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 2etn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AREVKLTKAG YERLMKQLEQ ERERLQEATK ILQELMESSD DYDDSGLEAA DATA SEQUENCE KQEKARIEAR IDSLEDVLSR AVILEEGTGE VIGLGSVVEL EDPATGERLS DATA SEQUENCE VQVVSPAEAS VLENPMKISD ASPMGKALLG HRVGDVLSLD TPKGKKEFRV DATA SEQUENCE VAIHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 R N 1.641 122.150 120.500 0.014 0.000 2.438 3 R HA 0.477 4.816 4.340 -0.001 0.000 0.287 3 R C 0.088 176.398 176.300 0.017 0.000 1.077 3 R CA -0.141 55.969 56.100 0.016 0.000 1.034 3 R CB 0.623 30.934 30.300 0.019 0.000 0.993 3 R HN 0.804 nan 8.270 nan 0.000 0.459 4 E N 2.044 122.253 120.200 0.016 0.000 2.331 4 E HA 0.192 4.541 4.350 -0.001 0.000 0.272 4 E C -0.898 175.713 176.600 0.019 0.000 1.036 4 E CA -0.893 55.516 56.400 0.015 0.000 0.864 4 E CB 1.408 31.114 29.700 0.009 0.000 1.035 4 E HN 0.303 nan 8.360 nan 0.000 0.408 5 V N 3.828 123.756 119.914 0.023 0.000 2.407 5 V HA 0.138 4.258 4.120 -0.001 0.000 0.278 5 V C 0.074 176.183 176.094 0.026 0.000 1.037 5 V CA -0.594 61.724 62.300 0.029 0.000 0.900 5 V CB 1.201 33.047 31.823 0.040 0.000 0.983 5 V HN 0.625 nan 8.190 nan 0.000 0.459 6 K N 6.544 126.959 120.400 0.024 0.000 2.227 6 K HA 0.643 4.962 4.320 -0.001 0.000 0.280 6 K C -1.000 175.619 176.600 0.032 0.000 1.041 6 K CA -0.301 55.997 56.287 0.019 0.000 0.905 6 K CB 1.322 33.830 32.500 0.014 0.000 1.068 6 K HN 0.478 nan 8.250 nan 0.000 0.470 7 L N 0.997 122.238 121.223 0.030 0.000 2.415 7 L HA 0.418 4.757 4.340 -0.001 0.000 0.256 7 L C -0.064 176.827 176.870 0.035 0.000 1.010 7 L CA -0.794 54.079 54.840 0.055 0.000 0.826 7 L CB 2.515 44.638 42.059 0.107 0.000 1.405 7 L HN 0.585 nan 8.230 nan 0.000 0.410 8 T N -0.878 113.710 114.554 0.057 0.000 2.949 8 T HA 0.254 4.604 4.350 -0.001 0.000 0.287 8 T C 0.850 175.591 174.700 0.069 0.000 1.034 8 T CA -0.433 61.691 62.100 0.041 0.000 1.018 8 T CB 1.718 70.612 68.868 0.042 0.000 1.135 8 T HN 0.624 nan 8.240 nan 0.000 0.532 9 K N 0.798 121.225 120.400 0.045 0.000 2.015 9 K HA -0.208 4.111 4.320 -0.001 0.000 0.220 9 K C 2.225 178.899 176.600 0.123 0.000 1.055 9 K CA 1.986 58.319 56.287 0.076 0.000 0.951 9 K CB -0.882 31.645 32.500 0.045 0.000 0.725 9 K HN 0.689 nan 8.250 nan 0.000 0.449 10 A N 0.616 123.486 122.820 0.084 0.000 1.892 10 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 10 A C 2.316 179.947 177.584 0.080 0.000 1.188 10 A CA 2.454 54.536 52.037 0.073 0.000 0.631 10 A CB -1.330 17.708 19.000 0.063 0.000 0.822 10 A HN 0.584 nan 8.150 nan 0.000 0.447 11 G N -1.755 107.100 108.800 0.092 0.000 2.575 11 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.215 11 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.215 11 G C 1.500 176.472 174.900 0.120 0.000 1.262 11 G CA 1.179 46.333 45.100 0.090 0.000 0.807 11 G HN 0.620 nan 8.290 nan 0.000 0.567 12 Y N 1.381 121.684 120.300 0.005 0.000 2.219 12 Y HA -0.236 4.314 4.550 -0.000 0.000 0.283 12 Y C 2.658 178.557 175.900 -0.001 0.000 1.191 12 Y CA 2.555 60.655 58.100 0.000 0.000 1.199 12 Y CB -0.009 38.452 38.460 0.001 0.000 0.972 12 Y HN 0.386 nan 8.280 nan 0.000 0.527 13 E N -0.639 119.633 120.200 0.120 0.000 2.216 13 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 13 E C 2.276 178.850 176.600 -0.043 0.000 0.988 13 E CA 0.396 56.806 56.400 0.016 0.000 0.834 13 E CB -0.036 29.705 29.700 0.069 0.000 0.772 13 E HN 0.434 nan 8.360 nan 0.000 0.479 14 R N 0.381 120.874 120.500 -0.012 0.000 2.093 14 R HA 0.047 4.387 4.340 -0.001 0.000 0.224 14 R C 1.611 177.878 176.300 -0.054 0.000 1.101 14 R CA 0.429 56.516 56.100 -0.022 0.000 0.979 14 R CB 0.103 30.404 30.300 0.001 0.000 0.877 14 R HN 0.110 nan 8.270 nan 0.000 0.441 15 L N 0.893 122.076 121.223 -0.067 0.000 2.747 15 L HA 0.052 4.392 4.340 -0.001 0.000 0.248 15 L C 1.097 177.868 176.870 -0.165 0.000 1.191 15 L CA 0.274 55.056 54.840 -0.097 0.000 1.003 15 L CB 0.098 42.110 42.059 -0.078 0.000 1.235 15 L HN 0.365 nan 8.230 nan 0.000 0.426 16 M N -2.315 117.186 119.600 -0.165 0.000 2.227 16 M HA 0.058 4.537 4.480 -0.001 0.000 0.226 16 M C 1.545 177.774 176.300 -0.118 0.000 1.423 16 M CA 0.168 55.355 55.300 -0.189 0.000 1.055 16 M CB 0.262 32.696 32.600 -0.276 0.000 1.572 16 M HN -0.080 nan 8.290 nan 0.000 0.567 17 K N 0.928 121.274 120.400 -0.090 0.000 2.520 17 K HA -0.123 4.197 4.320 -0.001 0.000 0.197 17 K C 1.942 178.508 176.600 -0.057 0.000 1.044 17 K CA 0.823 57.074 56.287 -0.060 0.000 0.938 17 K CB -0.029 32.446 32.500 -0.042 0.000 0.767 17 K HN 0.292 nan 8.250 nan 0.000 0.481 18 Q N 0.222 119.980 119.800 -0.070 0.000 2.200 18 Q HA 0.004 4.343 4.340 -0.001 0.000 0.197 18 Q C 2.041 178.001 176.000 -0.066 0.000 0.953 18 Q CA 0.717 56.481 55.803 -0.065 0.000 0.851 18 Q CB 0.034 28.727 28.738 -0.074 0.000 0.938 18 Q HN 0.292 nan 8.270 nan 0.000 0.488 19 L N 1.285 122.461 121.223 -0.080 0.000 2.156 19 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 19 L C 1.732 178.566 176.870 -0.060 0.000 1.095 19 L CA 1.839 56.635 54.840 -0.073 0.000 0.770 19 L CB -0.274 41.732 42.059 -0.089 0.000 0.914 19 L HN 0.006 nan 8.230 nan 0.000 0.439 20 E N -0.695 119.467 120.200 -0.062 0.000 2.371 20 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 20 E C 2.120 178.697 176.600 -0.038 0.000 1.012 20 E CA 0.633 57.004 56.400 -0.048 0.000 0.860 20 E CB 0.059 29.730 29.700 -0.048 0.000 0.811 20 E HN 0.637 nan 8.360 nan 0.000 0.502 21 Q N -0.208 119.568 119.800 -0.040 0.000 2.020 21 Q HA -0.128 4.211 4.340 -0.001 0.000 0.198 21 Q C 1.767 177.748 176.000 -0.031 0.000 0.974 21 Q CA 1.422 57.205 55.803 -0.033 0.000 0.829 21 Q CB -0.012 28.705 28.738 -0.034 0.000 0.894 21 Q HN 0.094 nan 8.270 nan 0.000 0.433 22 E N -0.023 120.155 120.200 -0.036 0.000 2.209 22 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 22 E C 1.788 178.371 176.600 -0.028 0.000 0.993 22 E CA 0.898 57.278 56.400 -0.033 0.000 0.819 22 E CB 0.129 29.805 29.700 -0.039 0.000 0.745 22 E HN 0.054 nan 8.360 nan 0.000 0.477 23 R N -0.003 120.480 120.500 -0.029 0.000 2.092 23 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 23 R C 1.978 178.267 176.300 -0.020 0.000 1.119 23 R CA 1.294 57.379 56.100 -0.024 0.000 0.970 23 R CB -0.194 30.091 30.300 -0.025 0.000 0.864 23 R HN 0.053 nan 8.270 nan 0.000 0.440 24 E N 0.312 120.499 120.200 -0.020 0.000 2.049 24 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 24 E C 1.862 178.453 176.600 -0.015 0.000 1.007 24 E CA 1.708 58.098 56.400 -0.017 0.000 0.809 24 E CB 0.011 29.701 29.700 -0.017 0.000 0.749 24 E HN 0.194 nan 8.360 nan 0.000 0.450 25 R N -0.350 120.140 120.500 -0.016 0.000 2.083 25 R HA -0.134 4.206 4.340 -0.001 0.000 0.237 25 R C 2.578 178.871 176.300 -0.013 0.000 1.137 25 R CA 1.409 57.501 56.100 -0.014 0.000 0.951 25 R CB -0.703 29.587 30.300 -0.016 0.000 0.851 25 R HN 0.257 nan 8.270 nan 0.000 0.434 26 L N 1.093 122.308 121.223 -0.015 0.000 2.351 26 L HA -0.226 4.113 4.340 -0.001 0.000 0.220 26 L C 2.139 179.003 176.870 -0.010 0.000 1.127 26 L CA 1.675 56.508 54.840 -0.012 0.000 0.786 26 L CB -0.194 41.856 42.059 -0.014 0.000 0.914 26 L HN 0.166 nan 8.230 nan 0.000 0.443 27 Q N -0.774 119.020 119.800 -0.010 0.000 2.123 27 Q HA -0.188 4.152 4.340 -0.001 0.000 0.196 27 Q C 2.115 178.111 176.000 -0.007 0.000 0.958 27 Q CA 1.085 56.883 55.803 -0.008 0.000 0.841 27 Q CB 0.040 28.773 28.738 -0.009 0.000 0.915 27 Q HN 0.535 nan 8.270 nan 0.000 0.455 28 E N 0.380 120.576 120.200 -0.007 0.000 2.110 28 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 28 E C 1.492 178.089 176.600 -0.005 0.000 0.988 28 E CA 1.371 57.767 56.400 -0.006 0.000 0.804 28 E CB -0.275 29.421 29.700 -0.007 0.000 0.745 28 E HN 0.422 nan 8.360 nan 0.000 0.458 29 A N -0.234 122.583 122.820 -0.005 0.000 1.829 29 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 29 A C 2.464 180.047 177.584 -0.002 0.000 1.207 29 A CA 2.630 54.665 52.037 -0.003 0.000 0.622 29 A CB -1.454 17.544 19.000 -0.004 0.000 0.846 29 A HN 0.362 nan 8.150 nan 0.000 0.447 30 T N -0.205 114.348 114.554 -0.002 0.000 2.736 30 T HA -0.280 4.070 4.350 -0.001 0.000 0.265 30 T C 1.913 176.613 174.700 -0.000 0.000 1.031 30 T CA 2.331 64.430 62.100 -0.001 0.000 1.155 30 T CB -0.314 68.552 68.868 -0.002 0.000 0.849 30 T HN 0.536 nan 8.240 nan 0.000 0.471 31 K N -0.170 120.229 120.400 -0.002 0.000 2.062 31 K HA 0.044 4.364 4.320 -0.001 0.000 0.205 31 K C 2.207 178.806 176.600 -0.003 0.000 1.051 31 K CA 0.709 56.994 56.287 -0.003 0.000 0.941 31 K CB -0.105 32.393 32.500 -0.004 0.000 0.719 31 K HN 0.200 nan 8.250 nan 0.000 0.440 32 I N 1.307 121.875 120.570 -0.003 0.000 2.052 32 I HA -0.304 3.865 4.170 -0.001 0.000 0.235 32 I C 2.355 178.472 176.117 -0.000 0.000 1.046 32 I CA 1.414 62.713 61.300 -0.003 0.000 1.308 32 I CB -1.199 36.800 38.000 -0.002 0.000 1.031 32 I HN 0.199 nan 8.210 nan 0.000 0.395 33 L N 0.123 121.348 121.223 0.003 0.000 2.129 33 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 33 L C 2.592 179.469 176.870 0.011 0.000 1.087 33 L CA 1.724 56.570 54.840 0.009 0.000 0.757 33 L CB -0.218 41.848 42.059 0.012 0.000 0.896 33 L HN 0.363 nan 8.230 nan 0.000 0.434 34 Q N -1.632 118.171 119.800 0.007 0.000 2.394 34 Q HA -0.074 4.266 4.340 -0.001 0.000 0.218 34 Q C 1.683 177.685 176.000 0.002 0.000 0.907 34 Q CA 0.663 56.471 55.803 0.008 0.000 0.919 34 Q CB 0.314 29.056 28.738 0.007 0.000 1.051 34 Q HN 0.537 nan 8.270 nan 0.000 0.538 35 E N 0.387 120.586 120.200 -0.002 0.000 2.474 35 E HA 0.071 4.421 4.350 -0.001 0.000 0.194 35 E C 1.066 177.659 176.600 -0.011 0.000 1.041 35 E CA 0.020 56.416 56.400 -0.006 0.000 0.874 35 E CB 0.504 30.200 29.700 -0.006 0.000 0.914 35 E HN 0.203 nan 8.360 nan 0.000 0.498 36 L N 0.923 122.140 121.223 -0.011 0.000 2.700 36 L HA 0.200 4.539 4.340 -0.001 0.000 0.234 36 L C 1.781 178.635 176.870 -0.026 0.000 1.156 36 L CA -0.156 54.673 54.840 -0.019 0.000 0.946 36 L CB 0.069 42.118 42.059 -0.016 0.000 1.216 36 L HN 0.259 nan 8.230 nan 0.000 0.493 37 M N 0.373 119.963 119.600 -0.016 0.000 2.134 37 M HA -0.123 4.357 4.480 -0.001 0.000 0.262 37 M C 1.654 177.929 176.300 -0.042 0.000 1.076 37 M CA 1.692 56.983 55.300 -0.014 0.000 1.143 37 M CB 0.099 32.707 32.600 0.014 0.000 1.346 37 M HN 0.204 nan 8.290 nan 0.000 0.421 38 E N -0.429 119.755 120.200 -0.028 0.000 2.510 38 E HA -0.101 4.248 4.350 -0.001 0.000 0.202 38 E C 1.594 178.167 176.600 -0.046 0.000 1.072 38 E CA 0.630 57.011 56.400 -0.032 0.000 0.883 38 E CB -0.224 29.465 29.700 -0.018 0.000 0.818 38 E HN 0.434 nan 8.360 nan 0.000 0.548 39 S N 0.805 116.472 115.700 -0.056 0.000 2.371 39 S HA -0.038 4.432 4.470 -0.001 0.000 0.219 39 S C 0.826 175.367 174.600 -0.099 0.000 1.040 39 S CA -0.039 58.125 58.200 -0.061 0.000 0.958 39 S CB 0.080 63.250 63.200 -0.050 0.000 0.860 39 S HN 0.165 nan 8.310 nan 0.000 0.487 40 S N 3.274 118.887 115.700 -0.145 0.000 3.366 40 S HA -0.161 4.309 4.470 -0.001 0.000 0.256 40 S C -0.195 174.237 174.600 -0.279 0.000 0.525 40 S CA 0.182 58.220 58.200 -0.271 0.000 1.853 40 S CB -0.867 62.086 63.200 -0.412 0.000 1.078 40 S HN 0.363 nan 8.310 nan 0.000 0.492 41 D N 2.692 122.984 120.400 -0.181 0.000 2.813 41 D HA 0.068 4.708 4.640 -0.001 0.000 0.248 41 D C -0.303 175.906 176.300 -0.152 0.000 1.254 41 D CA -0.084 53.835 54.000 -0.135 0.000 0.921 41 D CB -0.651 40.100 40.800 -0.082 0.000 1.118 41 D HN 0.533 nan 8.370 nan 0.000 0.450 42 D N 0.481 120.705 120.400 -0.294 0.000 4.807 42 D HA -0.295 4.345 4.640 -0.001 0.000 0.089 42 D C -0.131 175.990 176.300 -0.298 0.000 0.920 42 D CA 0.802 54.433 54.000 -0.615 0.000 0.535 42 D CB -0.796 39.747 40.800 -0.429 0.000 1.119 42 D HN 0.336 nan 8.370 nan 0.000 0.589 43 Y N -0.611 119.689 120.300 -0.001 0.000 2.595 43 Y HA -0.260 4.289 4.550 -0.000 0.000 0.071 43 Y C 1.176 177.075 175.900 -0.001 0.000 1.761 43 Y CA 0.496 58.595 58.100 -0.001 0.000 1.349 43 Y CB -0.512 37.947 38.460 -0.001 0.000 1.993 43 Y HN 0.454 nan 8.280 nan 0.000 0.269 44 D N 0.979 121.450 120.400 0.118 0.000 2.154 44 D HA -0.061 4.579 4.640 -0.001 0.000 0.211 44 D C 1.431 177.777 176.300 0.077 0.000 0.977 44 D CA 1.817 55.862 54.000 0.075 0.000 0.869 44 D CB 0.075 40.900 40.800 0.042 0.000 1.022 44 D HN 0.761 nan 8.370 nan 0.000 0.461 45 D N -1.785 118.657 120.400 0.070 0.000 2.466 45 D HA -0.230 4.410 4.640 -0.001 0.000 0.184 45 D C 1.330 177.649 176.300 0.031 0.000 1.519 45 D CA 1.574 55.598 54.000 0.041 0.000 1.769 45 D CB -1.635 39.184 40.800 0.031 0.000 1.391 45 D HN 0.267 nan 8.370 nan 0.000 0.515 46 S N -0.142 115.576 115.700 0.031 0.000 2.488 46 S HA 0.067 4.537 4.470 -0.001 0.000 0.246 46 S C 1.563 176.175 174.600 0.021 0.000 0.992 46 S CA 2.619 60.833 58.200 0.022 0.000 0.963 46 S CB 0.178 63.389 63.200 0.019 0.000 0.754 46 S HN 0.897 nan 8.310 nan 0.000 0.519 47 G N -0.476 108.341 108.800 0.028 0.000 4.226 47 G HA2 0.022 3.982 3.960 -0.001 0.000 0.220 47 G HA3 0.022 3.982 3.960 -0.001 0.000 0.220 47 G C 0.673 175.593 174.900 0.033 0.000 0.817 47 G CA 0.134 45.249 45.100 0.025 0.000 0.879 47 G HN 0.375 nan 8.290 nan 0.000 0.669 48 L N 0.649 121.902 121.223 0.051 0.000 2.081 48 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 48 L C 2.744 179.647 176.870 0.055 0.000 1.080 48 L CA 1.476 56.356 54.840 0.066 0.000 0.754 48 L CB -0.137 41.995 42.059 0.121 0.000 0.893 48 L HN 0.078 nan 8.230 nan 0.000 0.433 49 E N 0.051 120.278 120.200 0.045 0.000 2.072 49 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 49 E C 2.112 178.724 176.600 0.019 0.000 0.985 49 E CA 1.195 57.611 56.400 0.026 0.000 0.801 49 E CB -0.376 29.333 29.700 0.015 0.000 0.750 49 E HN 0.446 nan 8.360 nan 0.000 0.452 50 A N 1.578 124.409 122.820 0.019 0.000 1.873 50 A HA -0.189 4.130 4.320 -0.001 0.000 0.211 50 A C 2.393 179.985 177.584 0.012 0.000 1.218 50 A CA 2.890 54.935 52.037 0.014 0.000 0.659 50 A CB -1.467 17.541 19.000 0.013 0.000 0.853 50 A HN 0.286 nan 8.150 nan 0.000 0.466 51 A N -0.626 122.201 122.820 0.013 0.000 1.920 51 A HA -0.405 3.915 4.320 -0.001 0.000 0.229 51 A C 2.101 179.691 177.584 0.010 0.000 1.516 51 A CA 3.085 55.129 52.037 0.010 0.000 0.714 51 A CB -1.056 17.951 19.000 0.012 0.000 0.845 51 A HN 0.623 nan 8.150 nan 0.000 0.493 52 K N -1.014 119.394 120.400 0.013 0.000 2.228 52 K HA -0.215 4.105 4.320 -0.001 0.000 0.205 52 K C 1.568 178.172 176.600 0.006 0.000 1.045 52 K CA 1.864 58.158 56.287 0.011 0.000 0.931 52 K CB -0.134 32.374 32.500 0.014 0.000 0.727 52 K HN 0.707 nan 8.250 nan 0.000 0.458 53 Q N -0.173 119.630 119.800 0.005 0.000 2.244 53 Q HA -0.020 4.320 4.340 -0.001 0.000 0.239 53 Q C 0.351 176.352 176.000 0.001 0.000 0.890 53 Q CA -0.216 55.589 55.803 0.002 0.000 0.964 53 Q CB 0.644 29.383 28.738 0.002 0.000 1.076 53 Q HN 0.141 nan 8.270 nan 0.000 0.447 54 E N 0.566 120.766 120.200 0.001 0.000 2.115 54 E HA 0.043 4.393 4.350 -0.001 0.000 0.213 54 E C 0.987 177.584 176.600 -0.004 0.000 0.936 54 E CA 0.493 56.892 56.400 -0.002 0.000 0.947 54 E CB 0.096 29.796 29.700 -0.000 0.000 1.169 54 E HN -0.006 nan 8.360 nan 0.000 0.497 55 K N 0.197 120.595 120.400 -0.003 0.000 2.303 55 K HA -0.332 3.988 4.320 -0.001 0.000 0.208 55 K C 1.757 178.354 176.600 -0.005 0.000 1.035 55 K CA 1.637 57.922 56.287 -0.004 0.000 0.934 55 K CB -0.227 32.272 32.500 -0.001 0.000 0.759 55 K HN 0.204 nan 8.250 nan 0.000 0.490 56 A N 0.743 123.560 122.820 -0.004 0.000 1.831 56 A HA -0.106 4.213 4.320 -0.001 0.000 0.213 56 A C 1.996 179.575 177.584 -0.008 0.000 1.223 56 A CA 1.013 53.047 52.037 -0.005 0.000 0.604 56 A CB -0.519 18.479 19.000 -0.003 0.000 0.878 56 A HN 0.174 nan 8.150 nan 0.000 0.450 57 R N -0.345 120.150 120.500 -0.007 0.000 2.133 57 R HA -0.155 4.185 4.340 -0.001 0.000 0.247 57 R C 1.868 178.159 176.300 -0.015 0.000 1.151 57 R CA 1.805 57.898 56.100 -0.010 0.000 0.971 57 R CB -0.404 29.891 30.300 -0.009 0.000 0.866 57 R HN 0.630 nan 8.270 nan 0.000 0.447 58 I N -0.380 120.181 120.570 -0.014 0.000 2.429 58 I HA -0.166 4.003 4.170 -0.001 0.000 0.247 58 I C 2.302 178.408 176.117 -0.019 0.000 1.099 58 I CA 0.816 62.105 61.300 -0.018 0.000 1.422 58 I CB -0.298 37.693 38.000 -0.016 0.000 1.112 58 I HN 0.135 nan 8.210 nan 0.000 0.430 59 E N 2.107 122.298 120.200 -0.015 0.000 2.106 59 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 59 E C 1.957 178.547 176.600 -0.016 0.000 0.984 59 E CA 1.713 58.105 56.400 -0.015 0.000 0.806 59 E CB -0.097 29.597 29.700 -0.011 0.000 0.750 59 E HN 0.360 nan 8.360 nan 0.000 0.458 60 A N 0.213 123.024 122.820 -0.015 0.000 2.119 60 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 60 A C 2.176 179.747 177.584 -0.022 0.000 1.153 60 A CA 1.036 53.063 52.037 -0.016 0.000 0.692 60 A CB -0.377 18.616 19.000 -0.013 0.000 0.799 60 A HN 0.202 nan 8.150 nan 0.000 0.458 61 R N -0.075 120.410 120.500 -0.026 0.000 2.056 61 R HA 0.005 4.345 4.340 -0.001 0.000 0.227 61 R C 1.951 178.229 176.300 -0.037 0.000 1.149 61 R CA 1.577 57.656 56.100 -0.035 0.000 0.937 61 R CB -0.364 29.915 30.300 -0.036 0.000 0.835 61 R HN 0.507 nan 8.270 nan 0.000 0.430 62 I N 1.099 121.650 120.570 -0.032 0.000 2.053 62 I HA -0.367 3.803 4.170 -0.001 0.000 0.236 62 I C 1.998 178.098 176.117 -0.029 0.000 1.038 62 I CA 1.673 62.954 61.300 -0.033 0.000 1.304 62 I CB -0.836 37.147 38.000 -0.028 0.000 1.023 62 I HN 0.323 nan 8.210 nan 0.000 0.395 63 D N 0.566 120.952 120.400 -0.023 0.000 2.244 63 D HA -0.205 4.435 4.640 -0.001 0.000 0.197 63 D C 2.234 178.523 176.300 -0.019 0.000 1.006 63 D CA 1.614 55.603 54.000 -0.018 0.000 0.888 63 D CB -0.035 40.757 40.800 -0.014 0.000 0.912 63 D HN 0.247 nan 8.370 nan 0.000 0.452 64 S N -1.103 114.582 115.700 -0.024 0.000 2.343 64 S HA -0.091 4.378 4.470 -0.001 0.000 0.212 64 S C 2.206 176.789 174.600 -0.029 0.000 1.033 64 S CA 1.023 59.208 58.200 -0.026 0.000 1.004 64 S CB -0.527 62.653 63.200 -0.033 0.000 0.977 64 S HN 0.267 nan 8.310 nan 0.000 0.427 65 L N 1.590 122.788 121.223 -0.041 0.000 2.017 65 L HA -0.287 4.053 4.340 -0.001 0.000 0.234 65 L C 2.729 179.576 176.870 -0.038 0.000 1.097 65 L CA 2.399 57.210 54.840 -0.048 0.000 0.816 65 L CB -0.891 41.131 42.059 -0.062 0.000 0.914 65 L HN 0.502 nan 8.230 nan 0.000 0.444 66 E N -0.303 119.875 120.200 -0.036 0.000 2.113 66 E HA -0.358 3.992 4.350 -0.001 0.000 0.210 66 E C 1.777 178.372 176.600 -0.008 0.000 1.040 66 E CA 2.042 58.427 56.400 -0.026 0.000 0.847 66 E CB -0.142 29.544 29.700 -0.022 0.000 0.755 66 E HN 0.513 nan 8.360 nan 0.000 0.459 67 D N -0.211 120.185 120.400 -0.007 0.000 2.127 67 D HA -0.169 4.470 4.640 -0.001 0.000 0.206 67 D C 2.047 178.354 176.300 0.012 0.000 0.989 67 D CA 2.224 56.226 54.000 0.003 0.000 0.877 67 D CB -0.590 40.210 40.800 -0.001 0.000 1.042 67 D HN 0.092 nan 8.370 nan 0.000 0.455 68 V N 0.380 120.298 119.914 0.006 0.000 2.258 68 V HA -0.348 3.772 4.120 -0.001 0.000 0.259 68 V C 2.870 178.994 176.094 0.050 0.000 1.076 68 V CA 2.441 64.753 62.300 0.019 0.000 1.084 68 V CB -0.928 30.898 31.823 0.006 0.000 0.706 68 V HN 0.266 nan 8.190 nan 0.000 0.461 69 L N 0.948 122.202 121.223 0.052 0.000 2.083 69 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 69 L C 2.693 179.648 176.870 0.143 0.000 1.083 69 L CA 2.247 57.166 54.840 0.131 0.000 0.752 69 L CB -1.115 40.964 42.059 0.032 0.000 0.899 69 L HN 0.613 nan 8.230 nan 0.000 0.433 70 S N -0.584 115.162 115.700 0.076 0.000 2.420 70 S HA -0.222 4.247 4.470 -0.001 0.000 0.237 70 S C 2.005 176.640 174.600 0.058 0.000 1.023 70 S CA 1.029 59.268 58.200 0.064 0.000 0.991 70 S CB -0.487 62.735 63.200 0.036 0.000 0.792 70 S HN 0.461 nan 8.310 nan 0.000 0.488 71 R N 1.209 121.742 120.500 0.055 0.000 2.300 71 R HA 0.402 4.741 4.340 -0.001 0.000 0.199 71 R C 0.820 177.146 176.300 0.044 0.000 0.920 71 R CA 0.415 56.540 56.100 0.041 0.000 1.046 71 R CB -0.085 30.234 30.300 0.032 0.000 0.984 71 R HN 0.499 nan 8.270 nan 0.000 0.493 72 A N 1.280 124.144 122.820 0.073 0.000 2.386 72 A HA 0.413 4.733 4.320 -0.001 0.000 0.248 72 A C 0.016 177.584 177.584 -0.027 0.000 1.082 72 A CA -0.204 51.862 52.037 0.049 0.000 0.789 72 A CB 0.688 19.768 19.000 0.134 0.000 1.025 72 A HN 0.013 nan 8.150 nan 0.000 0.490 73 V N 2.490 122.377 119.914 -0.044 0.000 2.577 73 V HA 0.452 4.571 4.120 -0.001 0.000 0.303 73 V C -0.139 175.905 176.094 -0.084 0.000 1.042 73 V CA -0.345 61.912 62.300 -0.071 0.000 0.872 73 V CB 1.185 32.986 31.823 -0.038 0.000 0.998 73 V HN 0.782 nan 8.190 nan 0.000 0.423 74 I N 3.995 124.491 120.570 -0.123 0.000 2.676 74 I HA 0.489 4.658 4.170 -0.001 0.000 0.309 74 I C -0.637 175.442 176.117 -0.062 0.000 0.990 74 I CA -0.810 60.425 61.300 -0.108 0.000 1.168 74 I CB 2.019 39.915 38.000 -0.173 0.000 1.343 74 I HN 0.414 nan 8.210 nan 0.000 0.482 75 L N 3.963 125.163 121.223 -0.039 0.000 2.296 75 L HA 0.323 4.663 4.340 -0.001 0.000 0.286 75 L C 0.327 177.188 176.870 -0.016 0.000 1.023 75 L CA -0.658 54.170 54.840 -0.021 0.000 0.812 75 L CB 1.222 43.277 42.059 -0.007 0.000 1.223 75 L HN 0.533 nan 8.230 nan 0.000 0.421 76 E N 2.442 122.633 120.200 -0.015 0.000 2.508 76 E HA -0.113 4.236 4.350 -0.001 0.000 0.266 76 E C -0.435 176.162 176.600 -0.005 0.000 1.010 76 E CA 0.542 56.935 56.400 -0.011 0.000 0.955 76 E CB 0.874 30.568 29.700 -0.011 0.000 0.946 76 E HN 0.478 nan 8.360 nan 0.000 0.454 77 E N -0.223 119.975 120.200 -0.003 0.000 2.283 77 E HA 0.385 4.734 4.350 -0.001 0.000 0.271 77 E C 0.194 176.793 176.600 -0.003 0.000 1.031 77 E CA 0.340 56.741 56.400 0.001 0.000 0.868 77 E CB 0.963 30.667 29.700 0.007 0.000 1.094 77 E HN 0.595 nan 8.360 nan 0.000 0.401 78 G N 2.249 111.046 108.800 -0.005 0.000 2.171 78 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.238 78 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.238 78 G C -0.125 174.769 174.900 -0.010 0.000 1.039 78 G CA 0.246 45.339 45.100 -0.011 0.000 0.759 78 G HN 0.520 nan 8.290 nan 0.000 0.501 79 T N -0.308 114.242 114.554 -0.007 0.000 2.841 79 T HA 0.851 5.201 4.350 -0.001 0.000 0.283 79 T C 0.797 175.494 174.700 -0.005 0.000 1.000 79 T CA 0.853 62.950 62.100 -0.006 0.000 0.977 79 T CB 1.895 70.760 68.868 -0.004 0.000 0.979 79 T HN 2.037 nan 8.240 nan 0.000 0.446 80 G N 3.016 111.812 108.800 -0.006 0.000 2.384 80 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.200 80 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.200 80 G C -1.123 173.772 174.900 -0.008 0.000 1.205 80 G CA -0.359 44.737 45.100 -0.006 0.000 1.116 80 G HN 0.898 nan 8.290 nan 0.000 0.547 81 E N -1.079 119.114 120.200 -0.012 0.000 2.212 81 E HA 0.718 5.067 4.350 -0.001 0.000 0.270 81 E C -0.688 175.901 176.600 -0.018 0.000 0.956 81 E CA -1.125 55.267 56.400 -0.014 0.000 0.825 81 E CB 2.637 32.329 29.700 -0.013 0.000 1.167 81 E HN 0.548 nan 8.360 nan 0.000 0.400 82 V N 2.592 122.496 119.914 -0.017 0.000 2.581 82 V HA 0.243 4.363 4.120 -0.001 0.000 0.303 82 V C 0.206 176.292 176.094 -0.014 0.000 1.041 82 V CA -0.932 61.357 62.300 -0.019 0.000 0.907 82 V CB 1.583 33.390 31.823 -0.027 0.000 0.994 82 V HN 0.685 nan 8.190 nan 0.000 0.442 83 I N 4.204 124.772 120.570 -0.004 0.000 2.671 83 I HA 0.204 4.374 4.170 -0.001 0.000 0.285 83 I C 1.089 177.207 176.117 0.002 0.000 1.148 83 I CA 0.841 62.144 61.300 0.005 0.000 1.386 83 I CB -0.081 37.938 38.000 0.032 0.000 1.406 83 I HN 0.832 nan 8.210 nan 0.000 0.540 84 G N 4.969 113.769 108.800 0.000 0.000 3.247 84 G HA2 0.383 4.343 3.960 -0.001 0.000 0.163 84 G HA3 0.383 4.343 3.960 -0.001 0.000 0.163 84 G C 0.317 175.219 174.900 0.003 0.000 1.206 84 G CA -0.356 44.744 45.100 0.000 0.000 0.918 84 G HN 0.382 nan 8.290 nan 0.000 0.625 85 L N 0.652 121.878 121.223 0.004 0.000 2.056 85 L HA 0.298 4.638 4.340 -0.001 0.000 0.202 85 L C 2.663 179.538 176.870 0.007 0.000 1.086 85 L CA 1.938 56.781 54.840 0.005 0.000 0.758 85 L CB -0.922 41.139 42.059 0.004 0.000 0.912 85 L HN 0.487 nan 8.230 nan 0.000 0.446 86 G N -0.116 108.690 108.800 0.009 0.000 3.327 86 G HA2 0.018 3.978 3.960 -0.001 0.000 0.218 86 G HA3 0.018 3.978 3.960 -0.001 0.000 0.218 86 G C 0.047 174.958 174.900 0.018 0.000 1.261 86 G CA 0.532 45.640 45.100 0.013 0.000 1.438 86 G HN 0.407 nan 8.290 nan 0.000 0.530 87 S N -0.845 114.863 115.700 0.014 0.000 2.608 87 S HA 0.648 5.117 4.470 -0.001 0.000 0.291 87 S C -0.343 174.269 174.600 0.019 0.000 1.146 87 S CA -0.871 57.339 58.200 0.017 0.000 1.043 87 S CB 2.380 65.584 63.200 0.005 0.000 1.037 87 S HN 0.201 nan 8.310 nan 0.000 0.520 88 V N 1.115 121.048 119.914 0.032 0.000 2.347 88 V HA 0.515 4.635 4.120 -0.001 0.000 0.280 88 V C -0.380 175.714 176.094 -0.001 0.000 1.021 88 V CA -0.818 61.503 62.300 0.034 0.000 0.847 88 V CB 0.676 32.546 31.823 0.079 0.000 0.990 88 V HN 0.727 nan 8.190 nan 0.000 0.444 89 V N 4.888 124.799 119.914 -0.005 0.000 2.435 89 V HA 0.467 4.586 4.120 -0.001 0.000 0.290 89 V C 0.080 176.173 176.094 -0.002 0.000 1.030 89 V CA -0.623 61.666 62.300 -0.018 0.000 0.881 89 V CB 1.529 33.342 31.823 -0.017 0.000 0.983 89 V HN 1.066 nan 8.190 nan 0.000 0.445 90 E N 5.529 125.732 120.200 0.005 0.000 2.191 90 E HA 0.769 5.119 4.350 -0.001 0.000 0.278 90 E C -1.189 175.432 176.600 0.035 0.000 0.972 90 E CA -0.756 55.659 56.400 0.025 0.000 0.804 90 E CB 1.905 31.633 29.700 0.047 0.000 1.110 90 E HN 0.498 nan 8.360 nan 0.000 0.394 91 L N 1.059 122.316 121.223 0.056 0.000 2.271 91 L HA 0.630 4.970 4.340 -0.001 0.000 0.265 91 L C -0.033 176.961 176.870 0.207 0.000 1.013 91 L CA -1.071 53.846 54.840 0.129 0.000 0.820 91 L CB 1.551 43.680 42.059 0.116 0.000 1.352 91 L HN 0.629 nan 8.230 nan 0.000 0.443 92 E N 0.692 121.054 120.200 0.270 0.000 2.321 92 E HA 0.122 4.471 4.350 -0.001 0.000 0.281 92 E C -1.999 174.629 176.600 0.046 0.000 0.910 92 E CA -0.594 55.914 56.400 0.181 0.000 0.770 92 E CB 2.362 32.107 29.700 0.074 0.000 1.225 92 E HN 0.632 nan 8.360 nan 0.000 0.417 93 D N 5.715 125.984 120.400 -0.218 0.000 2.441 93 D HA 0.228 4.868 4.640 -0.001 0.000 0.221 93 D C -1.874 174.243 176.300 -0.305 0.000 1.156 93 D CA -2.244 51.335 54.000 -0.701 0.000 0.896 93 D CB 1.507 41.685 40.800 -1.038 0.000 1.028 93 D HN 0.136 nan 8.370 nan 0.000 0.509 94 P HA -0.095 nan 4.420 nan 0.000 0.220 94 P C 0.068 177.302 177.300 -0.110 0.000 1.144 94 P CA 1.057 64.083 63.100 -0.124 0.000 0.800 94 P CB 0.181 31.823 31.700 -0.097 0.000 0.772 95 A N -1.766 120.968 122.820 -0.143 0.000 3.260 95 A HA 0.446 4.766 4.320 -0.001 0.000 0.268 95 A C 0.901 178.424 177.584 -0.102 0.000 1.491 95 A CA 0.543 52.516 52.037 -0.107 0.000 1.181 95 A CB -0.637 18.299 19.000 -0.105 0.000 1.137 95 A HN 0.077 nan 8.150 nan 0.000 0.642 96 T N -1.943 112.560 114.554 -0.085 0.000 3.598 96 T HA 0.094 4.444 4.350 -0.001 0.000 0.281 96 T C 1.218 175.896 174.700 -0.037 0.000 0.905 96 T CA 0.888 62.952 62.100 -0.061 0.000 0.800 96 T CB -1.106 67.717 68.868 -0.076 0.000 1.145 96 T HN 1.948 nan 8.240 nan 0.000 0.837 97 G N 2.098 110.873 108.800 -0.041 0.000 2.153 97 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 97 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 97 G C -0.273 174.637 174.900 0.016 0.000 0.994 97 G CA 0.619 45.714 45.100 -0.009 0.000 0.698 97 G HN 0.620 nan 8.290 nan 0.000 0.521 98 E N 1.032 121.245 120.200 0.021 0.000 2.465 98 E HA 0.092 4.442 4.350 -0.001 0.000 0.260 98 E C 1.047 177.716 176.600 0.115 0.000 0.980 98 E CA -0.175 56.269 56.400 0.073 0.000 0.927 98 E CB 0.421 30.190 29.700 0.114 0.000 0.934 98 E HN 0.371 nan 8.360 nan 0.000 0.459 99 R N 2.240 122.796 120.500 0.094 0.000 2.738 99 R HA 0.341 4.681 4.340 -0.001 0.000 0.268 99 R C -0.103 176.256 176.300 0.100 0.000 1.062 99 R CA -0.511 55.637 56.100 0.081 0.000 1.158 99 R CB -0.023 30.309 30.300 0.054 0.000 1.046 99 R HN 0.296 nan 8.270 nan 0.000 0.493 100 L N -0.137 121.125 121.223 0.066 0.000 3.586 100 L HA 0.177 4.516 4.340 -0.001 0.000 0.267 100 L C -1.655 175.216 176.870 0.002 0.000 0.980 100 L CA 0.147 54.998 54.840 0.019 0.000 1.199 100 L CB 1.420 43.460 42.059 -0.032 0.000 1.946 100 L HN 0.785 nan 8.230 nan 0.000 0.595 101 S N 3.340 119.035 115.700 -0.009 0.000 2.536 101 S HA 0.986 5.456 4.470 -0.001 0.000 0.271 101 S C -0.802 173.788 174.600 -0.016 0.000 1.134 101 S CA -0.382 57.816 58.200 -0.004 0.000 0.897 101 S CB 2.171 65.384 63.200 0.022 0.000 1.094 101 S HN 1.070 nan 8.310 nan 0.000 0.473 102 V N -0.350 119.552 119.914 -0.021 0.000 3.159 102 V HA 0.826 4.946 4.120 -0.001 0.000 0.308 102 V C -1.192 174.895 176.094 -0.011 0.000 1.190 102 V CA -0.950 61.336 62.300 -0.023 0.000 1.037 102 V CB 1.831 33.628 31.823 -0.043 0.000 1.060 102 V HN 1.016 nan 8.190 nan 0.000 0.437 103 Q N 1.094 120.890 119.800 -0.007 0.000 2.356 103 Q HA 0.691 5.031 4.340 -0.001 0.000 0.270 103 Q C -1.730 174.268 176.000 -0.004 0.000 1.058 103 Q CA -0.721 55.082 55.803 -0.000 0.000 0.802 103 Q CB 2.533 31.277 28.738 0.010 0.000 1.303 103 Q HN 0.748 nan 8.270 nan 0.000 0.444 104 V N 4.222 124.135 119.914 -0.002 0.000 2.470 104 V HA 0.296 4.416 4.120 -0.001 0.000 0.276 104 V C 0.412 176.507 176.094 0.001 0.000 1.040 104 V CA -0.039 62.260 62.300 -0.002 0.000 1.008 104 V CB 0.504 32.328 31.823 0.001 0.000 0.990 104 V HN 0.613 nan 8.190 nan 0.000 0.477 105 V N 2.087 122.000 119.914 -0.001 0.000 3.160 105 V HA 0.718 4.837 4.120 -0.001 0.000 0.310 105 V C 0.107 176.201 176.094 -0.000 0.000 1.181 105 V CA -0.874 61.426 62.300 0.000 0.000 1.047 105 V CB 1.880 33.703 31.823 -0.000 0.000 1.068 105 V HN 0.708 nan 8.190 nan 0.000 0.441 106 S N 1.596 117.296 115.700 0.001 0.000 2.561 106 S HA 0.165 4.635 4.470 -0.001 0.000 0.294 106 S C -1.220 173.379 174.600 -0.001 0.000 1.294 106 S CA 0.348 58.548 58.200 0.000 0.000 1.055 106 S CB 0.586 63.787 63.200 0.000 0.000 0.819 106 S HN 0.791 nan 8.310 nan 0.000 0.503 107 P HA -0.127 nan 4.420 nan 0.000 0.216 107 P C 0.915 178.214 177.300 -0.002 0.000 1.157 107 P CA 1.992 65.091 63.100 -0.002 0.000 0.880 107 P CB -0.058 31.641 31.700 -0.001 0.000 0.791 108 A N -1.078 121.741 122.820 -0.001 0.000 2.259 108 A HA -0.034 4.286 4.320 -0.001 0.000 0.208 108 A C 1.597 179.181 177.584 -0.001 0.000 1.201 108 A CA 0.599 52.636 52.037 -0.001 0.000 0.824 108 A CB -0.904 18.096 19.000 -0.001 0.000 0.838 108 A HN 0.183 nan 8.150 nan 0.000 0.485 109 E N -0.381 119.818 120.200 -0.001 0.000 2.734 109 E HA 0.432 4.782 4.350 -0.001 0.000 0.211 109 E C -0.056 176.542 176.600 -0.002 0.000 0.991 109 E CA -0.164 56.235 56.400 -0.001 0.000 1.065 109 E CB 0.461 30.161 29.700 -0.000 0.000 1.047 109 E HN 0.461 nan 8.360 nan 0.000 0.470 110 A N 1.090 123.908 122.820 -0.003 0.000 2.274 110 A HA 0.531 4.850 4.320 -0.001 0.000 0.309 110 A C -0.280 177.301 177.584 -0.005 0.000 1.226 110 A CA -0.358 51.676 52.037 -0.005 0.000 0.853 110 A CB 1.024 20.020 19.000 -0.006 0.000 1.146 110 A HN 0.139 nan 8.150 nan 0.000 0.518 111 S N 2.102 117.799 115.700 -0.005 0.000 2.619 111 S HA 0.362 4.831 4.470 -0.001 0.000 0.280 111 S C 0.519 175.115 174.600 -0.006 0.000 1.150 111 S CA -0.071 58.126 58.200 -0.005 0.000 0.978 111 S CB 1.159 64.358 63.200 -0.003 0.000 1.041 111 S HN 1.605 nan 8.310 nan 0.000 0.485 112 V N 3.558 123.468 119.914 -0.007 0.000 2.913 112 V HA 0.009 4.128 4.120 -0.001 0.000 0.260 112 V C 2.024 178.115 176.094 -0.006 0.000 1.098 112 V CA 0.998 63.293 62.300 -0.008 0.000 1.121 112 V CB -1.200 30.618 31.823 -0.008 0.000 0.714 112 V HN 0.855 nan 8.190 nan 0.000 0.487 113 L N -0.201 121.019 121.223 -0.004 0.000 2.201 113 L HA 0.032 4.372 4.340 -0.001 0.000 0.212 113 L C 1.442 178.311 176.870 -0.002 0.000 1.105 113 L CA 1.198 56.037 54.840 -0.003 0.000 0.775 113 L CB -0.413 41.644 42.059 -0.002 0.000 0.913 113 L HN 0.490 nan 8.230 nan 0.000 0.440 114 E N -0.137 120.061 120.200 -0.002 0.000 2.349 114 E HA 0.012 4.362 4.350 -0.001 0.000 0.265 114 E C 0.637 177.236 176.600 -0.001 0.000 1.064 114 E CA -0.478 55.921 56.400 -0.001 0.000 0.886 114 E CB 0.850 30.550 29.700 -0.001 0.000 1.036 114 E HN 0.121 nan 8.360 nan 0.000 0.413 115 N N 2.301 121.001 118.700 0.000 0.000 1.997 115 N HA -0.122 4.618 4.740 -0.001 0.000 0.198 115 N C -1.442 174.069 175.510 0.002 0.000 1.070 115 N CA 1.179 54.230 53.050 0.002 0.000 0.864 115 N CB -1.457 37.032 38.487 0.003 0.000 1.066 115 N HN 0.334 nan 8.380 nan 0.000 0.425 116 P HA 0.067 nan 4.420 nan 0.000 0.262 116 P C -0.304 176.995 177.300 -0.001 0.000 1.647 116 P CA 0.036 63.139 63.100 0.005 0.000 0.865 116 P CB -0.572 31.135 31.700 0.012 0.000 1.834 117 M N 0.842 120.439 119.600 -0.005 0.000 2.179 117 M HA -0.226 4.254 4.480 -0.001 0.000 0.525 117 M C 0.446 176.739 176.300 -0.012 0.000 1.330 117 M CA 1.311 56.605 55.300 -0.010 0.000 0.654 117 M CB 0.107 32.697 32.600 -0.016 0.000 1.948 117 M HN 0.044 nan 8.290 nan 0.000 0.563 118 K N 7.178 127.573 120.400 -0.009 0.000 2.219 118 K HA 0.358 4.678 4.320 -0.001 0.000 0.280 118 K C -0.335 176.258 176.600 -0.010 0.000 1.104 118 K CA -0.098 56.185 56.287 -0.007 0.000 0.925 118 K CB -0.127 32.371 32.500 -0.003 0.000 1.261 118 K HN 0.600 nan 8.250 nan 0.000 0.445 119 I N -1.444 119.119 120.570 -0.013 0.000 2.493 119 I HA 0.318 4.488 4.170 -0.001 0.000 0.298 119 I C 0.294 176.404 176.117 -0.011 0.000 0.998 119 I CA -0.814 60.476 61.300 -0.016 0.000 1.137 119 I CB 1.912 39.897 38.000 -0.025 0.000 1.310 119 I HN 0.189 nan 8.210 nan 0.000 0.445 120 S N 2.786 118.480 115.700 -0.011 0.000 2.549 120 S HA -0.035 4.435 4.470 -0.001 0.000 0.286 120 S C 1.021 175.617 174.600 -0.006 0.000 1.314 120 S CA -0.053 58.142 58.200 -0.007 0.000 1.062 120 S CB 0.318 63.514 63.200 -0.007 0.000 0.865 120 S HN 0.871 nan 8.310 nan 0.000 0.498 121 D N 3.455 123.853 120.400 -0.003 0.000 2.363 121 D HA 0.052 4.692 4.640 -0.001 0.000 0.226 121 D C 1.032 177.333 176.300 0.001 0.000 1.020 121 D CA 0.725 54.725 54.000 -0.000 0.000 0.892 121 D CB -0.157 40.644 40.800 0.002 0.000 0.900 121 D HN 0.437 nan 8.370 nan 0.000 0.531 122 A N 0.123 122.943 122.820 -0.001 0.000 2.431 122 A HA 0.251 4.571 4.320 -0.001 0.000 0.239 122 A C 1.083 178.666 177.584 -0.002 0.000 1.230 122 A CA 0.015 52.052 52.037 0.000 0.000 0.928 122 A CB -0.096 18.904 19.000 -0.000 0.000 1.006 122 A HN 0.262 nan 8.150 nan 0.000 0.520 123 S N 0.026 115.723 115.700 -0.005 0.000 2.585 123 S HA 0.311 4.780 4.470 -0.001 0.000 0.273 123 S C -1.671 172.923 174.600 -0.010 0.000 1.339 123 S CA -0.663 57.532 58.200 -0.009 0.000 1.028 123 S CB 0.902 64.094 63.200 -0.014 0.000 0.906 123 S HN 0.009 nan 8.310 nan 0.000 0.528 124 P HA -0.231 nan 4.420 nan 0.000 0.214 124 P C 1.723 179.009 177.300 -0.023 0.000 1.172 124 P CA 2.099 65.191 63.100 -0.014 0.000 0.925 124 P CB -0.134 31.557 31.700 -0.016 0.000 0.793 125 M N -1.775 117.802 119.600 -0.038 0.000 2.080 125 M HA -0.080 4.399 4.480 -0.001 0.000 0.260 125 M C 2.266 178.549 176.300 -0.030 0.000 1.068 125 M CA 2.262 57.530 55.300 -0.053 0.000 1.109 125 M CB -2.050 30.498 32.600 -0.086 0.000 1.342 125 M HN -0.049 nan 8.290 nan 0.000 0.405 126 G N 1.747 110.535 108.800 -0.021 0.000 2.812 126 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.218 126 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.218 126 G C 1.516 176.421 174.900 0.009 0.000 1.287 126 G CA 1.611 46.707 45.100 -0.007 0.000 0.796 126 G HN 0.468 nan 8.290 nan 0.000 0.649 127 K N 0.756 121.162 120.400 0.010 0.000 2.077 127 K HA -0.221 4.099 4.320 -0.001 0.000 0.213 127 K C 2.939 179.566 176.600 0.044 0.000 1.051 127 K CA 1.374 57.676 56.287 0.025 0.000 0.929 127 K CB -0.465 32.046 32.500 0.018 0.000 0.715 127 K HN 0.338 nan 8.250 nan 0.000 0.451 128 A N 1.546 124.378 122.820 0.020 0.000 1.837 128 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 128 A C 1.920 179.512 177.584 0.015 0.000 1.210 128 A CA 1.896 53.935 52.037 0.003 0.000 0.632 128 A CB -0.781 18.195 19.000 -0.040 0.000 0.843 128 A HN 0.185 nan 8.150 nan 0.000 0.448 129 L N -0.743 120.481 121.223 0.001 0.000 2.622 129 L HA 0.132 4.471 4.340 -0.001 0.000 0.233 129 L C 0.850 177.826 176.870 0.177 0.000 1.156 129 L CA 0.183 55.054 54.840 0.052 0.000 0.866 129 L CB -1.635 40.424 42.059 -0.001 0.000 0.980 129 L HN 0.348 nan 8.230 nan 0.000 0.448 130 L N 1.721 123.027 121.223 0.140 0.000 2.462 130 L HA 0.520 4.859 4.340 -0.001 0.000 0.283 130 L C 1.048 177.957 176.870 0.066 0.000 1.166 130 L CA 0.572 55.464 54.840 0.087 0.000 0.964 130 L CB -0.446 41.640 42.059 0.044 0.000 1.294 130 L HN 0.389 nan 8.230 nan 0.000 0.449 131 G N 1.942 110.767 108.800 0.042 0.000 2.205 131 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.180 131 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.180 131 G C 0.429 175.213 174.900 -0.194 0.000 1.004 131 G CA -0.199 44.861 45.100 -0.066 0.000 0.670 131 G HN 0.628 nan 8.290 nan 0.000 0.496 132 H N 0.133 119.201 119.070 -0.003 0.000 2.581 132 H HA 0.631 5.186 4.556 -0.000 0.000 0.369 132 H C 0.651 175.976 175.328 -0.005 0.000 1.351 132 H CA 0.212 56.260 56.048 0.001 0.000 1.434 132 H CB 0.818 30.585 29.762 0.008 0.000 1.558 132 H HN 0.231 nan 8.280 nan 0.000 0.608 133 R N -0.414 120.142 120.500 0.093 0.000 2.919 133 R HA 0.302 4.642 4.340 -0.001 0.000 0.260 133 R C -0.568 175.758 176.300 0.043 0.000 1.067 133 R CA -0.930 55.194 56.100 0.039 0.000 1.003 133 R CB 1.500 31.810 30.300 0.017 0.000 1.192 133 R HN 0.286 nan 8.270 nan 0.000 0.488 134 V N 1.242 121.163 119.914 0.012 0.000 2.992 134 V HA -0.016 4.104 4.120 -0.001 0.000 0.294 134 V C 1.525 177.634 176.094 0.025 0.000 1.254 134 V CA 1.374 63.678 62.300 0.006 0.000 1.359 134 V CB -0.001 31.816 31.823 -0.010 0.000 0.914 134 V HN 1.058 nan 8.190 nan 0.000 0.519 135 G N 1.705 110.523 108.800 0.030 0.000 2.175 135 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.265 135 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.265 135 G C 0.042 174.974 174.900 0.053 0.000 0.979 135 G CA 0.485 45.608 45.100 0.038 0.000 0.663 135 G HN 0.830 nan 8.290 nan 0.000 0.533 136 D N -0.993 119.445 120.400 0.065 0.000 2.423 136 D HA 0.649 5.289 4.640 -0.001 0.000 0.255 136 D C 0.296 176.633 176.300 0.063 0.000 1.174 136 D CA -0.163 53.885 54.000 0.080 0.000 1.008 136 D CB 1.684 42.557 40.800 0.122 0.000 1.101 136 D HN 0.106 nan 8.370 nan 0.000 0.516 137 V N 1.609 121.554 119.914 0.052 0.000 2.638 137 V HA 0.436 4.555 4.120 -0.001 0.000 0.306 137 V C -0.453 175.637 176.094 -0.007 0.000 1.052 137 V CA -0.659 61.659 62.300 0.029 0.000 0.885 137 V CB 1.885 33.723 31.823 0.025 0.000 0.999 137 V HN 0.308 nan 8.190 nan 0.000 0.424 138 L N 3.848 125.067 121.223 -0.007 0.000 2.436 138 L HA 0.592 4.931 4.340 -0.001 0.000 0.268 138 L C -0.201 176.688 176.870 0.032 0.000 0.974 138 L CA -0.430 54.373 54.840 -0.062 0.000 0.826 138 L CB 2.735 44.705 42.059 -0.147 0.000 1.291 138 L HN 0.752 nan 8.230 nan 0.000 0.406 139 S N 4.055 119.760 115.700 0.008 0.000 2.429 139 S HA 0.700 5.169 4.470 -0.001 0.000 0.302 139 S C -0.655 173.968 174.600 0.038 0.000 1.115 139 S CA -0.705 57.525 58.200 0.050 0.000 1.095 139 S CB 1.379 64.594 63.200 0.025 0.000 0.987 139 S HN 0.505 nan 8.310 nan 0.000 0.474 140 L N 3.656 124.930 121.223 0.084 0.000 2.406 140 L HA 0.378 4.718 4.340 -0.001 0.000 0.270 140 L C -0.835 176.063 176.870 0.046 0.000 0.982 140 L CA -0.828 54.028 54.840 0.027 0.000 0.843 140 L CB 1.504 43.545 42.059 -0.031 0.000 1.225 140 L HN 0.768 nan 8.230 nan 0.000 0.412 141 D N 1.574 121.987 120.400 0.021 0.000 2.368 141 D HA 0.324 4.963 4.640 -0.001 0.000 0.240 141 D C -0.072 176.242 176.300 0.023 0.000 1.169 141 D CA -0.084 53.933 54.000 0.027 0.000 0.906 141 D CB 1.425 42.234 40.800 0.016 0.000 1.187 141 D HN 0.240 nan 8.370 nan 0.000 0.435 142 T N -0.628 113.944 114.554 0.031 0.000 2.840 142 T HA 0.330 4.680 4.350 -0.001 0.000 0.317 142 T C -2.015 172.701 174.700 0.026 0.000 1.401 142 T CA -0.869 61.252 62.100 0.035 0.000 1.028 142 T CB 1.661 70.572 68.868 0.072 0.000 1.317 142 T HN 0.064 nan 8.240 nan 0.000 0.495 143 P HA 0.008 nan 4.420 nan 0.000 0.211 143 P C 1.189 178.501 177.300 0.019 0.000 1.179 143 P CA 0.973 64.084 63.100 0.017 0.000 0.910 143 P CB 0.204 31.913 31.700 0.016 0.000 0.785 144 K N -0.536 119.879 120.400 0.025 0.000 2.616 144 K HA 0.091 4.411 4.320 -0.001 0.000 0.192 144 K C 0.948 177.561 176.600 0.022 0.000 1.031 144 K CA 0.806 57.107 56.287 0.023 0.000 1.004 144 K CB -0.432 32.085 32.500 0.028 0.000 0.810 144 K HN 0.294 nan 8.250 nan 0.000 0.497 145 G N 0.239 109.054 108.800 0.025 0.000 2.295 145 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.155 145 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.155 145 G C -1.424 173.494 174.900 0.031 0.000 1.307 145 G CA -0.790 44.324 45.100 0.022 0.000 1.140 145 G HN 0.055 nan 8.290 nan 0.000 0.470 146 K N 1.271 121.690 120.400 0.032 0.000 2.752 146 K HA 0.279 4.599 4.320 -0.001 0.000 0.199 146 K C -0.628 176.007 176.600 0.059 0.000 1.069 146 K CA -0.456 55.858 56.287 0.045 0.000 1.033 146 K CB 1.068 33.584 32.500 0.028 0.000 1.229 146 K HN 0.401 nan 8.250 nan 0.000 0.572 147 K N 1.648 122.115 120.400 0.112 0.000 2.350 147 K HA 0.089 4.408 4.320 -0.001 0.000 0.279 147 K C -0.207 176.489 176.600 0.161 0.000 1.027 147 K CA 0.172 56.522 56.287 0.105 0.000 0.969 147 K CB 0.889 33.500 32.500 0.185 0.000 0.954 147 K HN 0.324 nan 8.250 nan 0.000 0.474 148 E N 2.447 122.627 120.200 -0.033 0.000 2.227 148 E HA 0.229 4.579 4.350 -0.001 0.000 0.282 148 E C -0.820 175.698 176.600 -0.136 0.000 1.015 148 E CA -0.314 56.087 56.400 0.002 0.000 0.823 148 E CB 0.674 30.348 29.700 -0.043 0.000 1.081 148 E HN 0.248 nan 8.360 nan 0.000 0.396 149 F N 1.316 121.244 119.950 -0.036 0.000 2.618 149 F HA 0.469 4.996 4.527 -0.001 0.000 0.332 149 F C 0.292 176.076 175.800 -0.027 0.000 1.061 149 F CA -0.981 57.003 58.000 -0.028 0.000 0.974 149 F CB 1.419 40.402 39.000 -0.029 0.000 1.310 149 F HN 0.234 nan 8.300 nan 0.000 0.491 150 R N 1.335 121.937 120.500 0.170 0.000 2.532 150 R HA 0.603 4.942 4.340 -0.001 0.000 0.297 150 R C -2.031 174.328 176.300 0.099 0.000 0.984 150 R CA -0.487 55.670 56.100 0.095 0.000 0.884 150 R CB 1.526 31.854 30.300 0.047 0.000 1.182 150 R HN 0.523 nan 8.270 nan 0.000 0.442 151 V N 4.055 124.013 119.914 0.073 0.000 2.599 151 V HA 0.077 4.197 4.120 -0.001 0.000 0.300 151 V C 0.178 176.297 176.094 0.042 0.000 1.034 151 V CA 0.126 62.458 62.300 0.054 0.000 1.115 151 V CB 1.319 33.173 31.823 0.051 0.000 0.934 151 V HN 0.586 nan 8.190 nan 0.000 0.485 152 V N 4.040 123.972 119.914 0.029 0.000 2.546 152 V HA 0.698 4.818 4.120 -0.001 0.000 0.260 152 V C 0.022 176.114 176.094 -0.003 0.000 0.933 152 V CA -0.010 62.303 62.300 0.022 0.000 0.994 152 V CB 0.206 32.052 31.823 0.039 0.000 1.160 152 V HN 1.430 nan 8.190 nan 0.000 0.523 153 A N 2.856 125.650 122.820 -0.043 0.000 2.430 153 A HA -0.022 4.297 4.320 -0.001 0.000 0.684 153 A C -0.626 176.815 177.584 -0.238 0.000 0.145 153 A CA -0.296 51.653 52.037 -0.145 0.000 0.049 153 A CB -1.057 17.880 19.000 -0.106 0.000 3.963 153 A HN 0.542 nan 8.150 nan 0.000 0.546 154 I N 4.418 124.813 120.570 -0.291 0.000 2.440 154 I HA 0.446 4.615 4.170 -0.001 0.000 0.294 154 I C 0.368 176.127 176.117 -0.597 0.000 0.995 154 I CA -0.245 60.850 61.300 -0.342 0.000 1.306 154 I CB 1.321 39.222 38.000 -0.164 0.000 1.407 154 I HN 0.685 nan 8.210 nan 0.000 0.501 155 H N 3.769 122.846 119.070 0.011 0.000 2.589 155 H HA 0.618 5.174 4.556 -0.001 0.000 0.335 155 H C 0.432 175.764 175.328 0.007 0.000 1.019 155 H CA -0.313 55.740 56.048 0.008 0.000 1.213 155 H CB 1.909 31.675 29.762 0.007 0.000 1.472 155 H HN 0.933 nan 8.280 nan 0.000 0.508 156 G N 0.000 108.855 108.800 0.091 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 156 G CA 0.000 45.130 45.100 0.049 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925