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 1v0c_1_A DATA FIRST_RESID 21 DATA SEQUENCE DSVTLRLMTE HDLAMLYEWL NRSHIVEWWG XXXARPTLAD VQEQYLPSVL DATA SEQUENCE AQESVTPYIA MLNGEPIGYA QSYVALGSGD GWWEEETDPG VRGIDQLLAN DATA SEQUENCE ASQLGKGLGT KLVRALVELL FNDPEVTKIQ TDPSPSNLRA IRCYEKAGFE DATA SEQUENCE RQGTVTTPDG PAVYMVQTRQ AFERTRSDA 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.297 176.300 -0.005 0.000 2.045 21 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 21 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 22 S N 0.382 116.081 115.700 -0.002 0.000 2.438 22 S HA 0.607 5.067 4.470 -0.016 0.000 0.293 22 S C -0.767 173.832 174.600 -0.000 0.000 1.141 22 S CA -0.494 57.706 58.200 -0.000 0.000 1.080 22 S CB 0.567 63.769 63.200 0.003 0.000 0.978 22 S HN 0.269 nan 8.310 nan 0.000 0.479 23 V N 6.190 126.102 119.914 -0.004 0.000 2.406 23 V HA 0.440 4.551 4.120 -0.016 0.000 0.272 23 V C 0.752 176.842 176.094 -0.007 0.000 1.043 23 V CA -0.424 61.872 62.300 -0.006 0.000 0.915 23 V CB 0.907 32.722 31.823 -0.014 0.000 0.988 23 V HN 1.019 nan 8.190 nan 0.000 0.466 24 T N 3.535 118.088 114.554 -0.001 0.000 2.940 24 T HA 0.837 5.177 4.350 -0.016 0.000 0.288 24 T C -0.759 173.937 174.700 -0.006 0.000 1.045 24 T CA -0.873 61.224 62.100 -0.005 0.000 1.018 24 T CB 1.731 70.603 68.868 0.008 0.000 1.151 24 T HN 0.275 nan 8.240 nan 0.000 0.529 25 L N 1.507 122.716 121.223 -0.025 0.000 2.362 25 L HA 0.668 4.999 4.340 -0.016 0.000 0.275 25 L C 0.249 177.151 176.870 0.054 0.000 0.998 25 L CA -1.099 53.730 54.840 -0.018 0.000 0.820 25 L CB 1.857 43.802 42.059 -0.191 0.000 1.270 25 L HN 0.808 nan 8.230 nan 0.000 0.415 26 R N 2.790 123.365 120.500 0.126 0.000 2.832 26 R HA 0.751 5.082 4.340 -0.016 0.000 0.271 26 R C -0.984 175.456 176.300 0.233 0.000 0.996 26 R CA -0.997 55.195 56.100 0.152 0.000 0.977 26 R CB 1.267 31.632 30.300 0.109 0.000 1.168 26 R HN 0.374 nan 8.270 nan 0.000 0.482 27 L N 1.990 123.324 121.223 0.186 0.000 2.483 27 L HA 0.141 4.472 4.340 -0.016 0.000 0.276 27 L C 0.764 177.685 176.870 0.085 0.000 1.213 27 L CA 0.025 54.929 54.840 0.107 0.000 0.843 27 L CB 0.427 42.515 42.059 0.048 0.000 1.107 27 L HN 0.576 nan 8.230 nan 0.000 0.487 28 M N 2.501 122.128 119.600 0.045 0.000 2.235 28 M HA 0.240 4.710 4.480 -0.016 0.000 0.351 28 M C 0.186 176.522 176.300 0.060 0.000 1.178 28 M CA -0.174 55.176 55.300 0.084 0.000 1.143 28 M CB 1.119 33.805 32.600 0.143 0.000 1.530 28 M HN 0.798 nan 8.290 nan 0.000 0.461 29 T N -0.520 114.074 114.554 0.067 0.000 2.927 29 T HA 0.296 4.637 4.350 -0.016 0.000 0.286 29 T C 0.681 175.372 174.700 -0.015 0.000 1.040 29 T CA -0.752 61.375 62.100 0.044 0.000 1.010 29 T CB 1.348 70.295 68.868 0.132 0.000 1.177 29 T HN 0.841 nan 8.240 nan 0.000 0.546 30 E N -0.446 119.683 120.200 -0.119 0.000 2.171 30 E HA -0.249 4.092 4.350 -0.016 0.000 0.197 30 E C 1.548 178.017 176.600 -0.218 0.000 0.997 30 E CA 1.354 57.635 56.400 -0.198 0.000 0.810 30 E CB -0.194 29.336 29.700 -0.283 0.000 0.738 30 E HN 0.679 nan 8.360 nan 0.000 0.467 31 H N -0.027 119.030 119.070 -0.022 0.000 2.521 31 H HA -0.058 4.488 4.556 -0.016 0.000 0.286 31 H C 0.963 176.255 175.328 -0.061 0.000 1.034 31 H CA 1.016 57.043 56.048 -0.035 0.000 1.278 31 H CB 0.176 29.923 29.762 -0.024 0.000 1.386 31 H HN 0.274 nan 8.280 nan 0.000 0.567 32 D N 0.342 120.753 120.400 0.018 0.000 2.350 32 D HA 0.030 4.660 4.640 -0.016 0.000 0.213 32 D C 2.155 178.363 176.300 -0.153 0.000 1.031 32 D CA -0.044 53.912 54.000 -0.073 0.000 0.861 32 D CB 0.461 41.232 40.800 -0.048 0.000 0.926 32 D HN 0.327 nan 8.370 nan 0.000 0.520 33 L N 0.905 122.065 121.223 -0.105 0.000 2.093 33 L HA -0.121 4.210 4.340 -0.016 0.000 0.208 33 L C 2.590 179.389 176.870 -0.118 0.000 1.085 33 L CA 1.045 55.816 54.840 -0.115 0.000 0.755 33 L CB -0.369 41.649 42.059 -0.069 0.000 0.904 33 L HN -0.024 nan 8.230 nan 0.000 0.435 34 A N -0.205 122.559 122.820 -0.093 0.000 1.902 34 A HA -0.271 4.040 4.320 -0.016 0.000 0.217 34 A C 2.351 179.879 177.584 -0.093 0.000 1.181 34 A CA 1.917 53.932 52.037 -0.036 0.000 0.623 34 A CB -0.527 18.457 19.000 -0.026 0.000 0.818 34 A HN 0.431 nan 8.150 nan 0.000 0.443 35 M N -0.990 118.450 119.600 -0.266 0.000 2.117 35 M HA -0.136 4.335 4.480 -0.016 0.000 0.262 35 M C 2.026 177.790 176.300 -0.893 0.000 1.065 35 M CA 1.965 56.929 55.300 -0.559 0.000 1.114 35 M CB -0.186 32.033 32.600 -0.634 0.000 1.361 35 M HN 0.384 nan 8.290 nan 0.000 0.408 36 L N 0.074 120.879 121.223 -0.697 0.000 2.083 36 L HA -0.203 4.128 4.340 -0.016 0.000 0.209 36 L C 2.269 178.922 176.870 -0.361 0.000 1.083 36 L CA 1.909 56.391 54.840 -0.596 0.000 0.752 36 L CB -1.264 40.489 42.059 -0.511 0.000 0.899 36 L HN 0.523 nan 8.230 nan 0.000 0.433 37 Y N 0.683 120.778 120.300 -0.341 0.000 2.128 37 Y HA -0.291 4.250 4.550 -0.015 0.000 0.284 37 Y C 2.556 178.368 175.900 -0.147 0.000 1.154 37 Y CA 2.293 60.265 58.100 -0.214 0.000 1.149 37 Y CB -0.547 37.822 38.460 -0.152 0.000 0.976 37 Y HN 0.511 nan 8.280 nan 0.000 0.505 38 E N -0.560 119.371 120.200 -0.448 0.000 2.058 38 E HA -0.243 4.097 4.350 -0.016 0.000 0.194 38 E C 1.969 178.488 176.600 -0.135 0.000 0.997 38 E CA 1.751 57.912 56.400 -0.397 0.000 0.801 38 E CB -0.554 29.031 29.700 -0.191 0.000 0.746 38 E HN 0.562 nan 8.360 nan 0.000 0.450 39 W N 0.894 122.042 121.300 -0.252 0.000 2.318 39 W HA -0.158 4.491 4.660 -0.020 0.000 0.313 39 W C 2.177 178.507 176.519 -0.316 0.000 1.221 39 W CA 0.719 57.917 57.345 -0.246 0.000 1.266 39 W CB -1.039 28.275 29.460 -0.244 0.000 1.150 39 W HN 0.193 nan 8.180 nan 0.000 0.496 40 L N 0.560 121.712 121.223 -0.118 0.000 2.622 40 L HA -0.090 4.240 4.340 -0.016 0.000 0.233 40 L C 1.324 178.110 176.870 -0.140 0.000 1.156 40 L CA 0.727 55.450 54.840 -0.196 0.000 0.866 40 L CB -0.628 41.295 42.059 -0.227 0.000 0.980 40 L HN 0.032 nan 8.230 nan 0.000 0.448 41 N N -0.107 118.487 118.700 -0.177 0.000 2.187 41 N HA 0.117 4.848 4.740 -0.016 0.000 0.212 41 N C 0.115 175.560 175.510 -0.108 0.000 1.152 41 N CA -0.042 52.916 53.050 -0.154 0.000 0.872 41 N CB 0.701 39.035 38.487 -0.256 0.000 1.025 41 N HN 0.277 nan 8.380 nan 0.000 0.514 42 R N 0.886 121.324 120.500 -0.103 0.000 2.438 42 R HA 0.084 4.415 4.340 -0.016 0.000 0.287 42 R C 1.641 177.896 176.300 -0.075 0.000 1.077 42 R CA -0.055 56.012 56.100 -0.055 0.000 1.034 42 R CB 0.855 31.150 30.300 -0.008 0.000 0.993 42 R HN 0.100 nan 8.270 nan 0.000 0.459 43 S N 2.311 118.018 115.700 0.012 0.000 2.383 43 S HA -0.226 4.235 4.470 -0.016 0.000 0.229 43 S C 1.842 176.453 174.600 0.018 0.000 1.030 43 S CA 1.483 59.688 58.200 0.008 0.000 1.002 43 S CB -0.422 62.793 63.200 0.025 0.000 0.829 43 S HN 0.867 nan 8.310 nan 0.000 0.467 44 H N 0.951 120.026 119.070 0.008 0.000 2.521 44 H HA 0.162 4.708 4.556 -0.017 0.000 0.286 44 H C 1.796 177.198 175.328 0.123 0.000 1.034 44 H CA 1.232 57.314 56.048 0.057 0.000 1.278 44 H CB -0.389 29.403 29.762 0.049 0.000 1.386 44 H HN 0.513 nan 8.280 nan 0.000 0.567 45 I N 0.359 120.672 120.570 -0.429 0.000 2.556 45 I HA -0.134 4.026 4.170 -0.016 0.000 0.251 45 I C 2.591 178.717 176.117 0.015 0.000 1.105 45 I CA 0.302 61.467 61.300 -0.225 0.000 1.436 45 I CB 0.047 37.800 38.000 -0.412 0.000 1.139 45 I HN -0.024 nan 8.210 nan 0.000 0.438 46 V N 1.187 121.076 119.914 -0.041 0.000 2.370 46 V HA -0.362 3.748 4.120 -0.016 0.000 0.252 46 V C 2.457 178.539 176.094 -0.020 0.000 1.068 46 V CA 2.283 64.588 62.300 0.008 0.000 1.061 46 V CB -0.731 31.077 31.823 -0.025 0.000 0.656 46 V HN 0.508 nan 8.190 nan 0.000 0.455 47 E N -1.231 118.896 120.200 -0.122 0.000 2.085 47 E HA -0.260 4.081 4.350 -0.016 0.000 0.194 47 E C 1.836 178.153 176.600 -0.472 0.000 0.994 47 E CA 2.156 58.322 56.400 -0.389 0.000 0.801 47 E CB -0.111 29.254 29.700 -0.560 0.000 0.743 47 E HN 0.807 nan 8.360 nan 0.000 0.453 48 W N -1.258 120.121 121.300 0.131 0.000 2.998 48 W HA 0.243 4.914 4.660 0.018 0.000 0.336 48 W C 0.302 176.956 176.519 0.224 0.000 1.112 48 W CA -0.978 56.464 57.345 0.161 0.000 1.682 48 W CB 0.618 30.181 29.460 0.172 0.000 1.065 48 W HN 0.032 nan 8.180 nan 0.000 0.570 49 W N 1.726 123.149 121.300 0.204 0.000 2.619 49 W HA 0.520 5.166 4.660 -0.024 0.000 0.327 49 W C -0.120 176.467 176.519 0.114 0.000 1.027 49 W CA -0.287 57.159 57.345 0.168 0.000 1.233 49 W CB 1.362 30.906 29.460 0.141 0.000 1.370 49 W HN -0.002 nan 8.180 nan 0.000 0.453 55 R N -0.366 120.180 120.500 0.077 0.000 2.974 55 R HA -0.128 4.202 4.340 -0.016 0.000 0.258 55 R C -2.421 173.939 176.300 0.099 0.000 0.892 55 R CA 0.880 57.017 56.100 0.061 0.000 0.664 55 R CB -1.628 28.696 30.300 0.041 0.000 1.478 55 R HN 0.615 nan 8.270 nan 0.000 0.498 56 P HA 0.026 nan 4.420 nan 0.000 0.275 56 P C 0.464 177.905 177.300 0.234 0.000 1.227 56 P CA -0.132 63.068 63.100 0.167 0.000 0.781 56 P CB 0.898 32.715 31.700 0.195 0.000 0.906 57 T N 0.303 114.955 114.554 0.163 0.000 2.748 57 T HA -0.001 4.339 4.350 -0.016 0.000 0.304 57 T C 1.325 175.987 174.700 -0.063 0.000 1.041 57 T CA -0.588 61.579 62.100 0.112 0.000 1.033 57 T CB 0.181 69.058 68.868 0.015 0.000 0.995 57 T HN 0.193 nan 8.240 nan 0.000 0.536 58 L N 1.528 122.423 121.223 -0.547 0.000 2.012 58 L HA 0.032 4.362 4.340 -0.016 0.000 0.210 58 L C 2.766 179.457 176.870 -0.297 0.000 1.073 58 L CA 2.459 56.809 54.840 -0.816 0.000 0.748 58 L CB -1.672 39.838 42.059 -0.915 0.000 0.891 58 L HN 0.939 nan 8.230 nan 0.000 0.431 59 A N -0.971 121.739 122.820 -0.183 0.000 1.898 59 A HA -0.205 4.106 4.320 -0.016 0.000 0.216 59 A C 1.971 179.538 177.584 -0.030 0.000 1.181 59 A CA 1.673 53.656 52.037 -0.090 0.000 0.620 59 A CB -0.841 18.119 19.000 -0.067 0.000 0.819 59 A HN 0.530 nan 8.150 nan 0.000 0.442 60 D N -0.019 120.382 120.400 0.003 0.000 2.126 60 D HA -0.156 4.475 4.640 -0.016 0.000 0.190 60 D C 2.057 178.427 176.300 0.118 0.000 1.001 60 D CA 1.777 55.815 54.000 0.063 0.000 0.841 60 D CB -0.670 40.189 40.800 0.097 0.000 0.949 60 D HN 0.214 nan 8.370 nan 0.000 0.446 61 V N 0.665 120.657 119.914 0.129 0.000 2.343 61 V HA -0.255 3.855 4.120 -0.016 0.000 0.247 61 V C 2.493 178.679 176.094 0.154 0.000 1.051 61 V CA 1.674 64.094 62.300 0.200 0.000 1.036 61 V CB -0.548 31.323 31.823 0.080 0.000 0.654 61 V HN 0.213 nan 8.190 nan 0.000 0.451 62 Q N 0.034 119.855 119.800 0.036 0.000 2.124 62 Q HA -0.216 4.114 4.340 -0.016 0.000 0.202 62 Q C 2.249 178.263 176.000 0.023 0.000 0.977 62 Q CA 1.837 57.644 55.803 0.007 0.000 0.850 62 Q CB -0.114 28.597 28.738 -0.046 0.000 0.901 62 Q HN 0.866 nan 8.270 nan 0.000 0.429 63 E N -0.141 120.073 120.200 0.023 0.000 2.318 63 E HA -0.110 4.231 4.350 -0.016 0.000 0.193 63 E C 1.509 178.109 176.600 -0.001 0.000 0.998 63 E CA 0.421 56.825 56.400 0.006 0.000 0.859 63 E CB 0.088 29.785 29.700 -0.004 0.000 0.812 63 E HN 0.395 nan 8.360 nan 0.000 0.492 64 Q N -0.360 119.449 119.800 0.015 0.000 2.297 64 Q HA 0.060 4.391 4.340 -0.016 0.000 0.203 64 Q C 0.711 176.582 176.000 -0.215 0.000 0.931 64 Q CA 0.746 56.487 55.803 -0.104 0.000 0.885 64 Q CB 0.236 28.897 28.738 -0.129 0.000 0.991 64 Q HN 0.334 nan 8.270 nan 0.000 0.498 65 Y N -0.130 120.173 120.300 0.004 0.000 2.467 65 Y HA 0.171 4.711 4.550 -0.018 0.000 0.250 65 Y C 0.222 176.126 175.900 0.005 0.000 1.155 65 Y CA -0.812 57.295 58.100 0.011 0.000 1.249 65 Y CB 0.660 39.098 38.460 -0.037 0.000 1.146 65 Y HN 0.064 nan 8.280 nan 0.000 0.524 66 L N 3.458 124.741 121.223 0.099 0.000 2.667 66 L HA -0.017 4.314 4.340 -0.016 0.000 0.278 66 L C -1.709 175.182 176.870 0.035 0.000 1.217 66 L CA -1.149 53.715 54.840 0.041 0.000 0.935 66 L CB 0.654 42.716 42.059 0.005 0.000 1.193 66 L HN -0.053 nan 8.230 nan 0.000 0.493 67 P HA -0.191 nan 4.420 nan 0.000 0.217 67 P C 1.493 178.793 177.300 0.001 0.000 1.148 67 P CA 1.820 64.932 63.100 0.020 0.000 0.828 67 P CB 0.115 31.819 31.700 0.007 0.000 0.783 68 S N -1.795 113.902 115.700 -0.005 0.000 2.406 68 S HA -0.081 4.380 4.470 -0.016 0.000 0.228 68 S C 1.951 176.545 174.600 -0.011 0.000 1.020 68 S CA 1.048 59.242 58.200 -0.009 0.000 0.965 68 S CB -1.542 61.652 63.200 -0.011 0.000 0.798 68 S HN -0.039 nan 8.310 nan 0.000 0.488 69 V N 2.073 121.979 119.914 -0.013 0.000 2.379 69 V HA -0.028 4.083 4.120 -0.016 0.000 0.245 69 V C 2.535 178.611 176.094 -0.031 0.000 1.044 69 V CA 1.530 63.816 62.300 -0.023 0.000 1.036 69 V CB -0.789 31.017 31.823 -0.028 0.000 0.664 69 V HN 0.454 nan 8.190 nan 0.000 0.453 70 L N 0.186 121.393 121.223 -0.027 0.000 2.127 70 L HA -0.183 4.148 4.340 -0.016 0.000 0.211 70 L C 2.716 179.577 176.870 -0.017 0.000 1.089 70 L CA 1.414 56.236 54.840 -0.030 0.000 0.757 70 L CB -0.782 41.280 42.059 0.005 0.000 0.899 70 L HN 0.378 nan 8.230 nan 0.000 0.434 71 A N -0.218 122.596 122.820 -0.010 0.000 1.940 71 A HA -0.278 4.033 4.320 -0.016 0.000 0.219 71 A C 2.146 179.729 177.584 -0.001 0.000 1.176 71 A CA 1.714 53.748 52.037 -0.005 0.000 0.631 71 A CB -0.467 18.529 19.000 -0.005 0.000 0.814 71 A HN 0.521 nan 8.150 nan 0.000 0.446 72 Q N -0.722 119.074 119.800 -0.007 0.000 2.488 72 Q HA -0.046 4.285 4.340 -0.016 0.000 0.211 72 Q C 0.761 176.759 176.000 -0.004 0.000 0.967 72 Q CA 0.785 56.586 55.803 -0.004 0.000 0.926 72 Q CB 0.143 28.877 28.738 -0.008 0.000 0.992 72 Q HN 0.561 nan 8.270 nan 0.000 0.506 73 E N -0.435 119.758 120.200 -0.012 0.000 2.481 73 E HA 0.108 4.449 4.350 -0.016 0.000 0.198 73 E C 0.048 176.653 176.600 0.008 0.000 1.027 73 E CA -0.077 56.311 56.400 -0.020 0.000 0.900 73 E CB 0.744 30.407 29.700 -0.063 0.000 0.993 73 E HN 0.038 nan 8.360 nan 0.000 0.482 74 S N -0.103 115.612 115.700 0.025 0.000 3.641 74 S HA -0.131 4.329 4.470 -0.016 0.000 0.346 74 S C 0.104 174.751 174.600 0.078 0.000 1.074 74 S CA 0.544 58.774 58.200 0.051 0.000 1.026 74 S CB -1.422 61.822 63.200 0.074 0.000 0.908 74 S HN 0.086 nan 8.310 nan 0.000 0.479 75 V N 1.456 121.398 119.914 0.048 0.000 2.435 75 V HA 0.506 4.616 4.120 -0.016 0.000 0.290 75 V C 0.535 176.635 176.094 0.010 0.000 1.030 75 V CA -0.421 61.919 62.300 0.068 0.000 0.881 75 V CB 2.044 33.897 31.823 0.049 0.000 0.983 75 V HN 0.365 nan 8.190 nan 0.000 0.445 76 T N 7.727 122.261 114.554 -0.035 0.000 2.772 76 T HA 0.440 4.781 4.350 -0.016 0.000 0.288 76 T C -2.674 171.765 174.700 -0.434 0.000 0.994 76 T CA -1.143 60.825 62.100 -0.221 0.000 0.951 76 T CB 1.724 70.436 68.868 -0.261 0.000 0.933 76 T HN 0.488 nan 8.240 nan 0.000 0.447 77 P HA 0.479 nan 4.420 nan 0.000 0.288 77 P C -1.537 175.428 177.300 -0.558 0.000 1.267 77 P CA -0.623 62.293 63.100 -0.308 0.000 0.815 77 P CB 0.856 32.670 31.700 0.191 0.000 0.989 78 Y N 0.995 121.215 120.300 -0.134 0.000 2.545 78 Y HA 0.484 5.024 4.550 -0.016 0.000 0.348 78 Y C 0.334 176.226 175.900 -0.013 0.000 1.002 78 Y CA -1.203 56.862 58.100 -0.058 0.000 1.039 78 Y CB 1.579 39.992 38.460 -0.079 0.000 1.271 78 Y HN 0.130 nan 8.280 nan 0.000 0.467 79 I N 2.090 122.806 120.570 0.244 0.000 2.378 79 I HA 0.496 4.657 4.170 -0.016 0.000 0.291 79 I C 0.056 176.287 176.117 0.189 0.000 0.992 79 I CA -0.987 60.463 61.300 0.251 0.000 1.154 79 I CB 1.117 39.257 38.000 0.233 0.000 1.315 79 I HN 0.766 nan 8.210 nan 0.000 0.448 80 A N 8.248 131.166 122.820 0.163 0.000 2.363 80 A HA 0.705 5.016 4.320 -0.016 0.000 0.270 80 A C -0.124 177.514 177.584 0.091 0.000 1.121 80 A CA -0.359 51.728 52.037 0.083 0.000 0.800 80 A CB 0.455 19.472 19.000 0.028 0.000 1.052 80 A HN 0.620 nan 8.150 nan 0.000 0.493 81 M N 2.184 121.821 119.600 0.061 0.000 2.456 81 M HA 0.569 5.040 4.480 -0.016 0.000 0.324 81 M C -1.257 175.061 176.300 0.031 0.000 1.124 81 M CA -0.744 54.591 55.300 0.058 0.000 0.959 81 M CB 1.173 33.808 32.600 0.059 0.000 1.692 81 M HN 0.604 nan 8.290 nan 0.000 0.444 82 L N 4.681 125.921 121.223 0.028 0.000 2.528 82 L HA 0.462 4.793 4.340 -0.016 0.000 0.267 82 L C -0.534 176.346 176.870 0.016 0.000 0.961 82 L CA 0.380 55.228 54.840 0.013 0.000 0.866 82 L CB 1.102 43.161 42.059 -0.000 0.000 1.248 82 L HN 0.798 nan 8.230 nan 0.000 0.404 83 N N 4.139 122.847 118.700 0.013 0.000 2.727 83 N HA -0.209 4.521 4.740 -0.016 0.000 0.249 83 N C 1.015 176.537 175.510 0.019 0.000 1.048 83 N CA 1.493 54.551 53.050 0.013 0.000 0.714 83 N CB -1.149 37.343 38.487 0.008 0.000 0.959 83 N HN 1.346 nan 8.380 nan 0.000 0.544 84 G N -1.568 107.247 108.800 0.025 0.000 2.184 84 G HA2 -0.337 3.614 3.960 -0.016 0.000 0.264 84 G HA3 -0.337 3.614 3.960 -0.016 0.000 0.264 84 G C -0.187 174.738 174.900 0.042 0.000 0.975 84 G CA 0.769 45.888 45.100 0.030 0.000 0.642 84 G HN 0.458 nan 8.290 nan 0.000 0.536 85 E N 1.234 121.462 120.200 0.046 0.000 2.191 85 E HA 0.441 4.782 4.350 -0.016 0.000 0.278 85 E C -2.431 174.226 176.600 0.094 0.000 0.972 85 E CA -2.251 54.190 56.400 0.067 0.000 0.804 85 E CB 1.764 31.497 29.700 0.055 0.000 1.110 85 E HN 0.192 nan 8.360 nan 0.000 0.394 86 P HA 0.130 nan 4.420 nan 0.000 0.271 86 P C 0.455 177.888 177.300 0.221 0.000 1.226 86 P CA 0.149 63.401 63.100 0.252 0.000 0.765 86 P CB 0.316 32.233 31.700 0.362 0.000 0.835 87 I N 0.419 121.037 120.570 0.080 0.000 4.327 87 I HA 0.570 4.731 4.170 -0.016 0.000 0.331 87 I C 0.532 176.438 176.117 -0.352 0.000 1.348 87 I CA -0.226 60.998 61.300 -0.126 0.000 1.152 87 I CB 0.742 38.696 38.000 -0.078 0.000 1.151 87 I HN 0.363 nan 8.210 nan 0.000 0.410 88 G N 0.293 108.924 108.800 -0.282 0.000 2.441 88 G HA2 0.364 4.314 3.960 -0.016 0.000 0.294 88 G HA3 0.364 4.314 3.960 -0.016 0.000 0.294 88 G C -2.538 172.452 174.900 0.150 0.000 1.393 88 G CA -0.610 44.291 45.100 -0.333 0.000 0.796 88 G HN 0.081 nan 8.290 nan 0.000 0.494 89 Y N 0.424 120.749 120.300 0.042 0.000 2.429 89 Y HA 0.787 5.329 4.550 -0.014 0.000 0.342 89 Y C -0.058 175.921 175.900 0.131 0.000 1.004 89 Y CA -0.223 57.976 58.100 0.165 0.000 1.075 89 Y CB 1.881 40.408 38.460 0.112 0.000 1.214 89 Y HN 1.064 nan 8.280 nan 0.000 0.455 90 A N 5.346 127.889 122.820 -0.461 0.000 2.527 90 A HA 0.765 5.075 4.320 -0.016 0.000 0.293 90 A C -1.718 175.618 177.584 -0.414 0.000 1.117 90 A CA -0.920 50.965 52.037 -0.253 0.000 0.723 90 A CB 1.871 20.881 19.000 0.016 0.000 1.313 90 A HN 0.795 nan 8.150 nan 0.000 0.411 91 Q N -0.187 119.614 119.800 0.000 0.000 2.416 91 Q HA 0.750 5.080 4.340 -0.016 0.000 0.281 91 Q C -0.870 175.275 176.000 0.242 0.000 1.067 91 Q CA -0.726 55.146 55.803 0.116 0.000 0.809 91 Q CB 1.955 30.826 28.738 0.222 0.000 1.418 91 Q HN 0.941 nan 8.270 nan 0.000 0.411 92 S N 0.683 116.528 115.700 0.242 0.000 2.566 92 S HA 0.856 5.316 4.470 -0.016 0.000 0.298 92 S C -1.064 173.585 174.600 0.082 0.000 1.083 92 S CA -0.594 57.657 58.200 0.084 0.000 0.978 92 S CB 0.954 64.218 63.200 0.107 0.000 1.073 92 S HN 0.752 nan 8.310 nan 0.000 0.491 93 Y N -1.648 118.643 120.300 -0.015 0.000 2.571 93 Y HA 0.719 5.260 4.550 -0.015 0.000 0.341 93 Y C -1.323 174.551 175.900 -0.043 0.000 1.076 93 Y CA -1.684 56.398 58.100 -0.029 0.000 1.029 93 Y CB 0.560 38.996 38.460 -0.039 0.000 1.308 93 Y HN 0.460 nan 8.280 nan 0.000 0.461 94 V N 3.418 123.418 119.914 0.142 0.000 2.405 94 V HA 0.335 4.445 4.120 -0.016 0.000 0.264 94 V C 1.183 177.415 176.094 0.230 0.000 1.048 94 V CA 0.511 62.866 62.300 0.091 0.000 0.966 94 V CB 0.097 31.963 31.823 0.070 0.000 1.015 94 V HN 1.140 nan 8.190 nan 0.000 0.477 95 A N 5.527 128.438 122.820 0.152 0.000 1.883 95 A HA -0.075 4.235 4.320 -0.016 0.000 0.217 95 A C 1.195 178.952 177.584 0.288 0.000 1.186 95 A CA 1.038 53.210 52.037 0.225 0.000 0.624 95 A CB -0.300 18.662 19.000 -0.064 0.000 0.822 95 A HN 0.693 nan 8.150 nan 0.000 0.444 96 L N 0.033 121.363 121.223 0.178 0.000 2.490 96 L HA 0.440 4.771 4.340 -0.016 0.000 0.274 96 L C 1.263 178.229 176.870 0.160 0.000 1.201 96 L CA 1.320 56.259 54.840 0.166 0.000 0.869 96 L CB -0.067 42.056 42.059 0.105 0.000 1.123 96 L HN 0.917 nan 8.230 nan 0.000 0.484 97 G N 2.869 111.763 108.800 0.157 0.000 2.203 97 G HA2 -0.348 3.603 3.960 -0.016 0.000 0.263 97 G HA3 -0.348 3.603 3.960 -0.016 0.000 0.263 97 G C 1.104 176.088 174.900 0.140 0.000 1.012 97 G CA 0.694 45.869 45.100 0.126 0.000 0.749 97 G HN 0.768 nan 8.290 nan 0.000 0.512 98 S N -0.236 115.590 115.700 0.209 0.000 2.440 98 S HA 0.268 4.729 4.470 -0.016 0.000 0.238 98 S C 2.061 176.746 174.600 0.141 0.000 1.010 98 S CA 1.653 59.967 58.200 0.189 0.000 0.972 98 S CB -0.449 62.940 63.200 0.315 0.000 0.774 98 S HN 2.385 nan 8.310 nan 0.000 0.501 99 G N 1.527 110.415 108.800 0.147 0.000 2.877 99 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.279 99 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.279 99 G C -0.498 174.502 174.900 0.167 0.000 1.431 99 G CA -0.330 44.838 45.100 0.114 0.000 0.883 99 G HN 0.340 nan 8.290 nan 0.000 0.547 100 D N -1.260 119.198 120.400 0.097 0.000 2.837 100 D HA -0.068 4.563 4.640 -0.016 0.000 0.230 100 D C 1.735 177.978 176.300 -0.094 0.000 1.152 100 D CA 3.029 57.070 54.000 0.067 0.000 0.736 100 D CB -1.540 39.371 40.800 0.184 0.000 1.084 100 D HN 2.559 nan 8.370 nan 0.000 0.429 101 G N -1.446 107.273 108.800 -0.135 0.000 2.179 101 G HA2 -0.339 3.611 3.960 -0.016 0.000 0.260 101 G HA3 -0.339 3.611 3.960 -0.016 0.000 0.260 101 G C 0.066 174.695 174.900 -0.452 0.000 0.977 101 G CA 0.257 45.177 45.100 -0.301 0.000 0.641 101 G HN 0.344 nan 8.290 nan 0.000 0.533 102 W N 0.363 121.485 121.300 -0.297 0.000 2.311 102 W HA 0.530 5.178 4.660 -0.019 0.000 0.310 102 W C 0.833 177.123 176.519 -0.382 0.000 1.274 102 W CA 0.124 57.132 57.345 -0.561 0.000 1.215 102 W CB -0.123 29.067 29.460 -0.449 0.000 1.227 102 W HN 0.325 nan 8.180 nan 0.000 0.523 103 W N 1.852 123.287 121.300 0.225 0.000 5.770 103 W HA -0.299 4.351 4.660 -0.016 0.000 0.389 103 W C 0.938 177.506 176.519 0.083 0.000 1.469 103 W CA 0.229 57.666 57.345 0.153 0.000 0.975 103 W CB -1.647 27.947 29.460 0.223 0.000 2.622 103 W HN 0.511 nan 8.180 nan 0.000 1.500 104 E N 0.279 120.546 120.200 0.111 0.000 2.268 104 E HA -0.174 4.166 4.350 -0.016 0.000 0.195 104 E C 1.543 178.190 176.600 0.078 0.000 0.995 104 E CA 1.360 57.803 56.400 0.072 0.000 0.836 104 E CB -0.088 29.607 29.700 -0.008 0.000 0.763 104 E HN 0.553 nan 8.360 nan 0.000 0.491 105 E N 0.830 121.084 120.200 0.091 0.000 2.489 105 E HA -0.024 4.317 4.350 -0.016 0.000 0.193 105 E C 0.231 176.886 176.600 0.092 0.000 1.057 105 E CA -0.128 56.313 56.400 0.069 0.000 0.866 105 E CB 0.267 29.990 29.700 0.039 0.000 0.916 105 E HN 0.028 nan 8.360 nan 0.000 0.500 106 E N 1.092 121.380 120.200 0.148 0.000 2.384 106 E HA -0.032 4.308 4.350 -0.016 0.000 0.266 106 E C 0.692 177.351 176.600 0.097 0.000 1.012 106 E CA 0.469 56.949 56.400 0.135 0.000 0.901 106 E CB 0.793 30.605 29.700 0.188 0.000 0.967 106 E HN 0.110 nan 8.360 nan 0.000 0.435 107 T N -0.134 114.464 114.554 0.073 0.000 2.975 107 T HA 0.137 4.477 4.350 -0.016 0.000 0.261 107 T C 0.053 174.784 174.700 0.051 0.000 0.984 107 T CA -0.256 61.879 62.100 0.057 0.000 0.911 107 T CB 0.115 69.010 68.868 0.045 0.000 1.127 107 T HN 0.320 nan 8.240 nan 0.000 0.514 108 D N 3.342 123.773 120.400 0.052 0.000 2.373 108 D HA 0.327 4.958 4.640 -0.016 0.000 0.227 108 D C -1.521 174.801 176.300 0.037 0.000 1.091 108 D CA -2.622 51.402 54.000 0.040 0.000 0.840 108 D CB 2.092 42.915 40.800 0.037 0.000 1.060 108 D HN -0.002 nan 8.370 nan 0.000 0.502 109 P HA 0.015 nan 4.420 nan 0.000 0.230 109 P C 1.145 178.454 177.300 0.014 0.000 1.158 109 P CA 0.349 63.467 63.100 0.030 0.000 0.769 109 P CB 0.282 31.999 31.700 0.030 0.000 0.807 110 G N 0.145 108.951 108.800 0.011 0.000 2.650 110 G HA2 0.020 3.970 3.960 -0.016 0.000 0.214 110 G HA3 0.020 3.970 3.960 -0.016 0.000 0.214 110 G C 0.530 175.414 174.900 -0.027 0.000 1.136 110 G CA -0.011 45.089 45.100 0.001 0.000 0.789 110 G HN 0.176 nan 8.290 nan 0.000 0.536 111 V N 2.046 121.941 119.914 -0.032 0.000 2.530 111 V HA 0.358 4.469 4.120 -0.016 0.000 0.282 111 V C -0.046 175.955 176.094 -0.155 0.000 1.048 111 V CA -0.439 61.813 62.300 -0.080 0.000 0.997 111 V CB 1.034 32.827 31.823 -0.051 0.000 0.987 111 V HN 0.180 nan 8.190 nan 0.000 0.477 112 R N 3.218 123.568 120.500 -0.251 0.000 2.562 112 R HA 0.636 4.967 4.340 -0.016 0.000 0.298 112 R C 0.135 176.096 176.300 -0.565 0.000 0.961 112 R CA -0.382 55.490 56.100 -0.380 0.000 0.881 112 R CB 2.032 32.128 30.300 -0.339 0.000 1.159 112 R HN 0.838 nan 8.270 nan 0.000 0.450 113 G N 1.932 110.092 108.800 -1.068 0.000 2.441 113 G HA2 0.690 4.641 3.960 -0.016 0.000 0.334 113 G HA3 0.690 4.641 3.960 -0.016 0.000 0.334 113 G C -0.232 174.082 174.900 -0.977 0.000 1.161 113 G CA -0.696 43.663 45.100 -1.235 0.000 0.935 113 G HN 0.577 nan 8.290 nan 0.000 0.488 114 I N -1.765 118.551 120.570 -0.425 0.000 2.730 114 I HA 0.687 4.848 4.170 -0.016 0.000 0.298 114 I C -1.529 174.634 176.117 0.078 0.000 1.089 114 I CA -1.064 60.169 61.300 -0.113 0.000 1.041 114 I CB 2.962 40.920 38.000 -0.070 0.000 1.235 114 I HN 0.233 nan 8.210 nan 0.000 0.423 115 D N 4.380 124.920 120.400 0.232 0.000 2.732 115 D HA 0.431 5.061 4.640 -0.016 0.000 0.229 115 D C -1.365 175.214 176.300 0.466 0.000 1.152 115 D CA -0.169 54.040 54.000 0.349 0.000 0.854 115 D CB 2.539 43.530 40.800 0.317 0.000 1.590 115 D HN 0.662 nan 8.370 nan 0.000 0.468 116 Q N 0.501 120.636 119.800 0.558 0.000 2.575 116 Q HA 0.609 4.939 4.340 -0.016 0.000 0.290 116 Q C -1.930 174.279 176.000 0.349 0.000 0.963 116 Q CA -0.916 55.118 55.803 0.385 0.000 0.783 116 Q CB 1.984 30.818 28.738 0.160 0.000 1.467 116 Q HN 0.495 nan 8.270 nan 0.000 0.402 117 L N -1.878 119.404 121.223 0.098 0.000 2.465 117 L HA 0.726 5.057 4.340 -0.016 0.000 0.257 117 L C -1.521 175.288 176.870 -0.102 0.000 0.988 117 L CA -0.972 53.857 54.840 -0.019 0.000 0.827 117 L CB 1.694 43.612 42.059 -0.236 0.000 1.397 117 L HN 0.600 nan 8.230 nan 0.000 0.410 118 L N 2.016 123.180 121.223 -0.100 0.000 2.295 118 L HA 0.679 5.010 4.340 -0.016 0.000 0.285 118 L C 1.386 178.120 176.870 -0.226 0.000 1.035 118 L CA -0.311 54.428 54.840 -0.169 0.000 0.806 118 L CB 1.881 43.879 42.059 -0.102 0.000 1.214 118 L HN 1.040 nan 8.230 nan 0.000 0.426 119 A N 3.168 125.640 122.820 -0.581 0.000 1.930 119 A HA -0.042 4.269 4.320 -0.016 0.000 0.217 119 A C 0.710 178.102 177.584 -0.320 0.000 1.175 119 A CA 1.064 52.553 52.037 -0.913 0.000 0.627 119 A CB -0.247 17.645 19.000 -1.846 0.000 0.815 119 A HN 0.755 nan 8.150 nan 0.000 0.443 120 N N -0.558 117.993 118.700 -0.248 0.000 2.446 120 N HA 0.477 5.207 4.740 -0.016 0.000 0.265 120 N C 0.736 176.023 175.510 -0.372 0.000 0.975 120 N CA 0.520 53.438 53.050 -0.220 0.000 0.928 120 N CB 1.692 40.082 38.487 -0.162 0.000 1.160 120 N HN 0.188 nan 8.380 nan 0.000 0.495 121 A N 2.108 124.566 122.820 -0.604 0.000 1.978 121 A HA -0.206 4.104 4.320 -0.016 0.000 0.220 121 A C 2.022 179.423 177.584 -0.304 0.000 1.170 121 A CA 2.105 53.735 52.037 -0.678 0.000 0.636 121 A CB -0.477 18.213 19.000 -0.517 0.000 0.810 121 A HN 0.680 nan 8.150 nan 0.000 0.448 122 S N -1.037 114.541 115.700 -0.204 0.000 2.507 122 S HA -0.115 4.345 4.470 -0.016 0.000 0.235 122 S C 1.441 175.974 174.600 -0.111 0.000 0.988 122 S CA 1.191 59.316 58.200 -0.125 0.000 0.944 122 S CB -0.256 62.890 63.200 -0.089 0.000 0.762 122 S HN 0.709 nan 8.310 nan 0.000 0.526 123 Q N 0.268 119.986 119.800 -0.135 0.000 2.219 123 Q HA 0.412 4.743 4.340 -0.016 0.000 0.209 123 Q C -0.338 175.601 176.000 -0.102 0.000 0.854 123 Q CA -0.240 55.499 55.803 -0.107 0.000 0.960 123 Q CB 0.343 29.017 28.738 -0.106 0.000 1.116 123 Q HN 0.542 nan 8.270 nan 0.000 0.500 124 L N -0.307 120.847 121.223 -0.114 0.000 2.418 124 L HA 0.316 4.647 4.340 -0.016 0.000 0.265 124 L C 1.227 178.060 176.870 -0.061 0.000 1.143 124 L CA 0.157 54.947 54.840 -0.085 0.000 0.809 124 L CB 0.467 42.478 42.059 -0.080 0.000 1.124 124 L HN 0.317 nan 8.230 nan 0.000 0.456 125 G N 1.186 109.954 108.800 -0.052 0.000 2.233 125 G HA2 -0.321 3.629 3.960 -0.016 0.000 0.270 125 G HA3 -0.321 3.629 3.960 -0.016 0.000 0.270 125 G C 0.577 175.452 174.900 -0.041 0.000 1.011 125 G CA 0.507 45.581 45.100 -0.043 0.000 0.762 125 G HN 0.734 nan 8.290 nan 0.000 0.511 126 K N -0.552 119.820 120.400 -0.046 0.000 2.537 126 K HA 0.438 4.748 4.320 -0.016 0.000 0.206 126 K C 1.717 178.295 176.600 -0.038 0.000 1.041 126 K CA 0.143 56.407 56.287 -0.039 0.000 1.090 126 K CB 0.496 32.972 32.500 -0.041 0.000 0.833 126 K HN 1.099 nan 8.250 nan 0.000 0.493 127 G N 1.216 109.991 108.800 -0.042 0.000 2.189 127 G HA2 -0.296 3.654 3.960 -0.016 0.000 0.267 127 G HA3 -0.296 3.654 3.960 -0.016 0.000 0.267 127 G C 0.727 175.602 174.900 -0.043 0.000 0.975 127 G CA 0.204 45.280 45.100 -0.040 0.000 0.644 127 G HN 0.286 nan 8.290 nan 0.000 0.537 128 L N 1.179 122.372 121.223 -0.050 0.000 2.093 128 L HA 0.231 4.561 4.340 -0.016 0.000 0.208 128 L C 2.869 179.703 176.870 -0.060 0.000 1.085 128 L CA 2.932 57.741 54.840 -0.051 0.000 0.755 128 L CB -0.968 41.056 42.059 -0.058 0.000 0.904 128 L HN 0.326 nan 8.230 nan 0.000 0.435 129 G N -2.178 106.575 108.800 -0.078 0.000 2.418 129 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.217 129 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.217 129 G C 1.492 176.329 174.900 -0.106 0.000 1.158 129 G CA 1.209 46.245 45.100 -0.106 0.000 0.771 129 G HN 0.385 nan 8.290 nan 0.000 0.545 130 T N 0.901 115.404 114.554 -0.084 0.000 2.708 130 T HA -0.087 4.254 4.350 -0.016 0.000 0.266 130 T C 2.332 177.025 174.700 -0.012 0.000 1.037 130 T CA 1.499 63.571 62.100 -0.047 0.000 1.146 130 T CB -0.172 68.680 68.868 -0.027 0.000 0.865 130 T HN 0.312 nan 8.240 nan 0.000 0.435 131 K N 0.745 121.135 120.400 -0.017 0.000 2.032 131 K HA -0.014 4.296 4.320 -0.016 0.000 0.209 131 K C 2.300 178.895 176.600 -0.008 0.000 1.048 131 K CA 1.032 57.315 56.287 -0.006 0.000 0.927 131 K CB -0.466 32.026 32.500 -0.013 0.000 0.712 131 K HN 0.251 nan 8.250 nan 0.000 0.441 132 L N 1.078 122.285 121.223 -0.027 0.000 2.012 132 L HA -0.220 4.111 4.340 -0.016 0.000 0.210 132 L C 2.158 179.017 176.870 -0.019 0.000 1.073 132 L CA 1.284 56.104 54.840 -0.032 0.000 0.748 132 L CB -0.184 41.848 42.059 -0.044 0.000 0.891 132 L HN -0.014 nan 8.230 nan 0.000 0.431 133 V N 0.050 119.962 119.914 -0.004 0.000 2.343 133 V HA -0.282 3.829 4.120 -0.016 0.000 0.247 133 V C 2.648 178.808 176.094 0.109 0.000 1.051 133 V CA 1.976 64.315 62.300 0.066 0.000 1.036 133 V CB -0.769 31.105 31.823 0.084 0.000 0.654 133 V HN 0.460 nan 8.190 nan 0.000 0.451 134 R N 0.007 120.565 120.500 0.096 0.000 2.092 134 R HA -0.090 4.241 4.340 -0.016 0.000 0.231 134 R C 2.444 178.793 176.300 0.082 0.000 1.119 134 R CA 1.385 57.558 56.100 0.122 0.000 0.970 134 R CB -0.550 29.816 30.300 0.109 0.000 0.864 134 R HN 0.546 nan 8.270 nan 0.000 0.440 135 A N 1.276 124.112 122.820 0.026 0.000 1.902 135 A HA -0.158 4.153 4.320 -0.016 0.000 0.217 135 A C 2.057 179.592 177.584 -0.083 0.000 1.181 135 A CA 1.005 53.032 52.037 -0.016 0.000 0.623 135 A CB -0.442 18.537 19.000 -0.035 0.000 0.818 135 A HN 0.202 nan 8.150 nan 0.000 0.443 136 L N -0.066 121.091 121.223 -0.110 0.000 2.046 136 L HA -0.091 4.240 4.340 -0.016 0.000 0.208 136 L C 2.413 179.164 176.870 -0.199 0.000 1.077 136 L CA 1.780 56.500 54.840 -0.200 0.000 0.747 136 L CB -0.612 41.346 42.059 -0.168 0.000 0.896 136 L HN 0.160 nan 8.230 nan 0.000 0.432 137 V N -0.247 119.596 119.914 -0.118 0.000 2.343 137 V HA -0.297 3.814 4.120 -0.016 0.000 0.247 137 V C 2.577 178.446 176.094 -0.375 0.000 1.051 137 V CA 1.897 64.047 62.300 -0.251 0.000 1.036 137 V CB -0.581 31.201 31.823 -0.068 0.000 0.654 137 V HN 0.606 nan 8.190 nan 0.000 0.451 138 E N -0.004 120.107 120.200 -0.148 0.000 2.058 138 E HA -0.287 4.054 4.350 -0.016 0.000 0.194 138 E C 2.189 178.709 176.600 -0.133 0.000 0.997 138 E CA 1.773 58.121 56.400 -0.086 0.000 0.801 138 E CB -0.204 29.596 29.700 0.166 0.000 0.746 138 E HN 0.452 nan 8.360 nan 0.000 0.450 139 L N 0.811 121.945 121.223 -0.147 0.000 2.012 139 L HA -0.199 4.131 4.340 -0.016 0.000 0.210 139 L C 2.212 178.972 176.870 -0.184 0.000 1.073 139 L CA 1.730 56.478 54.840 -0.152 0.000 0.748 139 L CB -0.406 41.524 42.059 -0.215 0.000 0.891 139 L HN 0.246 nan 8.230 nan 0.000 0.431 140 L N -1.790 119.254 121.223 -0.298 0.000 2.093 140 L HA -0.176 4.155 4.340 -0.016 0.000 0.208 140 L C 2.252 178.921 176.870 -0.336 0.000 1.085 140 L CA 0.856 55.490 54.840 -0.345 0.000 0.755 140 L CB -0.549 41.225 42.059 -0.475 0.000 0.904 140 L HN 0.198 nan 8.230 nan 0.000 0.435 141 F N 0.115 119.870 119.950 -0.325 0.000 2.604 141 F HA -0.089 4.429 4.527 -0.015 0.000 0.298 141 F C 2.107 177.799 175.800 -0.180 0.000 1.131 141 F CA 0.527 58.327 58.000 -0.335 0.000 1.457 141 F CB -0.726 37.867 39.000 -0.679 0.000 1.095 141 F HN 0.142 nan 8.300 nan 0.000 0.574 142 N N -0.143 118.561 118.700 0.008 0.000 2.515 142 N HA -0.104 4.626 4.740 -0.016 0.000 0.185 142 N C 0.147 175.666 175.510 0.014 0.000 1.109 142 N CA 0.511 53.575 53.050 0.023 0.000 0.903 142 N CB -0.365 38.130 38.487 0.013 0.000 0.969 142 N HN 0.154 nan 8.380 nan 0.000 0.450 143 D N 1.327 121.725 120.400 -0.003 0.000 2.365 143 D HA 0.103 4.733 4.640 -0.016 0.000 0.237 143 D C -1.611 174.704 176.300 0.025 0.000 1.190 143 D CA -2.155 51.847 54.000 0.002 0.000 0.867 143 D CB 1.301 42.089 40.800 -0.020 0.000 1.050 143 D HN 0.068 nan 8.370 nan 0.000 0.491 144 P HA -0.102 nan 4.420 nan 0.000 0.228 144 P C 0.520 177.840 177.300 0.035 0.000 1.151 144 P CA 0.764 63.886 63.100 0.036 0.000 0.770 144 P CB 0.408 32.123 31.700 0.025 0.000 0.786 145 E N -0.575 119.640 120.200 0.026 0.000 2.371 145 E HA 0.038 4.379 4.350 -0.016 0.000 0.194 145 E C 0.366 176.982 176.600 0.026 0.000 1.012 145 E CA 0.007 56.420 56.400 0.021 0.000 0.860 145 E CB 0.123 29.831 29.700 0.013 0.000 0.811 145 E HN 0.081 nan 8.360 nan 0.000 0.502 146 V N 2.076 122.010 119.914 0.033 0.000 2.508 146 V HA -0.032 4.079 4.120 -0.016 0.000 0.281 146 V C 1.340 177.515 176.094 0.135 0.000 1.041 146 V CA 0.763 63.081 62.300 0.030 0.000 1.016 146 V CB 1.259 33.047 31.823 -0.058 0.000 0.984 146 V HN 0.319 nan 8.190 nan 0.000 0.478 147 T N 1.225 115.843 114.554 0.107 0.000 3.000 147 T HA 0.261 4.602 4.350 -0.016 0.000 0.248 147 T C 0.405 175.232 174.700 0.212 0.000 1.034 147 T CA -0.047 62.131 62.100 0.130 0.000 1.060 147 T CB 0.361 69.264 68.868 0.059 0.000 0.983 147 T HN 0.523 nan 8.240 nan 0.000 0.482 148 K N 0.518 121.016 120.400 0.164 0.000 2.589 148 K HA 0.459 4.769 4.320 -0.016 0.000 0.265 148 K C -2.091 174.451 176.600 -0.097 0.000 0.935 148 K CA -0.891 55.459 56.287 0.106 0.000 0.850 148 K CB 1.639 34.166 32.500 0.045 0.000 1.372 148 K HN -0.021 nan 8.250 nan 0.000 0.420 149 I N 4.133 124.602 120.570 -0.168 0.000 2.359 149 I HA 0.278 4.438 4.170 -0.016 0.000 0.294 149 I C 0.072 176.136 176.117 -0.087 0.000 0.987 149 I CA -0.366 60.792 61.300 -0.237 0.000 1.225 149 I CB 1.157 38.973 38.000 -0.306 0.000 1.366 149 I HN 0.714 nan 8.210 nan 0.000 0.466 150 Q N 3.577 123.260 119.800 -0.194 0.000 2.351 150 Q HA 0.820 5.150 4.340 -0.016 0.000 0.273 150 Q C -0.938 174.823 176.000 -0.398 0.000 1.077 150 Q CA -0.750 54.850 55.803 -0.337 0.000 0.843 150 Q CB 2.867 31.307 28.738 -0.497 0.000 1.367 150 Q HN 0.572 nan 8.270 nan 0.000 0.449 151 T N 0.127 114.346 114.554 -0.558 0.000 2.843 151 T HA 0.354 4.694 4.350 -0.016 0.000 0.302 151 T C -1.978 172.508 174.700 -0.356 0.000 1.232 151 T CA -0.441 61.303 62.100 -0.593 0.000 1.009 151 T CB 1.538 69.641 68.868 -1.274 0.000 1.254 151 T HN 0.857 nan 8.240 nan 0.000 0.504 152 D N 1.924 122.258 120.400 -0.111 0.000 2.945 152 D HA 0.279 4.909 4.640 -0.016 0.000 0.340 152 D C -2.601 173.772 176.300 0.122 0.000 1.240 152 D CA -1.107 52.986 54.000 0.156 0.000 0.749 152 D CB 0.395 41.520 40.800 0.542 0.000 1.217 152 D HN 0.327 nan 8.370 nan 0.000 0.514 153 P HA 0.061 nan 4.420 nan 0.000 0.269 153 P C 0.567 177.922 177.300 0.093 0.000 1.215 153 P CA -0.052 63.096 63.100 0.080 0.000 0.780 153 P CB 0.963 32.717 31.700 0.090 0.000 0.898 154 S N 2.162 117.924 115.700 0.104 0.000 2.579 154 S HA 0.132 4.592 4.470 -0.016 0.000 0.275 154 S C -1.557 173.101 174.600 0.097 0.000 1.345 154 S CA -0.698 57.580 58.200 0.130 0.000 1.031 154 S CB -0.145 63.179 63.200 0.206 0.000 0.892 154 S HN 0.256 nan 8.310 nan 0.000 0.529 155 P HA -0.058 nan 4.420 nan 0.000 0.216 155 P C 1.370 178.726 177.300 0.093 0.000 1.150 155 P CA 1.274 64.426 63.100 0.087 0.000 0.843 155 P CB -0.141 31.610 31.700 0.085 0.000 0.787 156 S N -1.232 114.562 115.700 0.158 0.000 2.423 156 S HA -0.090 4.371 4.470 -0.016 0.000 0.231 156 S C 1.249 175.936 174.600 0.146 0.000 1.014 156 S CA 0.594 58.936 58.200 0.236 0.000 0.965 156 S CB -0.980 62.464 63.200 0.406 0.000 0.785 156 S HN 0.164 nan 8.310 nan 0.000 0.495 157 N N 1.883 120.511 118.700 -0.121 0.000 3.178 157 N HA 0.193 4.924 4.740 -0.016 0.000 0.300 157 N C 0.618 175.923 175.510 -0.343 0.000 1.242 157 N CA -0.080 52.558 53.050 -0.686 0.000 1.192 157 N CB -0.467 37.524 38.487 -0.826 0.000 1.463 157 N HN 0.327 nan 8.380 nan 0.000 0.539 158 L N 0.396 121.507 121.223 -0.187 0.000 2.093 158 L HA -0.065 4.266 4.340 -0.016 0.000 0.208 158 L C 2.477 179.282 176.870 -0.109 0.000 1.085 158 L CA 0.740 55.528 54.840 -0.088 0.000 0.755 158 L CB -0.226 41.822 42.059 -0.019 0.000 0.904 158 L HN 0.408 nan 8.230 nan 0.000 0.435 159 R N 0.702 121.106 120.500 -0.160 0.000 2.083 159 R HA -0.216 4.114 4.340 -0.016 0.000 0.237 159 R C 2.355 178.541 176.300 -0.190 0.000 1.137 159 R CA 1.706 57.714 56.100 -0.152 0.000 0.951 159 R CB -0.277 29.932 30.300 -0.152 0.000 0.851 159 R HN 0.340 nan 8.270 nan 0.000 0.434 160 A N 1.040 123.701 122.820 -0.265 0.000 1.877 160 A HA -0.142 4.169 4.320 -0.016 0.000 0.216 160 A C 2.189 179.700 177.584 -0.120 0.000 1.186 160 A CA 1.543 53.426 52.037 -0.257 0.000 0.620 160 A CB -0.536 18.341 19.000 -0.206 0.000 0.822 160 A HN 0.385 nan 8.150 nan 0.000 0.443 161 I N -0.972 119.586 120.570 -0.020 0.000 2.163 161 I HA -0.297 3.864 4.170 -0.016 0.000 0.243 161 I C 2.696 178.842 176.117 0.048 0.000 1.085 161 I CA 1.924 63.265 61.300 0.069 0.000 1.347 161 I CB -0.272 37.747 38.000 0.032 0.000 1.044 161 I HN 0.287 nan 8.210 nan 0.000 0.408 162 R N 0.799 121.292 120.500 -0.011 0.000 2.081 162 R HA -0.191 4.140 4.340 -0.016 0.000 0.235 162 R C 2.451 178.735 176.300 -0.028 0.000 1.131 162 R CA 1.943 58.037 56.100 -0.009 0.000 0.960 162 R CB -1.322 28.965 30.300 -0.023 0.000 0.856 162 R HN 0.557 nan 8.270 nan 0.000 0.436 163 C N -0.157 119.079 119.300 -0.106 0.000 2.398 163 C HA -0.167 4.284 4.460 -0.016 0.000 0.276 163 C C 2.307 177.217 174.990 -0.133 0.000 1.222 163 C CA 1.031 59.947 59.018 -0.170 0.000 1.746 163 C CB -1.313 26.240 27.740 -0.312 0.000 2.039 163 C HN 0.618 nan 8.230 nan 0.000 0.470 164 Y N 1.380 121.645 120.300 -0.058 0.000 2.224 164 Y HA -0.096 4.443 4.550 -0.017 0.000 0.289 164 Y C 2.532 178.512 175.900 0.133 0.000 1.146 164 Y CA 2.140 60.203 58.100 -0.061 0.000 1.182 164 Y CB -0.811 37.466 38.460 -0.305 0.000 0.983 164 Y HN 0.500 nan 8.280 nan 0.000 0.524 165 E N 0.179 120.513 120.200 0.224 0.000 2.058 165 E HA -0.217 4.123 4.350 -0.016 0.000 0.194 165 E C 2.007 178.694 176.600 0.144 0.000 0.997 165 E CA 1.354 57.861 56.400 0.179 0.000 0.801 165 E CB -0.174 29.590 29.700 0.107 0.000 0.746 165 E HN 0.473 nan 8.360 nan 0.000 0.450 166 K N 0.190 120.649 120.400 0.098 0.000 2.209 166 K HA -0.061 4.250 4.320 -0.016 0.000 0.204 166 K C 1.817 178.475 176.600 0.096 0.000 1.048 166 K CA 0.925 57.253 56.287 0.069 0.000 0.940 166 K CB 0.046 32.564 32.500 0.029 0.000 0.729 166 K HN 0.029 nan 8.250 nan 0.000 0.451 167 A N 0.354 123.273 122.820 0.164 0.000 2.251 167 A HA 0.230 4.540 4.320 -0.016 0.000 0.209 167 A C 1.323 179.051 177.584 0.240 0.000 1.187 167 A CA 0.779 52.948 52.037 0.220 0.000 0.823 167 A CB -0.080 19.102 19.000 0.302 0.000 0.846 167 A HN 0.402 nan 8.150 nan 0.000 0.486 168 G N -2.124 106.792 108.800 0.194 0.000 2.184 168 G HA2 -0.196 3.755 3.960 -0.016 0.000 0.206 168 G HA3 -0.196 3.755 3.960 -0.016 0.000 0.206 168 G C -0.038 174.862 174.900 -0.000 0.000 0.995 168 G CA -0.174 44.969 45.100 0.072 0.000 0.651 168 G HN 0.283 nan 8.290 nan 0.000 0.511 169 F N 1.379 121.371 119.950 0.071 0.000 2.375 169 F HA 0.605 5.124 4.527 -0.013 0.000 0.333 169 F C 0.912 176.721 175.800 0.014 0.000 1.104 169 F CA -0.187 57.827 58.000 0.024 0.000 1.149 169 F CB 0.970 39.970 39.000 -0.001 0.000 1.190 169 F HN 0.011 nan 8.300 nan 0.000 0.533 170 E N 1.903 122.196 120.200 0.156 0.000 2.187 170 E HA 0.333 4.673 4.350 -0.016 0.000 0.268 170 E C -0.793 175.856 176.600 0.081 0.000 0.896 170 E CA -1.035 55.422 56.400 0.095 0.000 0.766 170 E CB 1.604 31.335 29.700 0.051 0.000 1.142 170 E HN 0.429 nan 8.360 nan 0.000 0.408 171 R N 2.154 122.700 120.500 0.077 0.000 2.489 171 R HA 0.006 4.336 4.340 -0.016 0.000 0.287 171 R C 0.780 177.130 176.300 0.084 0.000 1.053 171 R CA 0.182 56.324 56.100 0.071 0.000 1.036 171 R CB 0.578 30.920 30.300 0.070 0.000 0.966 171 R HN 0.512 nan 8.270 nan 0.000 0.432 172 Q N 0.911 120.782 119.800 0.118 0.000 2.387 172 Q HA 0.251 4.581 4.340 -0.016 0.000 0.212 172 Q C 0.865 176.951 176.000 0.143 0.000 0.925 172 Q CA 0.845 56.739 55.803 0.153 0.000 0.901 172 Q CB 1.115 30.014 28.738 0.268 0.000 1.020 172 Q HN 0.894 nan 8.270 nan 0.000 0.545 173 G N -0.397 108.502 108.800 0.164 0.000 2.327 173 G HA2 0.151 4.102 3.960 -0.016 0.000 0.291 173 G HA3 0.151 4.102 3.960 -0.016 0.000 0.291 173 G C -1.373 173.616 174.900 0.148 0.000 1.290 173 G CA -0.712 44.465 45.100 0.128 0.000 0.857 173 G HN -0.099 nan 8.290 nan 0.000 0.520 174 T N 0.555 115.173 114.554 0.106 0.000 2.799 174 T HA 0.627 4.968 4.350 -0.016 0.000 0.286 174 T C 0.334 175.082 174.700 0.080 0.000 0.973 174 T CA 0.148 62.307 62.100 0.099 0.000 1.035 174 T CB 1.119 70.026 68.868 0.065 0.000 0.932 174 T HN 1.591 nan 8.240 nan 0.000 0.469 175 V N 0.896 120.866 119.914 0.094 0.000 2.914 175 V HA 0.776 4.887 4.120 -0.016 0.000 0.314 175 V C -0.126 175.967 176.094 -0.002 0.000 1.084 175 V CA -0.940 61.384 62.300 0.040 0.000 0.963 175 V CB 1.901 33.763 31.823 0.066 0.000 1.025 175 V HN 0.765 nan 8.190 nan 0.000 0.432 176 T N 3.292 117.802 114.554 -0.073 0.000 2.806 176 T HA 0.654 4.994 4.350 -0.016 0.000 0.290 176 T C 0.285 174.827 174.700 -0.263 0.000 0.966 176 T CA 0.195 62.215 62.100 -0.133 0.000 1.060 176 T CB 1.025 69.813 68.868 -0.134 0.000 0.927 176 T HN 1.266 nan 8.240 nan 0.000 0.485 177 T N 0.306 114.657 114.554 -0.338 0.000 2.910 177 T HA 0.515 4.856 4.350 -0.016 0.000 0.287 177 T C -2.142 172.125 174.700 -0.721 0.000 1.050 177 T CA -2.189 59.508 62.100 -0.672 0.000 1.011 177 T CB 1.382 69.850 68.868 -0.667 0.000 1.195 177 T HN 0.108 nan 8.240 nan 0.000 0.540 178 P HA 0.045 nan 4.420 nan 0.000 0.221 178 P C 0.374 177.403 177.300 -0.450 0.000 1.145 178 P CA 0.829 63.443 63.100 -0.810 0.000 0.795 178 P CB -0.034 31.015 31.700 -1.085 0.000 0.775 179 D N -0.643 119.532 120.400 -0.375 0.000 2.352 179 D HA 0.288 4.918 4.640 -0.016 0.000 0.236 179 D C 1.243 177.505 176.300 -0.063 0.000 1.148 179 D CA 0.582 54.541 54.000 -0.068 0.000 0.844 179 D CB -0.340 40.545 40.800 0.142 0.000 0.933 179 D HN 0.087 nan 8.370 nan 0.000 0.507 180 G N 1.385 110.106 108.800 -0.132 0.000 2.685 180 G HA2 -0.176 3.775 3.960 -0.016 0.000 0.387 180 G HA3 -0.176 3.775 3.960 -0.016 0.000 0.387 180 G C -2.695 172.171 174.900 -0.057 0.000 1.324 180 G CA -1.174 43.881 45.100 -0.076 0.000 0.878 180 G HN -0.020 nan 8.290 nan 0.000 0.527 181 P HA 0.486 nan 4.420 nan 0.000 0.269 181 P C -0.033 177.303 177.300 0.059 0.000 1.215 181 P CA 0.943 64.049 63.100 0.010 0.000 0.780 181 P CB 1.145 32.858 31.700 0.022 0.000 0.898 182 A N 1.970 124.848 122.820 0.097 0.000 2.515 182 A HA 0.524 4.834 4.320 -0.016 0.000 0.296 182 A C -0.940 176.744 177.584 0.167 0.000 1.094 182 A CA -0.705 51.424 52.037 0.153 0.000 0.718 182 A CB 1.329 20.471 19.000 0.236 0.000 1.307 182 A HN 0.250 nan 8.150 nan 0.000 0.408 183 V N 2.201 122.204 119.914 0.149 0.000 2.356 183 V HA 0.115 4.226 4.120 -0.016 0.000 0.258 183 V C -0.444 175.754 176.094 0.174 0.000 1.065 183 V CA -0.092 62.293 62.300 0.141 0.000 0.935 183 V CB -0.261 31.615 31.823 0.089 0.000 1.061 183 V HN 0.705 nan 8.190 nan 0.000 0.484 184 Y N 6.822 127.179 120.300 0.095 0.000 2.537 184 Y HA 0.416 4.956 4.550 -0.017 0.000 0.339 184 Y C 0.241 176.169 175.900 0.048 0.000 1.066 184 Y CA -0.010 58.144 58.100 0.091 0.000 1.357 184 Y CB 0.436 38.975 38.460 0.131 0.000 1.175 184 Y HN 0.564 nan 8.280 nan 0.000 0.525 185 M N 7.207 126.571 119.600 -0.393 0.000 2.464 185 M HA 0.631 5.102 4.480 -0.016 0.000 0.308 185 M C -1.178 174.953 176.300 -0.281 0.000 1.127 185 M CA -1.183 53.975 55.300 -0.237 0.000 0.913 185 M CB 2.101 34.601 32.600 -0.166 0.000 1.689 185 M HN 0.408 nan 8.290 nan 0.000 0.445 186 V N 0.065 119.953 119.914 -0.044 0.000 3.078 186 V HA 0.714 4.825 4.120 -0.016 0.000 0.311 186 V C -1.466 174.556 176.094 -0.121 0.000 1.138 186 V CA -0.619 61.646 62.300 -0.058 0.000 1.007 186 V CB 2.110 33.852 31.823 -0.135 0.000 1.045 186 V HN 1.004 nan 8.190 nan 0.000 0.432 187 Q N 1.858 121.457 119.800 -0.335 0.000 2.275 187 Q HA 0.543 4.873 4.340 -0.016 0.000 0.266 187 Q C -0.391 175.582 176.000 -0.045 0.000 1.002 187 Q CA -0.332 55.258 55.803 -0.354 0.000 0.761 187 Q CB 2.018 30.268 28.738 -0.814 0.000 1.255 187 Q HN 1.181 nan 8.270 nan 0.000 0.446 188 T N 0.059 114.608 114.554 -0.008 0.000 2.882 188 T HA 0.225 4.565 4.350 -0.016 0.000 0.287 188 T C 1.001 175.630 174.700 -0.118 0.000 1.014 188 T CA -0.536 61.582 62.100 0.030 0.000 1.049 188 T CB 1.483 70.338 68.868 -0.021 0.000 1.001 188 T HN 0.807 nan 8.240 nan 0.000 0.525 189 R N 0.446 120.774 120.500 -0.288 0.000 2.091 189 R HA -0.193 4.138 4.340 -0.016 0.000 0.238 189 R C 2.482 178.543 176.300 -0.399 0.000 1.136 189 R CA 1.978 57.593 56.100 -0.807 0.000 0.959 189 R CB -0.418 29.586 30.300 -0.493 0.000 0.856 189 R HN 0.906 nan 8.270 nan 0.000 0.437 190 Q N -0.312 119.367 119.800 -0.202 0.000 2.061 190 Q HA -0.184 4.146 4.340 -0.016 0.000 0.204 190 Q C 1.962 177.892 176.000 -0.116 0.000 0.984 190 Q CA 1.927 57.653 55.803 -0.129 0.000 0.846 190 Q CB -0.175 28.515 28.738 -0.081 0.000 0.902 190 Q HN 0.499 nan 8.270 nan 0.000 0.421 191 A N 0.139 122.898 122.820 -0.102 0.000 1.908 191 A HA -0.209 4.102 4.320 -0.016 0.000 0.218 191 A C 1.847 179.386 177.584 -0.076 0.000 1.181 191 A CA 1.397 53.388 52.037 -0.078 0.000 0.627 191 A CB -0.985 17.980 19.000 -0.058 0.000 0.818 191 A HN 0.625 nan 8.150 nan 0.000 0.445 192 F N 0.899 120.682 119.950 -0.279 0.000 2.134 192 F HA -0.147 4.370 4.527 -0.016 0.000 0.299 192 F C 2.163 177.832 175.800 -0.218 0.000 1.097 192 F CA 2.171 60.010 58.000 -0.269 0.000 1.264 192 F CB -0.294 38.411 39.000 -0.492 0.000 1.001 192 F HN 0.368 nan 8.300 nan 0.000 0.479 193 E N -0.000 120.085 120.200 -0.191 0.000 2.058 193 E HA -0.239 4.102 4.350 -0.016 0.000 0.194 193 E C 2.260 178.733 176.600 -0.211 0.000 0.997 193 E CA 1.596 57.872 56.400 -0.207 0.000 0.801 193 E CB -0.229 29.397 29.700 -0.123 0.000 0.746 193 E HN 0.416 nan 8.360 nan 0.000 0.450 194 R N 0.074 120.478 120.500 -0.161 0.000 2.148 194 R HA -0.061 4.269 4.340 -0.016 0.000 0.227 194 R C 2.084 178.298 176.300 -0.144 0.000 1.103 194 R CA 1.571 57.594 56.100 -0.128 0.000 0.983 194 R CB -0.146 30.099 30.300 -0.092 0.000 0.874 194 R HN 0.253 nan 8.270 nan 0.000 0.451 195 T N -2.236 112.204 114.554 -0.190 0.000 3.122 195 T HA 0.210 4.551 4.350 -0.016 0.000 0.250 195 T C 1.478 176.033 174.700 -0.241 0.000 1.067 195 T CA -0.372 61.620 62.100 -0.180 0.000 0.966 195 T CB 0.267 69.054 68.868 -0.136 0.000 1.002 195 T HN -0.101 nan 8.240 nan 0.000 0.542 196 R N 2.534 122.848 120.500 -0.309 0.000 2.062 196 R HA 0.155 4.485 4.340 -0.016 0.000 0.229 196 R C 1.527 177.722 176.300 -0.177 0.000 1.128 196 R CA 1.068 56.986 56.100 -0.303 0.000 0.960 196 R CB -0.719 29.380 30.300 -0.336 0.000 0.855 196 R HN 0.658 nan 8.270 nan 0.000 0.432 197 S N -0.553 115.063 115.700 -0.140 0.000 2.638 197 S HA 0.328 4.789 4.470 -0.016 0.000 0.302 197 S C 0.016 174.567 174.600 -0.081 0.000 1.096 197 S CA -0.903 57.240 58.200 -0.096 0.000 0.953 197 S CB 2.314 65.467 63.200 -0.078 0.000 1.107 197 S HN -0.019 nan 8.310 nan 0.000 0.503 198 D N 0.828 121.190 120.400 -0.062 0.000 2.340 198 D HA 0.297 4.927 4.640 -0.016 0.000 0.220 198 D C 1.070 177.344 176.300 -0.045 0.000 1.039 198 D CA 0.325 54.294 54.000 -0.051 0.000 0.866 198 D CB 0.148 40.924 40.800 -0.041 0.000 0.913 198 D HN 0.687 nan 8.370 nan 0.000 0.523 199 A N 0.000 122.792 122.820 -0.047 0.000 2.254 199 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 199 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 199 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486