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 2iie_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASTKSELIE RLATQQSHIP AKTVEDAVKE MLEHMASTLA QGGSGGLTKA DATA SEQUENCE EMSEYLFDKL GLSKRDAKEL VELFFEEIRR ALENGEQVKL SGFGNFDLRD DATA SEQUENCE KNQRPGRNPK TGEDIPITAR RVVTFRPGQK LKSRVENAGG GERIEIRGFG DATA SEQUENCE SFSLHYRAPR TGRNPKTGDK VELEGKYVPH FKPGKELRDR ANIYGGSGHH DATA SEQUENCE HHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 A N 0.859 123.702 122.820 0.039 0.000 2.513 2 A HA 0.779 5.098 4.320 -0.001 0.000 0.296 2 A C -0.938 176.676 177.584 0.051 0.000 1.052 2 A CA -0.467 51.599 52.037 0.049 0.000 0.714 2 A CB 1.782 20.809 19.000 0.044 0.000 1.279 2 A HN 0.395 nan 8.150 nan 0.000 0.397 3 S N 1.028 116.767 115.700 0.065 0.000 2.501 3 S HA 0.841 5.310 4.470 -0.001 0.000 0.301 3 S C 0.258 174.907 174.600 0.082 0.000 1.096 3 S CA 0.384 58.624 58.200 0.066 0.000 1.063 3 S CB 1.098 64.337 63.200 0.065 0.000 1.042 3 S HN 1.787 nan 8.310 nan 0.000 0.494 4 T N 1.300 115.898 114.554 0.073 0.000 2.938 4 T HA 0.454 4.803 4.350 -0.001 0.000 0.285 4 T C 1.065 175.818 174.700 0.088 0.000 1.028 4 T CA -0.775 61.374 62.100 0.082 0.000 1.005 4 T CB 1.188 70.093 68.868 0.062 0.000 1.157 4 T HN 0.633 nan 8.240 nan 0.000 0.550 5 K N 0.226 120.684 120.400 0.096 0.000 2.032 5 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 5 K C 2.465 179.104 176.600 0.065 0.000 1.048 5 K CA 1.995 58.340 56.287 0.096 0.000 0.927 5 K CB -0.556 31.999 32.500 0.092 0.000 0.712 5 K HN 0.716 nan 8.250 nan 0.000 0.441 6 S N 0.379 116.108 115.700 0.049 0.000 2.383 6 S HA -0.139 4.330 4.470 -0.001 0.000 0.227 6 S C 1.674 176.293 174.600 0.032 0.000 1.026 6 S CA 1.177 59.396 58.200 0.033 0.000 0.981 6 S CB -0.265 62.951 63.200 0.026 0.000 0.818 6 S HN 0.384 nan 8.310 nan 0.000 0.472 7 E N 0.864 121.087 120.200 0.038 0.000 2.204 7 E HA 0.025 4.374 4.350 -0.001 0.000 0.194 7 E C 2.015 178.636 176.600 0.036 0.000 0.989 7 E CA 0.930 57.350 56.400 0.034 0.000 0.824 7 E CB -0.251 29.471 29.700 0.037 0.000 0.756 7 E HN 0.567 nan 8.360 nan 0.000 0.477 8 L N 0.612 121.864 121.223 0.047 0.000 2.095 8 L HA -0.049 4.291 4.340 -0.001 0.000 0.204 8 L C 2.099 178.998 176.870 0.047 0.000 1.080 8 L CA 0.948 55.818 54.840 0.050 0.000 0.759 8 L CB 0.065 42.168 42.059 0.073 0.000 0.914 8 L HN 0.058 nan 8.230 nan 0.000 0.439 9 I N -0.202 120.393 120.570 0.042 0.000 2.493 9 I HA -0.240 3.929 4.170 -0.001 0.000 0.254 9 I C 2.448 178.572 176.117 0.013 0.000 1.160 9 I CA 1.209 62.522 61.300 0.022 0.000 1.445 9 I CB -0.330 37.673 38.000 0.005 0.000 1.086 9 I HN 0.437 nan 8.210 nan 0.000 0.433 10 E N 1.596 121.806 120.200 0.016 0.000 2.072 10 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 10 E C 2.328 178.937 176.600 0.014 0.000 0.985 10 E CA 0.982 57.389 56.400 0.012 0.000 0.801 10 E CB 0.122 29.830 29.700 0.014 0.000 0.750 10 E HN 0.433 nan 8.360 nan 0.000 0.452 11 R N 0.085 120.596 120.500 0.019 0.000 2.115 11 R HA -0.025 4.314 4.340 -0.001 0.000 0.226 11 R C 2.549 178.862 176.300 0.021 0.000 1.100 11 R CA 0.778 56.889 56.100 0.019 0.000 0.980 11 R CB -0.177 30.135 30.300 0.020 0.000 0.875 11 R HN 0.271 nan 8.270 nan 0.000 0.445 12 L N 0.217 121.454 121.223 0.023 0.000 2.217 12 L HA -0.044 4.295 4.340 -0.001 0.000 0.211 12 L C 2.585 179.465 176.870 0.017 0.000 1.107 12 L CA 0.746 55.601 54.840 0.026 0.000 0.783 12 L CB -0.437 41.641 42.059 0.032 0.000 0.919 12 L HN 0.211 nan 8.230 nan 0.000 0.442 13 A N 0.048 122.872 122.820 0.007 0.000 1.872 13 A HA -0.172 4.147 4.320 -0.001 0.000 0.214 13 A C 2.192 179.781 177.584 0.007 0.000 1.187 13 A CA 1.902 53.937 52.037 -0.003 0.000 0.614 13 A CB -0.839 18.156 19.000 -0.009 0.000 0.826 13 A HN 0.441 nan 8.150 nan 0.000 0.442 14 T N -2.903 111.659 114.554 0.013 0.000 3.380 14 T HA 0.227 4.576 4.350 -0.001 0.000 0.250 14 T C 0.794 175.510 174.700 0.027 0.000 1.082 14 T CA 0.730 62.840 62.100 0.017 0.000 0.968 14 T CB -0.133 68.744 68.868 0.014 0.000 1.027 14 T HN 0.573 nan 8.240 nan 0.000 0.575 15 Q N -0.617 119.205 119.800 0.036 0.000 2.081 15 Q HA 0.218 4.557 4.340 -0.001 0.000 0.220 15 Q C 0.219 176.269 176.000 0.084 0.000 0.775 15 Q CA -0.146 55.687 55.803 0.049 0.000 0.983 15 Q CB 0.925 29.687 28.738 0.040 0.000 1.188 15 Q HN 0.342 nan 8.270 nan 0.000 0.458 16 Q N 0.099 119.951 119.800 0.086 0.000 2.333 16 Q HA 0.155 4.494 4.340 -0.001 0.000 0.365 16 Q C 0.726 176.765 176.000 0.065 0.000 0.882 16 Q CA 0.090 55.973 55.803 0.134 0.000 1.124 16 Q CB 1.342 30.105 28.738 0.042 0.000 1.345 16 Q HN 0.290 nan 8.270 nan 0.000 0.409 17 S N -0.057 115.709 115.700 0.112 0.000 2.400 17 S HA -0.200 4.269 4.470 -0.001 0.000 0.232 17 S C 1.556 176.189 174.600 0.055 0.000 1.025 17 S CA 1.559 59.795 58.200 0.061 0.000 0.993 17 S CB -0.586 62.653 63.200 0.064 0.000 0.808 17 S HN 0.639 nan 8.310 nan 0.000 0.478 18 H N 1.162 120.230 119.070 -0.003 0.000 2.567 18 H HA 0.361 4.916 4.556 -0.002 0.000 0.276 18 H C 0.283 175.607 175.328 -0.006 0.000 1.016 18 H CA 0.104 56.151 56.048 -0.003 0.000 1.186 18 H CB -0.559 29.203 29.762 -0.000 0.000 1.351 18 H HN 0.445 nan 8.280 nan 0.000 0.605 19 I N 3.065 123.376 120.570 -0.433 0.000 2.533 19 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 19 I C -2.475 173.535 176.117 -0.179 0.000 1.056 19 I CA -2.460 58.616 61.300 -0.374 0.000 1.057 19 I CB 2.781 40.494 38.000 -0.479 0.000 1.240 19 I HN -0.104 nan 8.210 nan 0.000 0.423 20 P HA 0.011 nan 4.420 nan 0.000 0.263 20 P C 0.584 177.838 177.300 -0.078 0.000 1.195 20 P CA 0.093 63.144 63.100 -0.083 0.000 0.762 20 P CB 1.275 32.932 31.700 -0.072 0.000 0.799 21 A N 5.008 127.794 122.820 -0.058 0.000 1.896 21 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 21 A C 2.186 179.738 177.584 -0.053 0.000 1.206 21 A CA 2.560 54.567 52.037 -0.049 0.000 0.647 21 A CB -1.189 17.792 19.000 -0.033 0.000 0.828 21 A HN 0.497 nan 8.150 nan 0.000 0.455 22 K N -0.760 119.609 120.400 -0.051 0.000 2.218 22 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 22 K C 1.844 178.405 176.600 -0.066 0.000 1.046 22 K CA 2.212 58.467 56.287 -0.052 0.000 0.933 22 K CB -0.609 31.863 32.500 -0.048 0.000 0.728 22 K HN 0.525 nan 8.250 nan 0.000 0.454 23 T N -0.670 113.837 114.554 -0.077 0.000 2.937 23 T HA -0.010 4.339 4.350 -0.001 0.000 0.260 23 T C 1.719 176.361 174.700 -0.097 0.000 1.051 23 T CA 0.954 62.999 62.100 -0.092 0.000 1.141 23 T CB -0.067 68.740 68.868 -0.103 0.000 0.879 23 T HN -0.057 nan 8.240 nan 0.000 0.459 24 V N 1.753 121.613 119.914 -0.090 0.000 2.407 24 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 24 V C 2.531 178.576 176.094 -0.083 0.000 1.055 24 V CA 1.890 64.140 62.300 -0.084 0.000 1.049 24 V CB -0.459 31.325 31.823 -0.065 0.000 0.662 24 V HN 0.566 nan 8.190 nan 0.000 0.455 25 E N -0.201 119.956 120.200 -0.071 0.000 2.046 25 E HA -0.226 4.123 4.350 -0.001 0.000 0.190 25 E C 1.860 178.410 176.600 -0.083 0.000 0.982 25 E CA 1.280 57.641 56.400 -0.066 0.000 0.800 25 E CB -0.090 29.582 29.700 -0.047 0.000 0.756 25 E HN 0.555 nan 8.360 nan 0.000 0.449 26 D N 0.601 120.950 120.400 -0.084 0.000 2.149 26 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 26 D C 1.804 178.034 176.300 -0.117 0.000 0.990 26 D CA 1.236 55.182 54.000 -0.091 0.000 0.839 26 D CB -0.234 40.511 40.800 -0.092 0.000 0.948 26 D HN 0.310 nan 8.370 nan 0.000 0.460 27 A N 0.777 123.518 122.820 -0.132 0.000 1.851 27 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 27 A C 2.597 180.044 177.584 -0.229 0.000 1.195 27 A CA 1.546 53.486 52.037 -0.163 0.000 0.622 27 A CB -0.979 17.932 19.000 -0.149 0.000 0.831 27 A HN 0.131 nan 8.150 nan 0.000 0.444 28 V N 0.453 120.207 119.914 -0.266 0.000 2.282 28 V HA -0.348 3.771 4.120 -0.001 0.000 0.249 28 V C 2.494 178.385 176.094 -0.338 0.000 1.057 28 V CA 2.577 64.626 62.300 -0.418 0.000 1.032 28 V CB -0.778 30.878 31.823 -0.278 0.000 0.645 28 V HN 0.582 nan 8.190 nan 0.000 0.447 29 K N -0.726 119.563 120.400 -0.186 0.000 2.147 29 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 29 K C 2.183 178.728 176.600 -0.092 0.000 1.049 29 K CA 1.154 57.370 56.287 -0.118 0.000 0.936 29 K CB -0.166 32.293 32.500 -0.068 0.000 0.722 29 K HN 0.393 nan 8.250 nan 0.000 0.446 30 E N 0.744 120.892 120.200 -0.087 0.000 2.107 30 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 30 E C 2.001 178.639 176.600 0.064 0.000 0.982 30 E CA 1.059 57.471 56.400 0.021 0.000 0.809 30 E CB -0.037 29.646 29.700 -0.029 0.000 0.756 30 E HN 0.344 nan 8.360 nan 0.000 0.459 31 M N 0.156 119.687 119.600 -0.116 0.000 2.067 31 M HA -0.153 4.326 4.480 -0.001 0.000 0.260 31 M C 2.466 178.633 176.300 -0.221 0.000 1.069 31 M CA 1.388 56.576 55.300 -0.187 0.000 1.117 31 M CB -0.508 31.739 32.600 -0.589 0.000 1.334 31 M HN 0.060 nan 8.290 nan 0.000 0.407 32 L N -0.177 120.848 121.223 -0.329 0.000 2.131 32 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 32 L C 2.536 179.324 176.870 -0.138 0.000 1.092 32 L CA 1.037 55.673 54.840 -0.340 0.000 0.759 32 L CB -0.596 41.290 42.059 -0.288 0.000 0.903 32 L HN 0.305 nan 8.230 nan 0.000 0.435 33 E N -0.363 119.814 120.200 -0.038 0.000 2.076 33 E HA -0.235 4.114 4.350 -0.001 0.000 0.190 33 E C 2.070 178.700 176.600 0.050 0.000 0.979 33 E CA 1.390 57.811 56.400 0.034 0.000 0.807 33 E CB -0.209 29.523 29.700 0.054 0.000 0.761 33 E HN 0.490 nan 8.360 nan 0.000 0.454 34 H N -0.758 118.251 119.070 -0.102 0.000 2.353 34 H HA -0.077 4.478 4.556 -0.001 0.000 0.300 34 H C 2.032 177.279 175.328 -0.136 0.000 1.090 34 H CA 1.515 57.431 56.048 -0.221 0.000 1.327 34 H CB 0.084 29.696 29.762 -0.251 0.000 1.383 34 H HN 0.205 nan 8.280 nan 0.000 0.508 35 M N 0.073 119.615 119.600 -0.096 0.000 2.086 35 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 35 M C 2.832 179.142 176.300 0.016 0.000 1.067 35 M CA 1.482 56.697 55.300 -0.141 0.000 1.116 35 M CB -0.108 32.329 32.600 -0.271 0.000 1.348 35 M HN 0.398 nan 8.290 nan 0.000 0.407 36 A N -0.668 122.226 122.820 0.124 0.000 1.877 36 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 36 A C 2.234 179.872 177.584 0.090 0.000 1.186 36 A CA 2.224 54.378 52.037 0.195 0.000 0.620 36 A CB -1.080 18.055 19.000 0.224 0.000 0.822 36 A HN 0.476 nan 8.150 nan 0.000 0.443 37 S N -0.779 114.955 115.700 0.057 0.000 2.365 37 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 37 S C 2.080 176.693 174.600 0.022 0.000 1.039 37 S CA 2.471 60.692 58.200 0.035 0.000 1.033 37 S CB -0.753 62.460 63.200 0.022 0.000 0.887 37 S HN 0.645 nan 8.310 nan 0.000 0.447 38 T N 2.802 117.355 114.554 -0.002 0.000 2.652 38 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 38 T C 1.775 176.477 174.700 0.004 0.000 1.039 38 T CA 1.720 63.807 62.100 -0.021 0.000 1.153 38 T CB -0.520 68.297 68.868 -0.084 0.000 0.863 38 T HN 0.352 nan 8.240 nan 0.000 0.428 39 L N 0.375 121.613 121.223 0.025 0.000 2.141 39 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 39 L C 2.932 179.826 176.870 0.040 0.000 1.094 39 L CA 0.974 55.841 54.840 0.045 0.000 0.763 39 L CB -0.568 41.536 42.059 0.075 0.000 0.908 39 L HN 0.269 nan 8.230 nan 0.000 0.437 40 A N -0.240 122.606 122.820 0.043 0.000 1.861 40 A HA -0.132 4.187 4.320 -0.001 0.000 0.212 40 A C 2.098 179.702 177.584 0.033 0.000 1.199 40 A CA 1.162 53.225 52.037 0.045 0.000 0.613 40 A CB -0.127 18.902 19.000 0.049 0.000 0.846 40 A HN 0.475 nan 8.150 nan 0.000 0.446 41 Q N -2.328 117.486 119.800 0.024 0.000 2.431 41 Q HA 0.388 4.727 4.340 -0.001 0.000 0.244 41 Q C 1.413 177.417 176.000 0.007 0.000 0.880 41 Q CA 0.399 56.212 55.803 0.018 0.000 0.954 41 Q CB 0.367 29.117 28.738 0.019 0.000 1.105 41 Q HN 0.717 nan 8.270 nan 0.000 0.558 42 G N 0.876 109.679 108.800 0.005 0.000 2.687 42 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.303 42 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.303 42 G C 0.970 175.873 174.900 0.005 0.000 1.209 42 G CA 0.927 46.026 45.100 -0.001 0.000 0.968 42 G HN 1.044 nan 8.290 nan 0.000 0.549 43 G N -1.961 106.841 108.800 0.004 0.000 2.708 43 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.229 43 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.229 43 G C 1.202 176.109 174.900 0.012 0.000 1.236 43 G CA 1.452 46.557 45.100 0.008 0.000 0.749 43 G HN 2.083 nan 8.290 nan 0.000 0.515 44 S N 2.031 117.741 115.700 0.017 0.000 2.526 44 S HA 0.536 5.005 4.470 -0.001 0.000 0.247 44 S C 1.173 175.784 174.600 0.020 0.000 1.076 44 S CA 0.995 59.211 58.200 0.025 0.000 1.105 44 S CB -0.058 63.170 63.200 0.046 0.000 0.793 44 S HN 2.144 nan 8.310 nan 0.000 0.458 45 G N 1.306 110.112 108.800 0.011 0.000 2.682 45 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.256 45 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.256 45 G C 0.282 175.186 174.900 0.006 0.000 1.333 45 G CA -0.679 44.426 45.100 0.008 0.000 0.904 45 G HN 0.835 nan 8.290 nan 0.000 0.569 46 G N -1.190 107.615 108.800 0.009 0.000 2.391 46 G HA2 0.519 4.478 3.960 -0.001 0.000 0.234 46 G HA3 0.519 4.478 3.960 -0.001 0.000 0.234 46 G C 0.082 174.983 174.900 0.001 0.000 1.284 46 G CA 0.578 45.685 45.100 0.011 0.000 0.873 46 G HN 1.424 nan 8.290 nan 0.000 0.549 47 L N 2.023 123.239 121.223 -0.012 0.000 2.334 47 L HA 0.775 5.114 4.340 -0.001 0.000 0.277 47 L C 0.788 177.651 176.870 -0.012 0.000 1.075 47 L CA -0.013 54.795 54.840 -0.053 0.000 0.804 47 L CB 1.856 43.833 42.059 -0.136 0.000 1.174 47 L HN 0.851 nan 8.230 nan 0.000 0.438 48 T N -0.203 114.349 114.554 -0.004 0.000 2.841 48 T HA 0.358 4.707 4.350 -0.001 0.000 0.296 48 T C 0.742 175.470 174.700 0.047 0.000 1.166 48 T CA -0.729 61.382 62.100 0.018 0.000 1.007 48 T CB 1.179 70.061 68.868 0.023 0.000 1.253 48 T HN 0.566 nan 8.240 nan 0.000 0.511 49 K N 0.114 120.545 120.400 0.052 0.000 2.074 49 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 49 K C 2.447 179.113 176.600 0.110 0.000 1.048 49 K CA 1.795 58.145 56.287 0.105 0.000 0.926 49 K CB -0.683 31.869 32.500 0.086 0.000 0.713 49 K HN 0.679 nan 8.250 nan 0.000 0.444 50 A N 1.262 124.130 122.820 0.079 0.000 1.902 50 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 50 A C 1.808 179.456 177.584 0.105 0.000 1.181 50 A CA 1.550 53.632 52.037 0.074 0.000 0.623 50 A CB -0.354 18.675 19.000 0.047 0.000 0.818 50 A HN 0.322 nan 8.150 nan 0.000 0.443 51 E N -0.527 119.744 120.200 0.119 0.000 2.150 51 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 51 E C 2.013 178.812 176.600 0.332 0.000 0.985 51 E CA 1.195 57.706 56.400 0.186 0.000 0.814 51 E CB -0.307 29.481 29.700 0.146 0.000 0.752 51 E HN 0.680 nan 8.360 nan 0.000 0.466 52 M N 0.505 120.270 119.600 0.274 0.000 2.229 52 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 52 M C 2.364 178.836 176.300 0.286 0.000 1.063 52 M CA 0.995 56.514 55.300 0.366 0.000 1.114 52 M CB 0.018 32.760 32.600 0.236 0.000 1.387 52 M HN -0.037 nan 8.290 nan 0.000 0.420 53 S N 0.068 115.884 115.700 0.193 0.000 2.345 53 S HA -0.137 4.332 4.470 -0.001 0.000 0.219 53 S C 1.725 176.414 174.600 0.148 0.000 1.031 53 S CA 1.307 59.590 58.200 0.138 0.000 0.984 53 S CB -0.236 63.023 63.200 0.100 0.000 0.874 53 S HN 0.387 nan 8.310 nan 0.000 0.451 54 E N 0.902 121.187 120.200 0.142 0.000 2.097 54 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 54 E C 1.765 178.489 176.600 0.207 0.000 1.000 54 E CA 1.452 57.934 56.400 0.135 0.000 0.804 54 E CB -0.511 29.253 29.700 0.107 0.000 0.740 54 E HN 0.588 nan 8.360 nan 0.000 0.454 55 Y N 0.613 120.951 120.300 0.062 0.000 2.181 55 Y HA -0.121 4.428 4.550 -0.001 0.000 0.288 55 Y C 1.826 177.712 175.900 -0.024 0.000 1.146 55 Y CA 1.769 59.839 58.100 -0.051 0.000 1.164 55 Y CB -0.293 37.993 38.460 -0.290 0.000 0.982 55 Y HN 0.085 nan 8.280 nan 0.000 0.515 56 L N -1.348 119.789 121.223 -0.144 0.000 2.201 56 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 56 L C 2.251 179.037 176.870 -0.140 0.000 1.105 56 L CA 1.161 55.864 54.840 -0.229 0.000 0.775 56 L CB -0.780 41.232 42.059 -0.078 0.000 0.913 56 L HN 0.255 nan 8.230 nan 0.000 0.440 57 F N 1.589 121.452 119.950 -0.143 0.000 2.022 57 F HA -0.205 4.321 4.527 -0.002 0.000 0.293 57 F C 2.047 177.770 175.800 -0.128 0.000 1.142 57 F CA 1.896 59.836 58.000 -0.100 0.000 1.177 57 F CB -0.268 38.704 39.000 -0.047 0.000 0.982 57 F HN 0.037 nan 8.300 nan 0.000 0.473 58 D N 0.494 120.918 120.400 0.040 0.000 2.156 58 D HA -0.256 4.383 4.640 -0.001 0.000 0.190 58 D C 2.132 178.285 176.300 -0.245 0.000 0.998 58 D CA 2.101 56.054 54.000 -0.077 0.000 0.842 58 D CB -0.461 40.362 40.800 0.039 0.000 0.974 58 D HN 0.106 nan 8.370 nan 0.000 0.447 59 K N 0.097 120.282 120.400 -0.359 0.000 2.002 59 K HA 0.010 4.329 4.320 -0.001 0.000 0.209 59 K C 1.845 178.254 176.600 -0.319 0.000 1.048 59 K CA 1.099 57.142 56.287 -0.406 0.000 0.930 59 K CB -0.262 31.764 32.500 -0.790 0.000 0.714 59 K HN 0.150 nan 8.250 nan 0.000 0.438 60 L N -1.138 119.890 121.223 -0.326 0.000 2.585 60 L HA 0.257 4.596 4.340 -0.001 0.000 0.226 60 L C 0.787 177.510 176.870 -0.245 0.000 1.113 60 L CA 0.250 54.943 54.840 -0.246 0.000 0.876 60 L CB 0.008 41.939 42.059 -0.213 0.000 1.072 60 L HN 0.535 nan 8.230 nan 0.000 0.468 61 G N 1.618 110.215 108.800 -0.338 0.000 2.246 61 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.273 61 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.273 61 G C -0.055 174.655 174.900 -0.317 0.000 1.055 61 G CA 0.064 44.912 45.100 -0.420 0.000 0.851 61 G HN 0.239 nan 8.290 nan 0.000 0.500 62 L N 0.902 121.984 121.223 -0.235 0.000 2.360 62 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 62 L C 1.439 178.364 176.870 0.091 0.000 1.057 62 L CA -0.357 54.440 54.840 -0.073 0.000 0.803 62 L CB 1.322 43.357 42.059 -0.041 0.000 1.207 62 L HN 0.480 nan 8.230 nan 0.000 0.445 63 S N 1.634 117.406 115.700 0.120 0.000 2.558 63 S HA 0.025 4.494 4.470 -0.001 0.000 0.288 63 S C 0.745 175.492 174.600 0.245 0.000 1.318 63 S CA -0.455 57.876 58.200 0.219 0.000 1.056 63 S CB 0.727 64.005 63.200 0.130 0.000 0.853 63 S HN 0.616 nan 8.310 nan 0.000 0.505 64 K N 1.283 121.819 120.400 0.227 0.000 2.281 64 K HA -0.121 4.198 4.320 -0.001 0.000 0.203 64 K C 2.251 178.882 176.600 0.051 0.000 1.046 64 K CA 1.019 57.340 56.287 0.058 0.000 0.938 64 K CB -0.131 32.263 32.500 -0.177 0.000 0.737 64 K HN 0.603 nan 8.250 nan 0.000 0.458 65 R N 1.009 121.547 120.500 0.064 0.000 2.093 65 R HA -0.106 4.233 4.340 -0.001 0.000 0.224 65 R C 0.935 177.284 176.300 0.081 0.000 1.101 65 R CA 1.419 57.553 56.100 0.056 0.000 0.979 65 R CB 0.159 30.488 30.300 0.049 0.000 0.877 65 R HN 0.103 nan 8.270 nan 0.000 0.441 66 D N 0.228 120.692 120.400 0.108 0.000 2.162 66 D HA -0.007 4.632 4.640 -0.001 0.000 0.203 66 D C 1.644 177.998 176.300 0.090 0.000 0.967 66 D CA 1.176 55.256 54.000 0.133 0.000 0.840 66 D CB -0.084 40.794 40.800 0.130 0.000 0.972 66 D HN 0.272 nan 8.370 nan 0.000 0.482 67 A N 1.096 123.964 122.820 0.080 0.000 1.933 67 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 67 A C 2.037 179.662 177.584 0.069 0.000 1.175 67 A CA 2.090 54.165 52.037 0.063 0.000 0.628 67 A CB -0.376 18.676 19.000 0.086 0.000 0.814 67 A HN 0.187 nan 8.150 nan 0.000 0.444 68 K N 0.523 120.967 120.400 0.074 0.000 2.062 68 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 68 K C 1.816 178.465 176.600 0.081 0.000 1.051 68 K CA 2.026 58.358 56.287 0.076 0.000 0.941 68 K CB -0.459 32.076 32.500 0.058 0.000 0.719 68 K HN 0.504 nan 8.250 nan 0.000 0.440 69 E N 0.144 120.391 120.200 0.078 0.000 2.106 69 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 69 E C 1.987 178.638 176.600 0.085 0.000 0.984 69 E CA 0.940 57.387 56.400 0.079 0.000 0.806 69 E CB -0.050 29.700 29.700 0.083 0.000 0.750 69 E HN 0.397 nan 8.360 nan 0.000 0.458 70 L N 0.235 121.504 121.223 0.077 0.000 2.027 70 L HA -0.172 4.167 4.340 -0.001 0.000 0.206 70 L C 2.496 179.398 176.870 0.053 0.000 1.074 70 L CA 0.847 55.718 54.840 0.051 0.000 0.745 70 L CB -0.215 41.850 42.059 0.009 0.000 0.898 70 L HN 0.105 nan 8.230 nan 0.000 0.433 71 V N -0.328 119.623 119.914 0.063 0.000 2.287 71 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 71 V C 2.576 178.799 176.094 0.214 0.000 1.053 71 V CA 1.821 64.184 62.300 0.105 0.000 1.027 71 V CB -0.537 31.387 31.823 0.168 0.000 0.646 71 V HN 0.465 nan 8.190 nan 0.000 0.447 72 E N -0.164 120.153 120.200 0.195 0.000 2.051 72 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 72 E C 2.221 178.907 176.600 0.143 0.000 0.991 72 E CA 1.252 57.773 56.400 0.200 0.000 0.799 72 E CB -0.253 29.524 29.700 0.129 0.000 0.748 72 E HN 0.529 nan 8.360 nan 0.000 0.449 73 L N 0.267 121.548 121.223 0.096 0.000 2.093 73 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 73 L C 2.477 179.360 176.870 0.022 0.000 1.085 73 L CA 0.947 55.824 54.840 0.060 0.000 0.755 73 L CB -0.340 41.755 42.059 0.060 0.000 0.904 73 L HN 0.123 nan 8.230 nan 0.000 0.435 74 F N 0.711 120.553 119.950 -0.181 0.000 2.065 74 F HA -0.308 4.218 4.527 -0.001 0.000 0.298 74 F C 1.924 177.475 175.800 -0.416 0.000 1.112 74 F CA 1.843 59.630 58.000 -0.356 0.000 1.212 74 F CB -0.710 37.945 39.000 -0.575 0.000 0.975 74 F HN -0.020 nan 8.300 nan 0.000 0.476 75 F N 0.637 120.275 119.950 -0.521 0.000 2.325 75 F HA -0.012 4.514 4.527 -0.002 0.000 0.299 75 F C 2.418 178.035 175.800 -0.304 0.000 1.090 75 F CA 1.218 58.758 58.000 -0.767 0.000 1.392 75 F CB -1.032 37.525 39.000 -0.739 0.000 1.053 75 F HN 0.082 nan 8.300 nan 0.000 0.521 76 E N 0.779 120.985 120.200 0.010 0.000 2.072 76 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 76 E C 1.998 178.600 176.600 0.003 0.000 0.985 76 E CA 1.452 57.880 56.400 0.046 0.000 0.801 76 E CB -0.261 29.469 29.700 0.050 0.000 0.750 76 E HN 0.167 nan 8.360 nan 0.000 0.452 77 E N 0.248 120.416 120.200 -0.053 0.000 2.110 77 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 77 E C 2.292 178.853 176.600 -0.064 0.000 0.988 77 E CA 1.066 57.436 56.400 -0.050 0.000 0.804 77 E CB -0.254 29.415 29.700 -0.052 0.000 0.745 77 E HN 0.443 nan 8.360 nan 0.000 0.458 78 I N 0.477 120.964 120.570 -0.137 0.000 2.179 78 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 78 I C 2.634 178.746 176.117 -0.009 0.000 1.088 78 I CA 1.019 62.257 61.300 -0.103 0.000 1.357 78 I CB -0.233 37.654 38.000 -0.189 0.000 1.051 78 I HN 0.007 nan 8.210 nan 0.000 0.409 79 R N 0.520 121.060 120.500 0.067 0.000 2.091 79 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 79 R C 2.474 178.787 176.300 0.021 0.000 1.136 79 R CA 1.389 57.520 56.100 0.052 0.000 0.959 79 R CB -0.286 30.073 30.300 0.098 0.000 0.856 79 R HN 0.347 nan 8.270 nan 0.000 0.437 80 R N 0.005 120.517 120.500 0.020 0.000 2.096 80 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 80 R C 2.299 178.607 176.300 0.013 0.000 1.127 80 R CA 1.389 57.498 56.100 0.015 0.000 0.968 80 R CB -0.298 30.010 30.300 0.013 0.000 0.861 80 R HN 0.216 nan 8.270 nan 0.000 0.440 81 A N 1.094 123.921 122.820 0.011 0.000 1.873 81 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 81 A C 2.156 179.756 177.584 0.026 0.000 1.186 81 A CA 1.086 53.135 52.037 0.020 0.000 0.616 81 A CB -0.513 18.502 19.000 0.025 0.000 0.823 81 A HN 0.156 nan 8.150 nan 0.000 0.442 82 L N -0.145 121.091 121.223 0.021 0.000 2.017 82 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 82 L C 2.727 179.611 176.870 0.024 0.000 1.073 82 L CA 1.885 56.742 54.840 0.028 0.000 0.745 82 L CB -0.700 41.365 42.059 0.010 0.000 0.894 82 L HN 0.728 nan 8.230 nan 0.000 0.432 83 E N 0.142 120.351 120.200 0.015 0.000 2.160 83 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 83 E C 1.321 177.927 176.600 0.009 0.000 0.991 83 E CA 1.442 57.849 56.400 0.012 0.000 0.810 83 E CB -0.223 29.484 29.700 0.011 0.000 0.742 83 E HN 0.469 nan 8.360 nan 0.000 0.466 84 N N 0.281 118.988 118.700 0.012 0.000 2.449 84 N HA 0.028 4.767 4.740 -0.001 0.000 0.191 84 N C 0.824 176.342 175.510 0.013 0.000 1.161 84 N CA 0.982 54.038 53.050 0.009 0.000 0.863 84 N CB 0.850 39.344 38.487 0.012 0.000 0.980 84 N HN 0.479 nan 8.380 nan 0.000 0.458 85 G N 0.542 109.354 108.800 0.020 0.000 2.157 85 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.248 85 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.248 85 G C -0.110 174.811 174.900 0.036 0.000 0.979 85 G CA -0.193 44.923 45.100 0.026 0.000 0.650 85 G HN 0.371 nan 8.290 nan 0.000 0.529 86 E N 0.376 120.599 120.200 0.038 0.000 2.249 86 E HA 0.327 4.677 4.350 -0.001 0.000 0.280 86 E C 0.359 177.000 176.600 0.068 0.000 1.016 86 E CA -0.504 55.925 56.400 0.047 0.000 0.830 86 E CB 1.020 30.745 29.700 0.042 0.000 1.081 86 E HN 0.457 nan 8.360 nan 0.000 0.395 87 Q N 2.465 122.310 119.800 0.074 0.000 2.288 87 Q HA 0.219 4.558 4.340 -0.001 0.000 0.254 87 Q C -1.161 174.914 176.000 0.124 0.000 0.932 87 Q CA -0.401 55.462 55.803 0.101 0.000 0.902 87 Q CB 1.001 29.787 28.738 0.080 0.000 1.203 87 Q HN 0.240 nan 8.270 nan 0.000 0.415 88 V N 5.124 125.154 119.914 0.193 0.000 2.347 88 V HA 0.332 4.451 4.120 -0.001 0.000 0.280 88 V C -0.497 175.758 176.094 0.268 0.000 1.021 88 V CA -0.564 61.873 62.300 0.228 0.000 0.847 88 V CB 1.277 33.265 31.823 0.275 0.000 0.990 88 V HN 0.726 nan 8.190 nan 0.000 0.444 89 K N 6.157 126.672 120.400 0.193 0.000 2.449 89 K HA 0.562 4.881 4.320 -0.001 0.000 0.257 89 K C -1.122 175.590 176.600 0.187 0.000 0.989 89 K CA -0.457 55.930 56.287 0.167 0.000 0.916 89 K CB 1.689 34.248 32.500 0.098 0.000 1.136 89 K HN 0.545 nan 8.250 nan 0.000 0.439 90 L N 2.522 123.899 121.223 0.257 0.000 2.314 90 L HA 0.177 4.516 4.340 -0.001 0.000 0.275 90 L C 0.568 177.576 176.870 0.230 0.000 1.068 90 L CA -0.557 54.443 54.840 0.268 0.000 0.894 90 L CB 1.109 43.404 42.059 0.393 0.000 1.275 90 L HN 0.562 nan 8.230 nan 0.000 0.432 91 S N 2.323 118.113 115.700 0.150 0.000 2.593 91 S HA 0.197 4.666 4.470 -0.001 0.000 0.300 91 S C 1.380 176.063 174.600 0.139 0.000 1.267 91 S CA 0.966 59.234 58.200 0.113 0.000 1.065 91 S CB 0.280 63.527 63.200 0.077 0.000 0.807 91 S HN 1.029 nan 8.310 nan 0.000 0.499 92 G N 3.392 112.264 108.800 0.119 0.000 2.176 92 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 92 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 92 G C 0.188 175.223 174.900 0.225 0.000 0.979 92 G CA 0.559 45.739 45.100 0.133 0.000 0.641 92 G HN 0.828 nan 8.290 nan 0.000 0.530 93 F N 0.213 120.209 119.950 0.076 0.000 1.941 93 F HA 0.570 5.097 4.527 -0.000 0.000 0.230 93 F C 1.205 177.089 175.800 0.140 0.000 1.181 93 F CA 1.907 59.984 58.000 0.129 0.000 1.294 93 F CB 0.602 39.705 39.000 0.172 0.000 1.748 93 F HN 0.771 nan 8.300 nan 0.000 0.419 94 G N 0.335 109.244 108.800 0.182 0.000 2.349 94 G HA2 0.293 4.252 3.960 -0.001 0.000 0.294 94 G HA3 0.293 4.252 3.960 -0.001 0.000 0.294 94 G C -2.296 172.577 174.900 -0.045 0.000 1.380 94 G CA -0.927 44.053 45.100 -0.200 0.000 0.811 94 G HN 0.174 nan 8.290 nan 0.000 0.519 95 N N -0.443 118.046 118.700 -0.352 0.000 2.362 95 N HA 0.586 5.325 4.740 -0.001 0.000 0.298 95 N C -1.469 173.919 175.510 -0.204 0.000 1.048 95 N CA -0.364 52.605 53.050 -0.136 0.000 0.858 95 N CB 1.750 40.182 38.487 -0.093 0.000 1.218 95 N HN 0.281 nan 8.380 nan 0.000 0.488 96 F N 1.068 121.130 119.950 0.186 0.000 2.371 96 F HA 0.279 4.805 4.527 -0.001 0.000 0.363 96 F C 0.652 176.495 175.800 0.072 0.000 1.122 96 F CA -0.490 57.597 58.000 0.145 0.000 1.129 96 F CB 0.846 39.905 39.000 0.098 0.000 1.173 96 F HN 0.154 nan 8.300 nan 0.000 0.489 97 D N 3.461 123.960 120.400 0.164 0.000 2.326 97 D HA 0.548 5.187 4.640 -0.001 0.000 0.248 97 D C -0.452 175.917 176.300 0.115 0.000 1.001 97 D CA -0.364 53.702 54.000 0.110 0.000 0.961 97 D CB 2.359 43.188 40.800 0.048 0.000 1.183 97 D HN 0.297 nan 8.370 nan 0.000 0.502 98 L N 0.949 122.225 121.223 0.089 0.000 2.322 98 L HA 0.510 4.849 4.340 -0.001 0.000 0.281 98 L C 0.108 177.020 176.870 0.069 0.000 1.014 98 L CA -0.618 54.272 54.840 0.083 0.000 0.815 98 L CB 1.485 43.590 42.059 0.077 0.000 1.247 98 L HN 0.045 nan 8.230 nan 0.000 0.421 99 R N 1.603 122.144 120.500 0.070 0.000 2.575 99 R HA 0.391 4.731 4.340 -0.001 0.000 0.293 99 R C -1.622 174.717 176.300 0.065 0.000 0.983 99 R CA -1.049 55.085 56.100 0.057 0.000 0.887 99 R CB 2.317 32.643 30.300 0.044 0.000 1.184 99 R HN 0.431 nan 8.270 nan 0.000 0.445 100 D N 3.214 123.653 120.400 0.065 0.000 2.313 100 D HA 0.170 4.809 4.640 -0.001 0.000 0.239 100 D C -0.330 175.980 176.300 0.018 0.000 1.142 100 D CA -0.014 54.029 54.000 0.072 0.000 0.847 100 D CB 1.129 41.991 40.800 0.103 0.000 1.082 100 D HN -0.002 nan 8.370 nan 0.000 0.480 101 K N 2.287 122.670 120.400 -0.028 0.000 2.182 101 K HA 0.385 4.704 4.320 -0.001 0.000 0.262 101 K C 0.188 176.734 176.600 -0.089 0.000 0.957 101 K CA -0.802 55.457 56.287 -0.046 0.000 0.842 101 K CB 1.671 34.145 32.500 -0.044 0.000 1.099 101 K HN 0.254 nan 8.250 nan 0.000 0.438 102 N N 1.576 120.240 118.700 -0.060 0.000 2.463 102 N HA 0.036 4.775 4.740 -0.001 0.000 0.270 102 N C 0.084 175.553 175.510 -0.068 0.000 1.205 102 N CA -0.401 52.609 53.050 -0.065 0.000 0.974 102 N CB 0.886 39.353 38.487 -0.034 0.000 1.197 102 N HN 0.448 nan 8.380 nan 0.000 0.504 103 Q N 1.043 120.803 119.800 -0.067 0.000 2.361 103 Q HA 0.041 4.380 4.340 -0.001 0.000 0.276 103 Q C -0.489 175.489 176.000 -0.036 0.000 1.022 103 Q CA 0.197 55.967 55.803 -0.055 0.000 0.898 103 Q CB 0.575 29.286 28.738 -0.045 0.000 1.246 103 Q HN 0.580 nan 8.270 nan 0.000 0.410 104 R N 2.711 123.192 120.500 -0.032 0.000 2.707 104 R HA 0.573 4.912 4.340 -0.001 0.000 0.272 104 R C -2.965 173.324 176.300 -0.019 0.000 1.011 104 R CA -2.164 53.923 56.100 -0.022 0.000 0.893 104 R CB 1.167 31.455 30.300 -0.021 0.000 1.233 104 R HN 0.431 nan 8.270 nan 0.000 0.464 105 P HA 0.081 nan 4.420 nan 0.000 0.264 105 P C -0.516 176.776 177.300 -0.013 0.000 1.193 105 P CA 0.374 63.466 63.100 -0.013 0.000 0.763 105 P CB 1.232 32.926 31.700 -0.010 0.000 0.810 106 G N 2.529 111.322 108.800 -0.013 0.000 3.166 106 G HA2 0.857 4.816 3.960 -0.001 0.000 0.267 106 G HA3 0.857 4.816 3.960 -0.001 0.000 0.267 106 G C -0.829 174.064 174.900 -0.012 0.000 1.256 106 G CA -0.928 44.163 45.100 -0.014 0.000 0.859 106 G HN 0.807 nan 8.290 nan 0.000 0.590 107 R N -1.643 118.850 120.500 -0.013 0.000 3.110 107 R HA 0.199 4.538 4.340 -0.001 0.000 0.287 107 R C -2.005 174.287 176.300 -0.012 0.000 0.969 107 R CA -0.908 55.185 56.100 -0.011 0.000 0.828 107 R CB 0.380 30.673 30.300 -0.011 0.000 1.354 107 R HN 0.479 nan 8.270 nan 0.000 0.524 108 N N 1.282 119.976 118.700 -0.011 0.000 2.439 108 N HA 0.215 4.954 4.740 -0.001 0.000 0.243 108 N C -1.899 173.604 175.510 -0.012 0.000 1.088 108 N CA -1.995 51.047 53.050 -0.012 0.000 0.940 108 N CB 1.163 39.643 38.487 -0.012 0.000 1.180 108 N HN 0.352 nan 8.380 nan 0.000 0.505 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.886 178.179 177.300 -0.013 0.000 1.146 109 P CA 1.323 64.415 63.100 -0.013 0.000 0.820 109 P CB 0.461 32.152 31.700 -0.015 0.000 0.778 110 K N -1.256 119.136 120.400 -0.012 0.000 2.067 110 K HA 0.020 4.339 4.320 -0.001 0.000 0.203 110 K C 2.101 178.694 176.600 -0.011 0.000 1.048 110 K CA 2.016 58.296 56.287 -0.012 0.000 0.954 110 K CB -1.379 31.114 32.500 -0.012 0.000 0.737 110 K HN 0.290 nan 8.250 nan 0.000 0.444 111 T N -2.790 111.757 114.554 -0.012 0.000 2.976 111 T HA 0.146 4.495 4.350 -0.001 0.000 0.257 111 T C 1.638 176.332 174.700 -0.010 0.000 1.051 111 T CA 1.314 63.407 62.100 -0.011 0.000 1.141 111 T CB 0.159 69.020 68.868 -0.012 0.000 0.881 111 T HN 0.348 nan 8.240 nan 0.000 0.461 112 G N 2.073 110.867 108.800 -0.010 0.000 2.232 112 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.226 112 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.226 112 G C -0.016 174.879 174.900 -0.009 0.000 0.996 112 G CA 0.069 45.163 45.100 -0.010 0.000 0.626 112 G HN 1.046 nan 8.290 nan 0.000 0.509 113 E N 1.911 122.105 120.200 -0.009 0.000 2.480 113 E HA 0.286 4.636 4.350 -0.001 0.000 0.258 113 E C -0.631 175.964 176.600 -0.008 0.000 0.984 113 E CA -0.047 56.348 56.400 -0.008 0.000 0.930 113 E CB 0.474 30.169 29.700 -0.008 0.000 0.936 113 E HN 0.344 nan 8.360 nan 0.000 0.466 114 D N 3.650 124.046 120.400 -0.007 0.000 2.525 114 D HA 0.073 4.712 4.640 -0.001 0.000 0.235 114 D C 0.063 176.360 176.300 -0.006 0.000 1.137 114 D CA 0.729 54.724 54.000 -0.007 0.000 0.868 114 D CB 0.576 41.372 40.800 -0.006 0.000 1.180 114 D HN 0.434 nan 8.370 nan 0.000 0.465 115 I N 3.724 124.290 120.570 -0.007 0.000 2.590 115 I HA 0.107 4.276 4.170 -0.001 0.000 0.283 115 I C -2.369 173.743 176.117 -0.009 0.000 1.154 115 I CA -1.789 59.508 61.300 -0.006 0.000 1.067 115 I CB 2.790 40.787 38.000 -0.006 0.000 1.243 115 I HN 0.024 nan 8.210 nan 0.000 0.451 116 P HA 0.143 nan 4.420 nan 0.000 0.266 116 P C -0.465 176.824 177.300 -0.018 0.000 1.195 116 P CA 0.172 63.264 63.100 -0.013 0.000 0.768 116 P CB 1.110 32.803 31.700 -0.011 0.000 0.838 117 I N 2.976 123.531 120.570 -0.025 0.000 2.308 117 I HA 0.064 4.233 4.170 -0.001 0.000 0.293 117 I C 1.509 177.599 176.117 -0.046 0.000 1.078 117 I CA -0.369 60.910 61.300 -0.034 0.000 1.292 117 I CB 0.420 38.400 38.000 -0.033 0.000 1.423 117 I HN 0.385 nan 8.210 nan 0.000 0.493 118 T N 3.389 117.913 114.554 -0.049 0.000 2.906 118 T HA 0.296 4.645 4.350 -0.001 0.000 0.320 118 T C 0.491 175.115 174.700 -0.127 0.000 1.088 118 T CA -0.920 61.138 62.100 -0.069 0.000 1.120 118 T CB 0.909 69.748 68.868 -0.048 0.000 1.000 118 T HN 0.619 nan 8.240 nan 0.000 0.550 119 A N 3.038 125.748 122.820 -0.184 0.000 2.462 119 A HA 0.608 4.927 4.320 -0.001 0.000 0.243 119 A C 0.731 177.979 177.584 -0.560 0.000 1.076 119 A CA -0.660 51.193 52.037 -0.306 0.000 0.773 119 A CB 0.007 18.826 19.000 -0.300 0.000 1.010 119 A HN 1.186 nan 8.150 nan 0.000 0.493 120 R N 0.714 120.880 120.500 -0.557 0.000 2.764 120 R HA 0.607 4.946 4.340 -0.001 0.000 0.276 120 R C -1.102 175.108 176.300 -0.151 0.000 1.021 120 R CA -0.992 54.790 56.100 -0.529 0.000 0.870 120 R CB 1.026 31.223 30.300 -0.172 0.000 1.293 120 R HN 0.696 nan 8.270 nan 0.000 0.469 121 R N 1.386 121.980 120.500 0.155 0.000 2.437 121 R HA 0.538 4.877 4.340 -0.001 0.000 0.310 121 R C -0.752 175.614 176.300 0.111 0.000 0.955 121 R CA -0.643 55.569 56.100 0.187 0.000 0.851 121 R CB 1.929 32.395 30.300 0.277 0.000 1.161 121 R HN 0.568 nan 8.270 nan 0.000 0.446 122 V N 1.111 121.071 119.914 0.078 0.000 2.919 122 V HA 0.647 4.767 4.120 -0.001 0.000 0.316 122 V C -0.592 175.551 176.094 0.082 0.000 1.077 122 V CA -0.901 61.438 62.300 0.065 0.000 0.977 122 V CB 1.974 33.824 31.823 0.045 0.000 1.039 122 V HN 0.437 nan 8.190 nan 0.000 0.441 123 V N 2.850 122.820 119.914 0.093 0.000 2.394 123 V HA 0.675 4.794 4.120 -0.001 0.000 0.282 123 V C 0.517 176.726 176.094 0.191 0.000 1.031 123 V CA 0.436 62.823 62.300 0.145 0.000 0.881 123 V CB 1.473 33.386 31.823 0.151 0.000 0.982 123 V HN 1.264 nan 8.190 nan 0.000 0.451 124 T N 2.000 116.671 114.554 0.195 0.000 2.916 124 T HA 0.727 5.076 4.350 -0.001 0.000 0.292 124 T C -1.038 173.776 174.700 0.190 0.000 1.055 124 T CA -0.615 61.592 62.100 0.179 0.000 1.009 124 T CB 2.030 70.948 68.868 0.083 0.000 1.118 124 T HN 0.325 nan 8.240 nan 0.000 0.497 125 F N 1.961 121.873 119.950 -0.063 0.000 2.477 125 F HA 0.639 5.166 4.527 -0.000 0.000 0.335 125 F C -0.517 175.141 175.800 -0.236 0.000 1.130 125 F CA -1.318 56.487 58.000 -0.325 0.000 0.948 125 F CB 1.415 40.123 39.000 -0.486 0.000 1.154 125 F HN 0.426 nan 8.300 nan 0.000 0.439 126 R N 6.738 126.698 120.500 -0.901 0.000 2.239 126 R HA 0.362 4.701 4.340 -0.001 0.000 0.332 126 R C -2.803 172.809 176.300 -1.148 0.000 0.988 126 R CA -2.438 53.223 56.100 -0.732 0.000 0.859 126 R CB 0.810 30.871 30.300 -0.398 0.000 1.148 126 R HN 0.402 nan 8.270 nan 0.000 0.482 127 P HA 0.018 nan 4.420 nan 0.000 0.268 127 P C 0.450 177.480 177.300 -0.450 0.000 1.204 127 P CA 0.220 62.872 63.100 -0.747 0.000 0.768 127 P CB 0.763 32.274 31.700 -0.315 0.000 0.842 128 G N 2.090 110.675 108.800 -0.358 0.000 2.616 128 G HA2 0.008 3.967 3.960 -0.001 0.000 0.268 128 G HA3 0.008 3.967 3.960 -0.001 0.000 0.268 128 G C 0.648 175.468 174.900 -0.132 0.000 1.213 128 G CA -0.222 44.759 45.100 -0.198 0.000 0.926 128 G HN 0.346 nan 8.290 nan 0.000 0.523 129 Q N -0.457 119.292 119.800 -0.083 0.000 2.123 129 Q HA -0.075 4.264 4.340 -0.001 0.000 0.199 129 Q C 2.459 178.439 176.000 -0.033 0.000 0.966 129 Q CA 1.109 56.880 55.803 -0.053 0.000 0.845 129 Q CB -0.272 28.443 28.738 -0.038 0.000 0.907 129 Q HN 0.652 nan 8.270 nan 0.000 0.439 130 K N 0.726 121.114 120.400 -0.021 0.000 2.020 130 K HA -0.186 4.133 4.320 -0.001 0.000 0.212 130 K C 1.962 178.563 176.600 0.003 0.000 1.050 130 K CA 1.209 57.498 56.287 0.003 0.000 0.929 130 K CB -0.640 31.874 32.500 0.024 0.000 0.714 130 K HN 0.141 nan 8.250 nan 0.000 0.443 131 L N 1.228 122.439 121.223 -0.020 0.000 2.017 131 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 131 L C 1.759 178.615 176.870 -0.024 0.000 1.073 131 L CA 1.869 56.690 54.840 -0.031 0.000 0.745 131 L CB -0.532 41.443 42.059 -0.140 0.000 0.894 131 L HN 0.168 nan 8.230 nan 0.000 0.432 132 K N -0.881 119.493 120.400 -0.042 0.000 2.103 132 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 132 K C 2.080 178.685 176.600 0.008 0.000 1.048 132 K CA 1.587 57.864 56.287 -0.017 0.000 0.930 132 K CB -0.237 32.242 32.500 -0.035 0.000 0.716 132 K HN 0.340 nan 8.250 nan 0.000 0.444 133 S N 0.781 116.483 115.700 0.004 0.000 2.356 133 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 133 S C 1.825 176.443 174.600 0.029 0.000 1.032 133 S CA 1.097 59.306 58.200 0.015 0.000 1.005 133 S CB -0.142 63.065 63.200 0.011 0.000 0.867 133 S HN 0.289 nan 8.310 nan 0.000 0.449 134 R N 0.471 120.990 120.500 0.031 0.000 2.105 134 R HA -0.060 4.279 4.340 -0.001 0.000 0.239 134 R C 2.140 178.471 176.300 0.053 0.000 1.135 134 R CA 1.314 57.439 56.100 0.041 0.000 0.967 134 R CB -0.581 29.746 30.300 0.045 0.000 0.861 134 R HN 0.267 nan 8.270 nan 0.000 0.442 135 V N 1.562 121.511 119.914 0.059 0.000 2.548 135 V HA -0.205 3.914 4.120 -0.001 0.000 0.249 135 V C 2.326 178.489 176.094 0.114 0.000 1.055 135 V CA 2.019 64.371 62.300 0.085 0.000 1.065 135 V CB -0.434 31.447 31.823 0.096 0.000 0.681 135 V HN 0.496 nan 8.190 nan 0.000 0.462 136 E N 0.277 120.531 120.200 0.091 0.000 2.086 136 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 136 E C 1.820 178.467 176.600 0.079 0.000 0.975 136 E CA 1.323 57.778 56.400 0.093 0.000 0.813 136 E CB -0.482 29.250 29.700 0.053 0.000 0.768 136 E HN 0.676 nan 8.360 nan 0.000 0.457 137 N N 1.152 119.887 118.700 0.058 0.000 2.039 137 N HA -0.163 4.577 4.740 -0.001 0.000 0.193 137 N C 2.059 177.603 175.510 0.057 0.000 1.044 137 N CA 1.347 54.426 53.050 0.049 0.000 0.847 137 N CB -0.226 38.284 38.487 0.038 0.000 1.030 137 N HN 0.290 nan 8.380 nan 0.000 0.422 138 A N 0.015 122.871 122.820 0.059 0.000 1.902 138 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 138 A C 1.871 179.498 177.584 0.072 0.000 1.181 138 A CA 1.962 54.033 52.037 0.057 0.000 0.623 138 A CB -0.564 18.466 19.000 0.050 0.000 0.818 138 A HN 0.504 nan 8.150 nan 0.000 0.443 139 G N -3.540 105.322 108.800 0.103 0.000 2.284 139 G HA2 0.394 4.353 3.960 -0.001 0.000 0.201 139 G HA3 0.394 4.353 3.960 -0.001 0.000 0.201 139 G C 1.184 176.184 174.900 0.166 0.000 0.998 139 G CA 0.382 45.571 45.100 0.148 0.000 0.651 139 G HN 2.392 nan 8.290 nan 0.000 0.489 140 G N -0.861 107.985 108.800 0.076 0.000 3.444 140 G HA2 0.533 4.492 3.960 -0.001 0.000 0.685 140 G HA3 0.533 4.492 3.960 -0.001 0.000 0.685 140 G C 0.563 175.414 174.900 -0.083 0.000 1.145 140 G CA 0.675 45.746 45.100 -0.048 0.000 0.973 140 G HN 1.745 nan 8.290 nan 0.000 0.525 141 G N 0.789 109.554 108.800 -0.058 0.000 3.271 141 G HA2 0.750 4.709 3.960 -0.001 0.000 0.174 141 G HA3 0.750 4.709 3.960 -0.001 0.000 0.174 141 G C 0.009 174.877 174.900 -0.054 0.000 1.385 141 G CA -0.071 45.004 45.100 -0.042 0.000 0.979 141 G HN 0.685 nan 8.290 nan 0.000 0.610 142 E N 0.090 120.277 120.200 -0.022 0.000 2.504 142 E HA 0.379 4.728 4.350 -0.001 0.000 0.253 142 E C 0.094 176.706 176.600 0.020 0.000 1.151 142 E CA -0.405 55.989 56.400 -0.009 0.000 0.972 142 E CB 0.821 30.519 29.700 -0.003 0.000 1.247 142 E HN 0.539 nan 8.360 nan 0.000 0.519 143 R N -0.129 120.395 120.500 0.039 0.000 2.608 143 R HA 0.717 5.056 4.340 -0.001 0.000 0.255 143 R C 0.069 176.425 176.300 0.094 0.000 1.086 143 R CA -0.699 55.453 56.100 0.088 0.000 1.125 143 R CB 0.551 30.905 30.300 0.090 0.000 1.193 143 R HN 0.307 nan 8.270 nan 0.000 0.553 144 I N -0.172 120.502 120.570 0.174 0.000 2.545 144 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 144 I C -0.724 175.520 176.117 0.211 0.000 1.040 144 I CA -0.552 60.857 61.300 0.182 0.000 1.068 144 I CB 2.266 40.422 38.000 0.260 0.000 1.251 144 I HN 0.662 nan 8.210 nan 0.000 0.424 145 E N 6.513 126.784 120.200 0.118 0.000 2.343 145 E HA 0.394 4.744 4.350 -0.001 0.000 0.260 145 E C -1.490 175.123 176.600 0.021 0.000 0.908 145 E CA -0.517 55.927 56.400 0.073 0.000 0.814 145 E CB 1.550 31.272 29.700 0.037 0.000 1.302 145 E HN 0.335 nan 8.360 nan 0.000 0.408 146 I N 4.638 125.209 120.570 0.002 0.000 2.405 146 I HA 0.316 4.485 4.170 -0.001 0.000 0.280 146 I C 0.163 176.252 176.117 -0.046 0.000 1.027 146 I CA -0.816 60.415 61.300 -0.114 0.000 1.161 146 I CB 0.577 38.313 38.000 -0.441 0.000 1.300 146 I HN 0.352 nan 8.210 nan 0.000 0.463 147 R N 3.594 124.074 120.500 -0.034 0.000 2.538 147 R HA 0.216 4.555 4.340 -0.001 0.000 0.282 147 R C 1.325 177.629 176.300 0.006 0.000 1.009 147 R CA 0.873 56.964 56.100 -0.015 0.000 1.063 147 R CB -0.091 30.204 30.300 -0.009 0.000 0.945 147 R HN 0.963 nan 8.270 nan 0.000 0.414 148 G N 1.753 110.557 108.800 0.006 0.000 2.253 148 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.251 148 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.251 148 G C 0.502 175.439 174.900 0.061 0.000 0.998 148 G CA 0.441 45.557 45.100 0.027 0.000 0.621 148 G HN 0.581 nan 8.290 nan 0.000 0.524 149 F N 1.254 121.147 119.950 -0.096 0.000 2.482 149 F HA 0.536 5.063 4.527 0.000 0.000 0.278 149 F C 1.368 177.152 175.800 -0.027 0.000 0.969 149 F CA 2.250 60.206 58.000 -0.073 0.000 1.223 149 F CB 0.768 39.661 39.000 -0.178 0.000 1.140 149 F HN 0.889 nan 8.300 nan 0.000 0.672 150 G N -0.353 108.441 108.800 -0.010 0.000 2.320 150 G HA2 0.399 4.358 3.960 -0.001 0.000 0.297 150 G HA3 0.399 4.358 3.960 -0.001 0.000 0.297 150 G C -1.839 172.939 174.900 -0.204 0.000 1.344 150 G CA -0.303 44.571 45.100 -0.376 0.000 0.851 150 G HN 0.646 nan 8.290 nan 0.000 0.567 151 S N -0.991 114.411 115.700 -0.495 0.000 2.536 151 S HA 0.857 5.327 4.470 -0.001 0.000 0.287 151 S C -1.342 173.143 174.600 -0.192 0.000 1.101 151 S CA -0.797 57.311 58.200 -0.153 0.000 0.950 151 S CB 1.768 64.913 63.200 -0.092 0.000 1.056 151 S HN 0.796 nan 8.310 nan 0.000 0.481 152 F N 1.913 121.956 119.950 0.154 0.000 2.458 152 F HA 0.755 5.281 4.527 -0.001 0.000 0.336 152 F C 0.899 176.769 175.800 0.118 0.000 1.114 152 F CA -0.292 57.818 58.000 0.182 0.000 0.987 152 F CB 2.250 41.388 39.000 0.230 0.000 1.130 152 F HN 0.942 nan 8.300 nan 0.000 0.458 153 S N 2.382 118.247 115.700 0.276 0.000 2.851 153 S HA 0.857 5.326 4.470 -0.001 0.000 0.313 153 S C -1.357 173.349 174.600 0.176 0.000 1.163 153 S CA -1.029 57.287 58.200 0.193 0.000 0.850 153 S CB 1.659 64.960 63.200 0.169 0.000 1.245 153 S HN 0.479 nan 8.310 nan 0.000 0.558 154 L N 1.154 122.477 121.223 0.168 0.000 2.356 154 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 154 L C -0.655 176.476 176.870 0.435 0.000 0.996 154 L CA -0.575 54.395 54.840 0.217 0.000 0.822 154 L CB 1.636 43.731 42.059 0.060 0.000 1.256 154 L HN 0.755 nan 8.230 nan 0.000 0.413 155 H N 1.355 120.625 119.070 0.333 0.000 2.479 155 H HA 0.271 4.825 4.556 -0.003 0.000 0.335 155 H C -1.289 174.269 175.328 0.384 0.000 1.142 155 H CA -0.706 55.520 56.048 0.297 0.000 1.234 155 H CB 2.515 32.361 29.762 0.140 0.000 1.503 155 H HN 0.445 nan 8.280 nan 0.000 0.510 156 Y N 2.732 123.170 120.300 0.229 0.000 2.310 156 Y HA 0.221 4.771 4.550 -0.000 0.000 0.326 156 Y C -0.529 175.296 175.900 -0.124 0.000 1.151 156 Y CA -0.804 57.189 58.100 -0.178 0.000 1.195 156 Y CB 0.560 38.877 38.460 -0.237 0.000 1.210 156 Y HN 0.470 nan 8.280 nan 0.000 0.483 157 R N 4.811 124.726 120.500 -0.975 0.000 2.360 157 R HA 0.559 4.898 4.340 -0.001 0.000 0.318 157 R C -0.602 175.063 176.300 -1.059 0.000 0.950 157 R CA -0.795 54.878 56.100 -0.710 0.000 0.837 157 R CB 1.279 31.355 30.300 -0.374 0.000 1.165 157 R HN 0.827 nan 8.270 nan 0.000 0.458 158 A N 5.526 127.956 122.820 -0.650 0.000 2.425 158 A HA 0.405 4.724 4.320 -0.001 0.000 0.242 158 A C -1.752 175.699 177.584 -0.222 0.000 1.077 158 A CA -0.973 50.852 52.037 -0.354 0.000 0.781 158 A CB -0.318 18.642 19.000 -0.065 0.000 1.020 158 A HN 0.438 nan 8.150 nan 0.000 0.494 159 P HA 0.333 nan 4.420 nan 0.000 0.269 159 P C -0.687 176.577 177.300 -0.059 0.000 1.215 159 P CA 0.118 63.173 63.100 -0.075 0.000 0.780 159 P CB 0.547 32.233 31.700 -0.024 0.000 0.898 160 R N -1.136 119.333 120.500 -0.053 0.000 2.690 160 R HA 0.478 4.817 4.340 -0.001 0.000 0.269 160 R C -1.408 174.872 176.300 -0.032 0.000 1.037 160 R CA -0.873 55.202 56.100 -0.040 0.000 0.877 160 R CB 0.026 30.297 30.300 -0.048 0.000 1.255 160 R HN 0.192 nan 8.270 nan 0.000 0.467 161 T N 1.489 116.028 114.554 -0.025 0.000 2.729 161 T HA 0.435 4.784 4.350 -0.001 0.000 0.296 161 T C 0.226 174.913 174.700 -0.021 0.000 0.928 161 T CA 0.044 62.132 62.100 -0.020 0.000 1.045 161 T CB 1.148 70.007 68.868 -0.015 0.000 0.902 161 T HN 0.636 nan 8.240 nan 0.000 0.500 162 G N 2.719 111.506 108.800 -0.022 0.000 2.613 162 G HA2 0.718 4.677 3.960 -0.001 0.000 0.303 162 G HA3 0.718 4.677 3.960 -0.001 0.000 0.303 162 G C -0.675 174.215 174.900 -0.017 0.000 1.312 162 G CA -0.831 44.256 45.100 -0.022 0.000 1.036 162 G HN 0.450 nan 8.290 nan 0.000 0.513 163 R N 0.068 120.558 120.500 -0.016 0.000 2.750 163 R HA 0.318 4.657 4.340 -0.001 0.000 0.281 163 R C -0.936 175.356 176.300 -0.013 0.000 0.972 163 R CA -1.090 55.002 56.100 -0.013 0.000 0.912 163 R CB 1.652 31.945 30.300 -0.012 0.000 1.187 163 R HN 0.587 nan 8.270 nan 0.000 0.464 164 N N 3.861 122.554 118.700 -0.011 0.000 2.420 164 N HA 0.083 4.823 4.740 -0.001 0.000 0.262 164 N C -1.600 173.904 175.510 -0.010 0.000 1.144 164 N CA -1.568 51.475 53.050 -0.011 0.000 0.952 164 N CB 1.037 39.519 38.487 -0.009 0.000 1.081 164 N HN 0.242 nan 8.380 nan 0.000 0.480 165 P HA -0.090 nan 4.420 nan 0.000 0.230 165 P C 0.808 178.103 177.300 -0.009 0.000 1.158 165 P CA 0.894 63.988 63.100 -0.010 0.000 0.769 165 P CB 0.647 32.340 31.700 -0.011 0.000 0.807 166 K N 0.181 120.576 120.400 -0.008 0.000 2.078 166 K HA -0.023 4.296 4.320 -0.001 0.000 0.203 166 K C 2.065 178.662 176.600 -0.006 0.000 1.043 166 K CA 1.930 58.213 56.287 -0.007 0.000 0.960 166 K CB -0.173 32.323 32.500 -0.007 0.000 0.761 166 K HN 0.153 nan 8.250 nan 0.000 0.448 167 T N -3.422 111.128 114.554 -0.006 0.000 3.057 167 T HA 0.141 4.490 4.350 -0.001 0.000 0.254 167 T C 1.337 176.033 174.700 -0.006 0.000 1.094 167 T CA 0.870 62.966 62.100 -0.006 0.000 1.088 167 T CB 0.446 69.310 68.868 -0.006 0.000 0.934 167 T HN 0.396 nan 8.240 nan 0.000 0.497 168 G N 1.420 110.216 108.800 -0.007 0.000 2.184 168 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.264 168 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.264 168 G C -0.264 174.631 174.900 -0.007 0.000 0.975 168 G CA 0.102 45.198 45.100 -0.007 0.000 0.642 168 G HN 0.596 nan 8.290 nan 0.000 0.536 169 D N 1.220 121.615 120.400 -0.007 0.000 2.424 169 D HA 0.288 4.928 4.640 -0.001 0.000 0.244 169 D C 0.995 177.290 176.300 -0.008 0.000 1.134 169 D CA 0.339 54.335 54.000 -0.007 0.000 0.881 169 D CB 0.685 41.481 40.800 -0.006 0.000 1.191 169 D HN 0.348 nan 8.370 nan 0.000 0.445 170 K N 0.465 120.861 120.400 -0.008 0.000 2.319 170 K HA 0.336 4.655 4.320 -0.001 0.000 0.265 170 K C -0.397 176.197 176.600 -0.009 0.000 1.000 170 K CA -0.304 55.977 56.287 -0.009 0.000 0.943 170 K CB 1.262 33.757 32.500 -0.008 0.000 0.950 170 K HN 0.119 nan 8.250 nan 0.000 0.485 171 V N 1.882 121.789 119.914 -0.012 0.000 2.851 171 V HA 0.148 4.267 4.120 -0.001 0.000 0.307 171 V C -1.641 174.444 176.094 -0.014 0.000 1.129 171 V CA -0.718 61.575 62.300 -0.012 0.000 0.932 171 V CB 2.105 33.920 31.823 -0.013 0.000 1.024 171 V HN 0.722 nan 8.190 nan 0.000 0.426 172 E N 4.853 125.045 120.200 -0.013 0.000 2.089 172 E HA 0.531 4.880 4.350 -0.001 0.000 0.284 172 E C -1.064 175.526 176.600 -0.017 0.000 1.023 172 E CA 0.012 56.404 56.400 -0.014 0.000 0.819 172 E CB 0.880 30.574 29.700 -0.010 0.000 1.076 172 E HN 0.619 nan 8.360 nan 0.000 0.396 173 L N 3.886 125.094 121.223 -0.025 0.000 2.296 173 L HA 0.412 4.752 4.340 -0.001 0.000 0.286 173 L C 0.508 177.353 176.870 -0.041 0.000 1.023 173 L CA -0.691 54.129 54.840 -0.034 0.000 0.812 173 L CB 1.391 43.423 42.059 -0.044 0.000 1.223 173 L HN 0.435 nan 8.230 nan 0.000 0.421 174 E N 1.324 121.503 120.200 -0.036 0.000 2.349 174 E HA 0.314 4.663 4.350 -0.001 0.000 0.262 174 E C 0.299 176.855 176.600 -0.073 0.000 1.088 174 E CA -0.564 55.816 56.400 -0.034 0.000 0.899 174 E CB 0.970 30.664 29.700 -0.010 0.000 1.044 174 E HN 0.731 nan 8.360 nan 0.000 0.420 175 G N 1.155 109.913 108.800 -0.071 0.000 2.614 175 G HA2 0.234 4.193 3.960 -0.001 0.000 0.239 175 G HA3 0.234 4.193 3.960 -0.001 0.000 0.239 175 G C -0.438 174.371 174.900 -0.151 0.000 1.240 175 G CA 0.014 45.006 45.100 -0.181 0.000 0.842 175 G HN 0.536 nan 8.290 nan 0.000 0.584 176 K N -0.963 119.251 120.400 -0.310 0.000 2.711 176 K HA 0.403 4.722 4.320 -0.001 0.000 0.294 176 K C -2.043 174.397 176.600 -0.267 0.000 1.037 176 K CA -1.088 55.110 56.287 -0.149 0.000 0.858 176 K CB 0.859 33.319 32.500 -0.066 0.000 1.521 176 K HN 0.371 nan 8.250 nan 0.000 0.386 177 Y N 0.174 120.522 120.300 0.081 0.000 2.446 177 Y HA 0.560 5.110 4.550 -0.001 0.000 0.338 177 Y C -0.353 175.594 175.900 0.080 0.000 1.055 177 Y CA -0.579 57.594 58.100 0.121 0.000 1.101 177 Y CB 2.484 41.039 38.460 0.160 0.000 1.221 177 Y HN 0.518 nan 8.280 nan 0.000 0.460 178 V N 0.692 120.771 119.914 0.275 0.000 2.709 178 V HA 0.715 4.834 4.120 -0.001 0.000 0.308 178 V C -3.083 173.123 176.094 0.187 0.000 1.062 178 V CA -3.231 59.172 62.300 0.173 0.000 0.901 178 V CB 1.907 33.795 31.823 0.108 0.000 1.003 178 V HN 0.492 nan 8.190 nan 0.000 0.425 179 P HA 0.239 nan 4.420 nan 0.000 0.269 179 P C -0.900 176.514 177.300 0.189 0.000 1.209 179 P CA 0.459 63.675 63.100 0.192 0.000 0.776 179 P CB 0.100 31.925 31.700 0.209 0.000 0.876 180 H N 2.915 122.016 119.070 0.053 0.000 2.877 180 H HA 0.361 4.915 4.556 -0.003 0.000 0.347 180 H C -1.771 173.599 175.328 0.070 0.000 1.042 180 H CA -0.674 55.335 56.048 -0.065 0.000 1.276 180 H CB 0.738 30.095 29.762 -0.676 0.000 1.681 180 H HN 0.241 nan 8.280 nan 0.000 0.521 181 F N 4.159 123.787 119.950 -0.537 0.000 2.422 181 F HA 0.473 4.998 4.527 -0.003 0.000 0.333 181 F C -0.902 174.615 175.800 -0.472 0.000 1.095 181 F CA -0.504 57.182 58.000 -0.523 0.000 1.038 181 F CB 1.018 39.704 39.000 -0.523 0.000 1.156 181 F HN 0.409 nan 8.300 nan 0.000 0.483 182 K N 7.154 126.802 120.400 -1.253 0.000 2.535 182 K HA 0.354 4.673 4.320 -0.001 0.000 0.253 182 K C -2.670 173.151 176.600 -1.298 0.000 0.953 182 K CA -2.139 53.635 56.287 -0.856 0.000 0.863 182 K CB 1.736 34.011 32.500 -0.374 0.000 1.111 182 K HN 0.327 nan 8.250 nan 0.000 0.431 183 P HA -0.022 nan 4.420 nan 0.000 0.268 183 P C 0.011 177.073 177.300 -0.398 0.000 1.204 183 P CA -0.062 62.688 63.100 -0.583 0.000 0.768 183 P CB 0.913 32.514 31.700 -0.165 0.000 0.842 184 G N 2.418 111.019 108.800 -0.332 0.000 2.572 184 G HA2 0.086 4.046 3.960 -0.001 0.000 0.261 184 G HA3 0.086 4.046 3.960 -0.001 0.000 0.261 184 G C 0.976 175.803 174.900 -0.122 0.000 1.197 184 G CA -0.529 44.455 45.100 -0.194 0.000 0.870 184 G HN 0.569 nan 8.290 nan 0.000 0.548 185 K N -0.210 120.142 120.400 -0.080 0.000 2.034 185 K HA -0.220 4.099 4.320 -0.001 0.000 0.214 185 K C 2.070 178.656 176.600 -0.024 0.000 1.051 185 K CA 2.235 58.494 56.287 -0.048 0.000 0.931 185 K CB -0.215 32.267 32.500 -0.031 0.000 0.715 185 K HN 0.673 nan 8.250 nan 0.000 0.446 186 E N 0.102 120.295 120.200 -0.012 0.000 2.058 186 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 186 E C 2.086 178.686 176.600 -0.001 0.000 0.997 186 E CA 1.364 57.770 56.400 0.010 0.000 0.801 186 E CB -0.119 29.597 29.700 0.026 0.000 0.746 186 E HN 0.319 nan 8.360 nan 0.000 0.450 187 L N 1.264 122.467 121.223 -0.034 0.000 2.056 187 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 187 L C 2.228 179.075 176.870 -0.038 0.000 1.078 187 L CA 1.646 56.451 54.840 -0.059 0.000 0.749 187 L CB -0.312 41.646 42.059 -0.168 0.000 0.901 187 L HN 0.018 nan 8.230 nan 0.000 0.433 188 R N -0.443 120.032 120.500 -0.042 0.000 2.081 188 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 188 R C 1.954 178.264 176.300 0.015 0.000 1.131 188 R CA 1.513 57.603 56.100 -0.016 0.000 0.960 188 R CB -0.558 29.721 30.300 -0.034 0.000 0.856 188 R HN 0.465 nan 8.270 nan 0.000 0.436 189 D N 0.393 120.804 120.400 0.019 0.000 2.084 189 D HA -0.140 4.499 4.640 -0.001 0.000 0.194 189 D C 2.029 178.357 176.300 0.048 0.000 0.990 189 D CA 1.279 55.307 54.000 0.047 0.000 0.826 189 D CB -0.140 40.695 40.800 0.058 0.000 0.971 189 D HN 0.178 nan 8.370 nan 0.000 0.453 190 R N 0.584 121.103 120.500 0.033 0.000 2.096 190 R HA -0.016 4.324 4.340 -0.001 0.000 0.235 190 R C 2.253 178.567 176.300 0.023 0.000 1.127 190 R CA 1.184 57.300 56.100 0.026 0.000 0.968 190 R CB -0.155 30.157 30.300 0.021 0.000 0.861 190 R HN 0.088 nan 8.270 nan 0.000 0.440 191 A N 1.090 123.925 122.820 0.025 0.000 1.970 191 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 191 A C 0.938 178.556 177.584 0.057 0.000 1.170 191 A CA 0.420 52.476 52.037 0.032 0.000 0.645 191 A CB -0.290 18.728 19.000 0.030 0.000 0.816 191 A HN 0.203 nan 8.150 nan 0.000 0.447 192 N N 1.224 119.972 118.700 0.080 0.000 2.399 192 N HA 0.179 4.918 4.740 -0.001 0.000 0.259 192 N C 0.399 175.974 175.510 0.108 0.000 1.160 192 N CA -0.254 52.890 53.050 0.158 0.000 0.946 192 N CB 0.001 38.592 38.487 0.173 0.000 1.156 192 N HN 0.451 nan 8.380 nan 0.000 0.489 193 I N 0.703 121.257 120.570 -0.027 0.000 3.539 193 I HA 0.134 4.303 4.170 -0.001 0.000 0.297 193 I C -0.856 174.886 176.117 -0.625 0.000 1.284 193 I CA 0.042 61.158 61.300 -0.307 0.000 1.355 193 I CB -0.837 36.926 38.000 -0.395 0.000 1.144 193 I HN 0.402 nan 8.210 nan 0.000 0.495 194 Y N 0.876 121.194 120.300 0.030 0.000 2.810 194 Y HA 0.488 5.038 4.550 0.000 0.000 0.255 194 Y C 1.078 177.012 175.900 0.057 0.000 0.979 194 Y CA -0.681 57.440 58.100 0.036 0.000 1.106 194 Y CB 0.925 39.405 38.460 0.034 0.000 1.209 194 Y HN 0.277 nan 8.280 nan 0.000 0.646 195 G N -0.896 107.993 108.800 0.148 0.000 4.417 195 G HA2 0.125 4.084 3.960 -0.001 0.000 0.221 195 G HA3 0.125 4.084 3.960 -0.001 0.000 0.221 195 G C 0.926 175.880 174.900 0.090 0.000 1.003 195 G CA 0.062 45.254 45.100 0.154 0.000 0.832 195 G HN 0.431 nan 8.290 nan 0.000 0.356 196 G N 1.311 110.135 108.800 0.040 0.000 3.340 196 G HA2 0.396 4.355 3.960 -0.001 0.000 0.240 196 G HA3 0.396 4.355 3.960 -0.001 0.000 0.240 196 G C 0.670 175.562 174.900 -0.013 0.000 1.327 196 G CA 0.858 45.964 45.100 0.010 0.000 1.170 196 G HN 0.888 nan 8.290 nan 0.000 0.520 197 S N -1.541 114.151 115.700 -0.013 0.000 2.751 197 S HA 0.700 5.169 4.470 -0.001 0.000 0.310 197 S C 0.531 175.068 174.600 -0.105 0.000 1.128 197 S CA -0.329 57.839 58.200 -0.054 0.000 0.931 197 S CB 1.189 64.365 63.200 -0.039 0.000 1.177 197 S HN 0.550 nan 8.310 nan 0.000 0.530 198 G N 2.205 110.918 108.800 -0.146 0.000 2.113 198 G HA2 0.113 4.072 3.960 -0.001 0.000 0.263 198 G HA3 0.113 4.072 3.960 -0.001 0.000 0.263 198 G C 0.538 175.319 174.900 -0.197 0.000 0.954 198 G CA 0.297 45.263 45.100 -0.223 0.000 0.996 198 G HN 0.864 nan 8.290 nan 0.000 0.381 199 H N 1.322 120.320 119.070 -0.119 0.000 2.465 199 H HA 0.184 4.739 4.556 -0.002 0.000 0.367 199 H C -0.475 174.713 175.328 -0.233 0.000 1.737 199 H CA -0.619 55.347 56.048 -0.136 0.000 1.447 199 H CB 0.657 30.444 29.762 0.042 0.000 1.620 199 H HN 0.559 nan 8.280 nan 0.000 0.587 200 H N 0.085 119.290 119.070 0.224 0.000 2.640 200 H HA 0.195 4.750 4.556 -0.001 0.000 0.297 200 H C -0.683 174.644 175.328 -0.002 0.000 1.073 200 H CA -0.284 55.777 56.048 0.022 0.000 1.305 200 H CB 0.282 30.030 29.762 -0.023 0.000 1.404 200 H HN 0.675 nan 8.280 nan 0.000 0.459 201 H N 2.519 121.504 119.070 -0.143 0.000 2.922 201 H HA 0.092 4.647 4.556 -0.002 0.000 0.219 201 H C -0.775 174.563 175.328 0.018 0.000 1.356 201 H CA -0.342 55.626 56.048 -0.133 0.000 1.424 201 H CB 0.209 29.797 29.762 -0.290 0.000 2.045 201 H HN 0.827 nan 8.280 nan 0.000 0.595 202 H N -1.740 117.388 119.070 0.097 0.000 2.865 202 H HA 0.272 4.828 4.556 -0.001 0.000 0.372 202 H C 0.185 175.620 175.328 0.178 0.000 1.173 202 H CA -0.954 55.187 56.048 0.155 0.000 1.147 202 H CB 1.498 31.362 29.762 0.170 0.000 1.805 202 H HN 0.557 nan 8.280 nan 0.000 0.553 203 H N -0.731 118.452 119.070 0.188 0.000 2.539 203 H HA 0.222 4.777 4.556 -0.002 0.000 0.267 203 H C -0.316 175.094 175.328 0.137 0.000 0.982 203 H CA 0.093 56.207 56.048 0.111 0.000 1.146 203 H CB 0.357 30.154 29.762 0.059 0.000 1.382 203 H HN 0.605 nan 8.280 nan 0.000 0.577 204 H N 0.000 118.882 119.070 -0.314 0.000 2.539 204 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 204 H CA 0.000 55.842 56.048 -0.343 0.000 1.023 204 H CB 0.000 29.447 29.762 -0.525 0.000 1.292 204 H HN 0.000 nan 8.280 nan 0.000 0.496