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 3ftt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEKEKXLAEK WYDANFDQYL INERARAKDI CFELNHTRPS ATNKRKELID DATA SEQUENCE QLFQTTTDNV SISIPFDTDY GWNVKLGKNV YVNTNCYFXD GGQITIGDNV DATA SEQUENCE FIGPNCGFYT ATHPLNFHHR NEGFEKAGPI HIGSNTWFGG HVAVLPGVTI DATA SEQUENCE GEGSVIGAGS VVTKDIPPHS LAVGNPCKVV RKIDNDL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.733 174.700 0.054 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 3 E N 0.671 120.938 120.200 0.110 0.000 2.106 3 E HA -0.089 4.261 4.350 0.000 0.000 0.192 3 E C 1.839 178.488 176.600 0.080 0.000 0.984 3 E CA 1.179 57.692 56.400 0.187 0.000 0.806 3 E CB -0.178 29.699 29.700 0.295 0.000 0.750 3 E HN 0.725 nan 8.360 nan 0.000 0.458 4 K N 1.213 121.638 120.400 0.042 0.000 2.032 4 K HA -0.199 4.121 4.320 0.000 0.000 0.209 4 K C 1.911 178.453 176.600 -0.097 0.000 1.048 4 K CA 1.539 57.808 56.287 -0.029 0.000 0.927 4 K CB 0.037 32.506 32.500 -0.051 0.000 0.712 4 K HN 0.070 nan 8.250 nan 0.000 0.441 5 E N 0.626 120.781 120.200 -0.074 0.000 2.077 5 E HA -0.124 4.226 4.350 0.000 0.000 0.193 5 E C 0.474 177.039 176.600 -0.059 0.000 0.989 5 E CA 1.019 57.379 56.400 -0.067 0.000 0.800 5 E CB 0.096 29.765 29.700 -0.052 0.000 0.746 5 E HN 0.267 nan 8.360 nan 0.000 0.452 9 A N 0.176 122.950 122.820 -0.077 0.000 2.379 9 A HA 0.266 4.586 4.320 0.000 0.000 0.236 9 A C 0.877 178.424 177.584 -0.061 0.000 1.272 9 A CA 0.347 52.352 52.037 -0.054 0.000 0.886 9 A CB -0.223 18.754 19.000 -0.039 0.000 0.962 9 A HN 0.438 nan 8.150 nan 0.000 0.504 10 E N -0.442 119.710 120.200 -0.080 0.000 2.586 10 E HA -0.214 4.136 4.350 0.000 0.000 0.259 10 E C -0.375 176.138 176.600 -0.145 0.000 1.107 10 E CA 0.940 57.276 56.400 -0.106 0.000 0.754 10 E CB -1.547 28.094 29.700 -0.099 0.000 1.335 10 E HN 0.720 nan 8.360 nan 0.000 0.411 11 K N -0.232 120.117 120.400 -0.085 0.000 2.123 11 K HA 0.373 4.693 4.320 0.000 0.000 0.248 11 K C -0.147 176.458 176.600 0.008 0.000 0.969 11 K CA -0.780 55.466 56.287 -0.068 0.000 0.882 11 K CB 0.661 33.178 32.500 0.028 0.000 1.080 11 K HN 0.011 nan 8.250 nan 0.000 0.441 12 W N 2.467 123.812 121.300 0.076 0.000 2.264 12 W HA 0.059 4.719 4.660 0.000 0.000 0.331 12 W C 0.189 176.849 176.519 0.235 0.000 1.364 12 W CA 0.140 57.527 57.345 0.070 0.000 1.253 12 W CB -0.038 29.310 29.460 -0.187 0.000 1.215 12 W HN 0.483 nan 8.180 nan 0.000 0.561 13 Y N -0.124 120.444 120.300 0.446 0.000 2.588 13 Y HA 0.366 4.916 4.550 0.000 0.000 0.343 13 Y C -0.733 175.454 175.900 0.477 0.000 1.065 13 Y CA -1.896 56.442 58.100 0.396 0.000 1.038 13 Y CB 1.219 39.812 38.460 0.221 0.000 1.297 13 Y HN 0.231 nan 8.280 nan 0.000 0.467 14 D N 1.903 122.520 120.400 0.362 0.000 2.522 14 D HA 0.332 4.972 4.640 0.000 0.000 0.218 14 D C 0.852 177.226 176.300 0.124 0.000 1.149 14 D CA 0.343 54.415 54.000 0.121 0.000 0.981 14 D CB 0.933 41.827 40.800 0.156 0.000 1.041 14 D HN 0.825 nan 8.370 nan 0.000 0.518 15 A N 3.635 126.405 122.820 -0.084 0.000 1.933 15 A HA -0.188 4.132 4.320 0.000 0.000 0.218 15 A C 1.983 179.569 177.584 0.004 0.000 1.175 15 A CA 1.209 53.266 52.037 0.033 0.000 0.628 15 A CB -0.320 18.578 19.000 -0.169 0.000 0.814 15 A HN 0.581 nan 8.150 nan 0.000 0.444 16 N N -2.212 116.396 118.700 -0.154 0.000 2.333 16 N HA 0.046 4.786 4.740 0.000 0.000 0.178 16 N C 0.721 175.824 175.510 -0.680 0.000 1.018 16 N CA 1.036 53.811 53.050 -0.458 0.000 0.882 16 N CB -0.006 38.062 38.487 -0.697 0.000 0.984 16 N HN 0.465 nan 8.380 nan 0.000 0.434 17 F N -0.345 119.611 119.950 0.010 0.000 2.706 17 F HA 0.235 4.763 4.527 0.000 0.000 0.308 17 F C 0.202 176.040 175.800 0.063 0.000 1.095 17 F CA -0.621 57.391 58.000 0.021 0.000 1.244 17 F CB 0.208 39.199 39.000 -0.015 0.000 1.063 17 F HN -0.165 nan 8.300 nan 0.000 0.582 18 D N 0.474 121.003 120.400 0.215 0.000 2.383 18 D HA 0.015 4.655 4.640 0.000 0.000 0.252 18 D C 1.352 177.770 176.300 0.196 0.000 1.166 18 D CA 0.292 54.425 54.000 0.221 0.000 0.879 18 D CB 0.892 41.850 40.800 0.263 0.000 1.164 18 D HN -0.020 nan 8.370 nan 0.000 0.462 19 Q N 2.876 122.787 119.800 0.185 0.000 2.079 19 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 19 Q C 1.503 177.609 176.000 0.177 0.000 0.974 19 Q CA 1.121 57.017 55.803 0.156 0.000 0.840 19 Q CB -0.435 28.382 28.738 0.132 0.000 0.898 19 Q HN 0.795 nan 8.270 nan 0.000 0.430 20 Y N 1.329 121.699 120.300 0.118 0.000 2.128 20 Y HA -0.216 4.335 4.550 0.000 0.000 0.284 20 Y C 2.052 178.066 175.900 0.191 0.000 1.154 20 Y CA 1.437 59.614 58.100 0.128 0.000 1.149 20 Y CB -0.344 38.178 38.460 0.104 0.000 0.976 20 Y HN -0.007 nan 8.280 nan 0.000 0.505 21 L N -0.387 121.005 121.223 0.282 0.000 2.056 21 L HA -0.211 4.129 4.340 0.000 0.000 0.207 21 L C 2.483 179.461 176.870 0.180 0.000 1.078 21 L CA 1.348 56.365 54.840 0.295 0.000 0.749 21 L CB -0.552 41.755 42.059 0.414 0.000 0.901 21 L HN 0.291 nan 8.230 nan 0.000 0.433 22 I N 0.133 120.770 120.570 0.112 0.000 2.208 22 I HA -0.317 3.853 4.170 0.000 0.000 0.245 22 I C 2.228 178.343 176.117 -0.004 0.000 1.097 22 I CA 1.209 62.530 61.300 0.035 0.000 1.363 22 I CB -0.328 37.688 38.000 0.026 0.000 1.051 22 I HN 0.364 nan 8.210 nan 0.000 0.413 23 N N 0.476 119.169 118.700 -0.012 0.000 2.120 23 N HA -0.170 4.570 4.740 0.000 0.000 0.188 23 N C 1.774 177.250 175.510 -0.057 0.000 1.024 23 N CA 1.131 54.157 53.050 -0.040 0.000 0.852 23 N CB -0.326 38.135 38.487 -0.043 0.000 1.003 23 N HN 0.301 nan 8.380 nan 0.000 0.424 24 E N 0.974 121.121 120.200 -0.088 0.000 2.077 24 E HA -0.076 4.274 4.350 0.000 0.000 0.193 24 E C 2.042 178.643 176.600 0.002 0.000 0.989 24 E CA 0.645 57.068 56.400 0.037 0.000 0.800 24 E CB -0.162 29.654 29.700 0.193 0.000 0.746 24 E HN 0.385 nan 8.360 nan 0.000 0.452 25 R N 0.402 120.844 120.500 -0.095 0.000 2.081 25 R HA -0.063 4.277 4.340 0.000 0.000 0.235 25 R C 2.321 178.526 176.300 -0.158 0.000 1.131 25 R CA 1.204 57.143 56.100 -0.268 0.000 0.960 25 R CB -0.328 29.806 30.300 -0.278 0.000 0.856 25 R HN 0.104 nan 8.270 nan 0.000 0.436 26 A N 1.304 124.067 122.820 -0.095 0.000 1.902 26 A HA -0.194 4.126 4.320 0.000 0.000 0.217 26 A C 2.153 179.703 177.584 -0.058 0.000 1.181 26 A CA 1.278 53.269 52.037 -0.077 0.000 0.623 26 A CB -0.510 18.456 19.000 -0.057 0.000 0.818 26 A HN 0.236 nan 8.150 nan 0.000 0.443 27 R N -0.220 120.260 120.500 -0.033 0.000 2.080 27 R HA -0.156 4.184 4.340 0.000 0.000 0.236 27 R C 2.298 178.589 176.300 -0.015 0.000 1.137 27 R CA 1.728 57.826 56.100 -0.004 0.000 0.943 27 R CB -0.497 29.827 30.300 0.041 0.000 0.846 27 R HN 0.420 nan 8.270 nan 0.000 0.431 28 A N 0.850 123.644 122.820 -0.043 0.000 1.933 28 A HA -0.168 4.152 4.320 0.000 0.000 0.218 28 A C 2.099 179.638 177.584 -0.075 0.000 1.175 28 A CA 1.657 53.651 52.037 -0.072 0.000 0.628 28 A CB -0.331 18.585 19.000 -0.140 0.000 0.814 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 K N -0.232 120.116 120.400 -0.088 0.000 2.097 29 K HA -0.114 4.206 4.320 0.000 0.000 0.205 29 K C 1.326 177.924 176.600 -0.003 0.000 1.050 29 K CA 1.538 57.782 56.287 -0.072 0.000 0.938 29 K CB -0.124 32.316 32.500 -0.100 0.000 0.718 29 K HN 0.387 nan 8.250 nan 0.000 0.442 30 D N -0.138 120.257 120.400 -0.008 0.000 2.183 30 D HA -0.037 4.604 4.640 0.000 0.000 0.203 30 D C 1.682 178.038 176.300 0.093 0.000 0.969 30 D CA 0.785 54.806 54.000 0.035 0.000 0.842 30 D CB 0.073 40.867 40.800 -0.010 0.000 0.957 30 D HN 0.186 nan 8.370 nan 0.000 0.484 31 I N 0.088 120.683 120.570 0.041 0.000 2.252 31 I HA -0.268 3.902 4.170 0.000 0.000 0.245 31 I C 2.315 178.452 176.117 0.034 0.000 1.102 31 I CA 0.573 61.889 61.300 0.028 0.000 1.385 31 I CB -0.130 37.862 38.000 -0.014 0.000 1.064 31 I HN 0.068 nan 8.210 nan 0.000 0.414 32 C N 0.300 119.617 119.300 0.027 0.000 2.429 32 C HA -0.215 4.245 4.460 0.000 0.000 0.277 32 C C 2.760 177.799 174.990 0.083 0.000 1.262 32 C CA 0.656 59.692 59.018 0.030 0.000 1.733 32 C CB -1.051 26.676 27.740 -0.023 0.000 2.010 32 C HN 0.540 nan 8.230 nan 0.000 0.483 33 F N 1.819 121.775 119.950 0.009 0.000 2.102 33 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 33 F C 2.405 178.310 175.800 0.174 0.000 1.105 33 F CA 2.250 60.311 58.000 0.101 0.000 1.239 33 F CB -0.512 38.507 39.000 0.031 0.000 0.991 33 F HN 0.302 nan 8.300 nan 0.000 0.474 34 E N 0.133 120.431 120.200 0.165 0.000 2.051 34 E HA -0.270 4.080 4.350 0.000 0.000 0.192 34 E C 2.203 178.788 176.600 -0.026 0.000 0.991 34 E CA 1.481 57.916 56.400 0.057 0.000 0.799 34 E CB -0.434 29.316 29.700 0.084 0.000 0.748 34 E HN 0.429 nan 8.360 nan 0.000 0.449 35 L N 1.636 122.843 121.223 -0.027 0.000 2.012 35 L HA -0.196 4.144 4.340 0.000 0.000 0.210 35 L C 1.600 178.397 176.870 -0.121 0.000 1.073 35 L CA 1.836 56.640 54.840 -0.060 0.000 0.748 35 L CB -0.562 41.468 42.059 -0.047 0.000 0.891 35 L HN 0.139 nan 8.230 nan 0.000 0.431 36 N N -1.007 117.583 118.700 -0.183 0.000 2.512 36 N HA -0.108 4.632 4.740 0.000 0.000 0.183 36 N C 0.611 175.726 175.510 -0.659 0.000 1.073 36 N CA 0.897 53.723 53.050 -0.373 0.000 0.911 36 N CB -0.276 37.969 38.487 -0.403 0.000 0.964 36 N HN 0.613 nan 8.380 nan 0.000 0.447 37 H N -1.939 116.960 119.070 -0.285 0.000 2.581 37 H HA 0.283 4.839 4.556 0.000 0.000 0.275 37 H C -0.334 174.897 175.328 -0.161 0.000 1.126 37 H CA -0.135 55.751 56.048 -0.272 0.000 1.097 37 H CB 0.526 30.009 29.762 -0.465 0.000 1.626 37 H HN -0.147 nan 8.280 nan 0.000 0.565 38 T N 1.270 115.773 114.554 -0.084 0.000 2.767 38 T HA 0.163 4.513 4.350 0.000 0.000 0.288 38 T C 0.354 175.018 174.700 -0.060 0.000 0.963 38 T CA -0.786 61.281 62.100 -0.054 0.000 1.019 38 T CB 1.432 70.272 68.868 -0.046 0.000 0.923 38 T HN 0.338 nan 8.240 nan 0.000 0.468 39 R N 3.900 124.376 120.500 -0.041 0.000 2.538 39 R HA 0.011 4.351 4.340 0.000 0.000 0.282 39 R C -1.736 174.542 176.300 -0.036 0.000 1.009 39 R CA -1.061 55.017 56.100 -0.037 0.000 1.063 39 R CB 0.244 30.530 30.300 -0.023 0.000 0.945 39 R HN 0.328 nan 8.270 nan 0.000 0.414 40 P HA -0.129 nan 4.420 nan 0.000 0.219 40 P C 0.696 177.983 177.300 -0.021 0.000 1.146 40 P CA 1.333 64.413 63.100 -0.032 0.000 0.808 40 P CB 0.209 31.891 31.700 -0.029 0.000 0.779 41 S N -1.513 114.176 115.700 -0.017 0.000 2.603 41 S HA 0.201 4.671 4.470 0.000 0.000 0.220 41 S C 1.279 175.873 174.600 -0.011 0.000 0.967 41 S CA 0.031 58.224 58.200 -0.012 0.000 0.920 41 S CB -0.725 62.469 63.200 -0.009 0.000 0.773 41 S HN 0.068 nan 8.310 nan 0.000 0.529 42 A N 1.878 124.689 122.820 -0.015 0.000 3.091 42 A HA 0.458 4.778 4.320 0.000 0.000 0.264 42 A C 1.322 178.899 177.584 -0.012 0.000 1.673 42 A CA -0.348 51.682 52.037 -0.012 0.000 1.362 42 A CB -0.887 18.105 19.000 -0.014 0.000 1.137 42 A HN 0.366 nan 8.150 nan 0.000 0.617 43 T N 0.442 114.990 114.554 -0.009 0.000 2.684 43 T HA -0.192 4.158 4.350 0.000 0.000 0.267 43 T C 2.044 176.740 174.700 -0.007 0.000 1.036 43 T CA 1.752 63.847 62.100 -0.008 0.000 1.148 43 T CB -0.246 68.620 68.868 -0.004 0.000 0.863 43 T HN 0.784 nan 8.240 nan 0.000 0.436 44 N N 0.638 119.336 118.700 -0.004 0.000 2.142 44 N HA -0.140 4.600 4.740 0.000 0.000 0.186 44 N C 1.973 177.481 175.510 -0.003 0.000 1.023 44 N CA 1.174 54.222 53.050 -0.002 0.000 0.852 44 N CB -0.072 38.415 38.487 0.000 0.000 0.998 44 N HN 0.109 nan 8.380 nan 0.000 0.424 45 K N 1.629 122.025 120.400 -0.005 0.000 2.057 45 K HA -0.046 4.274 4.320 0.000 0.000 0.207 45 K C 2.119 178.712 176.600 -0.012 0.000 1.049 45 K CA 1.241 57.524 56.287 -0.007 0.000 0.931 45 K CB -0.192 32.303 32.500 -0.008 0.000 0.714 45 K HN 0.155 nan 8.250 nan 0.000 0.440 46 R N -0.021 120.468 120.500 -0.018 0.000 2.081 46 R HA -0.119 4.221 4.340 0.000 0.000 0.235 46 R C 2.190 178.476 176.300 -0.023 0.000 1.131 46 R CA 1.649 57.733 56.100 -0.028 0.000 0.960 46 R CB -0.300 29.980 30.300 -0.033 0.000 0.856 46 R HN 0.034 nan 8.270 nan 0.000 0.436 47 K N 1.436 121.829 120.400 -0.013 0.000 2.063 47 K HA -0.168 4.152 4.320 0.000 0.000 0.208 47 K C 1.624 178.228 176.600 0.006 0.000 1.048 47 K CA 1.721 58.007 56.287 -0.002 0.000 0.928 47 K CB -0.079 32.422 32.500 0.001 0.000 0.713 47 K HN 0.204 nan 8.250 nan 0.000 0.442 48 E N 0.037 120.238 120.200 0.003 0.000 2.058 48 E HA -0.194 4.156 4.350 0.000 0.000 0.194 48 E C 2.082 178.683 176.600 0.002 0.000 0.997 48 E CA 1.597 58.002 56.400 0.007 0.000 0.801 48 E CB -0.212 29.492 29.700 0.006 0.000 0.746 48 E HN 0.259 nan 8.360 nan 0.000 0.450 49 L N 0.611 121.827 121.223 -0.012 0.000 2.017 49 L HA -0.189 4.151 4.340 0.000 0.000 0.208 49 L C 2.512 179.346 176.870 -0.061 0.000 1.073 49 L CA 0.921 55.744 54.840 -0.029 0.000 0.745 49 L CB -0.355 41.684 42.059 -0.033 0.000 0.894 49 L HN 0.149 nan 8.230 nan 0.000 0.432 50 I N -0.117 120.419 120.570 -0.057 0.000 2.226 50 I HA -0.306 3.864 4.170 0.000 0.000 0.245 50 I C 2.037 178.170 176.117 0.027 0.000 1.100 50 I CA 1.274 62.533 61.300 -0.068 0.000 1.374 50 I CB -0.381 37.629 38.000 0.016 0.000 1.057 50 I HN 0.269 nan 8.210 nan 0.000 0.413 51 D N 0.141 120.580 120.400 0.065 0.000 2.178 51 D HA -0.214 4.426 4.640 0.000 0.000 0.202 51 D C 2.064 178.416 176.300 0.087 0.000 0.974 51 D CA 0.940 55.004 54.000 0.106 0.000 0.841 51 D CB -0.210 40.634 40.800 0.073 0.000 0.953 51 D HN 0.401 nan 8.370 nan 0.000 0.478 52 Q N -0.136 119.686 119.800 0.036 0.000 2.079 52 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 52 Q C 2.143 178.156 176.000 0.021 0.000 0.974 52 Q CA 0.756 56.580 55.803 0.035 0.000 0.840 52 Q CB -0.095 28.654 28.738 0.017 0.000 0.898 52 Q HN 0.184 nan 8.270 nan 0.000 0.430 53 L N -0.142 121.029 121.223 -0.086 0.000 2.017 53 L HA -0.112 4.228 4.340 0.000 0.000 0.208 53 L C 1.546 178.328 176.870 -0.145 0.000 1.073 53 L CA 1.755 56.470 54.840 -0.207 0.000 0.745 53 L CB -0.392 41.372 42.059 -0.492 0.000 0.894 53 L HN 0.215 nan 8.230 nan 0.000 0.432 54 F N -0.187 119.837 119.950 0.122 0.000 2.797 54 F HA 0.172 4.699 4.527 0.000 0.000 0.302 54 F C 1.100 177.003 175.800 0.170 0.000 1.130 54 F CA -0.178 57.910 58.000 0.147 0.000 1.387 54 F CB -0.674 38.388 39.000 0.102 0.000 1.107 54 F HN 0.168 nan 8.300 nan 0.000 0.577 55 Q N 0.609 120.576 119.800 0.280 0.000 2.451 55 Q HA -0.223 4.117 4.340 0.000 0.000 0.305 55 Q C 0.131 176.241 176.000 0.183 0.000 1.345 55 Q CA 0.995 56.927 55.803 0.216 0.000 0.854 55 Q CB -1.893 26.995 28.738 0.249 0.000 1.162 55 Q HN 0.372 nan 8.270 nan 0.000 0.440 56 T N -1.544 113.115 114.554 0.174 0.000 2.769 56 T HA 0.356 4.706 4.350 0.000 0.000 0.306 56 T C -1.076 173.685 174.700 0.101 0.000 1.400 56 T CA -0.293 61.883 62.100 0.126 0.000 1.007 56 T CB 2.061 71.004 68.868 0.126 0.000 1.392 56 T HN -0.006 nan 8.240 nan 0.000 0.500 57 T N 3.009 117.602 114.554 0.064 0.000 2.811 57 T HA 0.459 4.809 4.350 0.000 0.000 0.309 57 T C 0.479 175.198 174.700 0.031 0.000 1.005 57 T CA -0.472 61.655 62.100 0.046 0.000 0.955 57 T CB 0.087 68.973 68.868 0.031 0.000 0.970 57 T HN 0.794 nan 8.240 nan 0.000 0.496 58 T N 0.585 115.160 114.554 0.035 0.000 2.860 58 T HA 0.316 4.666 4.350 0.000 0.000 0.299 58 T C -0.262 174.425 174.700 -0.021 0.000 1.045 58 T CA -0.819 61.280 62.100 -0.001 0.000 1.071 58 T CB 0.985 69.854 68.868 0.002 0.000 0.985 58 T HN 0.358 nan 8.240 nan 0.000 0.537 59 D N 1.522 121.892 120.400 -0.049 0.000 2.446 59 D HA 0.198 4.838 4.640 0.000 0.000 0.251 59 D C 0.114 176.361 176.300 -0.089 0.000 1.137 59 D CA -0.354 53.615 54.000 -0.052 0.000 0.890 59 D CB -0.356 40.417 40.800 -0.044 0.000 1.071 59 D HN 0.688 nan 8.370 nan 0.000 0.528 60 N N 2.784 121.436 118.700 -0.080 0.000 2.727 60 N HA -0.173 4.567 4.740 0.000 0.000 0.251 60 N C -1.503 173.875 175.510 -0.219 0.000 1.040 60 N CA 0.480 53.461 53.050 -0.115 0.000 0.712 60 N CB -0.997 37.432 38.487 -0.097 0.000 0.912 60 N HN 0.158 nan 8.380 nan 0.000 0.545 61 V N 1.348 121.159 119.914 -0.171 0.000 2.348 61 V HA 0.412 4.532 4.120 0.000 0.000 0.270 61 V C 0.476 176.485 176.094 -0.141 0.000 1.037 61 V CA -0.171 62.008 62.300 -0.202 0.000 0.872 61 V CB 1.252 32.972 31.823 -0.171 0.000 1.002 61 V HN 0.510 nan 8.190 nan 0.000 0.464 62 S N 6.577 122.187 115.700 -0.150 0.000 2.433 62 S HA 0.695 5.165 4.470 0.000 0.000 0.310 62 S C -0.815 173.739 174.600 -0.076 0.000 1.097 62 S CA -0.720 57.444 58.200 -0.060 0.000 1.103 62 S CB 1.171 64.398 63.200 0.044 0.000 0.992 62 S HN 0.386 nan 8.310 nan 0.000 0.469 63 I N 2.971 123.476 120.570 -0.107 0.000 2.382 63 I HA 0.355 4.525 4.170 0.000 0.000 0.286 63 I C 0.360 176.418 176.117 -0.098 0.000 1.002 63 I CA -0.402 60.792 61.300 -0.178 0.000 1.135 63 I CB 1.178 38.966 38.000 -0.354 0.000 1.288 63 I HN 0.759 nan 8.210 nan 0.000 0.448 64 S N 7.353 123.024 115.700 -0.049 0.000 2.489 64 S HA 0.552 5.022 4.470 0.000 0.000 0.277 64 S C 0.090 174.679 174.600 -0.019 0.000 1.230 64 S CA -0.671 57.517 58.200 -0.020 0.000 1.053 64 S CB 0.223 63.431 63.200 0.013 0.000 0.955 64 S HN 0.455 nan 8.310 nan 0.000 0.488 65 I N 3.694 124.242 120.570 -0.037 0.000 2.720 65 I HA 0.554 4.724 4.170 0.000 0.000 0.287 65 I C -2.168 173.916 176.117 -0.054 0.000 1.090 65 I CA -2.119 59.152 61.300 -0.048 0.000 1.384 65 I CB 0.329 38.271 38.000 -0.098 0.000 1.420 65 I HN 0.371 nan 8.210 nan 0.000 0.575 66 P HA 0.261 nan 4.420 nan 0.000 0.276 66 P C -1.287 176.018 177.300 0.009 0.000 1.244 66 P CA 0.053 63.110 63.100 -0.073 0.000 0.801 66 P CB 1.010 32.640 31.700 -0.116 0.000 1.006 67 F N 0.740 120.582 119.950 -0.180 0.000 2.599 67 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 67 F C -1.383 174.294 175.800 -0.206 0.000 1.076 67 F CA -0.632 57.245 58.000 -0.205 0.000 0.937 67 F CB 2.193 41.069 39.000 -0.207 0.000 1.282 67 F HN 0.182 nan 8.300 nan 0.000 0.460 68 D N 1.973 121.636 120.400 -1.229 0.000 2.756 68 D HA 0.538 5.178 4.640 0.000 0.000 0.226 68 D C -1.542 174.213 176.300 -0.909 0.000 1.186 68 D CA 0.097 53.566 54.000 -0.886 0.000 0.845 68 D CB 2.559 42.861 40.800 -0.830 0.000 1.610 68 D HN 0.702 nan 8.370 nan 0.000 0.465 69 T N 1.042 115.358 114.554 -0.396 0.000 2.840 69 T HA 0.326 4.676 4.350 0.000 0.000 0.317 69 T C -0.452 174.232 174.700 -0.028 0.000 1.401 69 T CA -0.483 61.591 62.100 -0.043 0.000 1.028 69 T CB 1.384 70.300 68.868 0.079 0.000 1.317 69 T HN 0.185 nan 8.240 nan 0.000 0.495 70 D N 0.562 120.951 120.400 -0.018 0.000 2.269 70 D HA 0.174 4.814 4.640 0.000 0.000 0.220 70 D C 0.931 176.816 176.300 -0.692 0.000 0.962 70 D CA 1.366 55.172 54.000 -0.324 0.000 0.884 70 D CB 0.180 40.796 40.800 -0.306 0.000 1.023 70 D HN 0.578 nan 8.370 nan 0.000 0.484 71 Y N -0.906 119.233 120.300 -0.268 0.000 2.638 71 Y HA 0.310 4.860 4.550 0.000 0.000 0.275 71 Y C 2.040 177.611 175.900 -0.548 0.000 1.122 71 Y CA 0.464 58.205 58.100 -0.598 0.000 1.266 71 Y CB 0.470 38.200 38.460 -1.217 0.000 1.317 71 Y HN 0.069 nan 8.280 nan 0.000 0.501 72 G N 0.838 109.563 108.800 -0.124 0.000 2.990 72 G HA2 -0.334 3.626 3.960 0.000 0.000 0.225 72 G HA3 -0.334 3.626 3.960 0.000 0.000 0.225 72 G C 1.279 176.345 174.900 0.277 0.000 1.304 72 G CA 0.477 45.638 45.100 0.101 0.000 0.816 72 G HN 0.533 nan 8.290 nan 0.000 0.528 73 W N 0.840 122.308 121.300 0.280 0.000 2.611 73 W HA 0.248 4.908 4.660 -0.000 0.000 0.251 73 W C 1.158 177.791 176.519 0.190 0.000 1.265 73 W CA 0.812 58.293 57.345 0.227 0.000 1.295 73 W CB -0.402 29.156 29.460 0.163 0.000 1.129 73 W HN 0.329 nan 8.180 nan 0.000 0.630 74 N N 1.023 119.798 118.700 0.126 0.000 2.251 74 N HA 0.096 4.836 4.740 0.000 0.000 0.217 74 N C -0.775 174.797 175.510 0.104 0.000 1.124 74 N CA 0.063 53.184 53.050 0.118 0.000 0.843 74 N CB 0.193 38.591 38.487 -0.149 0.000 1.024 74 N HN -0.177 nan 8.380 nan 0.000 0.501 75 V N 1.754 121.782 119.914 0.190 0.000 2.350 75 V HA 0.332 4.452 4.120 0.000 0.000 0.276 75 V C -0.158 175.956 176.094 0.033 0.000 1.028 75 V CA -0.769 61.608 62.300 0.128 0.000 0.860 75 V CB 1.287 33.282 31.823 0.285 0.000 0.990 75 V HN -0.055 nan 8.190 nan 0.000 0.453 76 K N 6.119 126.497 120.400 -0.037 0.000 2.240 76 K HA 0.637 4.957 4.320 0.000 0.000 0.271 76 K C -0.941 175.593 176.600 -0.110 0.000 1.018 76 K CA -0.297 55.962 56.287 -0.046 0.000 0.874 76 K CB 2.097 34.583 32.500 -0.023 0.000 1.098 76 K HN 0.498 nan 8.250 nan 0.000 0.458 77 L N 1.424 122.566 121.223 -0.136 0.000 2.346 77 L HA 0.477 4.817 4.340 0.000 0.000 0.276 77 L C 1.041 177.843 176.870 -0.114 0.000 1.006 77 L CA -0.794 53.945 54.840 -0.168 0.000 0.817 77 L CB 2.016 43.908 42.059 -0.278 0.000 1.272 77 L HN 0.668 nan 8.230 nan 0.000 0.421 78 G N 1.652 110.391 108.800 -0.101 0.000 2.516 78 G HA2 0.289 4.249 3.960 0.000 0.000 0.276 78 G HA3 0.289 4.249 3.960 0.000 0.000 0.276 78 G C -0.604 174.230 174.900 -0.110 0.000 1.390 78 G CA -0.588 44.462 45.100 -0.082 0.000 1.050 78 G HN 0.662 nan 8.290 nan 0.000 0.519 79 K N -0.943 119.399 120.400 -0.097 0.000 2.087 79 K HA 0.324 4.644 4.320 0.000 0.000 0.255 79 K C -0.495 175.992 176.600 -0.188 0.000 0.988 79 K CA -0.556 55.658 56.287 -0.123 0.000 0.915 79 K CB 0.664 33.119 32.500 -0.075 0.000 1.043 79 K HN 0.337 nan 8.250 nan 0.000 0.457 80 N N -0.527 118.002 118.700 -0.285 0.000 2.699 80 N HA -0.128 4.612 4.740 0.000 0.000 0.257 80 N C -1.501 173.498 175.510 -0.851 0.000 1.077 80 N CA 0.564 53.299 53.050 -0.525 0.000 0.702 80 N CB -1.377 36.973 38.487 -0.228 0.000 0.886 80 N HN 0.421 nan 8.380 nan 0.000 0.549 81 V N 1.668 121.102 119.914 -0.801 0.000 2.409 81 V HA 0.418 4.538 4.120 0.000 0.000 0.291 81 V C -0.319 175.379 176.094 -0.661 0.000 1.020 81 V CA -0.629 61.319 62.300 -0.587 0.000 0.848 81 V CB 1.046 32.703 31.823 -0.277 0.000 0.990 81 V HN 0.191 nan 8.190 nan 0.000 0.430 82 Y N 3.561 123.757 120.300 -0.172 0.000 2.345 82 Y HA 0.610 5.160 4.550 0.000 0.000 0.331 82 Y C -0.061 175.841 175.900 0.003 0.000 0.959 82 Y CA -1.002 57.026 58.100 -0.121 0.000 1.204 82 Y CB 1.727 40.062 38.460 -0.208 0.000 1.135 82 Y HN 0.343 nan 8.280 nan 0.000 0.477 83 V N 4.101 124.073 119.914 0.097 0.000 2.334 83 V HA 0.261 4.381 4.120 0.000 0.000 0.281 83 V C 0.008 176.147 176.094 0.075 0.000 1.016 83 V CA -0.889 61.461 62.300 0.083 0.000 0.832 83 V CB 0.942 32.749 31.823 -0.026 0.000 0.999 83 V HN 0.744 nan 8.190 nan 0.000 0.439 84 N N 2.114 120.884 118.700 0.118 0.000 2.366 84 N HA 0.162 4.902 4.740 0.000 0.000 0.277 84 N C 0.395 175.943 175.510 0.063 0.000 1.275 84 N CA -0.089 53.021 53.050 0.100 0.000 0.964 84 N CB 1.265 39.835 38.487 0.138 0.000 1.167 84 N HN 0.629 nan 8.380 nan 0.000 0.568 85 T N 0.905 115.491 114.554 0.052 0.000 2.946 85 T HA -0.030 4.320 4.350 0.000 0.000 0.311 85 T C 0.475 175.183 174.700 0.014 0.000 1.063 85 T CA 0.520 62.636 62.100 0.027 0.000 1.139 85 T CB -0.355 68.525 68.868 0.020 0.000 0.994 85 T HN 0.678 nan 8.240 nan 0.000 0.547 86 N N 2.461 121.156 118.700 -0.007 0.000 2.758 86 N HA -0.156 4.585 4.740 0.000 0.000 0.248 86 N C -0.728 174.748 175.510 -0.056 0.000 1.076 86 N CA 0.633 53.657 53.050 -0.043 0.000 0.696 86 N CB -1.985 36.474 38.487 -0.047 0.000 0.979 86 N HN 0.568 nan 8.380 nan 0.000 0.550 87 C N 0.917 120.185 119.300 -0.054 0.000 2.398 87 C HA 0.591 5.051 4.460 0.000 0.000 0.364 87 C C 0.058 174.902 174.990 -0.243 0.000 1.219 87 C CA -0.613 58.333 59.018 -0.120 0.000 2.312 87 C CB 0.561 28.225 27.740 -0.127 0.000 2.428 87 C HN 0.418 nan 8.230 nan 0.000 0.564 88 Y N 2.786 122.888 120.300 -0.330 0.000 2.329 88 Y HA 0.638 5.188 4.550 0.000 0.000 0.328 88 Y C -1.117 174.775 175.900 -0.014 0.000 0.992 88 Y CA -1.527 56.387 58.100 -0.309 0.000 1.151 88 Y CB 0.223 38.628 38.460 -0.091 0.000 1.150 88 Y HN 0.547 nan 8.280 nan 0.000 0.450 92 G N 0.845 109.755 108.800 0.183 0.000 2.469 92 G HA2 0.065 4.025 3.960 0.000 0.000 0.219 92 G HA3 0.065 4.025 3.960 0.000 0.000 0.219 92 G C 0.917 175.784 174.900 -0.056 0.000 1.150 92 G CA 0.841 45.999 45.100 0.097 0.000 0.763 92 G HN 0.512 nan 8.290 nan 0.000 0.561 93 G N -0.648 108.146 108.800 -0.009 0.000 2.356 93 G HA2 0.461 4.421 3.960 0.000 0.000 0.298 93 G HA3 0.461 4.421 3.960 0.000 0.000 0.298 93 G C -0.257 174.608 174.900 -0.058 0.000 1.145 93 G CA -0.488 44.585 45.100 -0.044 0.000 0.850 93 G HN 0.402 nan 8.290 nan 0.000 0.487 94 Q N 0.832 120.588 119.800 -0.072 0.000 2.304 94 Q HA 0.112 4.452 4.340 0.000 0.000 0.301 94 Q C -0.295 175.605 176.000 -0.166 0.000 1.063 94 Q CA 0.464 56.215 55.803 -0.086 0.000 0.947 94 Q CB 0.328 29.019 28.738 -0.077 0.000 1.201 94 Q HN 0.446 nan 8.270 nan 0.000 0.389 95 I N 3.896 124.378 120.570 -0.147 0.000 2.355 95 I HA 0.222 4.392 4.170 0.000 0.000 0.288 95 I C -0.524 175.447 176.117 -0.245 0.000 0.999 95 I CA -0.476 60.685 61.300 -0.231 0.000 1.163 95 I CB 1.803 39.684 38.000 -0.198 0.000 1.316 95 I HN 0.532 nan 8.210 nan 0.000 0.454 96 T N 7.436 121.791 114.554 -0.331 0.000 2.758 96 T HA 0.603 4.953 4.350 0.000 0.000 0.285 96 T C -0.145 174.443 174.700 -0.187 0.000 0.981 96 T CA -0.269 61.693 62.100 -0.229 0.000 0.965 96 T CB 0.919 69.654 68.868 -0.222 0.000 0.927 96 T HN 0.268 nan 8.240 nan 0.000 0.448 97 I N 2.518 123.001 120.570 -0.146 0.000 2.436 97 I HA 0.489 4.659 4.170 0.000 0.000 0.289 97 I C 1.123 177.203 176.117 -0.062 0.000 1.010 97 I CA -0.873 60.360 61.300 -0.112 0.000 1.098 97 I CB 1.811 39.730 38.000 -0.136 0.000 1.266 97 I HN 0.697 nan 8.210 nan 0.000 0.434 98 G N 4.288 113.076 108.800 -0.020 0.000 2.486 98 G HA2 0.157 4.117 3.960 0.000 0.000 0.272 98 G HA3 0.157 4.117 3.960 0.000 0.000 0.272 98 G C -0.471 174.419 174.900 -0.017 0.000 1.426 98 G CA -0.354 44.743 45.100 -0.005 0.000 1.058 98 G HN 0.524 nan 8.290 nan 0.000 0.531 99 D N 0.322 120.720 120.400 -0.003 0.000 2.264 99 D HA 0.217 4.857 4.640 0.000 0.000 0.249 99 D C 0.098 176.407 176.300 0.016 0.000 1.070 99 D CA -0.088 53.901 54.000 -0.018 0.000 0.912 99 D CB 0.713 41.511 40.800 -0.003 0.000 1.193 99 D HN 0.325 nan 8.370 nan 0.000 0.427 100 N N 0.199 118.885 118.700 -0.023 0.000 2.699 100 N HA -0.138 4.602 4.740 0.000 0.000 0.257 100 N C -1.340 174.255 175.510 0.141 0.000 1.077 100 N CA 0.313 53.397 53.050 0.056 0.000 0.702 100 N CB -0.943 37.634 38.487 0.150 0.000 0.886 100 N HN 0.112 nan 8.380 nan 0.000 0.549 101 V N 1.623 121.551 119.914 0.024 0.000 2.487 101 V HA 0.533 4.654 4.120 0.000 0.000 0.298 101 V C 0.005 176.207 176.094 0.181 0.000 1.028 101 V CA -0.569 61.858 62.300 0.213 0.000 0.860 101 V CB 1.452 33.380 31.823 0.174 0.000 0.991 101 V HN 0.180 nan 8.190 nan 0.000 0.427 102 F N 5.176 125.402 119.950 0.461 0.000 2.361 102 F HA 0.605 5.132 4.527 0.000 0.000 0.364 102 F C 0.149 176.293 175.800 0.573 0.000 1.117 102 F CA -0.393 57.903 58.000 0.492 0.000 1.071 102 F CB 1.248 40.456 39.000 0.348 0.000 1.188 102 F HN 0.247 nan 8.300 nan 0.000 0.464 103 I N 3.173 124.072 120.570 0.548 0.000 2.362 103 I HA 0.406 4.576 4.170 0.000 0.000 0.289 103 I C 0.772 177.109 176.117 0.367 0.000 0.994 103 I CA -0.513 61.048 61.300 0.435 0.000 1.158 103 I CB 1.280 39.427 38.000 0.244 0.000 1.315 103 I HN 0.671 nan 8.210 nan 0.000 0.451 104 G N 7.082 116.112 108.800 0.382 0.000 2.653 104 G HA2 0.367 4.327 3.960 0.000 0.000 0.265 104 G HA3 0.367 4.327 3.960 0.000 0.000 0.265 104 G C -2.578 172.438 174.900 0.193 0.000 1.237 104 G CA -0.942 44.341 45.100 0.306 0.000 0.946 104 G HN 0.331 nan 8.290 nan 0.000 0.522 105 P HA 0.067 nan 4.420 nan 0.000 0.274 105 P C 0.021 177.370 177.300 0.080 0.000 1.231 105 P CA -0.169 63.000 63.100 0.115 0.000 0.790 105 P CB 0.720 32.497 31.700 0.127 0.000 0.951 106 N N -0.302 118.399 118.700 0.001 0.000 2.735 106 N HA -0.142 4.598 4.740 0.000 0.000 0.248 106 N C -1.256 174.207 175.510 -0.078 0.000 1.083 106 N CA 0.380 53.378 53.050 -0.087 0.000 0.703 106 N CB -1.834 36.500 38.487 -0.255 0.000 1.005 106 N HN 0.344 nan 8.380 nan 0.000 0.550 107 C N -0.296 118.962 119.300 -0.070 0.000 2.350 107 C HA 0.855 5.315 4.460 0.000 0.000 0.348 107 C C 1.218 176.060 174.990 -0.247 0.000 1.260 107 C CA -0.110 58.830 59.018 -0.132 0.000 1.966 107 C CB 0.879 28.509 27.740 -0.182 0.000 2.380 107 C HN 0.544 nan 8.230 nan 0.000 0.535 108 G N 2.396 111.016 108.800 -0.300 0.000 2.544 108 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 108 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 108 G C -1.166 173.333 174.900 -0.669 0.000 1.316 108 G CA -0.097 44.689 45.100 -0.524 0.000 0.944 108 G HN 0.488 nan 8.290 nan 0.000 0.489 109 F N 2.393 122.017 119.950 -0.544 0.000 2.347 109 F HA 0.420 4.947 4.527 0.000 0.000 0.366 109 F C -0.911 174.712 175.800 -0.295 0.000 1.107 109 F CA -1.892 55.854 58.000 -0.422 0.000 1.058 109 F CB 1.255 40.060 39.000 -0.325 0.000 1.236 109 F HN 0.284 nan 8.300 nan 0.000 0.456 110 Y N 0.736 121.063 120.300 0.045 0.000 2.334 110 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 110 Y C 1.309 177.192 175.900 -0.029 0.000 0.960 110 Y CA -1.504 56.568 58.100 -0.046 0.000 1.164 110 Y CB 1.303 39.749 38.460 -0.024 0.000 1.155 110 Y HN 0.544 nan 8.280 nan 0.000 0.478 111 T N -1.599 113.021 114.554 0.109 0.000 3.069 111 T HA 0.515 4.865 4.350 0.000 0.000 0.252 111 T C 0.661 175.397 174.700 0.060 0.000 1.053 111 T CA 0.019 62.152 62.100 0.055 0.000 0.964 111 T CB 0.014 68.894 68.868 0.019 0.000 1.005 111 T HN 0.546 nan 8.240 nan 0.000 0.532 112 A N 1.596 124.458 122.820 0.071 0.000 2.320 112 A HA 0.614 4.934 4.320 0.000 0.000 0.287 112 A C 0.159 177.769 177.584 0.044 0.000 1.181 112 A CA -0.436 51.625 52.037 0.040 0.000 0.831 112 A CB 0.291 19.301 19.000 0.017 0.000 1.102 112 A HN 0.337 nan 8.150 nan 0.000 0.513 113 T N 3.437 117.995 114.554 0.007 0.000 2.824 113 T HA 0.463 4.813 4.350 0.000 0.000 0.280 113 T C -0.263 174.484 174.700 0.079 0.000 0.995 113 T CA -0.221 61.923 62.100 0.074 0.000 1.009 113 T CB 0.424 69.312 68.868 0.034 0.000 0.955 113 T HN 0.677 nan 8.240 nan 0.000 0.452 114 H N 2.064 121.269 119.070 0.225 0.000 2.525 114 H HA 0.343 4.899 4.556 0.000 0.000 0.340 114 H C -2.251 173.285 175.328 0.347 0.000 1.168 114 H CA -2.058 54.161 56.048 0.285 0.000 1.247 114 H CB 1.247 31.105 29.762 0.161 0.000 1.568 114 H HN 0.325 nan 8.280 nan 0.000 0.536 115 P HA -0.012 nan 4.420 nan 0.000 0.267 115 P C 0.949 178.369 177.300 0.199 0.000 1.200 115 P CA 0.055 63.251 63.100 0.160 0.000 0.772 115 P CB 0.886 32.543 31.700 -0.071 0.000 0.855 116 L N 0.601 121.927 121.223 0.172 0.000 2.093 116 L HA -0.082 4.258 4.340 0.000 0.000 0.208 116 L C 1.410 178.344 176.870 0.108 0.000 1.085 116 L CA 0.965 55.886 54.840 0.136 0.000 0.755 116 L CB -0.526 41.604 42.059 0.118 0.000 0.904 116 L HN 0.514 nan 8.230 nan 0.000 0.435 117 N N 0.776 119.521 118.700 0.075 0.000 2.452 117 N HA -0.083 4.657 4.740 0.000 0.000 0.266 117 N C 0.908 176.407 175.510 -0.018 0.000 1.175 117 N CA -0.118 52.919 53.050 -0.021 0.000 0.945 117 N CB 1.207 39.656 38.487 -0.063 0.000 1.063 117 N HN 0.134 nan 8.380 nan 0.000 0.472 118 F N 4.374 124.294 119.950 -0.050 0.000 2.365 118 F HA -0.023 4.504 4.527 0.000 0.000 0.300 118 F C 1.753 177.477 175.800 -0.127 0.000 1.090 118 F CA 0.881 58.819 58.000 -0.104 0.000 1.408 118 F CB -0.571 38.325 39.000 -0.173 0.000 1.060 118 F HN 0.529 nan 8.300 nan 0.000 0.534 119 H N 0.003 118.849 119.070 -0.373 0.000 2.357 119 H HA -0.104 4.452 4.556 0.000 0.000 0.301 119 H C 1.911 177.201 175.328 -0.063 0.000 1.082 119 H CA 2.291 58.209 56.048 -0.218 0.000 1.342 119 H CB -0.804 28.685 29.762 -0.455 0.000 1.389 119 H HN 0.527 nan 8.280 nan 0.000 0.511 120 H N 0.125 119.249 119.070 0.090 0.000 2.363 120 H HA -0.036 4.520 4.556 0.000 0.000 0.301 120 H C 2.636 178.054 175.328 0.151 0.000 1.074 120 H CA 0.837 56.942 56.048 0.096 0.000 1.354 120 H CB 0.318 30.022 29.762 -0.096 0.000 1.397 120 H HN 0.127 nan 8.280 nan 0.000 0.516 121 R N 0.962 121.607 120.500 0.243 0.000 2.081 121 R HA -0.141 4.199 4.340 0.000 0.000 0.235 121 R C 1.553 177.971 176.300 0.196 0.000 1.131 121 R CA 1.659 57.898 56.100 0.233 0.000 0.960 121 R CB 0.044 30.467 30.300 0.204 0.000 0.856 121 R HN 0.278 nan 8.270 nan 0.000 0.436 122 N N 1.005 119.811 118.700 0.176 0.000 2.289 122 N HA -0.153 4.587 4.740 0.000 0.000 0.184 122 N C 0.994 176.584 175.510 0.132 0.000 1.016 122 N CA 1.281 54.415 53.050 0.140 0.000 0.872 122 N CB -0.073 38.500 38.487 0.144 0.000 0.973 122 N HN 0.465 nan 8.380 nan 0.000 0.433 123 E N -0.654 119.618 120.200 0.121 0.000 2.418 123 E HA 0.073 4.423 4.350 0.000 0.000 0.197 123 E C 0.876 177.431 176.600 -0.076 0.000 1.026 123 E CA 0.468 56.880 56.400 0.020 0.000 0.862 123 E CB 0.049 29.744 29.700 -0.008 0.000 0.799 123 E HN 0.431 nan 8.360 nan 0.000 0.518 124 G N 0.507 109.297 108.800 -0.016 0.000 2.163 124 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 124 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 124 G C -0.085 174.752 174.900 -0.106 0.000 0.991 124 G CA -0.554 44.530 45.100 -0.027 0.000 0.653 124 G HN 0.109 nan 8.290 nan 0.000 0.518 125 F N 1.675 121.663 119.950 0.063 0.000 2.471 125 F HA 0.608 5.135 4.527 0.000 0.000 0.353 125 F C 1.034 176.838 175.800 0.008 0.000 1.113 125 F CA 0.066 58.068 58.000 0.003 0.000 1.262 125 F CB 0.714 39.686 39.000 -0.046 0.000 1.146 125 F HN 0.160 nan 8.300 nan 0.000 0.578 126 E N 1.112 121.373 120.200 0.102 0.000 2.429 126 E HA 0.433 4.783 4.350 0.000 0.000 0.276 126 E C -1.340 175.283 176.600 0.039 0.000 0.953 126 E CA -1.309 55.069 56.400 -0.038 0.000 0.787 126 E CB 3.083 32.518 29.700 -0.442 0.000 1.307 126 E HN 0.382 nan 8.360 nan 0.000 0.458 127 K N 0.761 121.107 120.400 -0.089 0.000 2.482 127 K HA 0.645 4.965 4.320 0.000 0.000 0.251 127 K C -1.759 174.816 176.600 -0.042 0.000 0.936 127 K CA -0.520 55.621 56.287 -0.244 0.000 0.791 127 K CB 1.793 33.667 32.500 -1.042 0.000 1.213 127 K HN 0.539 nan 8.250 nan 0.000 0.428 128 A N 2.378 125.241 122.820 0.071 0.000 2.292 128 A HA 0.671 4.991 4.320 0.000 0.000 0.319 128 A C -0.207 177.358 177.584 -0.032 0.000 1.206 128 A CA -0.505 51.560 52.037 0.046 0.000 0.835 128 A CB 1.198 20.226 19.000 0.047 0.000 1.164 128 A HN 0.742 nan 8.150 nan 0.000 0.505 129 G N 3.010 111.795 108.800 -0.025 0.000 2.533 129 G HA2 0.580 4.540 3.960 0.000 0.000 0.310 129 G HA3 0.580 4.540 3.960 0.000 0.000 0.310 129 G C -3.066 171.816 174.900 -0.029 0.000 1.266 129 G CA -1.471 43.610 45.100 -0.032 0.000 0.967 129 G HN 0.469 nan 8.290 nan 0.000 0.493 130 P HA 0.158 nan 4.420 nan 0.000 0.267 130 P C -0.183 177.062 177.300 -0.091 0.000 1.200 130 P CA 0.029 63.081 63.100 -0.080 0.000 0.772 130 P CB 1.064 32.727 31.700 -0.063 0.000 0.855 131 I N 2.703 123.150 120.570 -0.205 0.000 2.404 131 I HA 0.276 4.446 4.170 0.000 0.000 0.293 131 I C -0.014 175.883 176.117 -0.366 0.000 0.992 131 I CA -0.565 60.599 61.300 -0.226 0.000 1.149 131 I CB 1.151 38.977 38.000 -0.290 0.000 1.315 131 I HN 0.382 nan 8.210 nan 0.000 0.446 132 H N 6.253 125.224 119.070 -0.166 0.000 2.587 132 H HA 0.544 5.100 4.556 0.000 0.000 0.325 132 H C -0.794 174.445 175.328 -0.148 0.000 1.012 132 H CA -0.299 55.666 56.048 -0.138 0.000 1.213 132 H CB 1.496 31.205 29.762 -0.089 0.000 1.431 132 H HN 0.384 nan 8.280 nan 0.000 0.492 133 I N 2.861 123.387 120.570 -0.073 0.000 2.355 133 I HA 0.321 4.491 4.170 0.000 0.000 0.288 133 I C 0.975 177.111 176.117 0.033 0.000 0.999 133 I CA -0.549 60.731 61.300 -0.033 0.000 1.163 133 I CB 1.571 39.491 38.000 -0.133 0.000 1.316 133 I HN 0.692 nan 8.210 nan 0.000 0.454 134 G N 3.998 112.829 108.800 0.052 0.000 2.606 134 G HA2 0.237 4.197 3.960 0.000 0.000 0.252 134 G HA3 0.237 4.197 3.960 0.000 0.000 0.252 134 G C 0.026 174.963 174.900 0.060 0.000 1.206 134 G CA -0.318 44.803 45.100 0.034 0.000 0.861 134 G HN 0.569 nan 8.290 nan 0.000 0.561 135 S N 0.372 116.099 115.700 0.045 0.000 2.580 135 S HA 0.091 4.561 4.470 0.000 0.000 0.266 135 S C 0.688 175.345 174.600 0.094 0.000 1.354 135 S CA -0.032 58.207 58.200 0.066 0.000 1.008 135 S CB 0.260 63.490 63.200 0.049 0.000 0.898 135 S HN 0.719 nan 8.310 nan 0.000 0.555 136 N N 0.399 119.185 118.700 0.143 0.000 2.740 136 N HA -0.139 4.601 4.740 0.000 0.000 0.248 136 N C -0.223 175.405 175.510 0.197 0.000 1.062 136 N CA 1.254 54.414 53.050 0.183 0.000 0.704 136 N CB -1.991 36.578 38.487 0.137 0.000 0.968 136 N HN 0.852 nan 8.380 nan 0.000 0.547 137 T N -3.769 110.943 114.554 0.264 0.000 2.932 137 T HA 0.659 5.009 4.350 0.000 0.000 0.289 137 T C -0.667 174.308 174.700 0.459 0.000 1.039 137 T CA -0.836 61.413 62.100 0.248 0.000 1.024 137 T CB 2.651 71.636 68.868 0.195 0.000 1.090 137 T HN 0.299 nan 8.240 nan 0.000 0.496 138 W N 2.613 123.951 121.300 0.064 0.000 2.900 138 W HA 0.683 5.343 4.660 0.000 0.000 0.336 138 W C -2.738 173.750 176.519 -0.052 0.000 1.064 138 W CA -2.769 54.668 57.345 0.154 0.000 1.237 138 W CB 1.028 30.509 29.460 0.036 0.000 1.391 138 W HN 0.664 nan 8.180 nan 0.000 0.468 139 F N 4.836 124.892 119.950 0.176 0.000 2.444 139 F HA 0.639 5.166 4.527 0.000 0.000 0.342 139 F C 1.267 176.994 175.800 -0.122 0.000 1.121 139 F CA -0.677 57.303 58.000 -0.033 0.000 0.997 139 F CB 1.554 40.672 39.000 0.197 0.000 1.130 139 F HN 0.494 nan 8.300 nan 0.000 0.454 140 G N 1.364 110.047 108.800 -0.195 0.000 2.684 140 G HA2 0.404 4.364 3.960 0.000 0.000 0.255 140 G HA3 0.404 4.364 3.960 0.000 0.000 0.255 140 G C 0.313 175.308 174.900 0.159 0.000 1.219 140 G CA -0.354 44.720 45.100 -0.042 0.000 0.901 140 G HN 0.904 nan 8.290 nan 0.000 0.548 141 G N -2.410 106.497 108.800 0.179 0.000 2.594 141 G HA2 0.380 4.340 3.960 0.000 0.000 0.243 141 G HA3 0.380 4.340 3.960 0.000 0.000 0.243 141 G C 0.294 175.365 174.900 0.286 0.000 1.229 141 G CA 0.105 45.346 45.100 0.235 0.000 0.843 141 G HN 0.998 nan 8.290 nan 0.000 0.578 142 H N -2.208 116.907 119.070 0.074 0.000 2.903 142 H HA -0.174 4.382 4.556 0.000 0.000 0.285 142 H C -0.089 175.284 175.328 0.074 0.000 1.231 142 H CA 0.384 56.471 56.048 0.066 0.000 1.135 142 H CB -1.587 28.209 29.762 0.056 0.000 1.328 142 H HN 0.249 nan 8.280 nan 0.000 0.388 143 V N 0.515 120.532 119.914 0.172 0.000 2.509 143 V HA 0.615 4.735 4.120 0.000 0.000 0.284 143 V C 0.590 176.747 176.094 0.106 0.000 1.047 143 V CA 0.173 62.576 62.300 0.171 0.000 0.952 143 V CB 1.721 33.714 31.823 0.283 0.000 0.988 143 V HN 0.448 nan 8.190 nan 0.000 0.469 144 A N 4.671 127.547 122.820 0.092 0.000 2.331 144 A HA 0.834 5.154 4.320 0.000 0.000 0.320 144 A C -0.939 176.670 177.584 0.041 0.000 1.138 144 A CA -0.515 51.520 52.037 -0.004 0.000 0.790 144 A CB 1.584 20.631 19.000 0.079 0.000 1.206 144 A HN 0.623 nan 8.150 nan 0.000 0.470 145 V N 4.092 123.997 119.914 -0.015 0.000 2.448 145 V HA 0.380 4.500 4.120 0.000 0.000 0.295 145 V C -0.213 175.876 176.094 -0.009 0.000 1.025 145 V CA -0.659 61.635 62.300 -0.010 0.000 0.859 145 V CB 1.376 33.115 31.823 -0.139 0.000 0.988 145 V HN 0.785 nan 8.190 nan 0.000 0.431 146 L N 5.187 126.435 121.223 0.041 0.000 2.431 146 L HA 0.559 4.899 4.340 0.000 0.000 0.260 146 L C -2.261 174.639 176.870 0.050 0.000 1.098 146 L CA -2.000 52.897 54.840 0.094 0.000 0.800 146 L CB 1.180 43.297 42.059 0.097 0.000 1.210 146 L HN 0.371 nan 8.230 nan 0.000 0.465 147 P HA 0.135 nan 4.420 nan 0.000 0.266 147 P C 0.593 177.898 177.300 0.008 0.000 1.195 147 P CA 0.673 63.792 63.100 0.031 0.000 0.768 147 P CB 0.513 32.236 31.700 0.038 0.000 0.838 148 G N 0.833 109.629 108.800 -0.007 0.000 2.179 148 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 148 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 148 G C 0.108 175.012 174.900 0.006 0.000 0.977 148 G CA -0.099 45.001 45.100 0.001 0.000 0.641 148 G HN 0.528 nan 8.290 nan 0.000 0.533 149 V N 1.193 121.100 119.914 -0.012 0.000 2.607 149 V HA 0.613 4.733 4.120 0.000 0.000 0.289 149 V C 0.693 176.777 176.094 -0.016 0.000 1.053 149 V CA 0.393 62.683 62.300 -0.017 0.000 0.996 149 V CB 1.662 33.467 31.823 -0.030 0.000 0.995 149 V HN 0.277 nan 8.190 nan 0.000 0.476 150 T N 5.933 120.483 114.554 -0.006 0.000 2.807 150 T HA 0.656 5.006 4.350 0.000 0.000 0.279 150 T C -0.469 174.220 174.700 -0.017 0.000 0.993 150 T CA -0.132 61.969 62.100 0.003 0.000 0.970 150 T CB 1.032 69.888 68.868 -0.020 0.000 0.950 150 T HN 0.360 nan 8.240 nan 0.000 0.441 151 I N 2.722 123.286 120.570 -0.009 0.000 2.382 151 I HA 0.447 4.617 4.170 0.000 0.000 0.286 151 I C 1.048 177.148 176.117 -0.028 0.000 1.002 151 I CA -0.397 60.894 61.300 -0.014 0.000 1.135 151 I CB 1.465 39.491 38.000 0.043 0.000 1.288 151 I HN 0.715 nan 8.210 nan 0.000 0.448 152 G N 4.494 113.256 108.800 -0.064 0.000 2.594 152 G HA2 0.225 4.185 3.960 0.000 0.000 0.243 152 G HA3 0.225 4.185 3.960 0.000 0.000 0.243 152 G C -0.101 174.724 174.900 -0.126 0.000 1.229 152 G CA -0.509 44.535 45.100 -0.093 0.000 0.843 152 G HN 0.752 nan 8.290 nan 0.000 0.578 153 E N -0.405 119.704 120.200 -0.151 0.000 2.442 153 E HA 0.342 4.693 4.350 0.000 0.000 0.262 153 E C 1.072 177.475 176.600 -0.328 0.000 1.004 153 E CA 0.048 56.350 56.400 -0.163 0.000 0.928 153 E CB 0.362 29.991 29.700 -0.118 0.000 0.937 153 E HN 1.320 nan 8.360 nan 0.000 0.446 154 G N 2.454 111.169 108.800 -0.142 0.000 2.159 154 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 154 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 154 G C 0.087 174.970 174.900 -0.028 0.000 0.977 154 G CA 0.248 45.309 45.100 -0.065 0.000 0.652 154 G HN 0.571 nan 8.290 nan 0.000 0.531 155 S N -1.152 114.499 115.700 -0.081 0.000 2.646 155 S HA 0.728 5.198 4.470 0.000 0.000 0.276 155 S C 0.105 174.636 174.600 -0.115 0.000 1.222 155 S CA -0.396 57.747 58.200 -0.094 0.000 1.014 155 S CB 2.425 65.540 63.200 -0.141 0.000 0.991 155 S HN 0.716 nan 8.310 nan 0.000 0.533 156 V N 3.248 123.074 119.914 -0.148 0.000 2.531 156 V HA 0.463 4.583 4.120 0.000 0.000 0.301 156 V C -1.007 174.871 176.094 -0.361 0.000 1.034 156 V CA -0.648 61.516 62.300 -0.226 0.000 0.865 156 V CB 1.637 33.406 31.823 -0.090 0.000 0.995 156 V HN 0.670 nan 8.190 nan 0.000 0.424 157 I N 3.947 124.190 120.570 -0.545 0.000 2.389 157 I HA 0.463 4.633 4.170 0.000 0.000 0.288 157 I C 0.917 176.786 176.117 -0.414 0.000 0.999 157 I CA -0.125 60.915 61.300 -0.433 0.000 1.129 157 I CB 1.350 39.063 38.000 -0.477 0.000 1.288 157 I HN 0.709 nan 8.210 nan 0.000 0.444 158 G N 4.368 112.992 108.800 -0.292 0.000 2.544 158 G HA2 0.409 4.369 3.960 0.000 0.000 0.242 158 G HA3 0.409 4.369 3.960 0.000 0.000 0.242 158 G C 0.281 175.093 174.900 -0.147 0.000 1.247 158 G CA -0.316 44.629 45.100 -0.259 0.000 0.840 158 G HN 0.819 nan 8.290 nan 0.000 0.578 159 A N -0.091 122.656 122.820 -0.121 0.000 2.561 159 A HA 0.507 4.827 4.320 0.000 0.000 0.234 159 A C 1.725 179.313 177.584 0.007 0.000 1.055 159 A CA 1.284 53.307 52.037 -0.023 0.000 0.756 159 A CB -0.307 18.681 19.000 -0.020 0.000 0.986 159 A HN 2.630 nan 8.150 nan 0.000 0.505 160 G N 1.384 110.229 108.800 0.075 0.000 2.179 160 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 160 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 160 G C 0.548 175.494 174.900 0.078 0.000 0.977 160 G CA 0.479 45.631 45.100 0.088 0.000 0.641 160 G HN 1.240 nan 8.290 nan 0.000 0.533 161 S N -0.607 115.131 115.700 0.063 0.000 2.572 161 S HA 0.475 4.945 4.470 0.000 0.000 0.279 161 S C 0.402 175.051 174.600 0.081 0.000 1.341 161 S CA 0.015 58.246 58.200 0.052 0.000 1.043 161 S CB 2.053 65.268 63.200 0.025 0.000 0.887 161 S HN 0.750 nan 8.310 nan 0.000 0.516 162 V N 3.823 123.778 119.914 0.069 0.000 2.304 162 V HA 0.243 4.363 4.120 0.000 0.000 0.278 162 V C -0.393 175.739 176.094 0.064 0.000 1.018 162 V CA -0.668 61.680 62.300 0.079 0.000 0.814 162 V CB 1.239 33.112 31.823 0.083 0.000 1.021 162 V HN 0.676 nan 8.190 nan 0.000 0.440 163 V N 4.747 124.702 119.914 0.068 0.000 2.339 163 V HA 0.199 4.319 4.120 0.000 0.000 0.261 163 V C 1.364 177.483 176.094 0.041 0.000 1.058 163 V CA 0.397 62.725 62.300 0.048 0.000 0.897 163 V CB 0.693 32.549 31.823 0.055 0.000 1.052 163 V HN 1.007 nan 8.190 nan 0.000 0.480 164 T N 1.054 115.630 114.554 0.036 0.000 3.014 164 T HA 0.292 4.642 4.350 0.000 0.000 0.250 164 T C 0.556 175.271 174.700 0.024 0.000 1.060 164 T CA 0.087 62.210 62.100 0.038 0.000 1.040 164 T CB 0.348 69.241 68.868 0.042 0.000 0.971 164 T HN 0.514 nan 8.240 nan 0.000 0.497 165 K N 1.023 121.431 120.400 0.014 0.000 2.443 165 K HA 0.482 4.803 4.320 0.000 0.000 0.251 165 K C -1.588 175.010 176.600 -0.004 0.000 0.972 165 K CA -1.050 55.240 56.287 0.005 0.000 0.833 165 K CB 1.477 33.979 32.500 0.005 0.000 1.317 165 K HN -0.048 nan 8.250 nan 0.000 0.441 166 D N 1.380 121.774 120.400 -0.009 0.000 2.443 166 D HA 0.088 4.728 4.640 0.000 0.000 0.239 166 D C -0.201 176.085 176.300 -0.022 0.000 1.136 166 D CA 0.335 54.325 54.000 -0.018 0.000 0.879 166 D CB 0.507 41.294 40.800 -0.022 0.000 1.195 166 D HN 0.204 nan 8.370 nan 0.000 0.443 167 I N 3.438 123.989 120.570 -0.031 0.000 2.362 167 I HA 0.250 4.420 4.170 0.000 0.000 0.289 167 I C -2.172 173.917 176.117 -0.048 0.000 0.994 167 I CA -2.355 58.920 61.300 -0.041 0.000 1.158 167 I CB 1.297 39.262 38.000 -0.059 0.000 1.315 167 I HN -0.018 nan 8.210 nan 0.000 0.451 168 P HA 0.235 nan 4.420 nan 0.000 0.272 168 P C -2.517 174.744 177.300 -0.065 0.000 1.240 168 P CA -1.148 61.928 63.100 -0.039 0.000 0.791 168 P CB -0.372 31.318 31.700 -0.017 0.000 0.978 169 P HA -0.058 nan 4.420 nan 0.000 0.268 169 P C -0.179 177.038 177.300 -0.138 0.000 1.208 169 P CA 0.729 63.700 63.100 -0.216 0.000 0.777 169 P CB -0.231 31.328 31.700 -0.235 0.000 0.875 170 H N -2.184 116.883 119.070 -0.005 0.000 2.713 170 H HA -0.113 4.443 4.556 0.000 0.000 0.311 170 H C -0.557 174.765 175.328 -0.010 0.000 1.175 170 H CA 0.722 56.770 56.048 -0.001 0.000 1.143 170 H CB -2.179 27.585 29.762 0.003 0.000 1.434 170 H HN 0.274 nan 8.280 nan 0.000 0.418 171 S N 0.480 116.193 115.700 0.021 0.000 2.513 171 S HA 0.516 4.986 4.470 0.000 0.000 0.299 171 S C 0.078 174.659 174.600 -0.031 0.000 1.087 171 S CA -0.899 57.301 58.200 -0.001 0.000 1.012 171 S CB 2.662 65.847 63.200 -0.024 0.000 1.044 171 S HN 0.280 nan 8.310 nan 0.000 0.485 172 L N 3.283 124.489 121.223 -0.028 0.000 2.275 172 L HA 0.822 5.162 4.340 0.000 0.000 0.288 172 L C -0.385 176.444 176.870 -0.070 0.000 1.046 172 L CA 0.034 54.841 54.840 -0.056 0.000 0.805 172 L CB 0.391 42.430 42.059 -0.033 0.000 1.193 172 L HN 0.759 nan 8.230 nan 0.000 0.426 173 A N 4.616 127.373 122.820 -0.105 0.000 2.486 173 A HA 0.847 5.167 4.320 0.000 0.000 0.300 173 A C -1.631 175.892 177.584 -0.102 0.000 1.048 173 A CA -0.474 51.510 52.037 -0.089 0.000 0.696 173 A CB 1.876 20.824 19.000 -0.087 0.000 1.278 173 A HN 0.844 nan 8.150 nan 0.000 0.405 174 V N 0.615 120.487 119.914 -0.069 0.000 3.178 174 V HA 0.914 5.034 4.120 0.000 0.000 0.302 174 V C 0.042 176.117 176.094 -0.031 0.000 1.262 174 V CA 0.992 63.255 62.300 -0.062 0.000 1.030 174 V CB 2.106 33.889 31.823 -0.068 0.000 1.074 174 V HN 2.805 nan 8.190 nan 0.000 0.438 175 G N 3.041 111.831 108.800 -0.017 0.000 2.381 175 G HA2 0.126 4.086 3.960 0.000 0.000 0.672 175 G HA3 0.126 4.086 3.960 0.000 0.000 0.672 175 G C -1.641 173.268 174.900 0.015 0.000 1.324 175 G CA -0.152 44.947 45.100 -0.001 0.000 0.975 175 G HN 1.337 nan 8.290 nan 0.000 0.593 176 N N 1.382 120.095 118.700 0.022 0.000 2.569 176 N HA 0.601 5.341 4.740 0.000 0.000 0.254 176 N C -1.819 173.708 175.510 0.028 0.000 1.004 176 N CA -1.310 51.760 53.050 0.033 0.000 0.904 176 N CB 1.367 39.879 38.487 0.043 0.000 1.165 176 N HN 0.638 nan 8.380 nan 0.000 0.513 177 P HA 0.210 nan 4.420 nan 0.000 0.277 177 P C -0.132 177.178 177.300 0.017 0.000 1.240 177 P CA -0.481 62.635 63.100 0.027 0.000 0.798 177 P CB 0.895 32.610 31.700 0.026 0.000 0.979 178 C N 2.710 122.019 119.300 0.016 0.000 2.629 178 C HA 0.229 4.689 4.460 0.000 0.000 0.410 178 C C 0.301 175.287 174.990 -0.006 0.000 1.339 178 C CA 0.042 59.061 59.018 0.002 0.000 1.810 178 C CB -1.704 26.037 27.740 0.001 0.000 2.549 178 C HN 0.445 nan 8.230 nan 0.000 0.589 179 K N 4.792 125.183 120.400 -0.015 0.000 2.422 179 K HA 0.484 4.804 4.320 0.000 0.000 0.251 179 K C -0.901 175.684 176.600 -0.024 0.000 0.933 179 K CA -0.728 55.550 56.287 -0.015 0.000 0.798 179 K CB 1.941 34.436 32.500 -0.008 0.000 1.238 179 K HN 0.470 nan 8.250 nan 0.000 0.428 180 V N 3.103 123.003 119.914 -0.023 0.000 2.599 180 V HA -0.073 4.047 4.120 0.000 0.000 0.300 180 V C 1.248 177.330 176.094 -0.020 0.000 1.034 180 V CA 0.270 62.555 62.300 -0.026 0.000 1.115 180 V CB 0.913 32.724 31.823 -0.019 0.000 0.934 180 V HN 0.664 nan 8.190 nan 0.000 0.485 181 V N 5.067 124.966 119.914 -0.024 0.000 2.436 181 V HA 0.170 4.290 4.120 0.000 0.000 0.240 181 V C 0.745 176.833 176.094 -0.011 0.000 1.040 181 V CA 1.429 63.718 62.300 -0.018 0.000 1.052 181 V CB -0.281 31.528 31.823 -0.024 0.000 0.707 181 V HN 1.071 nan 8.190 nan 0.000 0.469 182 R N -0.651 119.843 120.500 -0.010 0.000 2.752 182 R HA 0.430 4.770 4.340 0.000 0.000 0.277 182 R C -1.382 174.921 176.300 0.005 0.000 1.024 182 R CA -0.990 55.109 56.100 -0.001 0.000 0.866 182 R CB 1.128 31.428 30.300 0.000 0.000 1.278 182 R HN -0.068 nan 8.270 nan 0.000 0.473 183 K N 0.873 121.281 120.400 0.013 0.000 2.202 183 K HA 0.365 4.685 4.320 0.000 0.000 0.264 183 K C -0.206 176.413 176.600 0.031 0.000 1.010 183 K CA -0.320 55.984 56.287 0.028 0.000 0.940 183 K CB 0.734 33.250 32.500 0.027 0.000 0.983 183 K HN 0.325 nan 8.250 nan 0.000 0.475 184 I N 2.172 122.775 120.570 0.056 0.000 2.336 184 I HA 0.059 4.229 4.170 0.000 0.000 0.292 184 I C -0.267 175.871 176.117 0.036 0.000 0.991 184 I CA -0.731 60.602 61.300 0.056 0.000 1.227 184 I CB 1.296 39.347 38.000 0.086 0.000 1.366 184 I HN 0.376 nan 8.210 nan 0.000 0.466 185 D N 6.471 126.877 120.400 0.009 0.000 2.344 185 D HA 0.073 4.713 4.640 0.000 0.000 0.253 185 D C 0.276 176.568 176.300 -0.015 0.000 1.255 185 D CA 0.163 54.150 54.000 -0.022 0.000 0.894 185 D CB 0.668 41.458 40.800 -0.017 0.000 1.067 185 D HN 0.395 nan 8.370 nan 0.000 0.492 186 N N 1.893 120.563 118.700 -0.049 0.000 2.279 186 N HA 0.001 4.741 4.740 0.000 0.000 0.226 186 N C -0.247 175.243 175.510 -0.033 0.000 1.126 186 N CA -0.187 52.857 53.050 -0.011 0.000 0.846 186 N CB 0.580 39.102 38.487 0.059 0.000 1.050 186 N HN 0.353 nan 8.380 nan 0.000 0.502 187 D N 0.596 120.968 120.400 -0.048 0.000 2.382 187 D HA 0.074 4.714 4.640 0.000 0.000 0.240 187 D C 1.242 177.534 176.300 -0.014 0.000 1.146 187 D CA 0.011 53.989 54.000 -0.037 0.000 0.897 187 D CB 0.966 41.743 40.800 -0.038 0.000 1.197 187 D HN 0.014 nan 8.370 nan 0.000 0.432 188 L N 0.000 121.218 121.223 -0.009 0.000 2.949 188 L HA 0.000 4.340 4.340 0.000 0.000 0.249 188 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 188 L CB 0.000 42.060 42.059 0.002 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502