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 1azi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.852 174.900 -0.081 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 L N 1.558 122.691 121.223 -0.151 0.000 2.286 2 L HA 0.784 5.126 4.340 0.004 0.000 0.265 2 L C 0.616 177.377 176.870 -0.182 0.000 1.012 2 L CA -0.816 53.797 54.840 -0.378 0.000 0.818 2 L CB 1.860 43.296 42.059 -1.039 0.000 1.337 2 L HN 0.581 nan 8.230 nan 0.000 0.438 3 S N -2.210 113.384 115.700 -0.176 0.000 2.690 3 S HA 0.359 4.832 4.470 0.004 0.000 0.291 3 S C 0.444 175.110 174.600 0.109 0.000 1.138 3 S CA -0.737 57.475 58.200 0.020 0.000 1.013 3 S CB 1.328 64.532 63.200 0.006 0.000 1.053 3 S HN 0.594 nan 8.310 nan 0.000 0.539 4 D N 1.727 122.261 120.400 0.223 0.000 2.133 4 D HA -0.148 4.495 4.640 0.004 0.000 0.192 4 D C 2.069 178.477 176.300 0.180 0.000 1.001 4 D CA 2.005 56.160 54.000 0.258 0.000 0.844 4 D CB -0.827 40.069 40.800 0.161 0.000 0.944 4 D HN 0.813 nan 8.370 nan 0.000 0.447 5 G N 0.858 109.711 108.800 0.089 0.000 2.476 5 G HA2 -0.302 3.661 3.960 0.004 0.000 0.218 5 G HA3 -0.302 3.661 3.960 0.004 0.000 0.218 5 G C 1.531 176.451 174.900 0.033 0.000 1.164 5 G CA 0.953 46.084 45.100 0.050 0.000 0.768 5 G HN 0.343 nan 8.290 nan 0.000 0.560 6 E N -0.771 119.409 120.200 -0.034 0.000 2.208 6 E HA -0.055 4.297 4.350 0.004 0.000 0.193 6 E C 2.108 178.656 176.600 -0.086 0.000 0.988 6 E CA 0.358 56.681 56.400 -0.128 0.000 0.828 6 E CB -0.157 29.373 29.700 -0.283 0.000 0.763 6 E HN 0.749 nan 8.360 nan 0.000 0.478 7 W N 1.326 122.639 121.300 0.021 0.000 2.467 7 W HA -0.081 4.584 4.660 0.009 0.000 0.275 7 W C 2.381 178.914 176.519 0.023 0.000 1.239 7 W CA 0.171 57.527 57.345 0.020 0.000 1.266 7 W CB 0.223 29.696 29.460 0.022 0.000 1.112 7 W HN 0.107 nan 8.180 nan 0.000 0.576 8 Q N 0.263 120.212 119.800 0.249 0.000 1.967 8 Q HA -0.301 4.041 4.340 0.004 0.000 0.202 8 Q C 2.125 178.203 176.000 0.129 0.000 0.985 8 Q CA 1.763 57.658 55.803 0.154 0.000 0.839 8 Q CB -0.546 28.255 28.738 0.106 0.000 0.906 8 Q HN 0.196 nan 8.270 nan 0.000 0.423 9 Q N 0.050 119.909 119.800 0.099 0.000 2.197 9 Q HA -0.153 4.190 4.340 0.004 0.000 0.207 9 Q C 1.874 177.944 176.000 0.116 0.000 0.984 9 Q CA 1.433 57.286 55.803 0.083 0.000 0.869 9 Q CB 0.011 28.773 28.738 0.041 0.000 0.906 9 Q HN 0.202 nan 8.270 nan 0.000 0.426 10 V N -0.257 119.741 119.914 0.141 0.000 2.283 10 V HA -0.220 3.903 4.120 0.004 0.000 0.243 10 V C 2.081 178.302 176.094 0.211 0.000 1.039 10 V CA 1.676 64.082 62.300 0.176 0.000 1.016 10 V CB -0.477 31.478 31.823 0.220 0.000 0.650 10 V HN 0.355 nan 8.190 nan 0.000 0.449 11 L N 0.332 121.680 121.223 0.209 0.000 2.240 11 L HA -0.052 4.291 4.340 0.004 0.000 0.211 11 L C 2.430 179.404 176.870 0.174 0.000 1.106 11 L CA 0.891 55.853 54.840 0.203 0.000 0.793 11 L CB -0.618 41.530 42.059 0.147 0.000 0.927 11 L HN 0.383 nan 8.230 nan 0.000 0.446 12 N N 0.734 119.512 118.700 0.129 0.000 2.028 12 N HA -0.163 4.580 4.740 0.004 0.000 0.194 12 N C 1.783 177.327 175.510 0.056 0.000 1.050 12 N CA 1.863 54.960 53.050 0.079 0.000 0.848 12 N CB -0.349 38.178 38.487 0.066 0.000 1.038 12 N HN 0.033 nan 8.380 nan 0.000 0.423 13 V N 0.365 120.320 119.914 0.067 0.000 2.546 13 V HA -0.211 3.911 4.120 0.004 0.000 0.254 13 V C 2.077 178.161 176.094 -0.016 0.000 1.076 13 V CA 1.314 63.607 62.300 -0.011 0.000 1.087 13 V CB -0.788 31.056 31.823 0.035 0.000 0.674 13 V HN 0.484 nan 8.190 nan 0.000 0.470 14 W N 1.100 122.338 121.300 -0.104 0.000 2.611 14 W HA -0.045 4.617 4.660 0.003 0.000 0.251 14 W C 1.984 178.416 176.519 -0.145 0.000 1.265 14 W CA 0.695 57.962 57.345 -0.129 0.000 1.295 14 W CB -0.093 29.323 29.460 -0.074 0.000 1.129 14 W HN 0.402 nan 8.180 nan 0.000 0.630 15 G N 1.314 110.031 108.800 -0.138 0.000 2.459 15 G HA2 -0.324 3.639 3.960 0.004 0.000 0.217 15 G HA3 -0.324 3.639 3.960 0.004 0.000 0.217 15 G C 1.581 176.331 174.900 -0.249 0.000 1.183 15 G CA 1.021 46.032 45.100 -0.148 0.000 0.776 15 G HN 0.182 nan 8.290 nan 0.000 0.552 16 K N 0.152 120.366 120.400 -0.310 0.000 2.097 16 K HA -0.021 4.301 4.320 0.004 0.000 0.206 16 K C 2.591 178.881 176.600 -0.518 0.000 1.049 16 K CA 1.173 57.260 56.287 -0.333 0.000 0.933 16 K CB -0.392 31.739 32.500 -0.615 0.000 0.717 16 K HN 0.304 nan 8.250 nan 0.000 0.442 17 V N 2.005 121.422 119.914 -0.827 0.000 2.379 17 V HA -0.176 3.946 4.120 0.004 0.000 0.245 17 V C 2.132 177.705 176.094 -0.867 0.000 1.044 17 V CA 1.612 63.198 62.300 -1.190 0.000 1.036 17 V CB -0.467 30.353 31.823 -1.673 0.000 0.664 17 V HN 0.298 nan 8.190 nan 0.000 0.453 18 E N 0.804 120.569 120.200 -0.726 0.000 2.150 18 E HA -0.156 4.197 4.350 0.004 0.000 0.193 18 E C 2.299 178.752 176.600 -0.244 0.000 0.985 18 E CA 1.245 57.392 56.400 -0.422 0.000 0.814 18 E CB -0.310 29.209 29.700 -0.303 0.000 0.752 18 E HN 0.582 nan 8.360 nan 0.000 0.466 19 A N 1.482 124.174 122.820 -0.214 0.000 2.131 19 A HA -0.161 4.161 4.320 0.004 0.000 0.220 19 A C 0.936 178.484 177.584 -0.060 0.000 1.158 19 A CA 1.428 53.403 52.037 -0.102 0.000 0.665 19 A CB 0.090 19.053 19.000 -0.061 0.000 0.795 19 A HN 0.160 nan 8.150 nan 0.000 0.460 20 D N -1.518 118.844 120.400 -0.063 0.000 3.036 20 D HA 0.145 4.787 4.640 0.004 0.000 0.244 20 D C 0.632 176.970 176.300 0.064 0.000 1.337 20 D CA -0.223 53.798 54.000 0.035 0.000 0.829 20 D CB -0.700 40.155 40.800 0.091 0.000 1.478 20 D HN 0.238 nan 8.370 nan 0.000 0.570 21 I N -0.627 119.912 120.570 -0.051 0.000 2.286 21 I HA -0.009 4.163 4.170 0.004 0.000 0.248 21 I C 2.067 178.179 176.117 -0.007 0.000 1.115 21 I CA 1.307 62.569 61.300 -0.064 0.000 1.392 21 I CB -0.297 37.663 38.000 -0.067 0.000 1.065 21 I HN 0.192 nan 8.210 nan 0.000 0.418 22 A N 1.566 124.383 122.820 -0.005 0.000 1.970 22 A HA 0.158 4.481 4.320 0.004 0.000 0.216 22 A C 2.400 179.971 177.584 -0.023 0.000 1.170 22 A CA 1.253 53.283 52.037 -0.011 0.000 0.645 22 A CB -1.306 17.689 19.000 -0.010 0.000 0.816 22 A HN 0.506 nan 8.150 nan 0.000 0.447 23 G N -1.494 107.292 108.800 -0.024 0.000 2.421 23 G HA2 -0.094 3.868 3.960 0.004 0.000 0.217 23 G HA3 -0.094 3.868 3.960 0.004 0.000 0.217 23 G C 1.367 176.199 174.900 -0.114 0.000 1.143 23 G CA 1.098 46.148 45.100 -0.083 0.000 0.784 23 G HN 0.662 nan 8.290 nan 0.000 0.541 24 H N -0.167 118.844 119.070 -0.099 0.000 2.415 24 H HA 0.132 4.690 4.556 0.003 0.000 0.297 24 H C 2.805 178.078 175.328 -0.091 0.000 1.048 24 H CA 1.039 57.026 56.048 -0.102 0.000 1.365 24 H CB -0.134 29.546 29.762 -0.137 0.000 1.421 24 H HN 0.315 nan 8.280 nan 0.000 0.533 25 G N -0.001 108.821 108.800 0.035 0.000 2.432 25 G HA2 -0.281 3.682 3.960 0.004 0.000 0.219 25 G HA3 -0.281 3.682 3.960 0.004 0.000 0.219 25 G C 1.556 176.417 174.900 -0.065 0.000 1.135 25 G CA 0.629 45.723 45.100 -0.010 0.000 0.767 25 G HN 0.384 nan 8.290 nan 0.000 0.550 26 Q N -0.210 119.542 119.800 -0.080 0.000 2.049 26 Q HA -0.049 4.294 4.340 0.004 0.000 0.198 26 Q C 2.421 178.328 176.000 -0.155 0.000 0.971 26 Q CA 1.175 56.900 55.803 -0.130 0.000 0.833 26 Q CB -0.055 28.617 28.738 -0.110 0.000 0.896 26 Q HN 0.600 nan 8.270 nan 0.000 0.434 27 E N -0.667 119.459 120.200 -0.123 0.000 2.072 27 E HA -0.148 4.205 4.350 0.004 0.000 0.191 27 E C 2.063 178.606 176.600 -0.095 0.000 0.985 27 E CA 1.094 57.429 56.400 -0.109 0.000 0.801 27 E CB 0.183 29.818 29.700 -0.107 0.000 0.750 27 E HN 0.149 nan 8.360 nan 0.000 0.452 28 V N 1.488 121.358 119.914 -0.074 0.000 2.233 28 V HA -0.299 3.824 4.120 0.004 0.000 0.247 28 V C 2.348 178.342 176.094 -0.165 0.000 1.050 28 V CA 1.631 63.897 62.300 -0.057 0.000 1.010 28 V CB -0.429 31.389 31.823 -0.008 0.000 0.637 28 V HN 0.315 nan 8.190 nan 0.000 0.444 29 L N -0.831 120.221 121.223 -0.286 0.000 2.042 29 L HA -0.213 4.130 4.340 0.004 0.000 0.210 29 L C 2.338 178.720 176.870 -0.813 0.000 1.076 29 L CA 1.765 56.214 54.840 -0.651 0.000 0.749 29 L CB -0.446 41.212 42.059 -0.668 0.000 0.893 29 L HN 0.303 nan 8.230 nan 0.000 0.432 30 I N -0.789 119.500 120.570 -0.469 0.000 2.493 30 I HA -0.244 3.929 4.170 0.004 0.000 0.254 30 I C 2.703 178.722 176.117 -0.164 0.000 1.160 30 I CA 0.491 61.620 61.300 -0.285 0.000 1.445 30 I CB -0.190 37.708 38.000 -0.171 0.000 1.086 30 I HN 0.234 nan 8.210 nan 0.000 0.433 31 R N 1.340 121.755 120.500 -0.141 0.000 2.062 31 R HA -0.149 4.193 4.340 0.004 0.000 0.231 31 R C 2.073 178.360 176.300 -0.021 0.000 1.136 31 R CA 1.595 57.668 56.100 -0.046 0.000 0.948 31 R CB -0.944 29.367 30.300 0.017 0.000 0.845 31 R HN 0.167 nan 8.270 nan 0.000 0.430 32 L N -0.123 121.067 121.223 -0.055 0.000 1.943 32 L HA -0.136 4.206 4.340 0.004 0.000 0.215 32 L C 2.016 179.001 176.870 0.192 0.000 1.074 32 L CA 1.896 56.762 54.840 0.044 0.000 0.759 32 L CB -0.866 41.190 42.059 -0.005 0.000 0.888 32 L HN 0.159 nan 8.230 nan 0.000 0.433 33 F N -0.293 119.663 119.950 0.009 0.000 2.236 33 F HA -0.201 4.328 4.527 0.004 0.000 0.302 33 F C 2.667 178.452 175.800 -0.024 0.000 1.073 33 F CA 1.395 59.391 58.000 -0.007 0.000 1.336 33 F CB -2.259 36.704 39.000 -0.061 0.000 1.040 33 F HN 0.432 nan 8.300 nan 0.000 0.507 34 T N -3.078 111.554 114.554 0.129 0.000 3.033 34 T HA 0.177 4.529 4.350 0.004 0.000 0.248 34 T C 2.338 177.022 174.700 -0.027 0.000 1.040 34 T CA 0.803 62.925 62.100 0.036 0.000 1.133 34 T CB -0.768 68.099 68.868 -0.002 0.000 0.895 34 T HN 0.192 nan 8.240 nan 0.000 0.465 35 G N 0.835 109.623 108.800 -0.020 0.000 2.422 35 G HA2 -0.055 3.907 3.960 0.004 0.000 0.218 35 G HA3 -0.055 3.907 3.960 0.004 0.000 0.218 35 G C 0.735 175.346 174.900 -0.481 0.000 1.146 35 G CA 0.359 45.354 45.100 -0.175 0.000 0.769 35 G HN 0.723 nan 8.290 nan 0.000 0.547 36 H N -0.086 118.897 119.070 -0.145 0.000 2.569 36 H HA 0.196 4.754 4.556 0.002 0.000 0.247 36 H C -1.963 173.335 175.328 -0.049 0.000 1.346 36 H CA -1.496 54.452 56.048 -0.167 0.000 1.502 36 H CB 2.111 31.667 29.762 -0.344 0.000 1.512 36 H HN 0.116 nan 8.280 nan 0.000 0.502 37 P HA -0.214 nan 4.420 nan 0.000 0.220 37 P C 1.679 179.002 177.300 0.038 0.000 1.144 37 P CA 1.139 64.258 63.100 0.032 0.000 0.800 37 P CB 0.399 32.101 31.700 0.004 0.000 0.772 38 E N -0.373 119.864 120.200 0.061 0.000 2.285 38 E HA -0.104 4.248 4.350 0.004 0.000 0.194 38 E C 1.431 178.062 176.600 0.052 0.000 0.997 38 E CA 1.659 58.114 56.400 0.093 0.000 0.845 38 E CB -1.651 28.161 29.700 0.187 0.000 0.782 38 E HN 0.292 nan 8.360 nan 0.000 0.491 39 T N -0.020 114.509 114.554 -0.041 0.000 2.867 39 T HA -0.114 4.239 4.350 0.004 0.000 0.268 39 T C 2.009 176.771 174.700 0.104 0.000 1.057 39 T CA 0.996 63.073 62.100 -0.039 0.000 1.136 39 T CB -0.465 68.407 68.868 0.006 0.000 0.874 39 T HN 0.111 nan 8.240 nan 0.000 0.466 40 L N 1.401 122.582 121.223 -0.070 0.000 2.079 40 L HA -0.045 4.297 4.340 0.004 0.000 0.210 40 L C 2.460 179.285 176.870 -0.075 0.000 1.081 40 L CA 1.773 56.396 54.840 -0.362 0.000 0.752 40 L CB -0.637 41.209 42.059 -0.355 0.000 0.896 40 L HN 0.120 nan 8.230 nan 0.000 0.433 41 E N -0.176 120.032 120.200 0.013 0.000 2.333 41 E HA -0.175 4.178 4.350 0.004 0.000 0.198 41 E C 1.880 178.516 176.600 0.060 0.000 1.007 41 E CA 0.546 56.974 56.400 0.047 0.000 0.845 41 E CB -0.155 29.584 29.700 0.065 0.000 0.766 41 E HN 0.489 nan 8.360 nan 0.000 0.507 42 K N -0.026 120.419 120.400 0.075 0.000 2.439 42 K HA -0.005 4.318 4.320 0.004 0.000 0.197 42 K C 0.180 176.663 176.600 -0.196 0.000 1.041 42 K CA 0.253 56.513 56.287 -0.046 0.000 0.970 42 K CB -0.057 32.390 32.500 -0.089 0.000 0.773 42 K HN 0.069 nan 8.250 nan 0.000 0.479 43 F N 1.256 121.163 119.950 -0.071 0.000 2.311 43 F HA 0.164 4.693 4.527 0.003 0.000 0.371 43 F C 0.879 176.587 175.800 -0.152 0.000 1.083 43 F CA -1.008 56.898 58.000 -0.156 0.000 1.113 43 F CB 1.148 40.051 39.000 -0.163 0.000 1.349 43 F HN -0.169 nan 8.300 nan 0.000 0.470 44 D N 1.080 121.481 120.400 0.002 0.000 2.190 44 D HA -0.215 4.427 4.640 0.004 0.000 0.200 44 D C 2.145 178.443 176.300 -0.004 0.000 0.992 44 D CA 1.345 55.343 54.000 -0.003 0.000 0.854 44 D CB 0.091 40.875 40.800 -0.028 0.000 0.936 44 D HN 0.446 nan 8.370 nan 0.000 0.462 45 K N -0.790 119.549 120.400 -0.102 0.000 2.147 45 K HA -0.112 4.210 4.320 0.004 0.000 0.205 45 K C 0.574 177.163 176.600 -0.019 0.000 1.049 45 K CA 0.967 57.117 56.287 -0.229 0.000 0.936 45 K CB 0.061 32.205 32.500 -0.593 0.000 0.722 45 K HN 0.162 nan 8.250 nan 0.000 0.446 46 F N 0.213 120.272 119.950 0.180 0.000 2.767 46 F HA 0.172 4.702 4.527 0.004 0.000 0.323 46 F C 1.251 177.029 175.800 -0.037 0.000 1.091 46 F CA -0.398 57.649 58.000 0.078 0.000 1.192 46 F CB 0.184 39.103 39.000 -0.135 0.000 1.056 46 F HN -0.099 nan 8.300 nan 0.000 0.571 47 K N 0.968 121.477 120.400 0.182 0.000 2.362 47 K HA -0.227 4.096 4.320 0.004 0.000 0.202 47 K C 1.512 178.159 176.600 0.080 0.000 1.045 47 K CA 1.950 58.282 56.287 0.075 0.000 0.936 47 K CB -0.922 31.620 32.500 0.070 0.000 0.747 47 K HN 0.453 nan 8.250 nan 0.000 0.467 48 H N 1.085 120.181 119.070 0.044 0.000 2.547 48 H HA 0.134 4.693 4.556 0.004 0.000 0.272 48 H C 0.384 175.737 175.328 0.042 0.000 0.989 48 H CA -0.102 55.970 56.048 0.041 0.000 1.214 48 H CB -0.414 29.376 29.762 0.046 0.000 1.389 48 H HN 0.103 nan 8.280 nan 0.000 0.577 49 L N 1.898 122.877 121.223 -0.407 0.000 2.319 49 L HA 0.156 4.498 4.340 0.004 0.000 0.280 49 L C 0.898 177.695 176.870 -0.121 0.000 1.099 49 L CA -0.320 54.342 54.840 -0.296 0.000 0.828 49 L CB 1.129 43.015 42.059 -0.289 0.000 1.150 49 L HN -0.002 nan 8.230 nan 0.000 0.442 50 K N 1.060 121.415 120.400 -0.074 0.000 2.370 50 K HA 0.174 4.497 4.320 0.004 0.000 0.194 50 K C 0.534 177.117 176.600 -0.029 0.000 1.070 50 K CA 0.364 56.629 56.287 -0.036 0.000 0.998 50 K CB 0.861 33.352 32.500 -0.016 0.000 0.911 50 K HN 0.741 nan 8.250 nan 0.000 0.533 51 T N -2.059 112.475 114.554 -0.033 0.000 2.916 51 T HA 0.282 4.634 4.350 0.004 0.000 0.292 51 T C 1.014 175.696 174.700 -0.030 0.000 1.064 51 T CA -0.811 61.274 62.100 -0.026 0.000 1.011 51 T CB 2.593 71.448 68.868 -0.021 0.000 1.152 51 T HN 0.021 nan 8.240 nan 0.000 0.510 52 E N 0.869 121.054 120.200 -0.026 0.000 2.077 52 E HA -0.110 4.242 4.350 0.004 0.000 0.193 52 E C 2.215 178.793 176.600 -0.037 0.000 0.989 52 E CA 1.405 57.787 56.400 -0.030 0.000 0.800 52 E CB -0.566 29.117 29.700 -0.029 0.000 0.746 52 E HN 0.743 nan 8.360 nan 0.000 0.452 53 A N 1.653 124.455 122.820 -0.031 0.000 1.852 53 A HA -0.304 4.019 4.320 0.004 0.000 0.217 53 A C 2.013 179.578 177.584 -0.031 0.000 1.215 53 A CA 2.108 54.127 52.037 -0.029 0.000 0.641 53 A CB -0.992 17.995 19.000 -0.021 0.000 0.838 53 A HN 0.460 nan 8.150 nan 0.000 0.450 54 E N -0.999 119.183 120.200 -0.031 0.000 2.333 54 E HA -0.213 4.140 4.350 0.004 0.000 0.200 54 E C 1.914 178.482 176.600 -0.053 0.000 1.010 54 E CA 1.286 57.667 56.400 -0.033 0.000 0.841 54 E CB -0.291 29.384 29.700 -0.040 0.000 0.757 54 E HN 0.705 nan 8.360 nan 0.000 0.508 55 M N 0.210 119.773 119.600 -0.063 0.000 2.248 55 M HA -0.070 4.412 4.480 0.004 0.000 0.265 55 M C 2.030 178.276 176.300 -0.090 0.000 1.079 55 M CA 1.135 56.382 55.300 -0.087 0.000 1.150 55 M CB 0.215 32.770 32.600 -0.075 0.000 1.366 55 M HN -0.114 nan 8.290 nan 0.000 0.433 56 K N 0.209 120.568 120.400 -0.070 0.000 2.097 56 K HA 0.026 4.349 4.320 0.004 0.000 0.205 56 K C 1.309 177.881 176.600 -0.048 0.000 1.050 56 K CA 1.213 57.460 56.287 -0.067 0.000 0.938 56 K CB -0.233 32.232 32.500 -0.059 0.000 0.718 56 K HN 0.229 nan 8.250 nan 0.000 0.442 57 A N 1.950 124.749 122.820 -0.034 0.000 2.324 57 A HA 0.025 4.347 4.320 0.004 0.000 0.240 57 A C 0.261 177.846 177.584 0.001 0.000 1.347 57 A CA 0.129 52.157 52.037 -0.014 0.000 1.036 57 A CB -0.293 18.702 19.000 -0.009 0.000 0.917 57 A HN 0.107 nan 8.150 nan 0.000 0.519 58 S N -0.754 114.940 115.700 -0.009 0.000 2.733 58 S HA 0.399 4.872 4.470 0.004 0.000 0.294 58 S C 0.259 174.871 174.600 0.020 0.000 1.149 58 S CA -0.509 57.703 58.200 0.020 0.000 1.034 58 S CB 0.963 64.169 63.200 0.010 0.000 1.015 58 S HN 0.265 nan 8.310 nan 0.000 0.486 59 E N 2.926 123.156 120.200 0.051 0.000 2.285 59 E HA -0.028 4.325 4.350 0.004 0.000 0.194 59 E C 0.977 177.631 176.600 0.090 0.000 0.997 59 E CA 0.692 57.123 56.400 0.053 0.000 0.845 59 E CB -0.001 29.729 29.700 0.049 0.000 0.782 59 E HN 0.808 nan 8.360 nan 0.000 0.491 60 D N -0.053 120.434 120.400 0.146 0.000 2.144 60 D HA -0.116 4.526 4.640 0.004 0.000 0.200 60 D C 1.786 178.276 176.300 0.317 0.000 0.978 60 D CA 0.371 54.519 54.000 0.247 0.000 0.833 60 D CB 0.096 41.103 40.800 0.345 0.000 0.961 60 D HN 0.060 nan 8.370 nan 0.000 0.470 61 L N 0.763 122.071 121.223 0.142 0.000 2.109 61 L HA 0.002 4.345 4.340 0.004 0.000 0.207 61 L C 2.061 178.911 176.870 -0.033 0.000 1.086 61 L CA 1.647 56.396 54.840 -0.150 0.000 0.760 61 L CB -0.512 41.269 42.059 -0.464 0.000 0.910 61 L HN -0.111 nan 8.230 nan 0.000 0.437 62 K N -0.543 119.853 120.400 -0.007 0.000 2.057 62 K HA -0.259 4.063 4.320 0.004 0.000 0.207 62 K C 2.237 178.857 176.600 0.034 0.000 1.049 62 K CA 1.752 58.036 56.287 -0.005 0.000 0.931 62 K CB -0.052 32.446 32.500 -0.003 0.000 0.714 62 K HN 0.262 nan 8.250 nan 0.000 0.440 63 K N -0.382 120.069 120.400 0.084 0.000 1.973 63 K HA -0.253 4.070 4.320 0.004 0.000 0.212 63 K C 2.201 178.879 176.600 0.129 0.000 1.047 63 K CA 2.029 58.383 56.287 0.111 0.000 0.937 63 K CB -0.322 32.267 32.500 0.149 0.000 0.721 63 K HN 0.198 nan 8.250 nan 0.000 0.440 64 H N -0.427 118.742 119.070 0.164 0.000 2.319 64 H HA -0.053 4.506 4.556 0.004 0.000 0.299 64 H C 1.835 177.246 175.328 0.137 0.000 1.092 64 H CA 2.301 58.478 56.048 0.215 0.000 1.302 64 H CB -0.701 29.318 29.762 0.428 0.000 1.373 64 H HN 0.445 nan 8.280 nan 0.000 0.497 65 G N -1.659 107.165 108.800 0.040 0.000 2.499 65 G HA2 -0.256 3.707 3.960 0.004 0.000 0.221 65 G HA3 -0.256 3.707 3.960 0.004 0.000 0.221 65 G C 1.538 176.420 174.900 -0.029 0.000 1.109 65 G CA 1.437 46.525 45.100 -0.020 0.000 0.749 65 G HN 0.493 nan 8.290 nan 0.000 0.568 66 T N -0.197 114.344 114.554 -0.023 0.000 3.031 66 T HA 0.082 4.434 4.350 0.004 0.000 0.254 66 T C 2.456 177.148 174.700 -0.013 0.000 1.060 66 T CA 0.411 62.507 62.100 -0.007 0.000 1.135 66 T CB 0.205 69.078 68.868 0.008 0.000 0.896 66 T HN 0.056 nan 8.240 nan 0.000 0.472 67 V N 1.547 121.425 119.914 -0.060 0.000 2.358 67 V HA -0.132 3.990 4.120 0.004 0.000 0.246 67 V C 2.593 178.656 176.094 -0.051 0.000 1.047 67 V CA 1.397 63.660 62.300 -0.062 0.000 1.035 67 V CB -0.449 31.309 31.823 -0.109 0.000 0.658 67 V HN 0.302 nan 8.190 nan 0.000 0.452 68 V N -0.325 119.529 119.914 -0.101 0.000 2.244 68 V HA -0.203 3.919 4.120 0.004 0.000 0.244 68 V C 2.188 178.299 176.094 0.029 0.000 1.042 68 V CA 1.837 64.123 62.300 -0.022 0.000 1.006 68 V CB -0.528 31.296 31.823 0.001 0.000 0.641 68 V HN 0.426 nan 8.190 nan 0.000 0.446 69 L N -0.174 121.086 121.223 0.062 0.000 2.456 69 L HA -0.101 4.242 4.340 0.004 0.000 0.224 69 L C 2.401 179.419 176.870 0.247 0.000 1.148 69 L CA 1.129 56.081 54.840 0.186 0.000 0.825 69 L CB -0.731 41.420 42.059 0.154 0.000 0.937 69 L HN 0.389 nan 8.230 nan 0.000 0.450 70 T N -0.433 114.198 114.554 0.129 0.000 2.937 70 T HA 0.007 4.360 4.350 0.004 0.000 0.260 70 T C 2.017 176.752 174.700 0.059 0.000 1.051 70 T CA 1.099 63.263 62.100 0.107 0.000 1.141 70 T CB 0.121 69.026 68.868 0.062 0.000 0.879 70 T HN 0.418 nan 8.240 nan 0.000 0.459 71 A N 1.068 123.907 122.820 0.032 0.000 1.874 71 A HA 0.145 4.468 4.320 0.004 0.000 0.214 71 A C 2.189 179.731 177.584 -0.070 0.000 1.189 71 A CA 0.865 52.907 52.037 0.007 0.000 0.615 71 A CB -0.788 18.235 19.000 0.039 0.000 0.830 71 A HN 0.382 nan 8.150 nan 0.000 0.443 72 L N 0.240 121.385 121.223 -0.130 0.000 1.989 72 L HA -0.068 4.275 4.340 0.004 0.000 0.211 72 L C 2.507 179.109 176.870 -0.447 0.000 1.071 72 L CA 2.321 56.952 54.840 -0.347 0.000 0.749 72 L CB -0.985 40.844 42.059 -0.384 0.000 0.890 72 L HN 0.356 nan 8.230 nan 0.000 0.431 73 G N -1.001 107.593 108.800 -0.344 0.000 2.606 73 G HA2 -0.370 3.593 3.960 0.004 0.000 0.221 73 G HA3 -0.370 3.593 3.960 0.004 0.000 0.221 73 G C 1.523 176.220 174.900 -0.338 0.000 1.152 73 G CA 0.946 45.778 45.100 -0.447 0.000 0.765 73 G HN 0.634 nan 8.290 nan 0.000 0.595 74 G N 0.921 109.628 108.800 -0.154 0.000 2.446 74 G HA2 -0.187 3.775 3.960 0.004 0.000 0.217 74 G HA3 -0.187 3.775 3.960 0.004 0.000 0.217 74 G C 1.794 176.628 174.900 -0.110 0.000 1.168 74 G CA 1.037 46.082 45.100 -0.091 0.000 0.771 74 G HN 0.484 nan 8.290 nan 0.000 0.551 75 I N 0.224 120.710 120.570 -0.140 0.000 2.439 75 I HA 0.004 4.176 4.170 0.004 0.000 0.251 75 I C 2.563 178.587 176.117 -0.154 0.000 1.139 75 I CA 0.402 61.643 61.300 -0.098 0.000 1.438 75 I CB -0.096 37.843 38.000 -0.102 0.000 1.085 75 I HN 0.094 nan 8.210 nan 0.000 0.427 76 L N 0.486 121.519 121.223 -0.316 0.000 2.156 76 L HA -0.120 4.222 4.340 0.004 0.000 0.208 76 L C 2.236 178.951 176.870 -0.258 0.000 1.095 76 L CA 1.174 55.830 54.840 -0.306 0.000 0.770 76 L CB -0.414 41.307 42.059 -0.564 0.000 0.914 76 L HN 0.197 nan 8.230 nan 0.000 0.439 77 K N -0.217 120.033 120.400 -0.251 0.000 2.439 77 K HA -0.067 4.256 4.320 0.004 0.000 0.197 77 K C 1.730 178.212 176.600 -0.197 0.000 1.041 77 K CA 0.411 56.589 56.287 -0.182 0.000 0.970 77 K CB 0.142 32.575 32.500 -0.111 0.000 0.773 77 K HN 0.189 nan 8.250 nan 0.000 0.479 78 K N 0.950 121.239 120.400 -0.186 0.000 2.296 78 K HA -0.007 4.316 4.320 0.004 0.000 0.200 78 K C 0.139 176.587 176.600 -0.253 0.000 1.048 78 K CA 0.378 56.583 56.287 -0.137 0.000 0.966 78 K CB 0.088 32.582 32.500 -0.010 0.000 0.754 78 K HN 0.031 nan 8.250 nan 0.000 0.466 79 K N -0.014 120.032 120.400 -0.591 0.000 3.393 79 K HA -0.183 4.140 4.320 0.004 0.000 0.272 79 K C 0.370 176.569 176.600 -0.668 0.000 1.004 79 K CA 0.254 55.686 56.287 -1.425 0.000 0.764 79 K CB -1.934 29.750 32.500 -1.359 0.000 1.373 79 K HN 0.552 nan 8.250 nan 0.000 0.458 80 G N 0.311 108.988 108.800 -0.205 0.000 2.168 80 G HA2 -0.325 3.638 3.960 0.004 0.000 0.257 80 G HA3 -0.325 3.638 3.960 0.004 0.000 0.257 80 G C -0.303 174.304 174.900 -0.489 0.000 0.997 80 G CA 0.763 45.849 45.100 -0.023 0.000 0.708 80 G HN 0.678 nan 8.290 nan 0.000 0.520 81 H N -0.124 118.819 119.070 -0.212 0.000 2.351 81 H HA 0.385 4.944 4.556 0.005 0.000 0.232 81 H C 1.299 176.536 175.328 -0.152 0.000 1.452 81 H CA -0.004 55.911 56.048 -0.221 0.000 1.236 81 H CB -0.010 29.660 29.762 -0.154 0.000 1.579 81 H HN 0.705 nan 8.280 nan 0.000 0.535 82 H N -1.135 117.946 119.070 0.018 0.000 2.672 82 H HA 0.147 4.705 4.556 0.004 0.000 0.277 82 H C 0.487 175.828 175.328 0.021 0.000 1.074 82 H CA -0.026 56.035 56.048 0.022 0.000 1.173 82 H CB 0.533 30.316 29.762 0.035 0.000 1.558 82 H HN 0.249 nan 8.280 nan 0.000 0.539 83 E N 2.432 122.629 120.200 -0.005 0.000 2.114 83 E HA -0.199 4.153 4.350 0.004 0.000 0.199 83 E C 2.423 179.064 176.600 0.067 0.000 1.008 83 E CA 1.766 58.195 56.400 0.050 0.000 0.810 83 E CB -0.283 29.413 29.700 -0.008 0.000 0.739 83 E HN 0.597 nan 8.360 nan 0.000 0.456 84 A N 1.135 123.987 122.820 0.053 0.000 1.842 84 A HA -0.295 4.027 4.320 0.004 0.000 0.217 84 A C 2.042 179.664 177.584 0.063 0.000 1.206 84 A CA 2.166 54.231 52.037 0.047 0.000 0.630 84 A CB -0.723 18.299 19.000 0.036 0.000 0.839 84 A HN 0.246 nan 8.150 nan 0.000 0.447 85 E N -0.771 119.479 120.200 0.082 0.000 2.285 85 E HA 0.022 4.374 4.350 0.004 0.000 0.194 85 E C 1.762 178.423 176.600 0.102 0.000 0.997 85 E CA 0.815 57.266 56.400 0.085 0.000 0.845 85 E CB -0.171 29.578 29.700 0.080 0.000 0.782 85 E HN 0.554 nan 8.360 nan 0.000 0.491 86 L N 0.464 121.762 121.223 0.126 0.000 2.202 86 L HA 0.075 4.418 4.340 0.004 0.000 0.205 86 L C 2.035 178.941 176.870 0.060 0.000 1.083 86 L CA 1.199 56.097 54.840 0.098 0.000 0.790 86 L CB -0.071 42.065 42.059 0.127 0.000 0.942 86 L HN -0.118 nan 8.230 nan 0.000 0.452 87 K N 0.568 121.005 120.400 0.063 0.000 2.077 87 K HA -0.173 4.149 4.320 0.004 0.000 0.213 87 K C -0.747 175.881 176.600 0.048 0.000 1.051 87 K CA 2.375 58.689 56.287 0.044 0.000 0.929 87 K CB -1.290 31.233 32.500 0.038 0.000 0.715 87 K HN 0.310 nan 8.250 nan 0.000 0.451 88 P HA -0.173 nan 4.420 nan 0.000 0.218 88 P C 1.394 178.751 177.300 0.096 0.000 1.149 88 P CA 1.319 64.458 63.100 0.065 0.000 0.817 88 P CB 0.001 31.741 31.700 0.067 0.000 0.785 89 L N -0.729 120.560 121.223 0.111 0.000 2.044 89 L HA -0.080 4.262 4.340 0.004 0.000 0.205 89 L C 2.718 179.688 176.870 0.167 0.000 1.075 89 L CA 1.522 56.458 54.840 0.161 0.000 0.747 89 L CB -1.080 41.046 42.059 0.111 0.000 0.903 89 L HN -0.048 nan 8.230 nan 0.000 0.435 90 A N -0.028 122.836 122.820 0.074 0.000 1.865 90 A HA -0.279 4.043 4.320 0.004 0.000 0.217 90 A C 2.115 179.791 177.584 0.154 0.000 1.191 90 A CA 1.799 53.892 52.037 0.093 0.000 0.623 90 A CB -0.564 18.448 19.000 0.021 0.000 0.826 90 A HN 0.527 nan 8.150 nan 0.000 0.444 91 Q N 0.240 120.083 119.800 0.071 0.000 2.119 91 Q HA -0.129 4.214 4.340 0.004 0.000 0.201 91 Q C 2.400 178.360 176.000 -0.067 0.000 0.972 91 Q CA 1.852 57.651 55.803 -0.007 0.000 0.847 91 Q CB -0.342 28.382 28.738 -0.023 0.000 0.903 91 Q HN 0.848 nan 8.270 nan 0.000 0.433 92 S N 0.215 115.901 115.700 -0.024 0.000 2.368 92 S HA -0.170 4.302 4.470 0.004 0.000 0.224 92 S C 1.556 175.946 174.600 -0.349 0.000 1.029 92 S CA 1.181 59.246 58.200 -0.225 0.000 0.988 92 S CB -0.477 62.630 63.200 -0.155 0.000 0.838 92 S HN 0.400 nan 8.310 nan 0.000 0.462 93 H N 1.922 120.990 119.070 -0.004 0.000 2.457 93 H HA 0.376 4.934 4.556 0.005 0.000 0.294 93 H C 2.355 177.564 175.328 -0.199 0.000 1.064 93 H CA 1.056 57.178 56.048 0.123 0.000 1.330 93 H CB -0.499 29.447 29.762 0.307 0.000 1.395 93 H HN 0.576 nan 8.280 nan 0.000 0.541 94 A N 0.014 122.673 122.820 -0.269 0.000 1.835 94 A HA -0.146 4.177 4.320 0.004 0.000 0.213 94 A C 2.514 179.489 177.584 -1.015 0.000 1.210 94 A CA 2.024 53.430 52.037 -1.051 0.000 0.605 94 A CB -1.047 17.498 19.000 -0.758 0.000 0.860 94 A HN 0.532 nan 8.150 nan 0.000 0.447 95 T N -1.127 113.096 114.554 -0.551 0.000 2.942 95 T HA -0.059 4.293 4.350 0.004 0.000 0.265 95 T C 1.660 176.171 174.700 -0.315 0.000 1.062 95 T CA 1.533 63.403 62.100 -0.384 0.000 1.139 95 T CB -0.212 68.512 68.868 -0.238 0.000 0.883 95 T HN 0.674 nan 8.240 nan 0.000 0.468 96 K N -0.416 119.758 120.400 -0.376 0.000 2.306 96 K HA 0.200 4.522 4.320 0.004 0.000 0.200 96 K C 2.144 178.569 176.600 -0.291 0.000 1.083 96 K CA 0.101 56.189 56.287 -0.331 0.000 0.959 96 K CB -0.181 32.097 32.500 -0.370 0.000 0.994 96 K HN 0.253 nan 8.250 nan 0.000 0.492 97 H N 1.801 120.734 119.070 -0.227 0.000 2.448 97 H HA 0.168 4.726 4.556 0.004 0.000 0.292 97 H C -0.198 175.040 175.328 -0.150 0.000 1.035 97 H CA 0.612 56.518 56.048 -0.238 0.000 1.349 97 H CB 0.140 29.665 29.762 -0.395 0.000 1.425 97 H HN 0.037 nan 8.280 nan 0.000 0.539 98 K N 0.737 121.070 120.400 -0.112 0.000 4.361 98 K HA -0.128 4.194 4.320 0.004 0.000 0.294 98 K C -0.740 175.984 176.600 0.206 0.000 0.970 98 K CA 0.312 56.573 56.287 -0.042 0.000 0.913 98 K CB -1.797 30.762 32.500 0.098 0.000 1.583 98 K HN 0.293 nan 8.250 nan 0.000 0.438 99 I N 1.979 122.671 120.570 0.204 0.000 2.389 99 I HA 0.260 4.432 4.170 0.004 0.000 0.288 99 I C -1.939 174.426 176.117 0.414 0.000 0.999 99 I CA -2.630 58.867 61.300 0.328 0.000 1.129 99 I CB 1.357 39.616 38.000 0.431 0.000 1.288 99 I HN -0.035 nan 8.210 nan 0.000 0.444 100 P HA 0.138 nan 4.420 nan 0.000 0.266 100 P C 1.214 178.613 177.300 0.165 0.000 1.195 100 P CA -0.073 63.010 63.100 -0.029 0.000 0.768 100 P CB 1.179 32.587 31.700 -0.488 0.000 0.838 101 I N 2.305 123.023 120.570 0.246 0.000 2.530 101 I HA -0.250 3.922 4.170 0.004 0.000 0.257 101 I C 1.972 178.081 176.117 -0.014 0.000 1.179 101 I CA 1.644 63.024 61.300 0.133 0.000 1.440 101 I CB -0.055 37.999 38.000 0.090 0.000 1.087 101 I HN 0.315 nan 8.210 nan 0.000 0.440 102 K N -0.559 119.781 120.400 -0.100 0.000 2.155 102 K HA -0.159 4.163 4.320 0.004 0.000 0.203 102 K C 1.871 178.215 176.600 -0.428 0.000 1.052 102 K CA 0.994 57.105 56.287 -0.293 0.000 0.948 102 K CB -0.083 32.217 32.500 -0.333 0.000 0.728 102 K HN 0.293 nan 8.250 nan 0.000 0.448 103 Y N 0.783 120.889 120.300 -0.323 0.000 2.421 103 Y HA -0.095 4.457 4.550 0.003 0.000 0.292 103 Y C 1.883 177.802 175.900 0.032 0.000 1.136 103 Y CA 0.544 58.589 58.100 -0.092 0.000 1.255 103 Y CB -0.219 38.319 38.460 0.131 0.000 0.991 103 Y HN 0.016 nan 8.280 nan 0.000 0.552 104 L N -0.829 120.489 121.223 0.158 0.000 2.477 104 L HA -0.027 4.316 4.340 0.004 0.000 0.220 104 L C 2.373 179.295 176.870 0.086 0.000 1.106 104 L CA 0.552 55.474 54.840 0.137 0.000 0.851 104 L CB -0.081 42.022 42.059 0.074 0.000 0.994 104 L HN 0.113 nan 8.230 nan 0.000 0.462 105 E N 0.172 120.363 120.200 -0.015 0.000 2.076 105 E HA -0.153 4.200 4.350 0.004 0.000 0.190 105 E C 2.111 178.767 176.600 0.094 0.000 0.979 105 E CA 0.993 57.383 56.400 -0.017 0.000 0.807 105 E CB 0.145 29.776 29.700 -0.114 0.000 0.761 105 E HN 0.279 nan 8.360 nan 0.000 0.454 106 F N 1.375 121.337 119.950 0.019 0.000 2.075 106 F HA -0.109 4.418 4.527 0.001 0.000 0.297 106 F C 2.499 178.271 175.800 -0.047 0.000 1.113 106 F CA 0.583 58.513 58.000 -0.116 0.000 1.218 106 F CB -1.017 37.738 39.000 -0.409 0.000 0.984 106 F HN 0.052 nan 8.300 nan 0.000 0.472 107 I N -0.734 119.963 120.570 0.212 0.000 2.530 107 I HA -0.297 3.875 4.170 0.004 0.000 0.257 107 I C 2.058 178.261 176.117 0.142 0.000 1.179 107 I CA 0.994 62.389 61.300 0.158 0.000 1.440 107 I CB -0.169 37.939 38.000 0.180 0.000 1.087 107 I HN 0.042 nan 8.210 nan 0.000 0.440 108 S N 0.294 116.085 115.700 0.153 0.000 2.414 108 S HA -0.121 4.352 4.470 0.004 0.000 0.227 108 S C 1.450 176.141 174.600 0.152 0.000 1.022 108 S CA 1.033 59.317 58.200 0.140 0.000 0.958 108 S CB -0.129 63.154 63.200 0.139 0.000 0.797 108 S HN 0.523 nan 8.310 nan 0.000 0.493 109 D N 1.779 122.279 120.400 0.167 0.000 2.162 109 D HA 0.120 4.762 4.640 0.004 0.000 0.203 109 D C 2.052 178.472 176.300 0.200 0.000 0.967 109 D CA 0.881 54.990 54.000 0.181 0.000 0.840 109 D CB -0.309 40.599 40.800 0.180 0.000 0.972 109 D HN 0.371 nan 8.370 nan 0.000 0.482 110 A N 0.701 123.622 122.820 0.169 0.000 2.015 110 A HA -0.097 4.225 4.320 0.004 0.000 0.219 110 A C 2.255 179.940 177.584 0.169 0.000 1.163 110 A CA 0.650 52.785 52.037 0.163 0.000 0.646 110 A CB -0.539 18.521 19.000 0.100 0.000 0.806 110 A HN 0.130 nan 8.150 nan 0.000 0.448 111 I N -0.672 119.988 120.570 0.151 0.000 2.163 111 I HA -0.220 3.952 4.170 0.004 0.000 0.240 111 I C 2.235 178.438 176.117 0.144 0.000 1.081 111 I CA 1.322 62.699 61.300 0.129 0.000 1.353 111 I CB -0.224 37.847 38.000 0.118 0.000 1.054 111 I HN 0.257 nan 8.210 nan 0.000 0.407 112 I N -0.173 120.527 120.570 0.216 0.000 2.286 112 I HA -0.349 3.824 4.170 0.004 0.000 0.248 112 I C 2.572 178.926 176.117 0.395 0.000 1.115 112 I CA 1.538 63.045 61.300 0.346 0.000 1.392 112 I CB -0.442 37.776 38.000 0.364 0.000 1.065 112 I HN 0.299 nan 8.210 nan 0.000 0.418 113 H N 0.257 119.469 119.070 0.235 0.000 2.293 113 H HA -0.145 4.413 4.556 0.003 0.000 0.300 113 H C 2.222 177.662 175.328 0.186 0.000 1.082 113 H CA 2.139 58.311 56.048 0.207 0.000 1.308 113 H CB -0.271 29.565 29.762 0.124 0.000 1.375 113 H HN 0.029 nan 8.280 nan 0.000 0.495 114 V N 0.720 120.700 119.914 0.111 0.000 2.252 114 V HA -0.314 3.809 4.120 0.004 0.000 0.249 114 V C 2.667 178.767 176.094 0.010 0.000 1.056 114 V CA 2.207 64.532 62.300 0.043 0.000 1.022 114 V CB -0.721 31.154 31.823 0.087 0.000 0.641 114 V HN 0.409 nan 8.190 nan 0.000 0.445 115 L N -1.144 120.068 121.223 -0.018 0.000 2.191 115 L HA -0.162 4.180 4.340 0.004 0.000 0.212 115 L C 2.483 179.312 176.870 -0.069 0.000 1.103 115 L CA 1.432 56.175 54.840 -0.160 0.000 0.769 115 L CB -0.852 40.753 42.059 -0.756 0.000 0.908 115 L HN 0.433 nan 8.230 nan 0.000 0.438 116 H N -1.390 117.706 119.070 0.044 0.000 2.436 116 H HA -0.062 4.497 4.556 0.005 0.000 0.294 116 H C 2.540 177.857 175.328 -0.018 0.000 1.048 116 H CA 1.454 57.570 56.048 0.114 0.000 1.353 116 H CB 0.280 30.110 29.762 0.113 0.000 1.414 116 H HN 0.322 nan 8.280 nan 0.000 0.536 117 S N 0.882 116.566 115.700 -0.027 0.000 2.345 117 S HA -0.124 4.349 4.470 0.004 0.000 0.220 117 S C 2.000 176.550 174.600 -0.084 0.000 1.031 117 S CA 1.199 59.343 58.200 -0.094 0.000 0.996 117 S CB 0.098 63.193 63.200 -0.174 0.000 0.882 117 S HN 0.288 nan 8.310 nan 0.000 0.445 118 K N -0.332 120.003 120.400 -0.109 0.000 2.296 118 K HA 0.056 4.379 4.320 0.004 0.000 0.200 118 K C 0.316 176.662 176.600 -0.425 0.000 1.048 118 K CA 0.842 56.950 56.287 -0.298 0.000 0.966 118 K CB 0.002 32.249 32.500 -0.420 0.000 0.754 118 K HN 0.605 nan 8.250 nan 0.000 0.466 119 H N 0.085 119.118 119.070 -0.061 0.000 2.624 119 H HA 0.163 4.721 4.556 0.004 0.000 0.233 119 H C -2.570 172.770 175.328 0.021 0.000 1.376 119 H CA -1.857 54.171 56.048 -0.034 0.000 1.137 119 H CB 0.489 30.209 29.762 -0.070 0.000 1.867 119 H HN 0.029 nan 8.280 nan 0.000 0.547 120 P HA 0.100 nan 4.420 nan 0.000 0.268 120 P C 1.092 178.461 177.300 0.114 0.000 1.282 120 P CA 0.903 64.083 63.100 0.134 0.000 0.880 120 P CB 0.547 32.296 31.700 0.081 0.000 0.971 121 G N 3.273 112.161 108.800 0.146 0.000 2.227 121 G HA2 -0.126 3.837 3.960 0.004 0.000 0.168 121 G HA3 -0.126 3.837 3.960 0.004 0.000 0.168 121 G C -0.061 174.898 174.900 0.099 0.000 1.006 121 G CA 0.106 45.268 45.100 0.104 0.000 0.684 121 G HN 0.594 nan 8.290 nan 0.000 0.489 122 D N -1.299 119.178 120.400 0.128 0.000 2.881 122 D HA 0.265 4.907 4.640 0.004 0.000 0.325 122 D C -0.631 175.763 176.300 0.157 0.000 1.621 122 D CA -0.458 53.608 54.000 0.110 0.000 0.785 122 D CB -0.427 40.426 40.800 0.087 0.000 1.233 122 D HN 0.220 nan 8.370 nan 0.000 0.447 123 F N 1.908 121.824 119.950 -0.057 0.000 2.769 123 F HA 0.577 5.108 4.527 0.007 0.000 0.358 123 F C 0.048 175.799 175.800 -0.081 0.000 1.285 123 F CA -0.792 57.116 58.000 -0.153 0.000 1.199 123 F CB 0.989 39.775 39.000 -0.357 0.000 1.558 123 F HN 0.019 nan 8.300 nan 0.000 0.583 124 G N 1.359 110.102 108.800 -0.095 0.000 2.562 124 G HA2 0.435 4.397 3.960 0.004 0.000 0.275 124 G HA3 0.435 4.397 3.960 0.004 0.000 0.275 124 G C 0.906 175.656 174.900 -0.251 0.000 1.196 124 G CA -0.172 44.850 45.100 -0.130 0.000 0.908 124 G HN 0.746 nan 8.290 nan 0.000 0.524 125 A N 0.314 123.040 122.820 -0.156 0.000 1.940 125 A HA -0.212 4.110 4.320 0.004 0.000 0.221 125 A C 2.048 179.553 177.584 -0.130 0.000 1.190 125 A CA 2.644 54.601 52.037 -0.133 0.000 0.647 125 A CB -0.583 18.374 19.000 -0.071 0.000 0.821 125 A HN 0.717 nan 8.150 nan 0.000 0.457 126 D N -0.020 120.320 120.400 -0.101 0.000 2.123 126 D HA 0.065 4.707 4.640 0.004 0.000 0.200 126 D C 1.889 178.137 176.300 -0.086 0.000 0.976 126 D CA 1.454 55.409 54.000 -0.075 0.000 0.831 126 D CB -0.929 39.844 40.800 -0.044 0.000 0.974 126 D HN 0.415 nan 8.370 nan 0.000 0.469 127 A N 0.535 123.293 122.820 -0.103 0.000 1.873 127 A HA -0.226 4.096 4.320 0.004 0.000 0.215 127 A C 2.293 179.798 177.584 -0.131 0.000 1.186 127 A CA 1.824 53.829 52.037 -0.053 0.000 0.616 127 A CB -0.955 18.062 19.000 0.028 0.000 0.823 127 A HN 0.316 nan 8.150 nan 0.000 0.442 128 Q N -0.474 119.037 119.800 -0.483 0.000 2.135 128 Q HA -0.123 4.220 4.340 0.004 0.000 0.204 128 Q C 1.997 177.909 176.000 -0.146 0.000 0.981 128 Q CA 1.539 57.028 55.803 -0.523 0.000 0.856 128 Q CB -0.503 27.926 28.738 -0.516 0.000 0.902 128 Q HN 0.620 nan 8.270 nan 0.000 0.425 129 G N 0.510 109.233 108.800 -0.128 0.000 2.666 129 G HA2 -0.305 3.657 3.960 0.004 0.000 0.215 129 G HA3 -0.305 3.657 3.960 0.004 0.000 0.215 129 G C 1.424 176.284 174.900 -0.067 0.000 1.294 129 G CA 1.238 46.290 45.100 -0.080 0.000 0.811 129 G HN 0.512 nan 8.290 nan 0.000 0.594 130 A N -0.271 122.504 122.820 -0.075 0.000 1.940 130 A HA -0.073 4.249 4.320 0.004 0.000 0.219 130 A C 2.370 179.914 177.584 -0.066 0.000 1.176 130 A CA 2.559 54.530 52.037 -0.110 0.000 0.631 130 A CB -0.409 18.526 19.000 -0.109 0.000 0.814 130 A HN 0.446 nan 8.150 nan 0.000 0.446 131 M N 0.015 119.634 119.600 0.032 0.000 2.099 131 M HA -0.087 4.396 4.480 0.004 0.000 0.262 131 M C 2.023 178.358 176.300 0.058 0.000 1.067 131 M CA 2.531 57.888 55.300 0.095 0.000 1.124 131 M CB -1.021 31.731 32.600 0.253 0.000 1.353 131 M HN 0.374 nan 8.290 nan 0.000 0.410 132 T N 0.392 114.979 114.554 0.055 0.000 2.684 132 T HA -0.178 4.175 4.350 0.004 0.000 0.267 132 T C 1.736 176.438 174.700 0.003 0.000 1.036 132 T CA 1.900 64.026 62.100 0.044 0.000 1.148 132 T CB -0.357 68.535 68.868 0.040 0.000 0.863 132 T HN 0.432 nan 8.240 nan 0.000 0.436 133 K N 1.052 121.424 120.400 -0.046 0.000 2.360 133 K HA 0.121 4.444 4.320 0.004 0.000 0.201 133 K C 2.337 178.879 176.600 -0.095 0.000 1.046 133 K CA 0.834 57.073 56.287 -0.080 0.000 0.945 133 K CB -0.115 32.301 32.500 -0.139 0.000 0.750 133 K HN 0.336 nan 8.250 nan 0.000 0.464 134 A N 0.558 123.323 122.820 -0.091 0.000 1.956 134 A HA 0.068 4.390 4.320 0.004 0.000 0.212 134 A C 1.915 179.524 177.584 0.041 0.000 1.188 134 A CA 0.403 52.408 52.037 -0.054 0.000 0.675 134 A CB -0.176 18.783 19.000 -0.068 0.000 0.845 134 A HN 0.111 nan 8.150 nan 0.000 0.455 135 L N 0.028 121.274 121.223 0.037 0.000 2.141 135 L HA -0.139 4.204 4.340 0.004 0.000 0.209 135 L C 2.462 179.408 176.870 0.127 0.000 1.094 135 L CA 0.986 55.878 54.840 0.087 0.000 0.763 135 L CB -0.444 41.660 42.059 0.076 0.000 0.908 135 L HN 0.433 nan 8.230 nan 0.000 0.437 136 E N 0.208 120.449 120.200 0.069 0.000 2.047 136 E HA -0.246 4.106 4.350 0.004 0.000 0.191 136 E C 2.178 178.810 176.600 0.053 0.000 0.987 136 E CA 1.014 57.444 56.400 0.050 0.000 0.799 136 E CB -0.468 29.245 29.700 0.022 0.000 0.752 136 E HN 0.304 nan 8.360 nan 0.000 0.449 137 L N 1.056 122.319 121.223 0.066 0.000 2.013 137 L HA -0.222 4.121 4.340 0.004 0.000 0.212 137 L C 2.411 179.342 176.870 0.101 0.000 1.073 137 L CA 1.678 56.577 54.840 0.097 0.000 0.753 137 L CB -0.672 41.479 42.059 0.154 0.000 0.890 137 L HN 0.064 nan 8.230 nan 0.000 0.432 138 F N 0.394 120.306 119.950 -0.064 0.000 2.046 138 F HA -0.273 4.256 4.527 0.002 0.000 0.297 138 F C 2.757 178.477 175.800 -0.133 0.000 1.123 138 F CA 2.270 60.166 58.000 -0.173 0.000 1.199 138 F CB -0.506 38.382 39.000 -0.188 0.000 0.972 138 F HN 0.042 nan 8.300 nan 0.000 0.474 139 R N 0.097 120.533 120.500 -0.106 0.000 2.105 139 R HA -0.237 4.105 4.340 0.004 0.000 0.239 139 R C 2.104 178.272 176.300 -0.220 0.000 1.135 139 R CA 1.774 57.746 56.100 -0.212 0.000 0.967 139 R CB -0.605 29.683 30.300 -0.020 0.000 0.861 139 R HN 0.430 nan 8.270 nan 0.000 0.442 140 N N 0.268 118.894 118.700 -0.123 0.000 2.270 140 N HA -0.123 4.620 4.740 0.004 0.000 0.181 140 N C 1.006 176.451 175.510 -0.109 0.000 1.016 140 N CA 1.398 54.393 53.050 -0.091 0.000 0.870 140 N CB 0.029 38.496 38.487 -0.033 0.000 0.979 140 N HN 0.137 nan 8.380 nan 0.000 0.431 141 D N -0.307 120.021 120.400 -0.120 0.000 2.234 141 D HA 0.018 4.660 4.640 0.004 0.000 0.205 141 D C 1.768 177.959 176.300 -0.182 0.000 0.962 141 D CA 0.465 54.416 54.000 -0.081 0.000 0.855 141 D CB 0.065 40.906 40.800 0.068 0.000 0.951 141 D HN 0.383 nan 8.370 nan 0.000 0.500 142 I N 1.002 121.356 120.570 -0.360 0.000 2.233 142 I HA -0.197 3.976 4.170 0.004 0.000 0.243 142 I C 2.467 178.336 176.117 -0.413 0.000 1.093 142 I CA 0.812 61.818 61.300 -0.490 0.000 1.380 142 I CB -0.182 37.348 38.000 -0.784 0.000 1.067 142 I HN -0.104 nan 8.210 nan 0.000 0.413 143 A N 0.974 123.595 122.820 -0.332 0.000 1.884 143 A HA -0.336 3.987 4.320 0.004 0.000 0.219 143 A C 2.551 180.119 177.584 -0.026 0.000 1.197 143 A CA 2.576 54.523 52.037 -0.150 0.000 0.637 143 A CB -1.263 17.674 19.000 -0.105 0.000 0.827 143 A HN 0.450 nan 8.150 nan 0.000 0.450 144 A N -0.781 122.011 122.820 -0.047 0.000 1.884 144 A HA -0.235 4.087 4.320 0.004 0.000 0.219 144 A C 2.084 179.680 177.584 0.020 0.000 1.197 144 A CA 2.183 54.214 52.037 -0.010 0.000 0.637 144 A CB -0.426 18.561 19.000 -0.020 0.000 0.827 144 A HN 0.417 nan 8.150 nan 0.000 0.450 145 K N -1.506 118.900 120.400 0.010 0.000 2.228 145 K HA -0.004 4.318 4.320 0.004 0.000 0.202 145 K C 1.678 178.377 176.600 0.165 0.000 1.051 145 K CA 0.772 57.093 56.287 0.056 0.000 0.960 145 K CB -0.392 32.127 32.500 0.032 0.000 0.743 145 K HN 0.621 nan 8.250 nan 0.000 0.458 146 Y N 1.594 121.898 120.300 0.006 0.000 2.439 146 Y HA -0.009 4.544 4.550 0.004 0.000 0.292 146 Y C 2.279 178.221 175.900 0.070 0.000 1.130 146 Y CA 0.280 58.416 58.100 0.060 0.000 1.254 146 Y CB -0.151 38.375 38.460 0.111 0.000 1.000 146 Y HN 0.006 nan 8.280 nan 0.000 0.554 147 K N 0.509 121.019 120.400 0.183 0.000 2.007 147 K HA -0.158 4.165 4.320 0.004 0.000 0.206 147 K C 1.814 178.461 176.600 0.077 0.000 1.047 147 K CA 1.117 57.467 56.287 0.104 0.000 0.937 147 K CB -0.081 32.457 32.500 0.062 0.000 0.718 147 K HN 0.250 nan 8.250 nan 0.000 0.438 148 E N 0.403 120.644 120.200 0.068 0.000 2.253 148 E HA -0.221 4.131 4.350 0.004 0.000 0.202 148 E C 1.465 178.091 176.600 0.042 0.000 1.014 148 E CA 1.060 57.487 56.400 0.047 0.000 0.823 148 E CB 0.043 29.769 29.700 0.043 0.000 0.736 148 E HN 0.150 nan 8.360 nan 0.000 0.478 149 L N -1.264 119.995 121.223 0.060 0.000 2.808 149 L HA 0.296 4.638 4.340 0.004 0.000 0.246 149 L C 0.924 177.828 176.870 0.057 0.000 1.153 149 L CA 1.088 55.952 54.840 0.042 0.000 0.956 149 L CB 0.720 42.794 42.059 0.025 0.000 1.270 149 L HN 0.094 nan 8.230 nan 0.000 0.528 150 G N 0.193 109.033 108.800 0.068 0.000 2.168 150 G HA2 -0.376 3.587 3.960 0.004 0.000 0.257 150 G HA3 -0.376 3.587 3.960 0.004 0.000 0.257 150 G C 0.236 175.183 174.900 0.079 0.000 0.997 150 G CA 0.438 45.572 45.100 0.057 0.000 0.708 150 G HN 0.351 nan 8.290 nan 0.000 0.520 151 F N 2.037 121.932 119.950 -0.092 0.000 2.613 151 F HA 0.437 4.966 4.527 0.004 0.000 0.341 151 F C 1.690 177.425 175.800 -0.107 0.000 1.288 151 F CA -0.163 57.733 58.000 -0.173 0.000 1.103 151 F CB 0.558 39.334 39.000 -0.372 0.000 1.423 151 F HN 0.323 nan 8.300 nan 0.000 0.651 152 Q N 2.593 122.261 119.800 -0.221 0.000 2.402 152 Q HA 0.293 4.636 4.340 0.004 0.000 0.206 152 Q C 0.875 176.670 176.000 -0.340 0.000 0.919 152 Q CA 0.581 56.264 55.803 -0.199 0.000 0.923 152 Q CB -0.132 28.538 28.738 -0.115 0.000 1.048 152 Q HN 0.469 nan 8.270 nan 0.000 0.515 153 G N 0.000 108.432 108.800 -0.613 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 44.691 45.100 -0.681 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925