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 1yo6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSPGSVVVTG ANRGIGLGLV QQLVKDKNIR HIIATARDVE KATELKSIKD DATA SEQUENCE SRVHVLPLTV TCDKSLDTFV SKVGEIVGSD GLSLLINNAG VLLSYGTNTE DATA SEQUENCE PNRAVIAEQL DVNTTSVVLL TQKLLPLLKN AASKESGDQL SVSRAAVITI DATA SEQUENCE SSGLGSITDN TSGSAQFPVL AYRMSKAAIN MFGRTLAVDL KDDNVLVVNF DATA SEQUENCE CPGWVQTXXX XXXXXXXVEQ STAELISSFN KLDNSHNGRF FMRNLKPYEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 S N 1.778 117.486 115.700 0.013 0.000 2.568 2 S HA 0.892 5.360 4.470 -0.003 0.000 0.293 2 S C -2.920 171.691 174.600 0.018 0.000 1.089 2 S CA -1.018 57.193 58.200 0.019 0.000 0.945 2 S CB 2.167 65.375 63.200 0.014 0.000 1.077 2 S HN 0.609 nan 8.310 nan 0.000 0.485 3 P HA 0.169 nan 4.420 nan 0.000 0.271 3 P C 0.664 177.973 177.300 0.016 0.000 1.216 3 P CA -0.112 63.002 63.100 0.024 0.000 0.771 3 P CB 0.575 32.295 31.700 0.034 0.000 0.864 4 G N 2.580 111.385 108.800 0.009 0.000 2.403 4 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.216 4 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.216 4 G C 0.408 175.309 174.900 0.001 0.000 1.154 4 G CA 0.407 45.498 45.100 -0.015 0.000 0.784 4 G HN 0.707 nan 8.290 nan 0.000 0.538 5 S N -0.880 114.851 115.700 0.051 0.000 2.521 5 S HA 0.718 5.187 4.470 -0.003 0.000 0.295 5 S C -1.178 173.471 174.600 0.080 0.000 1.098 5 S CA -0.778 57.483 58.200 0.102 0.000 0.999 5 S CB 2.678 65.960 63.200 0.137 0.000 1.034 5 S HN 0.156 nan 8.310 nan 0.000 0.483 6 V N 2.336 122.309 119.914 0.098 0.000 2.789 6 V HA 0.666 4.784 4.120 -0.003 0.000 0.311 6 V C -0.813 175.345 176.094 0.107 0.000 1.073 6 V CA -0.732 61.622 62.300 0.090 0.000 0.921 6 V CB 2.027 33.905 31.823 0.092 0.000 1.009 6 V HN 0.848 nan 8.190 nan 0.000 0.426 7 V N 4.259 124.238 119.914 0.107 0.000 2.487 7 V HA 0.535 4.653 4.120 -0.003 0.000 0.298 7 V C -0.648 175.524 176.094 0.130 0.000 1.028 7 V CA -0.464 61.925 62.300 0.149 0.000 0.860 7 V CB 2.137 34.069 31.823 0.182 0.000 0.991 7 V HN 0.629 nan 8.190 nan 0.000 0.427 8 V N 4.651 124.638 119.914 0.122 0.000 2.349 8 V HA 0.420 4.538 4.120 -0.003 0.000 0.284 8 V C 0.384 176.505 176.094 0.045 0.000 1.014 8 V CA -0.505 61.845 62.300 0.083 0.000 0.826 8 V CB 1.995 33.866 31.823 0.079 0.000 1.009 8 V HN 0.995 nan 8.190 nan 0.000 0.431 9 T N 0.788 115.352 114.554 0.016 0.000 2.899 9 T HA 0.579 4.928 4.350 -0.003 0.000 0.284 9 T C 0.919 175.598 174.700 -0.034 0.000 1.004 9 T CA 0.258 62.325 62.100 -0.056 0.000 1.043 9 T CB 1.491 70.312 68.868 -0.078 0.000 1.013 9 T HN 1.882 nan 8.240 nan 0.000 0.518 10 G N 0.551 109.317 108.800 -0.056 0.000 2.359 10 G HA2 0.059 4.017 3.960 -0.003 0.000 0.298 10 G HA3 0.059 4.017 3.960 -0.003 0.000 0.298 10 G C 0.543 175.440 174.900 -0.005 0.000 1.030 10 G CA -0.052 45.031 45.100 -0.028 0.000 1.149 10 G HN 1.536 nan 8.290 nan 0.000 0.512 11 A N 0.330 123.148 122.820 -0.004 0.000 2.430 11 A HA 0.283 4.601 4.320 -0.003 0.000 0.243 11 A C 1.886 179.483 177.584 0.022 0.000 1.254 11 A CA 0.874 52.920 52.037 0.016 0.000 0.914 11 A CB -0.093 18.922 19.000 0.025 0.000 0.998 11 A HN 0.854 nan 8.150 nan 0.000 0.515 12 N N 0.591 119.300 118.700 0.016 0.000 2.461 12 N HA 0.006 4.744 4.740 -0.003 0.000 0.188 12 N C 0.100 175.630 175.510 0.033 0.000 1.134 12 N CA 0.312 53.375 53.050 0.021 0.000 0.878 12 N CB 0.109 38.603 38.487 0.013 0.000 0.972 12 N HN 0.546 nan 8.380 nan 0.000 0.456 13 R N -2.578 117.948 120.500 0.042 0.000 2.741 13 R HA 0.600 4.938 4.340 -0.003 0.000 0.274 13 R C 0.484 176.837 176.300 0.089 0.000 1.029 13 R CA -0.294 55.845 56.100 0.065 0.000 0.880 13 R CB -0.207 30.132 30.300 0.065 0.000 1.264 13 R HN -0.029 nan 8.270 nan 0.000 0.465 14 G N 0.680 109.570 108.800 0.151 0.000 2.594 14 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.297 14 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.297 14 G C 0.723 175.714 174.900 0.152 0.000 1.273 14 G CA 0.352 45.597 45.100 0.242 0.000 0.974 14 G HN 0.565 nan 8.290 nan 0.000 0.552 15 I N 2.084 122.663 120.570 0.015 0.000 2.248 15 I HA -0.154 4.014 4.170 -0.003 0.000 0.248 15 I C 3.092 179.211 176.117 0.002 0.000 1.107 15 I CA 2.493 63.767 61.300 -0.043 0.000 1.373 15 I CB -2.082 35.804 38.000 -0.189 0.000 1.055 15 I HN 0.699 nan 8.210 nan 0.000 0.418 16 G N 1.055 109.862 108.800 0.012 0.000 2.433 16 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.216 16 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.216 16 G C 1.748 176.670 174.900 0.038 0.000 1.186 16 G CA 0.697 45.814 45.100 0.027 0.000 0.779 16 G HN 0.332 nan 8.290 nan 0.000 0.543 17 L N 1.720 122.969 121.223 0.044 0.000 2.043 17 L HA 0.058 4.396 4.340 -0.003 0.000 0.212 17 L C 2.798 179.694 176.870 0.043 0.000 1.075 17 L CA 2.476 57.343 54.840 0.045 0.000 0.752 17 L CB -1.005 41.084 42.059 0.050 0.000 0.891 17 L HN 0.192 nan 8.230 nan 0.000 0.432 18 G N -0.498 108.331 108.800 0.049 0.000 2.459 18 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.217 18 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.217 18 G C 1.601 176.511 174.900 0.018 0.000 1.183 18 G CA 1.130 46.253 45.100 0.038 0.000 0.776 18 G HN 0.445 nan 8.290 nan 0.000 0.552 19 L N 0.187 121.419 121.223 0.014 0.000 2.013 19 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 19 L C 3.045 179.935 176.870 0.033 0.000 1.073 19 L CA 0.848 55.696 54.840 0.014 0.000 0.753 19 L CB -0.707 41.380 42.059 0.048 0.000 0.890 19 L HN 0.106 nan 8.230 nan 0.000 0.432 20 V N -0.475 119.465 119.914 0.044 0.000 2.287 20 V HA -0.340 3.779 4.120 -0.003 0.000 0.248 20 V C 2.494 178.610 176.094 0.036 0.000 1.053 20 V CA 1.951 64.281 62.300 0.049 0.000 1.027 20 V CB -0.656 31.198 31.823 0.051 0.000 0.646 20 V HN 0.531 nan 8.190 nan 0.000 0.447 21 Q N -0.818 118.998 119.800 0.028 0.000 2.124 21 Q HA -0.221 4.117 4.340 -0.003 0.000 0.202 21 Q C 2.397 178.404 176.000 0.012 0.000 0.977 21 Q CA 1.295 57.110 55.803 0.020 0.000 0.850 21 Q CB -0.199 28.550 28.738 0.018 0.000 0.901 21 Q HN 0.633 nan 8.270 nan 0.000 0.429 22 Q N 0.161 119.964 119.800 0.005 0.000 2.049 22 Q HA -0.088 4.251 4.340 -0.003 0.000 0.198 22 Q C 2.228 178.230 176.000 0.003 0.000 0.971 22 Q CA 0.758 56.555 55.803 -0.009 0.000 0.833 22 Q CB -0.243 28.473 28.738 -0.037 0.000 0.896 22 Q HN 0.296 nan 8.270 nan 0.000 0.434 23 L N 0.962 122.197 121.223 0.020 0.000 2.043 23 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 23 L C 2.630 179.518 176.870 0.030 0.000 1.075 23 L CA 1.728 56.589 54.840 0.036 0.000 0.752 23 L CB -1.889 40.205 42.059 0.059 0.000 0.891 23 L HN 0.205 nan 8.230 nan 0.000 0.432 24 V N -2.812 117.119 119.914 0.029 0.000 2.594 24 V HA -0.240 3.878 4.120 -0.003 0.000 0.253 24 V C 2.363 178.465 176.094 0.014 0.000 1.069 24 V CA 1.378 63.693 62.300 0.024 0.000 1.082 24 V CB -0.877 30.960 31.823 0.023 0.000 0.680 24 V HN 0.398 nan 8.190 nan 0.000 0.469 25 K N 0.703 121.108 120.400 0.009 0.000 2.209 25 K HA -0.102 4.217 4.320 -0.003 0.000 0.204 25 K C 0.929 177.531 176.600 0.003 0.000 1.048 25 K CA 1.250 57.539 56.287 0.004 0.000 0.940 25 K CB -0.268 32.230 32.500 -0.002 0.000 0.729 25 K HN 0.563 nan 8.250 nan 0.000 0.451 26 D N 1.405 121.809 120.400 0.007 0.000 2.422 26 D HA 0.009 4.648 4.640 -0.003 0.000 0.227 26 D C 0.446 176.749 176.300 0.005 0.000 1.190 26 D CA 0.009 54.013 54.000 0.006 0.000 0.905 26 D CB 0.666 41.473 40.800 0.012 0.000 1.034 26 D HN -0.157 nan 8.370 nan 0.000 0.507 27 K N 2.620 123.021 120.400 0.001 0.000 2.515 27 K HA -0.038 4.280 4.320 -0.003 0.000 0.196 27 K C 0.718 177.313 176.600 -0.009 0.000 1.038 27 K CA 0.235 56.520 56.287 -0.003 0.000 0.967 27 K CB 0.131 32.630 32.500 -0.003 0.000 0.780 27 K HN 0.392 nan 8.250 nan 0.000 0.483 28 N N 0.690 119.385 118.700 -0.008 0.000 2.422 28 N HA 0.055 4.793 4.740 -0.003 0.000 0.181 28 N C 0.521 176.017 175.510 -0.023 0.000 1.080 28 N CA 0.155 53.196 53.050 -0.015 0.000 0.893 28 N CB 0.358 38.840 38.487 -0.008 0.000 0.973 28 N HN 0.207 nan 8.380 nan 0.000 0.456 29 I N 1.344 121.904 120.570 -0.016 0.000 2.471 29 I HA 0.035 4.203 4.170 -0.003 0.000 0.286 29 I C 1.448 177.527 176.117 -0.062 0.000 1.079 29 I CA -0.037 61.251 61.300 -0.020 0.000 1.398 29 I CB 1.048 39.056 38.000 0.013 0.000 1.403 29 I HN -0.144 nan 8.210 nan 0.000 0.530 30 R N 3.239 123.655 120.500 -0.141 0.000 2.080 30 R HA 0.071 4.409 4.340 -0.003 0.000 0.222 30 R C -0.168 175.878 176.300 -0.422 0.000 1.107 30 R CA 0.939 56.837 56.100 -0.338 0.000 0.980 30 R CB 0.099 30.090 30.300 -0.516 0.000 0.879 30 R HN 0.620 nan 8.270 nan 0.000 0.439 31 H N -1.297 117.812 119.070 0.064 0.000 2.759 31 H HA 0.423 4.977 4.556 -0.003 0.000 0.354 31 H C -1.109 174.276 175.328 0.096 0.000 1.074 31 H CA -0.687 55.419 56.048 0.096 0.000 1.226 31 H CB 2.255 32.051 29.762 0.056 0.000 1.648 31 H HN -0.086 nan 8.280 nan 0.000 0.529 32 I N 4.631 125.362 120.570 0.269 0.000 2.439 32 I HA 0.276 4.445 4.170 -0.003 0.000 0.283 32 I C -0.687 175.564 176.117 0.222 0.000 1.023 32 I CA -0.381 61.033 61.300 0.191 0.000 1.100 32 I CB 1.361 39.444 38.000 0.137 0.000 1.238 32 I HN 0.435 nan 8.210 nan 0.000 0.445 33 I N 6.100 126.781 120.570 0.184 0.000 2.330 33 I HA 0.514 4.682 4.170 -0.003 0.000 0.286 33 I C 0.346 176.575 176.117 0.186 0.000 1.025 33 I CA -0.322 61.097 61.300 0.199 0.000 1.197 33 I CB 1.370 39.469 38.000 0.164 0.000 1.358 33 I HN 0.558 nan 8.210 nan 0.000 0.467 34 A N 4.661 127.574 122.820 0.155 0.000 2.305 34 A HA 0.799 5.117 4.320 -0.003 0.000 0.322 34 A C 0.110 177.723 177.584 0.047 0.000 1.187 34 A CA -0.410 51.682 52.037 0.092 0.000 0.825 34 A CB 0.943 19.988 19.000 0.075 0.000 1.164 34 A HN 0.683 nan 8.150 nan 0.000 0.498 35 T N -1.058 113.477 114.554 -0.031 0.000 2.908 35 T HA 0.839 5.188 4.350 -0.003 0.000 0.290 35 T C -0.527 174.122 174.700 -0.085 0.000 1.034 35 T CA -0.122 61.907 62.100 -0.118 0.000 1.010 35 T CB 1.789 70.451 68.868 -0.344 0.000 1.068 35 T HN 1.974 nan 8.240 nan 0.000 0.481 36 A N 2.158 124.930 122.820 -0.081 0.000 2.488 36 A HA 0.662 4.981 4.320 -0.003 0.000 0.298 36 A C 0.817 178.366 177.584 -0.058 0.000 1.044 36 A CA -0.885 51.121 52.037 -0.051 0.000 0.693 36 A CB 1.640 20.628 19.000 -0.021 0.000 1.272 36 A HN 1.071 nan 8.150 nan 0.000 0.402 37 R N 0.834 121.304 120.500 -0.049 0.000 2.120 37 R HA -0.015 4.323 4.340 -0.003 0.000 0.234 37 R C -0.153 176.132 176.300 -0.026 0.000 1.123 37 R CA 2.094 58.168 56.100 -0.043 0.000 0.975 37 R CB 0.204 30.484 30.300 -0.034 0.000 0.866 37 R HN 0.440 nan 8.270 nan 0.000 0.446 38 D N 0.502 120.892 120.400 -0.017 0.000 2.432 38 D HA 0.046 4.684 4.640 -0.003 0.000 0.265 38 D C -0.396 175.902 176.300 -0.004 0.000 1.160 38 D CA -0.344 53.651 54.000 -0.007 0.000 0.911 38 D CB 1.661 42.460 40.800 -0.002 0.000 1.052 38 D HN 0.030 nan 8.370 nan 0.000 0.508 39 V N 3.680 123.593 119.914 -0.003 0.000 3.535 39 V HA -0.023 4.095 4.120 -0.003 0.000 0.276 39 V C 1.013 177.112 176.094 0.008 0.000 1.227 39 V CA 1.350 63.653 62.300 0.004 0.000 1.209 39 V CB -0.483 31.345 31.823 0.009 0.000 0.969 39 V HN 0.420 nan 8.190 nan 0.000 0.469 40 E N -0.669 119.535 120.200 0.006 0.000 2.354 40 E HA 0.081 4.429 4.350 -0.003 0.000 0.203 40 E C 1.497 178.102 176.600 0.008 0.000 0.841 40 E CA -0.048 56.357 56.400 0.008 0.000 1.046 40 E CB 0.188 29.892 29.700 0.007 0.000 1.040 40 E HN 0.494 nan 8.360 nan 0.000 0.504 41 K N 1.148 121.552 120.400 0.007 0.000 2.487 41 K HA 0.179 4.497 4.320 -0.003 0.000 0.192 41 K C 0.785 177.392 176.600 0.011 0.000 1.027 41 K CA 0.176 56.468 56.287 0.009 0.000 1.054 41 K CB 0.494 32.999 32.500 0.009 0.000 0.824 41 K HN -0.057 nan 8.250 nan 0.000 0.510 42 A N 1.768 124.594 122.820 0.011 0.000 3.197 42 A HA 0.031 4.349 4.320 -0.003 0.000 0.263 42 A C 1.616 179.208 177.584 0.014 0.000 1.524 42 A CA -0.177 51.868 52.037 0.013 0.000 1.176 42 A CB -0.855 18.152 19.000 0.012 0.000 1.096 42 A HN 0.346 nan 8.150 nan 0.000 0.655 43 T N -1.844 112.718 114.554 0.013 0.000 2.665 43 T HA -0.277 4.071 4.350 -0.003 0.000 0.268 43 T C 1.533 176.241 174.700 0.013 0.000 1.035 43 T CA 1.859 63.966 62.100 0.011 0.000 1.151 43 T CB -0.368 68.506 68.868 0.010 0.000 0.862 43 T HN 0.590 nan 8.240 nan 0.000 0.438 44 E N 0.309 120.518 120.200 0.015 0.000 2.110 44 E HA -0.054 4.294 4.350 -0.003 0.000 0.193 44 E C 2.237 178.848 176.600 0.018 0.000 0.988 44 E CA 0.871 57.281 56.400 0.016 0.000 0.804 44 E CB -0.272 29.440 29.700 0.019 0.000 0.745 44 E HN 0.551 nan 8.360 nan 0.000 0.458 45 L N 0.596 121.831 121.223 0.020 0.000 1.976 45 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 45 L C 2.320 179.202 176.870 0.020 0.000 1.071 45 L CA 1.527 56.381 54.840 0.023 0.000 0.746 45 L CB -0.201 41.872 42.059 0.024 0.000 0.890 45 L HN 0.083 nan 8.230 nan 0.000 0.432 46 K N -0.863 119.547 120.400 0.017 0.000 2.360 46 K HA -0.182 4.137 4.320 -0.003 0.000 0.201 46 K C 2.173 178.779 176.600 0.010 0.000 1.046 46 K CA 1.236 57.531 56.287 0.014 0.000 0.940 46 K CB -0.129 32.379 32.500 0.012 0.000 0.748 46 K HN 0.234 nan 8.250 nan 0.000 0.465 47 S N 1.041 116.747 115.700 0.011 0.000 2.382 47 S HA -0.072 4.396 4.470 -0.003 0.000 0.228 47 S C 0.818 175.423 174.600 0.008 0.000 1.027 47 S CA 0.398 58.603 58.200 0.009 0.000 0.991 47 S CB -0.179 63.027 63.200 0.010 0.000 0.823 47 S HN 0.151 nan 8.310 nan 0.000 0.469 48 I N 2.154 122.730 120.570 0.010 0.000 2.668 48 I HA 0.030 4.198 4.170 -0.003 0.000 0.285 48 I C -0.254 175.865 176.117 0.003 0.000 1.168 48 I CA 0.121 61.426 61.300 0.009 0.000 1.424 48 I CB 0.501 38.510 38.000 0.015 0.000 1.377 48 I HN 0.095 nan 8.210 nan 0.000 0.560 49 K N 4.879 125.279 120.400 0.001 0.000 2.598 49 K HA 0.286 4.604 4.320 -0.003 0.000 0.226 49 K C -0.795 175.801 176.600 -0.007 0.000 1.156 49 K CA -0.322 55.962 56.287 -0.005 0.000 1.122 49 K CB 0.134 32.632 32.500 -0.004 0.000 1.739 49 K HN 0.326 nan 8.250 nan 0.000 0.472 50 D N 0.287 120.681 120.400 -0.010 0.000 2.629 50 D HA 0.068 4.706 4.640 -0.003 0.000 0.250 50 D C 0.272 176.554 176.300 -0.029 0.000 1.126 50 D CA -0.369 53.626 54.000 -0.009 0.000 0.852 50 D CB 1.578 42.380 40.800 0.004 0.000 1.335 50 D HN 0.258 nan 8.370 nan 0.000 0.518 51 S N 2.931 118.613 115.700 -0.031 0.000 2.660 51 S HA 0.036 4.505 4.470 -0.003 0.000 0.223 51 S C 1.247 175.809 174.600 -0.063 0.000 0.963 51 S CA 0.041 58.204 58.200 -0.062 0.000 0.932 51 S CB 0.054 63.232 63.200 -0.037 0.000 0.775 51 S HN 0.461 nan 8.310 nan 0.000 0.531 52 R N 0.709 121.206 120.500 -0.005 0.000 2.254 52 R HA 0.247 4.586 4.340 -0.003 0.000 0.195 52 R C 0.580 176.957 176.300 0.127 0.000 0.957 52 R CA 0.373 56.526 56.100 0.087 0.000 1.024 52 R CB 0.110 30.453 30.300 0.073 0.000 0.952 52 R HN 0.445 nan 8.270 nan 0.000 0.484 53 V N 2.118 122.048 119.914 0.026 0.000 2.370 53 V HA 0.238 4.356 4.120 -0.003 0.000 0.279 53 V C -0.723 175.360 176.094 -0.019 0.000 1.029 53 V CA -0.636 61.711 62.300 0.078 0.000 0.870 53 V CB 1.005 32.868 31.823 0.065 0.000 0.984 53 V HN 0.188 nan 8.190 nan 0.000 0.451 54 H N 5.130 124.242 119.070 0.070 0.000 2.541 54 H HA 0.405 4.959 4.556 -0.003 0.000 0.316 54 H C -0.665 174.706 175.328 0.071 0.000 1.043 54 H CA -0.611 55.474 56.048 0.063 0.000 1.232 54 H CB 2.044 31.840 29.762 0.056 0.000 1.406 54 H HN 0.573 nan 8.280 nan 0.000 0.469 55 V N 6.797 126.797 119.914 0.143 0.000 2.258 55 V HA 0.106 4.225 4.120 -0.003 0.000 0.258 55 V C 0.526 176.682 176.094 0.103 0.000 1.121 55 V CA -0.178 62.182 62.300 0.102 0.000 0.942 55 V CB -0.365 31.492 31.823 0.057 0.000 1.170 55 V HN 0.516 nan 8.190 nan 0.000 0.487 56 L N 6.820 128.121 121.223 0.130 0.000 2.416 56 L HA 0.567 4.906 4.340 -0.003 0.000 0.262 56 L C -1.994 174.901 176.870 0.042 0.000 1.093 56 L CA -1.739 53.177 54.840 0.127 0.000 0.801 56 L CB 1.642 43.852 42.059 0.252 0.000 1.191 56 L HN 0.335 nan 8.230 nan 0.000 0.459 57 P HA 0.430 nan 4.420 nan 0.000 0.287 57 P C -1.396 175.854 177.300 -0.084 0.000 1.270 57 P CA -0.526 62.562 63.100 -0.020 0.000 0.844 57 P CB 2.426 34.129 31.700 0.006 0.000 1.068 58 L N 1.465 122.607 121.223 -0.134 0.000 2.588 58 L HA 0.403 4.741 4.340 -0.003 0.000 0.263 58 L C -1.102 175.691 176.870 -0.129 0.000 0.935 58 L CA 0.113 54.836 54.840 -0.194 0.000 0.891 58 L CB 2.028 43.816 42.059 -0.452 0.000 1.318 58 L HN 0.261 nan 8.230 nan 0.000 0.409 59 T N 4.348 118.850 114.554 -0.087 0.000 2.963 59 T HA 0.254 4.603 4.350 -0.003 0.000 0.343 59 T C 1.414 176.078 174.700 -0.060 0.000 1.146 59 T CA 0.136 62.200 62.100 -0.060 0.000 1.016 59 T CB 0.883 69.731 68.868 -0.035 0.000 1.046 59 T HN 0.610 nan 8.240 nan 0.000 0.496 60 V N 1.889 121.759 119.914 -0.074 0.000 2.453 60 V HA -0.188 3.930 4.120 -0.003 0.000 0.252 60 V C 2.288 178.353 176.094 -0.048 0.000 1.068 60 V CA 2.299 64.560 62.300 -0.066 0.000 1.070 60 V CB -1.695 30.085 31.823 -0.071 0.000 0.664 60 V HN 0.868 nan 8.190 nan 0.000 0.461 61 T N -3.113 111.415 114.554 -0.042 0.000 3.085 61 T HA 0.040 4.388 4.350 -0.003 0.000 0.263 61 T C 0.927 175.610 174.700 -0.028 0.000 1.127 61 T CA 0.622 62.700 62.100 -0.036 0.000 1.103 61 T CB -1.021 67.828 68.868 -0.032 0.000 0.921 61 T HN 0.657 nan 8.240 nan 0.000 0.510 62 C N 2.666 121.952 119.300 -0.023 0.000 2.255 62 C HA 0.354 4.813 4.460 -0.003 0.000 0.326 62 C C 1.487 176.473 174.990 -0.007 0.000 1.258 62 C CA -0.945 58.065 59.018 -0.014 0.000 1.676 62 C CB -0.372 27.362 27.740 -0.010 0.000 2.314 62 C HN 0.408 nan 8.230 nan 0.000 0.509 63 D N 2.784 123.180 120.400 -0.006 0.000 2.123 63 D HA -0.125 4.513 4.640 -0.003 0.000 0.196 63 D C 1.677 177.984 176.300 0.011 0.000 0.992 63 D CA 1.442 55.442 54.000 0.000 0.000 0.833 63 D CB 0.183 40.980 40.800 -0.005 0.000 0.954 63 D HN 0.652 nan 8.370 nan 0.000 0.455 64 K N 0.784 121.189 120.400 0.009 0.000 2.057 64 K HA -0.072 4.247 4.320 -0.003 0.000 0.207 64 K C 2.232 178.849 176.600 0.028 0.000 1.049 64 K CA 0.374 56.670 56.287 0.015 0.000 0.931 64 K CB -0.692 31.814 32.500 0.010 0.000 0.714 64 K HN -0.016 nan 8.250 nan 0.000 0.440 65 S N 1.046 116.761 115.700 0.026 0.000 2.368 65 S HA -0.056 4.413 4.470 -0.003 0.000 0.225 65 S C 2.030 176.679 174.600 0.080 0.000 1.030 65 S CA 0.758 58.981 58.200 0.038 0.000 0.999 65 S CB -0.133 63.072 63.200 0.008 0.000 0.844 65 S HN 0.181 nan 8.310 nan 0.000 0.459 66 L N 1.171 122.436 121.223 0.069 0.000 1.970 66 L HA -0.155 4.184 4.340 -0.003 0.000 0.212 66 L C 2.381 179.329 176.870 0.131 0.000 1.071 66 L CA 1.774 56.685 54.840 0.119 0.000 0.751 66 L CB -0.884 41.216 42.059 0.069 0.000 0.889 66 L HN 0.291 nan 8.230 nan 0.000 0.432 67 D N -0.578 119.862 120.400 0.067 0.000 2.133 67 D HA -0.167 4.471 4.640 -0.003 0.000 0.195 67 D C 2.097 178.419 176.300 0.038 0.000 0.997 67 D CA 1.743 55.766 54.000 0.038 0.000 0.840 67 D CB -0.375 40.437 40.800 0.019 0.000 0.947 67 D HN 0.304 nan 8.370 nan 0.000 0.452 68 T N 0.746 115.336 114.554 0.061 0.000 2.652 68 T HA -0.176 4.173 4.350 -0.003 0.000 0.267 68 T C 1.687 176.435 174.700 0.080 0.000 1.039 68 T CA 0.963 63.098 62.100 0.059 0.000 1.153 68 T CB -0.546 68.364 68.868 0.070 0.000 0.863 68 T HN 0.113 nan 8.240 nan 0.000 0.428 69 F N 2.109 122.049 119.950 -0.016 0.000 2.069 69 F HA -0.145 4.381 4.527 -0.003 0.000 0.298 69 F C 2.286 178.070 175.800 -0.026 0.000 1.113 69 F CA 0.813 58.801 58.000 -0.019 0.000 1.214 69 F CB -0.911 38.081 39.000 -0.014 0.000 0.978 69 F HN -0.082 nan 8.300 nan 0.000 0.474 70 V N -0.456 119.337 119.914 -0.202 0.000 2.453 70 V HA -0.327 3.792 4.120 -0.003 0.000 0.252 70 V C 2.712 178.647 176.094 -0.265 0.000 1.068 70 V CA 2.081 64.200 62.300 -0.302 0.000 1.070 70 V CB -1.144 30.623 31.823 -0.093 0.000 0.664 70 V HN 0.549 nan 8.190 nan 0.000 0.461 71 S N -0.924 114.679 115.700 -0.162 0.000 2.368 71 S HA -0.168 4.301 4.470 -0.003 0.000 0.224 71 S C 2.128 176.630 174.600 -0.163 0.000 1.029 71 S CA 1.128 59.252 58.200 -0.127 0.000 0.988 71 S CB -0.121 63.039 63.200 -0.067 0.000 0.838 71 S HN 0.480 nan 8.310 nan 0.000 0.462 72 K N 1.269 121.557 120.400 -0.187 0.000 2.025 72 K HA -0.008 4.310 4.320 -0.003 0.000 0.207 72 K C 2.237 178.663 176.600 -0.289 0.000 1.049 72 K CA 1.378 57.554 56.287 -0.186 0.000 0.933 72 K CB -1.500 30.936 32.500 -0.107 0.000 0.714 72 K HN 0.445 nan 8.250 nan 0.000 0.438 73 V N 1.049 120.691 119.914 -0.453 0.000 2.490 73 V HA -0.117 4.002 4.120 -0.003 0.000 0.250 73 V C 2.049 177.963 176.094 -0.300 0.000 1.061 73 V CA 2.506 64.542 62.300 -0.439 0.000 1.064 73 V CB -0.894 30.565 31.823 -0.606 0.000 0.670 73 V HN 0.338 nan 8.190 nan 0.000 0.461 74 G N 0.848 109.493 108.800 -0.257 0.000 2.440 74 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.218 74 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.218 74 G C 1.383 176.194 174.900 -0.149 0.000 1.154 74 G CA 1.024 46.022 45.100 -0.171 0.000 0.767 74 G HN 0.794 nan 8.290 nan 0.000 0.552 75 E N -0.066 120.040 120.200 -0.158 0.000 2.371 75 E HA 0.143 4.491 4.350 -0.003 0.000 0.194 75 E C 2.272 178.763 176.600 -0.180 0.000 1.012 75 E CA 0.033 56.353 56.400 -0.134 0.000 0.860 75 E CB -0.110 29.528 29.700 -0.103 0.000 0.811 75 E HN 0.491 nan 8.360 nan 0.000 0.502 76 I N 1.956 122.360 120.570 -0.277 0.000 2.233 76 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 76 I C 2.626 178.457 176.117 -0.478 0.000 1.093 76 I CA 1.072 62.107 61.300 -0.441 0.000 1.380 76 I CB -0.165 37.445 38.000 -0.651 0.000 1.067 76 I HN 0.108 nan 8.210 nan 0.000 0.413 77 V N -0.872 118.860 119.914 -0.303 0.000 2.719 77 V HA 0.263 4.381 4.120 -0.003 0.000 0.252 77 V C 1.410 177.486 176.094 -0.029 0.000 1.065 77 V CA 0.612 62.849 62.300 -0.104 0.000 1.086 77 V CB -1.503 30.298 31.823 -0.037 0.000 0.700 77 V HN 0.569 nan 8.190 nan 0.000 0.467 78 G N 1.289 110.049 108.800 -0.068 0.000 2.564 78 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.273 78 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.273 78 G C 0.977 175.868 174.900 -0.017 0.000 1.242 78 G CA 1.550 46.629 45.100 -0.035 0.000 0.951 78 G HN 1.688 nan 8.290 nan 0.000 0.564 79 S N -0.183 115.514 115.700 -0.004 0.000 2.537 79 S HA -0.034 4.434 4.470 -0.003 0.000 0.240 79 S C 1.414 176.017 174.600 0.006 0.000 0.981 79 S CA 1.966 60.165 58.200 -0.002 0.000 0.948 79 S CB -0.066 63.135 63.200 0.001 0.000 0.759 79 S HN 0.566 nan 8.310 nan 0.000 0.531 80 D N 1.619 122.029 120.400 0.017 0.000 2.317 80 D HA 0.245 4.883 4.640 -0.003 0.000 0.211 80 D C 1.375 177.686 176.300 0.017 0.000 0.966 80 D CA 1.000 55.014 54.000 0.023 0.000 0.876 80 D CB -0.307 40.519 40.800 0.043 0.000 0.927 80 D HN 0.654 nan 8.370 nan 0.000 0.519 81 G N 0.947 109.751 108.800 0.007 0.000 2.829 81 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.628 81 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.628 81 G C -0.674 174.229 174.900 0.005 0.000 1.412 81 G CA -0.587 44.512 45.100 -0.002 0.000 0.864 81 G HN 0.243 nan 8.290 nan 0.000 0.544 82 L N 1.468 122.689 121.223 -0.004 0.000 2.264 82 L HA 0.577 4.915 4.340 -0.003 0.000 0.289 82 L C 1.663 178.542 176.870 0.014 0.000 1.044 82 L CA 0.621 55.463 54.840 0.005 0.000 0.807 82 L CB 1.080 43.131 42.059 -0.013 0.000 1.192 82 L HN 1.182 nan 8.230 nan 0.000 0.425 83 S N 5.453 121.168 115.700 0.025 0.000 2.439 83 S HA 0.159 4.628 4.470 -0.003 0.000 0.224 83 S C 0.578 175.188 174.600 0.017 0.000 1.029 83 S CA -0.039 58.173 58.200 0.020 0.000 0.946 83 S CB 0.399 63.613 63.200 0.023 0.000 0.797 83 S HN 0.601 nan 8.310 nan 0.000 0.504 84 L N 1.493 122.730 121.223 0.024 0.000 2.439 84 L HA 0.607 4.945 4.340 -0.003 0.000 0.270 84 L C -2.031 174.857 176.870 0.029 0.000 0.972 84 L CA -1.069 53.779 54.840 0.014 0.000 0.836 84 L CB 2.061 44.129 42.059 0.014 0.000 1.255 84 L HN 0.280 nan 8.230 nan 0.000 0.404 85 L N 7.119 128.357 121.223 0.024 0.000 2.316 85 L HA 0.571 4.909 4.340 -0.003 0.000 0.280 85 L C -0.914 175.979 176.870 0.038 0.000 1.006 85 L CA -0.119 54.752 54.840 0.051 0.000 0.836 85 L CB 1.502 43.600 42.059 0.065 0.000 1.221 85 L HN 0.571 nan 8.230 nan 0.000 0.418 86 I N 4.358 124.958 120.570 0.051 0.000 2.354 86 I HA 0.478 4.647 4.170 -0.003 0.000 0.286 86 I C -0.819 175.337 176.117 0.066 0.000 1.007 86 I CA -0.339 60.989 61.300 0.046 0.000 1.167 86 I CB 0.786 38.819 38.000 0.055 0.000 1.320 86 I HN 0.560 nan 8.210 nan 0.000 0.458 87 N N 6.021 124.762 118.700 0.069 0.000 2.402 87 N HA 0.094 4.832 4.740 -0.003 0.000 0.252 87 N C -0.051 175.488 175.510 0.047 0.000 1.118 87 N CA 0.146 53.230 53.050 0.055 0.000 0.945 87 N CB 0.970 39.493 38.487 0.061 0.000 1.147 87 N HN 0.754 nan 8.380 nan 0.000 0.495 88 N N 1.041 119.758 118.700 0.028 0.000 2.168 88 N HA 0.082 4.820 4.740 -0.003 0.000 0.216 88 N C -0.361 175.150 175.510 0.002 0.000 1.259 88 N CA -0.293 52.769 53.050 0.020 0.000 0.902 88 N CB 0.479 38.980 38.487 0.023 0.000 1.079 88 N HN 0.447 nan 8.380 nan 0.000 0.507 89 A N 0.094 122.906 122.820 -0.013 0.000 2.546 89 A HA 0.565 4.884 4.320 -0.003 0.000 0.243 89 A C 0.751 178.326 177.584 -0.015 0.000 1.063 89 A CA 0.817 52.839 52.037 -0.025 0.000 0.757 89 A CB -0.470 18.498 19.000 -0.054 0.000 0.991 89 A HN 0.447 nan 8.150 nan 0.000 0.503 90 G N -0.765 108.036 108.800 0.002 0.000 2.430 90 G HA2 0.613 4.572 3.960 -0.003 0.000 0.300 90 G HA3 0.613 4.572 3.960 -0.003 0.000 0.300 90 G C -1.257 173.676 174.900 0.054 0.000 1.330 90 G CA 0.243 45.355 45.100 0.020 0.000 0.813 90 G HN 1.987 nan 8.290 nan 0.000 0.487 91 V N -0.707 119.267 119.914 0.101 0.000 3.264 91 V HA 0.768 4.886 4.120 -0.003 0.000 0.294 91 V C -1.733 174.484 176.094 0.205 0.000 1.429 91 V CA -0.856 61.513 62.300 0.115 0.000 1.053 91 V CB 2.065 33.927 31.823 0.065 0.000 1.128 91 V HN 1.144 nan 8.190 nan 0.000 0.452 92 L N 4.551 125.846 121.223 0.121 0.000 2.319 92 L HA 0.678 5.016 4.340 -0.003 0.000 0.281 92 L C -1.821 175.087 176.870 0.064 0.000 1.005 92 L CA -0.600 54.280 54.840 0.066 0.000 0.828 92 L CB 1.407 43.349 42.059 -0.196 0.000 1.227 92 L HN 0.676 nan 8.230 nan 0.000 0.415 93 L N 3.372 124.660 121.223 0.108 0.000 2.329 93 L HA 0.415 4.753 4.340 -0.003 0.000 0.279 93 L C 0.393 177.338 176.870 0.125 0.000 1.014 93 L CA -0.004 54.893 54.840 0.095 0.000 0.814 93 L CB 2.017 44.126 42.059 0.084 0.000 1.257 93 L HN 0.511 nan 8.230 nan 0.000 0.424 94 S N 2.740 118.513 115.700 0.121 0.000 2.465 94 S HA 0.428 4.896 4.470 -0.003 0.000 0.280 94 S C -1.025 173.714 174.600 0.232 0.000 1.232 94 S CA 0.069 58.353 58.200 0.141 0.000 1.066 94 S CB -0.299 62.960 63.200 0.097 0.000 0.929 94 S HN 0.430 nan 8.310 nan 0.000 0.494 95 Y N 1.187 121.523 120.300 0.059 0.000 2.376 95 Y HA 0.504 5.052 4.550 -0.003 0.000 0.321 95 Y C -0.129 175.806 175.900 0.059 0.000 1.189 95 Y CA -0.460 57.672 58.100 0.052 0.000 1.069 95 Y CB 1.007 39.498 38.460 0.051 0.000 1.292 95 Y HN 0.753 nan 8.280 nan 0.000 0.430 96 G N 0.931 109.541 108.800 -0.318 0.000 2.680 96 G HA2 0.394 4.353 3.960 -0.003 0.000 0.290 96 G HA3 0.394 4.353 3.960 -0.003 0.000 0.290 96 G C 0.533 175.271 174.900 -0.269 0.000 1.355 96 G CA -0.258 44.750 45.100 -0.153 0.000 0.903 96 G HN 0.784 nan 8.290 nan 0.000 0.474 97 T N -1.586 112.910 114.554 -0.097 0.000 2.822 97 T HA -0.176 4.172 4.350 -0.003 0.000 0.270 97 T C 1.329 175.957 174.700 -0.121 0.000 1.064 97 T CA 1.661 63.717 62.100 -0.074 0.000 1.131 97 T CB -0.089 68.771 68.868 -0.013 0.000 0.858 97 T HN 0.321 nan 8.240 nan 0.000 0.483 98 N N 0.941 119.558 118.700 -0.139 0.000 2.280 98 N HA 0.120 4.859 4.740 -0.003 0.000 0.192 98 N C -0.063 175.350 175.510 -0.161 0.000 1.109 98 N CA 0.146 53.124 53.050 -0.119 0.000 0.855 98 N CB 0.326 38.766 38.487 -0.078 0.000 0.974 98 N HN 0.461 nan 8.380 nan 0.000 0.482 99 T N 0.993 115.371 114.554 -0.293 0.000 2.918 99 T HA 0.002 4.350 4.350 -0.003 0.000 0.302 99 T C 0.498 175.071 174.700 -0.210 0.000 1.045 99 T CA -0.269 61.651 62.100 -0.301 0.000 1.114 99 T CB 1.469 70.007 68.868 -0.551 0.000 0.965 99 T HN 0.127 nan 8.240 nan 0.000 0.540 100 E N 2.920 123.065 120.200 -0.091 0.000 2.480 100 E HA 0.026 4.374 4.350 -0.003 0.000 0.258 100 E C -2.155 174.470 176.600 0.041 0.000 0.984 100 E CA -1.390 54.999 56.400 -0.019 0.000 0.930 100 E CB 0.204 29.908 29.700 0.007 0.000 0.936 100 E HN 0.221 nan 8.360 nan 0.000 0.466 101 P HA -0.096 nan 4.420 nan 0.000 0.261 101 P C -1.003 176.410 177.300 0.188 0.000 1.165 101 P CA 0.611 63.810 63.100 0.165 0.000 0.759 101 P CB 0.337 32.096 31.700 0.099 0.000 0.772 102 N N 2.634 121.491 118.700 0.262 0.000 2.599 102 N HA 0.067 4.805 4.740 -0.003 0.000 0.283 102 N C 0.593 176.099 175.510 -0.007 0.000 1.160 102 N CA -0.457 52.672 53.050 0.131 0.000 0.869 102 N CB 0.872 39.468 38.487 0.182 0.000 1.448 102 N HN 0.192 nan 8.380 nan 0.000 0.535 103 R N 2.620 123.111 120.500 -0.015 0.000 2.152 103 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 103 R C 1.543 177.791 176.300 -0.087 0.000 1.117 103 R CA 1.950 58.014 56.100 -0.060 0.000 0.981 103 R CB 0.123 30.406 30.300 -0.029 0.000 0.870 103 R HN 0.567 nan 8.270 nan 0.000 0.451 104 A N 0.257 123.042 122.820 -0.058 0.000 1.858 104 A HA -0.108 4.210 4.320 -0.003 0.000 0.216 104 A C 2.223 179.757 177.584 -0.083 0.000 1.190 104 A CA 1.578 53.582 52.037 -0.054 0.000 0.617 104 A CB -0.692 18.294 19.000 -0.022 0.000 0.827 104 A HN 0.207 nan 8.150 nan 0.000 0.443 105 V N 0.452 120.307 119.914 -0.098 0.000 2.407 105 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 105 V C 2.408 178.365 176.094 -0.229 0.000 1.055 105 V CA 1.997 64.224 62.300 -0.120 0.000 1.049 105 V CB -0.699 31.091 31.823 -0.054 0.000 0.662 105 V HN 0.552 nan 8.190 nan 0.000 0.455 106 I N 0.330 120.673 120.570 -0.377 0.000 2.202 106 I HA -0.187 3.981 4.170 -0.003 0.000 0.242 106 I C 2.696 178.704 176.117 -0.182 0.000 1.091 106 I CA 1.377 62.461 61.300 -0.361 0.000 1.368 106 I CB -0.690 37.072 38.000 -0.397 0.000 1.058 106 I HN 0.283 nan 8.210 nan 0.000 0.410 107 A N 0.336 123.071 122.820 -0.141 0.000 1.908 107 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 107 A C 2.333 179.872 177.584 -0.076 0.000 1.181 107 A CA 1.961 53.943 52.037 -0.093 0.000 0.627 107 A CB -0.615 18.342 19.000 -0.072 0.000 0.818 107 A HN 0.486 nan 8.150 nan 0.000 0.445 108 E N -1.085 119.072 120.200 -0.070 0.000 2.072 108 E HA -0.231 4.117 4.350 -0.003 0.000 0.190 108 E C 2.210 178.784 176.600 -0.043 0.000 0.982 108 E CA 1.190 57.561 56.400 -0.048 0.000 0.803 108 E CB -0.081 29.599 29.700 -0.032 0.000 0.755 108 E HN 0.614 nan 8.360 nan 0.000 0.453 109 Q N 0.755 120.528 119.800 -0.046 0.000 2.096 109 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 109 Q C 2.056 178.026 176.000 -0.050 0.000 0.982 109 Q CA 1.568 57.358 55.803 -0.022 0.000 0.850 109 Q CB -0.214 28.518 28.738 -0.009 0.000 0.901 109 Q HN 0.339 nan 8.270 nan 0.000 0.422 110 L N -0.206 120.974 121.223 -0.071 0.000 2.044 110 L HA -0.106 4.232 4.340 -0.003 0.000 0.205 110 L C 2.189 179.008 176.870 -0.084 0.000 1.075 110 L CA 1.382 56.172 54.840 -0.083 0.000 0.747 110 L CB -0.548 41.461 42.059 -0.083 0.000 0.903 110 L HN 0.272 nan 8.230 nan 0.000 0.435 111 D N -0.096 120.261 120.400 -0.073 0.000 2.123 111 D HA -0.170 4.469 4.640 -0.003 0.000 0.196 111 D C 2.087 178.344 176.300 -0.072 0.000 0.992 111 D CA 1.222 55.179 54.000 -0.070 0.000 0.833 111 D CB 0.150 40.916 40.800 -0.057 0.000 0.954 111 D HN 0.009 nan 8.370 nan 0.000 0.455 112 V N 0.235 120.114 119.914 -0.059 0.000 2.379 112 V HA -0.115 4.004 4.120 -0.003 0.000 0.245 112 V C 1.819 177.873 176.094 -0.066 0.000 1.044 112 V CA 1.664 63.932 62.300 -0.052 0.000 1.036 112 V CB -0.483 31.324 31.823 -0.027 0.000 0.664 112 V HN 0.206 nan 8.190 nan 0.000 0.453 113 N N -1.044 117.610 118.700 -0.077 0.000 2.392 113 N HA -0.000 4.738 4.740 -0.003 0.000 0.177 113 N C 1.541 176.968 175.510 -0.139 0.000 1.066 113 N CA 0.966 53.953 53.050 -0.106 0.000 0.895 113 N CB 0.378 38.784 38.487 -0.136 0.000 0.988 113 N HN 0.437 nan 8.380 nan 0.000 0.457 114 T N -1.312 113.157 114.554 -0.142 0.000 3.499 114 T HA -0.027 4.321 4.350 -0.003 0.000 0.227 114 T C 1.937 176.507 174.700 -0.217 0.000 0.946 114 T CA 1.190 63.186 62.100 -0.174 0.000 1.368 114 T CB -0.873 67.907 68.868 -0.146 0.000 1.227 114 T HN 0.241 nan 8.240 nan 0.000 0.398 115 T N 1.718 116.167 114.554 -0.174 0.000 2.665 115 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 115 T C 2.130 176.724 174.700 -0.178 0.000 1.035 115 T CA 2.371 64.365 62.100 -0.177 0.000 1.151 115 T CB -0.908 67.888 68.868 -0.119 0.000 0.862 115 T HN 0.189 nan 8.240 nan 0.000 0.438 116 S N 0.432 116.050 115.700 -0.135 0.000 2.402 116 S HA -0.064 4.404 4.470 -0.003 0.000 0.233 116 S C 2.078 176.598 174.600 -0.134 0.000 1.030 116 S CA 1.318 59.451 58.200 -0.112 0.000 1.003 116 S CB -0.505 62.644 63.200 -0.085 0.000 0.813 116 S HN 0.498 nan 8.310 nan 0.000 0.477 117 V N 0.778 120.581 119.914 -0.185 0.000 2.488 117 V HA -0.053 4.065 4.120 -0.003 0.000 0.246 117 V C 2.217 178.102 176.094 -0.348 0.000 1.046 117 V CA 0.998 63.176 62.300 -0.203 0.000 1.053 117 V CB -0.596 31.113 31.823 -0.191 0.000 0.679 117 V HN 0.329 nan 8.190 nan 0.000 0.458 118 V N -0.251 119.337 119.914 -0.544 0.000 2.307 118 V HA -0.202 3.917 4.120 -0.003 0.000 0.245 118 V C 2.433 178.348 176.094 -0.297 0.000 1.045 118 V CA 1.487 63.327 62.300 -0.767 0.000 1.024 118 V CB -0.559 30.849 31.823 -0.692 0.000 0.651 118 V HN 0.350 nan 8.190 nan 0.000 0.449 119 L N -0.641 120.469 121.223 -0.189 0.000 2.012 119 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 119 L C 2.330 179.179 176.870 -0.035 0.000 1.073 119 L CA 1.812 56.601 54.840 -0.085 0.000 0.748 119 L CB -1.514 40.505 42.059 -0.067 0.000 0.891 119 L HN 0.343 nan 8.230 nan 0.000 0.431 120 L N -0.730 120.474 121.223 -0.032 0.000 2.017 120 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 120 L C 2.395 179.299 176.870 0.057 0.000 1.073 120 L CA 2.130 56.992 54.840 0.036 0.000 0.745 120 L CB -1.140 40.948 42.059 0.047 0.000 0.894 120 L HN 0.278 nan 8.230 nan 0.000 0.432 121 T N -0.526 114.058 114.554 0.050 0.000 2.652 121 T HA -0.253 4.096 4.350 -0.003 0.000 0.267 121 T C 1.817 176.582 174.700 0.109 0.000 1.039 121 T CA 1.883 64.055 62.100 0.120 0.000 1.153 121 T CB -0.327 68.699 68.868 0.263 0.000 0.863 121 T HN 0.477 nan 8.240 nan 0.000 0.428 122 Q N 0.745 120.604 119.800 0.098 0.000 2.112 122 Q HA -0.135 4.204 4.340 -0.003 0.000 0.206 122 Q C 2.315 178.341 176.000 0.044 0.000 0.987 122 Q CA 1.361 57.211 55.803 0.078 0.000 0.858 122 Q CB -0.223 28.550 28.738 0.058 0.000 0.905 122 Q HN 0.493 nan 8.270 nan 0.000 0.420 123 K N 0.154 120.574 120.400 0.033 0.000 2.365 123 K HA -0.038 4.280 4.320 -0.003 0.000 0.199 123 K C 1.528 178.134 176.600 0.010 0.000 1.045 123 K CA 0.620 56.918 56.287 0.019 0.000 0.962 123 K CB 0.202 32.715 32.500 0.022 0.000 0.759 123 K HN 0.170 nan 8.250 nan 0.000 0.469 124 L N 0.549 121.786 121.223 0.024 0.000 2.640 124 L HA 0.098 4.437 4.340 -0.003 0.000 0.230 124 L C 1.489 178.367 176.870 0.013 0.000 1.123 124 L CA -0.090 54.755 54.840 0.008 0.000 0.900 124 L CB 0.040 42.115 42.059 0.027 0.000 1.146 124 L HN 0.108 nan 8.230 nan 0.000 0.484 125 L N 0.377 121.615 121.223 0.025 0.000 2.012 125 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 125 L C -0.199 176.674 176.870 0.006 0.000 1.073 125 L CA 1.603 56.456 54.840 0.022 0.000 0.748 125 L CB -1.742 40.333 42.059 0.028 0.000 0.891 125 L HN 0.225 nan 8.230 nan 0.000 0.431 126 P HA -0.228 nan 4.420 nan 0.000 0.215 126 P C 1.916 179.209 177.300 -0.012 0.000 1.163 126 P CA 1.588 64.683 63.100 -0.008 0.000 0.894 126 P CB 0.014 31.705 31.700 -0.015 0.000 0.791 127 L N -1.964 119.247 121.223 -0.019 0.000 2.046 127 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 127 L C 2.507 179.371 176.870 -0.010 0.000 1.077 127 L CA 1.312 56.138 54.840 -0.023 0.000 0.747 127 L CB -0.936 41.098 42.059 -0.041 0.000 0.896 127 L HN -0.021 nan 8.230 nan 0.000 0.432 128 L N -0.489 120.732 121.223 -0.003 0.000 2.027 128 L HA -0.198 4.141 4.340 -0.003 0.000 0.206 128 L C 2.667 179.539 176.870 0.002 0.000 1.074 128 L CA 1.375 56.218 54.840 0.004 0.000 0.745 128 L CB -0.458 41.607 42.059 0.011 0.000 0.898 128 L HN 0.168 nan 8.230 nan 0.000 0.433 129 K N -0.078 120.323 120.400 0.001 0.000 2.032 129 K HA -0.224 4.094 4.320 -0.003 0.000 0.209 129 K C 1.929 178.528 176.600 -0.001 0.000 1.048 129 K CA 1.851 58.138 56.287 -0.000 0.000 0.927 129 K CB -0.343 32.156 32.500 -0.001 0.000 0.712 129 K HN 0.176 nan 8.250 nan 0.000 0.441 130 N N 0.903 119.602 118.700 -0.003 0.000 2.104 130 N HA -0.189 4.549 4.740 -0.003 0.000 0.190 130 N C 1.617 177.127 175.510 0.000 0.000 1.024 130 N CA 1.705 54.753 53.050 -0.003 0.000 0.853 130 N CB -0.160 38.323 38.487 -0.007 0.000 1.008 130 N HN 0.217 nan 8.380 nan 0.000 0.424 131 A N 0.160 122.981 122.820 0.002 0.000 1.902 131 A HA 0.055 4.374 4.320 -0.003 0.000 0.217 131 A C 2.289 179.876 177.584 0.006 0.000 1.181 131 A CA 1.866 53.907 52.037 0.006 0.000 0.623 131 A CB -1.235 17.770 19.000 0.008 0.000 0.818 131 A HN 0.447 nan 8.150 nan 0.000 0.443 132 A N 0.148 122.970 122.820 0.005 0.000 2.121 132 A HA 0.012 4.330 4.320 -0.003 0.000 0.218 132 A C 2.241 179.828 177.584 0.004 0.000 1.154 132 A CA 1.836 53.876 52.037 0.005 0.000 0.679 132 A CB -0.712 18.291 19.000 0.004 0.000 0.795 132 A HN 0.991 nan 8.150 nan 0.000 0.458 133 S N -1.099 114.603 115.700 0.003 0.000 2.593 133 S HA 0.085 4.553 4.470 -0.003 0.000 0.217 133 S C 1.085 175.687 174.600 0.003 0.000 0.966 133 S CA 0.156 58.357 58.200 0.002 0.000 0.914 133 S CB -0.007 63.193 63.200 0.001 0.000 0.776 133 S HN 0.346 nan 8.310 nan 0.000 0.523 134 K N 1.386 121.788 120.400 0.004 0.000 2.505 134 K HA 0.338 4.657 4.320 -0.003 0.000 0.192 134 K C 0.045 176.648 176.600 0.005 0.000 1.025 134 K CA 0.298 56.588 56.287 0.005 0.000 1.086 134 K CB -0.005 32.498 32.500 0.006 0.000 0.840 134 K HN 0.639 nan 8.250 nan 0.000 0.514 135 E N -0.506 119.697 120.200 0.005 0.000 2.408 135 E HA 0.265 4.614 4.350 -0.003 0.000 0.275 135 E C -1.226 175.376 176.600 0.005 0.000 0.935 135 E CA -0.470 55.933 56.400 0.005 0.000 0.775 135 E CB 2.263 31.967 29.700 0.007 0.000 1.277 135 E HN -0.171 nan 8.360 nan 0.000 0.455 136 S N 0.072 115.775 115.700 0.005 0.000 2.621 136 S HA 0.870 5.338 4.470 -0.003 0.000 0.302 136 S C -0.217 174.386 174.600 0.005 0.000 1.093 136 S CA 0.493 58.695 58.200 0.004 0.000 1.017 136 S CB 1.365 64.567 63.200 0.003 0.000 1.077 136 S HN 0.841 nan 8.310 nan 0.000 0.517 137 G N 2.689 111.492 108.800 0.004 0.000 2.592 137 G HA2 -0.106 3.853 3.960 -0.003 0.000 0.684 137 G HA3 -0.106 3.853 3.960 -0.003 0.000 0.684 137 G C -0.609 174.294 174.900 0.006 0.000 1.291 137 G CA -0.047 45.056 45.100 0.005 0.000 0.891 137 G HN 0.637 nan 8.290 nan 0.000 0.544 138 D N 0.195 120.599 120.400 0.007 0.000 2.369 138 D HA 0.199 4.837 4.640 -0.003 0.000 0.211 138 D C 0.975 177.282 176.300 0.012 0.000 1.077 138 D CA 0.146 54.151 54.000 0.008 0.000 0.842 138 D CB 0.212 41.016 40.800 0.006 0.000 0.947 138 D HN 0.325 nan 8.370 nan 0.000 0.509 139 Q N 0.698 120.506 119.800 0.013 0.000 2.263 139 Q HA 0.094 4.432 4.340 -0.003 0.000 0.289 139 Q C -0.397 175.616 176.000 0.022 0.000 1.061 139 Q CA 0.220 56.034 55.803 0.018 0.000 0.927 139 Q CB 0.632 29.381 28.738 0.018 0.000 1.154 139 Q HN 0.134 nan 8.270 nan 0.000 0.378 140 L N 2.323 123.564 121.223 0.030 0.000 2.317 140 L HA 0.534 4.872 4.340 -0.003 0.000 0.281 140 L C -0.033 176.862 176.870 0.041 0.000 1.024 140 L CA 0.128 54.988 54.840 0.034 0.000 0.810 140 L CB 1.616 43.701 42.059 0.042 0.000 1.240 140 L HN 0.839 nan 8.230 nan 0.000 0.427 141 S N 0.614 116.334 115.700 0.033 0.000 2.595 141 S HA 0.347 4.815 4.470 -0.003 0.000 0.270 141 S C 0.466 175.078 174.600 0.019 0.000 1.145 141 S CA -0.219 58.001 58.200 0.032 0.000 0.825 141 S CB 0.918 64.136 63.200 0.031 0.000 1.107 141 S HN 0.540 nan 8.310 nan 0.000 0.461 142 V N -0.227 119.697 119.914 0.015 0.000 2.809 142 V HA 0.036 4.155 4.120 -0.003 0.000 0.256 142 V C 2.103 178.204 176.094 0.013 0.000 1.080 142 V CA 1.918 64.217 62.300 -0.002 0.000 1.102 142 V CB -1.258 30.555 31.823 -0.016 0.000 0.705 142 V HN 1.175 nan 8.190 nan 0.000 0.475 143 S N 0.068 115.781 115.700 0.022 0.000 2.489 143 S HA -0.038 4.430 4.470 -0.003 0.000 0.228 143 S C 2.013 176.623 174.600 0.017 0.000 0.995 143 S CA 0.960 59.173 58.200 0.021 0.000 0.934 143 S CB -0.307 62.907 63.200 0.022 0.000 0.771 143 S HN 0.727 nan 8.310 nan 0.000 0.522 144 R N 1.789 122.299 120.500 0.015 0.000 2.041 144 R HA 0.494 4.833 4.340 -0.003 0.000 0.221 144 R C -0.035 176.272 176.300 0.011 0.000 1.196 144 R CA 1.062 57.170 56.100 0.013 0.000 0.969 144 R CB 0.082 30.390 30.300 0.014 0.000 0.858 144 R HN 0.398 nan 8.270 nan 0.000 0.444 145 A N 0.046 122.871 122.820 0.009 0.000 2.500 145 A HA 0.677 4.995 4.320 -0.003 0.000 0.291 145 A C -1.667 175.918 177.584 0.002 0.000 1.048 145 A CA -0.242 51.799 52.037 0.007 0.000 0.791 145 A CB 1.537 20.541 19.000 0.006 0.000 1.309 145 A HN 0.495 nan 8.150 nan 0.000 0.397 146 A N 1.037 123.855 122.820 -0.003 0.000 2.594 146 A HA 0.795 5.114 4.320 -0.003 0.000 0.295 146 A C -1.494 176.082 177.584 -0.012 0.000 1.071 146 A CA -0.514 51.515 52.037 -0.014 0.000 0.685 146 A CB 1.578 20.556 19.000 -0.037 0.000 1.285 146 A HN 1.655 nan 8.150 nan 0.000 0.405 147 V N 2.505 122.416 119.914 -0.006 0.000 2.409 147 V HA 0.431 4.549 4.120 -0.003 0.000 0.290 147 V C -0.694 175.409 176.094 0.015 0.000 1.017 147 V CA -0.039 62.271 62.300 0.016 0.000 0.841 147 V CB 1.039 32.885 31.823 0.039 0.000 1.003 147 V HN 0.684 nan 8.190 nan 0.000 0.426 148 I N 3.879 124.447 120.570 -0.003 0.000 2.382 148 I HA 0.416 4.585 4.170 -0.003 0.000 0.286 148 I C 0.200 176.373 176.117 0.093 0.000 1.002 148 I CA -0.092 61.221 61.300 0.020 0.000 1.135 148 I CB 2.091 39.971 38.000 -0.200 0.000 1.288 148 I HN 0.469 nan 8.210 nan 0.000 0.448 149 T N 6.499 121.146 114.554 0.155 0.000 2.867 149 T HA 0.464 4.813 4.350 -0.003 0.000 0.282 149 T C 0.095 174.914 174.700 0.198 0.000 1.000 149 T CA -0.416 61.772 62.100 0.147 0.000 1.042 149 T CB 1.310 70.255 68.868 0.128 0.000 0.973 149 T HN 0.183 nan 8.240 nan 0.000 0.465 150 I N 3.197 123.854 120.570 0.146 0.000 2.291 150 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 150 I C 0.891 177.074 176.117 0.110 0.000 1.064 150 I CA 0.131 61.528 61.300 0.161 0.000 1.269 150 I CB 0.291 38.344 38.000 0.088 0.000 1.418 150 I HN 0.581 nan 8.210 nan 0.000 0.485 151 S N 4.518 120.316 115.700 0.163 0.000 3.006 151 S HA 0.640 5.108 4.470 -0.003 0.000 0.225 151 S C 0.044 174.721 174.600 0.127 0.000 1.097 151 S CA -0.223 58.002 58.200 0.043 0.000 1.260 151 S CB 1.174 64.281 63.200 -0.155 0.000 1.085 151 S HN 0.679 nan 8.310 nan 0.000 0.568 152 S N -1.736 114.065 115.700 0.168 0.000 2.556 152 S HA 0.465 4.934 4.470 -0.003 0.000 0.280 152 S C 0.532 175.258 174.600 0.211 0.000 1.141 152 S CA 0.092 58.424 58.200 0.220 0.000 0.883 152 S CB 0.648 63.991 63.200 0.238 0.000 1.103 152 S HN 0.902 nan 8.310 nan 0.000 0.453 153 G N 2.218 111.061 108.800 0.072 0.000 2.479 153 G HA2 -0.063 3.896 3.960 -0.003 0.000 0.220 153 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.220 153 G C 1.077 175.959 174.900 -0.030 0.000 1.115 153 G CA 0.778 45.747 45.100 -0.218 0.000 0.757 153 G HN 0.711 nan 8.290 nan 0.000 0.560 154 L N 0.629 121.907 121.223 0.092 0.000 2.465 154 L HA 0.073 4.412 4.340 -0.003 0.000 0.224 154 L C 2.862 179.770 176.870 0.064 0.000 1.145 154 L CA 0.537 55.451 54.840 0.124 0.000 0.834 154 L CB -0.216 41.990 42.059 0.245 0.000 0.944 154 L HN 0.311 nan 8.230 nan 0.000 0.451 155 G N -1.135 107.663 108.800 -0.004 0.000 2.572 155 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.216 155 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.216 155 G C 0.849 175.723 174.900 -0.042 0.000 1.133 155 G CA 0.027 45.070 45.100 -0.095 0.000 0.791 155 G HN 0.251 nan 8.290 nan 0.000 0.538 156 S N 0.159 115.870 115.700 0.019 0.000 2.488 156 S HA 0.238 4.706 4.470 -0.003 0.000 0.278 156 S C 1.583 176.233 174.600 0.084 0.000 1.259 156 S CA -0.652 57.598 58.200 0.082 0.000 1.061 156 S CB 0.274 63.517 63.200 0.071 0.000 0.910 156 S HN 0.213 nan 8.310 nan 0.000 0.491 157 I N 4.161 124.788 120.570 0.094 0.000 2.406 157 I HA -0.065 4.103 4.170 -0.003 0.000 0.249 157 I C 2.739 178.907 176.117 0.085 0.000 1.122 157 I CA 1.105 62.451 61.300 0.077 0.000 1.431 157 I CB -0.606 37.432 38.000 0.065 0.000 1.087 157 I HN 0.707 nan 8.210 nan 0.000 0.424 158 T N -0.493 114.124 114.554 0.104 0.000 2.904 158 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 158 T C 1.226 175.983 174.700 0.095 0.000 1.059 158 T CA 1.638 63.794 62.100 0.094 0.000 1.137 158 T CB -0.268 68.658 68.868 0.097 0.000 0.879 158 T HN 0.200 nan 8.240 nan 0.000 0.467 159 D N 1.116 121.586 120.400 0.118 0.000 2.340 159 D HA 0.131 4.769 4.640 -0.003 0.000 0.220 159 D C 0.567 176.931 176.300 0.107 0.000 1.039 159 D CA 0.042 54.117 54.000 0.124 0.000 0.866 159 D CB -0.308 40.606 40.800 0.190 0.000 0.913 159 D HN 0.560 nan 8.370 nan 0.000 0.523 160 N N 0.428 119.184 118.700 0.093 0.000 2.406 160 N HA -0.007 4.731 4.740 -0.003 0.000 0.265 160 N C 0.400 175.955 175.510 0.076 0.000 1.203 160 N CA 0.237 53.338 53.050 0.086 0.000 0.945 160 N CB 0.375 38.909 38.487 0.078 0.000 1.165 160 N HN 0.007 nan 8.380 nan 0.000 0.485 161 T N -1.309 113.292 114.554 0.079 0.000 3.058 161 T HA 0.068 4.416 4.350 -0.003 0.000 0.278 161 T C 1.328 176.071 174.700 0.071 0.000 0.974 161 T CA 0.124 62.265 62.100 0.068 0.000 0.893 161 T CB 0.109 69.015 68.868 0.063 0.000 1.138 161 T HN 0.416 nan 8.240 nan 0.000 0.529 162 S N 1.237 116.988 115.700 0.086 0.000 2.811 162 S HA 0.491 4.959 4.470 -0.003 0.000 0.237 162 S C 1.586 176.243 174.600 0.096 0.000 1.038 162 S CA 0.453 58.710 58.200 0.095 0.000 0.881 162 S CB -1.025 62.251 63.200 0.128 0.000 0.815 162 S HN 1.159 nan 8.310 nan 0.000 0.582 163 G N 1.504 110.370 108.800 0.109 0.000 2.644 163 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.326 163 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.326 163 G C 0.473 175.432 174.900 0.098 0.000 0.090 163 G CA 0.870 46.035 45.100 0.109 0.000 1.192 163 G HN 1.482 nan 8.290 nan 0.000 0.561 164 S N 0.579 116.350 115.700 0.118 0.000 2.025 164 S HA -0.338 4.130 4.470 -0.003 0.000 0.231 164 S C 2.460 177.090 174.600 0.050 0.000 1.075 164 S CA 2.059 60.312 58.200 0.088 0.000 1.586 164 S CB -1.513 61.724 63.200 0.061 0.000 2.055 164 S HN 2.511 nan 8.310 nan 0.000 0.569 165 A N 0.453 123.299 122.820 0.043 0.000 1.933 165 A HA -0.064 4.255 4.320 -0.003 0.000 0.218 165 A C 1.983 179.550 177.584 -0.027 0.000 1.175 165 A CA 1.765 53.806 52.037 0.007 0.000 0.628 165 A CB -0.410 18.598 19.000 0.013 0.000 0.814 165 A HN 0.693 nan 8.150 nan 0.000 0.444 166 Q N -1.821 117.980 119.800 0.001 0.000 2.178 166 Q HA 0.206 4.544 4.340 -0.003 0.000 0.195 166 Q C -0.480 175.299 176.000 -0.367 0.000 0.960 166 Q CA 0.674 56.399 55.803 -0.131 0.000 0.843 166 Q CB 0.165 28.937 28.738 0.057 0.000 0.927 166 Q HN 0.590 nan 8.270 nan 0.000 0.487 167 F N 0.738 120.696 119.950 0.013 0.000 2.563 167 F HA 0.316 4.841 4.527 -0.004 0.000 0.316 167 F C -1.994 173.813 175.800 0.011 0.000 1.076 167 F CA -2.607 55.397 58.000 0.006 0.000 0.921 167 F CB 1.559 40.560 39.000 0.002 0.000 1.209 167 F HN -0.136 nan 8.300 nan 0.000 0.462 168 P HA 0.022 nan 4.420 nan 0.000 0.238 168 P C 0.142 177.535 177.300 0.154 0.000 1.729 168 P CA 0.397 63.566 63.100 0.114 0.000 1.055 168 P CB -0.130 31.617 31.700 0.078 0.000 1.980 169 V N -0.498 119.518 119.914 0.171 0.000 3.006 169 V HA 0.121 4.239 4.120 -0.003 0.000 0.357 169 V C 1.508 177.733 176.094 0.218 0.000 1.377 169 V CA -0.287 62.129 62.300 0.193 0.000 1.198 169 V CB -0.184 31.739 31.823 0.167 0.000 1.216 169 V HN 0.075 nan 8.190 nan 0.000 0.520 170 L N 2.191 123.539 121.223 0.209 0.000 1.994 170 L HA 0.132 4.471 4.340 -0.003 0.000 0.208 170 L C 2.581 179.573 176.870 0.204 0.000 1.071 170 L CA 2.801 57.763 54.840 0.202 0.000 0.745 170 L CB -0.975 41.219 42.059 0.225 0.000 0.892 170 L HN 0.324 nan 8.230 nan 0.000 0.431 171 A N -1.470 121.498 122.820 0.247 0.000 1.902 171 A HA -0.277 4.042 4.320 -0.003 0.000 0.217 171 A C 2.322 179.979 177.584 0.122 0.000 1.181 171 A CA 1.853 53.966 52.037 0.127 0.000 0.623 171 A CB -1.301 17.732 19.000 0.055 0.000 0.818 171 A HN 0.657 nan 8.150 nan 0.000 0.443 172 Y N 0.552 120.882 120.300 0.050 0.000 2.070 172 Y HA -0.269 4.279 4.550 -0.003 0.000 0.280 172 Y C 2.589 178.496 175.900 0.012 0.000 1.148 172 Y CA 2.295 60.410 58.100 0.025 0.000 1.125 172 Y CB -0.391 38.092 38.460 0.038 0.000 0.975 172 Y HN 0.257 nan 8.280 nan 0.000 0.492 173 R N -0.492 120.107 120.500 0.164 0.000 2.113 173 R HA -0.266 4.072 4.340 -0.003 0.000 0.244 173 R C 2.343 178.613 176.300 -0.050 0.000 1.142 173 R CA 2.357 58.487 56.100 0.051 0.000 0.953 173 R CB -0.522 29.842 30.300 0.106 0.000 0.860 173 R HN 0.448 nan 8.270 nan 0.000 0.438 174 M N 0.245 119.833 119.600 -0.019 0.000 2.159 174 M HA -0.144 4.334 4.480 -0.003 0.000 0.263 174 M C 2.506 178.746 176.300 -0.100 0.000 1.063 174 M CA 1.930 57.203 55.300 -0.044 0.000 1.110 174 M CB -0.397 32.194 32.600 -0.016 0.000 1.374 174 M HN 0.234 nan 8.290 nan 0.000 0.411 175 S N -0.021 115.596 115.700 -0.138 0.000 2.402 175 S HA -0.058 4.410 4.470 -0.003 0.000 0.229 175 S C 1.887 176.345 174.600 -0.236 0.000 1.021 175 S CA 0.668 58.761 58.200 -0.179 0.000 0.974 175 S CB -0.201 62.883 63.200 -0.193 0.000 0.800 175 S HN 0.289 nan 8.310 nan 0.000 0.484 176 K N 1.855 122.065 120.400 -0.316 0.000 2.167 176 K HA 0.323 4.641 4.320 -0.003 0.000 0.203 176 K C 2.422 178.868 176.600 -0.257 0.000 1.052 176 K CA 1.143 57.232 56.287 -0.330 0.000 0.956 176 K CB -1.078 31.181 32.500 -0.401 0.000 0.735 176 K HN 0.483 nan 8.250 nan 0.000 0.451 177 A N 1.469 124.177 122.820 -0.186 0.000 1.898 177 A HA -0.043 4.276 4.320 -0.003 0.000 0.216 177 A C 2.391 179.892 177.584 -0.139 0.000 1.181 177 A CA 1.869 53.819 52.037 -0.145 0.000 0.620 177 A CB -0.572 18.378 19.000 -0.083 0.000 0.819 177 A HN 0.253 nan 8.150 nan 0.000 0.442 178 A N -0.135 122.611 122.820 -0.123 0.000 1.851 178 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 178 A C 2.101 179.642 177.584 -0.072 0.000 1.195 178 A CA 1.883 53.863 52.037 -0.095 0.000 0.622 178 A CB -0.668 18.273 19.000 -0.098 0.000 0.831 178 A HN 0.559 nan 8.150 nan 0.000 0.444 179 I N 0.238 120.750 120.570 -0.097 0.000 2.394 179 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 179 I C 1.693 177.796 176.117 -0.023 0.000 1.136 179 I CA 1.292 62.577 61.300 -0.025 0.000 1.425 179 I CB -0.381 37.573 38.000 -0.077 0.000 1.079 179 I HN 0.248 nan 8.210 nan 0.000 0.425 180 N N -0.046 118.553 118.700 -0.169 0.000 2.188 180 N HA -0.200 4.538 4.740 -0.003 0.000 0.184 180 N C 1.765 177.165 175.510 -0.184 0.000 1.018 180 N CA 1.421 54.335 53.050 -0.228 0.000 0.858 180 N CB -0.437 37.839 38.487 -0.351 0.000 0.989 180 N HN 0.348 nan 8.380 nan 0.000 0.426 181 M N -0.088 119.411 119.600 -0.169 0.000 2.175 181 M HA -0.023 4.455 4.480 -0.003 0.000 0.264 181 M C 1.729 177.964 176.300 -0.108 0.000 1.063 181 M CA 1.175 56.361 55.300 -0.189 0.000 1.119 181 M CB -0.755 31.765 32.600 -0.133 0.000 1.377 181 M HN 0.098 nan 8.290 nan 0.000 0.415 182 F N 0.488 120.350 119.950 -0.147 0.000 2.171 182 F HA 0.065 4.590 4.527 -0.003 0.000 0.300 182 F C 1.910 177.656 175.800 -0.089 0.000 1.090 182 F CA 1.819 59.755 58.000 -0.106 0.000 1.293 182 F CB -1.057 37.888 39.000 -0.092 0.000 1.013 182 F HN 0.215 nan 8.300 nan 0.000 0.486 183 G N -0.103 108.543 108.800 -0.257 0.000 2.404 183 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.215 183 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.215 183 G C 1.718 176.463 174.900 -0.258 0.000 1.174 183 G CA 0.750 45.676 45.100 -0.290 0.000 0.780 183 G HN 0.303 nan 8.290 nan 0.000 0.537 184 R N 0.291 120.658 120.500 -0.220 0.000 2.091 184 R HA -0.038 4.300 4.340 -0.003 0.000 0.238 184 R C 2.680 178.855 176.300 -0.207 0.000 1.136 184 R CA 2.203 58.175 56.100 -0.213 0.000 0.959 184 R CB -1.053 29.030 30.300 -0.362 0.000 0.856 184 R HN 0.309 nan 8.270 nan 0.000 0.437 185 T N 0.900 115.311 114.554 -0.239 0.000 2.812 185 T HA -0.079 4.269 4.350 -0.003 0.000 0.264 185 T C 1.529 176.080 174.700 -0.248 0.000 1.042 185 T CA 1.143 63.120 62.100 -0.204 0.000 1.140 185 T CB -0.271 68.503 68.868 -0.156 0.000 0.870 185 T HN 0.136 nan 8.240 nan 0.000 0.445 186 L N 1.475 122.441 121.223 -0.429 0.000 2.083 186 L HA 0.061 4.399 4.340 -0.003 0.000 0.209 186 L C 2.528 179.258 176.870 -0.233 0.000 1.083 186 L CA 1.676 56.255 54.840 -0.435 0.000 0.752 186 L CB -0.942 40.657 42.059 -0.768 0.000 0.899 186 L HN 0.215 nan 8.230 nan 0.000 0.433 187 A N -1.200 121.506 122.820 -0.189 0.000 1.858 187 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 187 A C 2.245 179.784 177.584 -0.076 0.000 1.190 187 A CA 2.047 54.024 52.037 -0.100 0.000 0.617 187 A CB -1.110 17.853 19.000 -0.061 0.000 0.827 187 A HN 0.271 nan 8.150 nan 0.000 0.443 188 V N 0.781 120.646 119.914 -0.083 0.000 2.407 188 V HA -0.209 3.909 4.120 -0.003 0.000 0.248 188 V C 1.833 177.893 176.094 -0.057 0.000 1.055 188 V CA 2.224 64.488 62.300 -0.061 0.000 1.049 188 V CB -0.811 30.975 31.823 -0.062 0.000 0.662 188 V HN 0.496 nan 8.190 nan 0.000 0.455 189 D N -0.116 120.240 120.400 -0.074 0.000 2.312 189 D HA 0.005 4.644 4.640 -0.003 0.000 0.211 189 D C 1.551 177.824 176.300 -0.046 0.000 0.964 189 D CA 0.909 54.875 54.000 -0.058 0.000 0.877 189 D CB 0.090 40.851 40.800 -0.065 0.000 0.924 189 D HN 0.378 nan 8.370 nan 0.000 0.515 190 L N -0.232 120.960 121.223 -0.052 0.000 2.808 190 L HA 0.193 4.531 4.340 -0.003 0.000 0.246 190 L C 1.821 178.676 176.870 -0.025 0.000 1.153 190 L CA -0.230 54.589 54.840 -0.035 0.000 0.956 190 L CB 0.344 42.379 42.059 -0.040 0.000 1.270 190 L HN -0.189 nan 8.230 nan 0.000 0.528 191 K N 1.351 121.736 120.400 -0.025 0.000 2.059 191 K HA -0.220 4.098 4.320 -0.003 0.000 0.212 191 K C 1.460 178.054 176.600 -0.010 0.000 1.050 191 K CA 1.898 58.175 56.287 -0.016 0.000 0.927 191 K CB -0.093 32.397 32.500 -0.016 0.000 0.714 191 K HN 0.189 nan 8.250 nan 0.000 0.447 192 D N 0.364 120.757 120.400 -0.011 0.000 2.348 192 D HA -0.091 4.547 4.640 -0.003 0.000 0.216 192 D C 0.467 176.763 176.300 -0.006 0.000 0.970 192 D CA 0.755 54.750 54.000 -0.008 0.000 0.889 192 D CB 0.052 40.847 40.800 -0.008 0.000 0.912 192 D HN 0.348 nan 8.370 nan 0.000 0.524 193 D N 0.301 120.696 120.400 -0.007 0.000 2.339 193 D HA -0.009 4.630 4.640 -0.003 0.000 0.217 193 D C 0.098 176.396 176.300 -0.003 0.000 1.050 193 D CA -0.027 53.970 54.000 -0.005 0.000 0.856 193 D CB 0.148 40.944 40.800 -0.007 0.000 0.922 193 D HN 0.066 nan 8.370 nan 0.000 0.518 194 N N -0.013 118.685 118.700 -0.002 0.000 2.714 194 N HA -0.186 4.552 4.740 -0.003 0.000 0.250 194 N C -0.328 175.184 175.510 0.003 0.000 1.117 194 N CA 0.443 53.495 53.050 0.002 0.000 0.719 194 N CB -1.204 37.285 38.487 0.004 0.000 1.081 194 N HN 0.157 nan 8.380 nan 0.000 0.557 195 V N 0.338 120.251 119.914 -0.001 0.000 2.394 195 V HA 0.588 4.706 4.120 -0.003 0.000 0.282 195 V C 0.181 176.275 176.094 -0.000 0.000 1.031 195 V CA -1.040 61.260 62.300 -0.000 0.000 0.881 195 V CB 1.228 33.049 31.823 -0.003 0.000 0.982 195 V HN 0.235 nan 8.190 nan 0.000 0.451 196 L N 7.401 128.629 121.223 0.008 0.000 2.397 196 L HA 0.656 4.994 4.340 -0.003 0.000 0.271 196 L C -0.294 176.582 176.870 0.010 0.000 1.148 196 L CA 0.631 55.482 54.840 0.019 0.000 0.825 196 L CB 1.586 43.663 42.059 0.031 0.000 1.117 196 L HN 0.801 nan 8.230 nan 0.000 0.456 197 V N 5.960 125.885 119.914 0.018 0.000 2.567 197 V HA 0.755 4.873 4.120 -0.003 0.000 0.298 197 V C -1.465 174.661 176.094 0.052 0.000 1.047 197 V CA -0.260 62.044 62.300 0.007 0.000 0.880 197 V CB 1.768 33.556 31.823 -0.059 0.000 1.009 197 V HN 0.620 nan 8.190 nan 0.000 0.429 198 V N 5.838 125.801 119.914 0.082 0.000 2.925 198 V HA 0.596 4.714 4.120 -0.003 0.000 0.311 198 V C -0.217 175.967 176.094 0.150 0.000 1.104 198 V CA -0.728 61.654 62.300 0.136 0.000 0.954 198 V CB 2.419 34.342 31.823 0.167 0.000 1.022 198 V HN 0.981 nan 8.190 nan 0.000 0.427 199 N N 1.898 120.697 118.700 0.165 0.000 2.370 199 N HA 0.723 5.462 4.740 -0.003 0.000 0.303 199 N C -1.672 174.073 175.510 0.391 0.000 1.103 199 N CA -0.425 52.778 53.050 0.255 0.000 0.848 199 N CB 2.293 40.842 38.487 0.103 0.000 1.235 199 N HN 0.423 nan 8.380 nan 0.000 0.496 200 F N 0.206 120.447 119.950 0.485 0.000 2.611 200 F HA 0.441 4.965 4.527 -0.004 0.000 0.324 200 F C -0.098 175.987 175.800 0.475 0.000 1.061 200 F CA -0.857 57.419 58.000 0.461 0.000 0.954 200 F CB 1.412 40.619 39.000 0.345 0.000 1.301 200 F HN 0.335 nan 8.300 nan 0.000 0.482 201 C N 5.548 125.175 119.300 0.545 0.000 2.293 201 C HA 0.463 4.922 4.460 -0.003 0.000 0.323 201 C C -1.245 173.884 174.990 0.232 0.000 1.240 201 C CA -2.095 57.132 59.018 0.347 0.000 1.497 201 C CB 0.392 28.296 27.740 0.273 0.000 2.171 201 C HN 0.638 nan 8.230 nan 0.000 0.465 202 P HA 0.124 nan 4.420 nan 0.000 0.225 202 P C 0.994 178.209 177.300 -0.141 0.000 1.148 202 P CA 2.265 65.296 63.100 -0.115 0.000 0.779 202 P CB 0.195 31.691 31.700 -0.340 0.000 0.780 203 G N -2.018 106.755 108.800 -0.045 0.000 2.352 203 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.204 203 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.204 203 G C -0.379 174.663 174.900 0.235 0.000 1.004 203 G CA -0.104 45.070 45.100 0.122 0.000 0.648 203 G HN 0.356 nan 8.290 nan 0.000 0.491 204 W N -0.187 121.150 121.300 0.061 0.000 3.248 204 W HA 0.702 5.361 4.660 -0.002 0.000 0.311 204 W C -0.573 175.961 176.519 0.026 0.000 1.258 204 W CA -1.374 55.984 57.345 0.021 0.000 1.191 204 W CB 0.643 30.100 29.460 -0.004 0.000 1.389 204 W HN 0.269 nan 8.180 nan 0.000 0.561 205 V N 2.696 122.711 119.914 0.168 0.000 2.530 205 V HA -0.013 4.105 4.120 -0.003 0.000 0.282 205 V C 0.545 176.742 176.094 0.171 0.000 1.048 205 V CA -0.089 62.237 62.300 0.044 0.000 0.997 205 V CB 1.007 32.737 31.823 -0.154 0.000 0.987 205 V HN 0.501 nan 8.190 nan 0.000 0.477 206 Q N 4.360 124.210 119.800 0.083 0.000 2.263 206 Q HA 0.296 4.634 4.340 -0.003 0.000 0.270 206 Q C -0.255 175.824 176.000 0.130 0.000 1.104 206 Q CA 0.833 56.746 55.803 0.183 0.000 0.909 206 Q CB 0.379 29.165 28.738 0.079 0.000 1.214 206 Q HN 0.926 nan 8.270 nan 0.000 0.400 219 E N 0.087 120.321 120.200 0.056 0.000 2.358 219 E HA -0.068 4.280 4.350 -0.003 0.000 0.195 219 E C 1.677 178.287 176.600 0.017 0.000 1.010 219 E CA 1.265 57.685 56.400 0.034 0.000 0.856 219 E CB -0.132 29.578 29.700 0.015 0.000 0.795 219 E HN 0.780 nan 8.360 nan 0.000 0.504 220 Q N 1.166 120.981 119.800 0.024 0.000 2.083 220 Q HA -0.063 4.275 4.340 -0.003 0.000 0.198 220 Q C 2.335 178.343 176.000 0.013 0.000 0.969 220 Q CA 1.623 57.432 55.803 0.010 0.000 0.838 220 Q CB 0.023 28.769 28.738 0.013 0.000 0.900 220 Q HN 0.210 nan 8.270 nan 0.000 0.436 221 S N 1.183 116.924 115.700 0.068 0.000 2.351 221 S HA -0.199 4.270 4.470 -0.003 0.000 0.220 221 S C 2.334 176.911 174.600 -0.037 0.000 1.035 221 S CA 1.975 60.219 58.200 0.074 0.000 1.031 221 S CB -0.916 62.426 63.200 0.238 0.000 0.928 221 S HN 0.645 nan 8.310 nan 0.000 0.433 222 T N 1.443 115.977 114.554 -0.034 0.000 2.759 222 T HA -0.030 4.319 4.350 -0.003 0.000 0.269 222 T C 1.910 176.501 174.700 -0.182 0.000 1.042 222 T CA 1.224 63.250 62.100 -0.122 0.000 1.140 222 T CB -0.682 68.151 68.868 -0.059 0.000 0.864 222 T HN 0.390 nan 8.240 nan 0.000 0.455 223 A N 1.570 124.321 122.820 -0.115 0.000 1.972 223 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 223 A C 2.313 179.797 177.584 -0.166 0.000 1.169 223 A CA 1.801 53.766 52.037 -0.121 0.000 0.635 223 A CB -0.753 18.206 19.000 -0.069 0.000 0.810 223 A HN 0.733 nan 8.150 nan 0.000 0.446 224 E N -0.065 120.040 120.200 -0.159 0.000 2.046 224 E HA -0.108 4.240 4.350 -0.003 0.000 0.190 224 E C 1.894 178.304 176.600 -0.317 0.000 0.982 224 E CA 0.827 57.124 56.400 -0.172 0.000 0.800 224 E CB -0.257 29.381 29.700 -0.104 0.000 0.756 224 E HN 0.571 nan 8.360 nan 0.000 0.449 225 L N 1.007 121.962 121.223 -0.447 0.000 2.051 225 L HA -0.263 4.076 4.340 -0.003 0.000 0.214 225 L C 2.542 178.613 176.870 -1.332 0.000 1.076 225 L CA 0.859 55.168 54.840 -0.885 0.000 0.758 225 L CB -0.525 41.006 42.059 -0.879 0.000 0.890 225 L HN 0.344 nan 8.230 nan 0.000 0.433 226 I N -0.484 119.546 120.570 -0.900 0.000 2.127 226 I HA -0.303 3.866 4.170 -0.003 0.000 0.241 226 I C 2.678 178.571 176.117 -0.374 0.000 1.075 226 I CA 1.601 62.508 61.300 -0.654 0.000 1.334 226 I CB -1.187 36.636 38.000 -0.294 0.000 1.040 226 I HN 0.218 nan 8.210 nan 0.000 0.405 227 S N 0.782 116.323 115.700 -0.266 0.000 2.387 227 S HA -0.165 4.304 4.470 -0.003 0.000 0.230 227 S C 2.136 176.674 174.600 -0.103 0.000 1.035 227 S CA 1.720 59.836 58.200 -0.140 0.000 1.014 227 S CB -0.202 62.931 63.200 -0.111 0.000 0.836 227 S HN 0.435 nan 8.310 nan 0.000 0.466 228 S N 0.654 116.263 115.700 -0.151 0.000 2.453 228 S HA 0.097 4.566 4.470 -0.003 0.000 0.231 228 S C 1.307 176.002 174.600 0.159 0.000 1.005 228 S CA 0.480 58.671 58.200 -0.016 0.000 0.949 228 S CB -0.244 62.985 63.200 0.047 0.000 0.774 228 S HN 0.423 nan 8.310 nan 0.000 0.510 229 F N 2.710 122.599 119.950 -0.101 0.000 2.259 229 F HA 0.072 4.599 4.527 0.000 0.000 0.298 229 F C 2.053 177.826 175.800 -0.045 0.000 1.088 229 F CA 0.130 58.097 58.000 -0.056 0.000 1.358 229 F CB -1.116 37.840 39.000 -0.074 0.000 1.040 229 F HN 0.203 nan 8.300 nan 0.000 0.505 230 N N 0.680 119.461 118.700 0.136 0.000 2.270 230 N HA -0.121 4.617 4.740 -0.003 0.000 0.181 230 N C 1.515 177.045 175.510 0.035 0.000 1.016 230 N CA 0.840 53.930 53.050 0.066 0.000 0.870 230 N CB -0.297 38.208 38.487 0.030 0.000 0.979 230 N HN 0.363 nan 8.380 nan 0.000 0.431 231 K N 0.488 120.893 120.400 0.007 0.000 2.418 231 K HA 0.142 4.460 4.320 -0.003 0.000 0.195 231 K C 0.418 176.986 176.600 -0.054 0.000 1.035 231 K CA -0.029 56.248 56.287 -0.017 0.000 1.003 231 K CB 0.281 32.757 32.500 -0.040 0.000 0.793 231 K HN 0.108 nan 8.250 nan 0.000 0.494 232 L N 3.486 124.646 121.223 -0.105 0.000 2.559 232 L HA -0.086 4.252 4.340 -0.003 0.000 0.274 232 L C 0.097 177.025 176.870 0.097 0.000 1.205 232 L CA 0.241 54.992 54.840 -0.148 0.000 0.907 232 L CB -0.169 41.847 42.059 -0.071 0.000 1.153 232 L HN 0.305 nan 8.230 nan 0.000 0.490 233 D N 0.652 121.266 120.400 0.356 0.000 2.744 233 D HA 0.169 4.808 4.640 -0.003 0.000 0.304 233 D C 0.413 176.821 176.300 0.179 0.000 1.179 233 D CA -0.771 53.358 54.000 0.216 0.000 1.024 233 D CB 0.423 41.309 40.800 0.144 0.000 1.453 233 D HN 0.190 nan 8.370 nan 0.000 0.529 234 N N -0.533 118.217 118.700 0.083 0.000 2.144 234 N HA -0.240 4.498 4.740 -0.003 0.000 0.195 234 N C 1.541 177.064 175.510 0.022 0.000 1.006 234 N CA 2.370 55.449 53.050 0.048 0.000 0.880 234 N CB -0.361 38.141 38.487 0.023 0.000 1.018 234 N HN 0.531 nan 8.380 nan 0.000 0.443 235 S N -0.888 114.776 115.700 -0.059 0.000 2.507 235 S HA -0.079 4.390 4.470 -0.003 0.000 0.235 235 S C 1.184 175.680 174.600 -0.174 0.000 0.988 235 S CA 0.640 58.746 58.200 -0.158 0.000 0.944 235 S CB -0.337 62.700 63.200 -0.271 0.000 0.762 235 S HN 0.449 nan 8.310 nan 0.000 0.526 236 H N 0.398 119.530 119.070 0.104 0.000 2.575 236 H HA 0.298 4.853 4.556 -0.003 0.000 0.267 236 H C 0.279 175.756 175.328 0.249 0.000 0.966 236 H CA -0.178 56.003 56.048 0.222 0.000 1.165 236 H CB -0.355 29.394 29.762 -0.021 0.000 1.433 236 H HN 0.375 nan 8.280 nan 0.000 0.544 237 N N 1.031 119.864 118.700 0.222 0.000 2.411 237 N HA -0.016 4.722 4.740 -0.003 0.000 0.261 237 N C 1.136 176.722 175.510 0.127 0.000 1.248 237 N CA 1.356 54.494 53.050 0.145 0.000 0.885 237 N CB 0.189 38.725 38.487 0.081 0.000 1.062 237 N HN 0.567 nan 8.380 nan 0.000 0.471 238 G N 2.330 111.194 108.800 0.106 0.000 2.147 238 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.244 238 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.244 238 G C -0.003 174.997 174.900 0.167 0.000 1.005 238 G CA 0.178 45.329 45.100 0.084 0.000 0.713 238 G HN 0.669 nan 8.290 nan 0.000 0.515 239 R N -1.348 119.242 120.500 0.150 0.000 2.892 239 R HA 0.714 5.052 4.340 -0.003 0.000 0.265 239 R C -1.322 174.831 176.300 -0.246 0.000 1.025 239 R CA -0.996 55.069 56.100 -0.059 0.000 0.982 239 R CB 1.363 31.478 30.300 -0.308 0.000 1.185 239 R HN 0.171 nan 8.270 nan 0.000 0.484 240 F N 2.055 121.522 119.950 -0.805 0.000 2.427 240 F HA 0.511 5.038 4.527 0.000 0.000 0.348 240 F C -1.431 173.907 175.800 -0.769 0.000 1.125 240 F CA -1.522 56.122 58.000 -0.593 0.000 0.989 240 F CB 0.458 39.247 39.000 -0.351 0.000 1.165 240 F HN 0.361 nan 8.300 nan 0.000 0.442 241 F N 4.452 124.179 119.950 -0.372 0.000 2.631 241 F HA 0.626 5.150 4.527 -0.004 0.000 0.328 241 F C 0.091 175.736 175.800 -0.257 0.000 1.067 241 F CA -1.117 56.648 58.000 -0.393 0.000 0.969 241 F CB 1.442 40.207 39.000 -0.391 0.000 1.332 241 F HN 0.221 nan 8.300 nan 0.000 0.490 242 M N 1.031 120.653 119.600 0.036 0.000 2.369 242 M HA 0.374 4.852 4.480 -0.003 0.000 0.291 242 M C 1.388 177.890 176.300 0.338 0.000 1.178 242 M CA -0.537 54.835 55.300 0.119 0.000 0.996 242 M CB 1.342 33.883 32.600 -0.097 0.000 1.472 242 M HN 0.645 nan 8.290 nan 0.000 0.496 243 R N 0.743 121.412 120.500 0.281 0.000 2.237 243 R HA -0.111 4.227 4.340 -0.003 0.000 0.219 243 R C 0.796 177.175 176.300 0.131 0.000 1.080 243 R CA 1.594 57.821 56.100 0.212 0.000 0.995 243 R CB -0.819 29.491 30.300 0.016 0.000 0.875 243 R HN 0.738 nan 8.270 nan 0.000 0.462 244 N N 1.630 120.387 118.700 0.095 0.000 2.449 244 N HA -0.058 4.681 4.740 -0.003 0.000 0.191 244 N C 0.856 176.393 175.510 0.046 0.000 1.161 244 N CA 0.342 53.416 53.050 0.041 0.000 0.863 244 N CB 0.045 38.540 38.487 0.014 0.000 0.980 244 N HN 0.445 nan 8.380 nan 0.000 0.458 245 L N -2.066 119.221 121.223 0.107 0.000 5.044 245 L HA -0.242 4.096 4.340 -0.003 0.000 0.412 245 L C 0.126 177.036 176.870 0.067 0.000 0.971 245 L CA 0.583 55.429 54.840 0.010 0.000 1.411 245 L CB -0.953 41.058 42.059 -0.081 0.000 1.884 245 L HN 0.323 nan 8.230 nan 0.000 0.631 246 K N 2.945 123.383 120.400 0.065 0.000 2.339 246 K HA 0.243 4.561 4.320 -0.003 0.000 0.286 246 K C -2.019 174.599 176.600 0.029 0.000 1.050 246 K CA -1.390 54.913 56.287 0.026 0.000 0.956 246 K CB 0.882 33.334 32.500 -0.079 0.000 0.990 246 K HN -0.045 nan 8.250 nan 0.000 0.475 247 P HA -0.051 nan 4.420 nan 0.000 0.268 247 P C -1.011 176.061 177.300 -0.380 0.000 1.205 247 P CA 0.134 63.139 63.100 -0.157 0.000 0.771 247 P CB 0.438 32.084 31.700 -0.090 0.000 0.858 248 Y N 0.579 120.572 120.300 -0.512 0.000 2.480 248 Y HA 0.205 4.753 4.550 -0.002 0.000 0.323 248 Y C 1.910 177.567 175.900 -0.404 0.000 1.267 248 Y CA -0.085 57.754 58.100 -0.435 0.000 1.336 248 Y CB 1.014 39.108 38.460 -0.609 0.000 1.361 248 Y HN 0.422 nan 8.280 nan 0.000 0.518 249 E N 0.810 121.020 120.200 0.016 0.000 2.501 249 E HA 0.188 4.536 4.350 -0.003 0.000 0.200 249 E C -1.127 175.502 176.600 0.048 0.000 1.016 249 E CA -0.033 56.334 56.400 -0.056 0.000 0.921 249 E CB 0.147 29.866 29.700 0.031 0.000 1.034 249 E HN 0.487 nan 8.360 nan 0.000 0.468 250 F N 0.000 120.055 119.950 0.175 0.000 2.286 250 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 250 F CA 0.000 58.050 58.000 0.084 0.000 1.383 250 F CB 0.000 39.014 39.000 0.023 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574