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 1aoi_1_E DATA FIRST_RESID 20 DATA SEQUENCE LATKAARKSA PATGGVKKPH RYRPGTVALR EIRRYQKSTE LLIRKLPFQR DATA SEQUENCE LVREIAQDFK TDLRFQSSAV MALQEASEAY LVALFEDTNL CAIHAKRVTI DATA SEQUENCE MPKDIQLARR IRGERA 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.870 176.870 -0.001 0.000 1.165 20 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 20 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 21 A N 0.691 123.510 122.820 -0.001 0.000 2.334 21 A HA 0.311 4.631 4.320 -0.000 0.000 0.184 21 A C 0.722 178.306 177.584 -0.001 0.000 1.594 21 A CA 0.433 52.470 52.037 -0.001 0.000 1.162 21 A CB 0.357 19.357 19.000 -0.001 0.000 1.426 21 A HN 0.560 nan 8.150 nan 0.000 0.494 22 T N 1.620 116.173 114.554 -0.001 0.000 2.623 22 T HA -0.008 4.342 4.350 -0.000 0.000 0.359 22 T C 1.210 175.909 174.700 -0.001 0.000 1.077 22 T CA 0.999 63.099 62.100 -0.001 0.000 1.075 22 T CB 0.303 69.171 68.868 -0.001 0.000 0.999 22 T HN 0.450 nan 8.240 nan 0.000 0.548 23 K N 0.952 121.351 120.400 -0.001 0.000 1.975 23 K HA -0.058 4.262 4.320 -0.000 0.000 0.230 23 K C 1.014 177.614 176.600 -0.001 0.000 1.044 23 K CA 1.651 57.938 56.287 -0.001 0.000 1.022 23 K CB -0.403 32.097 32.500 -0.001 0.000 0.739 23 K HN 0.708 nan 8.250 nan 0.000 0.446 24 A N -0.450 122.370 122.820 -0.001 0.000 2.260 24 A HA 0.638 4.957 4.320 -0.000 0.000 0.314 24 A C 0.118 177.701 177.584 -0.001 0.000 1.257 24 A CA 0.186 52.223 52.037 -0.001 0.000 0.871 24 A CB 1.091 20.091 19.000 -0.001 0.000 1.166 24 A HN 0.467 nan 8.150 nan 0.000 0.522 25 A N 2.654 125.473 122.820 -0.001 0.000 2.422 25 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 25 A C 0.648 178.232 177.584 -0.001 0.000 2.882 25 A CA -0.273 51.763 52.037 -0.001 0.000 1.556 25 A CB -0.758 18.241 19.000 -0.001 0.000 0.203 25 A HN 0.689 nan 8.150 nan 0.000 0.539 26 R N 1.764 122.263 120.500 -0.001 0.000 3.209 26 R HA -0.017 4.322 4.340 -0.000 0.000 0.307 26 R C -0.194 176.106 176.300 -0.001 0.000 0.723 26 R CA 0.844 56.943 56.100 -0.001 0.000 1.087 26 R CB -0.436 29.863 30.300 -0.001 0.000 0.904 26 R HN 0.441 nan 8.270 nan 0.000 0.383 27 K N 0.985 121.385 120.400 -0.001 0.000 3.585 27 K HA -0.229 4.091 4.320 -0.000 0.000 0.272 27 K C 0.055 176.655 176.600 -0.001 0.000 0.828 27 K CA 0.902 57.188 56.287 -0.001 0.000 0.631 27 K CB -0.650 31.849 32.500 -0.001 0.000 1.636 27 K HN 0.426 nan 8.250 nan 0.000 0.448 28 S N -0.138 115.561 115.700 -0.001 0.000 3.812 28 S HA 0.376 4.846 4.470 -0.000 0.000 0.195 28 S C 1.313 175.913 174.600 -0.001 0.000 1.460 28 S CA 0.105 58.304 58.200 -0.001 0.000 1.052 28 S CB 0.371 63.570 63.200 -0.001 0.000 1.385 28 S HN 0.447 nan 8.310 nan 0.000 0.490 29 A N 3.771 126.590 122.820 -0.001 0.000 1.930 29 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 29 A C -0.627 176.956 177.584 -0.002 0.000 1.175 29 A CA 0.568 52.605 52.037 -0.002 0.000 0.627 29 A CB -1.042 17.957 19.000 -0.002 0.000 0.815 29 A HN 0.686 nan 8.150 nan 0.000 0.443 30 P HA 0.476 nan 4.420 nan 0.000 0.219 30 P C 0.213 177.512 177.300 -0.002 0.000 1.832 30 P CA 0.628 63.727 63.100 -0.002 0.000 1.014 30 P CB 0.713 32.411 31.700 -0.002 0.000 1.939 31 A N 2.077 124.896 122.820 -0.002 0.000 1.909 31 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 31 A C 1.236 178.819 177.584 -0.002 0.000 1.273 31 A CA 0.853 52.888 52.037 -0.002 0.000 0.654 31 A CB -0.770 18.229 19.000 -0.002 0.000 0.945 31 A HN 0.402 nan 8.150 nan 0.000 0.471 32 T N -1.685 112.867 114.554 -0.002 0.000 3.364 32 T HA 0.474 4.824 4.350 -0.000 0.000 0.323 32 T C 0.794 175.493 174.700 -0.003 0.000 1.323 32 T CA 0.162 62.261 62.100 -0.003 0.000 1.073 32 T CB 0.585 69.451 68.868 -0.003 0.000 1.150 32 T HN 0.312 nan 8.240 nan 0.000 0.727 33 G N 1.133 109.932 108.800 -0.003 0.000 2.939 33 G HA2 0.276 4.236 3.960 -0.000 0.000 0.210 33 G HA3 0.276 4.236 3.960 -0.000 0.000 0.210 33 G C 1.261 176.159 174.900 -0.003 0.000 1.160 33 G CA -0.050 45.049 45.100 -0.003 0.000 0.770 33 G HN 0.753 nan 8.290 nan 0.000 0.543 34 G N 0.274 109.072 108.800 -0.003 0.000 2.650 34 G HA2 0.130 4.090 3.960 -0.000 0.000 0.214 34 G HA3 0.130 4.090 3.960 -0.000 0.000 0.214 34 G C 0.506 175.404 174.900 -0.003 0.000 1.136 34 G CA 0.165 45.264 45.100 -0.003 0.000 0.789 34 G HN 0.243 nan 8.290 nan 0.000 0.536 35 V N 2.486 122.398 119.914 -0.003 0.000 2.397 35 V HA 0.215 4.335 4.120 -0.000 0.000 0.262 35 V C 0.081 176.173 176.094 -0.003 0.000 1.047 35 V CA -0.637 61.661 62.300 -0.004 0.000 1.003 35 V CB 0.514 32.334 31.823 -0.004 0.000 1.037 35 V HN 0.052 nan 8.190 nan 0.000 0.480 36 K N 3.701 124.099 120.400 -0.002 0.000 2.098 36 K HA 0.423 4.743 4.320 -0.000 0.000 0.244 36 K C 0.684 177.285 176.600 0.000 0.000 1.014 36 K CA -0.675 55.612 56.287 -0.001 0.000 0.917 36 K CB 1.203 33.703 32.500 -0.000 0.000 1.072 36 K HN 0.377 nan 8.250 nan 0.000 0.477 37 K N 0.907 121.307 120.400 -0.000 0.000 1.993 37 K HA 0.027 4.346 4.320 -0.000 0.000 0.220 37 K C -0.887 175.717 176.600 0.007 0.000 1.028 37 K CA 0.925 57.212 56.287 0.001 0.000 0.994 37 K CB -1.396 31.103 32.500 -0.002 0.000 0.788 37 K HN 0.560 nan 8.250 nan 0.000 0.445 38 P HA 0.320 nan 4.420 nan 0.000 0.351 38 P C -1.358 175.978 177.300 0.060 0.000 1.234 38 P CA -0.415 62.700 63.100 0.024 0.000 0.783 38 P CB 0.766 32.472 31.700 0.010 0.000 1.618 39 H N -0.229 118.796 119.070 -0.075 0.000 3.038 39 H HA 0.493 5.049 4.556 -0.000 0.000 0.362 39 H C -1.186 174.052 175.328 -0.150 0.000 1.167 39 H CA -0.497 55.475 56.048 -0.127 0.000 1.197 39 H CB 1.895 31.564 29.762 -0.155 0.000 1.840 39 H HN 0.278 nan 8.280 nan 0.000 0.540 40 R N 3.561 123.552 120.500 -0.848 0.000 2.584 40 R HA 0.187 4.527 4.340 -0.000 0.000 0.276 40 R C -1.493 174.436 176.300 -0.619 0.000 1.046 40 R CA -0.812 54.958 56.100 -0.550 0.000 0.906 40 R CB 1.851 32.007 30.300 -0.239 0.000 1.215 40 R HN 0.405 nan 8.270 nan 0.000 0.449 41 Y N 1.917 122.098 120.300 -0.198 0.000 2.304 41 Y HA 0.277 4.827 4.550 -0.000 0.000 0.328 41 Y C 0.991 176.846 175.900 -0.075 0.000 1.123 41 Y CA -0.198 57.840 58.100 -0.104 0.000 1.218 41 Y CB 0.785 39.238 38.460 -0.011 0.000 1.207 41 Y HN 0.214 nan 8.280 nan 0.000 0.495 42 R N 4.867 125.431 120.500 0.106 0.000 2.590 42 R HA 0.116 4.456 4.340 -0.000 0.000 0.274 42 R C -2.277 174.054 176.300 0.052 0.000 1.061 42 R CA -1.586 54.542 56.100 0.047 0.000 1.081 42 R CB -0.154 30.165 30.300 0.032 0.000 0.984 42 R HN 0.430 nan 8.270 nan 0.000 0.448 43 P HA -0.114 nan 4.420 nan 0.000 0.260 43 P C 0.473 177.783 177.300 0.016 0.000 1.185 43 P CA 0.933 64.046 63.100 0.022 0.000 0.763 43 P CB 0.687 32.394 31.700 0.011 0.000 0.776 44 G N 2.909 111.716 108.800 0.011 0.000 2.278 44 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.210 44 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.210 44 G C 1.110 176.003 174.900 -0.011 0.000 1.000 44 G CA 0.346 45.445 45.100 -0.001 0.000 0.635 44 G HN 0.437 nan 8.290 nan 0.000 0.495 45 T N 1.274 115.824 114.554 -0.007 0.000 2.737 45 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 45 T C 2.495 177.132 174.700 -0.105 0.000 1.038 45 T CA 2.014 64.088 62.100 -0.043 0.000 1.144 45 T CB -0.281 68.580 68.868 -0.011 0.000 0.866 45 T HN 0.339 nan 8.240 nan 0.000 0.434 46 V N 1.927 121.782 119.914 -0.099 0.000 2.358 46 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 46 V C 2.955 179.012 176.094 -0.062 0.000 1.047 46 V CA 1.494 63.727 62.300 -0.112 0.000 1.035 46 V CB -1.339 30.450 31.823 -0.056 0.000 0.658 46 V HN 0.520 nan 8.190 nan 0.000 0.452 47 A N -0.159 122.640 122.820 -0.034 0.000 1.948 47 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 47 A C 2.239 179.810 177.584 -0.022 0.000 1.177 47 A CA 1.974 53.999 52.037 -0.020 0.000 0.636 47 A CB -0.523 18.466 19.000 -0.018 0.000 0.815 47 A HN 0.521 nan 8.150 nan 0.000 0.449 48 L N -1.697 119.505 121.223 -0.035 0.000 2.095 48 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 48 L C 2.779 179.619 176.870 -0.049 0.000 1.080 48 L CA 1.053 55.872 54.840 -0.035 0.000 0.759 48 L CB -0.406 41.631 42.059 -0.037 0.000 0.914 48 L HN 0.365 nan 8.230 nan 0.000 0.439 49 R N 0.407 120.860 120.500 -0.078 0.000 2.083 49 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 49 R C 2.125 178.370 176.300 -0.092 0.000 1.137 49 R CA 1.895 57.933 56.100 -0.102 0.000 0.951 49 R CB -0.137 30.074 30.300 -0.147 0.000 0.851 49 R HN 0.450 nan 8.270 nan 0.000 0.434 50 E N 0.028 120.195 120.200 -0.055 0.000 2.077 50 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 50 E C 2.096 178.725 176.600 0.050 0.000 0.989 50 E CA 1.331 57.727 56.400 -0.007 0.000 0.800 50 E CB -0.115 29.648 29.700 0.105 0.000 0.746 50 E HN 0.376 nan 8.360 nan 0.000 0.452 51 I N 0.897 121.492 120.570 0.040 0.000 2.127 51 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 51 I C 2.530 178.657 176.117 0.016 0.000 1.075 51 I CA 1.277 62.606 61.300 0.049 0.000 1.334 51 I CB -0.289 37.719 38.000 0.014 0.000 1.040 51 I HN 0.043 nan 8.210 nan 0.000 0.405 52 R N 0.186 120.671 120.500 -0.026 0.000 2.091 52 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 52 R C 2.449 178.701 176.300 -0.080 0.000 1.136 52 R CA 1.536 57.609 56.100 -0.045 0.000 0.959 52 R CB -0.483 29.783 30.300 -0.056 0.000 0.856 52 R HN 0.376 nan 8.270 nan 0.000 0.437 53 R N 0.221 120.631 120.500 -0.150 0.000 2.070 53 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 53 R C 1.815 177.926 176.300 -0.315 0.000 1.138 53 R CA 1.768 57.695 56.100 -0.289 0.000 0.936 53 R CB -0.301 29.712 30.300 -0.479 0.000 0.839 53 R HN 0.211 nan 8.270 nan 0.000 0.429 54 Y N 0.925 121.208 120.300 -0.029 0.000 2.373 54 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 54 Y C 2.385 178.273 175.900 -0.020 0.000 1.129 54 Y CA 0.996 59.081 58.100 -0.025 0.000 1.226 54 Y CB -0.153 38.288 38.460 -0.030 0.000 1.000 54 Y HN 0.221 nan 8.280 nan 0.000 0.549 55 Q N 0.017 119.872 119.800 0.091 0.000 2.291 55 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 55 Q C 1.862 177.877 176.000 0.025 0.000 0.970 55 Q CA 0.979 56.813 55.803 0.053 0.000 0.876 55 Q CB -0.035 28.722 28.738 0.031 0.000 0.935 55 Q HN 0.490 nan 8.270 nan 0.000 0.455 56 K N 0.469 120.867 120.400 -0.003 0.000 2.116 56 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 56 K C 1.314 177.912 176.600 -0.004 0.000 1.052 56 K CA 0.665 56.942 56.287 -0.016 0.000 0.952 56 K CB 0.230 32.703 32.500 -0.044 0.000 0.729 56 K HN 0.118 nan 8.250 nan 0.000 0.446 57 S N -0.175 115.529 115.700 0.007 0.000 2.686 57 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 57 S C 0.903 175.533 174.600 0.049 0.000 1.194 57 S CA -0.181 58.035 58.200 0.027 0.000 0.990 57 S CB 1.434 64.654 63.200 0.033 0.000 1.029 57 S HN 0.254 nan 8.310 nan 0.000 0.560 58 T N -3.571 111.009 114.554 0.043 0.000 3.130 58 T HA 0.225 4.575 4.350 -0.000 0.000 0.288 58 T C 0.139 174.857 174.700 0.030 0.000 0.936 58 T CA -0.184 61.937 62.100 0.034 0.000 0.897 58 T CB -0.746 68.133 68.868 0.019 0.000 1.178 58 T HN 0.830 nan 8.240 nan 0.000 0.543 59 E N 2.117 122.341 120.200 0.041 0.000 2.459 59 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 59 E C -0.244 176.367 176.600 0.018 0.000 1.055 59 E CA -0.392 56.027 56.400 0.032 0.000 0.957 59 E CB 0.497 30.231 29.700 0.057 0.000 0.952 59 E HN 0.383 nan 8.360 nan 0.000 0.448 60 L N 1.836 123.051 121.223 -0.012 0.000 2.466 60 L HA 0.086 4.426 4.340 -0.000 0.000 0.257 60 L C 1.028 177.871 176.870 -0.044 0.000 1.189 60 L CA -0.375 54.437 54.840 -0.046 0.000 0.813 60 L CB 0.322 42.326 42.059 -0.091 0.000 1.118 60 L HN 0.636 nan 8.230 nan 0.000 0.471 61 L N 1.754 122.932 121.223 -0.076 0.000 2.766 61 L HA 0.341 4.681 4.340 -0.000 0.000 0.242 61 L C 0.119 176.945 176.870 -0.075 0.000 1.136 61 L CA 0.029 54.810 54.840 -0.099 0.000 0.933 61 L CB 0.385 42.334 42.059 -0.183 0.000 1.241 61 L HN 0.423 nan 8.230 nan 0.000 0.522 62 I N 0.223 120.755 120.570 -0.063 0.000 2.392 62 I HA 0.230 4.400 4.170 -0.000 0.000 0.295 62 I C 0.486 176.601 176.117 -0.003 0.000 0.985 62 I CA -0.541 60.750 61.300 -0.015 0.000 1.221 62 I CB 1.451 39.461 38.000 0.018 0.000 1.366 62 I HN 0.009 nan 8.210 nan 0.000 0.467 63 R N 4.843 125.361 120.500 0.029 0.000 2.480 63 R HA -0.024 4.316 4.340 -0.000 0.000 0.303 63 R C 1.032 177.369 176.300 0.061 0.000 0.985 63 R CA 0.222 56.343 56.100 0.034 0.000 1.051 63 R CB 0.352 30.673 30.300 0.035 0.000 0.935 63 R HN 0.513 nan 8.270 nan 0.000 0.410 64 K N 1.939 122.362 120.400 0.039 0.000 2.044 64 K HA -0.252 4.067 4.320 -0.000 0.000 0.210 64 K C 1.781 178.440 176.600 0.098 0.000 1.049 64 K CA 1.583 57.905 56.287 0.058 0.000 0.927 64 K CB -0.187 32.328 32.500 0.025 0.000 0.713 64 K HN 0.377 nan 8.250 nan 0.000 0.443 65 L N 1.245 122.504 121.223 0.061 0.000 1.994 65 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 65 L C -1.255 175.645 176.870 0.050 0.000 1.071 65 L CA 1.805 56.672 54.840 0.046 0.000 0.745 65 L CB -1.185 40.888 42.059 0.024 0.000 0.892 65 L HN 0.026 nan 8.230 nan 0.000 0.431 66 P HA -0.246 nan 4.420 nan 0.000 0.216 66 P C 1.736 179.063 177.300 0.046 0.000 1.154 66 P CA 1.723 64.848 63.100 0.042 0.000 0.865 66 P CB -0.285 31.446 31.700 0.052 0.000 0.789 67 F N 0.456 120.388 119.950 -0.030 0.000 2.075 67 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 67 F C 2.570 178.331 175.800 -0.065 0.000 1.113 67 F CA 1.685 59.663 58.000 -0.036 0.000 1.218 67 F CB -0.822 38.164 39.000 -0.024 0.000 0.984 67 F HN -0.144 nan 8.300 nan 0.000 0.472 68 Q N 0.217 120.078 119.800 0.101 0.000 2.152 68 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 68 Q C 2.437 178.311 176.000 -0.210 0.000 0.985 68 Q CA 1.972 57.739 55.803 -0.060 0.000 0.863 68 Q CB -0.225 28.508 28.738 -0.007 0.000 0.904 68 Q HN 0.417 nan 8.270 nan 0.000 0.422 69 R N -0.316 120.095 120.500 -0.148 0.000 2.075 69 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 69 R C 2.410 178.594 176.300 -0.193 0.000 1.126 69 R CA 1.247 57.260 56.100 -0.146 0.000 0.963 69 R CB -0.329 29.921 30.300 -0.084 0.000 0.858 69 R HN 0.300 nan 8.270 nan 0.000 0.435 70 L N 0.703 121.782 121.223 -0.240 0.000 2.012 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 70 L C 2.068 178.750 176.870 -0.313 0.000 1.073 70 L CA 1.601 56.285 54.840 -0.260 0.000 0.748 70 L CB -0.479 41.393 42.059 -0.312 0.000 0.891 70 L HN -0.077 nan 8.230 nan 0.000 0.431 71 V N 0.121 119.749 119.914 -0.476 0.000 2.255 71 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 71 V C 2.749 178.654 176.094 -0.316 0.000 1.051 71 V CA 2.367 64.414 62.300 -0.421 0.000 1.018 71 V CB -0.658 30.861 31.823 -0.507 0.000 0.641 71 V HN 0.481 nan 8.190 nan 0.000 0.445 72 R N -0.389 119.878 120.500 -0.387 0.000 2.105 72 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 72 R C 2.383 178.625 176.300 -0.098 0.000 1.135 72 R CA 1.930 57.864 56.100 -0.277 0.000 0.967 72 R CB -0.382 29.769 30.300 -0.249 0.000 0.861 72 R HN 0.713 nan 8.270 nan 0.000 0.442 73 E N 1.105 121.242 120.200 -0.105 0.000 2.031 73 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 73 E C 1.965 178.554 176.600 -0.018 0.000 0.994 73 E CA 1.309 57.677 56.400 -0.053 0.000 0.800 73 E CB -0.075 29.585 29.700 -0.066 0.000 0.752 73 E HN 0.269 nan 8.360 nan 0.000 0.447 74 I N 1.266 121.814 120.570 -0.036 0.000 2.127 74 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 74 I C 2.720 178.886 176.117 0.082 0.000 1.075 74 I CA 1.250 62.551 61.300 0.003 0.000 1.334 74 I CB -0.508 37.472 38.000 -0.033 0.000 1.040 74 I HN 0.240 nan 8.210 nan 0.000 0.405 75 A N 0.097 122.993 122.820 0.127 0.000 1.873 75 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 75 A C 2.334 180.041 177.584 0.205 0.000 1.193 75 A CA 2.257 54.445 52.037 0.253 0.000 0.629 75 A CB -0.958 18.318 19.000 0.460 0.000 0.826 75 A HN 0.574 nan 8.150 nan 0.000 0.447 76 Q N -0.845 119.040 119.800 0.141 0.000 2.181 76 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 76 Q C 0.665 176.711 176.000 0.076 0.000 0.980 76 Q CA 1.705 57.563 55.803 0.091 0.000 0.862 76 Q CB -0.186 28.587 28.738 0.057 0.000 0.905 76 Q HN 0.592 nan 8.270 nan 0.000 0.429 77 D N -0.638 119.816 120.400 0.090 0.000 2.363 77 D HA -0.052 4.588 4.640 -0.000 0.000 0.226 77 D C 0.876 177.274 176.300 0.163 0.000 1.020 77 D CA 0.299 54.352 54.000 0.089 0.000 0.892 77 D CB 0.148 40.984 40.800 0.059 0.000 0.900 77 D HN 0.275 nan 8.370 nan 0.000 0.531 78 F N 0.605 120.561 119.950 0.011 0.000 2.553 78 F HA 0.274 4.801 4.527 -0.000 0.000 0.282 78 F C 0.298 176.100 175.800 0.004 0.000 1.089 78 F CA 0.479 58.482 58.000 0.005 0.000 1.411 78 F CB 0.644 39.648 39.000 0.007 0.000 1.125 78 F HN -0.393 nan 8.300 nan 0.000 0.610 79 K N 1.110 121.438 120.400 -0.120 0.000 2.565 79 K HA 0.240 4.560 4.320 -0.000 0.000 0.251 79 K C -0.748 175.812 176.600 -0.067 0.000 0.956 79 K CA -0.132 56.024 56.287 -0.219 0.000 0.809 79 K CB 1.664 33.934 32.500 -0.384 0.000 1.267 79 K HN 0.199 nan 8.250 nan 0.000 0.438 80 T N -0.536 113.983 114.554 -0.057 0.000 2.788 80 T HA 0.238 4.588 4.350 -0.000 0.000 0.280 80 T C -0.197 174.493 174.700 -0.017 0.000 0.984 80 T CA -0.388 61.701 62.100 -0.018 0.000 0.972 80 T CB 0.308 69.165 68.868 -0.018 0.000 1.039 80 T HN 0.635 nan 8.240 nan 0.000 0.530 81 D N 0.410 120.811 120.400 0.003 0.000 2.904 81 D HA -0.137 4.503 4.640 -0.000 0.000 0.231 81 D C -0.821 175.482 176.300 0.005 0.000 1.185 81 D CA 0.449 54.452 54.000 0.005 0.000 0.783 81 D CB -1.026 39.768 40.800 -0.011 0.000 0.961 81 D HN 0.465 nan 8.370 nan 0.000 0.409 82 L N 0.300 121.548 121.223 0.041 0.000 2.370 82 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 82 L C 0.780 177.716 176.870 0.111 0.000 1.002 82 L CA -0.852 54.011 54.840 0.038 0.000 0.818 82 L CB 2.133 44.220 42.059 0.047 0.000 1.325 82 L HN -0.089 nan 8.230 nan 0.000 0.418 83 R N 1.360 121.889 120.500 0.048 0.000 2.828 83 R HA 0.702 5.042 4.340 -0.000 0.000 0.264 83 R C -1.683 174.687 176.300 0.116 0.000 1.022 83 R CA -0.730 55.448 56.100 0.130 0.000 1.021 83 R CB 2.064 32.399 30.300 0.059 0.000 1.163 83 R HN 0.270 nan 8.270 nan 0.000 0.494 84 F N 0.493 120.452 119.950 0.015 0.000 2.573 84 F HA 0.226 4.753 4.527 -0.000 0.000 0.316 84 F C 0.004 175.819 175.800 0.024 0.000 1.148 84 F CA -0.744 57.269 58.000 0.022 0.000 0.940 84 F CB 2.095 41.111 39.000 0.026 0.000 1.214 84 F HN 0.230 nan 8.300 nan 0.000 0.448 85 Q N 1.256 121.169 119.800 0.188 0.000 2.395 85 Q HA 0.096 4.436 4.340 -0.000 0.000 0.271 85 Q C 1.279 177.369 176.000 0.149 0.000 1.026 85 Q CA 0.522 56.400 55.803 0.126 0.000 0.900 85 Q CB 1.095 29.881 28.738 0.080 0.000 1.266 85 Q HN 0.882 nan 8.270 nan 0.000 0.430 86 S N 0.555 116.316 115.700 0.102 0.000 2.383 86 S HA -0.213 4.256 4.470 -0.000 0.000 0.229 86 S C 1.896 176.551 174.600 0.093 0.000 1.030 86 S CA 1.654 59.906 58.200 0.088 0.000 1.002 86 S CB -0.339 62.896 63.200 0.059 0.000 0.829 86 S HN 0.715 nan 8.310 nan 0.000 0.467 87 S N 2.061 117.811 115.700 0.083 0.000 2.428 87 S HA 0.261 4.731 4.470 -0.000 0.000 0.230 87 S C 2.051 176.711 174.600 0.101 0.000 1.014 87 S CA 0.619 58.864 58.200 0.075 0.000 0.957 87 S CB -0.788 62.444 63.200 0.053 0.000 0.784 87 S HN 0.812 nan 8.310 nan 0.000 0.499 88 A N 1.789 124.692 122.820 0.138 0.000 1.902 88 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 88 A C 2.378 180.098 177.584 0.227 0.000 1.181 88 A CA 1.736 53.879 52.037 0.176 0.000 0.623 88 A CB -1.119 18.013 19.000 0.220 0.000 0.818 88 A HN 0.484 nan 8.150 nan 0.000 0.443 89 V N -0.205 119.851 119.914 0.237 0.000 2.358 89 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 89 V C 2.605 178.809 176.094 0.185 0.000 1.047 89 V CA 2.149 64.580 62.300 0.218 0.000 1.035 89 V CB -0.842 31.062 31.823 0.136 0.000 0.658 89 V HN 0.549 nan 8.190 nan 0.000 0.452 90 M N 0.091 119.753 119.600 0.105 0.000 2.080 90 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 90 M C 2.463 178.780 176.300 0.028 0.000 1.068 90 M CA 2.182 57.503 55.300 0.035 0.000 1.109 90 M CB -0.624 31.991 32.600 0.025 0.000 1.342 90 M HN 0.420 nan 8.290 nan 0.000 0.405 91 A N 0.653 123.512 122.820 0.065 0.000 1.892 91 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 91 A C 2.077 179.706 177.584 0.074 0.000 1.188 91 A CA 1.681 53.754 52.037 0.060 0.000 0.631 91 A CB -1.068 17.974 19.000 0.071 0.000 0.822 91 A HN 0.464 nan 8.150 nan 0.000 0.447 92 L N -1.211 120.097 121.223 0.141 0.000 2.046 92 L HA -0.254 4.085 4.340 -0.000 0.000 0.208 92 L C 2.900 179.860 176.870 0.151 0.000 1.077 92 L CA 1.879 56.843 54.840 0.206 0.000 0.747 92 L CB -0.534 41.728 42.059 0.339 0.000 0.896 92 L HN 0.529 nan 8.230 nan 0.000 0.432 93 Q N -0.317 119.442 119.800 -0.068 0.000 2.050 93 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 93 Q C 2.237 178.073 176.000 -0.272 0.000 0.980 93 Q CA 1.427 56.865 55.803 -0.608 0.000 0.840 93 Q CB 0.113 28.346 28.738 -0.842 0.000 0.898 93 Q HN 0.388 nan 8.270 nan 0.000 0.424 94 E N 0.063 120.184 120.200 -0.132 0.000 2.049 94 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 94 E C 1.856 178.447 176.600 -0.015 0.000 1.007 94 E CA 1.361 57.724 56.400 -0.062 0.000 0.809 94 E CB -0.337 29.348 29.700 -0.026 0.000 0.749 94 E HN 0.449 nan 8.360 nan 0.000 0.450 95 A N 0.947 123.775 122.820 0.015 0.000 1.933 95 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 95 A C 2.518 180.151 177.584 0.081 0.000 1.175 95 A CA 1.766 53.832 52.037 0.048 0.000 0.628 95 A CB -0.456 18.572 19.000 0.047 0.000 0.814 95 A HN 0.176 nan 8.150 nan 0.000 0.444 96 S N -0.055 115.690 115.700 0.075 0.000 2.348 96 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 96 S C 1.872 176.560 174.600 0.147 0.000 1.033 96 S CA 1.612 59.891 58.200 0.132 0.000 1.010 96 S CB -0.341 62.986 63.200 0.211 0.000 0.891 96 S HN 0.723 nan 8.310 nan 0.000 0.442 97 E N 1.354 121.583 120.200 0.047 0.000 2.107 97 E HA -0.014 4.335 4.350 -0.000 0.000 0.191 97 E C 2.393 179.032 176.600 0.065 0.000 0.982 97 E CA 0.836 57.264 56.400 0.047 0.000 0.809 97 E CB -0.274 29.412 29.700 -0.023 0.000 0.756 97 E HN 0.488 nan 8.360 nan 0.000 0.459 98 A N 1.359 124.215 122.820 0.060 0.000 1.908 98 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 98 A C 2.077 179.701 177.584 0.068 0.000 1.181 98 A CA 1.579 53.650 52.037 0.056 0.000 0.627 98 A CB -0.812 18.221 19.000 0.054 0.000 0.818 98 A HN 0.422 nan 8.150 nan 0.000 0.445 99 Y N 0.255 120.549 120.300 -0.010 0.000 2.133 99 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 99 Y C 1.977 177.843 175.900 -0.057 0.000 1.134 99 Y CA 1.872 59.956 58.100 -0.027 0.000 1.133 99 Y CB -0.367 38.080 38.460 -0.023 0.000 0.987 99 Y HN 0.193 nan 8.280 nan 0.000 0.502 100 L N -0.863 120.314 121.223 -0.078 0.000 2.083 100 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 100 L C 2.371 179.137 176.870 -0.173 0.000 1.083 100 L CA 1.182 55.888 54.840 -0.223 0.000 0.752 100 L CB -0.661 41.425 42.059 0.044 0.000 0.899 100 L HN 0.187 nan 8.230 nan 0.000 0.433 101 V N -0.045 119.881 119.914 0.020 0.000 2.295 101 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 101 V C 2.728 178.836 176.094 0.024 0.000 1.049 101 V CA 1.886 64.258 62.300 0.119 0.000 1.024 101 V CB -0.859 31.008 31.823 0.074 0.000 0.648 101 V HN 0.495 nan 8.190 nan 0.000 0.447 102 A N -0.381 122.387 122.820 -0.087 0.000 1.902 102 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 102 A C 2.161 179.628 177.584 -0.195 0.000 1.181 102 A CA 1.980 53.949 52.037 -0.113 0.000 0.623 102 A CB -0.621 18.307 19.000 -0.120 0.000 0.818 102 A HN 0.431 nan 8.150 nan 0.000 0.443 103 L N -1.282 119.699 121.223 -0.404 0.000 2.013 103 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 103 L C 2.193 178.872 176.870 -0.319 0.000 1.073 103 L CA 1.985 56.535 54.840 -0.484 0.000 0.753 103 L CB -0.821 40.769 42.059 -0.782 0.000 0.890 103 L HN 0.382 nan 8.230 nan 0.000 0.432 104 F N 0.243 120.116 119.950 -0.129 0.000 2.171 104 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 104 F C 2.420 178.184 175.800 -0.060 0.000 1.090 104 F CA 1.463 59.416 58.000 -0.078 0.000 1.293 104 F CB -0.819 38.142 39.000 -0.064 0.000 1.013 104 F HN 0.238 nan 8.300 nan 0.000 0.486 105 E N 0.092 120.355 120.200 0.106 0.000 2.058 105 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 105 E C 1.747 178.361 176.600 0.025 0.000 0.997 105 E CA 1.578 58.009 56.400 0.052 0.000 0.801 105 E CB -0.377 29.335 29.700 0.019 0.000 0.746 105 E HN 0.380 nan 8.360 nan 0.000 0.450 106 D N 0.373 120.765 120.400 -0.014 0.000 2.084 106 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 106 D C 2.082 178.377 176.300 -0.008 0.000 0.990 106 D CA 1.393 55.377 54.000 -0.028 0.000 0.826 106 D CB -0.704 40.057 40.800 -0.065 0.000 0.971 106 D HN 0.065 nan 8.370 nan 0.000 0.453 107 T N 1.053 115.606 114.554 -0.001 0.000 2.653 107 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 107 T C 1.723 176.459 174.700 0.059 0.000 1.035 107 T CA 1.652 63.773 62.100 0.034 0.000 1.154 107 T CB -0.435 68.485 68.868 0.086 0.000 0.862 107 T HN 0.082 nan 8.240 nan 0.000 0.441 108 N N 0.920 119.666 118.700 0.076 0.000 2.036 108 N HA -0.057 4.683 4.740 -0.000 0.000 0.195 108 N C 1.784 177.323 175.510 0.048 0.000 1.037 108 N CA 1.342 54.429 53.050 0.061 0.000 0.855 108 N CB -0.602 37.919 38.487 0.056 0.000 1.033 108 N HN 0.348 nan 8.380 nan 0.000 0.423 109 L N -0.317 120.928 121.223 0.038 0.000 2.042 109 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 109 L C 2.510 179.413 176.870 0.055 0.000 1.076 109 L CA 1.152 56.015 54.840 0.038 0.000 0.749 109 L CB -0.679 41.390 42.059 0.016 0.000 0.893 109 L HN 0.355 nan 8.230 nan 0.000 0.432 110 C N -0.290 119.032 119.300 0.036 0.000 2.413 110 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 110 C C 3.158 178.206 174.990 0.096 0.000 1.228 110 C CA 0.701 59.749 59.018 0.050 0.000 1.731 110 C CB -1.138 26.613 27.740 0.018 0.000 2.042 110 C HN 0.645 nan 8.230 nan 0.000 0.468 111 A N 0.580 123.441 122.820 0.069 0.000 1.892 111 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 111 A C 2.019 179.641 177.584 0.063 0.000 1.188 111 A CA 2.036 54.110 52.037 0.060 0.000 0.631 111 A CB -0.744 18.284 19.000 0.047 0.000 0.822 111 A HN 0.629 nan 8.150 nan 0.000 0.447 112 I N -1.382 119.227 120.570 0.065 0.000 2.335 112 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 112 I C 2.530 178.687 176.117 0.067 0.000 1.129 112 I CA 1.581 62.914 61.300 0.054 0.000 1.402 112 I CB -0.529 37.501 38.000 0.050 0.000 1.069 112 I HN 0.541 nan 8.210 nan 0.000 0.424 113 H N 1.230 120.303 119.070 0.006 0.000 2.387 113 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 113 H C 2.015 177.346 175.328 0.004 0.000 1.090 113 H CA 1.481 57.531 56.048 0.004 0.000 1.332 113 H CB 0.343 30.108 29.762 0.004 0.000 1.386 113 H HN 0.346 nan 8.280 nan 0.000 0.516 114 A N 0.730 123.573 122.820 0.038 0.000 2.259 114 A HA 0.045 4.365 4.320 -0.000 0.000 0.208 114 A C 0.908 178.474 177.584 -0.030 0.000 1.201 114 A CA 0.374 52.407 52.037 -0.006 0.000 0.824 114 A CB -0.244 18.780 19.000 0.040 0.000 0.838 114 A HN 0.527 nan 8.150 nan 0.000 0.485 115 K N -1.170 119.207 120.400 -0.039 0.000 3.129 115 K HA -0.190 4.130 4.320 -0.000 0.000 0.273 115 K C 0.034 176.628 176.600 -0.010 0.000 1.123 115 K CA 1.020 57.288 56.287 -0.031 0.000 0.800 115 K CB -1.295 31.177 32.500 -0.045 0.000 1.238 115 K HN 0.662 nan 8.250 nan 0.000 0.492 116 R N -0.741 119.761 120.500 0.004 0.000 2.893 116 R HA 0.548 4.888 4.340 -0.000 0.000 0.245 116 R C 1.030 177.337 176.300 0.012 0.000 1.192 116 R CA -0.730 55.376 56.100 0.009 0.000 1.077 116 R CB 1.216 31.525 30.300 0.015 0.000 1.253 116 R HN -0.038 nan 8.270 nan 0.000 0.505 117 V N -0.574 119.347 119.914 0.011 0.000 3.408 117 V HA 0.055 4.175 4.120 -0.000 0.000 0.263 117 V C -0.038 176.062 176.094 0.009 0.000 1.503 117 V CA 0.476 62.781 62.300 0.009 0.000 1.046 117 V CB 1.504 33.329 31.823 0.004 0.000 0.851 117 V HN 0.730 nan 8.190 nan 0.000 0.435 118 T N 4.733 119.293 114.554 0.011 0.000 2.727 118 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 118 T C 0.141 174.854 174.700 0.022 0.000 0.942 118 T CA 0.019 62.125 62.100 0.011 0.000 0.997 118 T CB 0.523 69.397 68.868 0.009 0.000 0.917 118 T HN 0.410 nan 8.240 nan 0.000 0.487 119 I N 1.865 122.451 120.570 0.027 0.000 2.692 119 I HA 0.445 4.615 4.170 -0.000 0.000 0.284 119 I C -0.148 175.998 176.117 0.049 0.000 1.159 119 I CA -0.243 61.087 61.300 0.049 0.000 1.423 119 I CB 0.334 38.383 38.000 0.081 0.000 1.380 119 I HN 0.482 nan 8.210 nan 0.000 0.580 120 M N 4.970 124.601 119.600 0.051 0.000 2.658 120 M HA 0.409 4.889 4.480 -0.000 0.000 0.295 120 M C -2.092 174.237 176.300 0.048 0.000 1.248 120 M CA -1.582 53.745 55.300 0.044 0.000 0.843 120 M CB 1.710 34.329 32.600 0.033 0.000 1.749 120 M HN 0.223 nan 8.290 nan 0.000 0.464 121 P HA -0.184 nan 4.420 nan 0.000 0.216 121 P C 1.152 178.466 177.300 0.024 0.000 1.153 121 P CA 1.468 64.589 63.100 0.034 0.000 0.858 121 P CB 0.064 31.781 31.700 0.029 0.000 0.789 122 K N -0.190 120.224 120.400 0.024 0.000 2.059 122 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 122 K C 1.606 178.218 176.600 0.019 0.000 1.050 122 K CA 2.066 58.365 56.287 0.020 0.000 0.927 122 K CB -0.504 32.010 32.500 0.023 0.000 0.714 122 K HN 0.156 nan 8.250 nan 0.000 0.447 123 D N 0.464 120.880 120.400 0.026 0.000 2.097 123 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 123 D C 2.112 178.416 176.300 0.008 0.000 0.984 123 D CA 1.250 55.264 54.000 0.024 0.000 0.826 123 D CB -0.189 40.635 40.800 0.039 0.000 0.973 123 D HN 0.289 nan 8.370 nan 0.000 0.460 124 I N 1.275 121.851 120.570 0.009 0.000 2.151 124 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 124 I C 2.531 178.632 176.117 -0.027 0.000 1.080 124 I CA 1.438 62.725 61.300 -0.023 0.000 1.339 124 I CB -0.342 37.646 38.000 -0.019 0.000 1.039 124 I HN 0.007 nan 8.210 nan 0.000 0.409 125 Q N 0.002 119.796 119.800 -0.010 0.000 2.170 125 Q HA -0.219 4.121 4.340 -0.000 0.000 0.203 125 Q C 2.208 178.202 176.000 -0.011 0.000 0.976 125 Q CA 1.288 57.086 55.803 -0.008 0.000 0.858 125 Q CB -0.175 28.563 28.738 -0.000 0.000 0.907 125 Q HN 0.411 nan 8.270 nan 0.000 0.433 126 L N 0.388 121.605 121.223 -0.011 0.000 2.072 126 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 126 L C 2.114 178.966 176.870 -0.029 0.000 1.079 126 L CA 1.771 56.601 54.840 -0.017 0.000 0.752 126 L CB -0.718 41.334 42.059 -0.013 0.000 0.906 126 L HN 0.110 nan 8.230 nan 0.000 0.436 127 A N 0.143 122.943 122.820 -0.034 0.000 1.865 127 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 127 A C 2.385 179.944 177.584 -0.042 0.000 1.191 127 A CA 2.037 54.046 52.037 -0.047 0.000 0.623 127 A CB -0.610 18.352 19.000 -0.064 0.000 0.826 127 A HN 0.522 nan 8.150 nan 0.000 0.444 128 R N -1.027 119.451 120.500 -0.036 0.000 2.081 128 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 128 R C 2.435 178.728 176.300 -0.011 0.000 1.131 128 R CA 1.482 57.572 56.100 -0.017 0.000 0.960 128 R CB -0.428 29.869 30.300 -0.005 0.000 0.856 128 R HN 0.575 nan 8.270 nan 0.000 0.436 129 R N 1.518 122.010 120.500 -0.014 0.000 2.094 129 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 129 R C 2.172 178.463 176.300 -0.015 0.000 1.137 129 R CA 1.590 57.683 56.100 -0.012 0.000 0.943 129 R CB -0.484 29.809 30.300 -0.012 0.000 0.850 129 R HN 0.180 nan 8.270 nan 0.000 0.433 130 I N 0.124 120.680 120.570 -0.022 0.000 2.226 130 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 130 I C 2.458 178.563 176.117 -0.020 0.000 1.100 130 I CA 1.430 62.715 61.300 -0.025 0.000 1.374 130 I CB -0.274 37.703 38.000 -0.038 0.000 1.057 130 I HN 0.193 nan 8.210 nan 0.000 0.413 131 R N 0.818 121.307 120.500 -0.018 0.000 2.159 131 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 131 R C 1.089 177.389 176.300 -0.001 0.000 1.131 131 R CA 0.929 57.023 56.100 -0.010 0.000 0.982 131 R CB -0.293 30.003 30.300 -0.007 0.000 0.868 131 R HN 0.551 nan 8.270 nan 0.000 0.453 132 G N 0.767 109.566 108.800 -0.002 0.000 2.356 132 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.233 132 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.233 132 G C 0.037 174.940 174.900 0.004 0.000 1.105 132 G CA 0.071 45.170 45.100 -0.000 0.000 0.861 132 G HN 0.438 nan 8.290 nan 0.000 0.493 133 E N -0.960 119.244 120.200 0.007 0.000 2.514 133 E HA 0.256 4.606 4.350 -0.000 0.000 0.215 133 E C 1.370 177.972 176.600 0.002 0.000 0.946 133 E CA -0.164 56.242 56.400 0.011 0.000 1.038 133 E CB 0.907 30.628 29.700 0.035 0.000 1.069 133 E HN 0.328 nan 8.360 nan 0.000 0.503 134 R N 0.618 121.117 120.500 -0.000 0.000 2.413 134 R HA 0.238 4.578 4.340 -0.000 0.000 0.245 134 R C -0.874 175.424 176.300 -0.004 0.000 0.978 134 R CA -0.059 56.039 56.100 -0.003 0.000 1.112 134 R CB 0.139 30.438 30.300 -0.002 0.000 1.342 134 R HN 0.076 nan 8.270 nan 0.000 0.704 135 A N 0.000 122.817 122.820 -0.005 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 135 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486