 3.960 0.001 0.000 0.271 67 G HA3 0.508 4.468 3.960 0.001 0.000 0.271 67 G C -0.344 174.610 174.900 0.089 0.000 1.236 67 G CA 0.152 45.277 45.100 0.042 0.000 0.958 67 G HN 1.043 nan 8.290 nan 0.000 0.512 68 H N 0.667 119.740 119.070 0.005 0.000 2.792 68 H HA 0.481 5.038 4.556 0.000 0.000 0.298 68 H C -2.134 173.201 175.328 0.013 0.000 1.042 68 H CA -1.759 54.294 56.048 0.007 0.000 1.300 68 H CB 1.142 30.906 29.762 0.003 0.000 1.431 68 H HN 0.253 nan 8.280 nan 0.000 0.496 69 P HA 0.069 nan 4.420 nan 0.000 0.270 69 P C -0.546 176.479 177.300 -0.458 0.000 1.223 69 P CA -0.179 62.727 63.100 -0.324 0.000 0.785 69 P CB 0.802 32.388 31.700 -0.189 0.000 0.923 70 N N 2.162 120.742 118.700 -0.199 0.000 2.623 70 N HA 0.142 4.882 4.740 0.001 0.000 0.256 70 N C -0.246 175.232 175.510 -0.054 0.000 1.045 70 N CA -0.297 52.683 53.050 -0.117 0.000 0.863 70 N CB 0.489 38.955 38.487 -0.037 0.000 1.182 70 N HN 0.097 nan 8.380 nan 0.000 0.523 71 L N 2.530 123.722 121.223 -0.052 0.000 2.607 71 L HA 0.188 4.528 4.340 0.001 0.000 0.228 71 L C 2.174 179.039 176.870 -0.009 0.000 1.123 71 L CA 0.229 55.054 54.840 -0.025 0.000 0.890 71 L CB 0.016 42.056 42.059 -0.030 0.000 1.103 71 L HN 0.488 nan 8.230 nan 0.000 0.468 72 Q N 0.985 120.784 119.800 -0.002 0.000 2.436 72 Q HA 0.031 4.372 4.340 0.001 0.000 0.209 72 Q C 0.059 176.064 176.000 0.009 0.000 0.965 72 Q CA 0.963 56.772 55.803 0.009 0.000 0.910 72 Q CB 0.257 29.010 28.738 0.024 0.000 0.980 72 Q HN 0.362 nan 8.270 nan 0.000 0.491 73 R N -0.745 119.760 120.500 0.008 0.000 2.739 73 R HA 0.582 4.923 4.340 0.001 0.000 0.271 73 R C -1.293 175.014 176.300 0.013 0.000 1.010 73 R CA -0.902 55.204 56.100 0.010 0.000 0.897 73 R CB 1.202 31.509 30.300 0.011 0.000 1.236 73 R HN 0.069 nan 8.270 nan 0.000 0.466 74 L N -1.864 119.367 121.223 0.013 0.000 2.301 74 L HA 0.657 4.997 4.340 0.001 0.000 0.249 74 L C -0.773 176.107 176.870 0.016 0.000 1.069 74 L CA -1.105 53.746 54.840 0.019 0.000 0.865 74 L CB 0.843 42.914 42.059 0.020 0.000 1.467 74 L HN 0.321 nan 8.230 nan 0.000 0.419 75 N N -0.613 118.099 118.700 0.019 0.000 2.458 75 N HA 0.491 5.232 4.740 0.001 0.000 0.271 75 N C -2.529 172.988 175.510 0.011 0.000 1.210 75 N CA -1.630 51.429 53.050 0.015 0.000 0.978 75 N CB 0.034 38.531 38.487 0.016 0.000 1.206 75 N HN 0.534 nan 8.380 nan 0.000 0.536 76 P HA 0.065 nan 4.420 nan 0.000 0.261 76 P C -0.263 177.040 177.300 0.005 0.000 1.203 76 P CA 0.333 63.437 63.100 0.007 0.000 0.767 76 P CB 0.266 31.970 31.700 0.007 0.000 0.785 77 L N 4.774 125.998 121.223 0.001 0.000 2.397 77 L HA 0.248 4.589 4.340 0.001 0.000 0.271 77 L C 1.116 177.983 176.870 -0.005 0.000 1.148 77 L CA -0.148 54.686 54.840 -0.010 0.000 0.825 77 L CB 0.428 42.474 42.059 -0.022 0.000 1.117 77 L HN 0.249 nan 8.230 nan 0.000 0.456 78 R N 4.706 125.200 120.500 -0.011 0.000 2.247 78 R HA 0.497 4.837 4.340 0.001 0.000 0.329 78 R C -0.965 175.362 176.300 0.046 0.000 1.014 78 R CA -0.299 55.815 56.100 0.023 0.000 0.907 78 R CB 0.666 30.986 30.300 0.033 0.000 1.146 78 R HN 0.499 nan 8.270 nan 0.000 0.499 79 I N 2.268 122.883 120.570 0.076 0.000 2.354 79 I HA 0.287 4.457 4.170 0.001 0.000 0.286 79 I C 0.964 177.230 176.117 0.248 0.000 1.007 79 I CA -0.561 60.835 61.300 0.160 0.000 1.167 79 I CB 1.726 39.766 38.000 0.066 0.000 1.320 79 I HN 0.594 nan 8.210 nan 0.000 0.458 80 G N 3.860 112.887 108.800 0.379 0.000 2.616 80 G HA2 0.334 4.294 3.960 0.001 0.000 0.268 80 G HA3 0.334 4.294 3.960 0.001 0.000 0.268 80 G C 0.145 175.236 174.900 0.318 0.000 1.213 80 G CA -0.112 45.126 45.100 0.230 0.000 0.926 80 G HN 0.700 nan 8.290 nan 0.000 0.523 81 Q N -1.439 118.495 119.800 0.223 0.000 2.404 81 Q HA 0.132 4.472 4.340 0.001 0.000 0.262 81 Q C 1.575 177.464 176.000 -0.186 0.000 0.846 81 Q CA 0.435 56.376 55.803 0.231 0.000 0.978 81 Q CB 0.541 29.347 28.738 0.113 0.000 1.156 81 Q HN 0.699 nan 8.270 nan 0.000 0.548 82 T N -1.981 112.472 114.554 -0.170 0.000 2.732 82 T HA 0.220 4.571 4.350 0.001 0.000 0.287 82 T C 1.031 175.612 174.700 -0.198 0.000 0.993 82 T CA -0.596 61.326 62.100 -0.297 0.000 0.966 82 T CB 0.745 69.516 68.868 -0.161 0.000 1.047 82 T HN 0.132 nan 8.240 nan 0.000 0.527 83 L N 0.052 121.163 121.223 -0.187 0.000 2.131 83 L HA 0.023 4.363 4.340 0.001 0.000 0.206 83 L C 2.866 179.695 176.870 -0.069 0.000 1.087 83 L CA 0.954 55.755 54.840 -0.065 0.000 0.767 83 L CB -0.231 41.668 42.059 -0.268 0.000 0.917 83 L HN 0.630 nan 8.230 nan 0.000 0.441 84 R N -0.055 120.384 120.500 -0.102 0.000 2.090 84 R HA -0.122 4.218 4.340 0.001 0.000 0.228 84 R C 1.907 178.157 176.300 -0.083 0.000 1.110 84 R CA 0.925 56.959 56.100 -0.109 0.000 0.973 84 R CB -0.634 29.598 30.300 -0.114 0.000 0.869 84 R HN 0.331 nan 8.270 nan 0.000 0.440 85 E N -0.095 120.067 120.200 -0.063 0.000 2.153 85 E HA -0.137 4.214 4.350 0.001 0.000 0.194 85 E C 1.456 178.022 176.600 -0.057 0.000 0.988 85 E CA 1.515 57.894 56.400 -0.035 0.000 0.811 85 E CB -0.002 29.695 29.700 -0.005 0.000 0.746 85 E HN 0.309 nan 8.360 nan 0.000 0.466 86 T N 1.052 115.533 114.554 -0.121 0.000 2.708 86 T HA -0.123 4.228 4.350 0.001 0.000 0.266 86 T C 1.868 176.426 174.700 -0.236 0.000 1.037 86 T CA 0.867 62.730 62.100 -0.396 0.000 1.146 86 T CB -0.115 68.477 68.868 -0.460 0.000 0.865 86 T HN 0.079 nan 8.240 nan 0.000 0.435 87 L N 0.864 122.016 121.223 -0.119 0.000 1.988 87 L HA -0.105 4.236 4.340 0.001 0.000 0.207 87 L C 2.601 179.442 176.870 -0.048 0.000 1.071 87 L CA 1.273 56.073 54.840 -0.067 0.000 0.744 87 L CB -0.741 41.264 42.059 -0.090 0.000 0.893 87 L HN 0.163 nan 8.230 nan 0.000 0.433 88 D N 0.544 120.914 120.400 -0.050 0.000 2.192 88 D HA -0.299 4.341 4.640 0.001 0.000 0.189 88 D C 2.134 178.434 176.300 -0.001 0.000 1.007 88 D CA 1.993 55.980 54.000 -0.021 0.000 0.859 88 D CB -0.168 40.620 40.800 -0.020 0.000 0.936 88 D HN 0.407 nan 8.370 nan 0.000 0.447 89 A N 1.333 124.153 122.820 0.001 0.000 1.865 89 A HA -0.214 4.107 4.320 0.001 0.000 0.217 89 A C 1.974 179.569 177.584 0.019 0.000 1.191 89 A CA 1.973 54.034 52.037 0.040 0.000 0.623 89 A CB -0.515 18.554 19.000 0.116 0.000 0.826 89 A HN 0.079 nan 8.150 nan 0.000 0.444 90 D N -0.510 119.881 120.400 -0.015 0.000 2.123 90 D HA -0.130 4.510 4.640 0.001 0.000 0.196 90 D C 1.857 178.134 176.300 -0.038 0.000 0.992 90 D CA 1.145 55.085 54.000 -0.101 0.000 0.833 90 D CB -0.365 40.355 40.800 -0.134 0.000 0.954 90 D HN 0.251 nan 8.370 nan 0.000 0.455 91 L N 1.610 122.833 121.223 0.001 0.000 1.941 91 L HA -0.239 4.101 4.340 0.001 0.000 0.224 91 L C 2.404 179.295 176.870 0.036 0.000 1.081 91 L CA 2.275 57.121 54.840 0.011 0.000 0.784 91 L CB -1.409 40.679 42.059 0.048 0.000 0.894 91 L HN 0.038 nan 8.230 nan 0.000 0.436 92 A N -0.844 122.022 122.820 0.078 0.000 1.969 92 A HA -0.347 3.973 4.320 0.001 0.000 0.223 92 A C 2.393 180.012 177.584 0.059 0.000 1.218 92 A CA 3.147 55.238 52.037 0.090 0.000 0.667 92 A CB -1.390 17.641 19.000 0.051 0.000 0.826 92 A HN 0.721 nan 8.150 nan 0.000 0.472 93 A N -1.041 121.787 122.820 0.015 0.000 1.855 93 A HA -0.127 4.193 4.320 0.001 0.000 0.215 93 A C 1.959 179.538 177.584 -0.008 0.000 1.191 93 A CA 1.640 53.678 52.037 0.000 0.000 0.613 93 A CB -0.474 18.515 19.000 -0.018 0.000 0.829 93 A HN 0.515 nan 8.150 nan 0.000 0.442 94 E N -0.121 120.056 120.200 -0.037 0.000 2.049 94 E HA -0.225 4.126 4.350 0.001 0.000 0.198 94 E C 1.929 178.488 176.600 -0.067 0.000 1.007 94 E CA 1.503 57.858 56.400 -0.076 0.000 0.809 94 E CB -0.743 28.869 29.700 -0.146 0.000 0.749 94 E HN 0.705 nan 8.360 nan 0.000 0.450 95 H N 1.174 120.243 119.070 -0.001 0.000 2.289 95 H HA -0.144 4.413 4.556 0.001 0.000 0.294 95 H C 1.858 177.165 175.328 -0.035 0.000 1.095 95 H CA 1.779 57.823 56.048 -0.006 0.000 1.256 95 H CB -0.390 29.372 29.762 -0.000 0.000 1.359 95 H HN 0.179 nan 8.280 nan 0.000 0.487 96 D N 0.303 120.752 120.400 0.081 0.000 2.127 96 D HA -0.168 4.472 4.640 0.001 0.000 0.190 96 D C 2.332 178.575 176.300 -0.094 0.000 1.000 96 D CA 1.630 55.630 54.000 -0.001 0.000 0.839 96 D CB -0.619 40.175 40.800 -0.009 0.000 0.955 96 D HN 0.383 nan 8.370 nan 0.000 0.446 97 A N 0.695 123.415 122.820 -0.167 0.000 1.859 97 A HA -0.291 4.030 4.320 0.001 0.000 0.217 97 A C 2.175 179.409 177.584 -0.584 0.000 1.198 97 A CA 2.403 54.165 52.037 -0.458 0.000 0.629 97 A CB -0.794 17.999 19.000 -0.345 0.000 0.830 97 A HN 0.218 nan 8.150 nan 0.000 0.446 98 R N -1.239 119.138 120.500 -0.204 0.000 2.103 98 R HA -0.148 4.192 4.340 0.001 0.000 0.242 98 R C 2.176 178.479 176.300 0.005 0.000 1.142 98 R CA 2.090 58.189 56.100 -0.002 0.000 0.960 98 R CB -0.729 29.627 30.300 0.093 0.000 0.858 98 R HN 0.485 nan 8.270 nan 0.000 0.439 99 T N 1.332 115.879 114.554 -0.011 0.000 2.759 99 T HA -0.149 4.202 4.350 0.001 0.000 0.269 99 T C 1.624 176.312 174.700 -0.019 0.000 1.042 99 T CA 1.391 63.492 62.100 0.002 0.000 1.140 99 T CB -0.164 68.708 68.868 0.006 0.000 0.864 99 T HN 0.241 nan 8.240 nan 0.000 0.455 100 L N -0.062 121.113 121.223 -0.080 0.000 2.056 100 L HA -0.012 4.329 4.340 0.001 0.000 0.207 100 L C 2.036 178.919 176.870 0.022 0.000 1.078 100 L CA 1.729 56.545 54.840 -0.041 0.000 0.749 100 L CB -0.708 41.292 42.059 -0.099 0.000 0.901 100 L HN 0.191 nan 8.230 nan 0.000 0.433 101 Y N -0.055 120.235 120.300 -0.017 0.000 2.200 101 Y HA -0.181 4.370 4.550 0.001 0.000 0.290 101 Y C 2.618 178.417 175.900 -0.168 0.000 1.137 101 Y CA 1.146 59.207 58.100 -0.065 0.000 1.163 101 Y CB -0.930 37.604 38.460 0.123 0.000 0.988 101 Y HN 0.329 nan 8.280 nan 0.000 0.518 102 I N -0.185 120.441 120.570 0.093 0.000 2.226 102 I HA -0.297 3.873 4.170 0.001 0.000 0.245 102 I C 2.324 178.388 176.117 -0.089 0.000 1.100 102 I CA 1.944 63.253 61.300 0.016 0.000 1.374 102 I CB -0.190 37.835 38.000 0.042 0.000 1.057 102 I HN 0.268 nan 8.210 nan 0.000 0.413 103 E N 0.885 121.017 120.200 -0.114 0.000 2.046 103 E HA -0.194 4.157 4.350 0.001 0.000 0.190 103 E C 2.237 178.555 176.600 -0.471 0.000 0.982 103 E CA 1.157 57.453 56.400 -0.173 0.000 0.800 103 E CB -0.122 29.548 29.700 -0.050 0.000 0.756 103 E HN 0.652 nan 8.360 nan 0.000 0.449 104 A N 1.672 124.024 122.820 -0.781 0.000 1.933 104 A HA -0.244 4.076 4.320 0.001 0.000 0.218 104 A C 2.100 179.128 177.584 -0.927 0.000 1.175 104 A CA 1.948 53.138 52.037 -1.411 0.000 0.628 104 A CB -0.611 17.402 19.000 -1.645 0.000 0.814 104 A HN 0.292 nan 8.150 nan 0.000 0.444 105 R N 0.255 120.374 120.500 -0.635 0.000 2.105 105 R HA -0.143 4.197 4.340 0.001 0.000 0.239 105 R C 1.160 177.396 176.300 -0.107 0.000 1.135 105 R CA 2.158 58.147 56.100 -0.185 0.000 0.967 105 R CB -0.706 29.596 30.300 0.003 0.000 0.861 105 R HN 0.388 nan 8.270 nan 0.000 0.442 106 D N -0.339 119.973 120.400 -0.146 0.000 2.123 106 D HA -0.144 4.496 4.640 0.001 0.000 0.200 106 D C 1.699 177.951 176.300 -0.081 0.000 0.976 106 D CA 1.532 55.484 54.000 -0.079 0.000 0.831 106 D CB -0.467 40.296 40.800 -0.063 0.000 0.974 106 D HN 0.492 nan 8.370 nan 0.000 0.469 107 H N 0.044 118.975 119.070 -0.233 0.000 2.352 107 H HA -0.127 4.429 4.556 0.000 0.000 0.299 107 H C 2.059 177.329 175.328 -0.098 0.000 1.097 107 H CA 2.115 58.068 56.048 -0.158 0.000 1.311 107 H CB -0.116 29.504 29.762 -0.235 0.000 1.377 107 H HN 0.093 nan 8.280 nan 0.000 0.504 108 C N 0.277 119.571 119.300 -0.011 0.000 2.446 108 C HA -0.068 4.393 4.460 0.001 0.000 0.277 108 C C 2.603 177.524 174.990 -0.116 0.000 1.275 108 C CA 1.077 60.092 59.018 -0.006 0.000 1.727 108 C CB -0.752 27.051 27.740 0.104 0.000 2.010 108 C HN 0.746 nan 8.230 nan 0.000 0.486 109 E N 1.582 121.754 120.200 -0.048 0.000 2.130 109 E HA -0.253 4.097 4.350 0.001 0.000 0.196 109 E C 1.751 178.308 176.600 -0.072 0.000 0.998 109 E CA 1.705 58.109 56.400 0.007 0.000 0.806 109 E CB -0.102 29.644 29.700 0.075 0.000 0.738 109 E HN 0.425 nan 8.360 nan 0.000 0.459 110 K N -0.573 119.750 120.400 -0.127 0.000 2.418 110 K HA 0.051 4.371 4.320 0.001 0.000 0.195 110 K C 1.554 178.034 176.600 -0.199 0.000 1.035 110 K CA 0.842 57.042 56.287 -0.145 0.000 1.003 110 K CB 0.516 32.925 32.500 -0.152 0.000 0.793 110 K HN 0.278 nan 8.250 nan 0.000 0.494 111 V N -2.768 116.992 119.914 -0.257 0.000 3.647 111 V HA 0.242 4.362 4.120 0.001 0.000 0.279 111 V C 0.073 176.028 176.094 -0.231 0.000 1.314 111 V CA -0.317 61.854 62.300 -0.214 0.000 1.125 111 V CB -0.603 31.112 31.823 -0.180 0.000 0.907 111 V HN 0.253 nan 8.190 nan 0.000 0.434 112 R N 0.464 120.741 120.500 -0.373 0.000 3.656 112 R HA -0.173 4.168 4.340 0.001 0.000 0.297 112 R C -0.109 175.737 176.300 -0.757 0.000 1.166 112 R CA 1.073 56.745 56.100 -0.714 0.000 0.799 112 R CB -2.116 28.017 30.300 -0.277 0.000 1.285 112 R HN 0.702 nan 8.270 nan 0.000 0.477 113 D N -0.104 119.977 120.400 -0.531 0.000 2.524 113 D HA 0.117 4.758 4.640 0.001 0.000 0.222 113 D C 0.567 176.713 176.300 -0.256 0.000 1.142 113 D CA -0.351 53.481 54.000 -0.280 0.000 0.973 113 D CB 0.185 40.932 40.800 -0.088 0.000 1.025 113 D HN 0.138 nan 8.370 nan 0.000 0.519 114 Y N 2.030 122.358 120.300 0.046 0.000 2.242 114 Y HA 0.028 4.578 4.550 0.001 0.000 0.291 114 Y C -0.678 175.245 175.900 0.037 0.000 1.137 114 Y CA 0.538 58.661 58.100 0.039 0.000 1.181 114 Y CB -1.385 37.090 38.460 0.025 0.000 0.989 114 Y HN 0.419 nan 8.280 nan 0.000 0.527 115 P HA -0.081 nan 4.420 nan 0.000 0.217 115 P C 1.618 178.944 177.300 0.044 0.000 1.151 115 P CA 1.933 65.087 63.100 0.089 0.000 0.828 115 P CB 0.086 31.834 31.700 0.080 0.000 0.788 116 S N -0.207 115.526 115.700 0.055 0.000 2.382 116 S HA -0.164 4.306 4.470 0.001 0.000 0.228 116 S C 1.884 176.538 174.600 0.090 0.000 1.027 116 S CA 1.094 59.306 58.200 0.020 0.000 0.991 116 S CB -0.623 62.640 63.200 0.104 0.000 0.823 116 S HN 0.238 nan 8.310 nan 0.000 0.469 117 K N 1.022 121.516 120.400 0.157 0.000 2.057 117 K HA 0.023 4.344 4.320 0.001 0.000 0.207 117 K C 1.924 178.611 176.600 0.144 0.000 1.049 117 K CA 1.189 57.598 56.287 0.204 0.000 0.931 117 K CB -0.175 32.447 32.500 0.204 0.000 0.714 117 K HN 0.338 nan 8.250 nan 0.000 0.440 118 M N 0.626 120.277 119.600 0.085 0.000 2.562 118 M HA -0.084 4.397 4.480 0.001 0.000 0.257 118 M C 1.847 178.122 176.300 -0.042 0.000 1.099 118 M CA 0.312 55.630 55.300 0.031 0.000 1.099 118 M CB 0.083 32.698 32.600 0.024 0.000 1.427 118 M HN 0.153 nan 8.290 nan 0.000 0.489 119 L N -0.155 121.002 121.223 -0.110 0.000 2.049 119 L HA -0.012 4.328 4.340 0.001 0.000 0.203 119 L C 1.790 178.484 176.870 -0.293 0.000 1.074 119 L CA 1.990 56.674 54.840 -0.259 0.000 0.749 119 L CB -0.638 41.181 42.059 -0.400 0.000 0.907 119 L HN 0.085 nan 8.230 nan 0.000 0.439 120 F N 0.417 120.288 119.950 -0.132 0.000 2.269 120 F HA -0.146 4.381 4.527 0.001 0.000 0.301 120 F C 2.476 178.211 175.800 -0.108 0.000 1.082 120 F CA 1.350 59.246 58.000 -0.173 0.000 1.360 120 F CB -0.579 38.356 39.000 -0.108 0.000 1.041 120 F HN 0.252 nan 8.300 nan 0.000 0.512 121 E N -0.307 119.958 120.200 0.108 0.000 2.112 121 E HA -0.128 4.222 4.350 0.001 0.000 0.190 121 E C 1.979 178.587 176.600 0.013 0.000 0.979 121 E CA 0.678 57.118 56.400 0.067 0.000 0.814 121 E CB -0.081 29.655 29.700 0.060 0.000 0.762 121 E HN 0.339 nan 8.360 nan 0.000 0.460 122 E N 0.559 120.733 120.200 -0.043 0.000 2.347 122 E HA -0.085 4.266 4.350 0.001 0.000 0.196 122 E C 2.012 178.540 176.600 -0.120 0.000 1.008 122 E CA 0.273 56.626 56.400 -0.078 0.000 0.852 122 E CB 0.178 29.814 29.700 -0.108 0.000 0.783 122 E HN 0.298 nan 8.360 nan 0.000 0.505 123 L N 0.377 121.507 121.223 -0.155 0.000 2.095 123 L HA -0.049 4.292 4.340 0.001 0.000 0.204 123 L C 2.278 179.158 176.870 0.017 0.000 1.080 123 L CA 0.515 55.228 54.840 -0.212 0.000 0.759 123 L CB -0.050 41.724 42.059 -0.475 0.000 0.914 123 L HN 0.081 nan 8.230 nan 0.000 0.439 124 I N -0.371 120.254 120.570 0.091 0.000 2.226 124 I HA -0.296 3.874 4.170 0.001 0.000 0.245 124 I C 2.748 178.952 176.117 0.145 0.000 1.100 124 I CA 1.163 62.577 61.300 0.190 0.000 1.374 124 I CB -0.663 37.437 38.000 0.167 0.000 1.057 124 I HN 0.240 nan 8.210 nan 0.000 0.413 125 A N 0.547 123.421 122.820 0.090 0.000 1.883 125 A HA -0.275 4.046 4.320 0.001 0.000 0.217 125 A C 2.098 179.743 177.584 0.101 0.000 1.186 125 A CA 2.005 54.089 52.037 0.077 0.000 0.624 125 A CB -0.795 18.230 19.000 0.042 0.000 0.822 125 A HN 0.400 nan 8.150 nan 0.000 0.444 126 D N -0.507 119.955 120.400 0.105 0.000 2.160 126 D HA -0.197 4.443 4.640 0.001 0.000 0.189 126 D C 1.816 178.258 176.300 0.238 0.000 1.003 126 D CA 1.896 56.001 54.000 0.176 0.000 0.846 126 D CB -0.072 40.888 40.800 0.266 0.000 0.949 126 D HN 0.461 nan 8.370 nan 0.000 0.446 127 E N 0.661 121.022 120.200 0.269 0.000 2.152 127 E HA -0.094 4.256 4.350 0.001 0.000 0.192 127 E C 2.047 178.769 176.600 0.203 0.000 0.983 127 E CA 0.424 56.988 56.400 0.273 0.000 0.818 127 E CB -0.370 29.490 29.700 0.267 0.000 0.758 127 E HN 0.496 nan 8.360 nan 0.000 0.467 128 E N 0.314 120.611 120.200 0.161 0.000 2.110 128 E HA -0.104 4.246 4.350 0.001 0.000 0.193 128 E C 2.071 178.749 176.600 0.131 0.000 0.988 128 E CA 0.991 57.462 56.400 0.119 0.000 0.804 128 E CB -0.172 29.591 29.700 0.105 0.000 0.745 128 E HN 0.308 nan 8.360 nan 0.000 0.458 129 G N -0.446 108.437 108.800 0.137 0.000 2.421 129 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 129 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 129 G C 1.192 176.196 174.900 0.174 0.000 1.143 129 G CA 0.836 46.007 45.100 0.119 0.000 0.784 129 G HN 0.313 nan 8.290 nan 0.000 0.541 130 H N 0.249 119.379 119.070 0.100 0.000 2.270 130 H HA -0.010 4.546 4.556 0.001 0.000 0.299 130 H C 2.647 178.101 175.328 0.211 0.000 1.077 130 H CA 1.485 57.619 56.048 0.143 0.000 1.294 130 H CB -0.029 29.805 29.762 0.120 0.000 1.371 130 H HN 0.273 nan 8.280 nan 0.000 0.491 131 I N 0.428 121.167 120.570 0.281 0.000 2.074 131 I HA -0.382 3.788 4.170 0.001 0.000 0.238 131 I C 2.390 178.586 176.117 0.132 0.000 1.037 131 I CA 1.811 63.176 61.300 0.109 0.000 1.301 131 I CB -0.542 37.425 38.000 -0.056 0.000 1.016 131 I HN 0.447 nan 8.210 nan 0.000 0.400 132 D N 0.267 120.748 120.400 0.135 0.000 2.191 132 D HA -0.323 4.318 4.640 0.001 0.000 0.190 132 D C 2.032 178.416 176.300 0.140 0.000 1.007 132 D CA 2.091 56.163 54.000 0.121 0.000 0.865 132 D CB -0.350 40.520 40.800 0.117 0.000 0.929 132 D HN 0.496 nan 8.370 nan 0.000 0.447 133 Y N 0.645 120.991 120.300 0.077 0.000 2.109 133 Y HA -0.098 4.452 4.550 0.001 0.000 0.285 133 Y C 2.234 178.189 175.900 0.091 0.000 1.131 133 Y CA 1.683 59.830 58.100 0.079 0.000 1.121 133 Y CB -0.663 37.845 38.460 0.080 0.000 0.987 133 Y HN 0.042 nan 8.280 nan 0.000 0.495 134 L N 0.376 121.530 121.223 -0.116 0.000 2.079 134 L HA -0.233 4.108 4.340 0.001 0.000 0.210 134 L C 2.180 178.939 176.870 -0.186 0.000 1.081 134 L CA 1.927 56.626 54.840 -0.234 0.000 0.752 134 L CB -0.654 41.445 42.059 0.065 0.000 0.896 134 L HN 0.320 nan 8.230 nan 0.000 0.433 135 E N -0.862 119.292 120.200 -0.076 0.000 2.478 135 E HA -0.111 4.240 4.350 0.001 0.000 0.198 135 E C 1.805 178.352 176.600 -0.089 0.000 1.046 135 E CA 0.933 57.299 56.400 -0.058 0.000 0.870 135 E CB 0.053 29.754 29.700 0.003 0.000 0.818 135 E HN 0.437 nan 8.360 nan 0.000 0.527 136 T N 0.501 114.976 114.554 -0.131 0.000 3.031 136 T HA -0.049 4.302 4.350 0.001 0.000 0.254 136 T C 1.642 176.244 174.700 -0.163 0.000 1.060 136 T CA 0.349 62.383 62.100 -0.110 0.000 1.135 136 T CB 0.167 69.002 68.868 -0.055 0.000 0.896 136 T HN 0.041 nan 8.240 nan 0.000 0.472 137 Q N 1.115 120.752 119.800 -0.272 0.000 2.079 137 Q HA 0.108 4.449 4.340 0.001 0.000 0.200 137 Q C 2.338 178.086 176.000 -0.420 0.000 0.974 137 Q CA 1.132 56.748 55.803 -0.311 0.000 0.840 137 Q CB -0.543 28.013 28.738 -0.303 0.000 0.898 137 Q HN 0.522 nan 8.270 nan 0.000 0.430 138 I N 1.050 121.437 120.570 -0.305 0.000 2.315 138 I HA -0.210 3.960 4.170 0.001 0.000 0.248 138 I C 2.052 178.045 176.117 -0.206 0.000 1.117 138 I CA 0.949 62.090 61.300 -0.266 0.000 1.404 138 I CB -0.278 37.620 38.000 -0.170 0.000 1.071 138 I HN 0.090 nan 8.210 nan 0.000 0.419 139 D N 1.223 121.531 120.400 -0.154 0.000 2.123 139 D HA -0.198 4.443 4.640 0.001 0.000 0.196 139 D C 2.006 178.242 176.300 -0.106 0.000 0.992 139 D CA 1.306 55.245 54.000 -0.102 0.000 0.833 139 D CB 0.027 40.787 40.800 -0.066 0.000 0.954 139 D HN 0.195 nan 8.370 nan 0.000 0.455 140 L N -0.167 120.975 121.223 -0.134 0.000 2.240 140 L HA 0.101 4.442 4.340 0.001 0.000 0.211 140 L C 2.239 179.024 176.870 -0.143 0.000 1.106 140 L CA 0.966 55.752 54.840 -0.089 0.000 0.793 140 L CB -0.390 41.661 42.059 -0.013 0.000 0.927 140 L HN 0.004 nan 8.230 nan 0.000 0.446 141 M N -0.751 118.661 119.600 -0.313 0.000 2.067 141 M HA -0.138 4.342 4.480 0.001 0.000 0.260 141 M C 2.174 178.389 176.300 -0.142 0.000 1.069 141 M CA 1.850 56.968 55.300 -0.304 0.000 1.117 141 M CB -1.075 31.271 32.600 -0.423 0.000 1.334 141 M HN 0.460 nan 8.290 nan 0.000 0.407 142 G N -0.599 108.126 108.800 -0.125 0.000 2.503 142 G HA2 -0.244 3.717 3.960 0.001 0.000 0.221 142 G HA3 -0.244 3.717 3.960 0.001 0.000 0.221 142 G C 1.564 176.435 174.900 -0.049 0.000 1.131 142 G CA 1.585 46.639 45.100 -0.076 0.000 0.756 142 G HN 0.457 nan 8.290 nan 0.000 0.572 143 S N 0.309 115.984 115.700 -0.043 0.000 2.356 143 S HA 0.022 4.492 4.470 0.001 0.000 0.219 143 S C 2.191 176.789 174.600 -0.003 0.000 1.036 143 S CA 1.041 59.230 58.200 -0.019 0.000 0.965 143 S CB -0.130 63.063 63.200 -0.012 0.000 0.864 143 S HN 0.607 nan 8.310 nan 0.000 0.471 144 I N -1.057 119.519 120.570 0.010 0.000 3.860 144 I HA 0.501 4.671 4.170 0.001 0.000 0.319 144 I C 0.735 176.871 176.117 0.031 0.000 1.279 144 I CA 0.052 61.370 61.300 0.030 0.000 1.220 144 I CB -0.316 37.720 38.000 0.059 0.000 1.027 144 I HN 0.244 nan 8.210 nan 0.000 0.428 145 G N 2.139 110.948 108.800 0.015 0.000 2.784 145 G HA2 -0.139 3.822 3.960 0.001 0.000 0.686 145 G HA3 -0.139 3.822 3.960 0.001 0.000 0.686 145 G C 0.007 174.922 174.900 0.025 0.000 1.156 145 G CA -0.275 44.832 45.100 0.012 0.000 0.757 145 G HN 0.327 nan 8.290 nan 0.000 0.642 146 E N 0.608 120.807 120.200 -0.001 0.000 2.472 146 E HA -0.141 4.209 4.350 0.001 0.000 0.200 146 E C 1.869 178.489 176.600 0.034 0.000 1.046 146 E CA 1.310 57.703 56.400 -0.011 0.000 0.871 146 E CB 0.436 30.110 29.700 -0.044 0.000 0.806 146 E HN 0.717 nan 8.360 nan 0.000 0.533 147 Q N 0.568 120.397 119.800 0.048 0.000 2.387 147 Q HA 0.026 4.366 4.340 0.001 0.000 0.208 147 Q C 1.820 177.868 176.000 0.080 0.000 0.935 147 Q CA 0.051 55.891 55.803 0.061 0.000 0.891 147 Q CB 0.345 29.108 28.738 0.042 0.000 1.007 147 Q HN 0.142 nan 8.270 nan 0.000 0.548 148 N N 0.176 118.920 118.700 0.074 0.000 2.223 148 N HA -0.201 4.540 4.740 0.001 0.000 0.185 148 N C 1.568 177.125 175.510 0.079 0.000 1.016 148 N CA 1.103 54.194 53.050 0.069 0.000 0.863 148 N CB -0.222 38.301 38.487 0.059 0.000 0.983 148 N HN 0.297 nan 8.380 nan 0.000 0.429 149 Y N 1.994 122.284 120.300 -0.016 0.000 2.256 149 Y HA -0.137 4.413 4.550 0.001 0.000 0.288 149 Y C 2.389 178.261 175.900 -0.048 0.000 1.155 149 Y CA 1.566 59.643 58.100 -0.038 0.000 1.203 149 Y CB -0.549 37.867 38.460 -0.074 0.000 0.980 149 Y HN -0.020 nan 8.280 nan 0.000 0.530 150 G N 0.130 108.909 108.800 -0.034 0.000 2.394 150 G HA2 -0.282 3.678 3.960 0.001 0.000 0.214 150 G HA3 -0.282 3.678 3.960 0.001 0.000 0.214 150 G C 1.745 176.769 174.900 0.206 0.000 1.176 150 G CA 0.798 45.872 45.100 -0.043 0.000 0.786 150 G HN 0.546 nan 8.290 nan 0.000 0.533 151 M N -0.163 119.521 119.600 0.140 0.000 2.202 151 M HA 0.036 4.516 4.480 0.001 0.000 0.262 151 M C 2.273 178.591 176.300 0.030 0.000 1.063 151 M CA 1.377 56.735 55.300 0.096 0.000 1.097 151 M CB -0.193 32.444 32.600 0.063 0.000 1.382 151 M HN 0.162 nan 8.290 nan 0.000 0.413 152 L N 1.797 122.993 121.223 -0.045 0.000 1.994 152 L HA -0.152 4.189 4.340 0.001 0.000 0.208 152 L C 1.874 178.695 176.870 -0.081 0.000 1.071 152 L CA 1.986 56.778 54.840 -0.080 0.000 0.745 152 L CB -1.075 40.891 42.059 -0.155 0.000 0.892 152 L HN 0.449 nan 8.230 nan 0.000 0.431 153 N N 0.069 118.680 118.700 -0.149 0.000 2.521 153 N HA 0.064 4.804 4.740 0.001 0.000 0.188 153 N C 0.386 175.966 175.510 0.117 0.000 1.146 153 N CA 0.680 53.694 53.050 -0.060 0.000 0.893 153 N CB -0.137 38.240 38.487 -0.184 0.000 0.975 153 N HN 0.390 nan 8.380 nan 0.000 0.451 154 A N 1.065 123.976 122.820 0.152 0.000 2.354 154 A HA 0.259 4.579 4.320 0.001 0.000 0.269 154 A C 0.379 177.996 177.584 0.054 0.000 1.109 154 A CA -0.277 51.843 52.037 0.137 0.000 0.800 154 A CB 0.752 19.817 19.000 0.108 0.000 1.045 154 A HN 0.044 nan 8.150 nan 0.000 0.489 155 K N 2.371 122.793 120.400 0.036 0.000 2.218 155 K HA 0.374 4.694 4.320 0.001 0.000 0.276 155 K C -1.991 174.609 176.600 0.000 0.000 1.022 155 K CA -1.282 55.012 56.287 0.011 0.000 0.946 155 K CB 0.537 33.044 32.500 0.011 0.000 1.000 155 K HN 0.628 nan 8.250 nan 0.000 0.468 156 P HA 0.032 nan 4.420 nan 0.000 0.275 156 P C -0.369 176.926 177.300 -0.007 0.000 1.266 156 P CA -0.295 62.802 63.100 -0.005 0.000 0.793 156 P CB 0.560 32.258 31.700 -0.004 0.000 1.074 157 A N -0.283 122.532 122.820 -0.008 0.000 2.253 157 A HA -0.046 4.275 4.320 0.001 0.000 0.203 157 A C 0.501 178.083 177.584 -0.003 0.000 1.272 157 A CA 0.376 52.409 52.037 -0.007 0.000 0.847 157 A CB -1.400 17.595 19.000 -0.008 0.000 0.772 157 A HN 0.634 nan 8.150 nan 0.000 0.494 158 D N 0.000 120.398 120.400 -0.003 0.000 6.856 158 D HA 0.000 4.640 4.640 0.001 0.000 0.175 158 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 158 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683