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 3bwg_1_C DATA FIRST_RESID 3 DATA SEQUENCE KYQQIATEIE TYIEEHQLQQ GDKLPVLETL XAQFEVSKST ITKSLELLEQ DATA SEQUENCE KGAIFQVRGS GIFVRKHKRK GYISLLSXXX XXXXLEDFNV TSKVIELDVR DATA SEQUENCE KPTPEAAENL NIGXDEDIYY VKRVRYINGQ TLCYEESYYT KSIVTYLNNE DATA SEQUENCE IVSHSIFHYI REGLGLKIGF SDLFLHVGQL NEEEAEYLGL EAGLPKLYIE DATA SEQUENCE SIFHLTNGQP FDYSKISYNY EQSQFVVQAN S 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.550 176.600 -0.083 0.000 0.988 3 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 3 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 4 Y N 1.685 121.974 120.300 -0.018 0.000 2.457 4 Y HA 0.390 4.940 4.550 -0.001 0.000 0.263 4 Y C 1.398 177.279 175.900 -0.032 0.000 1.164 4 Y CA -0.039 58.046 58.100 -0.025 0.000 1.274 4 Y CB -0.223 38.227 38.460 -0.017 0.000 1.097 4 Y HN 0.099 nan 8.280 nan 0.000 0.523 5 Q N 0.513 120.118 119.800 -0.325 0.000 2.089 5 Q HA -0.106 4.234 4.340 -0.001 0.000 0.195 5 Q C 2.036 177.971 176.000 -0.109 0.000 0.963 5 Q CA 1.048 56.732 55.803 -0.198 0.000 0.834 5 Q CB -0.176 28.397 28.738 -0.274 0.000 0.906 5 Q HN 0.498 nan 8.270 nan 0.000 0.452 6 Q N 0.515 120.244 119.800 -0.118 0.000 2.062 6 Q HA -0.216 4.124 4.340 -0.001 0.000 0.209 6 Q C 2.129 178.065 176.000 -0.106 0.000 0.996 6 Q CA 1.433 57.182 55.803 -0.089 0.000 0.859 6 Q CB -0.188 28.506 28.738 -0.073 0.000 0.920 6 Q HN 0.339 nan 8.270 nan 0.000 0.415 7 I N 0.471 120.976 120.570 -0.107 0.000 2.394 7 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 7 I C 2.279 178.263 176.117 -0.222 0.000 1.136 7 I CA 1.055 62.241 61.300 -0.190 0.000 1.425 7 I CB -0.564 37.367 38.000 -0.115 0.000 1.079 7 I HN 0.096 nan 8.210 nan 0.000 0.425 8 A N -0.208 122.552 122.820 -0.100 0.000 1.908 8 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 8 A C 2.401 179.931 177.584 -0.090 0.000 1.181 8 A CA 2.557 54.552 52.037 -0.069 0.000 0.627 8 A CB -1.247 17.760 19.000 0.010 0.000 0.818 8 A HN 0.430 nan 8.150 nan 0.000 0.445 9 T N 0.604 115.105 114.554 -0.088 0.000 2.904 9 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 9 T C 1.672 176.321 174.700 -0.085 0.000 1.059 9 T CA 1.374 63.435 62.100 -0.065 0.000 1.137 9 T CB -0.268 68.571 68.868 -0.048 0.000 0.879 9 T HN 0.886 nan 8.240 nan 0.000 0.467 10 E N 1.042 121.138 120.200 -0.174 0.000 2.299 10 E HA 0.043 4.392 4.350 -0.001 0.000 0.193 10 E C 1.948 178.376 176.600 -0.287 0.000 0.998 10 E CA 0.412 56.684 56.400 -0.214 0.000 0.851 10 E CB -0.513 29.030 29.700 -0.261 0.000 0.795 10 E HN 0.433 nan 8.360 nan 0.000 0.492 11 I N 1.918 122.269 120.570 -0.365 0.000 2.179 11 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 11 I C 2.297 178.457 176.117 0.072 0.000 1.088 11 I CA 1.537 62.750 61.300 -0.145 0.000 1.357 11 I CB -0.218 37.698 38.000 -0.140 0.000 1.051 11 I HN 0.083 nan 8.210 nan 0.000 0.409 12 E N 0.184 120.397 120.200 0.021 0.000 2.077 12 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 12 E C 2.135 178.783 176.600 0.080 0.000 0.989 12 E CA 1.799 58.232 56.400 0.055 0.000 0.800 12 E CB -0.185 29.527 29.700 0.022 0.000 0.746 12 E HN 0.440 nan 8.360 nan 0.000 0.452 13 T N 0.534 115.130 114.554 0.071 0.000 2.665 13 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 13 T C 1.554 176.357 174.700 0.172 0.000 1.035 13 T CA 1.602 63.758 62.100 0.094 0.000 1.151 13 T CB -0.511 68.406 68.868 0.083 0.000 0.862 13 T HN 0.296 nan 8.240 nan 0.000 0.438 14 Y N 1.523 121.914 120.300 0.152 0.000 2.053 14 Y HA -0.199 4.351 4.550 -0.001 0.000 0.277 14 Y C 2.124 178.172 175.900 0.246 0.000 1.159 14 Y CA 1.296 59.564 58.100 0.279 0.000 1.125 14 Y CB -0.524 38.142 38.460 0.344 0.000 0.969 14 Y HN 0.168 nan 8.280 nan 0.000 0.492 15 I N 0.321 121.078 120.570 0.313 0.000 2.151 15 I HA -0.372 3.798 4.170 -0.001 0.000 0.243 15 I C 2.482 178.637 176.117 0.064 0.000 1.080 15 I CA 1.907 63.309 61.300 0.171 0.000 1.339 15 I CB -0.568 37.529 38.000 0.162 0.000 1.039 15 I HN 0.376 nan 8.210 nan 0.000 0.409 16 E N 0.463 120.697 120.200 0.056 0.000 2.021 16 E HA -0.264 4.086 4.350 -0.001 0.000 0.200 16 E C 2.235 178.817 176.600 -0.030 0.000 1.015 16 E CA 1.472 57.881 56.400 0.015 0.000 0.824 16 E CB -0.112 29.599 29.700 0.018 0.000 0.762 16 E HN 0.397 nan 8.360 nan 0.000 0.454 17 E N 0.195 120.364 120.200 -0.052 0.000 2.049 17 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 17 E C 1.800 178.225 176.600 -0.290 0.000 1.007 17 E CA 1.404 57.705 56.400 -0.164 0.000 0.809 17 E CB -0.341 29.248 29.700 -0.184 0.000 0.749 17 E HN 0.408 nan 8.360 nan 0.000 0.450 18 H N 0.492 119.405 119.070 -0.262 0.000 2.556 18 H HA 0.102 4.658 4.556 -0.001 0.000 0.273 18 H C 0.016 175.257 175.328 -0.145 0.000 1.030 18 H CA 0.163 56.049 56.048 -0.270 0.000 1.156 18 H CB -0.184 29.263 29.762 -0.524 0.000 1.326 18 H HN 0.139 nan 8.280 nan 0.000 0.609 19 Q N 0.417 120.194 119.800 -0.039 0.000 2.423 19 Q HA -0.200 4.139 4.340 -0.001 0.000 0.332 19 Q C -0.769 175.244 176.000 0.022 0.000 1.355 19 Q CA 0.078 55.876 55.803 -0.009 0.000 0.947 19 Q CB -1.282 27.444 28.738 -0.021 0.000 1.189 19 Q HN 0.568 nan 8.270 nan 0.000 0.418 20 L N 0.309 121.556 121.223 0.039 0.000 2.399 20 L HA 0.442 4.782 4.340 -0.001 0.000 0.266 20 L C 0.384 177.294 176.870 0.067 0.000 1.114 20 L CA -0.461 54.416 54.840 0.062 0.000 0.804 20 L CB 0.983 43.094 42.059 0.087 0.000 1.146 20 L HN 0.168 nan 8.230 nan 0.000 0.451 21 Q N 0.412 120.259 119.800 0.079 0.000 2.433 21 Q HA 0.254 4.594 4.340 -0.001 0.000 0.279 21 Q C -0.929 175.143 176.000 0.119 0.000 1.105 21 Q CA -0.701 55.152 55.803 0.083 0.000 0.815 21 Q CB 1.969 30.748 28.738 0.069 0.000 1.403 21 Q HN 0.427 nan 8.270 nan 0.000 0.435 22 Q N 0.441 120.319 119.800 0.130 0.000 2.398 22 Q HA 0.201 4.540 4.340 -0.001 0.000 0.329 22 Q C 0.431 176.576 176.000 0.241 0.000 1.079 22 Q CA 1.773 57.697 55.803 0.203 0.000 1.041 22 Q CB -0.306 28.529 28.738 0.161 0.000 1.084 22 Q HN 0.851 nan 8.270 nan 0.000 0.386 23 G N 3.267 112.296 108.800 0.383 0.000 2.176 23 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.232 23 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.232 23 G C -0.585 174.466 174.900 0.252 0.000 0.986 23 G CA -0.053 45.260 45.100 0.355 0.000 0.643 23 G HN 0.691 nan 8.290 nan 0.000 0.522 24 D N 1.501 122.028 120.400 0.212 0.000 2.308 24 D HA 0.468 5.107 4.640 -0.001 0.000 0.251 24 D C 0.803 177.209 176.300 0.175 0.000 1.127 24 D CA -0.093 54.015 54.000 0.180 0.000 0.876 24 D CB 1.067 41.938 40.800 0.117 0.000 1.176 24 D HN 0.531 nan 8.370 nan 0.000 0.446 25 K N 1.620 122.107 120.400 0.145 0.000 2.383 25 K HA 0.210 4.530 4.320 -0.001 0.000 0.286 25 K C -0.228 176.289 176.600 -0.138 0.000 1.051 25 K CA -0.607 55.599 56.287 -0.135 0.000 0.974 25 K CB 0.221 32.655 32.500 -0.110 0.000 0.968 25 K HN 0.084 nan 8.250 nan 0.000 0.475 26 L N 4.843 125.922 121.223 -0.240 0.000 2.461 26 L HA 0.225 4.565 4.340 -0.001 0.000 0.272 26 L C -1.825 174.937 176.870 -0.180 0.000 1.197 26 L CA -1.917 52.831 54.840 -0.155 0.000 0.836 26 L CB -0.559 41.391 42.059 -0.180 0.000 1.105 26 L HN 0.739 nan 8.230 nan 0.000 0.477 27 P HA 0.009 nan 4.420 nan 0.000 0.267 27 P C -0.394 176.805 177.300 -0.168 0.000 1.201 27 P CA -0.374 62.636 63.100 -0.151 0.000 0.775 27 P CB 0.155 31.753 31.700 -0.170 0.000 0.854 28 V N 2.684 122.515 119.914 -0.138 0.000 3.103 28 V HA -0.207 3.912 4.120 -0.001 0.000 0.292 28 V C 2.265 178.289 176.094 -0.118 0.000 1.269 28 V CA 0.336 62.564 62.300 -0.121 0.000 1.370 28 V CB -0.685 31.083 31.823 -0.092 0.000 0.945 28 V HN 0.498 nan 8.190 nan 0.000 0.521 29 L N 2.492 123.656 121.223 -0.098 0.000 2.012 29 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 29 L C 2.291 179.118 176.870 -0.071 0.000 1.073 29 L CA 1.930 56.722 54.840 -0.079 0.000 0.748 29 L CB -0.472 41.550 42.059 -0.062 0.000 0.891 29 L HN 0.794 nan 8.230 nan 0.000 0.431 30 E N -1.475 118.684 120.200 -0.068 0.000 2.150 30 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 30 E C 2.118 178.668 176.600 -0.084 0.000 0.985 30 E CA 1.439 57.802 56.400 -0.062 0.000 0.814 30 E CB -0.369 29.300 29.700 -0.052 0.000 0.752 30 E HN 0.396 nan 8.360 nan 0.000 0.466 31 T N 0.841 115.332 114.554 -0.106 0.000 2.867 31 T HA 0.002 4.352 4.350 -0.001 0.000 0.268 31 T C 0.943 175.518 174.700 -0.207 0.000 1.057 31 T CA 0.425 62.442 62.100 -0.139 0.000 1.136 31 T CB -0.118 68.669 68.868 -0.135 0.000 0.874 31 T HN -0.006 nan 8.240 nan 0.000 0.466 35 Q N -0.909 118.728 119.800 -0.272 0.000 2.079 35 Q HA -0.035 4.305 4.340 -0.001 0.000 0.200 35 Q C 0.947 176.695 176.000 -0.420 0.000 0.974 35 Q CA 2.101 57.644 55.803 -0.433 0.000 0.840 35 Q CB -0.118 28.177 28.738 -0.738 0.000 0.898 35 Q HN 0.636 nan 8.270 nan 0.000 0.430 36 F N 0.923 120.855 119.950 -0.029 0.000 2.727 36 F HA 0.236 4.762 4.527 -0.000 0.000 0.302 36 F C -0.321 175.474 175.800 -0.009 0.000 1.097 36 F CA 0.104 58.095 58.000 -0.015 0.000 1.330 36 F CB 0.180 39.165 39.000 -0.025 0.000 1.084 36 F HN 0.012 nan 8.300 nan 0.000 0.578 37 E N 0.521 120.781 120.200 0.101 0.000 2.414 37 E HA -0.113 4.236 4.350 -0.001 0.000 0.173 37 E C -0.746 175.900 176.600 0.076 0.000 1.551 37 E CA 0.009 56.448 56.400 0.064 0.000 0.661 37 E CB -1.224 28.509 29.700 0.054 0.000 1.108 37 E HN 0.160 nan 8.360 nan 0.000 0.365 38 V N 0.483 120.438 119.914 0.068 0.000 3.282 38 V HA 0.426 4.545 4.120 -0.001 0.000 0.295 38 V C -0.730 175.390 176.094 0.043 0.000 1.451 38 V CA -0.447 61.892 62.300 0.064 0.000 1.062 38 V CB 2.756 34.634 31.823 0.091 0.000 1.128 38 V HN 0.320 nan 8.190 nan 0.000 0.456 39 S N 1.742 117.463 115.700 0.035 0.000 2.690 39 S HA 0.409 4.879 4.470 -0.001 0.000 0.291 39 S C 0.738 175.347 174.600 0.014 0.000 1.138 39 S CA -0.647 57.565 58.200 0.020 0.000 1.013 39 S CB 1.566 64.776 63.200 0.016 0.000 1.053 39 S HN 0.733 nan 8.310 nan 0.000 0.539 40 K N 1.367 121.768 120.400 0.003 0.000 2.127 40 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 40 K C 2.282 178.877 176.600 -0.008 0.000 1.047 40 K CA 1.572 57.855 56.287 -0.006 0.000 0.927 40 K CB -0.582 31.912 32.500 -0.010 0.000 0.716 40 K HN 0.541 nan 8.250 nan 0.000 0.450 41 S N -0.487 115.210 115.700 -0.005 0.000 2.345 41 S HA -0.086 4.383 4.470 -0.001 0.000 0.219 41 S C 1.817 176.410 174.600 -0.011 0.000 1.031 41 S CA 1.928 60.120 58.200 -0.012 0.000 0.984 41 S CB -0.269 62.927 63.200 -0.007 0.000 0.874 41 S HN 0.411 nan 8.310 nan 0.000 0.451 42 T N 3.366 117.928 114.554 0.014 0.000 2.759 42 T HA -0.083 4.267 4.350 -0.001 0.000 0.269 42 T C 1.815 176.536 174.700 0.036 0.000 1.042 42 T CA 1.766 63.891 62.100 0.042 0.000 1.140 42 T CB -0.652 68.254 68.868 0.063 0.000 0.864 42 T HN 0.735 nan 8.240 nan 0.000 0.455 43 I N 0.231 120.814 120.570 0.021 0.000 2.406 43 I HA -0.013 4.157 4.170 -0.001 0.000 0.249 43 I C 2.366 178.476 176.117 -0.012 0.000 1.122 43 I CA 0.977 62.284 61.300 0.012 0.000 1.431 43 I CB -1.242 36.771 38.000 0.022 0.000 1.087 43 I HN -0.007 nan 8.210 nan 0.000 0.424 44 T N 0.849 115.389 114.554 -0.025 0.000 2.737 44 T HA -0.143 4.207 4.350 -0.001 0.000 0.265 44 T C 1.865 176.528 174.700 -0.061 0.000 1.038 44 T CA 1.762 63.839 62.100 -0.039 0.000 1.144 44 T CB -0.235 68.610 68.868 -0.039 0.000 0.866 44 T HN 0.176 nan 8.240 nan 0.000 0.434 45 K N 1.420 121.762 120.400 -0.096 0.000 2.097 45 K HA 0.063 4.382 4.320 -0.001 0.000 0.206 45 K C 2.525 179.028 176.600 -0.161 0.000 1.049 45 K CA 1.062 57.229 56.287 -0.200 0.000 0.933 45 K CB -0.811 31.492 32.500 -0.328 0.000 0.717 45 K HN 0.169 nan 8.250 nan 0.000 0.442 46 S N -0.390 115.288 115.700 -0.037 0.000 2.428 46 S HA -0.003 4.467 4.470 -0.001 0.000 0.230 46 S C 1.360 175.969 174.600 0.015 0.000 1.014 46 S CA 0.575 58.805 58.200 0.051 0.000 0.957 46 S CB -0.102 63.130 63.200 0.053 0.000 0.784 46 S HN 0.147 nan 8.310 nan 0.000 0.499 47 L N 1.815 123.031 121.223 -0.013 0.000 2.131 47 L HA 0.139 4.479 4.340 -0.001 0.000 0.206 47 L C 2.247 179.116 176.870 -0.002 0.000 1.087 47 L CA 1.494 56.327 54.840 -0.012 0.000 0.767 47 L CB -0.980 41.063 42.059 -0.025 0.000 0.917 47 L HN 0.335 nan 8.230 nan 0.000 0.441 48 E N -0.558 119.633 120.200 -0.016 0.000 2.107 48 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 48 E C 2.276 178.884 176.600 0.013 0.000 0.982 48 E CA 0.614 57.010 56.400 -0.007 0.000 0.809 48 E CB -0.244 29.437 29.700 -0.031 0.000 0.756 48 E HN 0.392 nan 8.360 nan 0.000 0.459 49 L N 0.798 122.031 121.223 0.017 0.000 2.043 49 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 49 L C 2.227 179.134 176.870 0.063 0.000 1.075 49 L CA 0.973 55.849 54.840 0.062 0.000 0.752 49 L CB -0.025 42.105 42.059 0.119 0.000 0.891 49 L HN 0.147 nan 8.230 nan 0.000 0.432 50 L N -0.143 121.109 121.223 0.050 0.000 2.179 50 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 50 L C 2.589 179.496 176.870 0.063 0.000 1.096 50 L CA 1.751 56.621 54.840 0.051 0.000 0.779 50 L CB -0.804 41.276 42.059 0.034 0.000 0.922 50 L HN 0.454 nan 8.230 nan 0.000 0.443 51 E N -0.792 119.444 120.200 0.060 0.000 2.072 51 E HA -0.306 4.044 4.350 -0.001 0.000 0.190 51 E C 1.957 178.605 176.600 0.081 0.000 0.982 51 E CA 1.168 57.615 56.400 0.079 0.000 0.803 51 E CB -0.496 29.250 29.700 0.076 0.000 0.755 51 E HN 0.606 nan 8.360 nan 0.000 0.453 52 Q N 1.795 121.635 119.800 0.067 0.000 2.096 52 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 52 Q C 2.202 178.250 176.000 0.080 0.000 0.982 52 Q CA 2.192 58.036 55.803 0.068 0.000 0.850 52 Q CB -0.154 28.620 28.738 0.061 0.000 0.901 52 Q HN 0.240 nan 8.270 nan 0.000 0.422 53 K N -0.851 119.599 120.400 0.083 0.000 2.360 53 K HA -0.087 4.233 4.320 -0.001 0.000 0.201 53 K C 0.768 177.433 176.600 0.107 0.000 1.046 53 K CA 0.942 57.284 56.287 0.092 0.000 0.945 53 K CB -0.280 32.269 32.500 0.081 0.000 0.750 53 K HN 0.546 nan 8.250 nan 0.000 0.464 54 G N -1.085 107.779 108.800 0.108 0.000 2.136 54 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.242 54 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.242 54 G C 0.664 175.640 174.900 0.127 0.000 0.989 54 G CA 0.477 45.655 45.100 0.130 0.000 0.682 54 G HN 0.443 nan 8.290 nan 0.000 0.522 55 A N -0.683 122.199 122.820 0.103 0.000 2.016 55 A HA 0.612 4.931 4.320 -0.001 0.000 0.217 55 A C 1.219 178.869 177.584 0.109 0.000 1.162 55 A CA 1.565 53.655 52.037 0.089 0.000 0.662 55 A CB -0.163 18.876 19.000 0.065 0.000 0.812 55 A HN 1.642 nan 8.150 nan 0.000 0.450 56 I N -4.277 116.365 120.570 0.120 0.000 2.730 56 I HA 0.739 4.908 4.170 -0.001 0.000 0.298 56 I C -0.870 175.372 176.117 0.210 0.000 1.089 56 I CA -1.403 59.965 61.300 0.113 0.000 1.041 56 I CB 2.186 40.205 38.000 0.032 0.000 1.235 56 I HN 0.135 nan 8.210 nan 0.000 0.423 57 F N 2.505 122.538 119.950 0.138 0.000 2.493 57 F HA 0.784 5.311 4.527 -0.001 0.000 0.329 57 F C -0.646 175.302 175.800 0.247 0.000 1.126 57 F CA -0.652 57.435 58.000 0.145 0.000 0.937 57 F CB 1.424 40.484 39.000 0.101 0.000 1.146 57 F HN 0.701 nan 8.300 nan 0.000 0.442 58 Q N 2.335 122.277 119.800 0.236 0.000 2.266 58 Q HA 0.768 5.108 4.340 -0.001 0.000 0.261 58 Q C -1.574 174.600 176.000 0.290 0.000 0.985 58 Q CA -1.260 54.656 55.803 0.189 0.000 0.873 58 Q CB 2.557 31.338 28.738 0.072 0.000 1.306 58 Q HN 0.618 nan 8.270 nan 0.000 0.447 59 V N 2.074 122.193 119.914 0.342 0.000 2.325 59 V HA 0.303 4.423 4.120 -0.001 0.000 0.280 59 V C -0.372 175.831 176.094 0.182 0.000 1.016 59 V CA -0.843 61.626 62.300 0.281 0.000 0.818 59 V CB 0.885 32.898 31.823 0.316 0.000 1.019 59 V HN 0.677 nan 8.190 nan 0.000 0.434 60 R N 3.357 123.925 120.500 0.114 0.000 2.507 60 R HA 0.403 4.743 4.340 -0.001 0.000 0.341 60 R C 1.219 177.559 176.300 0.066 0.000 0.960 60 R CA 1.361 57.503 56.100 0.070 0.000 1.032 60 R CB -0.407 29.922 30.300 0.048 0.000 0.933 60 R HN 1.048 nan 8.270 nan 0.000 0.418 61 G N 1.028 109.864 108.800 0.060 0.000 2.617 61 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.197 61 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.197 61 G C 0.782 175.727 174.900 0.075 0.000 1.017 61 G CA 0.150 45.285 45.100 0.057 0.000 0.713 61 G HN 0.548 nan 8.290 nan 0.000 0.481 62 S N -0.166 115.611 115.700 0.128 0.000 2.431 62 S HA 0.611 5.081 4.470 -0.001 0.000 0.210 62 S C 1.391 176.015 174.600 0.039 0.000 1.013 62 S CA 1.638 59.947 58.200 0.180 0.000 0.920 62 S CB 0.359 63.834 63.200 0.459 0.000 0.882 62 S HN 2.071 nan 8.310 nan 0.000 0.567 63 G N 0.800 109.583 108.800 -0.029 0.000 2.553 63 G HA2 0.266 4.225 3.960 -0.001 0.000 0.106 63 G HA3 0.266 4.225 3.960 -0.001 0.000 0.106 63 G C -1.869 172.784 174.900 -0.411 0.000 1.126 63 G CA -0.777 44.172 45.100 -0.253 0.000 1.075 63 G HN 0.284 nan 8.290 nan 0.000 0.472 64 I N 0.885 121.036 120.570 -0.699 0.000 2.498 64 I HA 0.652 4.822 4.170 -0.001 0.000 0.290 64 I C -1.284 174.294 176.117 -0.899 0.000 1.032 64 I CA -0.578 60.362 61.300 -0.601 0.000 1.073 64 I CB 1.960 39.789 38.000 -0.286 0.000 1.251 64 I HN 0.287 nan 8.210 nan 0.000 0.426 65 F N 4.678 124.370 119.950 -0.430 0.000 2.563 65 F HA 0.547 5.074 4.527 -0.001 0.000 0.316 65 F C 0.100 175.622 175.800 -0.464 0.000 1.076 65 F CA -1.201 56.458 58.000 -0.568 0.000 0.921 65 F CB 1.783 40.085 39.000 -1.164 0.000 1.209 65 F HN 0.159 nan 8.300 nan 0.000 0.462 66 V N 1.801 121.697 119.914 -0.030 0.000 2.583 66 V HA 0.626 4.746 4.120 -0.001 0.000 0.287 66 V C -0.382 175.846 176.094 0.224 0.000 1.051 66 V CA -0.407 61.938 62.300 0.075 0.000 1.010 66 V CB 1.335 33.216 31.823 0.096 0.000 0.988 66 V HN 0.912 nan 8.190 nan 0.000 0.478 67 R N 4.513 125.168 120.500 0.260 0.000 2.562 67 R HA 0.713 5.053 4.340 -0.001 0.000 0.298 67 R C -0.808 175.587 176.300 0.158 0.000 0.961 67 R CA -0.663 55.623 56.100 0.310 0.000 0.881 67 R CB 1.544 32.069 30.300 0.375 0.000 1.159 67 R HN 0.926 nan 8.270 nan 0.000 0.450 68 K N 2.884 123.353 120.400 0.116 0.000 2.664 68 K HA 0.218 4.538 4.320 -0.001 0.000 0.234 68 K C -1.151 175.461 176.600 0.019 0.000 0.980 68 K CA -1.008 55.291 56.287 0.021 0.000 0.996 68 K CB 0.837 33.339 32.500 0.003 0.000 1.190 68 K HN 0.779 nan 8.250 nan 0.000 0.479 69 H N 2.062 121.158 119.070 0.043 0.000 2.972 69 H HA 0.075 4.630 4.556 -0.000 0.000 0.343 69 H C -0.255 175.084 175.328 0.019 0.000 1.054 69 H CA -0.069 55.986 56.048 0.011 0.000 1.412 69 H CB 0.914 30.668 29.762 -0.013 0.000 1.385 69 H HN 0.672 nan 8.280 nan 0.000 0.600 70 K N 2.378 122.877 120.400 0.165 0.000 2.583 70 K HA 0.544 4.863 4.320 -0.001 0.000 0.263 70 K C -0.513 176.237 176.600 0.250 0.000 1.038 70 K CA -1.109 55.246 56.287 0.113 0.000 1.031 70 K CB 0.961 33.503 32.500 0.070 0.000 1.399 70 K HN 0.848 nan 8.250 nan 0.000 0.531 71 R N -0.288 120.319 120.500 0.179 0.000 1.008 71 R HA -0.130 4.210 4.340 -0.001 0.000 0.429 71 R C -1.293 175.193 176.300 0.311 0.000 1.364 71 R CA 0.337 56.587 56.100 0.249 0.000 1.225 71 R CB -0.817 29.639 30.300 0.259 0.000 3.501 71 R HN 0.778 nan 8.270 nan 0.000 0.510 72 K N 0.027 120.600 120.400 0.288 0.000 2.340 72 K HA 0.588 4.907 4.320 -0.001 0.000 0.244 72 K C 0.773 177.523 176.600 0.249 0.000 0.973 72 K CA 0.015 56.438 56.287 0.228 0.000 0.828 72 K CB 1.864 34.428 32.500 0.107 0.000 1.226 72 K HN 0.818 nan 8.250 nan 0.000 0.437 73 G N 0.499 109.431 108.800 0.221 0.000 2.159 73 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.256 73 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.256 73 G C -0.694 174.309 174.900 0.171 0.000 0.977 73 G CA 0.031 45.248 45.100 0.194 0.000 0.652 73 G HN 0.441 nan 8.290 nan 0.000 0.531 74 Y N -0.244 120.189 120.300 0.221 0.000 2.310 74 Y HA 0.648 5.198 4.550 -0.001 0.000 0.326 74 Y C 1.232 177.195 175.900 0.106 0.000 1.151 74 Y CA -0.874 57.263 58.100 0.061 0.000 1.195 74 Y CB 0.929 39.400 38.460 0.018 0.000 1.210 74 Y HN 0.119 nan 8.280 nan 0.000 0.483 75 I N 1.722 122.226 120.570 -0.111 0.000 2.428 75 I HA 0.085 4.255 4.170 -0.001 0.000 0.289 75 I C 0.332 176.543 176.117 0.157 0.000 1.019 75 I CA -0.311 60.866 61.300 -0.204 0.000 1.351 75 I CB 1.203 38.854 38.000 -0.582 0.000 1.412 75 I HN 0.512 nan 8.210 nan 0.000 0.513 76 S N 6.292 122.127 115.700 0.225 0.000 2.429 76 S HA 0.110 4.580 4.470 -0.001 0.000 0.292 76 S C 1.302 176.032 174.600 0.217 0.000 1.183 76 S CA -0.452 57.876 58.200 0.213 0.000 1.088 76 S CB 0.125 63.447 63.200 0.204 0.000 1.018 76 S HN 0.626 nan 8.310 nan 0.000 0.511 77 L N 5.106 126.449 121.223 0.201 0.000 2.043 77 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 77 L C 1.654 178.541 176.870 0.028 0.000 1.075 77 L CA 1.744 56.609 54.840 0.042 0.000 0.752 77 L CB -0.235 41.774 42.059 -0.084 0.000 0.891 77 L HN 0.745 nan 8.230 nan 0.000 0.432 78 L N -1.101 120.150 121.223 0.047 0.000 2.554 78 L HA 0.032 4.372 4.340 -0.001 0.000 0.226 78 L C 0.708 177.632 176.870 0.090 0.000 1.137 78 L CA 0.509 55.376 54.840 0.045 0.000 0.863 78 L CB -0.154 41.919 42.059 0.022 0.000 0.985 78 L HN 0.495 nan 8.230 nan 0.000 0.451 88 E N -0.064 120.083 120.200 -0.088 0.000 2.098 88 E HA -0.026 4.324 4.350 -0.001 0.000 0.196 88 E C 0.698 177.162 176.600 -0.227 0.000 0.955 88 E CA 1.081 57.383 56.400 -0.163 0.000 0.936 88 E CB -0.560 29.042 29.700 -0.164 0.000 1.054 88 E HN 0.504 nan 8.360 nan 0.000 0.482 89 D N -0.033 120.094 120.400 -0.456 0.000 2.349 89 D HA 0.046 4.685 4.640 -0.001 0.000 0.224 89 D C -0.319 175.835 176.300 -0.244 0.000 1.029 89 D CA -0.198 53.600 54.000 -0.336 0.000 0.879 89 D CB -0.318 40.284 40.800 -0.330 0.000 0.906 89 D HN 0.087 nan 8.370 nan 0.000 0.528 90 F N 1.388 121.356 119.950 0.029 0.000 2.464 90 F HA 0.161 4.688 4.527 -0.000 0.000 0.353 90 F C 1.264 177.091 175.800 0.044 0.000 1.191 90 F CA -0.935 57.087 58.000 0.036 0.000 1.147 90 F CB -0.034 38.994 39.000 0.048 0.000 1.294 90 F HN -0.275 nan 8.300 nan 0.000 0.583 91 N N 4.002 122.815 118.700 0.189 0.000 2.971 91 N HA 0.032 4.772 4.740 -0.001 0.000 0.294 91 N C -0.838 174.759 175.510 0.144 0.000 1.210 91 N CA 0.074 53.199 53.050 0.124 0.000 1.157 91 N CB 0.090 38.631 38.487 0.090 0.000 1.450 91 N HN 0.225 nan 8.380 nan 0.000 0.527 92 V N 2.050 122.059 119.914 0.159 0.000 2.406 92 V HA 0.385 4.505 4.120 -0.001 0.000 0.272 92 V C 0.721 176.892 176.094 0.129 0.000 1.043 92 V CA -0.451 61.944 62.300 0.157 0.000 0.915 92 V CB 1.023 32.946 31.823 0.167 0.000 0.988 92 V HN 0.570 nan 8.190 nan 0.000 0.466 93 T N 1.413 116.046 114.554 0.131 0.000 2.864 93 T HA 0.780 5.130 4.350 -0.001 0.000 0.289 93 T C -0.513 174.261 174.700 0.124 0.000 1.082 93 T CA -0.837 61.308 62.100 0.075 0.000 1.009 93 T CB 2.156 71.033 68.868 0.016 0.000 1.234 93 T HN 0.461 nan 8.240 nan 0.000 0.526 94 S N 0.066 115.784 115.700 0.030 0.000 2.546 94 S HA 0.558 5.028 4.470 -0.001 0.000 0.272 94 S C -1.336 173.275 174.600 0.019 0.000 1.140 94 S CA -0.959 57.282 58.200 0.067 0.000 0.920 94 S CB 1.787 64.963 63.200 -0.041 0.000 1.083 94 S HN 0.868 nan 8.310 nan 0.000 0.476 95 K N 2.753 123.228 120.400 0.124 0.000 2.293 95 K HA 0.512 4.832 4.320 -0.001 0.000 0.267 95 K C -1.046 175.561 176.600 0.011 0.000 1.010 95 K CA -0.482 55.845 56.287 0.067 0.000 0.875 95 K CB 0.708 33.315 32.500 0.178 0.000 1.106 95 K HN 0.439 nan 8.250 nan 0.000 0.450 96 V N 6.961 126.850 119.914 -0.042 0.000 2.455 96 V HA 0.090 4.210 4.120 -0.001 0.000 0.273 96 V C 1.183 177.253 176.094 -0.040 0.000 1.045 96 V CA -0.026 62.231 62.300 -0.073 0.000 0.976 96 V CB 0.899 32.663 31.823 -0.099 0.000 0.993 96 V HN 0.817 nan 8.190 nan 0.000 0.475 97 I N 2.785 123.325 120.570 -0.051 0.000 2.556 97 I HA 0.168 4.337 4.170 -0.001 0.000 0.251 97 I C 0.882 177.011 176.117 0.020 0.000 1.105 97 I CA 0.903 62.204 61.300 0.000 0.000 1.436 97 I CB 0.348 38.339 38.000 -0.015 0.000 1.139 97 I HN 0.628 nan 8.210 nan 0.000 0.438 98 E N 0.677 120.872 120.200 -0.010 0.000 2.356 98 E HA 0.607 4.957 4.350 -0.001 0.000 0.275 98 E C -1.587 174.998 176.600 -0.025 0.000 0.904 98 E CA -0.777 55.649 56.400 0.044 0.000 0.757 98 E CB 3.248 33.068 29.700 0.200 0.000 1.232 98 E HN -0.114 nan 8.360 nan 0.000 0.442 99 L N 2.635 123.871 121.223 0.020 0.000 2.516 99 L HA 0.490 4.830 4.340 -0.001 0.000 0.267 99 L C -2.002 174.929 176.870 0.102 0.000 0.957 99 L CA -0.152 54.696 54.840 0.014 0.000 0.860 99 L CB 1.527 43.538 42.059 -0.081 0.000 1.265 99 L HN 0.672 nan 8.230 nan 0.000 0.403 100 D N 3.084 123.601 120.400 0.195 0.000 2.677 100 D HA 0.468 5.108 4.640 -0.001 0.000 0.298 100 D C -1.474 174.930 176.300 0.174 0.000 1.250 100 D CA -0.550 53.551 54.000 0.168 0.000 0.888 100 D CB 1.657 42.527 40.800 0.117 0.000 1.397 100 D HN 0.239 nan 8.370 nan 0.000 0.461 101 V N 0.418 120.354 119.914 0.037 0.000 2.394 101 V HA 0.698 4.818 4.120 -0.001 0.000 0.282 101 V C 0.166 176.245 176.094 -0.024 0.000 1.031 101 V CA -0.385 61.856 62.300 -0.098 0.000 0.881 101 V CB 0.539 32.237 31.823 -0.209 0.000 0.982 101 V HN 0.740 nan 8.190 nan 0.000 0.451 102 R N 3.557 124.057 120.500 -0.001 0.000 2.781 102 R HA 0.652 4.992 4.340 -0.001 0.000 0.269 102 R C -1.275 175.037 176.300 0.021 0.000 1.025 102 R CA -1.238 54.866 56.100 0.007 0.000 0.914 102 R CB 1.393 31.692 30.300 -0.002 0.000 1.236 102 R HN 0.250 nan 8.270 nan 0.000 0.465 103 K N 1.448 121.856 120.400 0.012 0.000 2.258 103 K HA 0.286 4.605 4.320 -0.001 0.000 0.264 103 K C -2.072 174.554 176.600 0.043 0.000 1.007 103 K CA -1.614 54.685 56.287 0.021 0.000 0.941 103 K CB 0.577 33.080 32.500 0.004 0.000 0.966 103 K HN 0.521 nan 8.250 nan 0.000 0.480 104 P HA 0.058 nan 4.420 nan 0.000 0.276 104 P C -0.317 176.981 177.300 -0.003 0.000 1.244 104 P CA -0.346 62.782 63.100 0.048 0.000 0.801 104 P CB 0.367 32.079 31.700 0.019 0.000 1.006 105 T N -1.189 113.349 114.554 -0.027 0.000 2.860 105 T HA 0.163 4.513 4.350 -0.001 0.000 0.299 105 T C -1.726 172.924 174.700 -0.084 0.000 1.045 105 T CA -1.264 60.806 62.100 -0.051 0.000 1.071 105 T CB -0.540 68.295 68.868 -0.055 0.000 0.985 105 T HN 0.204 nan 8.240 nan 0.000 0.537 106 P HA -0.121 nan 4.420 nan 0.000 0.216 106 P C 1.521 178.743 177.300 -0.129 0.000 1.150 106 P CA 1.023 64.073 63.100 -0.083 0.000 0.843 106 P CB 0.054 31.717 31.700 -0.062 0.000 0.787 107 E N -0.076 120.037 120.200 -0.144 0.000 2.058 107 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 107 E C 1.900 178.282 176.600 -0.364 0.000 0.997 107 E CA 1.539 57.814 56.400 -0.208 0.000 0.801 107 E CB -0.526 29.095 29.700 -0.132 0.000 0.746 107 E HN 0.094 nan 8.360 nan 0.000 0.450 108 A N 1.151 123.741 122.820 -0.383 0.000 1.933 108 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 108 A C 2.380 179.799 177.584 -0.276 0.000 1.175 108 A CA 1.815 53.581 52.037 -0.452 0.000 0.628 108 A CB -0.668 17.987 19.000 -0.576 0.000 0.814 108 A HN 0.427 nan 8.150 nan 0.000 0.444 109 A N -0.653 122.056 122.820 -0.185 0.000 1.902 109 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 109 A C 2.093 179.598 177.584 -0.131 0.000 1.181 109 A CA 1.762 53.731 52.037 -0.112 0.000 0.623 109 A CB -0.431 18.524 19.000 -0.075 0.000 0.818 109 A HN 0.482 nan 8.150 nan 0.000 0.443 110 E N 0.571 120.667 120.200 -0.174 0.000 2.047 110 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 110 E C 1.652 178.127 176.600 -0.208 0.000 0.987 110 E CA 1.224 57.524 56.400 -0.166 0.000 0.799 110 E CB -0.374 29.220 29.700 -0.175 0.000 0.752 110 E HN 0.635 nan 8.360 nan 0.000 0.449 111 N N 0.246 118.727 118.700 -0.364 0.000 2.331 111 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 111 N C 1.823 177.185 175.510 -0.248 0.000 1.019 111 N CA 0.555 53.349 53.050 -0.428 0.000 0.881 111 N CB 0.120 37.980 38.487 -1.045 0.000 0.972 111 N HN 0.212 nan 8.380 nan 0.000 0.435 112 L N 0.303 121.416 121.223 -0.184 0.000 2.567 112 L HA 0.093 4.433 4.340 -0.001 0.000 0.225 112 L C 0.215 177.067 176.870 -0.031 0.000 1.119 112 L CA -0.093 54.701 54.840 -0.076 0.000 0.871 112 L CB -0.216 41.835 42.059 -0.014 0.000 1.036 112 L HN 0.071 nan 8.230 nan 0.000 0.459 113 N N 1.269 119.943 118.700 -0.043 0.000 2.740 113 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 113 N C -0.434 175.080 175.510 0.007 0.000 1.062 113 N CA 0.754 53.799 53.050 -0.008 0.000 0.704 113 N CB -1.060 37.444 38.487 0.029 0.000 0.968 113 N HN 0.575 nan 8.380 nan 0.000 0.547 114 I N -3.802 116.765 120.570 -0.005 0.000 3.067 114 I HA 0.897 5.066 4.170 -0.001 0.000 0.312 114 I C 1.082 177.197 176.117 -0.003 0.000 1.073 114 I CA -0.822 60.484 61.300 0.009 0.000 1.016 114 I CB 1.768 39.783 38.000 0.025 0.000 1.227 114 I HN 0.008 nan 8.210 nan 0.000 0.456 118 E N 1.570 121.778 120.200 0.013 0.000 2.167 118 E HA 0.275 4.624 4.350 -0.001 0.000 0.284 118 E C -0.691 175.922 176.600 0.022 0.000 1.016 118 E CA -0.637 55.775 56.400 0.020 0.000 0.817 118 E CB 1.098 30.816 29.700 0.030 0.000 1.080 118 E HN 0.038 nan 8.360 nan 0.000 0.397 119 D N 2.378 122.783 120.400 0.008 0.000 2.449 119 D HA 0.110 4.750 4.640 -0.001 0.000 0.236 119 D C -0.031 176.277 176.300 0.014 0.000 1.149 119 D CA 0.338 54.332 54.000 -0.011 0.000 0.878 119 D CB 0.496 41.258 40.800 -0.062 0.000 1.198 119 D HN 0.282 nan 8.370 nan 0.000 0.446 120 I N -1.568 119.023 120.570 0.034 0.000 2.892 120 I HA 0.401 4.570 4.170 -0.001 0.000 0.306 120 I C -0.970 175.181 176.117 0.057 0.000 1.078 120 I CA -1.079 60.292 61.300 0.118 0.000 1.032 120 I CB 1.128 39.278 38.000 0.249 0.000 1.229 120 I HN 0.120 nan 8.210 nan 0.000 0.435 121 Y N 3.053 123.476 120.300 0.205 0.000 2.359 121 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 121 Y C -0.703 175.342 175.900 0.242 0.000 1.058 121 Y CA 0.160 58.361 58.100 0.168 0.000 1.244 121 Y CB 0.917 39.416 38.460 0.066 0.000 1.187 121 Y HN 0.598 nan 8.280 nan 0.000 0.510 122 Y N 4.934 125.351 120.300 0.195 0.000 2.335 122 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 122 Y C -1.229 174.652 175.900 -0.030 0.000 0.977 122 Y CA -1.317 56.784 58.100 0.001 0.000 1.114 122 Y CB 1.156 39.600 38.460 -0.027 0.000 1.182 122 Y HN 0.366 nan 8.280 nan 0.000 0.463 123 V N 6.711 126.166 119.914 -0.765 0.000 2.604 123 V HA 0.623 4.742 4.120 -0.001 0.000 0.305 123 V C -1.655 173.885 176.094 -0.922 0.000 1.043 123 V CA -0.792 61.106 62.300 -0.671 0.000 0.888 123 V CB 1.623 33.263 31.823 -0.306 0.000 0.995 123 V HN 0.868 nan 8.190 nan 0.000 0.429 124 K N 6.342 126.360 120.400 -0.637 0.000 2.463 124 K HA 0.732 5.051 4.320 -0.001 0.000 0.255 124 K C -0.772 175.657 176.600 -0.285 0.000 0.942 124 K CA -0.761 55.249 56.287 -0.460 0.000 0.814 124 K CB 1.529 33.875 32.500 -0.257 0.000 1.122 124 K HN 1.058 nan 8.250 nan 0.000 0.425 125 R N 0.735 121.068 120.500 -0.279 0.000 2.710 125 R HA 0.495 4.834 4.340 -0.001 0.000 0.270 125 R C -1.592 174.626 176.300 -0.137 0.000 1.021 125 R CA -1.031 54.962 56.100 -0.178 0.000 0.889 125 R CB 1.350 31.553 30.300 -0.162 0.000 1.243 125 R HN 0.134 nan 8.270 nan 0.000 0.464 126 V N 2.320 122.199 119.914 -0.059 0.000 2.398 126 V HA 0.484 4.604 4.120 -0.001 0.000 0.286 126 V C 0.041 176.104 176.094 -0.052 0.000 1.026 126 V CA -0.797 61.462 62.300 -0.068 0.000 0.868 126 V CB 1.349 33.134 31.823 -0.062 0.000 0.982 126 V HN 0.638 nan 8.190 nan 0.000 0.443 127 R N 3.718 124.136 120.500 -0.137 0.000 2.598 127 R HA 0.700 5.040 4.340 -0.001 0.000 0.279 127 R C -1.575 174.606 176.300 -0.198 0.000 0.984 127 R CA -0.667 55.410 56.100 -0.039 0.000 0.999 127 R CB 1.561 31.851 30.300 -0.017 0.000 1.114 127 R HN 0.616 nan 8.270 nan 0.000 0.493 128 Y N 0.868 121.182 120.300 0.022 0.000 2.477 128 Y HA 0.407 4.957 4.550 -0.001 0.000 0.347 128 Y C -0.435 175.492 175.900 0.045 0.000 0.981 128 Y CA -1.363 56.756 58.100 0.031 0.000 1.033 128 Y CB 1.805 40.277 38.460 0.021 0.000 1.245 128 Y HN 0.404 nan 8.280 nan 0.000 0.455 129 I N 0.493 121.172 120.570 0.180 0.000 2.436 129 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 129 I C -0.043 176.158 176.117 0.140 0.000 1.010 129 I CA -1.433 59.959 61.300 0.153 0.000 1.098 129 I CB 1.394 39.465 38.000 0.119 0.000 1.266 129 I HN 0.689 nan 8.210 nan 0.000 0.434 130 N N 4.473 123.248 118.700 0.125 0.000 2.725 130 N HA -0.200 4.540 4.740 -0.001 0.000 0.251 130 N C 1.055 176.618 175.510 0.088 0.000 1.031 130 N CA 1.255 54.359 53.050 0.089 0.000 0.720 130 N CB -0.662 37.870 38.487 0.075 0.000 0.930 130 N HN 1.487 nan 8.380 nan 0.000 0.543 131 G N -0.677 108.190 108.800 0.111 0.000 2.225 131 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 131 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 131 G C -0.109 174.896 174.900 0.174 0.000 1.024 131 G CA 0.759 45.922 45.100 0.106 0.000 0.784 131 G HN 0.518 nan 8.290 nan 0.000 0.507 132 Q N -0.239 119.688 119.800 0.212 0.000 2.433 132 Q HA 0.571 4.910 4.340 -0.001 0.000 0.279 132 Q C 0.528 176.616 176.000 0.146 0.000 1.105 132 Q CA 0.019 55.922 55.803 0.167 0.000 0.815 132 Q CB 1.522 30.298 28.738 0.065 0.000 1.403 132 Q HN 0.586 nan 8.270 nan 0.000 0.435 133 T N -1.061 113.475 114.554 -0.030 0.000 2.888 133 T HA 0.160 4.509 4.350 -0.001 0.000 0.301 133 T C 0.882 175.500 174.700 -0.138 0.000 1.001 133 T CA -0.280 61.635 62.100 -0.310 0.000 1.147 133 T CB 0.455 69.152 68.868 -0.284 0.000 0.931 133 T HN 0.510 nan 8.240 nan 0.000 0.541 134 L N 2.927 124.062 121.223 -0.146 0.000 2.286 134 L HA 0.401 4.740 4.340 -0.001 0.000 0.203 134 L C 0.697 177.585 176.870 0.031 0.000 1.068 134 L CA 0.802 55.639 54.840 -0.005 0.000 0.811 134 L CB 0.063 42.147 42.059 0.040 0.000 0.989 134 L HN 1.136 nan 8.230 nan 0.000 0.467 135 C N -3.229 116.014 119.300 -0.096 0.000 3.253 135 C HA 0.464 4.924 4.460 -0.001 0.000 0.342 135 C C -1.240 173.679 174.990 -0.118 0.000 1.306 135 C CA -1.322 57.593 59.018 -0.173 0.000 1.207 135 C CB 0.158 27.599 27.740 -0.498 0.000 1.479 135 C HN 0.352 nan 8.230 nan 0.000 0.469 136 Y N 1.650 121.810 120.300 -0.233 0.000 2.328 136 Y HA 0.733 5.283 4.550 -0.001 0.000 0.336 136 Y C -0.256 175.513 175.900 -0.218 0.000 0.960 136 Y CA -0.431 57.544 58.100 -0.208 0.000 1.134 136 Y CB 1.013 39.416 38.460 -0.095 0.000 1.166 136 Y HN 0.999 nan 8.280 nan 0.000 0.464 137 E N 4.954 124.752 120.200 -0.670 0.000 2.248 137 E HA 0.377 4.727 4.350 -0.001 0.000 0.267 137 E C -1.537 174.649 176.600 -0.690 0.000 0.877 137 E CA -0.674 55.356 56.400 -0.617 0.000 0.759 137 E CB 1.471 30.942 29.700 -0.382 0.000 1.182 137 E HN 0.814 nan 8.360 nan 0.000 0.418 138 E N 1.643 121.499 120.200 -0.574 0.000 2.187 138 E HA 0.365 4.715 4.350 -0.001 0.000 0.268 138 E C -1.298 174.996 176.600 -0.510 0.000 0.896 138 E CA -0.631 55.444 56.400 -0.541 0.000 0.766 138 E CB 1.974 31.491 29.700 -0.306 0.000 1.142 138 E HN 0.519 nan 8.360 nan 0.000 0.408 139 S N 1.868 117.172 115.700 -0.660 0.000 2.595 139 S HA 0.611 5.080 4.470 -0.001 0.000 0.281 139 S C -1.270 172.936 174.600 -0.656 0.000 1.117 139 S CA -0.842 57.029 58.200 -0.547 0.000 0.873 139 S CB 0.834 63.783 63.200 -0.418 0.000 1.108 139 S HN 0.426 nan 8.310 nan 0.000 0.477 140 Y N 0.109 120.238 120.300 -0.286 0.000 2.346 140 Y HA 0.563 5.113 4.550 -0.000 0.000 0.332 140 Y C -1.169 174.616 175.900 -0.192 0.000 0.985 140 Y CA -0.894 57.190 58.100 -0.026 0.000 1.112 140 Y CB 1.451 39.999 38.460 0.147 0.000 1.170 140 Y HN 0.702 nan 8.280 nan 0.000 0.447 141 Y N 0.688 121.150 120.300 0.270 0.000 2.376 141 Y HA 0.381 4.931 4.550 -0.001 0.000 0.340 141 Y C 0.267 176.324 175.900 0.263 0.000 0.965 141 Y CA -1.399 56.859 58.100 0.263 0.000 1.078 141 Y CB 1.904 40.517 38.460 0.255 0.000 1.193 141 Y HN 0.478 nan 8.280 nan 0.000 0.452 142 T N 3.312 118.083 114.554 0.361 0.000 2.817 142 T HA 0.002 4.352 4.350 -0.001 0.000 0.295 142 T C 1.181 176.039 174.700 0.262 0.000 0.958 142 T CA -0.224 62.031 62.100 0.258 0.000 1.157 142 T CB 0.586 69.579 68.868 0.208 0.000 0.898 142 T HN 0.681 nan 8.240 nan 0.000 0.536 143 K N 2.535 123.042 120.400 0.177 0.000 2.228 143 K HA -0.074 4.246 4.320 -0.001 0.000 0.202 143 K C 2.339 179.020 176.600 0.135 0.000 1.051 143 K CA 0.977 57.350 56.287 0.143 0.000 0.960 143 K CB -0.050 32.403 32.500 -0.078 0.000 0.743 143 K HN 0.633 nan 8.250 nan 0.000 0.458 144 S N -0.030 115.735 115.700 0.108 0.000 2.507 144 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 144 S C 1.654 176.320 174.600 0.109 0.000 0.988 144 S CA 0.725 58.982 58.200 0.096 0.000 0.944 144 S CB -0.294 62.951 63.200 0.075 0.000 0.762 144 S HN 0.306 nan 8.310 nan 0.000 0.526 145 I N 0.413 121.069 120.570 0.144 0.000 2.900 145 I HA 0.154 4.324 4.170 -0.001 0.000 0.251 145 I C 0.154 176.349 176.117 0.130 0.000 1.102 145 I CA 0.130 61.508 61.300 0.129 0.000 1.457 145 I CB 0.126 38.228 38.000 0.171 0.000 1.285 145 I HN 0.058 nan 8.210 nan 0.000 0.459 146 V N 3.062 123.105 119.914 0.215 0.000 2.276 146 V HA 0.006 4.126 4.120 -0.001 0.000 0.249 146 V C 1.408 177.674 176.094 0.287 0.000 1.160 146 V CA 0.478 62.908 62.300 0.216 0.000 1.042 146 V CB -0.236 31.756 31.823 0.281 0.000 1.224 146 V HN 0.506 nan 8.190 nan 0.000 0.496 147 T N 0.761 115.456 114.554 0.234 0.000 3.023 147 T HA -0.004 4.345 4.350 -0.001 0.000 0.266 147 T C 0.278 175.236 174.700 0.430 0.000 1.093 147 T CA 0.724 62.989 62.100 0.275 0.000 1.129 147 T CB -0.007 68.967 68.868 0.175 0.000 0.899 147 T HN 0.455 nan 8.240 nan 0.000 0.491 148 Y N 0.030 120.479 120.300 0.249 0.000 2.524 148 Y HA 0.666 5.216 4.550 -0.001 0.000 0.347 148 Y C -1.724 174.087 175.900 -0.148 0.000 1.005 148 Y CA -1.887 56.322 58.100 0.180 0.000 1.025 148 Y CB 1.551 40.098 38.460 0.145 0.000 1.275 148 Y HN 0.048 nan 8.280 nan 0.000 0.460 149 L N 4.508 125.012 121.223 -1.198 0.000 2.469 149 L HA 0.554 4.893 4.340 -0.001 0.000 0.256 149 L C -1.471 174.640 176.870 -1.265 0.000 1.006 149 L CA -1.005 53.111 54.840 -1.206 0.000 0.832 149 L CB 2.577 43.793 42.059 -1.405 0.000 1.421 149 L HN 0.881 nan 8.230 nan 0.000 0.410 150 N N -1.304 116.933 118.700 -0.772 0.000 2.972 150 N HA 0.236 4.976 4.740 -0.001 0.000 0.262 150 N C -0.207 175.117 175.510 -0.310 0.000 1.478 150 N CA -0.896 51.870 53.050 -0.472 0.000 0.841 150 N CB 0.487 38.821 38.487 -0.255 0.000 1.512 150 N HN 0.495 nan 8.380 nan 0.000 0.548 151 N N -0.107 118.478 118.700 -0.191 0.000 2.036 151 N HA -0.237 4.502 4.740 -0.001 0.000 0.195 151 N C 0.957 176.382 175.510 -0.142 0.000 1.037 151 N CA 1.746 54.707 53.050 -0.148 0.000 0.855 151 N CB 0.009 38.442 38.487 -0.089 0.000 1.033 151 N HN 0.773 nan 8.380 nan 0.000 0.423 152 E N 0.488 120.628 120.200 -0.100 0.000 2.110 152 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 152 E C 2.179 178.764 176.600 -0.026 0.000 0.988 152 E CA 0.735 57.109 56.400 -0.043 0.000 0.804 152 E CB 0.000 29.705 29.700 0.008 0.000 0.745 152 E HN 0.379 nan 8.360 nan 0.000 0.458 153 I N 0.299 120.783 120.570 -0.144 0.000 2.202 153 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 153 I C 2.225 178.228 176.117 -0.190 0.000 1.091 153 I CA 0.653 61.823 61.300 -0.217 0.000 1.368 153 I CB -0.034 37.628 38.000 -0.563 0.000 1.058 153 I HN 0.056 nan 8.210 nan 0.000 0.410 154 V N 0.721 120.480 119.914 -0.258 0.000 3.078 154 V HA -0.174 3.945 4.120 -0.001 0.000 0.265 154 V C 2.271 178.241 176.094 -0.208 0.000 1.122 154 V CA 1.874 64.022 62.300 -0.253 0.000 1.141 154 V CB -0.543 31.106 31.823 -0.290 0.000 0.735 154 V HN 0.589 nan 8.190 nan 0.000 0.498 155 S N -1.962 113.600 115.700 -0.231 0.000 2.593 155 S HA 0.098 4.567 4.470 -0.001 0.000 0.217 155 S C 0.670 174.956 174.600 -0.524 0.000 0.966 155 S CA -0.091 57.907 58.200 -0.337 0.000 0.914 155 S CB -0.090 62.891 63.200 -0.365 0.000 0.776 155 S HN 0.727 nan 8.310 nan 0.000 0.523 156 H N 0.657 119.691 119.070 -0.060 0.000 3.779 156 H HA 0.604 5.160 4.556 -0.001 0.000 0.320 156 H C -0.393 174.924 175.328 -0.017 0.000 1.666 156 H CA -0.656 55.376 56.048 -0.027 0.000 1.439 156 H CB 0.430 30.181 29.762 -0.018 0.000 1.281 156 H HN 0.157 nan 8.280 nan 0.000 0.809 157 S N 0.526 116.337 115.700 0.184 0.000 2.455 157 S HA 0.111 4.580 4.470 -0.001 0.000 0.278 157 S C 1.134 175.807 174.600 0.121 0.000 1.216 157 S CA -0.333 57.951 58.200 0.141 0.000 1.055 157 S CB -0.424 62.892 63.200 0.194 0.000 0.939 157 S HN 0.457 nan 8.310 nan 0.000 0.494 158 I N 4.814 125.364 120.570 -0.035 0.000 2.353 158 I HA -0.081 4.089 4.170 -0.001 0.000 0.248 158 I C 1.377 177.482 176.117 -0.020 0.000 1.119 158 I CA 0.961 62.194 61.300 -0.112 0.000 1.417 158 I CB -0.242 37.559 38.000 -0.333 0.000 1.078 158 I HN 0.598 nan 8.210 nan 0.000 0.421 159 F N 0.380 120.394 119.950 0.107 0.000 2.171 159 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 159 F C 2.629 178.484 175.800 0.092 0.000 1.090 159 F CA 1.801 59.853 58.000 0.087 0.000 1.293 159 F CB -1.113 37.917 39.000 0.050 0.000 1.013 159 F HN 0.150 nan 8.300 nan 0.000 0.486 160 H N -1.459 117.745 119.070 0.223 0.000 2.326 160 H HA -0.252 4.304 4.556 -0.001 0.000 0.301 160 H C 2.229 177.625 175.328 0.113 0.000 1.081 160 H CA 2.067 58.202 56.048 0.145 0.000 1.334 160 H CB -0.681 29.157 29.762 0.126 0.000 1.385 160 H HN 0.235 nan 8.280 nan 0.000 0.504 161 Y N 0.519 120.819 120.300 -0.001 0.000 2.165 161 Y HA -0.201 4.348 4.550 -0.001 0.000 0.286 161 Y C 2.231 178.067 175.900 -0.108 0.000 1.155 161 Y CA 1.898 59.950 58.100 -0.081 0.000 1.164 161 Y CB -0.463 37.974 38.460 -0.039 0.000 0.978 161 Y HN 0.302 nan 8.280 nan 0.000 0.513 162 I N -0.228 120.254 120.570 -0.147 0.000 2.252 162 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 162 I C 2.424 178.392 176.117 -0.247 0.000 1.102 162 I CA 1.533 62.702 61.300 -0.219 0.000 1.385 162 I CB -0.300 37.678 38.000 -0.037 0.000 1.064 162 I HN 0.210 nan 8.210 nan 0.000 0.414 163 R N 0.156 120.557 120.500 -0.165 0.000 2.055 163 R HA -0.102 4.238 4.340 -0.001 0.000 0.226 163 R C 2.209 178.376 176.300 -0.221 0.000 1.135 163 R CA 1.129 57.136 56.100 -0.154 0.000 0.959 163 R CB -0.244 30.014 30.300 -0.071 0.000 0.854 163 R HN 0.172 nan 8.270 nan 0.000 0.431 164 E N -0.088 119.916 120.200 -0.327 0.000 2.086 164 E HA -0.000 4.350 4.350 -0.001 0.000 0.190 164 E C 1.874 178.293 176.600 -0.301 0.000 0.975 164 E CA 1.186 57.390 56.400 -0.326 0.000 0.813 164 E CB -0.341 29.063 29.700 -0.493 0.000 0.768 164 E HN 0.396 nan 8.360 nan 0.000 0.457 165 G N 0.416 108.965 108.800 -0.419 0.000 2.505 165 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.214 165 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.214 165 G C 1.391 176.008 174.900 -0.471 0.000 1.237 165 G CA 0.516 45.321 45.100 -0.492 0.000 0.802 165 G HN 0.183 nan 8.290 nan 0.000 0.549 166 L N 0.670 121.539 121.223 -0.591 0.000 2.395 166 L HA 0.198 4.538 4.340 -0.001 0.000 0.218 166 L C 2.140 178.874 176.870 -0.226 0.000 1.130 166 L CA 0.517 55.136 54.840 -0.367 0.000 0.826 166 L CB -0.301 41.545 42.059 -0.356 0.000 0.941 166 L HN 0.473 nan 8.230 nan 0.000 0.451 167 G N 0.894 109.564 108.800 -0.218 0.000 2.160 167 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.251 167 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.251 167 G C 0.247 175.072 174.900 -0.125 0.000 1.008 167 G CA -0.084 44.930 45.100 -0.144 0.000 0.724 167 G HN 0.236 nan 8.290 nan 0.000 0.514 168 L N -0.075 121.050 121.223 -0.163 0.000 2.397 168 L HA 0.368 4.707 4.340 -0.001 0.000 0.271 168 L C 0.452 177.238 176.870 -0.139 0.000 1.148 168 L CA -0.295 54.442 54.840 -0.172 0.000 0.825 168 L CB 0.689 42.582 42.059 -0.277 0.000 1.117 168 L HN -0.081 nan 8.230 nan 0.000 0.456 169 K N 4.657 124.995 120.400 -0.104 0.000 2.281 169 K HA 0.477 4.797 4.320 -0.001 0.000 0.272 169 K C -0.493 176.091 176.600 -0.026 0.000 1.048 169 K CA -0.258 56.003 56.287 -0.043 0.000 0.898 169 K CB 1.378 33.875 32.500 -0.006 0.000 1.128 169 K HN 0.464 nan 8.250 nan 0.000 0.460 170 I N 2.333 122.906 120.570 0.005 0.000 2.325 170 I HA 0.162 4.332 4.170 -0.001 0.000 0.291 170 I C 1.203 177.399 176.117 0.132 0.000 1.019 170 I CA -0.126 61.232 61.300 0.097 0.000 1.302 170 I CB 1.321 39.396 38.000 0.125 0.000 1.401 170 I HN 0.619 nan 8.210 nan 0.000 0.485 171 G N 6.019 114.914 108.800 0.159 0.000 3.075 171 G HA2 0.395 4.355 3.960 -0.001 0.000 0.156 171 G HA3 0.395 4.355 3.960 -0.001 0.000 0.156 171 G C -0.302 174.684 174.900 0.145 0.000 1.403 171 G CA -0.456 44.727 45.100 0.137 0.000 1.033 171 G HN 0.520 nan 8.290 nan 0.000 0.589 172 F N 0.642 120.679 119.950 0.145 0.000 2.380 172 F HA 0.682 5.209 4.527 -0.001 0.000 0.325 172 F C 0.280 176.166 175.800 0.142 0.000 1.136 172 F CA -1.053 56.992 58.000 0.075 0.000 1.171 172 F CB 1.065 40.048 39.000 -0.027 0.000 1.230 172 F HN 0.412 nan 8.300 nan 0.000 0.554 173 S N 0.028 115.832 115.700 0.174 0.000 2.570 173 S HA 0.574 5.043 4.470 -0.001 0.000 0.286 173 S C -1.728 172.828 174.600 -0.073 0.000 1.099 173 S CA -1.034 57.128 58.200 -0.063 0.000 0.913 173 S CB 2.056 64.950 63.200 -0.511 0.000 1.085 173 S HN 0.641 nan 8.310 nan 0.000 0.480 174 D N 1.145 121.454 120.400 -0.152 0.000 2.375 174 D HA 0.613 5.253 4.640 -0.001 0.000 0.247 174 D C -1.164 174.827 176.300 -0.515 0.000 1.061 174 D CA -0.283 53.541 54.000 -0.294 0.000 0.834 174 D CB 1.780 42.481 40.800 -0.164 0.000 1.247 174 D HN 0.309 nan 8.370 nan 0.000 0.489 175 L N 1.922 122.758 121.223 -0.645 0.000 2.365 175 L HA 0.491 4.831 4.340 -0.001 0.000 0.273 175 L C -0.765 175.668 176.870 -0.727 0.000 1.000 175 L CA -0.600 53.918 54.840 -0.538 0.000 0.819 175 L CB 1.051 42.906 42.059 -0.339 0.000 1.284 175 L HN 0.216 nan 8.230 nan 0.000 0.418 176 F N 3.957 123.844 119.950 -0.106 0.000 2.427 176 F HA 0.603 5.130 4.527 -0.000 0.000 0.348 176 F C -0.476 175.140 175.800 -0.306 0.000 1.125 176 F CA -0.650 57.254 58.000 -0.161 0.000 0.989 176 F CB 1.312 40.306 39.000 -0.009 0.000 1.165 176 F HN 0.093 nan 8.300 nan 0.000 0.442 177 L N 4.465 125.512 121.223 -0.293 0.000 2.322 177 L HA 0.562 4.902 4.340 -0.001 0.000 0.281 177 L C -0.773 175.858 176.870 -0.398 0.000 1.014 177 L CA -0.765 53.928 54.840 -0.244 0.000 0.815 177 L CB 1.218 43.180 42.059 -0.161 0.000 1.247 177 L HN 0.522 nan 8.230 nan 0.000 0.421 178 H N 1.114 120.266 119.070 0.136 0.000 2.806 178 H HA 0.748 5.304 4.556 -0.000 0.000 0.367 178 H C -1.066 174.360 175.328 0.163 0.000 1.136 178 H CA -0.891 55.258 56.048 0.168 0.000 1.178 178 H CB 1.801 31.719 29.762 0.260 0.000 1.718 178 H HN 0.227 nan 8.280 nan 0.000 0.540 179 V N 2.013 122.060 119.914 0.222 0.000 2.459 179 V HA 0.820 4.939 4.120 -0.001 0.000 0.295 179 V C 0.503 176.674 176.094 0.129 0.000 1.029 179 V CA -0.082 62.316 62.300 0.163 0.000 0.874 179 V CB 1.373 33.258 31.823 0.103 0.000 0.985 179 V HN 1.046 nan 8.190 nan 0.000 0.438 180 G N 3.456 112.319 108.800 0.105 0.000 2.815 180 G HA2 0.543 4.502 3.960 -0.001 0.000 0.305 180 G HA3 0.543 4.502 3.960 -0.001 0.000 0.305 180 G C -1.580 173.332 174.900 0.019 0.000 1.277 180 G CA -0.562 44.567 45.100 0.047 0.000 0.795 180 G HN 0.490 nan 8.290 nan 0.000 0.528 181 Q N -0.257 119.540 119.800 -0.004 0.000 2.274 181 Q HA 0.510 4.850 4.340 -0.001 0.000 0.260 181 Q C -0.447 175.549 176.000 -0.007 0.000 0.974 181 Q CA -0.567 55.226 55.803 -0.018 0.000 0.876 181 Q CB 2.530 31.253 28.738 -0.025 0.000 1.297 181 Q HN 0.361 nan 8.270 nan 0.000 0.446 182 L N 3.267 124.493 121.223 0.005 0.000 2.453 182 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 182 L C 0.598 177.470 176.870 0.003 0.000 1.182 182 L CA -0.270 54.584 54.840 0.024 0.000 0.858 182 L CB -0.093 41.995 42.059 0.048 0.000 1.120 182 L HN 0.692 nan 8.230 nan 0.000 0.474 183 N N 1.988 120.689 118.700 0.001 0.000 2.448 183 N HA 0.093 4.833 4.740 -0.001 0.000 0.274 183 N C 0.450 175.949 175.510 -0.017 0.000 1.239 183 N CA -0.510 52.533 53.050 -0.011 0.000 0.982 183 N CB 0.522 39.001 38.487 -0.013 0.000 1.199 183 N HN 0.417 nan 8.380 nan 0.000 0.576 184 E N -0.137 120.044 120.200 -0.031 0.000 2.072 184 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 184 E C 1.199 177.741 176.600 -0.096 0.000 0.985 184 E CA 0.942 57.310 56.400 -0.054 0.000 0.801 184 E CB -0.139 29.530 29.700 -0.052 0.000 0.750 184 E HN 0.792 nan 8.360 nan 0.000 0.452 185 E N 0.958 121.103 120.200 -0.091 0.000 2.077 185 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 185 E C 1.845 178.323 176.600 -0.203 0.000 0.989 185 E CA 1.086 57.389 56.400 -0.162 0.000 0.800 185 E CB 0.120 29.795 29.700 -0.041 0.000 0.746 185 E HN 0.263 nan 8.360 nan 0.000 0.452 186 E N -0.054 120.107 120.200 -0.065 0.000 2.047 186 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 186 E C 1.990 178.572 176.600 -0.030 0.000 0.987 186 E CA 0.942 57.331 56.400 -0.018 0.000 0.799 186 E CB -0.125 29.644 29.700 0.116 0.000 0.752 186 E HN 0.313 nan 8.360 nan 0.000 0.449 187 A N 0.942 123.746 122.820 -0.028 0.000 1.972 187 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 187 A C 1.975 179.521 177.584 -0.063 0.000 1.169 187 A CA 1.616 53.644 52.037 -0.016 0.000 0.635 187 A CB -0.345 18.649 19.000 -0.010 0.000 0.810 187 A HN 0.215 nan 8.150 nan 0.000 0.446 188 E N -1.500 118.608 120.200 -0.153 0.000 2.033 188 E HA -0.145 4.205 4.350 -0.001 0.000 0.189 188 E C 1.711 178.174 176.600 -0.228 0.000 0.979 188 E CA 0.931 57.199 56.400 -0.219 0.000 0.802 188 E CB -0.240 29.262 29.700 -0.331 0.000 0.763 188 E HN 0.653 nan 8.360 nan 0.000 0.449 189 Y N 0.636 120.804 120.300 -0.221 0.000 2.193 189 Y HA -0.212 4.338 4.550 -0.001 0.000 0.285 189 Y C 2.043 177.853 175.900 -0.150 0.000 1.166 189 Y CA 1.141 59.096 58.100 -0.242 0.000 1.181 189 Y CB -0.260 37.876 38.460 -0.540 0.000 0.976 189 Y HN 0.125 nan 8.280 nan 0.000 0.520 190 L N -1.647 119.593 121.223 0.028 0.000 2.492 190 L HA 0.149 4.489 4.340 -0.001 0.000 0.223 190 L C 1.650 178.524 176.870 0.007 0.000 1.132 190 L CA 0.697 55.544 54.840 0.012 0.000 0.850 190 L CB -0.584 41.505 42.059 0.051 0.000 0.966 190 L HN 0.411 nan 8.230 nan 0.000 0.454 191 G N 0.985 109.789 108.800 0.006 0.000 2.198 191 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.257 191 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.257 191 G C -0.075 174.837 174.900 0.021 0.000 1.042 191 G CA 0.141 45.248 45.100 0.012 0.000 0.791 191 G HN 0.243 nan 8.290 nan 0.000 0.502 192 L N -1.178 120.064 121.223 0.031 0.000 2.279 192 L HA 0.630 4.970 4.340 -0.001 0.000 0.262 192 L C 0.572 177.470 176.870 0.046 0.000 1.019 192 L CA -1.264 53.614 54.840 0.062 0.000 0.823 192 L CB 1.225 43.356 42.059 0.120 0.000 1.358 192 L HN 0.075 nan 8.230 nan 0.000 0.432 193 E N 0.825 121.062 120.200 0.062 0.000 2.338 193 E HA 0.350 4.700 4.350 -0.001 0.000 0.272 193 E C -0.416 176.202 176.600 0.030 0.000 1.029 193 E CA -0.527 55.895 56.400 0.037 0.000 0.872 193 E CB 1.504 31.229 29.700 0.041 0.000 1.015 193 E HN 0.588 nan 8.360 nan 0.000 0.417 194 A N 2.105 124.930 122.820 0.008 0.000 2.511 194 A HA 0.400 4.720 4.320 -0.001 0.000 0.242 194 A C 1.212 178.794 177.584 -0.003 0.000 1.069 194 A CA 0.750 52.787 52.037 -0.000 0.000 0.763 194 A CB -0.164 18.829 19.000 -0.013 0.000 1.001 194 A HN 0.838 nan 8.150 nan 0.000 0.498 195 G N 1.134 109.929 108.800 -0.009 0.000 2.213 195 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.226 195 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.226 195 G C 0.241 175.116 174.900 -0.041 0.000 0.992 195 G CA 0.129 45.217 45.100 -0.021 0.000 0.632 195 G HN 0.744 nan 8.290 nan 0.000 0.511 196 L N 1.604 122.802 121.223 -0.042 0.000 2.472 196 L HA 0.380 4.720 4.340 -0.001 0.000 0.260 196 L C -1.665 175.091 176.870 -0.190 0.000 1.209 196 L CA -1.802 52.962 54.840 -0.126 0.000 0.817 196 L CB 0.336 42.368 42.059 -0.046 0.000 1.106 196 L HN -0.041 nan 8.230 nan 0.000 0.479 197 P HA 0.180 nan 4.420 nan 0.000 0.274 197 P C -1.701 175.536 177.300 -0.104 0.000 1.231 197 P CA -0.329 62.604 63.100 -0.279 0.000 0.790 197 P CB 0.610 32.064 31.700 -0.411 0.000 0.951 198 K N 1.188 121.621 120.400 0.055 0.000 2.498 198 K HA 0.611 4.931 4.320 -0.001 0.000 0.254 198 K C -1.394 175.344 176.600 0.230 0.000 0.933 198 K CA -1.127 55.279 56.287 0.199 0.000 0.806 198 K CB 1.038 33.673 32.500 0.224 0.000 1.301 198 K HN 0.074 nan 8.250 nan 0.000 0.432 199 L N 2.947 124.350 121.223 0.301 0.000 2.360 199 L HA 0.315 4.655 4.340 -0.001 0.000 0.276 199 L C -1.380 175.730 176.870 0.401 0.000 1.121 199 L CA 0.096 55.116 54.840 0.300 0.000 0.845 199 L CB -0.028 42.180 42.059 0.249 0.000 1.143 199 L HN 0.729 nan 8.230 nan 0.000 0.452 200 Y N 6.120 126.556 120.300 0.226 0.000 2.326 200 Y HA 0.645 5.195 4.550 -0.001 0.000 0.331 200 Y C -0.903 175.171 175.900 0.290 0.000 0.962 200 Y CA -0.955 57.276 58.100 0.220 0.000 1.167 200 Y CB 0.932 39.483 38.460 0.152 0.000 1.148 200 Y HN 0.526 nan 8.280 nan 0.000 0.463 201 I N 6.292 126.652 120.570 -0.351 0.000 2.406 201 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 201 I C -0.844 175.035 176.117 -0.397 0.000 0.999 201 I CA -0.767 60.397 61.300 -0.226 0.000 1.124 201 I CB 1.883 39.851 38.000 -0.054 0.000 1.289 201 I HN 0.561 nan 8.210 nan 0.000 0.441 202 E N 4.913 125.030 120.200 -0.138 0.000 2.156 202 E HA 0.469 4.819 4.350 -0.001 0.000 0.279 202 E C -1.040 175.630 176.600 0.116 0.000 0.965 202 E CA -0.490 55.898 56.400 -0.020 0.000 0.789 202 E CB 1.895 31.726 29.700 0.218 0.000 1.098 202 E HN 0.457 nan 8.360 nan 0.000 0.397 203 S N 2.945 118.642 115.700 -0.005 0.000 2.513 203 S HA 0.519 4.989 4.470 -0.001 0.000 0.299 203 S C -0.482 174.090 174.600 -0.046 0.000 1.087 203 S CA -0.796 57.335 58.200 -0.115 0.000 1.012 203 S CB 0.943 64.018 63.200 -0.208 0.000 1.044 203 S HN 0.328 nan 8.310 nan 0.000 0.485 204 I N 2.707 123.164 120.570 -0.190 0.000 2.418 204 I HA 0.467 4.636 4.170 -0.001 0.000 0.287 204 I C -1.103 174.693 176.117 -0.535 0.000 1.008 204 I CA -0.755 60.425 61.300 -0.199 0.000 1.104 204 I CB 0.536 38.487 38.000 -0.081 0.000 1.264 204 I HN 0.484 nan 8.210 nan 0.000 0.438 205 F N 4.615 124.292 119.950 -0.455 0.000 2.443 205 F HA 0.507 5.034 4.527 -0.001 0.000 0.335 205 F C 0.337 175.676 175.800 -0.769 0.000 1.104 205 F CA -0.389 57.301 58.000 -0.517 0.000 1.013 205 F CB 1.228 39.884 39.000 -0.574 0.000 1.136 205 F HN 0.411 nan 8.300 nan 0.000 0.470 206 H N 2.037 121.003 119.070 -0.173 0.000 2.622 206 H HA 0.531 5.087 4.556 -0.001 0.000 0.363 206 H C -0.335 175.078 175.328 0.141 0.000 1.151 206 H CA -0.870 55.074 56.048 -0.173 0.000 1.184 206 H CB 1.356 30.594 29.762 -0.874 0.000 1.643 206 H HN 0.421 nan 8.280 nan 0.000 0.531 207 L N 0.814 122.255 121.223 0.363 0.000 2.474 207 L HA 0.017 4.357 4.340 -0.001 0.000 0.259 207 L C 1.594 178.511 176.870 0.078 0.000 1.232 207 L CA 0.172 55.124 54.840 0.186 0.000 0.821 207 L CB 0.437 42.574 42.059 0.130 0.000 1.108 207 L HN 0.892 nan 8.230 nan 0.000 0.495 208 T N -2.725 111.882 114.554 0.090 0.000 2.881 208 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 208 T C 1.229 176.022 174.700 0.154 0.000 1.068 208 T CA 1.265 63.440 62.100 0.125 0.000 1.131 208 T CB -0.527 68.400 68.868 0.098 0.000 0.871 208 T HN 0.699 nan 8.240 nan 0.000 0.479 209 N N 1.952 120.726 118.700 0.124 0.000 2.550 209 N HA 0.104 4.843 4.740 -0.001 0.000 0.186 209 N C 1.682 177.302 175.510 0.183 0.000 1.110 209 N CA 0.795 53.927 53.050 0.136 0.000 0.912 209 N CB -0.680 37.868 38.487 0.102 0.000 0.968 209 N HN 0.707 nan 8.380 nan 0.000 0.448 210 G N 0.321 109.231 108.800 0.183 0.000 2.159 210 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.256 210 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.256 210 G C -0.197 174.838 174.900 0.224 0.000 0.977 210 G CA 0.184 45.407 45.100 0.204 0.000 0.652 210 G HN 0.570 nan 8.290 nan 0.000 0.531 211 Q N 1.138 121.051 119.800 0.187 0.000 2.286 211 Q HA 0.420 4.760 4.340 -0.001 0.000 0.267 211 Q C -2.181 173.935 176.000 0.193 0.000 1.028 211 Q CA -1.697 54.218 55.803 0.187 0.000 0.901 211 Q CB 0.887 29.717 28.738 0.153 0.000 1.183 211 Q HN 0.229 nan 8.270 nan 0.000 0.392 212 P HA -0.039 nan 4.420 nan 0.000 0.269 212 P C -0.800 176.550 177.300 0.084 0.000 1.209 212 P CA 0.354 63.383 63.100 -0.119 0.000 0.776 212 P CB 0.266 31.871 31.700 -0.159 0.000 0.876 213 F N -0.703 119.253 119.950 0.010 0.000 2.876 213 F HA 0.493 5.019 4.527 -0.001 0.000 0.344 213 F C -0.451 175.427 175.800 0.130 0.000 1.029 213 F CA -0.279 57.785 58.000 0.107 0.000 1.154 213 F CB 0.394 39.483 39.000 0.147 0.000 1.040 213 F HN 0.068 nan 8.300 nan 0.000 0.576 214 D N 0.367 120.470 120.400 -0.494 0.000 2.936 214 D HA 0.235 4.875 4.640 -0.001 0.000 0.238 214 D C -2.112 174.095 176.300 -0.155 0.000 1.248 214 D CA -0.352 53.395 54.000 -0.421 0.000 0.903 214 D CB 1.700 42.166 40.800 -0.557 0.000 1.544 214 D HN 0.120 nan 8.370 nan 0.000 0.543 215 Y N 2.992 123.165 120.300 -0.211 0.000 2.331 215 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 215 Y C -1.076 174.834 175.900 0.016 0.000 0.960 215 Y CA -0.875 57.186 58.100 -0.065 0.000 1.130 215 Y CB 1.349 39.778 38.460 -0.051 0.000 1.164 215 Y HN 0.318 nan 8.280 nan 0.000 0.458 216 S N 5.767 121.177 115.700 -0.483 0.000 2.542 216 S HA 0.719 5.189 4.470 -0.001 0.000 0.293 216 S C -1.664 172.608 174.600 -0.548 0.000 1.089 216 S CA -1.083 56.853 58.200 -0.440 0.000 0.961 216 S CB 1.967 65.056 63.200 -0.185 0.000 1.062 216 S HN 0.628 nan 8.310 nan 0.000 0.483 217 K N 2.348 122.498 120.400 -0.416 0.000 2.413 217 K HA 0.599 4.919 4.320 -0.001 0.000 0.257 217 K C -1.292 175.137 176.600 -0.285 0.000 0.946 217 K CA -0.433 55.659 56.287 -0.326 0.000 0.823 217 K CB 1.598 34.054 32.500 -0.074 0.000 1.109 217 K HN 0.662 nan 8.250 nan 0.000 0.427 218 I N 1.392 121.748 120.570 -0.358 0.000 2.569 218 I HA 0.184 4.354 4.170 -0.001 0.000 0.290 218 I C -0.645 175.364 176.117 -0.179 0.000 1.088 218 I CA -0.705 60.403 61.300 -0.321 0.000 1.047 218 I CB 2.393 40.171 38.000 -0.369 0.000 1.237 218 I HN 0.421 nan 8.210 nan 0.000 0.421 219 S N 4.994 120.638 115.700 -0.093 0.000 2.474 219 S HA 0.541 5.011 4.470 -0.001 0.000 0.321 219 S C -0.827 173.748 174.600 -0.041 0.000 1.080 219 S CA -0.471 57.806 58.200 0.129 0.000 1.106 219 S CB 0.515 63.885 63.200 0.283 0.000 0.984 219 S HN 0.271 nan 8.310 nan 0.000 0.464 220 Y N 2.206 122.623 120.300 0.196 0.000 2.307 220 Y HA 0.306 4.856 4.550 -0.001 0.000 0.324 220 Y C 0.976 176.990 175.900 0.190 0.000 1.238 220 Y CA -0.654 57.560 58.100 0.190 0.000 1.280 220 Y CB 0.614 39.234 38.460 0.267 0.000 1.248 220 Y HN 0.486 nan 8.280 nan 0.000 0.508 221 N N 2.185 121.056 118.700 0.286 0.000 2.401 221 N HA -0.076 4.663 4.740 -0.001 0.000 0.255 221 N C 0.346 175.964 175.510 0.182 0.000 1.110 221 N CA -0.156 53.008 53.050 0.190 0.000 0.949 221 N CB 0.107 38.630 38.487 0.060 0.000 1.110 221 N HN 0.727 nan 8.380 nan 0.000 0.490 222 Y N 2.374 122.748 120.300 0.124 0.000 2.569 222 Y HA 0.075 4.625 4.550 -0.001 0.000 0.293 222 Y C 0.925 176.851 175.900 0.042 0.000 1.144 222 Y CA 0.933 59.092 58.100 0.098 0.000 1.321 222 Y CB 0.081 38.598 38.460 0.095 0.000 0.982 222 Y HN 0.525 nan 8.280 nan 0.000 0.558 223 E N -0.146 119.704 120.200 -0.583 0.000 2.415 223 E HA -0.016 4.333 4.350 -0.001 0.000 0.197 223 E C 1.179 177.629 176.600 -0.249 0.000 1.007 223 E CA 0.232 56.314 56.400 -0.531 0.000 0.890 223 E CB 0.158 29.528 29.700 -0.550 0.000 0.891 223 E HN 0.568 nan 8.360 nan 0.000 0.496 224 Q N 0.140 119.836 119.800 -0.173 0.000 2.217 224 Q HA 0.138 4.478 4.340 -0.001 0.000 0.217 224 Q C 0.202 176.103 176.000 -0.165 0.000 0.844 224 Q CA 0.139 55.866 55.803 -0.127 0.000 0.957 224 Q CB 1.553 30.247 28.738 -0.073 0.000 1.127 224 Q HN 0.075 nan 8.270 nan 0.000 0.503 225 S N 1.199 116.781 115.700 -0.197 0.000 2.569 225 S HA 0.762 5.232 4.470 -0.001 0.000 0.280 225 S C -0.744 173.567 174.600 -0.482 0.000 1.111 225 S CA -0.717 57.241 58.200 -0.403 0.000 0.887 225 S CB 2.529 65.535 63.200 -0.323 0.000 1.095 225 S HN 0.088 nan 8.310 nan 0.000 0.476 226 Q N 0.772 120.068 119.800 -0.839 0.000 2.594 226 Q HA 0.551 4.891 4.340 -0.001 0.000 0.278 226 Q C -2.123 173.458 176.000 -0.698 0.000 0.961 226 Q CA -0.613 54.848 55.803 -0.571 0.000 0.844 226 Q CB 0.716 29.227 28.738 -0.377 0.000 1.475 226 Q HN 0.650 nan 8.270 nan 0.000 0.389 227 F N 0.031 120.081 119.950 0.166 0.000 2.556 227 F HA 0.624 5.151 4.527 -0.000 0.000 0.314 227 F C -0.356 175.492 175.800 0.080 0.000 1.106 227 F CA -1.049 57.001 58.000 0.084 0.000 0.911 227 F CB 2.336 41.294 39.000 -0.070 0.000 1.190 227 F HN 0.409 nan 8.300 nan 0.000 0.448 228 V N 4.483 124.493 119.914 0.159 0.000 2.483 228 V HA 0.865 4.985 4.120 -0.001 0.000 0.295 228 V C -1.514 174.555 176.094 -0.043 0.000 1.035 228 V CA -0.618 61.614 62.300 -0.114 0.000 0.896 228 V CB 1.882 33.480 31.823 -0.374 0.000 0.986 228 V HN 0.648 nan 8.190 nan 0.000 0.447 229 V N 6.752 126.610 119.914 -0.093 0.000 2.760 229 V HA 0.633 4.753 4.120 -0.001 0.000 0.309 229 V C -0.930 175.118 176.094 -0.078 0.000 1.077 229 V CA -0.335 61.930 62.300 -0.058 0.000 0.910 229 V CB 2.315 34.108 31.823 -0.050 0.000 1.008 229 V HN 1.023 nan 8.190 nan 0.000 0.424 230 Q N 4.285 124.059 119.800 -0.042 0.000 2.337 230 Q HA 0.827 5.166 4.340 -0.001 0.000 0.266 230 Q C -0.628 175.358 176.000 -0.024 0.000 1.023 230 Q CA -0.604 55.179 55.803 -0.033 0.000 0.829 230 Q CB 2.415 31.157 28.738 0.008 0.000 1.306 230 Q HN 1.007 nan 8.270 nan 0.000 0.449 231 A N 1.822 124.622 122.820 -0.034 0.000 2.324 231 A HA 0.448 4.768 4.320 -0.001 0.000 0.330 231 A C -0.070 177.499 177.584 -0.026 0.000 1.165 231 A CA -0.664 51.354 52.037 -0.032 0.000 0.813 231 A CB 0.572 19.546 19.000 -0.043 0.000 1.197 231 A HN 0.804 nan 8.150 nan 0.000 0.484 232 N N 0.354 119.046 118.700 -0.014 0.000 2.409 232 N HA 0.098 4.838 4.740 -0.001 0.000 0.174 232 N C 0.209 175.707 175.510 -0.020 0.000 1.037 232 N CA 0.679 53.727 53.050 -0.005 0.000 0.898 232 N CB 0.296 38.802 38.487 0.031 0.000 1.010 232 N HN 0.463 nan 8.380 nan 0.000 0.445 233 S N 0.000 115.685 115.700 -0.024 0.000 2.498 233 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 233 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 233 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517