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 2zcm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDKIIDNAIT LFSEKGYDGT TLDDISKSVN IKKASLYYHY DNKEEIYRKS DATA SEQUENCE VENCFNYFID FXXXXXXXXY SIDGLYQFLF KFIFDVDERY IKLYVQLSSA DATA SEQUENCE PEALNSEIKH HLQEINTTLH DELIKYYDPT HIALDKEDFI NXILXFLETW DATA SEQUENCE YFRASFSQKF GIIEDSKNRF KDQVYSLLNV FLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.561 176.600 -0.065 0.000 0.988 2 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 2 K CB 0.000 32.534 32.500 0.057 0.000 1.064 3 D N 1.937 122.321 120.400 -0.026 0.000 2.144 3 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 3 D C 1.633 177.911 176.300 -0.037 0.000 0.984 3 D CA 1.334 55.327 54.000 -0.013 0.000 0.834 3 D CB 0.140 40.945 40.800 0.008 0.000 0.955 3 D HN 0.018 nan 8.370 nan 0.000 0.465 4 K N 0.998 121.362 120.400 -0.060 0.000 2.097 4 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 4 K C 2.075 178.614 176.600 -0.102 0.000 1.050 4 K CA 0.652 56.895 56.287 -0.073 0.000 0.938 4 K CB -0.416 32.039 32.500 -0.074 0.000 0.718 4 K HN 0.108 nan 8.250 nan 0.000 0.442 5 I N 0.416 120.900 120.570 -0.144 0.000 2.179 5 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 5 I C 1.794 177.853 176.117 -0.097 0.000 1.088 5 I CA 0.792 61.998 61.300 -0.157 0.000 1.357 5 I CB -0.275 37.580 38.000 -0.241 0.000 1.051 5 I HN 0.136 nan 8.210 nan 0.000 0.409 6 I N 0.488 121.024 120.570 -0.058 0.000 2.252 6 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 6 I C 2.238 178.333 176.117 -0.037 0.000 1.102 6 I CA 1.608 62.900 61.300 -0.014 0.000 1.385 6 I CB -1.372 36.639 38.000 0.018 0.000 1.064 6 I HN 0.261 nan 8.210 nan 0.000 0.414 7 D N 1.064 121.435 120.400 -0.049 0.000 2.097 7 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 7 D C 1.953 178.186 176.300 -0.112 0.000 0.989 7 D CA 1.264 55.223 54.000 -0.068 0.000 0.827 7 D CB -0.040 40.732 40.800 -0.046 0.000 0.966 7 D HN 0.213 nan 8.370 nan 0.000 0.456 8 N N -0.312 118.318 118.700 -0.115 0.000 2.270 8 N HA -0.074 4.665 4.740 -0.001 0.000 0.181 8 N C 1.644 177.038 175.510 -0.193 0.000 1.016 8 N CA 0.960 53.923 53.050 -0.145 0.000 0.870 8 N CB -0.070 38.335 38.487 -0.138 0.000 0.979 8 N HN 0.191 nan 8.380 nan 0.000 0.431 9 A N 1.479 124.185 122.820 -0.189 0.000 1.898 9 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 9 A C 2.271 179.747 177.584 -0.180 0.000 1.181 9 A CA 0.733 52.587 52.037 -0.305 0.000 0.620 9 A CB -0.553 18.362 19.000 -0.142 0.000 0.819 9 A HN 0.157 nan 8.150 nan 0.000 0.442 10 I N -0.321 120.208 120.570 -0.069 0.000 2.163 10 I HA -0.265 3.905 4.170 -0.001 0.000 0.243 10 I C 2.629 178.645 176.117 -0.168 0.000 1.085 10 I CA 1.840 63.081 61.300 -0.098 0.000 1.347 10 I CB -0.648 37.169 38.000 -0.305 0.000 1.044 10 I HN 0.271 nan 8.210 nan 0.000 0.408 11 T N 1.312 115.740 114.554 -0.210 0.000 2.652 11 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 11 T C 1.929 176.525 174.700 -0.174 0.000 1.039 11 T CA 1.421 63.402 62.100 -0.199 0.000 1.153 11 T CB -0.406 68.353 68.868 -0.181 0.000 0.863 11 T HN 0.226 nan 8.240 nan 0.000 0.428 12 L N -0.400 120.693 121.223 -0.218 0.000 2.017 12 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 12 L C 2.403 179.175 176.870 -0.164 0.000 1.073 12 L CA 1.274 55.968 54.840 -0.244 0.000 0.745 12 L CB -0.613 41.229 42.059 -0.361 0.000 0.894 12 L HN 0.167 nan 8.230 nan 0.000 0.432 13 F N 0.358 120.273 119.950 -0.058 0.000 2.134 13 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 13 F C 3.025 178.803 175.800 -0.037 0.000 1.097 13 F CA 1.433 59.433 58.000 0.001 0.000 1.264 13 F CB -1.174 37.902 39.000 0.127 0.000 1.001 13 F HN 0.188 nan 8.300 nan 0.000 0.479 14 S N -0.385 115.369 115.700 0.089 0.000 2.382 14 S HA -0.190 4.280 4.470 -0.001 0.000 0.228 14 S C 1.785 176.336 174.600 -0.082 0.000 1.027 14 S CA 1.445 59.627 58.200 -0.029 0.000 0.991 14 S CB -0.605 62.522 63.200 -0.122 0.000 0.823 14 S HN 0.535 nan 8.310 nan 0.000 0.469 15 E N 1.169 121.310 120.200 -0.097 0.000 2.112 15 E HA 0.019 4.369 4.350 -0.001 0.000 0.190 15 E C 1.936 178.472 176.600 -0.106 0.000 0.979 15 E CA 0.980 57.303 56.400 -0.128 0.000 0.814 15 E CB 0.009 29.626 29.700 -0.137 0.000 0.762 15 E HN 0.614 nan 8.360 nan 0.000 0.460 16 K N -0.472 119.890 120.400 -0.063 0.000 2.380 16 K HA 0.218 4.538 4.320 -0.001 0.000 0.198 16 K C 0.341 176.940 176.600 -0.002 0.000 1.070 16 K CA 0.339 56.598 56.287 -0.047 0.000 1.040 16 K CB 1.667 34.130 32.500 -0.061 0.000 0.903 16 K HN 0.144 nan 8.250 nan 0.000 0.549 17 G N 1.133 109.965 108.800 0.054 0.000 2.712 17 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.686 17 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.686 17 G C -0.046 174.958 174.900 0.174 0.000 1.321 17 G CA -0.227 44.928 45.100 0.092 0.000 0.813 17 G HN 0.158 nan 8.290 nan 0.000 0.599 18 Y N 0.998 121.292 120.300 -0.010 0.000 2.128 18 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 18 Y C 2.763 178.663 175.900 0.000 0.000 1.154 18 Y CA 3.023 61.069 58.100 -0.090 0.000 1.149 18 Y CB 0.057 38.196 38.460 -0.535 0.000 0.976 18 Y HN 0.724 nan 8.280 nan 0.000 0.505 19 D N -1.715 118.708 120.400 0.038 0.000 2.219 19 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 19 D C 1.978 178.241 176.300 -0.061 0.000 0.970 19 D CA 1.325 55.312 54.000 -0.022 0.000 0.851 19 D CB -0.827 39.993 40.800 0.034 0.000 0.943 19 D HN 0.446 nan 8.370 nan 0.000 0.488 20 G N -0.396 108.381 108.800 -0.038 0.000 3.042 20 G HA2 0.061 4.020 3.960 -0.001 0.000 0.212 20 G HA3 0.061 4.020 3.960 -0.001 0.000 0.212 20 G C 0.329 175.184 174.900 -0.075 0.000 1.166 20 G CA -0.080 44.990 45.100 -0.049 0.000 0.767 20 G HN 0.199 nan 8.290 nan 0.000 0.546 21 T N 1.251 115.751 114.554 -0.090 0.000 2.794 21 T HA 0.520 4.870 4.350 -0.001 0.000 0.280 21 T C 0.273 174.870 174.700 -0.173 0.000 0.987 21 T CA -0.319 61.690 62.100 -0.150 0.000 0.993 21 T CB 1.690 70.435 68.868 -0.206 0.000 0.939 21 T HN 0.214 nan 8.240 nan 0.000 0.449 22 T N 0.635 115.091 114.554 -0.164 0.000 2.950 22 T HA 0.546 4.896 4.350 -0.001 0.000 0.288 22 T C 1.459 176.079 174.700 -0.134 0.000 1.035 22 T CA -1.041 60.978 62.100 -0.135 0.000 1.028 22 T CB 0.851 69.657 68.868 -0.104 0.000 1.109 22 T HN 0.346 nan 8.240 nan 0.000 0.514 23 L N 0.184 121.353 121.223 -0.089 0.000 2.131 23 L HA -0.008 4.331 4.340 -0.001 0.000 0.210 23 L C 2.493 179.320 176.870 -0.072 0.000 1.092 23 L CA 1.586 56.389 54.840 -0.061 0.000 0.759 23 L CB -0.570 41.483 42.059 -0.009 0.000 0.903 23 L HN 0.825 nan 8.230 nan 0.000 0.435 24 D N -0.023 120.332 120.400 -0.075 0.000 2.144 24 D HA -0.212 4.428 4.640 -0.001 0.000 0.199 24 D C 1.723 177.971 176.300 -0.087 0.000 0.984 24 D CA 1.208 55.166 54.000 -0.070 0.000 0.834 24 D CB 0.134 40.896 40.800 -0.064 0.000 0.955 24 D HN 0.203 nan 8.370 nan 0.000 0.465 25 D N -0.185 120.148 120.400 -0.110 0.000 2.097 25 D HA -0.132 4.508 4.640 -0.001 0.000 0.195 25 D C 2.262 178.475 176.300 -0.145 0.000 0.989 25 D CA 0.760 54.682 54.000 -0.130 0.000 0.827 25 D CB -0.263 40.440 40.800 -0.162 0.000 0.966 25 D HN 0.377 nan 8.370 nan 0.000 0.456 26 I N 1.222 121.690 120.570 -0.170 0.000 2.202 26 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 26 I C 2.610 178.653 176.117 -0.124 0.000 1.091 26 I CA 1.255 62.449 61.300 -0.177 0.000 1.368 26 I CB -0.313 37.570 38.000 -0.195 0.000 1.058 26 I HN 0.005 nan 8.210 nan 0.000 0.410 27 S N 0.980 116.625 115.700 -0.092 0.000 2.368 27 S HA -0.222 4.248 4.470 -0.001 0.000 0.225 27 S C 1.996 176.556 174.600 -0.066 0.000 1.030 27 S CA 1.075 59.235 58.200 -0.067 0.000 0.999 27 S CB -0.482 62.693 63.200 -0.041 0.000 0.844 27 S HN 0.360 nan 8.310 nan 0.000 0.459 28 K N 1.487 121.846 120.400 -0.069 0.000 2.147 28 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 28 K C 2.576 179.135 176.600 -0.068 0.000 1.049 28 K CA 1.403 57.653 56.287 -0.062 0.000 0.936 28 K CB -0.356 32.107 32.500 -0.063 0.000 0.722 28 K HN 0.672 nan 8.250 nan 0.000 0.446 29 S N 0.304 115.952 115.700 -0.086 0.000 2.474 29 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 29 S C 1.563 176.116 174.600 -0.080 0.000 0.997 29 S CA 0.912 59.059 58.200 -0.089 0.000 0.949 29 S CB -0.102 63.030 63.200 -0.114 0.000 0.766 29 S HN 0.154 nan 8.310 nan 0.000 0.517 30 V N -2.387 117.480 119.914 -0.077 0.000 3.159 30 V HA 0.435 4.554 4.120 -0.001 0.000 0.333 30 V C -0.067 175.999 176.094 -0.046 0.000 1.424 30 V CA -0.470 61.788 62.300 -0.070 0.000 1.125 30 V CB -1.297 30.466 31.823 -0.100 0.000 1.075 30 V HN 0.356 nan 8.190 nan 0.000 0.482 31 N N 1.909 120.585 118.700 -0.039 0.000 2.740 31 N HA -0.172 4.568 4.740 -0.001 0.000 0.248 31 N C -0.157 175.347 175.510 -0.009 0.000 1.062 31 N CA 1.547 54.583 53.050 -0.023 0.000 0.704 31 N CB -1.244 37.234 38.487 -0.015 0.000 0.968 31 N HN 0.996 nan 8.380 nan 0.000 0.547 32 I N -3.866 116.696 120.570 -0.014 0.000 3.002 32 I HA 0.551 4.721 4.170 -0.001 0.000 0.310 32 I C 0.084 176.194 176.117 -0.012 0.000 1.087 32 I CA -1.119 60.181 61.300 0.001 0.000 1.017 32 I CB 1.801 39.816 38.000 0.027 0.000 1.226 32 I HN -0.342 nan 8.210 nan 0.000 0.443 33 K N 2.678 123.071 120.400 -0.012 0.000 2.258 33 K HA 0.128 4.448 4.320 -0.001 0.000 0.264 33 K C 0.796 177.387 176.600 -0.014 0.000 1.007 33 K CA -0.277 56.002 56.287 -0.014 0.000 0.941 33 K CB 1.298 33.793 32.500 -0.008 0.000 0.966 33 K HN 0.756 nan 8.250 nan 0.000 0.480 34 K N 0.585 120.977 120.400 -0.014 0.000 2.097 34 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 34 K C 1.677 178.284 176.600 0.013 0.000 1.049 34 K CA 1.599 57.879 56.287 -0.011 0.000 0.933 34 K CB -0.168 32.312 32.500 -0.032 0.000 0.717 34 K HN 0.451 nan 8.250 nan 0.000 0.442 35 A N 1.457 124.295 122.820 0.030 0.000 1.929 35 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 35 A C 2.213 179.888 177.584 0.153 0.000 1.176 35 A CA 1.529 53.637 52.037 0.117 0.000 0.628 35 A CB -0.523 18.585 19.000 0.180 0.000 0.816 35 A HN 0.366 nan 8.150 nan 0.000 0.444 36 S N -0.387 115.301 115.700 -0.021 0.000 2.382 36 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 36 S C 1.853 176.353 174.600 -0.167 0.000 1.027 36 S CA 1.433 59.422 58.200 -0.353 0.000 0.991 36 S CB -0.398 62.552 63.200 -0.416 0.000 0.823 36 S HN 0.515 nan 8.310 nan 0.000 0.469 37 L N 0.670 121.913 121.223 0.033 0.000 2.017 37 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 37 L C 2.007 178.980 176.870 0.172 0.000 1.073 37 L CA 1.799 56.741 54.840 0.171 0.000 0.745 37 L CB -0.909 41.199 42.059 0.082 0.000 0.894 37 L HN 0.352 nan 8.230 nan 0.000 0.432 38 Y N -1.233 119.030 120.300 -0.061 0.000 2.145 38 Y HA -0.322 4.228 4.550 -0.001 0.000 0.286 38 Y C 2.122 177.897 175.900 -0.207 0.000 1.145 38 Y CA 2.226 60.213 58.100 -0.188 0.000 1.148 38 Y CB -0.318 37.903 38.460 -0.398 0.000 0.981 38 Y HN 0.287 nan 8.280 nan 0.000 0.507 39 Y N -1.627 118.789 120.300 0.194 0.000 2.347 39 Y HA -0.050 4.500 4.550 -0.000 0.000 0.294 39 Y C 2.435 178.404 175.900 0.115 0.000 1.117 39 Y CA 1.588 59.771 58.100 0.138 0.000 1.184 39 Y CB -0.598 37.998 38.460 0.226 0.000 1.047 39 Y HN 0.269 nan 8.280 nan 0.000 0.546 40 H N -2.952 116.129 119.070 0.019 0.000 2.482 40 H HA -0.031 4.524 4.556 -0.001 0.000 0.286 40 H C 0.742 175.719 175.328 -0.586 0.000 1.017 40 H CA 1.157 57.021 56.048 -0.307 0.000 1.322 40 H CB 0.337 29.811 29.762 -0.480 0.000 1.426 40 H HN 0.312 nan 8.280 nan 0.000 0.546 41 Y N -0.507 119.869 120.300 0.127 0.000 2.886 41 Y HA 0.232 4.782 4.550 -0.001 0.000 0.244 41 Y C 0.195 176.087 175.900 -0.012 0.000 1.017 41 Y CA -0.253 57.879 58.100 0.053 0.000 1.389 41 Y CB 1.073 39.564 38.460 0.051 0.000 1.477 41 Y HN -0.064 nan 8.280 nan 0.000 0.466 42 D N -0.990 119.463 120.400 0.089 0.000 2.783 42 D HA 0.125 4.764 4.640 -0.001 0.000 0.253 42 D C -1.623 174.602 176.300 -0.125 0.000 1.206 42 D CA -0.536 53.446 54.000 -0.030 0.000 0.740 42 D CB 0.896 41.736 40.800 0.067 0.000 1.313 42 D HN 0.166 nan 8.370 nan 0.000 0.427 43 N N -0.175 118.408 118.700 -0.195 0.000 2.347 43 N HA 0.104 4.844 4.740 -0.001 0.000 0.253 43 N C 0.860 176.435 175.510 0.107 0.000 1.274 43 N CA -0.426 52.569 53.050 -0.090 0.000 0.941 43 N CB 1.108 39.553 38.487 -0.070 0.000 1.200 43 N HN 0.323 nan 8.380 nan 0.000 0.514 44 K N -0.362 120.145 120.400 0.178 0.000 2.063 44 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 44 K C 1.516 178.331 176.600 0.358 0.000 1.048 44 K CA 1.547 57.974 56.287 0.232 0.000 0.928 44 K CB -0.121 32.452 32.500 0.120 0.000 0.713 44 K HN 0.747 nan 8.250 nan 0.000 0.442 45 E N 0.335 120.728 120.200 0.321 0.000 2.110 45 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 45 E C 1.809 178.559 176.600 0.250 0.000 0.988 45 E CA 1.421 58.010 56.400 0.316 0.000 0.804 45 E CB 0.066 29.878 29.700 0.187 0.000 0.745 45 E HN 0.267 nan 8.360 nan 0.000 0.458 46 E N 0.449 120.756 120.200 0.178 0.000 2.107 46 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 46 E C 1.852 178.551 176.600 0.166 0.000 0.982 46 E CA 0.995 57.476 56.400 0.135 0.000 0.809 46 E CB -0.133 29.614 29.700 0.078 0.000 0.756 46 E HN 0.378 nan 8.360 nan 0.000 0.459 47 I N -0.052 120.649 120.570 0.218 0.000 2.286 47 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 47 I C 2.043 178.362 176.117 0.336 0.000 1.115 47 I CA 1.268 62.721 61.300 0.254 0.000 1.392 47 I CB -0.343 37.823 38.000 0.278 0.000 1.065 47 I HN 0.229 nan 8.210 nan 0.000 0.418 48 Y N 1.641 122.076 120.300 0.224 0.000 2.200 48 Y HA -0.242 4.308 4.550 -0.001 0.000 0.290 48 Y C 2.830 178.720 175.900 -0.015 0.000 1.137 48 Y CA 1.538 59.615 58.100 -0.039 0.000 1.163 48 Y CB -0.174 38.164 38.460 -0.203 0.000 0.988 48 Y HN -0.060 nan 8.280 nan 0.000 0.518 49 R N 0.694 121.223 120.500 0.049 0.000 2.091 49 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 49 R C 2.113 178.393 176.300 -0.033 0.000 1.136 49 R CA 2.111 58.199 56.100 -0.020 0.000 0.959 49 R CB -0.150 30.190 30.300 0.068 0.000 0.856 49 R HN 0.318 nan 8.270 nan 0.000 0.437 50 K N -0.400 120.016 120.400 0.026 0.000 2.148 50 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 50 K C 2.148 178.759 176.600 0.019 0.000 1.050 50 K CA 1.548 57.860 56.287 0.042 0.000 0.942 50 K CB 0.063 32.606 32.500 0.071 0.000 0.724 50 K HN 0.096 nan 8.250 nan 0.000 0.446 51 S N 0.646 116.339 115.700 -0.011 0.000 2.368 51 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 51 S C 2.057 176.593 174.600 -0.106 0.000 1.029 51 S CA 0.978 59.162 58.200 -0.027 0.000 0.988 51 S CB -0.100 63.122 63.200 0.037 0.000 0.838 51 S HN 0.034 nan 8.310 nan 0.000 0.462 52 V N 2.119 121.878 119.914 -0.258 0.000 2.427 52 V HA -0.100 4.020 4.120 -0.001 0.000 0.248 52 V C 2.494 178.600 176.094 0.020 0.000 1.051 52 V CA 1.367 63.544 62.300 -0.204 0.000 1.048 52 V CB -0.526 31.098 31.823 -0.332 0.000 0.666 52 V HN 0.371 nan 8.190 nan 0.000 0.456 53 E N 0.340 120.556 120.200 0.027 0.000 2.077 53 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 53 E C 2.172 178.842 176.600 0.117 0.000 0.989 53 E CA 1.160 57.600 56.400 0.068 0.000 0.800 53 E CB -0.617 29.134 29.700 0.085 0.000 0.746 53 E HN 0.602 nan 8.360 nan 0.000 0.452 54 N N 1.157 119.921 118.700 0.107 0.000 2.120 54 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 54 N C 2.088 177.713 175.510 0.192 0.000 1.024 54 N CA 1.248 54.384 53.050 0.144 0.000 0.852 54 N CB -0.477 38.092 38.487 0.137 0.000 1.003 54 N HN 0.182 nan 8.380 nan 0.000 0.424 55 C N 0.087 119.506 119.300 0.198 0.000 2.413 55 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 55 C C 2.598 177.708 174.990 0.200 0.000 1.228 55 C CA 0.585 59.742 59.018 0.233 0.000 1.731 55 C CB -1.866 25.947 27.740 0.121 0.000 2.042 55 C HN 0.435 nan 8.230 nan 0.000 0.468 56 F N 1.782 121.864 119.950 0.219 0.000 2.134 56 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 56 F C 2.418 178.352 175.800 0.224 0.000 1.097 56 F CA 1.957 60.096 58.000 0.233 0.000 1.264 56 F CB -0.766 38.174 39.000 -0.100 0.000 1.001 56 F HN 0.311 nan 8.300 nan 0.000 0.479 57 N N -0.845 118.039 118.700 0.307 0.000 2.166 57 N HA -0.238 4.501 4.740 -0.001 0.000 0.186 57 N C 1.831 177.436 175.510 0.159 0.000 1.019 57 N CA 1.133 54.314 53.050 0.219 0.000 0.856 57 N CB -0.788 37.795 38.487 0.159 0.000 0.993 57 N HN 0.381 nan 8.380 nan 0.000 0.426 58 Y N 0.338 120.579 120.300 -0.097 0.000 2.181 58 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 58 Y C 1.794 177.546 175.900 -0.247 0.000 1.146 58 Y CA 1.505 59.388 58.100 -0.363 0.000 1.164 58 Y CB -0.368 37.502 38.460 -0.983 0.000 0.982 58 Y HN -0.126 nan 8.280 nan 0.000 0.515 59 F N -0.491 119.565 119.950 0.177 0.000 2.259 59 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 59 F C 2.133 178.075 175.800 0.237 0.000 1.088 59 F CA 0.594 58.713 58.000 0.198 0.000 1.358 59 F CB -0.416 38.734 39.000 0.251 0.000 1.040 59 F HN 0.092 nan 8.300 nan 0.000 0.505 60 I N -0.043 120.757 120.570 0.384 0.000 2.233 60 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 60 I C 1.954 178.188 176.117 0.196 0.000 1.093 60 I CA 1.330 62.808 61.300 0.297 0.000 1.380 60 I CB -1.124 37.034 38.000 0.264 0.000 1.067 60 I HN 0.064 nan 8.210 nan 0.000 0.413 61 D N 0.595 121.068 120.400 0.121 0.000 2.092 61 D HA -0.174 4.465 4.640 -0.001 0.000 0.193 61 D C 1.187 177.506 176.300 0.032 0.000 0.994 61 D CA 0.628 54.656 54.000 0.046 0.000 0.828 61 D CB -0.536 40.252 40.800 -0.020 0.000 0.963 61 D HN 0.139 nan 8.370 nan 0.000 0.450 72 S N -0.733 115.056 115.700 0.148 0.000 2.661 72 S HA 0.346 4.816 4.470 -0.001 0.000 0.265 72 S C 1.301 175.987 174.600 0.144 0.000 1.225 72 S CA -0.653 57.592 58.200 0.075 0.000 0.986 72 S CB 0.948 64.150 63.200 0.003 0.000 1.008 72 S HN 0.100 nan 8.310 nan 0.000 0.565 73 I N 1.230 121.810 120.570 0.017 0.000 2.226 73 I HA -0.120 4.050 4.170 -0.001 0.000 0.245 73 I C 1.929 178.164 176.117 0.197 0.000 1.100 73 I CA 1.272 62.622 61.300 0.084 0.000 1.374 73 I CB -1.672 36.345 38.000 0.028 0.000 1.057 73 I HN 0.652 nan 8.210 nan 0.000 0.413 74 D N 0.918 121.382 120.400 0.107 0.000 2.149 74 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 74 D C 2.253 178.644 176.300 0.151 0.000 0.990 74 D CA 1.533 55.590 54.000 0.095 0.000 0.839 74 D CB -0.398 40.399 40.800 -0.005 0.000 0.948 74 D HN 0.378 nan 8.370 nan 0.000 0.460 75 G N 0.899 109.792 108.800 0.154 0.000 2.422 75 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 75 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 75 G C 1.627 176.637 174.900 0.183 0.000 1.146 75 G CA 0.554 45.777 45.100 0.206 0.000 0.769 75 G HN 0.256 nan 8.290 nan 0.000 0.547 76 L N -0.688 120.550 121.223 0.025 0.000 2.056 76 L HA 0.096 4.436 4.340 -0.001 0.000 0.207 76 L C 2.572 179.433 176.870 -0.016 0.000 1.078 76 L CA 1.452 56.075 54.840 -0.362 0.000 0.749 76 L CB -0.652 41.193 42.059 -0.356 0.000 0.901 76 L HN 0.287 nan 8.230 nan 0.000 0.433 77 Y N -0.345 119.957 120.300 0.004 0.000 2.165 77 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 77 Y C 2.690 178.717 175.900 0.212 0.000 1.155 77 Y CA 1.683 59.797 58.100 0.023 0.000 1.164 77 Y CB -0.321 38.029 38.460 -0.183 0.000 0.978 77 Y HN 0.279 nan 8.280 nan 0.000 0.513 78 Q N -0.894 119.110 119.800 0.339 0.000 2.167 78 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 78 Q C 2.198 178.447 176.000 0.414 0.000 0.970 78 Q CA 1.198 57.202 55.803 0.336 0.000 0.855 78 Q CB -0.889 27.964 28.738 0.191 0.000 0.911 78 Q HN 0.579 nan 8.270 nan 0.000 0.438 79 F N 0.888 120.952 119.950 0.189 0.000 2.102 79 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 79 F C 1.863 177.858 175.800 0.324 0.000 1.105 79 F CA 1.107 59.218 58.000 0.185 0.000 1.239 79 F CB -0.116 38.899 39.000 0.025 0.000 0.991 79 F HN -0.020 nan 8.300 nan 0.000 0.474 80 L N -1.057 120.466 121.223 0.501 0.000 2.093 80 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 80 L C 2.375 179.523 176.870 0.464 0.000 1.085 80 L CA 1.272 56.386 54.840 0.458 0.000 0.755 80 L CB -0.903 41.401 42.059 0.409 0.000 0.904 80 L HN 0.227 nan 8.230 nan 0.000 0.435 81 F N 1.156 121.347 119.950 0.403 0.000 2.095 81 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 81 F C 2.484 178.510 175.800 0.376 0.000 1.104 81 F CA 1.707 59.957 58.000 0.417 0.000 1.232 81 F CB -0.070 39.179 39.000 0.415 0.000 0.987 81 F HN -0.142 nan 8.300 nan 0.000 0.475 82 K N -0.626 120.096 120.400 0.536 0.000 2.097 82 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 82 K C 2.034 178.861 176.600 0.379 0.000 1.049 82 K CA 1.696 58.259 56.287 0.461 0.000 0.933 82 K CB -0.658 32.119 32.500 0.460 0.000 0.717 82 K HN 0.351 nan 8.250 nan 0.000 0.442 83 F N 1.939 122.022 119.950 0.221 0.000 2.126 83 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 83 F C 1.758 177.457 175.800 -0.170 0.000 1.096 83 F CA 1.333 59.339 58.000 0.010 0.000 1.255 83 F CB -0.139 38.894 39.000 0.055 0.000 0.997 83 F HN -0.110 nan 8.300 nan 0.000 0.479 84 I N -1.242 119.019 120.570 -0.516 0.000 2.233 84 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 84 I C 1.723 177.236 176.117 -1.007 0.000 1.093 84 I CA 1.277 61.898 61.300 -1.132 0.000 1.380 84 I CB -0.455 36.779 38.000 -1.276 0.000 1.067 84 I HN 0.031 nan 8.210 nan 0.000 0.413 85 F N -0.202 119.442 119.950 -0.511 0.000 2.717 85 F HA 0.051 4.578 4.527 -0.000 0.000 0.295 85 F C 1.575 177.265 175.800 -0.183 0.000 1.117 85 F CA 0.355 58.118 58.000 -0.394 0.000 1.361 85 F CB 0.034 38.655 39.000 -0.631 0.000 1.112 85 F HN 0.007 nan 8.300 nan 0.000 0.594 86 D N -0.680 119.735 120.400 0.024 0.000 2.407 86 D HA 0.143 4.783 4.640 -0.001 0.000 0.208 86 D C 0.206 176.484 176.300 -0.037 0.000 1.083 86 D CA 0.557 54.603 54.000 0.077 0.000 0.844 86 D CB 0.883 41.817 40.800 0.224 0.000 0.967 86 D HN -0.091 nan 8.370 nan 0.000 0.506 87 V N 2.448 122.237 119.914 -0.209 0.000 2.406 87 V HA 0.046 4.166 4.120 -0.001 0.000 0.272 87 V C 0.283 176.316 176.094 -0.100 0.000 1.043 87 V CA -0.855 61.300 62.300 -0.241 0.000 0.915 87 V CB 1.546 33.101 31.823 -0.448 0.000 0.988 87 V HN -0.017 nan 8.190 nan 0.000 0.466 88 D N 4.017 124.425 120.400 0.013 0.000 2.450 88 D HA -0.010 4.630 4.640 -0.001 0.000 0.247 88 D C 1.209 177.455 176.300 -0.089 0.000 1.162 88 D CA 0.311 54.298 54.000 -0.022 0.000 0.879 88 D CB 1.087 41.904 40.800 0.030 0.000 1.163 88 D HN 0.672 nan 8.370 nan 0.000 0.472 89 E N 2.866 122.993 120.200 -0.122 0.000 2.204 89 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 89 E C 1.984 178.459 176.600 -0.208 0.000 0.990 89 E CA 0.643 56.930 56.400 -0.189 0.000 0.821 89 E CB 0.072 29.659 29.700 -0.190 0.000 0.750 89 E HN 0.571 nan 8.360 nan 0.000 0.477 90 R N 0.149 120.521 120.500 -0.214 0.000 2.120 90 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 90 R C 1.493 177.595 176.300 -0.329 0.000 1.123 90 R CA 1.378 57.307 56.100 -0.284 0.000 0.975 90 R CB -0.612 29.480 30.300 -0.347 0.000 0.866 90 R HN 0.210 nan 8.270 nan 0.000 0.446 91 Y N 1.432 121.558 120.300 -0.291 0.000 2.263 91 Y HA 0.027 4.576 4.550 -0.001 0.000 0.292 91 Y C 2.321 178.240 175.900 0.032 0.000 1.130 91 Y CA 0.986 58.934 58.100 -0.253 0.000 1.179 91 Y CB -0.094 37.943 38.460 -0.706 0.000 0.998 91 Y HN -0.073 nan 8.280 nan 0.000 0.532 92 I N -0.135 120.464 120.570 0.049 0.000 2.226 92 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 92 I C 2.396 178.434 176.117 -0.132 0.000 1.100 92 I CA 1.516 62.679 61.300 -0.229 0.000 1.374 92 I CB -0.240 37.380 38.000 -0.632 0.000 1.057 92 I HN 0.069 nan 8.210 nan 0.000 0.413 93 K N 1.353 121.660 120.400 -0.156 0.000 2.057 93 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 93 K C 1.975 178.555 176.600 -0.033 0.000 1.050 93 K CA 1.407 57.613 56.287 -0.136 0.000 0.935 93 K CB -0.504 31.880 32.500 -0.193 0.000 0.715 93 K HN 0.095 nan 8.250 nan 0.000 0.439 94 L N 0.050 121.262 121.223 -0.018 0.000 2.042 94 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 94 L C 2.069 178.984 176.870 0.074 0.000 1.076 94 L CA 1.711 56.563 54.840 0.020 0.000 0.749 94 L CB -0.652 41.380 42.059 -0.045 0.000 0.893 94 L HN 0.347 nan 8.230 nan 0.000 0.432 95 Y N -1.146 119.167 120.300 0.022 0.000 2.145 95 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 95 Y C 2.387 178.326 175.900 0.065 0.000 1.145 95 Y CA 2.151 60.268 58.100 0.028 0.000 1.148 95 Y CB -0.215 38.303 38.460 0.098 0.000 0.981 95 Y HN -0.009 nan 8.280 nan 0.000 0.507 96 V N 0.345 120.436 119.914 0.296 0.000 2.407 96 V HA -0.348 3.772 4.120 -0.001 0.000 0.248 96 V C 1.915 178.067 176.094 0.098 0.000 1.055 96 V CA 2.248 64.675 62.300 0.212 0.000 1.049 96 V CB -0.650 31.259 31.823 0.143 0.000 0.662 96 V HN 0.474 nan 8.190 nan 0.000 0.455 97 Q N -0.602 119.234 119.800 0.059 0.000 2.488 97 Q HA -0.007 4.333 4.340 -0.001 0.000 0.211 97 Q C 2.068 178.095 176.000 0.045 0.000 0.967 97 Q CA 0.610 56.438 55.803 0.042 0.000 0.926 97 Q CB -0.187 28.579 28.738 0.046 0.000 0.992 97 Q HN 0.592 nan 8.270 nan 0.000 0.506 98 L N 0.448 121.684 121.223 0.021 0.000 2.261 98 L HA -0.192 4.148 4.340 -0.001 0.000 0.216 98 L C 2.368 179.247 176.870 0.014 0.000 1.114 98 L CA 1.156 56.005 54.840 0.015 0.000 0.777 98 L CB -0.570 41.440 42.059 -0.082 0.000 0.910 98 L HN 0.295 nan 8.230 nan 0.000 0.440 99 S N -2.451 113.259 115.700 0.016 0.000 2.507 99 S HA -0.077 4.392 4.470 -0.001 0.000 0.235 99 S C 1.614 176.213 174.600 -0.002 0.000 0.988 99 S CA 0.963 59.172 58.200 0.015 0.000 0.944 99 S CB -0.067 63.155 63.200 0.036 0.000 0.762 99 S HN 0.294 nan 8.310 nan 0.000 0.526 100 S N 1.102 116.793 115.700 -0.016 0.000 2.568 100 S HA 0.619 5.089 4.470 -0.001 0.000 0.232 100 S C 0.663 175.181 174.600 -0.138 0.000 0.975 100 S CA -0.093 58.076 58.200 -0.052 0.000 0.949 100 S CB 0.222 63.401 63.200 -0.035 0.000 0.829 100 S HN 0.766 nan 8.310 nan 0.000 0.479 101 A N 3.013 125.761 122.820 -0.121 0.000 2.483 101 A HA 0.431 4.751 4.320 -0.001 0.000 0.238 101 A C -2.365 175.041 177.584 -0.296 0.000 1.070 101 A CA -0.887 51.015 52.037 -0.225 0.000 0.770 101 A CB -0.480 18.534 19.000 0.024 0.000 1.008 101 A HN 0.142 nan 8.150 nan 0.000 0.497 102 P HA 0.020 nan 4.420 nan 0.000 0.264 102 P C 0.719 177.918 177.300 -0.168 0.000 1.183 102 P CA 0.108 62.983 63.100 -0.376 0.000 0.763 102 P CB 0.511 31.915 31.700 -0.492 0.000 0.807 103 E N 3.024 123.160 120.200 -0.107 0.000 2.130 103 E HA -0.269 4.081 4.350 -0.001 0.000 0.196 103 E C 1.694 178.273 176.600 -0.035 0.000 0.998 103 E CA 1.374 57.740 56.400 -0.057 0.000 0.806 103 E CB -0.220 29.456 29.700 -0.040 0.000 0.738 103 E HN 0.535 nan 8.360 nan 0.000 0.459 104 A N 0.494 123.295 122.820 -0.033 0.000 2.070 104 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 104 A C 1.903 179.487 177.584 -0.000 0.000 1.159 104 A CA 0.825 52.855 52.037 -0.012 0.000 0.656 104 A CB -0.285 18.713 19.000 -0.004 0.000 0.800 104 A HN 0.283 nan 8.150 nan 0.000 0.453 105 L N -0.316 120.905 121.223 -0.003 0.000 2.607 105 L HA 0.030 4.370 4.340 -0.001 0.000 0.228 105 L C 2.094 178.982 176.870 0.029 0.000 1.123 105 L CA -0.029 54.826 54.840 0.026 0.000 0.890 105 L CB -0.475 41.615 42.059 0.051 0.000 1.103 105 L HN 0.473 nan 8.230 nan 0.000 0.468 106 N N 1.067 119.773 118.700 0.010 0.000 2.043 106 N HA -0.223 4.516 4.740 -0.001 0.000 0.193 106 N C 1.991 177.510 175.510 0.015 0.000 1.037 106 N CA 2.166 55.221 53.050 0.009 0.000 0.851 106 N CB 0.165 38.649 38.487 -0.005 0.000 1.027 106 N HN 0.403 nan 8.380 nan 0.000 0.422 107 S N 0.636 116.347 115.700 0.018 0.000 2.383 107 S HA -0.180 4.290 4.470 -0.001 0.000 0.227 107 S C 1.806 176.448 174.600 0.069 0.000 1.026 107 S CA 1.453 59.671 58.200 0.031 0.000 0.981 107 S CB -0.461 62.764 63.200 0.041 0.000 0.818 107 S HN 0.599 nan 8.310 nan 0.000 0.472 108 E N 1.837 122.069 120.200 0.053 0.000 2.107 108 E HA 0.001 4.351 4.350 -0.001 0.000 0.191 108 E C 1.895 178.518 176.600 0.038 0.000 0.982 108 E CA 1.103 57.518 56.400 0.024 0.000 0.809 108 E CB -0.804 28.905 29.700 0.015 0.000 0.756 108 E HN 0.612 nan 8.360 nan 0.000 0.459 109 I N 0.887 121.508 120.570 0.084 0.000 2.252 109 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 109 I C 2.702 178.835 176.117 0.028 0.000 1.102 109 I CA 1.376 62.739 61.300 0.105 0.000 1.385 109 I CB -0.311 37.768 38.000 0.131 0.000 1.064 109 I HN 0.140 nan 8.210 nan 0.000 0.414 110 K N 0.240 120.644 120.400 0.007 0.000 2.063 110 K HA -0.254 4.066 4.320 -0.001 0.000 0.208 110 K C 2.323 178.874 176.600 -0.080 0.000 1.048 110 K CA 1.512 57.776 56.287 -0.039 0.000 0.928 110 K CB -0.156 32.300 32.500 -0.074 0.000 0.713 110 K HN 0.368 nan 8.250 nan 0.000 0.442 111 H N -0.236 118.755 119.070 -0.133 0.000 2.321 111 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 111 H C 2.222 177.403 175.328 -0.245 0.000 1.087 111 H CA 1.600 57.535 56.048 -0.190 0.000 1.319 111 H CB -0.098 29.510 29.762 -0.257 0.000 1.379 111 H HN 0.377 nan 8.280 nan 0.000 0.501 112 H N 0.378 119.312 119.070 -0.226 0.000 2.353 112 H HA -0.079 4.476 4.556 -0.001 0.000 0.300 112 H C 2.686 177.771 175.328 -0.405 0.000 1.090 112 H CA 0.856 56.538 56.048 -0.610 0.000 1.327 112 H CB -0.157 28.589 29.762 -1.693 0.000 1.383 112 H HN 0.270 nan 8.280 nan 0.000 0.508 113 L N 0.480 121.665 121.223 -0.063 0.000 2.046 113 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 113 L C 2.690 179.628 176.870 0.114 0.000 1.077 113 L CA 1.178 56.114 54.840 0.160 0.000 0.747 113 L CB -0.376 41.762 42.059 0.131 0.000 0.896 113 L HN 0.232 nan 8.230 nan 0.000 0.432 114 Q N -0.454 119.364 119.800 0.029 0.000 2.084 114 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 114 Q C 2.184 178.213 176.000 0.049 0.000 0.978 114 Q CA 1.245 57.056 55.803 0.013 0.000 0.844 114 Q CB -0.012 28.693 28.738 -0.054 0.000 0.898 114 Q HN 0.454 nan 8.270 nan 0.000 0.426 115 E N 0.645 120.882 120.200 0.061 0.000 2.051 115 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 115 E C 2.072 178.761 176.600 0.148 0.000 0.991 115 E CA 0.772 57.227 56.400 0.091 0.000 0.799 115 E CB -0.207 29.544 29.700 0.085 0.000 0.748 115 E HN 0.325 nan 8.360 nan 0.000 0.449 116 I N 2.322 123.019 120.570 0.213 0.000 2.163 116 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 116 I C 1.849 178.084 176.117 0.198 0.000 1.085 116 I CA 1.194 62.662 61.300 0.280 0.000 1.347 116 I CB -1.112 37.150 38.000 0.438 0.000 1.044 116 I HN 0.087 nan 8.210 nan 0.000 0.408 117 N N 0.435 119.230 118.700 0.158 0.000 2.104 117 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 117 N C 1.814 177.390 175.510 0.111 0.000 1.024 117 N CA 1.762 54.878 53.050 0.109 0.000 0.853 117 N CB -0.642 37.886 38.487 0.069 0.000 1.008 117 N HN 0.345 nan 8.380 nan 0.000 0.424 118 T N 0.374 114.984 114.554 0.093 0.000 2.777 118 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 118 T C 1.918 176.699 174.700 0.136 0.000 1.040 118 T CA 1.498 63.650 62.100 0.086 0.000 1.141 118 T CB -0.485 68.414 68.868 0.051 0.000 0.868 118 T HN 0.291 nan 8.240 nan 0.000 0.444 119 T N 2.509 117.149 114.554 0.143 0.000 2.684 119 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 119 T C 1.888 176.691 174.700 0.171 0.000 1.036 119 T CA 0.977 63.170 62.100 0.156 0.000 1.148 119 T CB -0.496 68.481 68.868 0.181 0.000 0.863 119 T HN 0.108 nan 8.240 nan 0.000 0.436 120 L N 0.799 122.131 121.223 0.182 0.000 2.046 120 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 120 L C 2.338 179.280 176.870 0.121 0.000 1.077 120 L CA 1.876 56.820 54.840 0.172 0.000 0.747 120 L CB -0.862 41.285 42.059 0.148 0.000 0.896 120 L HN 0.388 nan 8.230 nan 0.000 0.432 121 H N -0.450 118.642 119.070 0.037 0.000 2.319 121 H HA -0.176 4.379 4.556 -0.000 0.000 0.299 121 H C 1.668 177.008 175.328 0.020 0.000 1.092 121 H CA 2.128 58.182 56.048 0.011 0.000 1.302 121 H CB 0.068 29.830 29.762 0.000 0.000 1.373 121 H HN 0.394 nan 8.280 nan 0.000 0.497 122 D N 0.481 120.967 120.400 0.144 0.000 2.123 122 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 122 D C 2.247 178.534 176.300 -0.021 0.000 0.992 122 D CA 0.797 54.835 54.000 0.063 0.000 0.833 122 D CB -0.144 40.703 40.800 0.078 0.000 0.954 122 D HN 0.448 nan 8.370 nan 0.000 0.455 123 E N 0.350 120.564 120.200 0.023 0.000 2.077 123 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 123 E C 2.501 179.125 176.600 0.040 0.000 0.989 123 E CA 0.282 56.696 56.400 0.024 0.000 0.800 123 E CB -0.313 29.461 29.700 0.123 0.000 0.746 123 E HN 0.368 nan 8.360 nan 0.000 0.452 124 L N 0.437 121.675 121.223 0.026 0.000 2.141 124 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 124 L C 2.516 179.492 176.870 0.177 0.000 1.094 124 L CA 0.620 55.532 54.840 0.120 0.000 0.763 124 L CB -0.344 41.659 42.059 -0.092 0.000 0.908 124 L HN 0.083 nan 8.230 nan 0.000 0.437 125 I N -0.030 120.522 120.570 -0.031 0.000 2.335 125 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 125 I C 2.371 178.476 176.117 -0.020 0.000 1.129 125 I CA 1.399 62.692 61.300 -0.012 0.000 1.402 125 I CB -0.184 37.767 38.000 -0.082 0.000 1.069 125 I HN 0.244 nan 8.210 nan 0.000 0.424 126 K N -0.285 120.005 120.400 -0.183 0.000 2.217 126 K HA -0.138 4.181 4.320 -0.001 0.000 0.202 126 K C 1.780 178.194 176.600 -0.310 0.000 1.051 126 K CA 1.256 57.265 56.287 -0.463 0.000 0.952 126 K CB -0.092 31.702 32.500 -1.177 0.000 0.736 126 K HN 0.268 nan 8.250 nan 0.000 0.453 127 Y N -0.809 119.500 120.300 0.015 0.000 2.519 127 Y HA -0.041 4.508 4.550 -0.001 0.000 0.287 127 Y C 0.600 176.448 175.900 -0.086 0.000 1.128 127 Y CA -0.190 57.957 58.100 0.078 0.000 1.282 127 Y CB -0.129 38.442 38.460 0.184 0.000 1.027 127 Y HN -0.006 nan 8.280 nan 0.000 0.551 128 Y N 2.406 122.676 120.300 -0.050 0.000 2.496 128 Y HA 0.228 4.778 4.550 -0.000 0.000 0.334 128 Y C -0.497 175.282 175.900 -0.201 0.000 1.080 128 Y CA -0.677 57.227 58.100 -0.328 0.000 1.355 128 Y CB 0.124 38.488 38.460 -0.160 0.000 1.193 128 Y HN 0.012 nan 8.280 nan 0.000 0.523 129 D N 9.067 128.873 120.400 -0.990 0.000 2.479 129 D HA 0.249 4.889 4.640 -0.001 0.000 0.246 129 D C -2.379 173.495 176.300 -0.710 0.000 1.336 129 D CA -2.199 51.432 54.000 -0.615 0.000 0.967 129 D CB 2.045 42.714 40.800 -0.219 0.000 1.275 129 D HN 0.292 nan 8.370 nan 0.000 0.577 130 P HA -0.085 nan 4.420 nan 0.000 0.226 130 P C 1.156 178.327 177.300 -0.216 0.000 1.153 130 P CA 0.862 63.725 63.100 -0.395 0.000 0.777 130 P CB -0.049 31.538 31.700 -0.187 0.000 0.794 131 T N -5.068 109.358 114.554 -0.214 0.000 3.035 131 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 131 T C 1.435 175.911 174.700 -0.373 0.000 1.109 131 T CA 0.985 62.936 62.100 -0.247 0.000 1.119 131 T CB -0.869 67.845 68.868 -0.257 0.000 0.900 131 T HN 0.240 nan 8.240 nan 0.000 0.503 132 H N -0.410 118.581 119.070 -0.133 0.000 3.058 132 H HA 0.481 5.037 4.556 -0.001 0.000 0.266 132 H C -0.081 175.205 175.328 -0.071 0.000 1.135 132 H CA -0.258 55.740 56.048 -0.083 0.000 1.174 132 H CB 1.003 30.720 29.762 -0.075 0.000 1.581 132 H HN 0.391 nan 8.280 nan 0.000 0.553 133 I N 0.839 121.390 120.570 -0.031 0.000 2.478 133 I HA 0.286 4.456 4.170 -0.001 0.000 0.287 133 I C 0.286 176.450 176.117 0.079 0.000 1.042 133 I CA -0.732 60.574 61.300 0.011 0.000 1.067 133 I CB 2.212 40.113 38.000 -0.167 0.000 1.233 133 I HN -0.066 nan 8.210 nan 0.000 0.431 134 A N 7.882 130.813 122.820 0.186 0.000 2.648 134 A HA 0.575 4.894 4.320 -0.001 0.000 0.269 134 A C -0.009 177.724 177.584 0.250 0.000 1.392 134 A CA 0.217 52.381 52.037 0.211 0.000 1.019 134 A CB -0.444 18.701 19.000 0.242 0.000 1.009 134 A HN 0.611 nan 8.150 nan 0.000 0.565 135 L N -0.152 121.197 121.223 0.211 0.000 2.371 135 L HA 0.392 4.732 4.340 -0.001 0.000 0.262 135 L C -0.483 176.501 176.870 0.190 0.000 1.006 135 L CA -1.263 53.659 54.840 0.137 0.000 0.818 135 L CB 2.010 44.108 42.059 0.065 0.000 1.354 135 L HN 0.428 nan 8.230 nan 0.000 0.415 136 D N 0.439 120.889 120.400 0.083 0.000 2.398 136 D HA 0.038 4.677 4.640 -0.001 0.000 0.247 136 D C 0.718 176.880 176.300 -0.231 0.000 1.227 136 D CA -0.407 53.618 54.000 0.042 0.000 0.980 136 D CB 0.913 41.715 40.800 0.003 0.000 1.106 136 D HN 0.484 nan 8.370 nan 0.000 0.493 137 K N -0.475 119.606 120.400 -0.532 0.000 2.009 137 K HA -0.209 4.111 4.320 -0.001 0.000 0.210 137 K C 1.638 177.972 176.600 -0.442 0.000 1.049 137 K CA 1.322 56.999 56.287 -1.017 0.000 0.929 137 K CB 0.027 32.151 32.500 -0.626 0.000 0.714 137 K HN 0.362 nan 8.250 nan 0.000 0.440 138 E N 1.007 121.067 120.200 -0.235 0.000 2.077 138 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 138 E C 1.824 178.335 176.600 -0.148 0.000 0.989 138 E CA 1.116 57.429 56.400 -0.143 0.000 0.800 138 E CB -0.268 29.381 29.700 -0.085 0.000 0.746 138 E HN 0.406 nan 8.360 nan 0.000 0.452 139 D N 0.072 120.390 120.400 -0.137 0.000 2.144 139 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 139 D C 1.768 177.968 176.300 -0.168 0.000 0.978 139 D CA 0.493 54.405 54.000 -0.146 0.000 0.833 139 D CB -0.378 40.346 40.800 -0.126 0.000 0.961 139 D HN 0.135 nan 8.370 nan 0.000 0.470 140 F N 1.569 121.362 119.950 -0.261 0.000 2.075 140 F HA -0.120 4.406 4.527 -0.001 0.000 0.297 140 F C 2.152 177.819 175.800 -0.221 0.000 1.113 140 F CA 1.131 59.004 58.000 -0.213 0.000 1.218 140 F CB -0.446 38.494 39.000 -0.099 0.000 0.984 140 F HN -0.156 nan 8.300 nan 0.000 0.472 141 I N 0.344 120.666 120.570 -0.413 0.000 2.163 141 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 141 I C 1.084 176.956 176.117 -0.410 0.000 1.085 141 I CA 0.698 61.709 61.300 -0.482 0.000 1.347 141 I CB -0.795 37.040 38.000 -0.276 0.000 1.044 141 I HN 0.150 nan 8.210 nan 0.000 0.408 148 L N 0.703 122.154 121.223 0.380 0.000 2.046 148 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 148 L C 1.965 178.982 176.870 0.244 0.000 1.077 148 L CA 1.942 56.898 54.840 0.193 0.000 0.747 148 L CB -0.501 41.396 42.059 -0.271 0.000 0.896 148 L HN 0.214 nan 8.230 nan 0.000 0.432 149 E N -0.587 119.669 120.200 0.094 0.000 2.150 149 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 149 E C 2.118 178.851 176.600 0.222 0.000 0.985 149 E CA 1.515 57.958 56.400 0.072 0.000 0.814 149 E CB -0.048 29.657 29.700 0.008 0.000 0.752 149 E HN 0.415 nan 8.360 nan 0.000 0.466 150 T N 0.599 115.321 114.554 0.280 0.000 2.746 150 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 150 T C 1.222 176.056 174.700 0.224 0.000 1.039 150 T CA 0.881 63.160 62.100 0.299 0.000 1.142 150 T CB -0.291 68.837 68.868 0.433 0.000 0.866 150 T HN 0.436 nan 8.240 nan 0.000 0.444 151 W N 0.577 121.853 121.300 -0.040 0.000 2.388 151 W HA -0.182 4.478 4.660 -0.000 0.000 0.294 151 W C 1.719 178.253 176.519 0.025 0.000 1.212 151 W CA 0.692 57.821 57.345 -0.359 0.000 1.271 151 W CB -0.307 28.913 29.460 -0.399 0.000 1.126 151 W HN 0.273 nan 8.180 nan 0.000 0.535 152 Y N -0.063 120.165 120.300 -0.121 0.000 2.165 152 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 152 Y C 2.401 178.191 175.900 -0.182 0.000 1.155 152 Y CA 1.958 59.943 58.100 -0.191 0.000 1.164 152 Y CB -1.644 36.818 38.460 0.003 0.000 0.978 152 Y HN -0.033 nan 8.280 nan 0.000 0.513 153 F N 0.700 120.647 119.950 -0.006 0.000 2.075 153 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 153 F C 2.359 178.149 175.800 -0.017 0.000 1.113 153 F CA 1.688 59.709 58.000 0.036 0.000 1.218 153 F CB -0.349 38.696 39.000 0.074 0.000 0.984 153 F HN -0.169 nan 8.300 nan 0.000 0.472 154 R N 0.157 120.554 120.500 -0.172 0.000 2.081 154 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 154 R C 2.420 178.348 176.300 -0.621 0.000 1.131 154 R CA 1.197 57.095 56.100 -0.337 0.000 0.960 154 R CB -0.925 29.236 30.300 -0.232 0.000 0.856 154 R HN 0.403 nan 8.270 nan 0.000 0.436 155 A N 1.176 123.272 122.820 -1.206 0.000 1.972 155 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 155 A C 2.192 179.419 177.584 -0.594 0.000 1.169 155 A CA 1.771 53.132 52.037 -1.127 0.000 0.635 155 A CB -0.488 17.597 19.000 -1.525 0.000 0.810 155 A HN 0.441 nan 8.150 nan 0.000 0.446 156 S N -1.491 113.905 115.700 -0.507 0.000 2.447 156 S HA -0.057 4.413 4.470 -0.001 0.000 0.233 156 S C 1.483 175.738 174.600 -0.576 0.000 1.006 156 S CA 1.295 59.214 58.200 -0.469 0.000 0.957 156 S CB -0.581 62.372 63.200 -0.412 0.000 0.773 156 S HN 0.410 nan 8.310 nan 0.000 0.507 157 F N 1.049 120.789 119.950 -0.350 0.000 2.505 157 F HA 0.319 4.845 4.527 -0.001 0.000 0.289 157 F C 2.879 178.614 175.800 -0.109 0.000 1.101 157 F CA 0.401 58.303 58.000 -0.163 0.000 1.446 157 F CB -0.728 38.176 39.000 -0.161 0.000 1.123 157 F HN 0.251 nan 8.300 nan 0.000 0.564 158 S N 0.558 116.240 115.700 -0.029 0.000 2.369 158 S HA -0.279 4.191 4.470 -0.001 0.000 0.225 158 S C 2.370 176.949 174.600 -0.036 0.000 1.043 158 S CA 2.216 60.402 58.200 -0.022 0.000 1.074 158 S CB -0.400 62.748 63.200 -0.086 0.000 0.962 158 S HN 0.496 nan 8.310 nan 0.000 0.433 159 Q N 0.861 120.590 119.800 -0.119 0.000 2.083 159 Q HA -0.038 4.302 4.340 -0.001 0.000 0.198 159 Q C 2.018 177.908 176.000 -0.184 0.000 0.969 159 Q CA 1.699 57.427 55.803 -0.125 0.000 0.838 159 Q CB -0.883 27.767 28.738 -0.148 0.000 0.900 159 Q HN 0.467 nan 8.270 nan 0.000 0.436 160 K N 0.605 120.815 120.400 -0.317 0.000 2.063 160 K HA -0.057 4.263 4.320 -0.001 0.000 0.208 160 K C 1.372 177.590 176.600 -0.637 0.000 1.048 160 K CA 1.583 57.521 56.287 -0.583 0.000 0.928 160 K CB -0.312 31.624 32.500 -0.939 0.000 0.713 160 K HN 0.335 nan 8.250 nan 0.000 0.442 161 F N -1.870 118.067 119.950 -0.022 0.000 2.727 161 F HA 0.295 4.821 4.527 -0.000 0.000 0.302 161 F C 1.241 177.046 175.800 0.007 0.000 1.107 161 F CA -0.014 57.990 58.000 0.006 0.000 1.277 161 F CB 0.670 39.697 39.000 0.046 0.000 1.079 161 F HN 0.147 nan 8.300 nan 0.000 0.594 162 G N 2.322 111.201 108.800 0.133 0.000 2.283 162 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.280 162 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.280 162 G C 0.122 175.085 174.900 0.105 0.000 1.029 162 G CA -0.080 45.075 45.100 0.092 0.000 0.840 162 G HN 0.347 nan 8.290 nan 0.000 0.505 163 I N -0.091 120.558 120.570 0.131 0.000 2.533 163 I HA 0.125 4.295 4.170 -0.001 0.000 0.284 163 I C 1.940 178.110 176.117 0.088 0.000 1.109 163 I CA -0.615 60.743 61.300 0.096 0.000 1.412 163 I CB 0.827 38.876 38.000 0.082 0.000 1.396 163 I HN 0.145 nan 8.210 nan 0.000 0.543 164 I N 5.131 125.746 120.570 0.075 0.000 2.335 164 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 164 I C 1.970 178.144 176.117 0.094 0.000 1.129 164 I CA 1.798 63.146 61.300 0.079 0.000 1.402 164 I CB -0.137 37.901 38.000 0.063 0.000 1.069 164 I HN 0.593 nan 8.210 nan 0.000 0.424 165 E N 0.381 120.633 120.200 0.087 0.000 2.338 165 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 165 E C 1.209 177.896 176.600 0.145 0.000 1.007 165 E CA 0.947 57.410 56.400 0.104 0.000 0.849 165 E CB -0.238 29.510 29.700 0.080 0.000 0.774 165 E HN 0.506 nan 8.360 nan 0.000 0.506 166 D N -0.247 120.235 120.400 0.136 0.000 2.340 166 D HA 0.028 4.667 4.640 -0.001 0.000 0.217 166 D C 0.026 176.472 176.300 0.242 0.000 1.081 166 D CA 0.137 54.231 54.000 0.157 0.000 0.842 166 D CB 0.110 40.958 40.800 0.078 0.000 0.934 166 D HN 0.087 nan 8.370 nan 0.000 0.511 167 S N -0.293 115.540 115.700 0.222 0.000 2.603 167 S HA 0.186 4.656 4.470 -0.001 0.000 0.268 167 S C 1.301 176.028 174.600 0.212 0.000 1.317 167 S CA -0.509 57.820 58.200 0.215 0.000 1.012 167 S CB 2.219 65.499 63.200 0.134 0.000 0.926 167 S HN -0.115 nan 8.310 nan 0.000 0.539 168 K N 1.129 121.571 120.400 0.069 0.000 2.026 168 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 168 K C 1.925 178.387 176.600 -0.231 0.000 1.048 168 K CA 1.735 57.785 56.287 -0.395 0.000 0.929 168 K CB -0.379 31.772 32.500 -0.583 0.000 0.713 168 K HN 0.645 nan 8.250 nan 0.000 0.439 169 N N 0.495 119.225 118.700 0.050 0.000 2.331 169 N HA -0.068 4.672 4.740 -0.001 0.000 0.180 169 N C 1.545 177.074 175.510 0.032 0.000 1.019 169 N CA 0.769 53.888 53.050 0.114 0.000 0.881 169 N CB 0.239 38.814 38.487 0.147 0.000 0.972 169 N HN 0.048 nan 8.380 nan 0.000 0.435 170 R N -0.434 120.103 120.500 0.063 0.000 2.075 170 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 170 R C 1.850 178.189 176.300 0.065 0.000 1.126 170 R CA 0.717 56.859 56.100 0.069 0.000 0.963 170 R CB -1.046 29.322 30.300 0.113 0.000 0.858 170 R HN 0.334 nan 8.270 nan 0.000 0.435 171 F N 2.449 122.364 119.950 -0.058 0.000 2.102 171 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 171 F C 2.457 178.136 175.800 -0.201 0.000 1.105 171 F CA 1.585 59.534 58.000 -0.085 0.000 1.239 171 F CB -0.216 38.736 39.000 -0.081 0.000 0.991 171 F HN -0.127 nan 8.300 nan 0.000 0.474 172 K N 0.078 120.268 120.400 -0.350 0.000 2.063 172 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 172 K C 1.664 177.947 176.600 -0.527 0.000 1.048 172 K CA 2.108 58.084 56.287 -0.520 0.000 0.928 172 K CB -0.412 31.893 32.500 -0.326 0.000 0.713 172 K HN 0.252 nan 8.250 nan 0.000 0.442 173 D N 0.523 120.748 120.400 -0.290 0.000 2.183 173 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 173 D C 2.017 178.251 176.300 -0.110 0.000 0.969 173 D CA 0.943 54.848 54.000 -0.159 0.000 0.842 173 D CB -0.000 40.764 40.800 -0.060 0.000 0.957 173 D HN 0.366 nan 8.370 nan 0.000 0.484 174 Q N 0.058 119.756 119.800 -0.170 0.000 2.079 174 Q HA -0.065 4.275 4.340 -0.001 0.000 0.200 174 Q C 2.301 178.151 176.000 -0.251 0.000 0.974 174 Q CA 0.759 56.474 55.803 -0.146 0.000 0.840 174 Q CB 0.132 28.802 28.738 -0.114 0.000 0.898 174 Q HN 0.146 nan 8.270 nan 0.000 0.430 175 V N -0.044 119.558 119.914 -0.521 0.000 2.307 175 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 175 V C 1.852 177.856 176.094 -0.150 0.000 1.045 175 V CA 1.571 63.444 62.300 -0.711 0.000 1.024 175 V CB -0.596 30.586 31.823 -1.068 0.000 0.651 175 V HN 0.335 nan 8.190 nan 0.000 0.449 176 Y N 0.250 120.449 120.300 -0.168 0.000 2.224 176 Y HA -0.171 4.378 4.550 -0.001 0.000 0.289 176 Y C 2.939 178.892 175.900 0.088 0.000 1.146 176 Y CA 1.163 59.310 58.100 0.078 0.000 1.182 176 Y CB -1.099 37.454 38.460 0.155 0.000 0.983 176 Y HN 0.253 nan 8.280 nan 0.000 0.524 177 S N -0.269 115.537 115.700 0.177 0.000 2.368 177 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 177 S C 2.126 176.797 174.600 0.117 0.000 1.030 177 S CA 1.150 59.422 58.200 0.120 0.000 0.999 177 S CB -0.431 62.812 63.200 0.071 0.000 0.844 177 S HN 0.417 nan 8.310 nan 0.000 0.459 178 L N 0.864 122.167 121.223 0.133 0.000 2.056 178 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 178 L C 2.383 179.447 176.870 0.324 0.000 1.078 178 L CA 0.975 55.964 54.840 0.249 0.000 0.749 178 L CB -0.430 41.852 42.059 0.372 0.000 0.901 178 L HN 0.330 nan 8.230 nan 0.000 0.433 179 L N -0.249 121.134 121.223 0.267 0.000 2.131 179 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 179 L C 2.268 179.280 176.870 0.237 0.000 1.092 179 L CA 1.235 56.219 54.840 0.240 0.000 0.759 179 L CB -0.643 41.379 42.059 -0.061 0.000 0.903 179 L HN 0.392 nan 8.230 nan 0.000 0.435 180 N N -0.005 118.822 118.700 0.212 0.000 2.166 180 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 180 N C 1.661 177.204 175.510 0.055 0.000 1.019 180 N CA 1.121 54.264 53.050 0.155 0.000 0.856 180 N CB -0.008 38.544 38.487 0.108 0.000 0.993 180 N HN 0.029 nan 8.380 nan 0.000 0.426 181 V N -0.479 119.413 119.914 -0.037 0.000 2.358 181 V HA -0.126 3.993 4.120 -0.001 0.000 0.246 181 V C 1.381 177.274 176.094 -0.334 0.000 1.047 181 V CA 1.550 63.693 62.300 -0.263 0.000 1.035 181 V CB -0.606 30.909 31.823 -0.513 0.000 0.658 181 V HN 0.288 nan 8.190 nan 0.000 0.452 182 F N -1.387 118.634 119.950 0.119 0.000 2.746 182 F HA 0.312 4.839 4.527 -0.000 0.000 0.297 182 F C 0.400 176.267 175.800 0.112 0.000 1.113 182 F CA -0.081 57.990 58.000 0.118 0.000 1.367 182 F CB 0.383 39.472 39.000 0.149 0.000 1.111 182 F HN 0.062 nan 8.300 nan 0.000 0.590 183 L N 1.892 123.265 121.223 0.251 0.000 2.313 183 L HA 0.346 4.685 4.340 -0.001 0.000 0.283 183 L C 0.033 177.004 176.870 0.168 0.000 1.013 183 L CA -0.892 54.071 54.840 0.205 0.000 0.816 183 L CB 1.234 43.422 42.059 0.214 0.000 1.236 183 L HN -0.014 nan 8.230 nan 0.000 0.419 184 K N 0.000 120.494 120.400 0.156 0.000 2.780 184 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 184 K CA 0.000 56.368 56.287 0.134 0.000 0.838 184 K CB 0.000 32.543 32.500 0.072 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543