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 3fk7_1_B DATA FIRST_RESID 4 DATA SEQUENCE LDKSKVINSA LELLNEVGIE GLTTRKLAQK LGVEQPTLYW HVKNKRALLD DATA SEQUENCE ALAVEILARH KDYSLPAAGE SWQSFLRNNA MSFRRALLRY RDGAKVHLGT DATA SEQUENCE RPDEKQYDTV ETQLRFMTEN GFSLRDGLYA ILAVIHFTLG AVLEQQEHTA DATA SEQUENCE ALTDRPXXXX XNLPPLLREA LQIMDSDDGE QAFLHGLESL IRGFEVQLTA DATA SEQUENCE LL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.719 176.870 -0.251 0.000 1.165 4 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 4 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 5 D N -1.698 118.468 120.400 -0.390 0.000 3.035 5 D HA 0.247 4.885 4.640 -0.003 0.000 0.248 5 D C 0.882 176.791 176.300 -0.651 0.000 1.260 5 D CA -0.601 53.020 54.000 -0.631 0.000 1.058 5 D CB 0.728 41.400 40.800 -0.214 0.000 1.262 5 D HN -0.099 nan 8.370 nan 0.000 0.633 6 K N -0.392 119.888 120.400 -0.200 0.000 2.128 6 K HA -0.006 4.312 4.320 -0.003 0.000 0.202 6 K C 1.836 178.413 176.600 -0.037 0.000 1.050 6 K CA 1.079 57.361 56.287 -0.008 0.000 0.966 6 K CB -0.073 32.472 32.500 0.076 0.000 0.759 6 K HN 0.376 nan 8.250 nan 0.000 0.454 7 S N 0.783 116.453 115.700 -0.049 0.000 2.402 7 S HA -0.071 4.397 4.470 -0.003 0.000 0.229 7 S C 1.887 176.461 174.600 -0.043 0.000 1.021 7 S CA 0.781 58.958 58.200 -0.039 0.000 0.974 7 S CB -0.072 63.108 63.200 -0.033 0.000 0.800 7 S HN 0.233 nan 8.310 nan 0.000 0.484 8 K N 0.849 121.214 120.400 -0.059 0.000 2.314 8 K HA 0.145 4.463 4.320 -0.003 0.000 0.198 8 K C 1.863 178.439 176.600 -0.038 0.000 1.045 8 K CA 0.489 56.748 56.287 -0.046 0.000 0.988 8 K CB -0.174 32.296 32.500 -0.050 0.000 0.783 8 K HN 0.288 nan 8.250 nan 0.000 0.484 9 V N 1.742 121.629 119.914 -0.045 0.000 2.231 9 V HA -0.307 3.811 4.120 -0.003 0.000 0.248 9 V C 2.201 178.279 176.094 -0.026 0.000 1.054 9 V CA 1.687 63.972 62.300 -0.024 0.000 1.015 9 V CB -0.379 31.441 31.823 -0.006 0.000 0.638 9 V HN 0.221 nan 8.190 nan 0.000 0.444 10 I N 1.054 121.604 120.570 -0.032 0.000 2.248 10 I HA -0.236 3.932 4.170 -0.003 0.000 0.248 10 I C 2.141 178.231 176.117 -0.045 0.000 1.107 10 I CA 1.659 62.932 61.300 -0.044 0.000 1.373 10 I CB -0.696 37.276 38.000 -0.046 0.000 1.055 10 I HN 0.410 nan 8.210 nan 0.000 0.418 11 N N -0.871 117.812 118.700 -0.028 0.000 2.376 11 N HA -0.020 4.718 4.740 -0.003 0.000 0.177 11 N C 1.935 177.444 175.510 -0.000 0.000 1.024 11 N CA 0.906 53.948 53.050 -0.012 0.000 0.893 11 N CB -0.215 38.270 38.487 -0.003 0.000 0.980 11 N HN 0.240 nan 8.380 nan 0.000 0.439 12 S N 1.027 116.724 115.700 -0.006 0.000 2.371 12 S HA 0.048 4.516 4.470 -0.003 0.000 0.224 12 S C 2.111 176.711 174.600 -0.001 0.000 1.029 12 S CA 0.890 59.091 58.200 0.001 0.000 0.978 12 S CB -0.119 63.080 63.200 -0.002 0.000 0.833 12 S HN 0.466 nan 8.310 nan 0.000 0.466 13 A N 1.238 124.048 122.820 -0.017 0.000 1.969 13 A HA 0.047 4.365 4.320 -0.003 0.000 0.218 13 A C 2.057 179.619 177.584 -0.036 0.000 1.169 13 A CA 0.961 52.983 52.037 -0.025 0.000 0.635 13 A CB -0.618 18.360 19.000 -0.037 0.000 0.810 13 A HN 0.449 nan 8.150 nan 0.000 0.445 14 L N -0.975 120.212 121.223 -0.061 0.000 2.093 14 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 14 L C 2.677 179.586 176.870 0.066 0.000 1.085 14 L CA 1.732 56.513 54.840 -0.100 0.000 0.755 14 L CB -0.363 41.578 42.059 -0.197 0.000 0.904 14 L HN 0.575 nan 8.230 nan 0.000 0.435 15 E N 0.145 120.387 120.200 0.070 0.000 2.047 15 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 15 E C 2.217 178.855 176.600 0.064 0.000 0.987 15 E CA 0.915 57.368 56.400 0.088 0.000 0.799 15 E CB 0.075 29.809 29.700 0.058 0.000 0.752 15 E HN 0.229 nan 8.360 nan 0.000 0.449 16 L N 1.094 122.339 121.223 0.038 0.000 2.017 16 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 16 L C 2.393 179.284 176.870 0.034 0.000 1.073 16 L CA 1.386 56.242 54.840 0.027 0.000 0.745 16 L CB -0.811 41.256 42.059 0.013 0.000 0.894 16 L HN 0.259 nan 8.230 nan 0.000 0.432 17 L N 0.005 121.251 121.223 0.037 0.000 2.021 17 L HA -0.296 4.042 4.340 -0.003 0.000 0.215 17 L C 2.276 179.192 176.870 0.077 0.000 1.074 17 L CA 1.989 56.858 54.840 0.048 0.000 0.760 17 L CB -1.075 41.007 42.059 0.037 0.000 0.889 17 L HN 0.377 nan 8.230 nan 0.000 0.433 18 N N -0.231 118.543 118.700 0.123 0.000 2.149 18 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 18 N C 1.767 177.302 175.510 0.041 0.000 1.019 18 N CA 1.587 54.694 53.050 0.095 0.000 0.857 18 N CB -0.067 38.485 38.487 0.108 0.000 0.997 18 N HN 0.583 nan 8.380 nan 0.000 0.426 19 E N -0.583 119.640 120.200 0.038 0.000 2.028 19 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 19 E C 1.632 178.240 176.600 0.012 0.000 0.984 19 E CA 1.421 57.832 56.400 0.019 0.000 0.800 19 E CB 0.220 29.931 29.700 0.018 0.000 0.758 19 E HN 0.336 nan 8.360 nan 0.000 0.448 20 V N -3.426 116.497 119.914 0.015 0.000 3.556 20 V HA 0.447 4.565 4.120 -0.003 0.000 0.287 20 V C 0.716 176.816 176.094 0.010 0.000 1.422 20 V CA 0.156 62.461 62.300 0.009 0.000 1.038 20 V CB 0.012 31.839 31.823 0.007 0.000 0.850 20 V HN 0.272 nan 8.190 nan 0.000 0.437 21 G N 0.681 109.491 108.800 0.017 0.000 2.829 21 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.628 21 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.628 21 G C 0.317 175.226 174.900 0.014 0.000 1.412 21 G CA 0.094 45.204 45.100 0.017 0.000 0.864 21 G HN 0.677 nan 8.290 nan 0.000 0.544 22 I N 0.117 120.696 120.570 0.015 0.000 2.264 22 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 22 I C 2.533 178.654 176.117 0.006 0.000 1.111 22 I CA 2.574 63.880 61.300 0.011 0.000 1.382 22 I CB -0.166 37.842 38.000 0.014 0.000 1.060 22 I HN 0.766 nan 8.210 nan 0.000 0.418 23 E N 0.196 120.400 120.200 0.006 0.000 2.051 23 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 23 E C 2.035 178.636 176.600 0.003 0.000 0.991 23 E CA 1.275 57.677 56.400 0.004 0.000 0.799 23 E CB -0.367 29.335 29.700 0.003 0.000 0.748 23 E HN 0.673 nan 8.360 nan 0.000 0.449 24 G N 0.901 109.703 108.800 0.003 0.000 2.650 24 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.214 24 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.214 24 G C 0.626 175.527 174.900 0.002 0.000 1.136 24 G CA -0.258 44.843 45.100 0.002 0.000 0.789 24 G HN 0.060 nan 8.290 nan 0.000 0.536 25 L N 3.520 124.744 121.223 0.002 0.000 2.462 25 L HA 0.369 4.707 4.340 -0.003 0.000 0.283 25 L C 0.653 177.522 176.870 -0.002 0.000 1.166 25 L CA -0.247 54.593 54.840 0.000 0.000 0.964 25 L CB -0.356 41.702 42.059 -0.001 0.000 1.294 25 L HN 0.092 nan 8.230 nan 0.000 0.449 26 T N -0.680 113.873 114.554 -0.002 0.000 2.940 26 T HA 0.357 4.705 4.350 -0.003 0.000 0.288 26 T C 1.250 175.948 174.700 -0.003 0.000 1.033 26 T CA -0.139 61.959 62.100 -0.002 0.000 1.033 26 T CB 1.262 70.129 68.868 -0.002 0.000 1.079 26 T HN 0.433 nan 8.240 nan 0.000 0.496 27 T N 0.781 115.334 114.554 -0.002 0.000 2.635 27 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 27 T C 1.967 176.664 174.700 -0.005 0.000 1.040 27 T CA 1.781 63.880 62.100 -0.002 0.000 1.156 27 T CB -0.371 68.498 68.868 0.002 0.000 0.863 27 T HN 0.694 nan 8.240 nan 0.000 0.430 28 R N 0.986 121.482 120.500 -0.006 0.000 2.080 28 R HA -0.084 4.254 4.340 -0.003 0.000 0.236 28 R C 2.471 178.768 176.300 -0.006 0.000 1.137 28 R CA 1.564 57.659 56.100 -0.008 0.000 0.943 28 R CB -0.095 30.200 30.300 -0.008 0.000 0.846 28 R HN 0.287 nan 8.270 nan 0.000 0.431 29 K N 0.041 120.439 120.400 -0.003 0.000 2.097 29 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 29 K C 2.023 178.623 176.600 -0.000 0.000 1.049 29 K CA 1.023 57.309 56.287 -0.002 0.000 0.933 29 K CB -0.172 32.328 32.500 -0.000 0.000 0.717 29 K HN 0.137 nan 8.250 nan 0.000 0.442 30 L N 1.048 122.271 121.223 -0.001 0.000 2.056 30 L HA -0.074 4.264 4.340 -0.003 0.000 0.207 30 L C 2.193 179.064 176.870 0.001 0.000 1.078 30 L CA 1.653 56.492 54.840 0.000 0.000 0.749 30 L CB -0.758 41.300 42.059 -0.001 0.000 0.901 30 L HN 0.083 nan 8.230 nan 0.000 0.433 31 A N -0.990 121.830 122.820 -0.000 0.000 1.892 31 A HA -0.307 4.011 4.320 -0.003 0.000 0.218 31 A C 2.166 179.751 177.584 0.001 0.000 1.188 31 A CA 2.081 54.118 52.037 -0.000 0.000 0.631 31 A CB -0.643 18.352 19.000 -0.009 0.000 0.822 31 A HN 0.654 nan 8.150 nan 0.000 0.447 32 Q N -0.787 119.013 119.800 -0.000 0.000 2.030 32 Q HA -0.249 4.089 4.340 -0.003 0.000 0.204 32 Q C 2.254 178.256 176.000 0.004 0.000 0.986 32 Q CA 1.995 57.799 55.803 0.001 0.000 0.843 32 Q CB -0.264 28.474 28.738 0.000 0.000 0.904 32 Q HN 0.751 nan 8.270 nan 0.000 0.420 33 K N 0.786 121.189 120.400 0.004 0.000 2.152 33 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 33 K C 1.854 178.457 176.600 0.006 0.000 1.048 33 K CA 1.007 57.297 56.287 0.005 0.000 0.933 33 K CB -0.006 32.497 32.500 0.005 0.000 0.721 33 K HN 0.151 nan 8.250 nan 0.000 0.447 34 L N -0.491 120.735 121.223 0.006 0.000 2.209 34 L HA 0.109 4.447 4.340 -0.003 0.000 0.207 34 L C 0.958 177.835 176.870 0.012 0.000 1.094 34 L CA 0.519 55.364 54.840 0.008 0.000 0.790 34 L CB -0.190 41.875 42.059 0.010 0.000 0.932 34 L HN 0.544 nan 8.230 nan 0.000 0.447 35 G N 1.311 110.118 108.800 0.011 0.000 2.368 35 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.290 35 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.290 35 G C -0.231 174.680 174.900 0.019 0.000 1.098 35 G CA 0.248 45.356 45.100 0.013 0.000 1.073 35 G HN 0.340 nan 8.290 nan 0.000 0.511 36 V N -4.229 115.695 119.914 0.018 0.000 3.206 36 V HA 0.895 5.013 4.120 -0.003 0.000 0.305 36 V C 0.147 176.243 176.094 0.004 0.000 1.257 36 V CA -1.576 60.738 62.300 0.025 0.000 1.057 36 V CB 1.938 33.789 31.823 0.047 0.000 1.075 36 V HN 0.257 nan 8.190 nan 0.000 0.443 37 E N 0.614 120.809 120.200 -0.008 0.000 2.392 37 E HA 0.146 4.494 4.350 -0.003 0.000 0.256 37 E C 0.607 177.164 176.600 -0.072 0.000 1.145 37 E CA 0.042 56.418 56.400 -0.041 0.000 0.929 37 E CB 1.234 30.902 29.700 -0.053 0.000 0.998 37 E HN 0.848 nan 8.360 nan 0.000 0.442 38 Q N 1.051 120.804 119.800 -0.078 0.000 2.079 38 Q HA -0.097 4.241 4.340 -0.003 0.000 0.200 38 Q C -0.878 175.041 176.000 -0.135 0.000 0.974 38 Q CA 1.312 57.067 55.803 -0.079 0.000 0.840 38 Q CB -0.551 28.151 28.738 -0.061 0.000 0.898 38 Q HN 0.287 nan 8.270 nan 0.000 0.430 39 P HA -0.089 nan 4.420 nan 0.000 0.226 39 P C 0.815 177.688 177.300 -0.712 0.000 1.153 39 P CA 1.520 64.387 63.100 -0.389 0.000 0.777 39 P CB -0.073 31.395 31.700 -0.388 0.000 0.794 40 T N -3.813 110.377 114.554 -0.606 0.000 3.035 40 T HA 0.016 4.364 4.350 -0.003 0.000 0.259 40 T C 1.674 176.294 174.700 -0.133 0.000 1.078 40 T CA 0.355 62.024 62.100 -0.719 0.000 1.132 40 T CB -0.975 67.777 68.868 -0.193 0.000 0.900 40 T HN -0.123 nan 8.240 nan 0.000 0.480 41 L N 0.424 121.619 121.223 -0.046 0.000 2.131 41 L HA 0.107 4.445 4.340 -0.003 0.000 0.210 41 L C 2.309 179.215 176.870 0.060 0.000 1.092 41 L CA 1.373 56.263 54.840 0.083 0.000 0.759 41 L CB -1.076 41.003 42.059 0.033 0.000 0.903 41 L HN 0.404 nan 8.230 nan 0.000 0.435 42 Y N -1.451 118.723 120.300 -0.212 0.000 2.256 42 Y HA -0.309 4.237 4.550 -0.007 0.000 0.288 42 Y C 1.991 177.796 175.900 -0.159 0.000 1.155 42 Y CA 1.520 59.494 58.100 -0.210 0.000 1.203 42 Y CB -0.189 38.086 38.460 -0.308 0.000 0.980 42 Y HN 0.189 nan 8.280 nan 0.000 0.530 43 W N 0.010 121.280 121.300 -0.049 0.000 2.421 43 W HA -0.146 4.517 4.660 0.005 0.000 0.270 43 W C 1.498 177.648 176.519 -0.615 0.000 1.233 43 W CA 2.039 59.154 57.345 -0.384 0.000 1.226 43 W CB -0.760 28.330 29.460 -0.616 0.000 1.121 43 W HN 0.495 nan 8.180 nan 0.000 0.579 44 H N -3.381 115.760 119.070 0.118 0.000 2.258 44 H HA 0.189 4.742 4.556 -0.005 0.000 0.250 44 H C 0.177 175.474 175.328 -0.051 0.000 0.908 44 H CA 0.130 56.203 56.048 0.042 0.000 1.096 44 H CB 0.067 29.874 29.762 0.074 0.000 1.422 44 H HN -0.393 nan 8.280 nan 0.000 0.469 45 V N 3.018 122.958 119.914 0.044 0.000 2.275 45 V HA 0.082 4.200 4.120 -0.003 0.000 0.272 45 V C 0.967 176.965 176.094 -0.159 0.000 1.028 45 V CA -0.215 62.053 62.300 -0.053 0.000 0.810 45 V CB 1.113 32.930 31.823 -0.010 0.000 1.043 45 V HN 0.313 nan 8.190 nan 0.000 0.453 46 K N 4.314 124.532 120.400 -0.304 0.000 2.001 46 K HA -0.207 4.111 4.320 -0.003 0.000 0.223 46 K C 0.866 177.377 176.600 -0.148 0.000 1.055 46 K CA 2.642 58.627 56.287 -0.502 0.000 0.965 46 K CB 0.179 32.443 32.500 -0.393 0.000 0.730 46 K HN 0.889 nan 8.250 nan 0.000 0.449 47 N N -2.309 116.349 118.700 -0.069 0.000 3.479 47 N HA 0.081 4.819 4.740 -0.003 0.000 0.336 47 N C -0.016 175.485 175.510 -0.015 0.000 1.623 47 N CA -0.729 52.319 53.050 -0.004 0.000 0.759 47 N CB 0.432 38.930 38.487 0.019 0.000 2.016 47 N HN -0.146 nan 8.380 nan 0.000 0.637 48 K N -0.875 119.522 120.400 -0.005 0.000 2.167 48 K HA 0.050 4.367 4.320 -0.003 0.000 0.203 48 K C 1.729 178.320 176.600 -0.016 0.000 1.052 48 K CA 0.702 56.983 56.287 -0.010 0.000 0.956 48 K CB 0.010 32.507 32.500 -0.004 0.000 0.735 48 K HN 0.363 nan 8.250 nan 0.000 0.451 49 R N 0.950 121.442 120.500 -0.012 0.000 2.070 49 R HA -0.039 4.299 4.340 -0.003 0.000 0.233 49 R C 1.926 178.211 176.300 -0.025 0.000 1.137 49 R CA 1.912 58.003 56.100 -0.014 0.000 0.945 49 R CB -0.832 29.465 30.300 -0.005 0.000 0.845 49 R HN 0.231 nan 8.270 nan 0.000 0.430 50 A N 0.676 123.477 122.820 -0.032 0.000 1.908 50 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 50 A C 2.074 179.629 177.584 -0.048 0.000 1.181 50 A CA 1.638 53.648 52.037 -0.045 0.000 0.627 50 A CB -0.869 18.091 19.000 -0.067 0.000 0.818 50 A HN 0.383 nan 8.150 nan 0.000 0.445 51 L N -0.153 121.043 121.223 -0.045 0.000 1.989 51 L HA -0.148 4.190 4.340 -0.003 0.000 0.211 51 L C 2.289 179.127 176.870 -0.053 0.000 1.071 51 L CA 1.891 56.705 54.840 -0.044 0.000 0.749 51 L CB -0.663 41.376 42.059 -0.034 0.000 0.890 51 L HN 0.405 nan 8.230 nan 0.000 0.431 52 L N -0.601 120.593 121.223 -0.049 0.000 2.046 52 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 52 L C 2.327 179.145 176.870 -0.088 0.000 1.077 52 L CA 1.381 56.184 54.840 -0.062 0.000 0.747 52 L CB -0.848 41.186 42.059 -0.042 0.000 0.896 52 L HN 0.316 nan 8.230 nan 0.000 0.432 53 D N 0.219 120.577 120.400 -0.069 0.000 2.104 53 D HA -0.197 4.441 4.640 -0.003 0.000 0.194 53 D C 2.219 178.467 176.300 -0.087 0.000 0.994 53 D CA 1.639 55.596 54.000 -0.073 0.000 0.830 53 D CB -0.126 40.648 40.800 -0.043 0.000 0.959 53 D HN 0.322 nan 8.370 nan 0.000 0.452 54 A N 0.482 123.258 122.820 -0.073 0.000 1.933 54 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 54 A C 2.412 179.942 177.584 -0.089 0.000 1.175 54 A CA 0.959 52.953 52.037 -0.071 0.000 0.628 54 A CB -0.734 18.232 19.000 -0.057 0.000 0.814 54 A HN 0.222 nan 8.150 nan 0.000 0.444 55 L N -0.962 120.196 121.223 -0.108 0.000 2.056 55 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 55 L C 3.146 179.918 176.870 -0.162 0.000 1.078 55 L CA 0.998 55.758 54.840 -0.133 0.000 0.749 55 L CB -0.665 41.315 42.059 -0.133 0.000 0.901 55 L HN 0.451 nan 8.230 nan 0.000 0.433 56 A N -0.063 122.602 122.820 -0.259 0.000 1.883 56 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 56 A C 2.332 179.812 177.584 -0.173 0.000 1.186 56 A CA 2.106 53.814 52.037 -0.547 0.000 0.624 56 A CB -0.956 17.571 19.000 -0.789 0.000 0.822 56 A HN 0.197 nan 8.150 nan 0.000 0.444 57 V N -0.017 119.840 119.914 -0.095 0.000 2.343 57 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 57 V C 2.616 178.717 176.094 0.013 0.000 1.051 57 V CA 2.491 64.786 62.300 -0.007 0.000 1.036 57 V CB -0.739 31.066 31.823 -0.031 0.000 0.654 57 V HN 0.747 nan 8.190 nan 0.000 0.451 58 E N 0.405 120.591 120.200 -0.024 0.000 2.106 58 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 58 E C 1.929 178.538 176.600 0.015 0.000 0.984 58 E CA 1.445 57.830 56.400 -0.025 0.000 0.806 58 E CB -0.362 29.301 29.700 -0.061 0.000 0.750 58 E HN 0.608 nan 8.360 nan 0.000 0.458 59 I N 0.120 120.725 120.570 0.057 0.000 2.226 59 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 59 I C 2.150 178.422 176.117 0.260 0.000 1.100 59 I CA 0.898 62.318 61.300 0.200 0.000 1.374 59 I CB -0.167 37.977 38.000 0.240 0.000 1.057 59 I HN 0.182 nan 8.210 nan 0.000 0.413 60 L N 0.074 121.445 121.223 0.246 0.000 2.072 60 L HA -0.101 4.237 4.340 -0.003 0.000 0.205 60 L C 2.855 179.798 176.870 0.121 0.000 1.079 60 L CA 1.065 56.042 54.840 0.228 0.000 0.752 60 L CB -0.808 41.415 42.059 0.274 0.000 0.906 60 L HN 0.211 nan 8.230 nan 0.000 0.436 61 A N 0.352 123.213 122.820 0.068 0.000 1.940 61 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 61 A C 2.416 179.973 177.584 -0.044 0.000 1.176 61 A CA 1.583 53.626 52.037 0.010 0.000 0.631 61 A CB -0.407 18.588 19.000 -0.008 0.000 0.814 61 A HN 0.339 nan 8.150 nan 0.000 0.446 62 R N -2.149 118.285 120.500 -0.111 0.000 2.080 62 R HA 0.032 4.370 4.340 -0.003 0.000 0.222 62 R C 1.199 177.240 176.300 -0.431 0.000 1.107 62 R CA 1.292 57.179 56.100 -0.354 0.000 0.980 62 R CB -0.117 29.812 30.300 -0.618 0.000 0.879 62 R HN 0.648 nan 8.270 nan 0.000 0.439 63 H N -0.967 118.163 119.070 0.100 0.000 3.058 63 H HA 0.170 4.724 4.556 -0.004 0.000 0.266 63 H C -0.169 175.212 175.328 0.089 0.000 1.135 63 H CA -0.066 56.038 56.048 0.094 0.000 1.174 63 H CB 0.792 30.622 29.762 0.115 0.000 1.581 63 H HN -0.057 nan 8.280 nan 0.000 0.553 64 K N 2.824 123.332 120.400 0.180 0.000 2.244 64 K HA 0.047 4.365 4.320 -0.003 0.000 0.263 64 K C -0.184 176.496 176.600 0.133 0.000 1.103 64 K CA -0.315 56.075 56.287 0.172 0.000 0.966 64 K CB 0.391 33.014 32.500 0.205 0.000 1.429 64 K HN 0.066 nan 8.250 nan 0.000 0.434 65 D N 2.044 122.523 120.400 0.133 0.000 2.340 65 D HA -0.096 4.542 4.640 -0.003 0.000 0.220 65 D C -0.441 175.943 176.300 0.140 0.000 1.039 65 D CA 0.161 54.226 54.000 0.108 0.000 0.866 65 D CB -0.095 40.759 40.800 0.089 0.000 0.913 65 D HN 0.341 nan 8.370 nan 0.000 0.523 66 Y N -0.078 120.248 120.300 0.043 0.000 2.350 66 Y HA 0.525 5.073 4.550 -0.004 0.000 0.338 66 Y C 0.265 176.182 175.900 0.029 0.000 0.961 66 Y CA -0.705 57.414 58.100 0.032 0.000 1.100 66 Y CB 2.333 40.806 38.460 0.022 0.000 1.179 66 Y HN -0.141 nan 8.280 nan 0.000 0.454 67 S N 4.125 119.609 115.700 -0.359 0.000 2.784 67 S HA 0.344 4.812 4.470 -0.003 0.000 0.266 67 S C -0.670 173.779 174.600 -0.251 0.000 1.079 67 S CA -0.167 57.926 58.200 -0.179 0.000 0.989 67 S CB 0.541 63.707 63.200 -0.058 0.000 0.926 67 S HN 0.484 nan 8.310 nan 0.000 0.497 68 L N 3.353 124.271 121.223 -0.508 0.000 2.346 68 L HA 0.532 4.870 4.340 -0.003 0.000 0.274 68 L C -2.649 173.977 176.870 -0.408 0.000 1.007 68 L CA -2.460 52.189 54.840 -0.318 0.000 0.818 68 L CB 1.617 43.545 42.059 -0.218 0.000 1.284 68 L HN -0.036 nan 8.230 nan 0.000 0.424 69 P HA 0.131 nan 4.420 nan 0.000 0.271 69 P C -0.698 176.540 177.300 -0.104 0.000 1.216 69 P CA -0.296 62.678 63.100 -0.210 0.000 0.776 69 P CB 0.937 32.134 31.700 -0.838 0.000 0.881 70 A N 2.959 125.804 122.820 0.043 0.000 2.313 70 A HA 0.515 4.833 4.320 -0.003 0.000 0.261 70 A C 0.515 178.136 177.584 0.061 0.000 1.090 70 A CA -0.222 51.847 52.037 0.053 0.000 0.807 70 A CB -0.301 18.760 19.000 0.103 0.000 1.055 70 A HN 0.636 nan 8.150 nan 0.000 0.492 71 A N -0.183 122.669 122.820 0.054 0.000 2.546 71 A HA 0.470 4.788 4.320 -0.003 0.000 0.243 71 A C 1.558 179.193 177.584 0.085 0.000 1.063 71 A CA 0.828 52.905 52.037 0.066 0.000 0.757 71 A CB -0.982 18.047 19.000 0.048 0.000 0.991 71 A HN 2.738 nan 8.150 nan 0.000 0.503 72 G N 1.282 110.147 108.800 0.108 0.000 2.176 72 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.253 72 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.253 72 G C 0.171 175.155 174.900 0.139 0.000 0.979 72 G CA 0.532 45.696 45.100 0.107 0.000 0.641 72 G HN 1.128 nan 8.290 nan 0.000 0.530 73 E N 1.476 121.788 120.200 0.187 0.000 2.313 73 E HA 0.527 4.875 4.350 -0.003 0.000 0.276 73 E C 1.144 177.933 176.600 0.315 0.000 1.031 73 E CA 0.133 56.662 56.400 0.216 0.000 0.857 73 E CB 0.488 30.320 29.700 0.220 0.000 1.040 73 E HN 0.546 nan 8.360 nan 0.000 0.408 74 S N 5.019 120.848 115.700 0.216 0.000 2.579 74 S HA -0.035 4.433 4.470 -0.003 0.000 0.275 74 S C 1.322 176.151 174.600 0.381 0.000 1.345 74 S CA -0.429 57.873 58.200 0.169 0.000 1.031 74 S CB 0.325 63.490 63.200 -0.058 0.000 0.892 74 S HN 0.836 nan 8.310 nan 0.000 0.529 75 W N 1.804 123.352 121.300 0.413 0.000 2.374 75 W HA -0.148 4.509 4.660 -0.004 0.000 0.288 75 W C 1.119 177.937 176.519 0.498 0.000 1.218 75 W CA 0.939 58.632 57.345 0.579 0.000 1.245 75 W CB -1.184 28.490 29.460 0.357 0.000 1.126 75 W HN 0.661 nan 8.180 nan 0.000 0.545 76 Q N 1.571 121.153 119.800 -0.364 0.000 2.050 76 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 76 Q C 2.702 178.691 176.000 -0.018 0.000 0.980 76 Q CA 2.966 58.557 55.803 -0.353 0.000 0.840 76 Q CB -0.876 27.503 28.738 -0.598 0.000 0.898 76 Q HN 0.246 nan 8.270 nan 0.000 0.424 77 S N -0.578 115.129 115.700 0.012 0.000 2.383 77 S HA -0.133 4.335 4.470 -0.003 0.000 0.227 77 S C 1.649 176.288 174.600 0.066 0.000 1.026 77 S CA 0.808 59.024 58.200 0.028 0.000 0.981 77 S CB -0.344 62.880 63.200 0.040 0.000 0.818 77 S HN 0.466 nan 8.310 nan 0.000 0.472 78 F N 2.216 122.239 119.950 0.122 0.000 2.095 78 F HA -0.034 4.491 4.527 -0.003 0.000 0.298 78 F C 1.775 177.666 175.800 0.151 0.000 1.104 78 F CA 1.614 59.717 58.000 0.171 0.000 1.232 78 F CB -0.574 38.546 39.000 0.201 0.000 0.987 78 F HN 0.192 nan 8.300 nan 0.000 0.475 79 L N 0.117 121.324 121.223 -0.027 0.000 2.042 79 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 79 L C 2.834 179.640 176.870 -0.107 0.000 1.076 79 L CA 1.775 56.554 54.840 -0.103 0.000 0.749 79 L CB -0.721 41.510 42.059 0.286 0.000 0.893 79 L HN 0.163 nan 8.230 nan 0.000 0.432 80 R N 0.134 120.595 120.500 -0.065 0.000 2.070 80 R HA -0.154 4.184 4.340 -0.003 0.000 0.233 80 R C 2.185 178.398 176.300 -0.144 0.000 1.137 80 R CA 1.648 57.705 56.100 -0.071 0.000 0.945 80 R CB -0.108 30.152 30.300 -0.068 0.000 0.845 80 R HN 0.398 nan 8.270 nan 0.000 0.430 81 N N 0.801 119.299 118.700 -0.336 0.000 2.166 81 N HA -0.161 4.577 4.740 -0.003 0.000 0.186 81 N C 1.424 176.668 175.510 -0.442 0.000 1.019 81 N CA 0.992 53.694 53.050 -0.579 0.000 0.856 81 N CB -0.478 37.202 38.487 -1.345 0.000 0.993 81 N HN 0.312 nan 8.380 nan 0.000 0.426 82 N N 1.122 119.605 118.700 -0.362 0.000 2.120 82 N HA -0.052 4.686 4.740 -0.003 0.000 0.188 82 N C 1.634 177.165 175.510 0.036 0.000 1.024 82 N CA 1.063 54.068 53.050 -0.075 0.000 0.852 82 N CB -0.068 38.231 38.487 -0.314 0.000 1.003 82 N HN 0.197 nan 8.380 nan 0.000 0.424 83 A N 1.200 124.048 122.820 0.046 0.000 1.877 83 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 83 A C 2.255 180.029 177.584 0.318 0.000 1.186 83 A CA 1.169 53.356 52.037 0.250 0.000 0.620 83 A CB -0.330 18.832 19.000 0.269 0.000 0.822 83 A HN 0.149 nan 8.150 nan 0.000 0.443 84 M N -0.560 119.170 119.600 0.216 0.000 2.132 84 M HA -0.068 4.410 4.480 -0.003 0.000 0.263 84 M C 2.468 178.821 176.300 0.088 0.000 1.065 84 M CA 1.746 57.154 55.300 0.179 0.000 1.122 84 M CB -1.363 31.308 32.600 0.119 0.000 1.365 84 M HN 0.496 nan 8.290 nan 0.000 0.411 85 S N 0.043 115.801 115.700 0.097 0.000 2.382 85 S HA -0.157 4.311 4.470 -0.003 0.000 0.228 85 S C 1.772 176.472 174.600 0.167 0.000 1.027 85 S CA 1.042 59.318 58.200 0.126 0.000 0.991 85 S CB -0.307 63.002 63.200 0.181 0.000 0.823 85 S HN 0.401 nan 8.310 nan 0.000 0.469 86 F N 2.691 122.651 119.950 0.015 0.000 2.146 86 F HA 0.088 4.613 4.527 -0.003 0.000 0.298 86 F C 2.329 178.078 175.800 -0.084 0.000 1.096 86 F CA 1.733 59.721 58.000 -0.020 0.000 1.275 86 F CB -0.768 38.231 39.000 -0.001 0.000 1.008 86 F HN 0.142 nan 8.300 nan 0.000 0.480 87 R N 0.078 120.487 120.500 -0.151 0.000 2.083 87 R HA -0.240 4.098 4.340 -0.003 0.000 0.237 87 R C 2.435 178.552 176.300 -0.306 0.000 1.137 87 R CA 1.814 57.680 56.100 -0.390 0.000 0.951 87 R CB -0.404 29.580 30.300 -0.527 0.000 0.851 87 R HN 0.115 nan 8.270 nan 0.000 0.434 88 R N 0.538 120.937 120.500 -0.169 0.000 2.091 88 R HA -0.056 4.282 4.340 -0.003 0.000 0.238 88 R C 1.990 178.229 176.300 -0.101 0.000 1.136 88 R CA 1.964 57.994 56.100 -0.117 0.000 0.959 88 R CB -0.781 29.494 30.300 -0.043 0.000 0.856 88 R HN 0.409 nan 8.270 nan 0.000 0.437 89 A N 0.244 123.027 122.820 -0.061 0.000 1.898 89 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 89 A C 2.250 179.775 177.584 -0.099 0.000 1.181 89 A CA 1.426 53.465 52.037 0.003 0.000 0.620 89 A CB -0.605 18.452 19.000 0.096 0.000 0.819 89 A HN 0.344 nan 8.150 nan 0.000 0.442 90 L N -0.706 120.330 121.223 -0.311 0.000 2.131 90 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 90 L C 2.180 178.933 176.870 -0.196 0.000 1.092 90 L CA 0.826 55.459 54.840 -0.346 0.000 0.759 90 L CB -0.444 41.264 42.059 -0.586 0.000 0.903 90 L HN 0.352 nan 8.230 nan 0.000 0.435 91 L N -0.792 120.308 121.223 -0.205 0.000 2.554 91 L HA -0.074 4.264 4.340 -0.003 0.000 0.226 91 L C 2.550 179.319 176.870 -0.168 0.000 1.137 91 L CA 0.060 54.796 54.840 -0.175 0.000 0.863 91 L CB -0.239 41.707 42.059 -0.189 0.000 0.985 91 L HN 0.177 nan 8.230 nan 0.000 0.451 92 R N -0.078 120.319 120.500 -0.172 0.000 2.066 92 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 92 R C -0.067 175.968 176.300 -0.443 0.000 1.131 92 R CA 1.317 57.218 56.100 -0.331 0.000 0.955 92 R CB -0.081 29.956 30.300 -0.438 0.000 0.851 92 R HN 0.103 nan 8.270 nan 0.000 0.432 93 Y N 0.126 120.349 120.300 -0.128 0.000 2.487 93 Y HA 0.407 4.955 4.550 -0.004 0.000 0.337 93 Y C 0.237 176.101 175.900 -0.060 0.000 1.076 93 Y CA -1.142 56.913 58.100 -0.075 0.000 1.115 93 Y CB 0.966 39.407 38.460 -0.031 0.000 1.235 93 Y HN -0.116 nan 8.280 nan 0.000 0.468 94 R N 1.936 122.492 120.500 0.093 0.000 2.570 94 R HA -0.053 4.285 4.340 -0.003 0.000 0.277 94 R C -0.504 175.834 176.300 0.062 0.000 1.039 94 R CA 0.497 56.623 56.100 0.043 0.000 1.065 94 R CB 0.097 30.415 30.300 0.030 0.000 0.964 94 R HN 0.892 nan 8.270 nan 0.000 0.428 95 D N 2.355 122.772 120.400 0.028 0.000 2.882 95 D HA -0.186 4.452 4.640 -0.003 0.000 0.229 95 D C 1.050 177.383 176.300 0.055 0.000 1.167 95 D CA 1.310 55.328 54.000 0.029 0.000 0.759 95 D CB -1.145 39.672 40.800 0.028 0.000 1.088 95 D HN 0.899 nan 8.370 nan 0.000 0.425 96 G N 0.252 109.091 108.800 0.066 0.000 2.450 96 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.220 96 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.220 96 G C 1.672 176.649 174.900 0.128 0.000 1.130 96 G CA 1.517 46.685 45.100 0.113 0.000 0.760 96 G HN 0.577 nan 8.290 nan 0.000 0.557 97 A N 0.442 123.267 122.820 0.008 0.000 1.930 97 A HA 0.171 4.489 4.320 -0.003 0.000 0.215 97 A C 2.264 179.897 177.584 0.082 0.000 1.176 97 A CA 1.582 53.609 52.037 -0.017 0.000 0.632 97 A CB -0.230 18.710 19.000 -0.100 0.000 0.819 97 A HN 0.322 nan 8.150 nan 0.000 0.445 98 K N -0.139 120.296 120.400 0.058 0.000 2.063 98 K HA -0.108 4.210 4.320 -0.003 0.000 0.208 98 K C 1.839 178.485 176.600 0.076 0.000 1.048 98 K CA 1.487 57.809 56.287 0.058 0.000 0.928 98 K CB -0.389 32.132 32.500 0.034 0.000 0.713 98 K HN 0.304 nan 8.250 nan 0.000 0.442 99 V N 0.786 120.754 119.914 0.090 0.000 2.332 99 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 99 V C 1.744 177.850 176.094 0.020 0.000 1.055 99 V CA 1.926 64.251 62.300 0.042 0.000 1.038 99 V CB -0.636 31.195 31.823 0.014 0.000 0.651 99 V HN 0.322 nan 8.190 nan 0.000 0.450 100 H N -0.981 118.122 119.070 0.054 0.000 2.502 100 H HA 0.188 4.742 4.556 -0.003 0.000 0.283 100 H C 0.839 176.231 175.328 0.108 0.000 1.015 100 H CA 0.014 56.125 56.048 0.104 0.000 1.298 100 H CB -0.304 29.561 29.762 0.172 0.000 1.411 100 H HN 0.277 nan 8.280 nan 0.000 0.556 101 L N 0.621 121.955 121.223 0.184 0.000 2.601 101 L HA -0.022 4.316 4.340 -0.003 0.000 0.277 101 L C 1.473 178.401 176.870 0.097 0.000 1.219 101 L CA 0.790 55.709 54.840 0.132 0.000 0.915 101 L CB 0.149 42.258 42.059 0.084 0.000 1.160 101 L HN 0.597 nan 8.230 nan 0.000 0.494 102 G N 1.516 110.377 108.800 0.102 0.000 2.179 102 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 102 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 102 G C 0.351 175.297 174.900 0.076 0.000 0.977 102 G CA 0.344 45.490 45.100 0.077 0.000 0.641 102 G HN 0.762 nan 8.290 nan 0.000 0.533 103 T N -1.250 113.357 114.554 0.089 0.000 2.882 103 T HA 0.736 5.084 4.350 -0.003 0.000 0.287 103 T C 0.347 175.100 174.700 0.090 0.000 1.014 103 T CA -0.399 61.743 62.100 0.070 0.000 1.049 103 T CB 2.155 71.050 68.868 0.046 0.000 1.001 103 T HN 0.350 nan 8.240 nan 0.000 0.525 104 R N 1.264 121.810 120.500 0.078 0.000 2.892 104 R HA 0.516 4.854 4.340 -0.003 0.000 0.265 104 R C -2.700 173.661 176.300 0.101 0.000 1.025 104 R CA -2.204 53.949 56.100 0.089 0.000 0.982 104 R CB 0.604 30.953 30.300 0.081 0.000 1.185 104 R HN 0.543 nan 8.270 nan 0.000 0.484 105 P HA -0.007 nan 4.420 nan 0.000 0.264 105 P C -0.606 176.815 177.300 0.202 0.000 1.183 105 P CA 0.196 63.393 63.100 0.163 0.000 0.763 105 P CB 0.399 32.221 31.700 0.203 0.000 0.807 106 D N 0.401 120.847 120.400 0.077 0.000 2.294 106 D HA 0.017 4.655 4.640 -0.003 0.000 0.250 106 D C 1.397 177.439 176.300 -0.430 0.000 1.058 106 D CA -0.472 53.484 54.000 -0.073 0.000 0.950 106 D CB 0.883 41.636 40.800 -0.078 0.000 1.158 106 D HN 0.456 nan 8.370 nan 0.000 0.453 107 E N 1.543 121.309 120.200 -0.724 0.000 2.130 107 E HA -0.312 4.036 4.350 -0.003 0.000 0.196 107 E C 1.137 177.326 176.600 -0.685 0.000 0.998 107 E CA 1.134 56.786 56.400 -1.247 0.000 0.806 107 E CB -0.188 29.151 29.700 -0.601 0.000 0.738 107 E HN 0.411 nan 8.360 nan 0.000 0.459 108 K N 0.234 120.429 120.400 -0.343 0.000 2.442 108 K HA -0.097 4.221 4.320 -0.003 0.000 0.198 108 K C 1.796 178.329 176.600 -0.111 0.000 1.042 108 K CA 1.203 57.383 56.287 -0.177 0.000 0.958 108 K CB 0.045 32.478 32.500 -0.111 0.000 0.766 108 K HN 0.308 nan 8.250 nan 0.000 0.474 109 Q N -1.137 118.600 119.800 -0.105 0.000 2.247 109 Q HA 0.059 4.397 4.340 -0.003 0.000 0.211 109 Q C 0.897 176.970 176.000 0.122 0.000 0.861 109 Q CA -0.117 55.695 55.803 0.015 0.000 0.949 109 Q CB 0.380 29.146 28.738 0.046 0.000 1.115 109 Q HN 0.223 nan 8.270 nan 0.000 0.507 110 Y N 1.779 122.080 120.300 0.001 0.000 2.128 110 Y HA -0.237 4.310 4.550 -0.004 0.000 0.284 110 Y C 1.803 177.701 175.900 -0.004 0.000 1.154 110 Y CA 0.950 59.050 58.100 -0.001 0.000 1.149 110 Y CB -0.428 38.031 38.460 -0.002 0.000 0.976 110 Y HN 0.155 nan 8.280 nan 0.000 0.505 111 D N -0.983 119.517 120.400 0.166 0.000 2.144 111 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 111 D C 2.123 178.453 176.300 0.049 0.000 0.984 111 D CA 1.753 55.802 54.000 0.082 0.000 0.834 111 D CB -0.475 40.355 40.800 0.050 0.000 0.955 111 D HN 0.289 nan 8.370 nan 0.000 0.465 112 T N 0.511 115.094 114.554 0.047 0.000 2.674 112 T HA -0.091 4.257 4.350 -0.003 0.000 0.265 112 T C 2.289 177.015 174.700 0.043 0.000 1.039 112 T CA 0.886 63.003 62.100 0.030 0.000 1.150 112 T CB -0.423 68.460 68.868 0.026 0.000 0.864 112 T HN -0.036 nan 8.240 nan 0.000 0.427 113 V N 1.355 121.307 119.914 0.064 0.000 2.343 113 V HA -0.171 3.947 4.120 -0.003 0.000 0.247 113 V C 2.594 178.708 176.094 0.034 0.000 1.051 113 V CA 1.959 64.293 62.300 0.058 0.000 1.036 113 V CB -0.638 31.226 31.823 0.069 0.000 0.654 113 V HN 0.422 nan 8.190 nan 0.000 0.451 114 E N 0.398 120.615 120.200 0.028 0.000 2.058 114 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 114 E C 2.219 178.820 176.600 0.002 0.000 0.997 114 E CA 2.146 58.548 56.400 0.003 0.000 0.801 114 E CB -0.473 29.229 29.700 0.002 0.000 0.746 114 E HN 0.603 nan 8.360 nan 0.000 0.450 115 T N 0.581 115.138 114.554 0.005 0.000 2.720 115 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 115 T C 1.760 176.447 174.700 -0.022 0.000 1.037 115 T CA 1.597 63.691 62.100 -0.009 0.000 1.144 115 T CB -0.244 68.609 68.868 -0.025 0.000 0.864 115 T HN 0.295 nan 8.240 nan 0.000 0.444 116 Q N 0.361 120.152 119.800 -0.014 0.000 2.050 116 Q HA 0.027 4.365 4.340 -0.003 0.000 0.202 116 Q C 2.428 178.435 176.000 0.011 0.000 0.980 116 Q CA 1.112 56.906 55.803 -0.014 0.000 0.840 116 Q CB -0.384 28.469 28.738 0.191 0.000 0.898 116 Q HN 0.455 nan 8.270 nan 0.000 0.424 117 L N 0.154 121.382 121.223 0.008 0.000 2.046 117 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 117 L C 2.677 179.525 176.870 -0.036 0.000 1.077 117 L CA 1.178 56.002 54.840 -0.028 0.000 0.747 117 L CB -0.382 41.654 42.059 -0.038 0.000 0.896 117 L HN 0.184 nan 8.230 nan 0.000 0.432 118 R N -0.119 120.372 120.500 -0.015 0.000 2.070 118 R HA -0.245 4.093 4.340 -0.003 0.000 0.233 118 R C 2.413 178.710 176.300 -0.004 0.000 1.137 118 R CA 1.907 57.999 56.100 -0.013 0.000 0.945 118 R CB -0.506 29.795 30.300 0.001 0.000 0.845 118 R HN 0.158 nan 8.270 nan 0.000 0.430 119 F N 1.173 121.030 119.950 -0.155 0.000 2.063 119 F HA -0.375 4.150 4.527 -0.003 0.000 0.298 119 F C 2.101 177.809 175.800 -0.154 0.000 1.105 119 F CA 1.988 59.870 58.000 -0.195 0.000 1.215 119 F CB -0.244 38.521 39.000 -0.391 0.000 0.972 119 F HN 0.061 nan 8.300 nan 0.000 0.483 120 M N 0.358 119.862 119.600 -0.159 0.000 2.065 120 M HA -0.201 4.277 4.480 -0.003 0.000 0.259 120 M C 2.477 178.698 176.300 -0.132 0.000 1.069 120 M CA 2.461 57.602 55.300 -0.264 0.000 1.110 120 M CB -2.169 30.223 32.600 -0.347 0.000 1.328 120 M HN 0.433 nan 8.290 nan 0.000 0.405 121 T N -1.533 112.960 114.554 -0.102 0.000 2.759 121 T HA -0.168 4.180 4.350 -0.003 0.000 0.269 121 T C 1.545 176.193 174.700 -0.086 0.000 1.042 121 T CA 1.600 63.660 62.100 -0.067 0.000 1.140 121 T CB -0.574 68.255 68.868 -0.065 0.000 0.864 121 T HN 0.502 nan 8.240 nan 0.000 0.455 122 E N 1.219 121.345 120.200 -0.122 0.000 2.409 122 E HA 0.010 4.358 4.350 -0.003 0.000 0.198 122 E C 1.353 177.855 176.600 -0.163 0.000 1.024 122 E CA 0.439 56.760 56.400 -0.131 0.000 0.861 122 E CB -0.067 29.557 29.700 -0.126 0.000 0.788 122 E HN 0.578 nan 8.360 nan 0.000 0.521 123 N N -0.519 118.065 118.700 -0.194 0.000 2.238 123 N HA 0.061 4.799 4.740 -0.003 0.000 0.222 123 N C 0.563 175.974 175.510 -0.165 0.000 1.133 123 N CA 0.586 53.549 53.050 -0.144 0.000 0.854 123 N CB 1.674 40.061 38.487 -0.167 0.000 1.041 123 N HN 0.232 nan 8.380 nan 0.000 0.510 124 G N 0.597 109.292 108.800 -0.176 0.000 2.195 124 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.224 124 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.224 124 G C -0.107 174.564 174.900 -0.382 0.000 0.990 124 G CA -0.516 44.420 45.100 -0.274 0.000 0.639 124 G HN 0.210 nan 8.290 nan 0.000 0.514 125 F N 2.670 122.444 119.950 -0.294 0.000 2.389 125 F HA 0.569 5.095 4.527 -0.003 0.000 0.337 125 F C 1.419 177.091 175.800 -0.213 0.000 1.112 125 F CA 0.061 57.889 58.000 -0.287 0.000 1.192 125 F CB 1.342 40.125 39.000 -0.362 0.000 1.185 125 F HN 0.237 nan 8.300 nan 0.000 0.552 126 S N 3.006 118.698 115.700 -0.013 0.000 2.585 126 S HA 0.120 4.588 4.470 -0.003 0.000 0.273 126 S C 1.022 175.579 174.600 -0.073 0.000 1.339 126 S CA -0.870 57.297 58.200 -0.055 0.000 1.028 126 S CB 0.943 64.096 63.200 -0.079 0.000 0.906 126 S HN 0.721 nan 8.310 nan 0.000 0.528 127 L N 1.767 122.931 121.223 -0.098 0.000 2.021 127 L HA -0.151 4.187 4.340 -0.003 0.000 0.215 127 L C 2.740 179.490 176.870 -0.201 0.000 1.074 127 L CA 2.161 56.923 54.840 -0.129 0.000 0.760 127 L CB -0.935 41.057 42.059 -0.112 0.000 0.889 127 L HN 0.951 nan 8.230 nan 0.000 0.433 128 R N -0.791 119.564 120.500 -0.242 0.000 2.096 128 R HA -0.195 4.143 4.340 -0.003 0.000 0.240 128 R C 1.881 177.859 176.300 -0.537 0.000 1.139 128 R CA 2.114 57.946 56.100 -0.448 0.000 0.952 128 R CB -0.325 29.725 30.300 -0.417 0.000 0.854 128 R HN 0.481 nan 8.270 nan 0.000 0.436 129 D N -1.206 119.035 120.400 -0.265 0.000 2.194 129 D HA -0.027 4.611 4.640 -0.003 0.000 0.204 129 D C 1.661 177.867 176.300 -0.156 0.000 0.964 129 D CA 1.243 55.175 54.000 -0.114 0.000 0.846 129 D CB -0.351 40.474 40.800 0.040 0.000 0.962 129 D HN 0.468 nan 8.370 nan 0.000 0.490 130 G N 1.077 109.744 108.800 -0.221 0.000 2.402 130 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.216 130 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.216 130 G C 1.597 176.270 174.900 -0.379 0.000 1.162 130 G CA 0.570 45.363 45.100 -0.511 0.000 0.777 130 G HN 0.245 nan 8.290 nan 0.000 0.539 131 L N -0.469 120.602 121.223 -0.253 0.000 2.017 131 L HA -0.020 4.318 4.340 -0.003 0.000 0.208 131 L C 2.561 179.398 176.870 -0.055 0.000 1.073 131 L CA 1.565 56.309 54.840 -0.159 0.000 0.745 131 L CB -0.798 41.163 42.059 -0.163 0.000 0.894 131 L HN 0.235 nan 8.230 nan 0.000 0.432 132 Y N 0.257 120.464 120.300 -0.156 0.000 2.207 132 Y HA -0.159 4.389 4.550 -0.003 0.000 0.287 132 Y C 2.653 178.437 175.900 -0.194 0.000 1.156 132 Y CA 0.744 58.771 58.100 -0.123 0.000 1.182 132 Y CB -1.555 36.868 38.460 -0.061 0.000 0.979 132 Y HN 0.356 nan 8.280 nan 0.000 0.521 133 A N 0.197 122.856 122.820 -0.268 0.000 1.877 133 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 133 A C 2.397 179.800 177.584 -0.302 0.000 1.186 133 A CA 1.746 53.325 52.037 -0.764 0.000 0.620 133 A CB -1.081 17.033 19.000 -1.476 0.000 0.822 133 A HN 0.398 nan 8.150 nan 0.000 0.443 134 I N -0.190 120.243 120.570 -0.228 0.000 2.179 134 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 134 I C 2.369 178.430 176.117 -0.093 0.000 1.088 134 I CA 1.210 62.451 61.300 -0.099 0.000 1.357 134 I CB -0.344 37.613 38.000 -0.071 0.000 1.051 134 I HN 0.293 nan 8.210 nan 0.000 0.409 135 L N 0.371 121.520 121.223 -0.123 0.000 2.083 135 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 135 L C 2.844 179.477 176.870 -0.395 0.000 1.083 135 L CA 1.221 55.876 54.840 -0.308 0.000 0.752 135 L CB -0.790 41.128 42.059 -0.235 0.000 0.899 135 L HN 0.262 nan 8.230 nan 0.000 0.433 136 A N -0.258 122.520 122.820 -0.069 0.000 1.902 136 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 136 A C 2.357 180.065 177.584 0.207 0.000 1.181 136 A CA 1.681 53.790 52.037 0.120 0.000 0.623 136 A CB -0.770 18.410 19.000 0.299 0.000 0.818 136 A HN 0.179 nan 8.150 nan 0.000 0.443 137 V N 0.134 120.177 119.914 0.215 0.000 2.343 137 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 137 V C 2.427 178.685 176.094 0.273 0.000 1.051 137 V CA 2.062 64.523 62.300 0.269 0.000 1.036 137 V CB -0.605 31.349 31.823 0.218 0.000 0.654 137 V HN 0.575 nan 8.190 nan 0.000 0.451 138 I N -0.635 120.004 120.570 0.115 0.000 2.226 138 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 138 I C 2.384 178.699 176.117 0.330 0.000 1.100 138 I CA 1.853 63.245 61.300 0.153 0.000 1.374 138 I CB -0.526 37.447 38.000 -0.046 0.000 1.057 138 I HN 0.428 nan 8.210 nan 0.000 0.413 139 H N -0.697 118.517 119.070 0.240 0.000 2.357 139 H HA -0.202 4.352 4.556 -0.003 0.000 0.301 139 H C 2.094 177.579 175.328 0.261 0.000 1.082 139 H CA 1.408 57.588 56.048 0.220 0.000 1.342 139 H CB -0.095 29.772 29.762 0.176 0.000 1.389 139 H HN 0.245 nan 8.280 nan 0.000 0.511 140 F N 1.957 122.076 119.950 0.281 0.000 2.095 140 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 140 F C 2.175 178.167 175.800 0.321 0.000 1.104 140 F CA 1.740 59.879 58.000 0.232 0.000 1.232 140 F CB -0.702 38.388 39.000 0.149 0.000 0.987 140 F HN -0.042 nan 8.300 nan 0.000 0.475 141 T N 1.673 116.351 114.554 0.207 0.000 2.737 141 T HA -0.164 4.184 4.350 -0.003 0.000 0.265 141 T C 2.251 176.943 174.700 -0.015 0.000 1.038 141 T CA 1.693 63.891 62.100 0.163 0.000 1.144 141 T CB -0.651 68.459 68.868 0.403 0.000 0.866 141 T HN 0.250 nan 8.240 nan 0.000 0.434 142 L N 0.721 122.019 121.223 0.125 0.000 1.989 142 L HA -0.096 4.242 4.340 -0.003 0.000 0.211 142 L C 3.027 179.896 176.870 -0.002 0.000 1.071 142 L CA 1.622 56.493 54.840 0.053 0.000 0.749 142 L CB -1.025 41.145 42.059 0.184 0.000 0.890 142 L HN 0.395 nan 8.230 nan 0.000 0.431 143 G N -0.947 107.875 108.800 0.037 0.000 2.422 143 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 143 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 143 G C 1.741 176.614 174.900 -0.046 0.000 1.146 143 G CA 0.769 45.879 45.100 0.016 0.000 0.769 143 G HN 0.487 nan 8.290 nan 0.000 0.547 144 A N 0.114 122.851 122.820 -0.139 0.000 1.877 144 A HA 0.079 4.397 4.320 -0.003 0.000 0.216 144 A C 2.602 180.084 177.584 -0.171 0.000 1.186 144 A CA 1.851 53.783 52.037 -0.175 0.000 0.620 144 A CB -0.649 18.174 19.000 -0.295 0.000 0.822 144 A HN 0.246 nan 8.150 nan 0.000 0.443 145 V N -0.001 119.779 119.914 -0.223 0.000 2.358 145 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 145 V C 2.538 178.555 176.094 -0.129 0.000 1.047 145 V CA 1.759 63.927 62.300 -0.220 0.000 1.035 145 V CB -0.672 30.976 31.823 -0.292 0.000 0.658 145 V HN 0.556 nan 8.190 nan 0.000 0.452 146 L N -0.488 120.680 121.223 -0.092 0.000 2.131 146 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 146 L C 2.715 179.571 176.870 -0.023 0.000 1.092 146 L CA 1.314 56.126 54.840 -0.045 0.000 0.759 146 L CB -0.509 41.537 42.059 -0.020 0.000 0.903 146 L HN 0.375 nan 8.230 nan 0.000 0.435 147 E N -0.197 119.988 120.200 -0.024 0.000 2.047 147 E HA -0.263 4.085 4.350 -0.003 0.000 0.191 147 E C 2.002 178.610 176.600 0.014 0.000 0.987 147 E CA 1.150 57.550 56.400 -0.001 0.000 0.799 147 E CB -0.108 29.587 29.700 -0.008 0.000 0.752 147 E HN 0.527 nan 8.360 nan 0.000 0.449 148 Q N 0.964 120.751 119.800 -0.023 0.000 2.002 148 Q HA -0.243 4.095 4.340 -0.003 0.000 0.204 148 Q C 2.205 178.211 176.000 0.010 0.000 0.988 148 Q CA 1.788 57.584 55.803 -0.011 0.000 0.843 148 Q CB -0.060 28.637 28.738 -0.069 0.000 0.908 148 Q HN 0.272 nan 8.270 nan 0.000 0.420 149 Q N -0.250 119.532 119.800 -0.030 0.000 2.112 149 Q HA -0.248 4.090 4.340 -0.003 0.000 0.206 149 Q C 1.977 177.974 176.000 -0.006 0.000 0.987 149 Q CA 1.772 57.558 55.803 -0.029 0.000 0.858 149 Q CB -0.053 28.657 28.738 -0.047 0.000 0.905 149 Q HN 0.352 nan 8.270 nan 0.000 0.420 150 E N -0.302 119.905 120.200 0.012 0.000 2.158 150 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 150 E C 1.755 178.373 176.600 0.031 0.000 0.982 150 E CA 0.803 57.213 56.400 0.017 0.000 0.823 150 E CB -0.085 29.628 29.700 0.022 0.000 0.766 150 E HN 0.388 nan 8.360 nan 0.000 0.468 151 H N -0.414 118.642 119.070 -0.024 0.000 2.357 151 H HA -0.094 4.461 4.556 -0.003 0.000 0.301 151 H C 1.905 177.220 175.328 -0.022 0.000 1.082 151 H CA 2.079 58.115 56.048 -0.020 0.000 1.342 151 H CB 0.027 29.778 29.762 -0.019 0.000 1.389 151 H HN 0.366 nan 8.280 nan 0.000 0.511 152 T N -1.129 113.394 114.554 -0.052 0.000 2.737 152 T HA -0.048 4.300 4.350 -0.003 0.000 0.265 152 T C 2.302 176.932 174.700 -0.117 0.000 1.038 152 T CA 1.538 63.579 62.100 -0.098 0.000 1.144 152 T CB -0.826 68.028 68.868 -0.024 0.000 0.866 152 T HN 0.368 nan 8.240 nan 0.000 0.434 153 A N 2.141 124.915 122.820 -0.076 0.000 1.927 153 A HA 0.135 4.453 4.320 -0.003 0.000 0.220 153 A C 2.793 180.326 177.584 -0.085 0.000 1.185 153 A CA 2.400 54.398 52.037 -0.065 0.000 0.639 153 A CB -1.469 17.507 19.000 -0.040 0.000 0.820 153 A HN 0.939 nan 8.150 nan 0.000 0.451 154 A N -0.905 121.845 122.820 -0.116 0.000 2.119 154 A HA 0.204 4.522 4.320 -0.003 0.000 0.216 154 A C 1.995 179.494 177.584 -0.141 0.000 1.152 154 A CA 0.954 52.923 52.037 -0.112 0.000 0.708 154 A CB -0.429 18.512 19.000 -0.097 0.000 0.805 154 A HN 0.478 nan 8.150 nan 0.000 0.460 155 L N -0.605 120.497 121.223 -0.200 0.000 2.217 155 L HA -0.117 4.221 4.340 -0.003 0.000 0.211 155 L C 2.510 179.322 176.870 -0.097 0.000 1.107 155 L CA 1.409 56.146 54.840 -0.172 0.000 0.783 155 L CB -0.844 41.092 42.059 -0.206 0.000 0.919 155 L HN 0.338 nan 8.230 nan 0.000 0.442 156 T N -0.822 113.683 114.554 -0.082 0.000 2.737 156 T HA -0.217 4.131 4.350 -0.003 0.000 0.269 156 T C 1.305 175.978 174.700 -0.045 0.000 1.040 156 T CA 1.656 63.723 62.100 -0.055 0.000 1.142 156 T CB -0.118 68.722 68.868 -0.047 0.000 0.861 156 T HN 0.448 nan 8.240 nan 0.000 0.456 157 D N -0.200 120.171 120.400 -0.048 0.000 2.431 157 D HA 0.098 4.736 4.640 -0.003 0.000 0.227 157 D C 0.942 177.222 176.300 -0.033 0.000 1.030 157 D CA 0.124 54.103 54.000 -0.035 0.000 0.897 157 D CB 0.500 41.282 40.800 -0.031 0.000 1.058 157 D HN 0.278 nan 8.370 nan 0.000 0.500 158 R N 2.279 122.753 120.500 -0.044 0.000 2.441 158 R HA 0.282 4.620 4.340 -0.003 0.000 0.284 158 R C -1.843 174.441 176.300 -0.028 0.000 1.070 158 R CA -1.091 54.989 56.100 -0.033 0.000 1.047 158 R CB 0.757 31.034 30.300 -0.038 0.000 1.016 158 R HN 0.088 nan 8.270 nan 0.000 0.477 166 L N 2.021 123.244 121.223 0.001 0.000 2.313 166 L HA 0.718 5.056 4.340 -0.003 0.000 0.268 166 L C -1.953 174.917 176.870 -0.001 0.000 1.010 166 L CA -1.840 53.000 54.840 0.000 0.000 0.814 166 L CB 1.282 43.341 42.059 0.001 0.000 1.304 166 L HN 0.319 nan 8.230 nan 0.000 0.441 167 P HA 0.109 nan 4.420 nan 0.000 0.268 167 P C -2.150 175.148 177.300 -0.003 0.000 1.205 167 P CA -1.080 62.019 63.100 -0.002 0.000 0.771 167 P CB 0.080 31.779 31.700 -0.002 0.000 0.858 168 P HA -0.132 nan 4.420 nan 0.000 0.215 168 P C 1.346 178.642 177.300 -0.006 0.000 1.153 168 P CA 1.503 64.601 63.100 -0.004 0.000 0.853 168 P CB 0.053 31.750 31.700 -0.004 0.000 0.788 169 L N -1.405 119.814 121.223 -0.007 0.000 2.044 169 L HA -0.110 4.228 4.340 -0.003 0.000 0.205 169 L C 2.650 179.514 176.870 -0.011 0.000 1.075 169 L CA 0.812 55.646 54.840 -0.009 0.000 0.747 169 L CB -1.176 40.878 42.059 -0.009 0.000 0.903 169 L HN -0.047 nan 8.230 nan 0.000 0.435 170 L N 0.325 121.543 121.223 -0.009 0.000 2.083 170 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 170 L C 2.689 179.554 176.870 -0.009 0.000 1.083 170 L CA 1.672 56.507 54.840 -0.009 0.000 0.752 170 L CB -0.718 41.338 42.059 -0.006 0.000 0.899 170 L HN 0.127 nan 8.230 nan 0.000 0.433 171 R N -0.514 119.982 120.500 -0.007 0.000 2.081 171 R HA -0.214 4.124 4.340 -0.003 0.000 0.235 171 R C 2.357 178.652 176.300 -0.008 0.000 1.131 171 R CA 1.840 57.936 56.100 -0.005 0.000 0.960 171 R CB -0.316 29.982 30.300 -0.004 0.000 0.856 171 R HN 0.593 nan 8.270 nan 0.000 0.436 172 E N -0.350 119.844 120.200 -0.010 0.000 2.106 172 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 172 E C 1.747 178.338 176.600 -0.016 0.000 0.984 172 E CA 1.041 57.434 56.400 -0.012 0.000 0.806 172 E CB -0.054 29.639 29.700 -0.012 0.000 0.750 172 E HN 0.480 nan 8.360 nan 0.000 0.458 173 A N 1.165 123.974 122.820 -0.018 0.000 1.877 173 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 173 A C 2.204 179.773 177.584 -0.026 0.000 1.186 173 A CA 1.241 53.264 52.037 -0.024 0.000 0.620 173 A CB -0.733 18.253 19.000 -0.024 0.000 0.822 173 A HN 0.285 nan 8.150 nan 0.000 0.443 174 L N -0.883 120.327 121.223 -0.022 0.000 2.083 174 L HA -0.266 4.072 4.340 -0.003 0.000 0.209 174 L C 2.880 179.739 176.870 -0.018 0.000 1.083 174 L CA 1.640 56.466 54.840 -0.023 0.000 0.752 174 L CB -0.644 41.407 42.059 -0.013 0.000 0.899 174 L HN 0.484 nan 8.230 nan 0.000 0.433 175 Q N -0.091 119.701 119.800 -0.013 0.000 2.124 175 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 175 Q C 2.334 178.327 176.000 -0.012 0.000 0.977 175 Q CA 1.383 57.181 55.803 -0.009 0.000 0.850 175 Q CB -0.100 28.634 28.738 -0.007 0.000 0.901 175 Q HN 0.540 nan 8.270 nan 0.000 0.429 176 I N 0.146 120.706 120.570 -0.017 0.000 2.202 176 I HA -0.291 3.877 4.170 -0.003 0.000 0.242 176 I C 2.309 178.415 176.117 -0.019 0.000 1.091 176 I CA 1.178 62.468 61.300 -0.018 0.000 1.368 176 I CB -0.151 37.834 38.000 -0.025 0.000 1.058 176 I HN 0.295 nan 8.210 nan 0.000 0.410 177 M N -0.061 119.522 119.600 -0.029 0.000 2.175 177 M HA -0.190 4.288 4.480 -0.003 0.000 0.264 177 M C 1.294 177.573 176.300 -0.036 0.000 1.063 177 M CA 1.532 56.809 55.300 -0.039 0.000 1.119 177 M CB -0.395 32.164 32.600 -0.067 0.000 1.377 177 M HN 0.124 nan 8.290 nan 0.000 0.415 178 D N -0.456 119.929 120.400 -0.025 0.000 2.363 178 D HA -0.055 4.583 4.640 -0.003 0.000 0.220 178 D C 1.968 178.267 176.300 -0.001 0.000 0.994 178 D CA 0.573 54.569 54.000 -0.006 0.000 0.890 178 D CB -0.122 40.682 40.800 0.007 0.000 0.906 178 D HN 0.188 nan 8.370 nan 0.000 0.530 179 S N 0.262 115.960 115.700 -0.004 0.000 2.399 179 S HA -0.108 4.360 4.470 -0.003 0.000 0.231 179 S C 0.615 175.214 174.600 -0.000 0.000 1.022 179 S CA 1.241 59.440 58.200 -0.001 0.000 0.983 179 S CB 0.051 63.250 63.200 -0.001 0.000 0.803 179 S HN 0.394 nan 8.310 nan 0.000 0.480 180 D N -0.650 119.749 120.400 -0.001 0.000 2.958 180 D HA 0.181 4.819 4.640 -0.003 0.000 0.306 180 D C -0.612 175.684 176.300 -0.006 0.000 1.226 180 D CA -0.143 53.856 54.000 -0.002 0.000 1.032 180 D CB -0.293 40.508 40.800 0.003 0.000 1.400 180 D HN 0.134 nan 8.370 nan 0.000 0.587 181 D N -1.581 118.811 120.400 -0.014 0.000 2.325 181 D HA 0.249 4.887 4.640 -0.003 0.000 0.234 181 D C 1.384 177.663 176.300 -0.034 0.000 1.122 181 D CA 0.432 54.416 54.000 -0.026 0.000 0.850 181 D CB -0.257 40.516 40.800 -0.045 0.000 0.921 181 D HN 0.886 nan 8.370 nan 0.000 0.513 182 G N 0.719 109.511 108.800 -0.014 0.000 2.176 182 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.232 182 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.232 182 G C 0.782 175.717 174.900 0.058 0.000 0.986 182 G CA 0.324 45.427 45.100 0.005 0.000 0.643 182 G HN 0.451 nan 8.290 nan 0.000 0.522 183 E N -0.028 120.198 120.200 0.043 0.000 2.051 183 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 183 E C 2.191 178.897 176.600 0.176 0.000 0.991 183 E CA 1.559 58.016 56.400 0.096 0.000 0.799 183 E CB -0.148 29.579 29.700 0.046 0.000 0.748 183 E HN 0.655 nan 8.360 nan 0.000 0.449 184 Q N -0.274 119.595 119.800 0.116 0.000 2.119 184 Q HA -0.150 4.188 4.340 -0.003 0.000 0.201 184 Q C 2.005 178.094 176.000 0.148 0.000 0.972 184 Q CA 1.261 57.133 55.803 0.114 0.000 0.847 184 Q CB -0.116 28.661 28.738 0.066 0.000 0.903 184 Q HN 0.344 nan 8.270 nan 0.000 0.433 185 A N 0.246 123.151 122.820 0.142 0.000 1.898 185 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 185 A C 1.801 179.558 177.584 0.288 0.000 1.181 185 A CA 1.134 53.265 52.037 0.157 0.000 0.620 185 A CB -0.909 18.157 19.000 0.109 0.000 0.819 185 A HN 0.587 nan 8.150 nan 0.000 0.442 186 F N 0.641 120.687 119.950 0.161 0.000 2.069 186 F HA -0.176 4.349 4.527 -0.003 0.000 0.298 186 F C 1.947 177.931 175.800 0.307 0.000 1.113 186 F CA 1.922 60.061 58.000 0.231 0.000 1.214 186 F CB -0.412 38.608 39.000 0.034 0.000 0.978 186 F HN 0.140 nan 8.300 nan 0.000 0.474 187 L N -0.657 120.681 121.223 0.191 0.000 2.083 187 L HA -0.260 4.078 4.340 -0.003 0.000 0.209 187 L C 2.504 179.368 176.870 -0.009 0.000 1.083 187 L CA 1.773 56.641 54.840 0.047 0.000 0.752 187 L CB -0.961 41.167 42.059 0.114 0.000 0.899 187 L HN 0.295 nan 8.230 nan 0.000 0.433 188 H N -0.264 118.793 119.070 -0.020 0.000 2.321 188 H HA -0.138 4.415 4.556 -0.004 0.000 0.300 188 H C 2.139 177.382 175.328 -0.141 0.000 1.087 188 H CA 1.825 57.839 56.048 -0.057 0.000 1.319 188 H CB -0.189 29.561 29.762 -0.020 0.000 1.379 188 H HN 0.229 nan 8.280 nan 0.000 0.501 189 G N 0.318 109.120 108.800 0.004 0.000 2.432 189 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 189 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 189 G C 1.659 176.149 174.900 -0.682 0.000 1.135 189 G CA 0.822 45.698 45.100 -0.373 0.000 0.767 189 G HN 0.424 nan 8.290 nan 0.000 0.550 190 L N 0.538 121.478 121.223 -0.471 0.000 2.027 190 L HA 0.052 4.390 4.340 -0.003 0.000 0.206 190 L C 2.539 179.226 176.870 -0.304 0.000 1.074 190 L CA 1.803 56.415 54.840 -0.380 0.000 0.745 190 L CB -0.412 41.439 42.059 -0.347 0.000 0.898 190 L HN 0.063 nan 8.230 nan 0.000 0.433 191 E N -0.305 119.728 120.200 -0.278 0.000 2.110 191 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 191 E C 2.268 178.684 176.600 -0.306 0.000 0.988 191 E CA 1.352 57.600 56.400 -0.252 0.000 0.804 191 E CB -0.368 29.187 29.700 -0.243 0.000 0.745 191 E HN 0.534 nan 8.360 nan 0.000 0.458 192 S N 1.109 116.574 115.700 -0.392 0.000 2.368 192 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 192 S C 2.161 176.526 174.600 -0.391 0.000 1.030 192 S CA 0.698 58.678 58.200 -0.366 0.000 0.999 192 S CB -0.272 62.713 63.200 -0.358 0.000 0.844 192 S HN 0.178 nan 8.310 nan 0.000 0.459 193 L N 0.959 121.887 121.223 -0.491 0.000 1.989 193 L HA -0.164 4.174 4.340 -0.003 0.000 0.211 193 L C 2.285 178.573 176.870 -0.969 0.000 1.071 193 L CA 1.420 55.820 54.840 -0.733 0.000 0.749 193 L CB -0.574 41.125 42.059 -0.600 0.000 0.890 193 L HN 0.304 nan 8.230 nan 0.000 0.431 194 I N -0.730 119.560 120.570 -0.467 0.000 2.163 194 I HA -0.323 3.845 4.170 -0.003 0.000 0.243 194 I C 2.735 178.831 176.117 -0.035 0.000 1.085 194 I CA 1.345 62.585 61.300 -0.099 0.000 1.347 194 I CB -0.357 37.652 38.000 0.015 0.000 1.044 194 I HN 0.190 nan 8.210 nan 0.000 0.408 195 R N 0.596 121.018 120.500 -0.130 0.000 2.105 195 R HA -0.138 4.200 4.340 -0.003 0.000 0.239 195 R C 2.395 178.675 176.300 -0.034 0.000 1.135 195 R CA 1.459 57.519 56.100 -0.067 0.000 0.967 195 R CB -0.724 29.509 30.300 -0.112 0.000 0.861 195 R HN 0.498 nan 8.270 nan 0.000 0.442 196 G N 0.569 109.282 108.800 -0.145 0.000 2.402 196 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 196 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 196 G C 1.015 175.967 174.900 0.086 0.000 1.162 196 G CA 0.384 45.430 45.100 -0.089 0.000 0.777 196 G HN 0.129 nan 8.290 nan 0.000 0.539 197 F N 1.350 121.413 119.950 0.189 0.000 2.095 197 F HA 0.019 4.544 4.527 -0.004 0.000 0.298 197 F C 2.627 178.580 175.800 0.254 0.000 1.104 197 F CA 0.926 59.074 58.000 0.245 0.000 1.232 197 F CB -0.979 38.243 39.000 0.369 0.000 0.987 197 F HN 0.232 nan 8.300 nan 0.000 0.475 198 E N 0.222 120.771 120.200 0.581 0.000 2.058 198 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 198 E C 2.420 179.141 176.600 0.202 0.000 0.997 198 E CA 1.679 58.346 56.400 0.444 0.000 0.801 198 E CB -0.478 29.411 29.700 0.315 0.000 0.746 198 E HN 0.173 nan 8.360 nan 0.000 0.450 199 V N 1.316 121.314 119.914 0.141 0.000 2.287 199 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 199 V C 2.282 178.414 176.094 0.064 0.000 1.053 199 V CA 2.026 64.372 62.300 0.077 0.000 1.027 199 V CB -0.523 31.330 31.823 0.049 0.000 0.646 199 V HN 0.283 nan 8.190 nan 0.000 0.447 200 Q N -0.959 118.895 119.800 0.090 0.000 2.050 200 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 200 Q C 2.260 178.256 176.000 -0.007 0.000 0.980 200 Q CA 1.591 57.431 55.803 0.062 0.000 0.840 200 Q CB -0.329 28.481 28.738 0.120 0.000 0.898 200 Q HN 0.470 nan 8.270 nan 0.000 0.424 201 L N 0.319 121.509 121.223 -0.055 0.000 2.083 201 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 201 L C 2.091 178.894 176.870 -0.112 0.000 1.083 201 L CA 1.892 56.611 54.840 -0.202 0.000 0.752 201 L CB -0.668 41.149 42.059 -0.402 0.000 0.899 201 L HN 0.155 nan 8.230 nan 0.000 0.433 202 T N -0.569 113.966 114.554 -0.031 0.000 2.812 202 T HA -0.093 4.255 4.350 -0.003 0.000 0.264 202 T C 1.920 176.608 174.700 -0.019 0.000 1.042 202 T CA 1.105 63.196 62.100 -0.014 0.000 1.140 202 T CB -0.389 68.490 68.868 0.018 0.000 0.870 202 T HN 0.498 nan 8.240 nan 0.000 0.445 203 A N 1.654 124.468 122.820 -0.011 0.000 1.873 203 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 203 A C 2.288 179.860 177.584 -0.021 0.000 1.193 203 A CA 1.543 53.575 52.037 -0.009 0.000 0.629 203 A CB -1.083 17.919 19.000 0.002 0.000 0.826 203 A HN 0.482 nan 8.150 nan 0.000 0.447 204 L N -0.523 120.678 121.223 -0.037 0.000 2.043 204 L HA -0.147 4.191 4.340 -0.003 0.000 0.212 204 L C 1.365 178.208 176.870 -0.045 0.000 1.075 204 L CA 0.447 55.260 54.840 -0.045 0.000 0.752 204 L CB -0.792 41.224 42.059 -0.071 0.000 0.891 204 L HN 0.356 nan 8.230 nan 0.000 0.432 205 L N 0.000 121.192 121.223 -0.052 0.000 2.949 205 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 205 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 205 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502