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 2hi2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLIELMIVIA IVGILAAVAL PAYQDYTARA QVSEAILLAE GQKSAVTEYY DATA SEQUENCE LNHGKWPENN TSAGVASSPT DIKGKYVKEV EVKNGVVTAT MLSSGVNNEI DATA SEQUENCE KGKKLSLWAR RENGSVKWFc GQPVTRTDDD TVADAKDGKE IDTKHLPSTc DATA SEQUENCE RDNFDAK 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 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 L N 1.186 122.408 121.223 -0.002 0.000 1.976 3 L HA 0.242 4.582 4.340 -0.000 0.000 0.209 3 L C 2.422 179.291 176.870 -0.002 0.000 1.071 3 L CA 1.497 56.336 54.840 -0.002 0.000 0.746 3 L CB -1.095 40.963 42.059 -0.002 0.000 0.890 3 L HN 0.793 nan 8.230 nan 0.000 0.432 4 I N -0.468 120.101 120.570 -0.002 0.000 2.264 4 I HA -0.298 3.871 4.170 -0.000 0.000 0.248 4 I C 2.521 178.636 176.117 -0.003 0.000 1.111 4 I CA 1.556 62.854 61.300 -0.002 0.000 1.382 4 I CB -0.418 37.581 38.000 -0.002 0.000 1.060 4 I HN 0.453 nan 8.210 nan 0.000 0.418 5 E N 0.896 121.094 120.200 -0.003 0.000 2.085 5 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 5 E C 2.134 178.732 176.600 -0.004 0.000 0.994 5 E CA 1.378 57.776 56.400 -0.003 0.000 0.801 5 E CB -0.078 29.620 29.700 -0.003 0.000 0.743 5 E HN 0.306 nan 8.360 nan 0.000 0.453 6 L N 0.303 121.524 121.223 -0.004 0.000 2.046 6 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 6 L C 2.073 178.940 176.870 -0.004 0.000 1.077 6 L CA 1.772 56.610 54.840 -0.004 0.000 0.747 6 L CB -0.305 41.751 42.059 -0.004 0.000 0.896 6 L HN 0.228 nan 8.230 nan 0.000 0.432 7 M N -1.112 118.486 119.600 -0.004 0.000 2.213 7 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 7 M C 2.170 178.467 176.300 -0.004 0.000 1.062 7 M CA 1.818 57.116 55.300 -0.004 0.000 1.105 7 M CB -0.412 32.186 32.600 -0.003 0.000 1.385 7 M HN 0.281 nan 8.290 nan 0.000 0.417 8 I N -0.785 119.783 120.570 -0.004 0.000 2.202 8 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 8 I C 2.295 178.409 176.117 -0.005 0.000 1.091 8 I CA 0.909 62.206 61.300 -0.004 0.000 1.368 8 I CB -0.392 37.606 38.000 -0.004 0.000 1.058 8 I HN 0.044 nan 8.210 nan 0.000 0.410 9 V N 0.999 120.910 119.914 -0.006 0.000 2.295 9 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 9 V C 2.412 178.501 176.094 -0.008 0.000 1.049 9 V CA 1.541 63.836 62.300 -0.007 0.000 1.024 9 V CB -0.475 31.344 31.823 -0.007 0.000 0.648 9 V HN 0.297 nan 8.190 nan 0.000 0.447 10 I N 0.604 121.169 120.570 -0.007 0.000 2.264 10 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 10 I C 2.635 178.748 176.117 -0.008 0.000 1.111 10 I CA 1.993 63.288 61.300 -0.008 0.000 1.382 10 I CB -1.559 36.437 38.000 -0.007 0.000 1.060 10 I HN 0.321 nan 8.210 nan 0.000 0.418 11 A N 0.763 123.579 122.820 -0.007 0.000 1.898 11 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 11 A C 2.372 179.952 177.584 -0.007 0.000 1.181 11 A CA 1.139 53.172 52.037 -0.006 0.000 0.620 11 A CB -0.595 18.402 19.000 -0.005 0.000 0.819 11 A HN 0.347 nan 8.150 nan 0.000 0.442 12 I N -0.636 119.929 120.570 -0.008 0.000 2.113 12 I HA -0.210 3.960 4.170 -0.000 0.000 0.238 12 I C 2.376 178.486 176.117 -0.011 0.000 1.070 12 I CA 1.210 62.505 61.300 -0.008 0.000 1.332 12 I CB -0.492 37.503 38.000 -0.008 0.000 1.044 12 I HN 0.136 nan 8.210 nan 0.000 0.402 13 V N 1.202 121.108 119.914 -0.013 0.000 2.332 13 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 13 V C 2.497 178.580 176.094 -0.018 0.000 1.055 13 V CA 2.319 64.609 62.300 -0.017 0.000 1.038 13 V CB -1.333 30.480 31.823 -0.017 0.000 0.651 13 V HN 0.625 nan 8.190 nan 0.000 0.450 14 G N -0.905 107.886 108.800 -0.014 0.000 2.471 14 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 14 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 14 G C 1.470 176.363 174.900 -0.012 0.000 1.125 14 G CA 0.571 45.663 45.100 -0.014 0.000 0.775 14 G HN 0.529 nan 8.290 nan 0.000 0.548 15 I N -0.237 120.327 120.570 -0.010 0.000 2.703 15 I HA 0.041 4.210 4.170 -0.000 0.000 0.259 15 I C 2.119 178.231 176.117 -0.009 0.000 1.151 15 I CA 0.010 61.305 61.300 -0.007 0.000 1.470 15 I CB 0.057 38.053 38.000 -0.006 0.000 1.112 15 I HN 0.033 nan 8.210 nan 0.000 0.437 16 L N 0.860 122.075 121.223 -0.013 0.000 2.201 16 L HA -0.076 4.263 4.340 -0.000 0.000 0.212 16 L C 2.549 179.407 176.870 -0.021 0.000 1.105 16 L CA 1.654 56.484 54.840 -0.016 0.000 0.775 16 L CB -1.260 40.786 42.059 -0.021 0.000 0.913 16 L HN 0.175 nan 8.230 nan 0.000 0.440 17 A N -0.760 122.046 122.820 -0.024 0.000 1.835 17 A HA -0.003 4.316 4.320 -0.000 0.000 0.213 17 A C 2.483 180.058 177.584 -0.014 0.000 1.210 17 A CA 1.368 53.387 52.037 -0.030 0.000 0.605 17 A CB -1.075 17.905 19.000 -0.034 0.000 0.860 17 A HN 0.324 nan 8.150 nan 0.000 0.447 18 A N -0.641 122.175 122.820 -0.007 0.000 1.958 18 A HA -0.129 4.191 4.320 -0.000 0.000 0.221 18 A C 2.268 179.857 177.584 0.008 0.000 1.178 18 A CA 2.173 54.212 52.037 0.003 0.000 0.642 18 A CB -1.076 17.926 19.000 0.003 0.000 0.816 18 A HN 0.443 nan 8.150 nan 0.000 0.453 19 V N -0.768 119.149 119.914 0.004 0.000 2.307 19 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 19 V C 2.909 179.013 176.094 0.015 0.000 1.045 19 V CA 1.965 64.270 62.300 0.008 0.000 1.024 19 V CB -0.782 31.043 31.823 0.003 0.000 0.651 19 V HN 0.625 nan 8.190 nan 0.000 0.449 20 A N -0.078 122.747 122.820 0.009 0.000 2.167 20 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 20 A C 2.045 179.660 177.584 0.051 0.000 1.151 20 A CA 1.189 53.237 52.037 0.019 0.000 0.735 20 A CB -0.426 18.570 19.000 -0.008 0.000 0.802 20 A HN 0.672 nan 8.150 nan 0.000 0.467 21 L N -3.362 117.891 121.223 0.050 0.000 2.375 21 L HA 0.193 4.533 4.340 -0.000 0.000 0.215 21 L C -1.285 175.658 176.870 0.122 0.000 1.108 21 L CA 0.433 55.333 54.840 0.100 0.000 0.830 21 L CB -1.359 40.740 42.059 0.068 0.000 0.959 21 L HN -0.010 nan 8.230 nan 0.000 0.457 22 P HA 0.033 nan 4.420 nan 0.000 0.239 22 P C 0.939 178.292 177.300 0.088 0.000 1.184 22 P CA 1.297 64.443 63.100 0.077 0.000 0.760 22 P CB 0.281 32.013 31.700 0.053 0.000 0.884 23 A N -2.820 120.066 122.820 0.111 0.000 2.287 23 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 23 A C 1.668 179.353 177.584 0.168 0.000 1.228 23 A CA 0.097 52.202 52.037 0.113 0.000 0.939 23 A CB -0.809 18.243 19.000 0.087 0.000 0.992 23 A HN 0.106 nan 8.150 nan 0.000 0.502 24 Y N 0.011 120.351 120.300 0.067 0.000 2.397 24 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 24 Y C 2.265 178.233 175.900 0.114 0.000 1.115 24 Y CA 1.238 59.396 58.100 0.096 0.000 1.208 24 Y CB 0.327 38.816 38.460 0.048 0.000 1.046 24 Y HN 0.205 nan 8.280 nan 0.000 0.552 25 Q N 0.361 120.277 119.800 0.193 0.000 2.364 25 Q HA -0.147 4.192 4.340 -0.000 0.000 0.207 25 Q C 0.844 176.872 176.000 0.046 0.000 0.970 25 Q CA 1.369 57.235 55.803 0.104 0.000 0.888 25 Q CB -0.024 28.777 28.738 0.105 0.000 0.951 25 Q HN 0.606 nan 8.270 nan 0.000 0.469 26 D N -1.424 119.020 120.400 0.072 0.000 2.323 26 D HA -0.071 4.569 4.640 -0.000 0.000 0.218 26 D C 1.602 177.919 176.300 0.029 0.000 0.973 26 D CA 0.228 54.278 54.000 0.085 0.000 0.890 26 D CB -0.268 40.590 40.800 0.098 0.000 1.011 26 D HN 0.187 nan 8.370 nan 0.000 0.499 27 Y N 2.071 122.301 120.300 -0.117 0.000 2.165 27 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 27 Y C 2.213 177.969 175.900 -0.241 0.000 1.155 27 Y CA 1.727 59.721 58.100 -0.177 0.000 1.164 27 Y CB -0.499 37.806 38.460 -0.259 0.000 0.978 27 Y HN -0.141 nan 8.280 nan 0.000 0.513 28 T N 0.479 114.869 114.554 -0.273 0.000 2.595 28 T HA -0.247 4.103 4.350 -0.000 0.000 0.264 28 T C 2.106 176.606 174.700 -0.334 0.000 1.058 28 T CA 2.055 63.952 62.100 -0.337 0.000 1.166 28 T CB -0.899 67.826 68.868 -0.239 0.000 0.863 28 T HN 0.505 nan 8.240 nan 0.000 0.415 29 A N 1.123 123.803 122.820 -0.234 0.000 1.940 29 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 29 A C 2.246 179.698 177.584 -0.221 0.000 1.176 29 A CA 1.781 53.662 52.037 -0.260 0.000 0.631 29 A CB -0.577 18.260 19.000 -0.271 0.000 0.814 29 A HN 0.422 nan 8.150 nan 0.000 0.446 30 R N -0.712 119.699 120.500 -0.149 0.000 2.285 30 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 30 R C 1.986 178.128 176.300 -0.263 0.000 1.068 30 R CA 0.948 56.966 56.100 -0.136 0.000 1.004 30 R CB -0.215 30.017 30.300 -0.113 0.000 0.873 30 R HN 0.511 nan 8.270 nan 0.000 0.467 31 A N 0.074 122.659 122.820 -0.392 0.000 1.911 31 A HA -0.065 4.255 4.320 -0.000 0.000 0.212 31 A C 1.872 179.258 177.584 -0.329 0.000 1.189 31 A CA 0.411 52.201 52.037 -0.411 0.000 0.639 31 A CB -0.051 18.636 19.000 -0.521 0.000 0.839 31 A HN 0.340 nan 8.150 nan 0.000 0.449 32 Q N -0.194 119.338 119.800 -0.448 0.000 2.016 32 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 32 Q C 1.970 177.839 176.000 -0.219 0.000 0.978 32 Q CA 1.682 57.149 55.803 -0.560 0.000 0.833 32 Q CB -0.363 27.892 28.738 -0.805 0.000 0.895 32 Q HN 0.411 nan 8.270 nan 0.000 0.427 33 V N 0.744 120.552 119.914 -0.177 0.000 2.720 33 V HA -0.214 3.906 4.120 -0.000 0.000 0.256 33 V C 2.007 178.071 176.094 -0.051 0.000 1.082 33 V CA 1.623 63.876 62.300 -0.078 0.000 1.101 33 V CB -0.411 31.385 31.823 -0.045 0.000 0.693 33 V HN 0.284 nan 8.190 nan 0.000 0.479 34 S N -0.542 115.109 115.700 -0.083 0.000 2.474 34 S HA -0.128 4.341 4.470 -0.000 0.000 0.235 34 S C 1.907 176.487 174.600 -0.033 0.000 0.997 34 S CA 0.952 59.114 58.200 -0.063 0.000 0.949 34 S CB -0.144 62.998 63.200 -0.098 0.000 0.766 34 S HN 0.592 nan 8.310 nan 0.000 0.517 35 E N 1.017 121.212 120.200 -0.008 0.000 2.251 35 E HA 0.267 4.617 4.350 -0.000 0.000 0.194 35 E C 2.194 178.812 176.600 0.032 0.000 0.964 35 E CA 0.625 57.044 56.400 0.032 0.000 0.868 35 E CB -0.602 29.165 29.700 0.111 0.000 0.828 35 E HN 0.397 nan 8.360 nan 0.000 0.481 36 A N 1.260 124.102 122.820 0.037 0.000 2.032 36 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 36 A C 2.201 179.792 177.584 0.012 0.000 1.165 36 A CA 1.104 53.161 52.037 0.032 0.000 0.645 36 A CB -0.655 18.363 19.000 0.030 0.000 0.807 36 A HN 0.200 nan 8.150 nan 0.000 0.453 37 I N -0.944 119.626 120.570 0.000 0.000 2.406 37 I HA -0.125 4.045 4.170 -0.000 0.000 0.249 37 I C 2.122 178.216 176.117 -0.037 0.000 1.122 37 I CA 0.448 61.738 61.300 -0.016 0.000 1.431 37 I CB -0.201 37.787 38.000 -0.020 0.000 1.087 37 I HN 0.209 nan 8.210 nan 0.000 0.424 38 L N 0.436 121.640 121.223 -0.030 0.000 2.156 38 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 38 L C 2.369 179.213 176.870 -0.043 0.000 1.095 38 L CA 1.646 56.462 54.840 -0.041 0.000 0.770 38 L CB -0.633 41.410 42.059 -0.027 0.000 0.914 38 L HN 0.338 nan 8.230 nan 0.000 0.439 39 L N -0.838 120.369 121.223 -0.026 0.000 2.240 39 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 39 L C 2.567 179.417 176.870 -0.033 0.000 1.106 39 L CA 0.780 55.606 54.840 -0.024 0.000 0.793 39 L CB -0.085 41.970 42.059 -0.007 0.000 0.927 39 L HN 0.185 nan 8.230 nan 0.000 0.446 40 A N -0.216 122.583 122.820 -0.035 0.000 1.873 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 40 A C 1.096 178.615 177.584 -0.108 0.000 1.186 40 A CA 0.679 52.691 52.037 -0.043 0.000 0.616 40 A CB -0.314 18.674 19.000 -0.020 0.000 0.823 40 A HN 0.434 nan 8.150 nan 0.000 0.442 41 E N -2.390 117.727 120.200 -0.139 0.000 2.397 41 E HA 0.397 4.746 4.350 -0.000 0.000 0.254 41 E C 1.085 177.584 176.600 -0.168 0.000 1.231 41 E CA 0.236 56.504 56.400 -0.220 0.000 0.954 41 E CB 0.082 29.663 29.700 -0.198 0.000 1.024 41 E HN 0.599 nan 8.360 nan 0.000 0.481 42 G N 0.072 108.758 108.800 -0.190 0.000 2.225 42 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 42 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 42 G C 0.826 175.671 174.900 -0.093 0.000 0.988 42 G CA 0.256 45.286 45.100 -0.117 0.000 0.625 42 G HN 0.414 nan 8.290 nan 0.000 0.527 43 Q N -0.072 119.654 119.800 -0.123 0.000 2.356 43 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 43 Q C 2.207 178.157 176.000 -0.083 0.000 0.901 43 Q CA 0.723 56.489 55.803 -0.061 0.000 0.938 43 Q CB 0.201 28.915 28.738 -0.041 0.000 1.081 43 Q HN 0.638 nan 8.270 nan 0.000 0.517 44 K N 0.562 120.799 120.400 -0.272 0.000 2.062 44 K HA -0.054 4.265 4.320 -0.000 0.000 0.205 44 K C 2.260 178.860 176.600 0.001 0.000 1.051 44 K CA 1.132 57.169 56.287 -0.416 0.000 0.941 44 K CB -0.037 31.886 32.500 -0.962 0.000 0.719 44 K HN 0.015 nan 8.250 nan 0.000 0.440 45 S N 1.034 116.722 115.700 -0.020 0.000 2.365 45 S HA -0.270 4.200 4.470 -0.000 0.000 0.221 45 S C 2.109 176.794 174.600 0.141 0.000 1.037 45 S CA 1.682 59.919 58.200 0.062 0.000 1.060 45 S CB -0.418 62.796 63.200 0.025 0.000 0.974 45 S HN 0.369 nan 8.310 nan 0.000 0.427 46 A N 0.957 123.855 122.820 0.130 0.000 1.849 46 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 46 A C 2.439 180.201 177.584 0.296 0.000 1.202 46 A CA 2.341 54.489 52.037 0.185 0.000 0.629 46 A CB -1.454 17.636 19.000 0.150 0.000 0.834 46 A HN 0.529 nan 8.150 nan 0.000 0.447 47 V N -0.298 119.820 119.914 0.340 0.000 2.332 47 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 47 V C 2.746 179.195 176.094 0.591 0.000 1.055 47 V CA 2.552 65.154 62.300 0.503 0.000 1.038 47 V CB -1.343 30.861 31.823 0.636 0.000 0.651 47 V HN 0.660 nan 8.190 nan 0.000 0.450 48 T N -0.870 114.023 114.554 0.566 0.000 2.674 48 T HA -0.195 4.154 4.350 -0.000 0.000 0.265 48 T C 1.925 176.827 174.700 0.336 0.000 1.039 48 T CA 1.679 64.072 62.100 0.488 0.000 1.150 48 T CB -0.219 68.918 68.868 0.449 0.000 0.864 48 T HN 0.398 nan 8.240 nan 0.000 0.427 49 E N 0.323 120.680 120.200 0.263 0.000 2.038 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 49 E C 1.798 178.495 176.600 0.163 0.000 1.000 49 E CA 1.132 57.627 56.400 0.159 0.000 0.803 49 E CB -0.620 29.153 29.700 0.122 0.000 0.750 49 E HN 0.548 nan 8.360 nan 0.000 0.448 50 Y N -0.274 120.146 120.300 0.201 0.000 2.069 50 Y HA -0.354 4.196 4.550 -0.001 0.000 0.278 50 Y C 2.296 178.337 175.900 0.234 0.000 1.175 50 Y CA 2.267 60.536 58.100 0.282 0.000 1.134 50 Y CB -0.817 37.816 38.460 0.289 0.000 0.965 50 Y HN 0.251 nan 8.280 nan 0.000 0.498 51 Y N -0.659 119.820 120.300 0.298 0.000 2.145 51 Y HA -0.241 4.309 4.550 -0.001 0.000 0.286 51 Y C 2.168 177.979 175.900 -0.148 0.000 1.145 51 Y CA 1.776 59.844 58.100 -0.053 0.000 1.148 51 Y CB -0.666 37.501 38.460 -0.488 0.000 0.981 51 Y HN 0.156 nan 8.280 nan 0.000 0.507 52 L N 0.707 121.884 121.223 -0.075 0.000 2.083 52 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 52 L C 1.916 178.624 176.870 -0.271 0.000 1.083 52 L CA 1.796 56.536 54.840 -0.168 0.000 0.752 52 L CB -1.352 40.697 42.059 -0.017 0.000 0.899 52 L HN 0.344 nan 8.230 nan 0.000 0.433 53 N N -1.865 116.639 118.700 -0.327 0.000 2.270 53 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 53 N C 1.168 176.257 175.510 -0.702 0.000 1.016 53 N CA 0.957 53.683 53.050 -0.539 0.000 0.870 53 N CB 0.031 38.077 38.487 -0.736 0.000 0.979 53 N HN 0.524 nan 8.380 nan 0.000 0.431 54 H N -1.899 116.972 119.070 -0.332 0.000 2.855 54 H HA 0.306 4.861 4.556 -0.001 0.000 0.259 54 H C 1.119 176.258 175.328 -0.314 0.000 0.972 54 H CA 0.416 56.283 56.048 -0.302 0.000 1.213 54 H CB 0.981 30.534 29.762 -0.348 0.000 1.451 54 H HN 0.154 nan 8.280 nan 0.000 0.484 55 G N 0.614 109.144 108.800 -0.449 0.000 2.147 55 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 55 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 55 G C -0.128 174.456 174.900 -0.527 0.000 1.005 55 G CA 0.340 45.008 45.100 -0.721 0.000 0.713 55 G HN 0.297 nan 8.290 nan 0.000 0.515 56 K N -1.062 119.175 120.400 -0.272 0.000 2.501 56 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 56 K C -0.475 176.280 176.600 0.258 0.000 0.934 56 K CA -0.773 55.545 56.287 0.051 0.000 0.797 56 K CB 1.014 33.620 32.500 0.177 0.000 1.270 56 K HN 0.211 nan 8.250 nan 0.000 0.431 57 W N 5.402 126.943 121.300 0.402 0.000 2.216 57 W HA 0.209 4.868 4.660 -0.001 0.000 0.326 57 W C -1.685 174.804 176.519 -0.049 0.000 1.319 57 W CA -1.453 56.046 57.345 0.256 0.000 1.213 57 W CB 0.438 29.971 29.460 0.122 0.000 1.171 57 W HN 0.362 nan 8.180 nan 0.000 0.557 58 P HA -0.104 nan 4.420 nan 0.000 0.267 58 P C 0.230 177.446 177.300 -0.140 0.000 1.205 58 P CA 0.527 63.319 63.100 -0.513 0.000 0.765 58 P CB 1.161 32.619 31.700 -0.404 0.000 0.828 59 E N 3.101 123.207 120.200 -0.156 0.000 2.152 59 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 59 E C 0.242 176.827 176.600 -0.025 0.000 0.983 59 E CA 0.924 57.298 56.400 -0.042 0.000 0.818 59 E CB 0.276 29.958 29.700 -0.030 0.000 0.758 59 E HN 0.640 nan 8.360 nan 0.000 0.467 60 N N -2.152 116.523 118.700 -0.041 0.000 2.934 60 N HA 0.096 4.836 4.740 -0.000 0.000 0.253 60 N C -0.220 175.289 175.510 -0.001 0.000 1.466 60 N CA -0.552 52.492 53.050 -0.009 0.000 0.858 60 N CB 0.045 38.530 38.487 -0.003 0.000 1.459 60 N HN -0.281 nan 8.380 nan 0.000 0.532 61 N N -0.742 117.969 118.700 0.018 0.000 2.091 61 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 61 N C 0.857 176.388 175.510 0.036 0.000 1.021 61 N CA 2.507 55.575 53.050 0.031 0.000 0.862 61 N CB -0.553 37.952 38.487 0.029 0.000 1.018 61 N HN 0.692 nan 8.380 nan 0.000 0.429 62 T N -0.539 114.031 114.554 0.027 0.000 2.788 62 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 62 T C 2.025 176.756 174.700 0.052 0.000 1.044 62 T CA 1.204 63.327 62.100 0.038 0.000 1.139 62 T CB -0.302 68.583 68.868 0.029 0.000 0.867 62 T HN 0.174 nan 8.240 nan 0.000 0.454 63 S N 1.588 117.298 115.700 0.016 0.000 2.355 63 S HA 0.047 4.517 4.470 -0.000 0.000 0.222 63 S C 2.517 177.168 174.600 0.084 0.000 1.031 63 S CA 0.864 59.065 58.200 0.001 0.000 0.993 63 S CB -0.473 62.605 63.200 -0.204 0.000 0.859 63 S HN 0.595 nan 8.310 nan 0.000 0.453 64 A N 0.543 123.385 122.820 0.037 0.000 2.172 64 A HA 0.403 4.722 4.320 -0.000 0.000 0.216 64 A C 1.474 179.176 177.584 0.197 0.000 1.154 64 A CA 0.852 52.986 52.037 0.162 0.000 0.701 64 A CB -0.959 18.117 19.000 0.127 0.000 0.789 64 A HN 1.039 nan 8.150 nan 0.000 0.465 65 G N -0.964 107.924 108.800 0.148 0.000 2.341 65 G HA2 0.062 4.021 3.960 -0.000 0.000 0.278 65 G HA3 0.062 4.021 3.960 -0.000 0.000 0.278 65 G C 0.016 174.969 174.900 0.088 0.000 1.111 65 G CA 0.587 45.760 45.100 0.121 0.000 0.982 65 G HN 1.838 nan 8.290 nan 0.000 0.502 66 V N -3.574 116.382 119.914 0.070 0.000 3.167 66 V HA 0.960 5.080 4.120 -0.000 0.000 0.310 66 V C 0.902 177.018 176.094 0.038 0.000 1.207 66 V CA -0.741 61.590 62.300 0.051 0.000 1.059 66 V CB 1.320 33.172 31.823 0.049 0.000 1.079 66 V HN 2.089 nan 8.190 nan 0.000 0.446 67 A N 1.058 123.895 122.820 0.028 0.000 2.547 67 A HA 0.382 4.701 4.320 -0.000 0.000 0.269 67 A C 1.861 179.458 177.584 0.022 0.000 1.041 67 A CA 0.968 53.017 52.037 0.021 0.000 0.855 67 A CB -1.137 17.871 19.000 0.014 0.000 0.934 67 A HN 2.222 nan 8.150 nan 0.000 0.521 68 S N 2.280 117.993 115.700 0.022 0.000 2.407 68 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 68 S C 1.333 175.943 174.600 0.016 0.000 1.036 68 S CA 1.910 60.123 58.200 0.021 0.000 1.013 68 S CB -0.251 62.960 63.200 0.020 0.000 0.820 68 S HN 0.731 nan 8.310 nan 0.000 0.476 69 S N 1.778 117.486 115.700 0.013 0.000 2.475 69 S HA 0.462 4.932 4.470 -0.000 0.000 0.281 69 S C -1.848 172.758 174.600 0.010 0.000 1.198 69 S CA -1.134 57.072 58.200 0.010 0.000 1.063 69 S CB 1.713 64.917 63.200 0.007 0.000 0.972 69 S HN 0.156 nan 8.310 nan 0.000 0.486 70 P HA -0.042 nan 4.420 nan 0.000 0.218 70 P C 0.976 178.280 177.300 0.007 0.000 1.149 70 P CA 0.995 64.101 63.100 0.011 0.000 0.817 70 P CB -0.035 31.672 31.700 0.012 0.000 0.785 71 T N -1.141 113.416 114.554 0.004 0.000 3.163 71 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 71 T C 0.548 175.247 174.700 -0.002 0.000 1.156 71 T CA 1.070 63.170 62.100 0.000 0.000 1.072 71 T CB -0.645 68.223 68.868 -0.001 0.000 0.937 71 T HN 0.147 nan 8.240 nan 0.000 0.528 72 D N 0.407 120.807 120.400 0.000 0.000 2.379 72 D HA 0.235 4.875 4.640 -0.000 0.000 0.208 72 D C 0.900 177.198 176.300 -0.003 0.000 1.065 72 D CA 0.158 54.157 54.000 -0.002 0.000 0.848 72 D CB 0.259 41.061 40.800 0.002 0.000 0.949 72 D HN 0.391 nan 8.370 nan 0.000 0.509 73 I N 1.206 121.775 120.570 -0.001 0.000 3.736 73 I HA 0.102 4.271 4.170 -0.000 0.000 0.338 73 I C 0.459 176.573 176.117 -0.006 0.000 1.558 73 I CA -0.334 60.965 61.300 -0.002 0.000 1.147 73 I CB -0.124 37.879 38.000 0.004 0.000 1.275 73 I HN -0.103 nan 8.210 nan 0.000 0.454 74 K N 0.176 120.569 120.400 -0.011 0.000 2.127 74 K HA 0.775 5.095 4.320 -0.000 0.000 0.240 74 K C 0.265 176.847 176.600 -0.031 0.000 1.024 74 K CA -0.582 55.694 56.287 -0.017 0.000 0.918 74 K CB 1.476 33.965 32.500 -0.019 0.000 1.108 74 K HN 0.011 nan 8.250 nan 0.000 0.485 75 G N -0.072 108.701 108.800 -0.045 0.000 3.195 75 G HA2 0.202 4.161 3.960 -0.000 0.000 0.217 75 G HA3 0.202 4.161 3.960 -0.000 0.000 0.217 75 G C -0.334 174.479 174.900 -0.146 0.000 1.166 75 G CA -0.709 44.343 45.100 -0.081 0.000 0.812 75 G HN 0.579 nan 8.290 nan 0.000 0.617 76 K N -0.958 119.272 120.400 -0.285 0.000 2.202 76 K HA 0.184 4.504 4.320 -0.000 0.000 0.201 76 K C 1.471 177.760 176.600 -0.518 0.000 1.051 76 K CA 1.043 57.028 56.287 -0.504 0.000 0.977 76 K CB 0.159 32.135 32.500 -0.873 0.000 0.792 76 K HN 0.397 nan 8.250 nan 0.000 0.469 77 Y N 0.587 120.871 120.300 -0.026 0.000 2.430 77 Y HA 0.230 4.780 4.550 -0.001 0.000 0.248 77 Y C 0.401 176.284 175.900 -0.028 0.000 1.108 77 Y CA -0.752 57.329 58.100 -0.032 0.000 1.264 77 Y CB 0.663 39.097 38.460 -0.044 0.000 1.172 77 Y HN -0.290 nan 8.280 nan 0.000 0.520 78 V N 1.697 121.648 119.914 0.061 0.000 2.370 78 V HA 0.186 4.306 4.120 -0.000 0.000 0.279 78 V C 0.887 176.983 176.094 0.004 0.000 1.029 78 V CA -0.738 61.584 62.300 0.037 0.000 0.870 78 V CB 1.733 33.572 31.823 0.026 0.000 0.984 78 V HN 0.146 nan 8.190 nan 0.000 0.451 79 K N 3.422 123.828 120.400 0.011 0.000 2.426 79 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 79 K C 0.454 177.054 176.600 0.001 0.000 1.028 79 K CA 0.607 56.894 56.287 0.001 0.000 1.047 79 K CB 0.404 32.907 32.500 0.006 0.000 0.821 79 K HN 0.975 nan 8.250 nan 0.000 0.513 80 E N -2.979 117.225 120.200 0.005 0.000 2.337 80 E HA 0.114 4.463 4.350 -0.000 0.000 0.271 80 E C -1.511 175.096 176.600 0.012 0.000 1.276 80 E CA -1.144 55.260 56.400 0.006 0.000 0.937 80 E CB 0.693 30.397 29.700 0.007 0.000 1.396 80 E HN -0.165 nan 8.360 nan 0.000 0.394 81 V N 0.596 120.519 119.914 0.014 0.000 2.697 81 V HA 0.400 4.520 4.120 -0.000 0.000 0.296 81 V C -1.225 174.883 176.094 0.024 0.000 1.140 81 V CA -0.420 61.892 62.300 0.020 0.000 0.921 81 V CB 1.526 33.357 31.823 0.014 0.000 1.036 81 V HN 0.708 nan 8.190 nan 0.000 0.438 82 E N 4.231 124.449 120.200 0.030 0.000 2.222 82 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 82 E C -1.682 174.945 176.600 0.045 0.000 0.884 82 E CA -0.639 55.779 56.400 0.031 0.000 0.764 82 E CB 2.419 32.133 29.700 0.023 0.000 1.169 82 E HN 0.400 nan 8.360 nan 0.000 0.413 83 V N 4.748 124.690 119.914 0.047 0.000 2.383 83 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 83 V C -0.138 175.981 176.094 0.041 0.000 1.036 83 V CA -0.314 62.025 62.300 0.064 0.000 0.889 83 V CB 1.066 32.934 31.823 0.075 0.000 0.985 83 V HN 0.640 nan 8.190 nan 0.000 0.459 84 K N 4.747 125.170 120.400 0.038 0.000 2.579 84 K HA 0.350 4.670 4.320 -0.000 0.000 0.225 84 K C 0.091 176.693 176.600 0.004 0.000 0.992 84 K CA -0.376 55.920 56.287 0.014 0.000 1.018 84 K CB 0.079 32.580 32.500 0.002 0.000 1.249 84 K HN 0.753 nan 8.250 nan 0.000 0.489 85 N N 2.717 121.432 118.700 0.024 0.000 2.746 85 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 85 N C 0.397 175.916 175.510 0.015 0.000 1.055 85 N CA 1.054 54.136 53.050 0.054 0.000 0.699 85 N CB -0.766 37.738 38.487 0.028 0.000 0.919 85 N HN 1.063 nan 8.380 nan 0.000 0.548 86 G N -2.000 106.859 108.800 0.098 0.000 2.284 86 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.247 86 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.247 86 G C 0.140 175.043 174.900 0.004 0.000 1.012 86 G CA 0.370 45.515 45.100 0.076 0.000 0.618 86 G HN 0.432 nan 8.290 nan 0.000 0.521 87 V N 1.743 121.647 119.914 -0.017 0.000 2.432 87 V HA 0.536 4.656 4.120 -0.000 0.000 0.271 87 V C 0.694 176.883 176.094 0.158 0.000 1.046 87 V CA 0.074 62.435 62.300 0.101 0.000 0.945 87 V CB 1.540 33.376 31.823 0.020 0.000 0.992 87 V HN 0.945 nan 8.190 nan 0.000 0.471 88 V N 5.226 125.285 119.914 0.243 0.000 2.328 88 V HA 0.563 4.683 4.120 -0.000 0.000 0.278 88 V C 0.102 176.282 176.094 0.144 0.000 1.021 88 V CA 0.210 62.609 62.300 0.164 0.000 0.838 88 V CB 1.515 33.419 31.823 0.135 0.000 0.999 88 V HN 0.922 nan 8.190 nan 0.000 0.447 89 T N 7.056 121.669 114.554 0.098 0.000 2.771 89 T HA 0.759 5.109 4.350 -0.000 0.000 0.281 89 T C 0.086 174.820 174.700 0.058 0.000 0.982 89 T CA 0.131 62.281 62.100 0.084 0.000 0.978 89 T CB 1.383 70.286 68.868 0.059 0.000 0.930 89 T HN 1.185 nan 8.240 nan 0.000 0.447 90 A N 3.039 125.893 122.820 0.056 0.000 2.305 90 A HA 0.732 5.052 4.320 -0.000 0.000 0.322 90 A C 0.278 177.883 177.584 0.035 0.000 1.187 90 A CA -0.593 51.468 52.037 0.039 0.000 0.825 90 A CB 0.712 19.733 19.000 0.034 0.000 1.164 90 A HN 0.692 nan 8.150 nan 0.000 0.498 91 T N 3.749 118.320 114.554 0.028 0.000 2.823 91 T HA 0.474 4.824 4.350 -0.000 0.000 0.279 91 T C -0.080 174.636 174.700 0.027 0.000 0.998 91 T CA -0.446 61.668 62.100 0.024 0.000 0.994 91 T CB 0.741 69.619 68.868 0.017 0.000 0.960 91 T HN 0.574 nan 8.240 nan 0.000 0.448 92 M N 3.907 123.522 119.600 0.025 0.000 2.180 92 M HA 0.282 4.761 4.480 -0.000 0.000 0.358 92 M C 0.464 176.783 176.300 0.032 0.000 1.233 92 M CA -0.808 54.513 55.300 0.035 0.000 1.114 92 M CB 0.382 32.990 32.600 0.014 0.000 1.594 92 M HN 0.400 nan 8.290 nan 0.000 0.467 93 L N 2.040 123.290 121.223 0.046 0.000 2.209 93 L HA -0.066 4.274 4.340 -0.000 0.000 0.191 93 L C 1.279 178.165 176.870 0.027 0.000 1.082 93 L CA 1.090 55.948 54.840 0.031 0.000 0.870 93 L CB -0.016 42.060 42.059 0.029 0.000 1.200 93 L HN 0.926 nan 8.230 nan 0.000 0.574 94 S N -1.907 113.806 115.700 0.021 0.000 2.679 94 S HA 0.196 4.666 4.470 -0.000 0.000 0.258 94 S C 0.119 174.732 174.600 0.021 0.000 1.068 94 S CA -0.159 58.051 58.200 0.017 0.000 1.115 94 S CB 0.237 63.443 63.200 0.009 0.000 1.078 94 S HN 0.563 nan 8.310 nan 0.000 0.603 95 S N 0.851 116.566 115.700 0.025 0.000 2.640 95 S HA 0.603 5.073 4.470 -0.000 0.000 0.320 95 S C 0.380 175.008 174.600 0.046 0.000 1.097 95 S CA -0.007 58.208 58.200 0.026 0.000 1.092 95 S CB 1.104 64.309 63.200 0.009 0.000 0.988 95 S HN 0.844 nan 8.310 nan 0.000 0.470 96 G N 1.625 110.468 108.800 0.073 0.000 2.134 96 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.209 96 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.209 96 G C -0.166 174.879 174.900 0.241 0.000 0.993 96 G CA -0.087 45.093 45.100 0.135 0.000 0.669 96 G HN 1.212 nan 8.290 nan 0.000 0.519 97 V N -1.768 118.225 119.914 0.132 0.000 2.407 97 V HA 0.724 4.844 4.120 -0.000 0.000 0.291 97 V C 1.131 177.207 176.094 -0.031 0.000 1.018 97 V CA -0.332 62.005 62.300 0.061 0.000 0.842 97 V CB 1.067 32.929 31.823 0.066 0.000 0.996 97 V HN 0.468 nan 8.190 nan 0.000 0.426 98 N N 4.815 123.457 118.700 -0.096 0.000 1.039 98 N HA -0.388 4.352 4.740 -0.000 0.000 0.150 98 N C 1.051 176.528 175.510 -0.056 0.000 0.258 98 N CA 3.382 56.372 53.050 -0.100 0.000 1.012 98 N CB -0.380 37.994 38.487 -0.189 0.000 1.604 98 N HN 1.046 nan 8.380 nan 0.000 0.572 99 N N -2.550 116.105 118.700 -0.075 0.000 2.403 99 N HA 0.018 4.758 4.740 -0.000 0.000 0.321 99 N C -0.985 174.498 175.510 -0.045 0.000 0.721 99 N CA 0.714 53.741 53.050 -0.038 0.000 0.574 99 N CB 0.053 38.533 38.487 -0.013 0.000 2.381 99 N HN 0.638 nan 8.380 nan 0.000 1.152 100 E N 1.274 121.429 120.200 -0.075 0.000 2.496 100 E HA 0.261 4.610 4.350 -0.000 0.000 0.200 100 E C 0.963 177.494 176.600 -0.115 0.000 1.016 100 E CA 0.019 56.390 56.400 -0.049 0.000 0.962 100 E CB 0.135 29.857 29.700 0.036 0.000 1.071 100 E HN 0.683 nan 8.360 nan 0.000 0.457 101 I N -2.191 118.278 120.570 -0.168 0.000 4.624 101 I HA 0.215 4.385 4.170 -0.000 0.000 0.327 101 I C 0.446 176.513 176.117 -0.083 0.000 1.295 101 I CA -0.753 60.443 61.300 -0.174 0.000 1.267 101 I CB 0.244 38.051 38.000 -0.322 0.000 1.249 101 I HN -0.132 nan 8.210 nan 0.000 0.440 102 K N 2.397 122.761 120.400 -0.060 0.000 2.436 102 K HA 0.422 4.741 4.320 -0.000 0.000 0.275 102 K C 1.024 177.618 176.600 -0.009 0.000 0.999 102 K CA 0.545 56.820 56.287 -0.020 0.000 0.980 102 K CB 0.575 33.071 32.500 -0.007 0.000 0.919 102 K HN 0.368 nan 8.250 nan 0.000 0.484 103 G N 1.578 110.379 108.800 0.001 0.000 2.184 103 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.264 103 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.264 103 G C -0.261 174.641 174.900 0.003 0.000 0.975 103 G CA 0.545 45.647 45.100 0.003 0.000 0.642 103 G HN 0.640 nan 8.290 nan 0.000 0.536 104 K N 0.627 121.028 120.400 0.000 0.000 2.095 104 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 104 K C 0.380 176.988 176.600 0.014 0.000 0.977 104 K CA -0.484 55.807 56.287 0.006 0.000 0.900 104 K CB 1.167 33.669 32.500 0.003 0.000 1.060 104 K HN 0.380 nan 8.250 nan 0.000 0.449 105 K N 1.215 121.629 120.400 0.023 0.000 2.469 105 K HA 0.510 4.829 4.320 -0.000 0.000 0.268 105 K C -0.927 175.704 176.600 0.052 0.000 1.027 105 K CA -0.902 55.406 56.287 0.034 0.000 0.893 105 K CB 1.214 33.732 32.500 0.031 0.000 1.460 105 K HN 0.444 nan 8.250 nan 0.000 0.449 106 L N -2.287 118.977 121.223 0.069 0.000 2.341 106 L HA 0.704 5.044 4.340 -0.000 0.000 0.254 106 L C -0.855 176.099 176.870 0.139 0.000 1.040 106 L CA -0.691 54.213 54.840 0.107 0.000 0.837 106 L CB 1.112 43.233 42.059 0.104 0.000 1.425 106 L HN 0.763 nan 8.230 nan 0.000 0.414 107 S N 0.758 116.599 115.700 0.236 0.000 2.599 107 S HA 0.891 5.361 4.470 -0.000 0.000 0.287 107 S C -1.079 173.814 174.600 0.489 0.000 1.105 107 S CA -0.494 57.898 58.200 0.321 0.000 0.899 107 S CB 2.291 65.665 63.200 0.289 0.000 1.100 107 S HN 0.467 nan 8.310 nan 0.000 0.482 108 L N 2.305 123.805 121.223 0.462 0.000 2.406 108 L HA 0.713 5.053 4.340 -0.000 0.000 0.272 108 L C -1.127 176.142 176.870 0.665 0.000 0.980 108 L CA -0.232 54.847 54.840 0.398 0.000 0.831 108 L CB 1.030 43.199 42.059 0.184 0.000 1.253 108 L HN 0.917 nan 8.230 nan 0.000 0.406 109 W N 3.143 124.642 121.300 0.332 0.000 3.032 109 W HA 0.976 5.637 4.660 0.000 0.000 0.341 109 W C -0.969 175.348 176.519 -0.336 0.000 1.202 109 W CA -0.926 56.393 57.345 -0.043 0.000 1.132 109 W CB 1.247 30.616 29.460 -0.150 0.000 1.465 109 W HN 0.696 nan 8.180 nan 0.000 0.576 110 A N 1.315 123.604 122.820 -0.885 0.000 2.414 110 A HA 0.957 5.277 4.320 -0.000 0.000 0.278 110 A C -1.365 176.007 177.584 -0.353 0.000 1.228 110 A CA -1.348 50.069 52.037 -1.033 0.000 0.857 110 A CB 2.020 19.959 19.000 -1.769 0.000 1.389 110 A HN 0.803 nan 8.150 nan 0.000 0.452 111 R N -0.536 119.897 120.500 -0.111 0.000 2.584 111 R HA 0.459 4.798 4.340 -0.000 0.000 0.276 111 R C -0.943 175.422 176.300 0.110 0.000 1.046 111 R CA -0.814 55.374 56.100 0.146 0.000 0.906 111 R CB 1.429 31.920 30.300 0.320 0.000 1.215 111 R HN 0.769 nan 8.270 nan 0.000 0.449 112 R N 2.370 122.958 120.500 0.148 0.000 2.473 112 R HA -0.031 4.308 4.340 -0.000 0.000 0.315 112 R C -0.119 176.247 176.300 0.110 0.000 0.972 112 R CA 0.977 57.152 56.100 0.125 0.000 1.047 112 R CB 0.403 30.825 30.300 0.204 0.000 0.932 112 R HN 0.702 nan 8.270 nan 0.000 0.411 113 E N 3.157 123.408 120.200 0.084 0.000 2.472 113 E HA 0.047 4.396 4.350 -0.000 0.000 0.196 113 E C -0.625 176.012 176.600 0.062 0.000 1.033 113 E CA -0.004 56.434 56.400 0.064 0.000 0.886 113 E CB 0.144 29.868 29.700 0.040 0.000 0.944 113 E HN 0.709 nan 8.360 nan 0.000 0.492 114 N N -0.302 118.445 118.700 0.078 0.000 2.593 114 N HA -0.124 4.615 4.740 -0.000 0.000 0.269 114 N C 0.346 175.880 175.510 0.040 0.000 1.356 114 N CA 0.607 53.692 53.050 0.059 0.000 0.884 114 N CB -1.154 37.360 38.487 0.045 0.000 0.913 114 N HN 0.460 nan 8.380 nan 0.000 0.497 115 G N -0.622 108.199 108.800 0.035 0.000 2.217 115 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 115 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 115 G C 0.075 174.996 174.900 0.034 0.000 0.990 115 G CA 1.266 46.376 45.100 0.017 0.000 0.627 115 G HN 1.927 nan 8.290 nan 0.000 0.522 116 S N -1.855 113.880 115.700 0.058 0.000 2.661 116 S HA 0.901 5.371 4.470 -0.000 0.000 0.268 116 S C -0.666 173.979 174.600 0.075 0.000 1.162 116 S CA 0.290 58.530 58.200 0.068 0.000 0.817 116 S CB 2.397 65.625 63.200 0.047 0.000 1.141 116 S HN 1.970 nan 8.310 nan 0.000 0.477 117 V N -1.830 118.116 119.914 0.052 0.000 3.159 117 V HA 0.881 5.000 4.120 -0.000 0.000 0.308 117 V C -1.223 174.820 176.094 -0.084 0.000 1.190 117 V CA -0.920 61.371 62.300 -0.015 0.000 1.037 117 V CB 1.654 33.443 31.823 -0.056 0.000 1.060 117 V HN 1.280 nan 8.190 nan 0.000 0.437 118 K N 1.457 121.732 120.400 -0.209 0.000 2.324 118 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 118 K C -1.834 174.348 176.600 -0.697 0.000 0.932 118 K CA -0.576 55.505 56.287 -0.343 0.000 0.799 118 K CB 1.795 34.082 32.500 -0.354 0.000 1.154 118 K HN 0.793 nan 8.250 nan 0.000 0.425 119 W N 3.540 124.462 121.300 -0.628 0.000 2.449 119 W HA 0.441 5.102 4.660 0.000 0.000 0.331 119 W C -0.651 175.214 176.519 -1.090 0.000 1.119 119 W CA -0.309 56.610 57.345 -0.710 0.000 1.240 119 W CB 0.844 30.080 29.460 -0.374 0.000 1.251 119 W HN 0.359 nan 8.180 nan 0.000 0.576 120 F N 1.634 121.318 119.950 -0.442 0.000 2.579 120 F HA 0.605 5.132 4.527 0.000 0.000 0.324 120 F C -0.203 175.122 175.800 -0.791 0.000 1.058 120 F CA -1.265 56.270 58.000 -0.776 0.000 0.944 120 F CB 1.382 39.549 39.000 -1.389 0.000 1.245 120 F HN 0.129 nan 8.300 nan 0.000 0.477 121 c N 1.506 119.902 118.600 -0.340 0.000 2.535 121 c HA 0.950 5.519 4.570 -0.000 0.000 0.319 121 c C -0.056 174.066 174.090 0.054 0.000 1.171 121 c CA 0.209 56.462 56.329 -0.126 0.000 1.394 121 c CB 0.287 42.766 42.510 -0.051 0.000 1.990 121 c HN 1.129 nan 8.230 nan 0.000 0.466 122 G N 3.951 112.917 108.800 0.277 0.000 2.435 122 G HA2 0.332 4.292 3.960 -0.000 0.000 0.296 122 G HA3 0.332 4.292 3.960 -0.000 0.000 0.296 122 G C -1.804 173.282 174.900 0.311 0.000 1.240 122 G CA -0.506 44.797 45.100 0.339 0.000 0.872 122 G HN 0.775 nan 8.290 nan 0.000 0.480 123 Q N 0.784 120.724 119.800 0.233 0.000 2.340 123 Q HA 0.314 4.654 4.340 -0.000 0.000 0.249 123 Q C -2.216 173.842 176.000 0.097 0.000 0.957 123 Q CA -1.338 54.547 55.803 0.137 0.000 0.882 123 Q CB 0.928 29.719 28.738 0.089 0.000 1.235 123 Q HN 0.138 nan 8.270 nan 0.000 0.439 124 P HA -0.216 nan 4.420 nan 0.000 0.258 124 P C -1.130 176.112 177.300 -0.097 0.000 1.136 124 P CA 0.691 63.792 63.100 0.002 0.000 0.761 124 P CB 0.279 31.976 31.700 -0.004 0.000 0.724 125 V N 4.168 123.979 119.914 -0.171 0.000 3.040 125 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 125 V C -0.454 175.488 176.094 -0.254 0.000 1.115 125 V CA -0.256 61.840 62.300 -0.339 0.000 0.998 125 V CB 2.886 34.219 31.823 -0.818 0.000 1.042 125 V HN 0.439 nan 8.190 nan 0.000 0.433 126 T N 4.396 118.795 114.554 -0.260 0.000 2.863 126 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 126 T C -0.555 174.019 174.700 -0.209 0.000 1.009 126 T CA -0.474 61.514 62.100 -0.186 0.000 0.989 126 T CB 1.384 70.168 68.868 -0.140 0.000 1.004 126 T HN 0.743 nan 8.240 nan 0.000 0.455 127 R N 1.507 121.905 120.500 -0.171 0.000 2.340 127 R HA 0.392 4.732 4.340 -0.000 0.000 0.300 127 R C 0.538 176.778 176.300 -0.100 0.000 1.069 127 R CA 0.031 56.031 56.100 -0.167 0.000 0.984 127 R CB 0.429 30.624 30.300 -0.175 0.000 1.003 127 R HN 0.677 nan 8.270 nan 0.000 0.459 128 T N 2.374 116.876 114.554 -0.086 0.000 3.031 128 T HA 0.001 4.350 4.350 -0.000 0.000 0.236 128 T C -0.237 174.462 174.700 -0.002 0.000 1.005 128 T CA 0.769 62.841 62.100 -0.046 0.000 1.230 128 T CB 0.025 68.863 68.868 -0.049 0.000 0.913 128 T HN 0.827 nan 8.240 nan 0.000 0.419 129 D N -0.006 120.406 120.400 0.020 0.000 2.497 129 D HA 0.313 4.952 4.640 -0.000 0.000 0.243 129 D C -0.270 176.116 176.300 0.144 0.000 1.039 129 D CA -0.655 53.391 54.000 0.077 0.000 1.052 129 D CB 0.191 41.034 40.800 0.072 0.000 1.344 129 D HN -0.185 nan 8.370 nan 0.000 0.553 130 D N -1.354 119.194 120.400 0.248 0.000 2.393 130 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 130 D C -0.122 176.482 176.300 0.508 0.000 0.974 130 D CA 1.181 55.473 54.000 0.487 0.000 0.931 130 D CB 0.043 41.090 40.800 0.411 0.000 0.889 130 D HN 0.442 nan 8.370 nan 0.000 0.512 131 D N -1.146 119.404 120.400 0.249 0.000 2.785 131 D HA 0.139 4.779 4.640 -0.000 0.000 0.324 131 D C -1.216 175.132 176.300 0.081 0.000 1.523 131 D CA -0.121 53.991 54.000 0.187 0.000 0.789 131 D CB 0.585 41.490 40.800 0.175 0.000 1.171 131 D HN -0.193 nan 8.370 nan 0.000 0.447 132 T N -0.392 114.178 114.554 0.027 0.000 3.295 132 T HA 0.496 4.846 4.350 -0.000 0.000 0.331 132 T C -0.705 173.938 174.700 -0.095 0.000 1.142 132 T CA -0.710 61.377 62.100 -0.020 0.000 1.078 132 T CB 1.595 70.468 68.868 0.008 0.000 1.150 132 T HN -0.008 nan 8.240 nan 0.000 0.465 133 V N -0.431 119.385 119.914 -0.163 0.000 3.155 133 V HA 1.120 5.240 4.120 -0.000 0.000 0.313 133 V C -0.689 175.284 176.094 -0.201 0.000 1.162 133 V CA -1.241 60.891 62.300 -0.279 0.000 1.048 133 V CB 1.563 33.034 31.823 -0.587 0.000 1.092 133 V HN 1.328 nan 8.190 nan 0.000 0.447 134 A N 0.151 122.811 122.820 -0.267 0.000 2.606 134 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 134 A C -1.218 176.167 177.584 -0.331 0.000 1.082 134 A CA -0.638 51.218 52.037 -0.302 0.000 0.685 134 A CB 1.364 20.178 19.000 -0.309 0.000 1.284 134 A HN 0.886 nan 8.150 nan 0.000 0.408 135 D N 1.731 121.895 120.400 -0.394 0.000 2.520 135 D HA 0.299 4.939 4.640 -0.000 0.000 0.243 135 D C 0.814 176.989 176.300 -0.208 0.000 1.160 135 D CA 1.187 55.028 54.000 -0.265 0.000 0.877 135 D CB 0.908 41.555 40.800 -0.256 0.000 1.150 135 D HN 0.690 nan 8.370 nan 0.000 0.494 136 A N 4.141 126.866 122.820 -0.158 0.000 3.074 136 A HA -0.019 4.300 4.320 -0.000 0.000 0.251 136 A C 0.663 178.193 177.584 -0.090 0.000 1.695 136 A CA -0.580 51.386 52.037 -0.118 0.000 1.343 136 A CB -0.502 18.443 19.000 -0.093 0.000 1.078 136 A HN 0.327 nan 8.150 nan 0.000 0.644 137 K N 1.171 121.509 120.400 -0.104 0.000 2.402 137 K HA -0.018 4.302 4.320 -0.000 0.000 0.279 137 K C -0.714 175.850 176.600 -0.060 0.000 1.082 137 K CA 0.823 57.062 56.287 -0.079 0.000 1.080 137 K CB 0.525 32.969 32.500 -0.094 0.000 0.899 137 K HN 0.548 nan 8.250 nan 0.000 0.469 138 D N 2.248 122.623 120.400 -0.042 0.000 2.337 138 D HA 0.057 4.697 4.640 -0.000 0.000 0.349 138 D C 0.861 177.148 176.300 -0.022 0.000 1.123 138 D CA 0.430 54.410 54.000 -0.033 0.000 0.887 138 D CB -0.196 40.585 40.800 -0.032 0.000 1.396 138 D HN 0.697 nan 8.370 nan 0.000 0.510 139 G N 1.302 110.091 108.800 -0.017 0.000 2.148 139 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.203 139 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.203 139 G C 0.467 175.367 174.900 -0.001 0.000 0.993 139 G CA 0.238 45.333 45.100 -0.008 0.000 0.661 139 G HN 0.327 nan 8.290 nan 0.000 0.518 140 K N 0.838 121.237 120.400 -0.001 0.000 2.564 140 K HA 0.177 4.497 4.320 -0.000 0.000 0.205 140 K C 0.455 177.062 176.600 0.012 0.000 1.053 140 K CA -0.209 56.081 56.287 0.004 0.000 1.072 140 K CB 0.961 33.461 32.500 0.000 0.000 0.822 140 K HN 0.712 nan 8.250 nan 0.000 0.497 141 E N 1.464 121.673 120.200 0.016 0.000 2.331 141 E HA 0.195 4.545 4.350 -0.000 0.000 0.272 141 E C -0.120 176.507 176.600 0.044 0.000 1.036 141 E CA -0.481 55.936 56.400 0.029 0.000 0.864 141 E CB 1.310 31.026 29.700 0.027 0.000 1.035 141 E HN 0.039 nan 8.360 nan 0.000 0.408 142 I N 3.050 123.653 120.570 0.055 0.000 2.598 142 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 142 I C 0.631 176.813 176.117 0.108 0.000 1.140 142 I CA 0.099 61.446 61.300 0.078 0.000 1.420 142 I CB 0.225 38.267 38.000 0.069 0.000 1.387 142 I HN 0.332 nan 8.210 nan 0.000 0.553 143 D N 5.265 125.760 120.400 0.158 0.000 2.506 143 D HA -0.054 4.586 4.640 -0.000 0.000 0.234 143 D C 1.358 177.689 176.300 0.051 0.000 1.143 143 D CA 0.320 54.386 54.000 0.110 0.000 0.871 143 D CB 0.904 41.781 40.800 0.128 0.000 1.190 143 D HN 0.583 nan 8.370 nan 0.000 0.459 144 T N 2.499 117.060 114.554 0.011 0.000 2.721 144 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 144 T C 1.798 176.460 174.700 -0.064 0.000 1.038 144 T CA 1.762 63.859 62.100 -0.006 0.000 1.145 144 T CB -0.103 68.763 68.868 -0.004 0.000 0.858 144 T HN 0.562 nan 8.240 nan 0.000 0.459 145 K N 0.566 120.867 120.400 -0.166 0.000 2.280 145 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 145 K C 1.698 178.098 176.600 -0.334 0.000 1.047 145 K CA 1.452 57.575 56.287 -0.273 0.000 0.942 145 K CB -0.300 31.974 32.500 -0.376 0.000 0.739 145 K HN 0.443 nan 8.250 nan 0.000 0.457 146 H N 0.222 119.283 119.070 -0.015 0.000 2.553 146 H HA 0.245 4.801 4.556 -0.001 0.000 0.265 146 H C 0.259 175.567 175.328 -0.034 0.000 0.964 146 H CA 0.014 56.042 56.048 -0.034 0.000 1.156 146 H CB 0.158 29.897 29.762 -0.039 0.000 1.411 146 H HN 0.093 nan 8.280 nan 0.000 0.558 147 L N 2.123 123.379 121.223 0.056 0.000 2.334 147 L HA 0.271 4.611 4.340 -0.000 0.000 0.277 147 L C -1.872 175.006 176.870 0.014 0.000 1.075 147 L CA -1.928 52.936 54.840 0.039 0.000 0.804 147 L CB 1.100 43.189 42.059 0.051 0.000 1.174 147 L HN -0.121 nan 8.230 nan 0.000 0.438 148 P HA -0.018 nan 4.420 nan 0.000 0.273 148 P C 0.363 177.666 177.300 0.005 0.000 1.258 148 P CA -0.083 63.015 63.100 -0.003 0.000 0.802 148 P CB 0.549 32.243 31.700 -0.010 0.000 1.040 149 S N -1.221 114.481 115.700 0.003 0.000 2.461 149 S HA -0.067 4.402 4.470 -0.000 0.000 0.228 149 S C 1.448 176.053 174.600 0.009 0.000 1.005 149 S CA 1.452 59.656 58.200 0.007 0.000 0.942 149 S CB -0.976 62.227 63.200 0.005 0.000 0.776 149 S HN 0.656 nan 8.310 nan 0.000 0.514 150 T N -2.738 111.817 114.554 0.003 0.000 3.100 150 T HA 0.127 4.477 4.350 -0.000 0.000 0.253 150 T C 0.850 175.551 174.700 0.003 0.000 1.118 150 T CA 0.125 62.224 62.100 -0.002 0.000 1.058 150 T CB -0.400 68.458 68.868 -0.017 0.000 0.953 150 T HN 0.324 nan 8.240 nan 0.000 0.515 151 c N 2.615 121.225 118.600 0.016 0.000 3.163 151 c HA 0.554 5.124 4.570 -0.000 0.000 0.228 151 c C 0.820 174.948 174.090 0.063 0.000 1.593 151 c CA -0.778 55.572 56.329 0.034 0.000 1.489 151 c CB -1.273 41.255 42.510 0.031 0.000 2.294 151 c HN 0.296 nan 8.230 nan 0.000 0.508 152 R N 0.826 121.365 120.500 0.066 0.000 2.565 152 R HA 0.221 4.560 4.340 -0.000 0.000 0.347 152 R C -0.394 175.969 176.300 0.106 0.000 1.010 152 R CA -0.187 55.959 56.100 0.077 0.000 1.126 152 R CB -0.116 30.213 30.300 0.049 0.000 1.331 152 R HN 0.600 nan 8.270 nan 0.000 0.552 153 D N 1.626 122.110 120.400 0.140 0.000 2.425 153 D HA 0.039 4.679 4.640 -0.000 0.000 0.247 153 D C 0.055 176.519 176.300 0.274 0.000 1.147 153 D CA 0.490 54.601 54.000 0.186 0.000 0.879 153 D CB 0.870 41.783 40.800 0.189 0.000 1.179 153 D HN 0.051 nan 8.370 nan 0.000 0.456 154 N N 0.502 119.291 118.700 0.149 0.000 2.493 154 N HA 0.094 4.834 4.740 -0.000 0.000 0.275 154 N C 1.328 176.850 175.510 0.020 0.000 1.186 154 N CA -0.788 52.313 53.050 0.086 0.000 0.978 154 N CB 0.831 39.281 38.487 -0.063 0.000 1.184 154 N HN 0.389 nan 8.380 nan 0.000 0.487 155 F N 0.807 120.714 119.950 -0.072 0.000 2.184 155 F HA -0.188 4.339 4.527 -0.001 0.000 0.301 155 F C 1.097 176.783 175.800 -0.190 0.000 1.076 155 F CA 0.973 58.816 58.000 -0.262 0.000 1.295 155 F CB -0.400 38.427 39.000 -0.288 0.000 1.026 155 F HN 0.416 nan 8.300 nan 0.000 0.494 156 D N 0.398 120.127 120.400 -1.118 0.000 2.424 156 D HA 0.320 4.960 4.640 -0.000 0.000 0.220 156 D C 0.652 176.669 176.300 -0.472 0.000 1.150 156 D CA 0.051 53.590 54.000 -0.767 0.000 0.831 156 D CB -0.666 39.573 40.800 -0.934 0.000 0.981 156 D HN 0.460 nan 8.370 nan 0.000 0.500 157 A N 0.507 123.064 122.820 -0.439 0.000 2.531 157 A HA 0.276 4.595 4.320 -0.000 0.000 0.236 157 A C 0.590 177.870 177.584 -0.508 0.000 1.062 157 A CA 0.114 51.913 52.037 -0.397 0.000 0.760 157 A CB 0.531 19.302 19.000 -0.382 0.000 0.995 157 A HN 0.207 nan 8.150 nan 0.000 0.501 158 K N 0.000 120.318 120.400 -0.136 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.312 56.287 0.042 0.000 0.838 158 K CB 0.000 32.504 32.500 0.006 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543