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 3ebj_1_A DATA FIRST_RESID -2 DATA SEQUENCE LGSMEDFVRQ CFNPMIVELA EKAMKEYGED PKIETNKFAA ICTHLEVCFM DATA SEQUENCE YSXXXXXXXX XXXXXXXXXX XXXXXXXRFE IIEGRDRTMA WTVVNSICNT DATA SEQUENCE TGVEKPKFLP DLYDYKENRF IEIGVTRREV HTYYLEKANK IKSEKTHIHI DATA SEQUENCE FSFTGEEMAT KADYTLDEES RARIKTRLFT IRQEMASRGL WDSFRQSERG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.884 176.870 0.023 0.000 1.165 -2 L CA 0.000 54.850 54.840 0.017 0.000 0.813 -2 L CB 0.000 42.068 42.059 0.016 0.000 0.961 -1 G N 0.343 109.158 108.800 0.025 0.000 2.525 -1 G HA2 0.518 4.401 3.960 -0.128 0.000 0.287 -1 G HA3 0.518 4.401 3.960 -0.128 0.000 0.287 -1 G C -0.519 174.411 174.900 0.050 0.000 1.350 -1 G CA -0.275 44.849 45.100 0.041 0.000 1.039 -1 G HN 0.459 nan 8.290 nan 0.000 0.513 0 S N -0.969 114.776 115.700 0.075 0.000 2.457 0 S HA 0.279 4.672 4.470 -0.128 0.000 0.289 0 S C 1.254 175.933 174.600 0.131 0.000 1.163 0 S CA -0.575 57.679 58.200 0.091 0.000 1.078 0 S CB 1.176 64.432 63.200 0.094 0.000 0.987 0 S HN 0.490 nan 8.310 nan 0.000 0.482 1 M N 4.408 124.083 119.600 0.125 0.000 2.132 1 M HA 0.052 4.455 4.480 -0.128 0.000 0.263 1 M C 1.787 178.228 176.300 0.235 0.000 1.065 1 M CA 1.832 57.231 55.300 0.165 0.000 1.122 1 M CB -0.701 31.973 32.600 0.123 0.000 1.365 1 M HN 0.890 nan 8.290 nan 0.000 0.411 2 E N -0.414 119.916 120.200 0.217 0.000 2.153 2 E HA -0.233 4.040 4.350 -0.128 0.000 0.194 2 E C 1.157 177.871 176.600 0.190 0.000 0.988 2 E CA 1.633 58.189 56.400 0.259 0.000 0.811 2 E CB -0.029 29.821 29.700 0.250 0.000 0.746 2 E HN 0.543 nan 8.360 nan 0.000 0.466 3 D N -0.046 120.451 120.400 0.162 0.000 2.091 3 D HA -0.140 4.424 4.640 -0.128 0.000 0.199 3 D C 1.599 177.967 176.300 0.114 0.000 0.980 3 D CA 0.770 54.843 54.000 0.121 0.000 0.831 3 D CB -0.647 40.218 40.800 0.108 0.000 0.987 3 D HN 0.194 nan 8.370 nan 0.000 0.460 4 F N 1.891 121.852 119.950 0.019 0.000 2.045 4 F HA -0.311 4.141 4.527 -0.125 0.000 0.297 4 F C 2.193 177.995 175.800 0.003 0.000 1.114 4 F CA 1.433 59.433 58.000 -0.001 0.000 1.207 4 F CB -0.637 38.357 39.000 -0.010 0.000 0.964 4 F HN -0.174 nan 8.300 nan 0.000 0.486 5 V N 1.112 120.969 119.914 -0.095 0.000 2.282 5 V HA -0.360 3.683 4.120 -0.128 0.000 0.249 5 V C 2.569 178.558 176.094 -0.174 0.000 1.057 5 V CA 2.601 64.770 62.300 -0.219 0.000 1.032 5 V CB -0.675 30.908 31.823 -0.401 0.000 0.645 5 V HN 0.367 nan 8.190 nan 0.000 0.447 6 R N 0.279 120.727 120.500 -0.087 0.000 2.148 6 R HA -0.102 4.161 4.340 -0.128 0.000 0.227 6 R C 1.816 178.076 176.300 -0.068 0.000 1.103 6 R CA 1.225 57.310 56.100 -0.025 0.000 0.983 6 R CB -0.169 30.159 30.300 0.048 0.000 0.874 6 R HN 0.726 nan 8.270 nan 0.000 0.451 7 Q N -0.568 119.153 119.800 -0.132 0.000 2.189 7 Q HA 0.116 4.379 4.340 -0.128 0.000 0.221 7 Q C 1.135 176.974 176.000 -0.269 0.000 0.848 7 Q CA 0.034 55.749 55.803 -0.146 0.000 1.007 7 Q CB 0.867 29.551 28.738 -0.091 0.000 1.116 7 Q HN 0.254 nan 8.270 nan 0.000 0.481 8 C N -0.599 118.457 119.300 -0.407 0.000 2.544 8 C HA 0.448 4.831 4.460 -0.128 0.000 0.475 8 C C 0.173 174.815 174.990 -0.580 0.000 1.360 8 C CA -0.173 58.459 59.018 -0.644 0.000 2.555 8 C CB 0.026 26.965 27.740 -1.335 0.000 3.012 8 C HN 0.358 nan 8.230 nan 0.000 0.552 9 F N 2.446 122.203 119.950 -0.322 0.000 2.380 9 F HA 0.393 4.844 4.527 -0.127 0.000 0.319 9 F C 0.463 176.171 175.800 -0.152 0.000 1.113 9 F CA -0.302 57.576 58.000 -0.203 0.000 1.056 9 F CB 0.182 39.072 39.000 -0.183 0.000 1.289 9 F HN 0.176 nan 8.300 nan 0.000 0.515 10 N N 1.416 120.167 118.700 0.084 0.000 2.492 10 N HA 0.110 4.774 4.740 -0.128 0.000 0.260 10 N C -2.029 173.490 175.510 0.014 0.000 1.215 10 N CA -1.059 51.992 53.050 0.001 0.000 0.923 10 N CB 0.847 39.307 38.487 -0.045 0.000 1.092 10 N HN 0.133 nan 8.380 nan 0.000 0.448 11 P HA -0.134 nan 4.420 nan 0.000 0.221 11 P C 1.152 178.456 177.300 0.006 0.000 1.145 11 P CA 1.134 64.239 63.100 0.008 0.000 0.795 11 P CB 0.121 31.819 31.700 -0.002 0.000 0.775 12 M N -1.401 118.182 119.600 -0.028 0.000 2.193 12 M HA -0.084 4.320 4.480 -0.128 0.000 0.265 12 M C 1.561 177.849 176.300 -0.019 0.000 1.071 12 M CA 1.497 56.771 55.300 -0.044 0.000 1.140 12 M CB -0.196 32.332 32.600 -0.120 0.000 1.369 12 M HN -0.189 nan 8.290 nan 0.000 0.423 13 I N -0.175 120.378 120.570 -0.029 0.000 2.179 13 I HA -0.222 3.871 4.170 -0.128 0.000 0.242 13 I C 2.392 178.540 176.117 0.052 0.000 1.088 13 I CA 1.230 62.549 61.300 0.032 0.000 1.357 13 I CB -1.516 36.520 38.000 0.061 0.000 1.051 13 I HN 0.146 nan 8.210 nan 0.000 0.409 14 V N 0.739 120.683 119.914 0.049 0.000 2.343 14 V HA -0.254 3.790 4.120 -0.128 0.000 0.247 14 V C 2.593 178.793 176.094 0.177 0.000 1.051 14 V CA 1.770 64.137 62.300 0.112 0.000 1.036 14 V CB -0.593 31.296 31.823 0.109 0.000 0.654 14 V HN 0.304 nan 8.190 nan 0.000 0.451 15 E N 0.116 120.382 120.200 0.109 0.000 2.077 15 E HA -0.151 4.122 4.350 -0.128 0.000 0.193 15 E C 2.066 178.724 176.600 0.098 0.000 0.989 15 E CA 1.265 57.720 56.400 0.093 0.000 0.800 15 E CB -0.326 29.409 29.700 0.059 0.000 0.746 15 E HN 0.535 nan 8.360 nan 0.000 0.452 16 L N -0.561 120.726 121.223 0.106 0.000 2.141 16 L HA -0.083 4.181 4.340 -0.128 0.000 0.209 16 L C 2.281 179.231 176.870 0.133 0.000 1.094 16 L CA 1.004 55.917 54.840 0.122 0.000 0.763 16 L CB -0.371 41.783 42.059 0.158 0.000 0.908 16 L HN 0.144 nan 8.230 nan 0.000 0.437 17 A N -0.445 122.470 122.820 0.159 0.000 2.014 17 A HA -0.161 4.082 4.320 -0.128 0.000 0.218 17 A C 2.149 179.832 177.584 0.166 0.000 1.163 17 A CA 1.133 53.286 52.037 0.194 0.000 0.652 17 A CB -0.253 18.895 19.000 0.246 0.000 0.808 17 A HN 0.390 nan 8.150 nan 0.000 0.449 18 E N -0.166 120.109 120.200 0.124 0.000 2.107 18 E HA -0.136 4.137 4.350 -0.128 0.000 0.191 18 E C 1.802 178.401 176.600 -0.002 0.000 0.982 18 E CA 0.872 57.252 56.400 -0.034 0.000 0.809 18 E CB 0.042 29.717 29.700 -0.042 0.000 0.756 18 E HN 0.347 nan 8.360 nan 0.000 0.459 19 K N 0.490 120.918 120.400 0.048 0.000 2.001 19 K HA -0.068 4.175 4.320 -0.128 0.000 0.208 19 K C 2.172 178.825 176.600 0.088 0.000 1.048 19 K CA 1.093 57.413 56.287 0.055 0.000 0.932 19 K CB -0.606 31.933 32.500 0.065 0.000 0.715 19 K HN 0.067 nan 8.250 nan 0.000 0.437 20 A N 1.842 124.733 122.820 0.119 0.000 1.917 20 A HA -0.206 4.037 4.320 -0.128 0.000 0.219 20 A C 2.333 180.045 177.584 0.212 0.000 1.182 20 A CA 2.002 54.143 52.037 0.174 0.000 0.633 20 A CB -0.487 18.600 19.000 0.144 0.000 0.819 20 A HN 0.219 nan 8.150 nan 0.000 0.448 21 M N -1.038 118.634 119.600 0.121 0.000 2.073 21 M HA -0.127 4.276 4.480 -0.128 0.000 0.259 21 M C 2.177 178.542 176.300 0.109 0.000 1.079 21 M CA 1.807 57.162 55.300 0.090 0.000 1.131 21 M CB -0.551 32.035 32.600 -0.023 0.000 1.316 21 M HN 0.322 nan 8.290 nan 0.000 0.415 22 K N 0.350 120.774 120.400 0.041 0.000 2.211 22 K HA -0.224 4.020 4.320 -0.128 0.000 0.204 22 K C 1.725 178.344 176.600 0.031 0.000 1.047 22 K CA 1.375 57.676 56.287 0.022 0.000 0.935 22 K CB -0.339 32.155 32.500 -0.010 0.000 0.728 22 K HN 0.418 nan 8.250 nan 0.000 0.452 23 E N 0.200 120.431 120.200 0.051 0.000 2.333 23 E HA -0.183 4.091 4.350 -0.128 0.000 0.198 23 E C -0.018 176.428 176.600 -0.256 0.000 1.007 23 E CA 0.934 57.288 56.400 -0.078 0.000 0.845 23 E CB 0.169 29.834 29.700 -0.057 0.000 0.766 23 E HN 0.375 nan 8.360 nan 0.000 0.507 24 Y N -0.686 119.620 120.300 0.009 0.000 2.669 24 Y HA 0.341 4.815 4.550 -0.127 0.000 0.302 24 Y C 0.859 176.760 175.900 0.002 0.000 1.000 24 Y CA -0.116 57.990 58.100 0.010 0.000 1.222 24 Y CB 1.134 39.603 38.460 0.015 0.000 1.209 24 Y HN 0.092 nan 8.280 nan 0.000 0.571 25 G N 0.816 109.661 108.800 0.075 0.000 2.361 25 G HA2 -0.328 3.556 3.960 -0.128 0.000 0.294 25 G HA3 -0.328 3.556 3.960 -0.128 0.000 0.294 25 G C 0.028 174.960 174.900 0.052 0.000 1.004 25 G CA 0.490 45.618 45.100 0.047 0.000 0.870 25 G HN 0.495 nan 8.290 nan 0.000 0.510 26 E N -0.300 119.937 120.200 0.062 0.000 2.195 26 E HA 0.394 4.667 4.350 -0.128 0.000 0.271 26 E C -1.005 175.590 176.600 -0.009 0.000 0.923 26 E CA -0.855 55.565 56.400 0.034 0.000 0.790 26 E CB 1.163 30.892 29.700 0.048 0.000 1.155 26 E HN 0.140 nan 8.360 nan 0.000 0.402 27 D N 3.926 124.310 120.400 -0.028 0.000 2.303 27 D HA 0.159 4.722 4.640 -0.128 0.000 0.236 27 D C -1.752 174.480 176.300 -0.114 0.000 1.068 27 D CA -2.340 51.622 54.000 -0.064 0.000 0.830 27 D CB 1.582 42.360 40.800 -0.037 0.000 1.109 27 D HN 0.153 nan 8.370 nan 0.000 0.496 28 P HA -0.103 nan 4.420 nan 0.000 0.225 28 P C 0.778 177.943 177.300 -0.225 0.000 1.148 28 P CA 0.780 63.586 63.100 -0.490 0.000 0.779 28 P CB 0.620 31.662 31.700 -1.097 0.000 0.780 29 K N -0.848 119.488 120.400 -0.106 0.000 2.243 29 K HA 0.110 4.354 4.320 -0.128 0.000 0.201 29 K C 2.106 178.728 176.600 0.036 0.000 1.051 29 K CA 0.619 56.908 56.287 0.003 0.000 0.970 29 K CB -0.042 32.457 32.500 -0.001 0.000 0.755 29 K HN 0.193 nan 8.250 nan 0.000 0.465 30 I N 0.520 121.099 120.570 0.016 0.000 2.556 30 I HA -0.077 4.016 4.170 -0.128 0.000 0.251 30 I C 0.818 176.964 176.117 0.049 0.000 1.105 30 I CA 0.570 61.888 61.300 0.029 0.000 1.436 30 I CB 0.297 38.306 38.000 0.014 0.000 1.139 30 I HN -0.039 nan 8.210 nan 0.000 0.438 31 E N 1.842 122.070 120.200 0.047 0.000 2.341 31 E HA 0.054 4.328 4.350 -0.128 0.000 0.279 31 E C 1.284 177.974 176.600 0.150 0.000 1.395 31 E CA 0.119 56.563 56.400 0.074 0.000 1.648 31 E CB 0.145 29.876 29.700 0.052 0.000 1.524 31 E HN 0.454 nan 8.360 nan 0.000 0.462 32 T N -1.719 112.945 114.554 0.184 0.000 2.849 32 T HA -0.159 4.115 4.350 -0.128 0.000 0.270 32 T C 1.496 176.369 174.700 0.289 0.000 1.066 32 T CA 0.898 63.179 62.100 0.302 0.000 1.130 32 T CB 0.106 69.124 68.868 0.251 0.000 0.864 32 T HN 0.025 nan 8.240 nan 0.000 0.481 33 N N 2.244 121.078 118.700 0.223 0.000 2.142 33 N HA -0.032 4.632 4.740 -0.128 0.000 0.186 33 N C 1.853 177.551 175.510 0.312 0.000 1.023 33 N CA 1.561 54.778 53.050 0.278 0.000 0.852 33 N CB -0.211 38.372 38.487 0.161 0.000 0.998 33 N HN 0.789 nan 8.380 nan 0.000 0.424 34 K N -0.402 120.127 120.400 0.215 0.000 2.167 34 K HA -0.025 4.218 4.320 -0.128 0.000 0.203 34 K C 2.058 178.819 176.600 0.269 0.000 1.052 34 K CA 0.541 56.944 56.287 0.193 0.000 0.956 34 K CB -0.614 31.950 32.500 0.107 0.000 0.735 34 K HN 0.143 nan 8.250 nan 0.000 0.451 35 F N 2.344 122.347 119.950 0.089 0.000 2.065 35 F HA -0.296 4.157 4.527 -0.124 0.000 0.298 35 F C 2.377 178.197 175.800 0.033 0.000 1.112 35 F CA 1.196 59.229 58.000 0.055 0.000 1.212 35 F CB -0.074 38.962 39.000 0.059 0.000 0.975 35 F HN 0.148 nan 8.300 nan 0.000 0.476 36 A N 0.365 123.214 122.820 0.048 0.000 1.933 36 A HA -0.120 4.124 4.320 -0.128 0.000 0.218 36 A C 2.258 179.868 177.584 0.042 0.000 1.175 36 A CA 1.560 53.534 52.037 -0.105 0.000 0.628 36 A CB -1.337 17.640 19.000 -0.037 0.000 0.814 36 A HN 0.534 nan 8.150 nan 0.000 0.444 37 A N -0.221 122.796 122.820 0.328 0.000 1.969 37 A HA 0.000 4.244 4.320 -0.128 0.000 0.218 37 A C 1.937 179.642 177.584 0.200 0.000 1.169 37 A CA 1.454 53.719 52.037 0.380 0.000 0.635 37 A CB -0.397 18.793 19.000 0.317 0.000 0.810 37 A HN 0.405 nan 8.150 nan 0.000 0.445 38 I N -0.160 120.492 120.570 0.136 0.000 2.252 38 I HA -0.206 3.887 4.170 -0.128 0.000 0.245 38 I C 2.538 178.675 176.117 0.033 0.000 1.102 38 I CA 0.825 62.199 61.300 0.123 0.000 1.385 38 I CB -1.780 36.314 38.000 0.157 0.000 1.064 38 I HN 0.358 nan 8.210 nan 0.000 0.414 39 C N 0.648 119.821 119.300 -0.212 0.000 2.432 39 C HA -0.147 4.237 4.460 -0.128 0.000 0.277 39 C C 2.983 177.726 174.990 -0.413 0.000 1.249 39 C CA 1.402 60.080 59.018 -0.566 0.000 1.725 39 C CB -1.253 25.600 27.740 -1.479 0.000 2.028 39 C HN 0.503 nan 8.230 nan 0.000 0.477 40 T N -0.624 113.781 114.554 -0.247 0.000 2.720 40 T HA -0.246 4.027 4.350 -0.128 0.000 0.268 40 T C 1.751 176.559 174.700 0.180 0.000 1.037 40 T CA 1.848 64.097 62.100 0.248 0.000 1.144 40 T CB -0.591 68.546 68.868 0.447 0.000 0.864 40 T HN 0.707 nan 8.240 nan 0.000 0.444 41 H N 0.626 119.736 119.070 0.067 0.000 2.395 41 H HA 0.121 4.599 4.556 -0.129 0.000 0.299 41 H C 2.327 177.655 175.328 0.001 0.000 1.070 41 H CA 0.852 56.917 56.048 0.029 0.000 1.356 41 H CB -0.282 29.498 29.762 0.029 0.000 1.401 41 H HN 0.287 nan 8.280 nan 0.000 0.524 42 L N 0.760 121.924 121.223 -0.100 0.000 2.017 42 L HA -0.174 4.089 4.340 -0.128 0.000 0.208 42 L C 2.778 179.693 176.870 0.074 0.000 1.073 42 L CA 1.606 56.388 54.840 -0.097 0.000 0.745 42 L CB -0.386 41.773 42.059 0.167 0.000 0.894 42 L HN 0.382 nan 8.230 nan 0.000 0.432 43 E N -0.530 119.798 120.200 0.214 0.000 2.118 43 E HA -0.223 4.050 4.350 -0.128 0.000 0.195 43 E C 2.130 178.798 176.600 0.115 0.000 0.992 43 E CA 1.488 58.062 56.400 0.289 0.000 0.804 43 E CB 0.144 30.023 29.700 0.299 0.000 0.741 43 E HN 0.293 nan 8.360 nan 0.000 0.458 44 V N 0.086 119.975 119.914 -0.042 0.000 2.427 44 V HA -0.281 3.762 4.120 -0.128 0.000 0.248 44 V C 2.388 178.378 176.094 -0.173 0.000 1.051 44 V CA 1.383 63.593 62.300 -0.150 0.000 1.048 44 V CB -0.324 31.380 31.823 -0.198 0.000 0.666 44 V HN 0.519 nan 8.190 nan 0.000 0.456 45 C N -0.450 118.650 119.300 -0.332 0.000 2.419 45 C HA -0.116 4.268 4.460 -0.128 0.000 0.281 45 C C 2.478 177.242 174.990 -0.377 0.000 1.336 45 C CA 0.779 59.526 59.018 -0.450 0.000 1.770 45 C CB -1.260 26.067 27.740 -0.688 0.000 1.929 45 C HN 0.549 nan 8.230 nan 0.000 0.509 46 F N 0.271 120.162 119.950 -0.098 0.000 2.149 46 F HA 0.019 4.468 4.527 -0.130 0.000 0.294 46 F C 2.459 178.232 175.800 -0.045 0.000 1.095 46 F CA 1.183 59.152 58.000 -0.051 0.000 1.276 46 F CB -0.787 38.192 39.000 -0.035 0.000 1.023 46 F HN 0.073 nan 8.300 nan 0.000 0.480 47 M N -1.515 118.151 119.600 0.110 0.000 2.149 47 M HA -0.267 4.136 4.480 -0.128 0.000 0.261 47 M C 2.113 178.394 176.300 -0.032 0.000 1.064 47 M CA 1.736 57.042 55.300 0.011 0.000 1.102 47 M CB -0.682 31.876 32.600 -0.069 0.000 1.369 47 M HN 0.170 nan 8.290 nan 0.000 0.408 48 Y N 1.152 121.329 120.300 -0.205 0.000 2.200 48 Y HA -0.130 4.342 4.550 -0.129 0.000 0.290 48 Y C 1.987 177.627 175.900 -0.433 0.000 1.137 48 Y CA 0.995 58.911 58.100 -0.307 0.000 1.163 48 Y CB -0.110 38.139 38.460 -0.351 0.000 0.988 48 Y HN 0.224 nan 8.280 nan 0.000 0.518 76 F N 1.449 121.266 119.950 -0.222 0.000 2.538 76 F HA 0.487 4.939 4.527 -0.126 0.000 0.325 76 F C -0.223 175.578 175.800 0.001 0.000 1.066 76 F CA -0.858 56.999 58.000 -0.238 0.000 0.946 76 F CB 1.980 40.937 39.000 -0.072 0.000 1.199 76 F HN -0.096 nan 8.300 nan 0.000 0.473 77 E N 2.558 122.916 120.200 0.264 0.000 2.155 77 E HA 0.421 4.695 4.350 -0.128 0.000 0.264 77 E C -1.125 175.599 176.600 0.207 0.000 0.886 77 E CA -0.317 56.259 56.400 0.293 0.000 0.752 77 E CB 0.738 30.671 29.700 0.389 0.000 1.133 77 E HN 0.461 nan 8.360 nan 0.000 0.414 78 I N 6.845 127.499 120.570 0.139 0.000 2.436 78 I HA 0.038 4.131 4.170 -0.128 0.000 0.289 78 I C 0.848 176.984 176.117 0.031 0.000 1.083 78 I CA -0.235 61.084 61.300 0.031 0.000 1.372 78 I CB 0.426 38.412 38.000 -0.023 0.000 1.408 78 I HN 0.640 nan 8.210 nan 0.000 0.516 79 I N 3.309 123.882 120.570 0.004 0.000 2.512 79 I HA 0.019 4.112 4.170 -0.128 0.000 0.247 79 I C 1.289 177.370 176.117 -0.059 0.000 1.094 79 I CA 0.580 61.873 61.300 -0.012 0.000 1.427 79 I CB -0.614 37.381 38.000 -0.008 0.000 1.149 79 I HN 0.563 nan 8.210 nan 0.000 0.438 80 E N 1.322 121.466 120.200 -0.093 0.000 2.437 80 E HA 0.226 4.499 4.350 -0.128 0.000 0.263 80 E C 1.130 177.680 176.600 -0.083 0.000 1.030 80 E CA 1.244 57.589 56.400 -0.093 0.000 0.934 80 E CB 0.303 29.916 29.700 -0.145 0.000 0.943 80 E HN 0.507 nan 8.360 nan 0.000 0.444 81 G N 4.044 112.844 108.800 0.001 0.000 2.320 81 G HA2 -0.328 3.556 3.960 -0.128 0.000 0.242 81 G HA3 -0.328 3.556 3.960 -0.128 0.000 0.242 81 G C 0.287 175.239 174.900 0.086 0.000 1.033 81 G CA 0.311 45.458 45.100 0.077 0.000 0.620 81 G HN 0.571 nan 8.290 nan 0.000 0.517 82 R N 1.391 121.922 120.500 0.052 0.000 2.594 82 R HA 0.334 4.597 4.340 -0.128 0.000 0.272 82 R C 0.037 176.367 176.300 0.050 0.000 1.074 82 R CA -0.140 55.992 56.100 0.054 0.000 1.105 82 R CB 0.509 30.829 30.300 0.033 0.000 1.008 82 R HN 0.359 nan 8.270 nan 0.000 0.472 83 D N 2.297 122.731 120.400 0.058 0.000 2.450 83 D HA -0.066 4.498 4.640 -0.128 0.000 0.247 83 D C 0.920 177.258 176.300 0.063 0.000 1.162 83 D CA 0.365 54.402 54.000 0.061 0.000 0.879 83 D CB 0.702 41.536 40.800 0.057 0.000 1.163 83 D HN 0.429 nan 8.370 nan 0.000 0.472 84 R N 1.920 122.467 120.500 0.078 0.000 2.224 84 R HA -0.253 4.010 4.340 -0.128 0.000 0.255 84 R C 1.975 178.386 176.300 0.185 0.000 1.130 84 R CA 2.722 58.894 56.100 0.121 0.000 0.957 84 R CB -0.547 29.853 30.300 0.168 0.000 0.907 84 R HN 0.567 nan 8.270 nan 0.000 0.446 85 T N 0.502 115.150 114.554 0.157 0.000 2.720 85 T HA -0.210 4.064 4.350 -0.128 0.000 0.268 85 T C 1.617 176.404 174.700 0.145 0.000 1.037 85 T CA 1.741 63.938 62.100 0.161 0.000 1.144 85 T CB -0.189 68.737 68.868 0.096 0.000 0.864 85 T HN 0.185 nan 8.240 nan 0.000 0.444 86 M N 1.426 121.084 119.600 0.096 0.000 2.175 86 M HA 0.186 4.590 4.480 -0.128 0.000 0.264 86 M C 2.292 178.629 176.300 0.061 0.000 1.063 86 M CA 1.210 56.555 55.300 0.076 0.000 1.119 86 M CB -0.741 31.895 32.600 0.060 0.000 1.377 86 M HN 0.198 nan 8.290 nan 0.000 0.415 87 A N -0.933 121.898 122.820 0.018 0.000 1.877 87 A HA -0.205 4.038 4.320 -0.128 0.000 0.216 87 A C 2.042 179.549 177.584 -0.128 0.000 1.186 87 A CA 1.841 53.823 52.037 -0.090 0.000 0.620 87 A CB -1.571 17.313 19.000 -0.193 0.000 0.822 87 A HN 0.779 nan 8.150 nan 0.000 0.443 88 W N 0.098 121.409 121.300 0.018 0.000 2.425 88 W HA -0.063 4.521 4.660 -0.127 0.000 0.277 88 W C 2.525 179.048 176.519 0.007 0.000 1.231 88 W CA 1.357 58.702 57.345 -0.000 0.000 1.248 88 W CB -0.247 29.207 29.460 -0.009 0.000 1.117 88 W HN 0.271 nan 8.180 nan 0.000 0.568 89 T N -0.006 114.683 114.554 0.225 0.000 2.737 89 T HA -0.187 4.087 4.350 -0.128 0.000 0.265 89 T C 1.862 176.627 174.700 0.108 0.000 1.038 89 T CA 1.557 63.743 62.100 0.143 0.000 1.144 89 T CB -0.810 68.119 68.868 0.102 0.000 0.866 89 T HN -0.142 nan 8.240 nan 0.000 0.434 90 V N 1.350 121.315 119.914 0.084 0.000 2.287 90 V HA -0.171 3.872 4.120 -0.128 0.000 0.248 90 V C 2.687 178.828 176.094 0.078 0.000 1.053 90 V CA 1.430 63.770 62.300 0.067 0.000 1.027 90 V CB -0.782 31.077 31.823 0.060 0.000 0.646 90 V HN 0.293 nan 8.190 nan 0.000 0.447 91 V N 0.432 120.395 119.914 0.082 0.000 2.255 91 V HA -0.322 3.721 4.120 -0.128 0.000 0.247 91 V C 2.197 178.390 176.094 0.164 0.000 1.051 91 V CA 2.697 65.068 62.300 0.118 0.000 1.018 91 V CB -0.984 30.808 31.823 -0.052 0.000 0.641 91 V HN 0.598 nan 8.190 nan 0.000 0.445 92 N N 0.265 119.072 118.700 0.178 0.000 2.084 92 N HA -0.177 4.487 4.740 -0.128 0.000 0.190 92 N C 2.060 177.623 175.510 0.089 0.000 1.030 92 N CA 1.699 54.836 53.050 0.145 0.000 0.849 92 N CB -0.366 38.202 38.487 0.135 0.000 1.012 92 N HN 0.556 nan 8.380 nan 0.000 0.423 93 S N 0.606 116.347 115.700 0.068 0.000 2.374 93 S HA -0.149 4.244 4.470 -0.128 0.000 0.227 93 S C 1.893 176.494 174.600 0.002 0.000 1.037 93 S CA 0.901 59.120 58.200 0.032 0.000 1.024 93 S CB -0.581 62.635 63.200 0.027 0.000 0.861 93 S HN 0.287 nan 8.310 nan 0.000 0.456 94 I N 1.060 121.618 120.570 -0.020 0.000 2.113 94 I HA -0.201 3.892 4.170 -0.128 0.000 0.238 94 I C 2.657 178.729 176.117 -0.075 0.000 1.070 94 I CA 1.296 62.510 61.300 -0.143 0.000 1.332 94 I CB -0.784 37.014 38.000 -0.337 0.000 1.044 94 I HN 0.416 nan 8.210 nan 0.000 0.402 95 C N 1.446 120.778 119.300 0.054 0.000 2.401 95 C HA -0.177 4.207 4.460 -0.128 0.000 0.286 95 C C 1.848 176.876 174.990 0.062 0.000 1.332 95 C CA 1.631 60.713 59.018 0.107 0.000 1.795 95 C CB -2.120 25.718 27.740 0.162 0.000 1.922 95 C HN 0.649 nan 8.230 nan 0.000 0.520 96 N N -1.706 117.016 118.700 0.036 0.000 2.200 96 N HA 0.038 4.701 4.740 -0.128 0.000 0.224 96 N C 0.563 176.081 175.510 0.013 0.000 1.179 96 N CA 0.264 53.331 53.050 0.028 0.000 0.877 96 N CB 0.097 38.600 38.487 0.028 0.000 1.072 96 N HN 0.322 nan 8.380 nan 0.000 0.519 97 T N -0.293 114.260 114.554 -0.001 0.000 3.034 97 T HA 0.004 4.277 4.350 -0.128 0.000 0.248 97 T C 1.351 176.052 174.700 0.002 0.000 1.040 97 T CA 0.950 63.044 62.100 -0.009 0.000 1.107 97 T CB 0.289 69.139 68.868 -0.031 0.000 0.932 97 T HN 0.461 nan 8.240 nan 0.000 0.474 98 T N -0.876 113.683 114.554 0.008 0.000 2.864 98 T HA 0.621 4.895 4.350 -0.128 0.000 0.276 98 T C 1.241 175.969 174.700 0.047 0.000 1.006 98 T CA -0.077 62.046 62.100 0.037 0.000 0.970 98 T CB 1.388 70.297 68.868 0.067 0.000 1.420 98 T HN 0.042 nan 8.240 nan 0.000 0.601 99 G N -0.120 108.719 108.800 0.065 0.000 3.324 99 G HA2 0.420 4.303 3.960 -0.128 0.000 0.251 99 G HA3 0.420 4.303 3.960 -0.128 0.000 0.251 99 G C 0.151 175.107 174.900 0.092 0.000 1.072 99 G CA -0.294 44.846 45.100 0.066 0.000 0.787 99 G HN 0.721 nan 8.290 nan 0.000 0.537 100 V N 2.724 122.712 119.914 0.123 0.000 2.694 100 V HA 0.042 4.085 4.120 -0.128 0.000 0.306 100 V C 0.406 176.621 176.094 0.202 0.000 1.054 100 V CA -0.453 61.958 62.300 0.186 0.000 1.161 100 V CB 0.560 32.537 31.823 0.257 0.000 0.916 100 V HN 0.418 nan 8.190 nan 0.000 0.490 101 E N 4.007 124.322 120.200 0.192 0.000 2.398 101 E HA 0.135 4.409 4.350 -0.128 0.000 0.263 101 E C -0.106 176.603 176.600 0.181 0.000 1.046 101 E CA -0.630 55.862 56.400 0.153 0.000 0.908 101 E CB 0.699 30.468 29.700 0.115 0.000 0.963 101 E HN 0.544 nan 8.360 nan 0.000 0.431 102 K N 2.739 123.210 120.400 0.120 0.000 2.451 102 K HA 0.093 4.336 4.320 -0.128 0.000 0.280 102 K C -2.161 174.462 176.600 0.038 0.000 1.020 102 K CA -1.098 55.245 56.287 0.093 0.000 1.008 102 K CB 0.166 32.714 32.500 0.079 0.000 0.917 102 K HN 0.238 nan 8.250 nan 0.000 0.478 103 P HA 0.109 nan 4.420 nan 0.000 0.277 103 P C -0.123 177.200 177.300 0.037 0.000 1.276 103 P CA -0.417 62.629 63.100 -0.090 0.000 0.788 103 P CB 0.646 32.134 31.700 -0.353 0.000 1.114 104 K N -0.615 119.787 120.400 0.003 0.000 2.308 104 K HA 0.193 4.436 4.320 -0.128 0.000 0.197 104 K C 0.044 176.589 176.600 -0.092 0.000 1.049 104 K CA 0.816 57.050 56.287 -0.087 0.000 0.991 104 K CB 0.107 32.428 32.500 -0.298 0.000 0.836 104 K HN 0.314 nan 8.250 nan 0.000 0.500 105 F N 1.047 121.085 119.950 0.147 0.000 2.532 105 F HA 0.364 4.814 4.527 -0.127 0.000 0.321 105 F C 0.204 175.952 175.800 -0.087 0.000 1.089 105 F CA -1.106 56.949 58.000 0.092 0.000 0.926 105 F CB 1.153 40.160 39.000 0.011 0.000 1.168 105 F HN -0.266 nan 8.300 nan 0.000 0.459 106 L N 4.712 125.870 121.223 -0.108 0.000 2.416 106 L HA 0.256 4.519 4.340 -0.128 0.000 0.272 106 L C -2.096 174.618 176.870 -0.260 0.000 1.161 106 L CA -1.507 53.053 54.840 -0.466 0.000 0.845 106 L CB 0.369 42.057 42.059 -0.620 0.000 1.119 106 L HN 0.365 nan 8.230 nan 0.000 0.464 107 P HA 0.144 nan 4.420 nan 0.000 0.289 107 P C -0.312 176.967 177.300 -0.035 0.000 1.299 107 P CA -0.452 62.601 63.100 -0.078 0.000 0.766 107 P CB 0.797 32.515 31.700 0.030 0.000 1.226 108 D N -1.210 119.196 120.400 0.010 0.000 2.262 108 D HA 0.162 4.726 4.640 -0.128 0.000 0.212 108 D C 0.608 176.887 176.300 -0.035 0.000 0.964 108 D CA 1.079 55.059 54.000 -0.034 0.000 0.875 108 D CB 0.286 41.054 40.800 -0.053 0.000 0.996 108 D HN 0.169 nan 8.370 nan 0.000 0.497 109 L N -0.981 120.265 121.223 0.039 0.000 2.341 109 L HA 0.425 4.688 4.340 -0.128 0.000 0.254 109 L C -1.496 175.550 176.870 0.293 0.000 1.040 109 L CA -1.149 53.754 54.840 0.104 0.000 0.837 109 L CB 2.570 44.595 42.059 -0.057 0.000 1.425 109 L HN -0.156 nan 8.230 nan 0.000 0.414 110 Y N 0.616 120.991 120.300 0.124 0.000 2.386 110 Y HA 0.401 4.874 4.550 -0.128 0.000 0.334 110 Y C -1.243 174.580 175.900 -0.129 0.000 1.002 110 Y CA -0.910 57.154 58.100 -0.060 0.000 1.068 110 Y CB 1.687 40.058 38.460 -0.149 0.000 1.203 110 Y HN 0.438 nan 8.280 nan 0.000 0.443 111 D N 4.621 124.498 120.400 -0.871 0.000 2.392 111 D HA 0.166 4.729 4.640 -0.128 0.000 0.228 111 D C -0.360 175.263 176.300 -1.128 0.000 1.074 111 D CA -0.340 53.116 54.000 -0.907 0.000 0.838 111 D CB 0.456 41.005 40.800 -0.419 0.000 1.067 111 D HN 0.566 nan 8.370 nan 0.000 0.511 112 Y N 2.175 122.133 120.300 -0.571 0.000 2.466 112 Y HA 0.259 4.733 4.550 -0.127 0.000 0.272 112 Y C 2.033 177.781 175.900 -0.253 0.000 1.169 112 Y CA -0.471 57.435 58.100 -0.325 0.000 1.285 112 Y CB 0.026 38.475 38.460 -0.018 0.000 1.078 112 Y HN 0.162 nan 8.280 nan 0.000 0.523 113 K N 1.226 121.446 120.400 -0.300 0.000 2.005 113 K HA -0.081 4.163 4.320 -0.128 0.000 0.206 113 K C 1.221 177.717 176.600 -0.173 0.000 1.044 113 K CA 1.317 57.484 56.287 -0.200 0.000 0.942 113 K CB 0.063 32.387 32.500 -0.294 0.000 0.727 113 K HN 0.287 nan 8.250 nan 0.000 0.439 114 E N 0.955 121.012 120.200 -0.238 0.000 2.478 114 E HA -0.055 4.218 4.350 -0.128 0.000 0.194 114 E C -0.018 176.468 176.600 -0.190 0.000 1.045 114 E CA -0.090 56.200 56.400 -0.185 0.000 0.868 114 E CB -0.304 29.275 29.700 -0.202 0.000 0.885 114 E HN 0.316 nan 8.360 nan 0.000 0.505 115 N N 1.679 120.214 118.700 -0.275 0.000 2.696 115 N HA -0.216 4.447 4.740 -0.128 0.000 0.256 115 N C -0.900 174.442 175.510 -0.280 0.000 1.031 115 N CA 0.841 53.734 53.050 -0.261 0.000 0.730 115 N CB -0.749 37.713 38.487 -0.041 0.000 0.894 115 N HN 0.356 nan 8.380 nan 0.000 0.544 116 R N -1.022 119.156 120.500 -0.536 0.000 2.734 116 R HA 0.551 4.814 4.340 -0.128 0.000 0.271 116 R C -0.910 175.173 176.300 -0.363 0.000 1.021 116 R CA -0.886 55.054 56.100 -0.267 0.000 0.893 116 R CB 0.420 30.683 30.300 -0.061 0.000 1.244 116 R HN -0.102 nan 8.270 nan 0.000 0.464 117 F N 0.827 120.848 119.950 0.117 0.000 2.370 117 F HA 0.547 4.997 4.527 -0.129 0.000 0.319 117 F C 0.466 176.320 175.800 0.091 0.000 1.129 117 F CA -0.557 57.542 58.000 0.166 0.000 1.109 117 F CB 1.169 40.290 39.000 0.200 0.000 1.262 117 F HN 0.197 nan 8.300 nan 0.000 0.534 118 I N 1.409 122.143 120.570 0.274 0.000 2.499 118 I HA 0.244 4.338 4.170 -0.128 0.000 0.288 118 I C -0.844 175.314 176.117 0.069 0.000 1.048 118 I CA -0.804 60.578 61.300 0.137 0.000 1.062 118 I CB 1.805 39.811 38.000 0.009 0.000 1.238 118 I HN 0.396 nan 8.210 nan 0.000 0.426 119 E N 6.661 126.893 120.200 0.054 0.000 2.134 119 E HA 0.545 4.818 4.350 -0.128 0.000 0.278 119 E C -0.745 175.872 176.600 0.028 0.000 0.959 119 E CA -0.441 55.975 56.400 0.026 0.000 0.783 119 E CB 2.438 32.136 29.700 -0.005 0.000 1.095 119 E HN 0.468 nan 8.360 nan 0.000 0.399 120 I N 1.256 121.860 120.570 0.056 0.000 2.493 120 I HA 0.528 4.622 4.170 -0.128 0.000 0.298 120 I C 0.532 176.793 176.117 0.241 0.000 0.998 120 I CA -0.724 60.632 61.300 0.093 0.000 1.137 120 I CB 2.152 40.120 38.000 -0.054 0.000 1.310 120 I HN 0.403 nan 8.210 nan 0.000 0.445 121 G N 4.264 113.191 108.800 0.212 0.000 2.682 121 G HA2 0.628 4.512 3.960 -0.128 0.000 0.300 121 G HA3 0.628 4.512 3.960 -0.128 0.000 0.300 121 G C -1.652 173.258 174.900 0.017 0.000 1.391 121 G CA -0.341 44.832 45.100 0.122 0.000 0.990 121 G HN 0.310 nan 8.290 nan 0.000 0.501 122 V N 1.053 120.918 119.914 -0.082 0.000 2.444 122 V HA 0.701 4.745 4.120 -0.128 0.000 0.294 122 V C 0.140 176.100 176.094 -0.224 0.000 1.022 122 V CA -0.556 61.703 62.300 -0.067 0.000 0.850 122 V CB 1.455 33.302 31.823 0.040 0.000 0.992 122 V HN 0.840 nan 8.190 nan 0.000 0.426 123 T N 4.009 118.426 114.554 -0.229 0.000 2.908 123 T HA 0.504 4.778 4.350 -0.128 0.000 0.290 123 T C 0.600 175.374 174.700 0.123 0.000 1.034 123 T CA -0.546 61.424 62.100 -0.216 0.000 1.010 123 T CB 1.624 70.231 68.868 -0.436 0.000 1.068 123 T HN 0.654 nan 8.240 nan 0.000 0.481 124 R N 1.072 121.621 120.500 0.081 0.000 2.362 124 R HA 0.327 4.590 4.340 -0.128 0.000 0.227 124 R C 0.934 177.273 176.300 0.064 0.000 0.905 124 R CA 0.033 56.191 56.100 0.095 0.000 1.067 124 R CB 0.555 30.732 30.300 -0.204 0.000 1.078 124 R HN 0.420 nan 8.270 nan 0.000 0.516 125 R N 0.209 120.752 120.500 0.071 0.000 2.981 125 R HA 0.237 4.500 4.340 -0.128 0.000 0.228 125 R C -0.406 175.968 176.300 0.124 0.000 1.421 125 R CA -1.006 55.146 56.100 0.087 0.000 1.073 125 R CB 0.448 30.802 30.300 0.091 0.000 1.568 125 R HN -0.093 nan 8.270 nan 0.000 0.514 126 E N 2.248 122.524 120.200 0.126 0.000 2.417 126 E HA -0.049 4.225 4.350 -0.128 0.000 0.261 126 E C 1.272 177.984 176.600 0.187 0.000 1.000 126 E CA 0.150 56.635 56.400 0.142 0.000 0.919 126 E CB 0.929 30.704 29.700 0.126 0.000 0.955 126 E HN 0.537 nan 8.360 nan 0.000 0.455 127 V N 1.739 121.759 119.914 0.176 0.000 2.392 127 V HA -0.315 3.728 4.120 -0.128 0.000 0.249 127 V C 1.974 178.238 176.094 0.283 0.000 1.059 127 V CA 1.985 64.407 62.300 0.204 0.000 1.051 127 V CB -0.752 31.148 31.823 0.128 0.000 0.658 127 V HN 0.799 nan 8.190 nan 0.000 0.455 128 H N 0.338 119.485 119.070 0.129 0.000 2.387 128 H HA -0.113 4.366 4.556 -0.129 0.000 0.299 128 H C 2.435 177.856 175.328 0.154 0.000 1.090 128 H CA 1.662 57.780 56.048 0.117 0.000 1.332 128 H CB 0.135 29.928 29.762 0.052 0.000 1.386 128 H HN 0.519 nan 8.280 nan 0.000 0.516 129 T N -0.380 114.323 114.554 0.247 0.000 2.737 129 T HA -0.209 4.064 4.350 -0.128 0.000 0.265 129 T C 1.560 176.347 174.700 0.144 0.000 1.038 129 T CA 1.440 63.621 62.100 0.137 0.000 1.144 129 T CB -0.599 68.330 68.868 0.101 0.000 0.866 129 T HN 0.401 nan 8.240 nan 0.000 0.434 130 Y N 0.367 120.727 120.300 0.100 0.000 2.181 130 Y HA -0.207 4.269 4.550 -0.123 0.000 0.288 130 Y C 2.284 178.225 175.900 0.069 0.000 1.146 130 Y CA 1.232 59.370 58.100 0.064 0.000 1.164 130 Y CB -0.392 38.110 38.460 0.070 0.000 0.982 130 Y HN 0.285 nan 8.280 nan 0.000 0.515 131 Y N 0.105 120.519 120.300 0.190 0.000 2.128 131 Y HA -0.300 4.173 4.550 -0.129 0.000 0.284 131 Y C 2.030 177.937 175.900 0.012 0.000 1.154 131 Y CA 2.039 60.203 58.100 0.105 0.000 1.149 131 Y CB -0.485 38.039 38.460 0.107 0.000 0.976 131 Y HN 0.113 nan 8.280 nan 0.000 0.505 132 L N -0.207 121.107 121.223 0.152 0.000 2.056 132 L HA -0.190 4.074 4.340 -0.128 0.000 0.207 132 L C 2.361 179.154 176.870 -0.127 0.000 1.078 132 L CA 1.614 56.470 54.840 0.027 0.000 0.749 132 L CB -0.608 41.492 42.059 0.068 0.000 0.901 132 L HN 0.264 nan 8.230 nan 0.000 0.433 133 E N 0.196 120.292 120.200 -0.174 0.000 2.085 133 E HA -0.287 3.987 4.350 -0.128 0.000 0.194 133 E C 2.086 178.500 176.600 -0.310 0.000 0.994 133 E CA 1.328 57.579 56.400 -0.248 0.000 0.801 133 E CB -0.007 29.499 29.700 -0.324 0.000 0.743 133 E HN 0.179 nan 8.360 nan 0.000 0.453 134 K N 1.080 121.245 120.400 -0.393 0.000 2.057 134 K HA -0.057 4.186 4.320 -0.128 0.000 0.206 134 K C 1.865 178.278 176.600 -0.310 0.000 1.050 134 K CA 1.362 57.426 56.287 -0.371 0.000 0.935 134 K CB -0.399 31.884 32.500 -0.362 0.000 0.715 134 K HN 0.089 nan 8.250 nan 0.000 0.439 135 A N 0.578 123.185 122.820 -0.354 0.000 1.933 135 A HA -0.180 4.063 4.320 -0.128 0.000 0.218 135 A C 1.832 179.325 177.584 -0.151 0.000 1.175 135 A CA 2.065 53.935 52.037 -0.278 0.000 0.628 135 A CB -0.801 18.026 19.000 -0.289 0.000 0.814 135 A HN 0.575 nan 8.150 nan 0.000 0.444 136 N N -1.094 117.522 118.700 -0.139 0.000 2.409 136 N HA -0.076 4.587 4.740 -0.128 0.000 0.179 136 N C 1.758 177.214 175.510 -0.090 0.000 1.032 136 N CA 1.114 54.109 53.050 -0.091 0.000 0.898 136 N CB -0.042 38.395 38.487 -0.082 0.000 0.971 136 N HN 0.636 nan 8.380 nan 0.000 0.441 137 K N 1.724 122.035 120.400 -0.149 0.000 2.021 137 K HA -0.017 4.226 4.320 -0.128 0.000 0.205 137 K C 1.821 178.372 176.600 -0.082 0.000 1.047 137 K CA 0.899 57.075 56.287 -0.186 0.000 0.943 137 K CB -0.023 32.268 32.500 -0.347 0.000 0.725 137 K HN 0.226 nan 8.250 nan 0.000 0.439 138 I N -1.646 118.884 120.570 -0.067 0.000 3.444 138 I HA 0.091 4.185 4.170 -0.128 0.000 0.287 138 I C -0.286 175.892 176.117 0.103 0.000 1.302 138 I CA 0.093 61.464 61.300 0.118 0.000 1.368 138 I CB -0.259 37.771 38.000 0.050 0.000 1.048 138 I HN 0.024 nan 8.210 nan 0.000 0.487 139 K N 2.436 122.861 120.400 0.042 0.000 3.356 139 K HA -0.176 4.067 4.320 -0.128 0.000 0.270 139 K C 0.350 176.971 176.600 0.036 0.000 0.901 139 K CA 0.803 57.109 56.287 0.033 0.000 0.688 139 K CB -1.413 31.115 32.500 0.046 0.000 1.460 139 K HN 0.865 nan 8.250 nan 0.000 0.458 140 S N -0.761 114.951 115.700 0.021 0.000 2.584 140 S HA 0.221 4.614 4.470 -0.128 0.000 0.270 140 S C 0.900 175.524 174.600 0.041 0.000 1.346 140 S CA 0.196 58.416 58.200 0.034 0.000 1.018 140 S CB 1.367 64.573 63.200 0.011 0.000 0.899 140 S HN 0.407 nan 8.310 nan 0.000 0.542 141 E N 1.363 121.601 120.200 0.063 0.000 2.713 141 E HA 0.200 4.474 4.350 -0.128 0.000 0.201 141 E C 1.061 177.709 176.600 0.081 0.000 0.935 141 E CA -0.284 56.154 56.400 0.064 0.000 1.273 141 E CB -0.027 29.713 29.700 0.067 0.000 1.221 141 E HN 0.553 nan 8.360 nan 0.000 0.547 142 K N 0.858 121.324 120.400 0.110 0.000 2.399 142 K HA 0.117 4.360 4.320 -0.128 0.000 0.196 142 K C 0.042 176.746 176.600 0.173 0.000 1.103 142 K CA 0.543 56.911 56.287 0.136 0.000 0.986 142 K CB 1.002 33.590 32.500 0.148 0.000 0.952 142 K HN 0.157 nan 8.250 nan 0.000 0.541 143 T N -0.165 114.496 114.554 0.179 0.000 2.908 143 T HA 0.012 4.285 4.350 -0.128 0.000 0.301 143 T C -0.024 174.771 174.700 0.159 0.000 1.019 143 T CA -0.293 61.930 62.100 0.206 0.000 1.152 143 T CB 0.334 69.301 68.868 0.165 0.000 0.966 143 T HN 0.094 nan 8.240 nan 0.000 0.540 144 H N 1.817 120.934 119.070 0.079 0.000 2.551 144 H HA 0.611 5.090 4.556 -0.128 0.000 0.358 144 H C -0.133 175.216 175.328 0.035 0.000 1.151 144 H CA -0.709 55.367 56.048 0.048 0.000 1.374 144 H CB 0.584 30.372 29.762 0.043 0.000 1.473 144 H HN 0.645 nan 8.280 nan 0.000 0.574 145 I N 3.131 123.581 120.570 -0.200 0.000 2.498 145 I HA 0.209 4.303 4.170 -0.128 0.000 0.290 145 I C -0.878 175.275 176.117 0.060 0.000 1.032 145 I CA -0.409 60.847 61.300 -0.072 0.000 1.073 145 I CB 1.661 39.485 38.000 -0.294 0.000 1.251 145 I HN 0.616 nan 8.210 nan 0.000 0.426 146 H N 6.062 125.134 119.070 0.004 0.000 3.013 146 H HA 0.505 4.984 4.556 -0.128 0.000 0.326 146 H C -1.447 173.844 175.328 -0.061 0.000 0.973 146 H CA -0.766 55.257 56.048 -0.041 0.000 1.369 146 H CB 1.316 31.077 29.762 -0.002 0.000 1.598 146 H HN 0.378 nan 8.280 nan 0.000 0.518 147 I N 5.246 125.935 120.570 0.198 0.000 2.392 147 I HA 0.251 4.345 4.170 -0.128 0.000 0.295 147 I C -0.771 175.286 176.117 -0.100 0.000 0.985 147 I CA -0.026 61.332 61.300 0.096 0.000 1.221 147 I CB 0.791 38.917 38.000 0.209 0.000 1.366 147 I HN 0.422 nan 8.210 nan 0.000 0.467 148 F N 3.327 123.292 119.950 0.026 0.000 2.561 148 F HA 0.687 5.135 4.527 -0.131 0.000 0.321 148 F C 0.461 176.194 175.800 -0.111 0.000 1.065 148 F CA -0.401 57.572 58.000 -0.045 0.000 0.934 148 F CB 2.133 41.054 39.000 -0.132 0.000 1.215 148 F HN 0.499 nan 8.300 nan 0.000 0.471 149 S N 0.567 116.325 115.700 0.096 0.000 2.745 149 S HA 0.533 4.926 4.470 -0.128 0.000 0.306 149 S C -0.189 174.349 174.600 -0.103 0.000 1.137 149 S CA -0.587 57.635 58.200 0.037 0.000 0.900 149 S CB 1.001 64.272 63.200 0.119 0.000 1.176 149 S HN 0.447 nan 8.310 nan 0.000 0.520 150 F N 0.960 120.981 119.950 0.119 0.000 2.789 150 F HA 0.136 4.578 4.527 -0.142 0.000 0.300 150 F C 2.624 178.486 175.800 0.103 0.000 1.132 150 F CA 0.891 58.948 58.000 0.095 0.000 1.404 150 F CB 0.082 39.303 39.000 0.368 0.000 1.114 150 F HN 0.863 nan 8.300 nan 0.000 0.584 151 T N -4.413 110.309 114.554 0.280 0.000 3.051 151 T HA 0.404 4.677 4.350 -0.128 0.000 0.255 151 T C 1.852 176.765 174.700 0.354 0.000 1.085 151 T CA 0.808 63.126 62.100 0.363 0.000 1.109 151 T CB 0.444 69.475 68.868 0.271 0.000 0.921 151 T HN 0.317 nan 8.240 nan 0.000 0.488 152 G N 0.966 109.837 108.800 0.118 0.000 2.284 152 G HA2 -0.192 3.691 3.960 -0.128 0.000 0.201 152 G HA3 -0.192 3.691 3.960 -0.128 0.000 0.201 152 G C -0.124 174.847 174.900 0.118 0.000 0.998 152 G CA 0.025 45.196 45.100 0.118 0.000 0.651 152 G HN 0.805 nan 8.290 nan 0.000 0.489 153 E N 1.639 121.909 120.200 0.118 0.000 2.384 153 E HA 0.477 4.750 4.350 -0.128 0.000 0.266 153 E C 0.410 177.059 176.600 0.081 0.000 1.012 153 E CA 0.267 56.720 56.400 0.088 0.000 0.901 153 E CB 0.253 30.006 29.700 0.089 0.000 0.967 153 E HN 0.635 nan 8.360 nan 0.000 0.435 154 E N 4.086 124.319 120.200 0.056 0.000 2.416 154 E HA 0.536 4.809 4.350 -0.128 0.000 0.273 154 E C -1.068 175.576 176.600 0.073 0.000 0.935 154 E CA -1.084 55.344 56.400 0.047 0.000 0.784 154 E CB 1.727 31.452 29.700 0.042 0.000 1.301 154 E HN 0.454 nan 8.360 nan 0.000 0.454 155 M N 1.508 121.139 119.600 0.052 0.000 2.274 155 M HA 0.600 5.004 4.480 -0.128 0.000 0.272 155 M C -2.247 173.880 176.300 -0.288 0.000 1.053 155 M CA -0.273 54.968 55.300 -0.098 0.000 0.978 155 M CB 1.996 34.452 32.600 -0.241 0.000 1.836 155 M HN 0.843 nan 8.290 nan 0.000 0.484 156 A N 2.703 125.093 122.820 -0.716 0.000 2.380 156 A HA 0.839 5.082 4.320 -0.128 0.000 0.315 156 A C -0.401 176.776 177.584 -0.678 0.000 1.101 156 A CA -0.621 50.887 52.037 -0.880 0.000 0.771 156 A CB 1.359 19.366 19.000 -1.655 0.000 1.287 156 A HN 0.722 nan 8.150 nan 0.000 0.436 157 T N 2.226 116.447 114.554 -0.555 0.000 2.933 157 T HA 0.160 4.433 4.350 -0.128 0.000 0.306 157 T C 0.437 174.959 174.700 -0.297 0.000 1.045 157 T CA 0.920 62.754 62.100 -0.442 0.000 1.143 157 T CB -0.130 68.265 68.868 -0.789 0.000 1.003 157 T HN 0.699 nan 8.240 nan 0.000 0.540 158 K N 1.588 121.888 120.400 -0.166 0.000 2.971 158 K HA -0.290 3.953 4.320 -0.128 0.000 0.265 158 K C 0.974 177.527 176.600 -0.079 0.000 1.052 158 K CA 0.472 56.714 56.287 -0.076 0.000 0.780 158 K CB -2.056 30.449 32.500 0.008 0.000 1.214 158 K HN 1.064 nan 8.250 nan 0.000 0.478 159 A N -0.258 122.452 122.820 -0.184 0.000 3.132 159 A HA -0.248 3.995 4.320 -0.128 0.000 0.266 159 A C 0.296 177.853 177.584 -0.045 0.000 1.216 159 A CA 1.445 53.447 52.037 -0.058 0.000 0.985 159 A CB -1.213 17.845 19.000 0.097 0.000 1.102 159 A HN 0.578 nan 8.150 nan 0.000 0.833 160 D N -0.764 119.563 120.400 -0.122 0.000 2.402 160 D HA 0.430 4.994 4.640 -0.128 0.000 0.235 160 D C 0.429 176.650 176.300 -0.131 0.000 1.226 160 D CA -0.113 53.884 54.000 -0.005 0.000 0.918 160 D CB -0.205 40.640 40.800 0.076 0.000 1.043 160 D HN 0.403 nan 8.370 nan 0.000 0.506 161 Y N 2.525 122.825 120.300 -0.000 0.000 2.502 161 Y HA -0.018 4.456 4.550 -0.127 0.000 0.295 161 Y C 2.042 178.011 175.900 0.114 0.000 1.193 161 Y CA 0.242 58.322 58.100 -0.032 0.000 1.295 161 Y CB 0.023 38.460 38.460 -0.039 0.000 1.059 161 Y HN 0.427 nan 8.280 nan 0.000 0.514 162 T N -0.716 113.923 114.554 0.143 0.000 12.792 162 T HA -0.340 3.934 4.350 -0.128 0.000 0.419 162 T C 0.420 175.207 174.700 0.145 0.000 1.441 162 T CA 1.816 64.008 62.100 0.154 0.000 2.374 162 T CB -1.371 67.677 68.868 0.301 0.000 2.832 162 T HN 0.182 nan 8.240 nan 0.000 0.733 163 L N 3.518 124.814 121.223 0.122 0.000 2.399 163 L HA 0.423 4.687 4.340 -0.128 0.000 0.266 163 L C 1.109 178.017 176.870 0.064 0.000 1.114 163 L CA -0.928 53.927 54.840 0.025 0.000 0.804 163 L CB 0.341 42.304 42.059 -0.161 0.000 1.146 163 L HN 0.556 nan 8.230 nan 0.000 0.451 164 D N 0.862 121.282 120.400 0.033 0.000 2.414 164 D HA -0.005 4.558 4.640 -0.128 0.000 0.251 164 D C 0.533 176.850 176.300 0.028 0.000 1.252 164 D CA -0.408 53.612 54.000 0.033 0.000 0.999 164 D CB 0.986 41.797 40.800 0.018 0.000 1.093 164 D HN 0.438 nan 8.370 nan 0.000 0.515 165 E N 0.555 120.765 120.200 0.017 0.000 2.021 165 E HA -0.263 4.010 4.350 -0.128 0.000 0.200 165 E C 1.913 178.518 176.600 0.009 0.000 1.015 165 E CA 1.884 58.290 56.400 0.011 0.000 0.824 165 E CB -0.676 29.023 29.700 -0.002 0.000 0.762 165 E HN 0.790 nan 8.360 nan 0.000 0.454 166 E N 1.169 121.369 120.200 0.001 0.000 2.114 166 E HA -0.217 4.056 4.350 -0.128 0.000 0.199 166 E C 2.186 178.775 176.600 -0.018 0.000 1.008 166 E CA 1.831 58.228 56.400 -0.006 0.000 0.810 166 E CB -0.391 29.305 29.700 -0.007 0.000 0.739 166 E HN -0.003 nan 8.360 nan 0.000 0.456 167 S N 1.234 116.919 115.700 -0.026 0.000 2.351 167 S HA -0.154 4.239 4.470 -0.128 0.000 0.220 167 S C 1.969 176.524 174.600 -0.076 0.000 1.035 167 S CA 1.548 59.712 58.200 -0.060 0.000 1.031 167 S CB -0.327 62.827 63.200 -0.077 0.000 0.928 167 S HN 0.290 nan 8.310 nan 0.000 0.433 168 R N 1.211 121.699 120.500 -0.020 0.000 2.152 168 R HA 0.017 4.280 4.340 -0.128 0.000 0.232 168 R C 2.518 178.827 176.300 0.016 0.000 1.117 168 R CA 1.062 57.195 56.100 0.055 0.000 0.981 168 R CB -0.487 29.944 30.300 0.218 0.000 0.870 168 R HN 0.432 nan 8.270 nan 0.000 0.451 169 A N 1.088 123.911 122.820 0.005 0.000 1.933 169 A HA -0.169 4.074 4.320 -0.128 0.000 0.218 169 A C 2.066 179.627 177.584 -0.039 0.000 1.175 169 A CA 1.188 53.227 52.037 0.004 0.000 0.628 169 A CB -0.254 18.754 19.000 0.014 0.000 0.814 169 A HN 0.150 nan 8.150 nan 0.000 0.444 170 R N -0.259 120.201 120.500 -0.067 0.000 2.081 170 R HA -0.024 4.240 4.340 -0.128 0.000 0.235 170 R C 1.928 178.132 176.300 -0.159 0.000 1.131 170 R CA 1.631 57.678 56.100 -0.089 0.000 0.960 170 R CB -0.506 29.742 30.300 -0.086 0.000 0.856 170 R HN 0.615 nan 8.270 nan 0.000 0.436 171 I N 0.835 121.252 120.570 -0.254 0.000 2.163 171 I HA -0.332 3.762 4.170 -0.128 0.000 0.243 171 I C 1.893 177.760 176.117 -0.417 0.000 1.085 171 I CA 1.504 62.548 61.300 -0.427 0.000 1.347 171 I CB -0.278 37.221 38.000 -0.835 0.000 1.044 171 I HN 0.156 nan 8.210 nan 0.000 0.408 172 K N -0.023 120.175 120.400 -0.337 0.000 2.147 172 K HA -0.134 4.109 4.320 -0.128 0.000 0.205 172 K C 2.089 178.449 176.600 -0.401 0.000 1.049 172 K CA 1.626 57.680 56.287 -0.387 0.000 0.936 172 K CB -0.312 32.078 32.500 -0.183 0.000 0.722 172 K HN 0.305 nan 8.250 nan 0.000 0.446 173 T N 0.775 115.252 114.554 -0.128 0.000 2.770 173 T HA -0.105 4.168 4.350 -0.128 0.000 0.263 173 T C 1.814 176.501 174.700 -0.020 0.000 1.039 173 T CA 1.235 63.357 62.100 0.038 0.000 1.142 173 T CB -0.078 68.807 68.868 0.030 0.000 0.868 173 T HN 0.108 nan 8.240 nan 0.000 0.435 174 R N 1.164 121.598 120.500 -0.109 0.000 2.148 174 R HA 0.134 4.397 4.340 -0.128 0.000 0.227 174 R C 2.073 178.316 176.300 -0.095 0.000 1.103 174 R CA 1.226 57.267 56.100 -0.098 0.000 0.983 174 R CB -0.969 29.258 30.300 -0.121 0.000 0.874 174 R HN 0.397 nan 8.270 nan 0.000 0.451 175 L N -0.971 120.118 121.223 -0.224 0.000 2.044 175 L HA -0.046 4.217 4.340 -0.128 0.000 0.205 175 L C 2.166 179.037 176.870 0.000 0.000 1.075 175 L CA 1.344 56.021 54.840 -0.272 0.000 0.747 175 L CB -0.488 41.161 42.059 -0.683 0.000 0.903 175 L HN 0.140 nan 8.230 nan 0.000 0.435 176 F N 0.066 120.030 119.950 0.023 0.000 2.126 176 F HA -0.257 4.227 4.527 -0.071 0.000 0.299 176 F C 2.685 178.480 175.800 -0.008 0.000 1.096 176 F CA 1.444 59.453 58.000 0.014 0.000 1.255 176 F CB -0.621 38.363 39.000 -0.026 0.000 0.997 176 F HN 0.045 nan 8.300 nan 0.000 0.479 177 T N 0.847 115.502 114.554 0.168 0.000 2.684 177 T HA -0.191 4.083 4.350 -0.128 0.000 0.267 177 T C 1.959 176.703 174.700 0.073 0.000 1.036 177 T CA 1.470 63.615 62.100 0.075 0.000 1.148 177 T CB -0.468 68.412 68.868 0.020 0.000 0.863 177 T HN 0.185 nan 8.240 nan 0.000 0.436 178 I N 0.773 121.410 120.570 0.113 0.000 2.208 178 I HA -0.202 3.891 4.170 -0.128 0.000 0.245 178 I C 2.875 179.095 176.117 0.172 0.000 1.097 178 I CA 1.297 62.709 61.300 0.186 0.000 1.363 178 I CB -0.451 37.736 38.000 0.313 0.000 1.051 178 I HN 0.171 nan 8.210 nan 0.000 0.413 179 R N 1.659 122.241 120.500 0.136 0.000 2.088 179 R HA -0.263 4.000 4.340 -0.128 0.000 0.232 179 R C 2.339 178.486 176.300 -0.254 0.000 1.136 179 R CA 2.526 58.493 56.100 -0.222 0.000 0.926 179 R CB -0.456 29.558 30.300 -0.478 0.000 0.837 179 R HN 0.524 nan 8.270 nan 0.000 0.429 180 Q N -0.126 119.576 119.800 -0.162 0.000 2.170 180 Q HA -0.180 4.084 4.340 -0.128 0.000 0.203 180 Q C 1.765 177.730 176.000 -0.058 0.000 0.976 180 Q CA 1.681 57.405 55.803 -0.130 0.000 0.858 180 Q CB -0.213 28.473 28.738 -0.087 0.000 0.907 180 Q HN 0.339 nan 8.270 nan 0.000 0.433 181 E N 0.947 121.151 120.200 0.006 0.000 2.274 181 E HA -0.051 4.223 4.350 -0.128 0.000 0.194 181 E C 1.760 178.363 176.600 0.005 0.000 0.996 181 E CA 0.920 57.373 56.400 0.088 0.000 0.840 181 E CB -0.072 29.756 29.700 0.213 0.000 0.772 181 E HN 0.427 nan 8.360 nan 0.000 0.491 182 M N -0.751 118.740 119.600 -0.181 0.000 2.288 182 M HA 0.035 4.438 4.480 -0.128 0.000 0.266 182 M C 2.043 178.253 176.300 -0.150 0.000 1.072 182 M CA 1.185 56.208 55.300 -0.462 0.000 1.132 182 M CB -0.005 32.380 32.600 -0.358 0.000 1.386 182 M HN 0.265 nan 8.290 nan 0.000 0.432 183 A N 0.179 122.962 122.820 -0.062 0.000 1.855 183 A HA -0.175 4.068 4.320 -0.128 0.000 0.215 183 A C 2.180 179.757 177.584 -0.012 0.000 1.191 183 A CA 2.119 54.152 52.037 -0.007 0.000 0.613 183 A CB -1.133 17.819 19.000 -0.080 0.000 0.829 183 A HN 0.586 nan 8.150 nan 0.000 0.442 184 S N 0.360 116.047 115.700 -0.022 0.000 2.402 184 S HA -0.232 4.161 4.470 -0.128 0.000 0.233 184 S C 1.708 176.310 174.600 0.003 0.000 1.030 184 S CA 1.528 59.725 58.200 -0.005 0.000 1.003 184 S CB -0.532 62.671 63.200 0.004 0.000 0.813 184 S HN 0.636 nan 8.310 nan 0.000 0.477 185 R N 0.978 121.474 120.500 -0.008 0.000 2.310 185 R HA 0.279 4.542 4.340 -0.128 0.000 0.202 185 R C 1.532 177.825 176.300 -0.011 0.000 0.933 185 R CA 0.376 56.474 56.100 -0.002 0.000 1.054 185 R CB -0.399 29.902 30.300 0.001 0.000 0.985 185 R HN 0.605 nan 8.270 nan 0.000 0.489 186 G N 1.228 110.026 108.800 -0.004 0.000 2.153 186 G HA2 -0.229 3.655 3.960 -0.128 0.000 0.252 186 G HA3 -0.229 3.655 3.960 -0.128 0.000 0.252 186 G C 0.518 175.422 174.900 0.006 0.000 0.994 186 G CA -0.086 45.023 45.100 0.015 0.000 0.698 186 G HN 0.158 nan 8.290 nan 0.000 0.521 187 L N -0.873 120.330 121.223 -0.034 0.000 2.416 187 L HA 0.280 4.543 4.340 -0.128 0.000 0.216 187 L C 2.372 179.238 176.870 -0.007 0.000 1.098 187 L CA 0.741 55.540 54.840 -0.069 0.000 0.840 187 L CB -1.237 40.683 42.059 -0.232 0.000 0.981 187 L HN 0.582 nan 8.230 nan 0.000 0.462 188 W N 1.503 122.724 121.300 -0.131 0.000 2.315 188 W HA -0.337 4.300 4.660 -0.039 0.000 0.323 188 W C 1.958 178.478 176.519 0.001 0.000 1.233 188 W CA 2.132 59.440 57.345 -0.061 0.000 1.267 188 W CB -0.163 29.253 29.460 -0.074 0.000 1.160 188 W HN 0.285 nan 8.180 nan 0.000 0.474 189 D N -0.233 120.123 120.400 -0.073 0.000 2.157 189 D HA -0.265 4.298 4.640 -0.128 0.000 0.191 189 D C 2.463 178.623 176.300 -0.234 0.000 1.004 189 D CA 2.757 56.661 54.000 -0.161 0.000 0.854 189 D CB -0.386 40.402 40.800 -0.020 0.000 0.936 189 D HN 0.039 nan 8.370 nan 0.000 0.446 190 S N -1.702 113.907 115.700 -0.152 0.000 2.371 190 S HA -0.127 4.266 4.470 -0.128 0.000 0.224 190 S C 1.799 176.283 174.600 -0.194 0.000 1.029 190 S CA 0.601 58.722 58.200 -0.131 0.000 0.978 190 S CB -0.575 62.594 63.200 -0.053 0.000 0.833 190 S HN 0.379 nan 8.310 nan 0.000 0.466 191 F N 2.958 122.693 119.950 -0.357 0.000 2.126 191 F HA 0.020 4.464 4.527 -0.137 0.000 0.299 191 F C 2.432 177.883 175.800 -0.582 0.000 1.096 191 F CA 1.923 59.677 58.000 -0.409 0.000 1.255 191 F CB -0.506 38.246 39.000 -0.414 0.000 0.997 191 F HN 0.142 nan 8.300 nan 0.000 0.479 192 R N 0.563 120.443 120.500 -1.033 0.000 2.152 192 R HA -0.169 4.094 4.340 -0.128 0.000 0.232 192 R C 1.390 177.330 176.300 -0.600 0.000 1.117 192 R CA 1.785 57.221 56.100 -1.106 0.000 0.981 192 R CB -0.287 29.184 30.300 -1.382 0.000 0.870 192 R HN 0.623 nan 8.270 nan 0.000 0.451 193 Q N -0.854 118.677 119.800 -0.448 0.000 2.155 193 Q HA 0.118 4.381 4.340 -0.128 0.000 0.220 193 Q C 0.304 176.168 176.000 -0.226 0.000 0.819 193 Q CA 0.108 55.749 55.803 -0.271 0.000 1.032 193 Q CB 1.075 29.700 28.738 -0.190 0.000 1.151 193 Q HN 0.165 nan 8.270 nan 0.000 0.487 194 S N -0.723 114.805 115.700 -0.287 0.000 2.568 194 S HA 0.094 4.488 4.470 -0.128 0.000 0.232 194 S C 0.183 174.667 174.600 -0.193 0.000 0.975 194 S CA -0.513 57.566 58.200 -0.202 0.000 0.949 194 S CB 0.189 63.285 63.200 -0.173 0.000 0.829 194 S HN 0.426 nan 8.310 nan 0.000 0.479 195 E N 2.130 122.193 120.200 -0.228 0.000 2.217 195 E HA 0.216 4.489 4.350 -0.128 0.000 0.279 195 E C -0.087 176.466 176.600 -0.079 0.000 1.068 195 E CA -0.373 55.931 56.400 -0.159 0.000 0.882 195 E CB 0.584 30.187 29.700 -0.162 0.000 1.039 195 E HN 0.392 nan 8.360 nan 0.000 0.418 196 R N 2.626 123.093 120.500 -0.055 0.000 2.674 196 R HA 0.535 4.798 4.340 -0.128 0.000 0.266 196 R C 0.027 176.311 176.300 -0.027 0.000 1.016 196 R CA -0.344 55.732 56.100 -0.041 0.000 1.062 196 R CB 1.354 31.628 30.300 -0.044 0.000 1.142 196 R HN 0.556 nan 8.270 nan 0.000 0.517 197 G N 0.000 108.776 108.800 -0.040 0.000 5.446 197 G HA2 0.000 3.883 3.960 -0.128 0.000 0.244 197 G HA3 0.000 3.883 3.960 -0.128 0.000 0.244 197 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925