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 1pt0_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMIRTMLQGK LHRVKVTHAD LHYEGSACAI DQDFLDAAGI LENEAIDIWN DATA SEQUENCE VTNGKRFSTY AIAAERGSRI ISVNGAAAHC ASVGDIVIIA SFVTMPDEEA DATA SEQUENCE RTWRPNVAYF EGDNEMK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.005 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 1 M N 4.169 123.767 119.600 -0.003 0.000 2.162 1 M HA 0.472 4.951 4.480 -0.001 0.000 0.356 1 M C -1.494 174.801 176.300 -0.008 0.000 1.303 1 M CA 0.084 55.382 55.300 -0.005 0.000 1.116 1 M CB 0.357 32.957 32.600 -0.001 0.000 1.632 1 M HN 0.094 nan 8.290 nan 0.000 0.469 2 I N 5.578 126.140 120.570 -0.012 0.000 2.406 2 I HA 0.513 4.682 4.170 -0.001 0.000 0.290 2 I C -0.160 175.945 176.117 -0.021 0.000 0.999 2 I CA -0.529 60.758 61.300 -0.020 0.000 1.124 2 I CB 1.422 39.408 38.000 -0.023 0.000 1.289 2 I HN 0.792 nan 8.210 nan 0.000 0.441 3 R N 3.432 123.915 120.500 -0.027 0.000 2.536 3 R HA 0.532 4.872 4.340 -0.001 0.000 0.279 3 R C -0.445 175.838 176.300 -0.028 0.000 1.001 3 R CA -0.579 55.509 56.100 -0.020 0.000 1.027 3 R CB 1.328 31.619 30.300 -0.015 0.000 1.096 3 R HN 0.471 nan 8.270 nan 0.000 0.502 4 T N 3.661 118.214 114.554 -0.001 0.000 2.743 4 T HA 0.436 4.785 4.350 -0.001 0.000 0.292 4 T C 0.085 174.858 174.700 0.121 0.000 0.972 4 T CA -0.482 61.639 62.100 0.035 0.000 0.967 4 T CB 0.590 69.462 68.868 0.006 0.000 0.926 4 T HN 0.119 nan 8.240 nan 0.000 0.459 5 M N 2.986 122.659 119.600 0.122 0.000 2.535 5 M HA 0.431 4.910 4.480 -0.001 0.000 0.314 5 M C -0.454 175.939 176.300 0.156 0.000 1.153 5 M CA -1.598 53.768 55.300 0.110 0.000 0.924 5 M CB 1.630 34.105 32.600 -0.208 0.000 1.710 5 M HN 0.433 nan 8.290 nan 0.000 0.451 6 L N 3.460 124.741 121.223 0.097 0.000 2.562 6 L HA -0.002 4.337 4.340 -0.001 0.000 0.271 6 L C 1.407 178.284 176.870 0.013 0.000 1.167 6 L CA 0.878 55.519 54.840 -0.332 0.000 0.917 6 L CB 0.206 42.175 42.059 -0.150 0.000 1.187 6 L HN 0.758 nan 8.230 nan 0.000 0.482 7 Q N 4.028 123.772 119.800 -0.093 0.000 2.096 7 Q HA 0.176 4.516 4.340 -0.001 0.000 0.197 7 Q C 0.432 176.543 176.000 0.186 0.000 0.964 7 Q CA 1.126 57.042 55.803 0.188 0.000 0.838 7 Q CB 0.381 29.152 28.738 0.055 0.000 0.906 7 Q HN 0.880 nan 8.270 nan 0.000 0.444 8 G N -0.045 108.743 108.800 -0.020 0.000 2.368 8 G HA2 0.451 4.410 3.960 -0.001 0.000 0.293 8 G HA3 0.451 4.410 3.960 -0.001 0.000 0.293 8 G C -1.891 172.947 174.900 -0.103 0.000 1.467 8 G CA -0.365 44.710 45.100 -0.041 0.000 0.804 8 G HN 0.177 nan 8.290 nan 0.000 0.535 9 K N -0.909 119.440 120.400 -0.086 0.000 2.568 9 K HA 0.692 5.011 4.320 -0.001 0.000 0.273 9 K C -1.491 175.087 176.600 -0.037 0.000 0.951 9 K CA -1.085 55.155 56.287 -0.078 0.000 0.854 9 K CB 1.786 34.258 32.500 -0.047 0.000 1.424 9 K HN 0.412 nan 8.250 nan 0.000 0.427 10 L N 2.552 123.777 121.223 0.003 0.000 2.255 10 L HA 0.345 4.684 4.340 -0.001 0.000 0.289 10 L C -0.603 176.330 176.870 0.105 0.000 1.046 10 L CA -0.859 54.051 54.840 0.116 0.000 0.816 10 L CB 0.610 42.676 42.059 0.012 0.000 1.197 10 L HN 0.682 nan 8.230 nan 0.000 0.427 11 H N 4.930 124.048 119.070 0.080 0.000 2.640 11 H HA 0.332 4.887 4.556 -0.001 0.000 0.297 11 H C -0.123 175.320 175.328 0.191 0.000 1.073 11 H CA -0.425 55.672 56.048 0.081 0.000 1.305 11 H CB 0.325 30.066 29.762 -0.035 0.000 1.404 11 H HN 0.492 nan 8.280 nan 0.000 0.459 12 R N 2.415 122.780 120.500 -0.225 0.000 3.332 12 R HA -0.140 4.200 4.340 -0.001 0.000 0.263 12 R C -0.460 175.792 176.300 -0.079 0.000 1.053 12 R CA 0.622 56.622 56.100 -0.166 0.000 0.705 12 R CB -2.434 27.750 30.300 -0.192 0.000 1.166 12 R HN 0.393 nan 8.270 nan 0.000 0.427 13 V N -1.763 118.011 119.914 -0.234 0.000 2.953 13 V HA 0.372 4.492 4.120 -0.001 0.000 0.304 13 V C 0.748 176.713 176.094 -0.216 0.000 1.073 13 V CA -0.569 61.466 62.300 -0.441 0.000 1.064 13 V CB 1.744 33.116 31.823 -0.752 0.000 1.047 13 V HN 0.244 nan 8.190 nan 0.000 0.478 14 K N 1.881 122.179 120.400 -0.171 0.000 2.185 14 K HA 0.563 4.882 4.320 -0.001 0.000 0.269 14 K C -0.933 175.638 176.600 -0.048 0.000 0.987 14 K CA -0.715 55.529 56.287 -0.073 0.000 0.865 14 K CB 1.752 34.232 32.500 -0.033 0.000 1.090 14 K HN 0.675 nan 8.250 nan 0.000 0.450 15 V N 4.119 124.019 119.914 -0.022 0.000 2.529 15 V HA -0.044 4.076 4.120 -0.001 0.000 0.292 15 V C 1.447 177.549 176.094 0.014 0.000 1.028 15 V CA 0.543 62.844 62.300 0.002 0.000 1.074 15 V CB 0.862 32.692 31.823 0.012 0.000 0.958 15 V HN 1.073 nan 8.190 nan 0.000 0.481 16 T N 0.679 115.254 114.554 0.036 0.000 3.014 16 T HA 0.156 4.505 4.350 -0.001 0.000 0.250 16 T C 0.339 175.102 174.700 0.106 0.000 1.060 16 T CA 0.280 62.413 62.100 0.055 0.000 1.040 16 T CB -0.036 68.865 68.868 0.054 0.000 0.971 16 T HN 0.720 nan 8.240 nan 0.000 0.497 17 H N 0.001 119.055 119.070 -0.027 0.000 3.038 17 H HA 0.652 5.208 4.556 -0.001 0.000 0.362 17 H C -1.767 173.534 175.328 -0.045 0.000 1.167 17 H CA -0.295 55.729 56.048 -0.040 0.000 1.197 17 H CB 1.914 31.652 29.762 -0.039 0.000 1.840 17 H HN 0.298 nan 8.280 nan 0.000 0.540 18 A N 4.439 126.944 122.820 -0.526 0.000 2.530 18 A HA 0.223 4.543 4.320 -0.001 0.000 0.279 18 A C -0.971 176.299 177.584 -0.524 0.000 1.109 18 A CA -0.736 51.077 52.037 -0.374 0.000 0.763 18 A CB 0.681 19.558 19.000 -0.203 0.000 1.257 18 A HN 0.804 nan 8.150 nan 0.000 0.424 19 D N 2.958 123.100 120.400 -0.430 0.000 2.518 19 D HA 0.074 4.714 4.640 -0.001 0.000 0.270 19 D C 1.645 177.630 176.300 -0.525 0.000 1.338 19 D CA 0.923 54.701 54.000 -0.370 0.000 0.983 19 D CB 0.630 41.349 40.800 -0.134 0.000 1.126 19 D HN 0.807 nan 8.370 nan 0.000 0.543 20 L N 4.192 125.058 121.223 -0.595 0.000 2.353 20 L HA -0.168 4.171 4.340 -0.001 0.000 0.220 20 L C 1.855 178.090 176.870 -1.059 0.000 1.133 20 L CA 1.734 56.101 54.840 -0.788 0.000 0.798 20 L CB -1.501 nan 42.059 nan 0.000 0.922 20 L HN 0.622 nan 8.230 nan 0.000 0.445 21 H N -3.476 115.273 119.070 -0.535 0.000 2.553 21 H HA 0.280 4.835 4.556 -0.001 0.000 0.265 21 H C 0.465 175.631 175.328 -0.270 0.000 0.964 21 H CA 0.284 56.097 56.048 -0.391 0.000 1.156 21 H CB 0.043 29.714 29.762 -0.153 0.000 1.411 21 H HN 0.633 nan 8.280 nan 0.000 0.558 22 Y N -1.723 118.583 120.300 0.009 0.000 4.272 22 Y HA -0.281 4.269 4.550 -0.001 0.000 0.232 22 Y C 0.854 176.785 175.900 0.051 0.000 1.149 22 Y CA 0.175 58.285 58.100 0.018 0.000 1.961 22 Y CB -2.658 35.844 38.460 0.071 0.000 1.611 22 Y HN 0.520 nan 8.280 nan 0.000 0.682 23 E N 0.987 121.256 120.200 0.115 0.000 2.345 23 E HA 0.643 4.993 4.350 -0.001 0.000 0.259 23 E C 1.292 177.943 176.600 0.085 0.000 1.117 23 E CA 0.396 56.856 56.400 0.099 0.000 0.913 23 E CB 0.413 30.160 29.700 0.079 0.000 1.057 23 E HN 1.573 nan 8.360 nan 0.000 0.432 24 G N -0.469 108.377 108.800 0.077 0.000 2.593 24 G HA2 0.267 4.227 3.960 -0.001 0.000 0.237 24 G HA3 0.267 4.227 3.960 -0.001 0.000 0.237 24 G C 0.452 175.393 174.900 0.068 0.000 1.312 24 G CA 0.648 45.788 45.100 0.067 0.000 0.896 24 G HN 2.245 nan 8.290 nan 0.000 0.574 25 S N -1.490 114.235 115.700 0.043 0.000 2.567 25 S HA 0.954 5.423 4.470 -0.001 0.000 0.270 25 S C 0.172 174.701 174.600 -0.117 0.000 1.152 25 S CA 0.764 58.975 58.200 0.017 0.000 0.835 25 S CB 1.136 64.402 63.200 0.111 0.000 1.115 25 S HN 3.244 nan 8.310 nan 0.000 0.459 26 A N -0.632 122.013 122.820 -0.291 0.000 6.624 26 A HA 0.073 4.392 4.320 -0.001 0.000 0.226 26 A C 0.183 177.619 177.584 -0.247 0.000 2.318 26 A CA -0.291 51.390 52.037 -0.594 0.000 0.686 26 A CB -1.945 16.482 19.000 -0.954 0.000 0.893 26 A HN 2.491 nan 8.150 nan 0.000 0.362 27 C N 0.841 120.007 119.300 -0.224 0.000 2.281 27 C HA 0.749 5.209 4.460 -0.001 0.000 0.323 27 C C 0.727 175.671 174.990 -0.077 0.000 1.270 27 C CA 0.335 59.304 59.018 -0.082 0.000 1.559 27 C CB -0.601 27.116 27.740 -0.038 0.000 2.239 27 C HN 2.200 nan 8.230 nan 0.000 0.488 28 A N 6.895 129.690 122.820 -0.042 0.000 2.301 28 A HA 0.790 5.110 4.320 -0.001 0.000 0.298 28 A C -0.575 176.994 177.584 -0.025 0.000 1.185 28 A CA -0.241 51.776 52.037 -0.034 0.000 0.830 28 A CB 0.222 19.203 19.000 -0.031 0.000 1.112 28 A HN 0.894 nan 8.150 nan 0.000 0.508 29 I N 1.935 122.487 120.570 -0.030 0.000 2.534 29 I HA 0.170 4.340 4.170 -0.001 0.000 0.288 29 I C -0.556 175.498 176.117 -0.106 0.000 1.077 29 I CA -0.861 60.428 61.300 -0.019 0.000 1.051 29 I CB 2.006 40.029 38.000 0.038 0.000 1.234 29 I HN 0.667 nan 8.210 nan 0.000 0.425 30 D N 4.838 125.068 120.400 -0.283 0.000 2.662 30 D HA -0.154 4.486 4.640 -0.001 0.000 0.233 30 D C 1.013 177.129 176.300 -0.307 0.000 1.129 30 D CA 0.717 54.426 54.000 -0.484 0.000 0.851 30 D CB 1.108 41.192 40.800 -1.194 0.000 1.152 30 D HN 0.559 nan 8.370 nan 0.000 0.507 31 Q N 3.116 122.811 119.800 -0.175 0.000 2.152 31 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 31 Q C 0.997 176.979 176.000 -0.031 0.000 0.985 31 Q CA 1.946 57.707 55.803 -0.071 0.000 0.863 31 Q CB 0.015 28.723 28.738 -0.050 0.000 0.904 31 Q HN 0.526 nan 8.270 nan 0.000 0.422 32 D N -0.979 119.376 120.400 -0.074 0.000 2.149 32 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 32 D C 1.421 177.872 176.300 0.251 0.000 0.990 32 D CA 0.971 55.004 54.000 0.054 0.000 0.839 32 D CB -0.177 40.657 40.800 0.057 0.000 0.948 32 D HN 0.297 nan 8.370 nan 0.000 0.460 33 F N 0.738 120.746 119.950 0.098 0.000 2.163 33 F HA 0.033 4.560 4.527 -0.001 0.000 0.297 33 F C 2.467 178.322 175.800 0.092 0.000 1.094 33 F CA 0.101 58.196 58.000 0.159 0.000 1.290 33 F CB -1.250 37.855 39.000 0.175 0.000 1.017 33 F HN -0.056 nan 8.300 nan 0.000 0.483 34 L N -0.192 121.171 121.223 0.232 0.000 2.042 34 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 34 L C 2.216 179.147 176.870 0.102 0.000 1.076 34 L CA 1.492 56.408 54.840 0.126 0.000 0.749 34 L CB -0.738 41.363 42.059 0.071 0.000 0.893 34 L HN 0.040 nan 8.230 nan 0.000 0.432 35 D N 0.192 120.650 120.400 0.097 0.000 2.104 35 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 35 D C 2.225 178.564 176.300 0.066 0.000 0.994 35 D CA 1.641 55.682 54.000 0.069 0.000 0.830 35 D CB -0.107 40.729 40.800 0.061 0.000 0.959 35 D HN 0.326 nan 8.370 nan 0.000 0.452 36 A N 0.602 123.476 122.820 0.090 0.000 1.930 36 A HA 0.029 4.349 4.320 -0.001 0.000 0.217 36 A C 2.144 179.740 177.584 0.020 0.000 1.175 36 A CA 1.924 53.989 52.037 0.046 0.000 0.627 36 A CB -0.415 18.611 19.000 0.044 0.000 0.815 36 A HN 0.233 nan 8.150 nan 0.000 0.443 37 A N -1.907 120.943 122.820 0.050 0.000 2.251 37 A HA 0.424 4.744 4.320 -0.001 0.000 0.209 37 A C 1.771 179.370 177.584 0.026 0.000 1.187 37 A CA 1.127 53.176 52.037 0.021 0.000 0.823 37 A CB -0.856 18.166 19.000 0.037 0.000 0.846 37 A HN 1.839 nan 8.150 nan 0.000 0.486 38 G N -0.537 108.287 108.800 0.041 0.000 2.153 38 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 38 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 38 G C 0.105 175.037 174.900 0.053 0.000 0.994 38 G CA 0.491 45.622 45.100 0.052 0.000 0.698 38 G HN 0.497 nan 8.290 nan 0.000 0.521 39 I N 0.723 121.321 120.570 0.046 0.000 2.428 39 I HA 0.409 4.579 4.170 -0.001 0.000 0.289 39 I C 0.974 177.118 176.117 0.045 0.000 1.019 39 I CA -0.695 60.629 61.300 0.040 0.000 1.351 39 I CB 0.999 39.016 38.000 0.029 0.000 1.412 39 I HN -0.033 nan 8.210 nan 0.000 0.513 40 L N 4.806 126.056 121.223 0.045 0.000 2.360 40 L HA 0.383 4.722 4.340 -0.001 0.000 0.271 40 L C 0.352 177.254 176.870 0.054 0.000 1.057 40 L CA -0.782 54.084 54.840 0.045 0.000 0.803 40 L CB 1.124 43.207 42.059 0.040 0.000 1.207 40 L HN 0.566 nan 8.230 nan 0.000 0.445 41 E N 1.526 121.757 120.200 0.052 0.000 2.529 41 E HA -0.091 4.259 4.350 -0.001 0.000 0.259 41 E C 0.088 176.737 176.600 0.081 0.000 0.966 41 E CA 0.647 57.088 56.400 0.069 0.000 0.937 41 E CB 0.020 29.752 29.700 0.053 0.000 0.923 41 E HN 0.671 nan 8.360 nan 0.000 0.468 42 N N 1.087 119.871 118.700 0.141 0.000 2.909 42 N HA -0.253 4.486 4.740 -0.001 0.000 0.242 42 N C -0.788 174.778 175.510 0.095 0.000 0.975 42 N CA 0.801 53.926 53.050 0.125 0.000 0.921 42 N CB -0.757 37.736 38.487 0.010 0.000 1.112 42 N HN 0.662 nan 8.380 nan 0.000 0.581 43 E N 1.040 121.305 120.200 0.108 0.000 2.338 43 E HA 0.496 4.846 4.350 -0.001 0.000 0.272 43 E C 0.255 176.927 176.600 0.119 0.000 1.029 43 E CA -0.102 56.348 56.400 0.083 0.000 0.872 43 E CB 0.699 30.435 29.700 0.061 0.000 1.015 43 E HN 0.301 nan 8.360 nan 0.000 0.417 44 A N 5.020 127.899 122.820 0.098 0.000 2.540 44 A HA 0.295 4.614 4.320 -0.001 0.000 0.239 44 A C 0.132 177.759 177.584 0.072 0.000 1.061 44 A CA 0.150 52.250 52.037 0.105 0.000 0.758 44 A CB -0.337 18.711 19.000 0.081 0.000 0.991 44 A HN 0.606 nan 8.150 nan 0.000 0.502 45 I N -0.896 119.698 120.570 0.039 0.000 2.730 45 I HA 0.589 4.759 4.170 -0.001 0.000 0.298 45 I C -1.383 174.657 176.117 -0.129 0.000 1.089 45 I CA -1.072 60.199 61.300 -0.048 0.000 1.041 45 I CB 2.489 40.434 38.000 -0.091 0.000 1.235 45 I HN 0.330 nan 8.210 nan 0.000 0.423 46 D N 5.844 126.098 120.400 -0.243 0.000 2.193 46 D HA 0.577 5.216 4.640 -0.001 0.000 0.244 46 D C -0.470 175.319 176.300 -0.852 0.000 1.064 46 D CA 0.009 53.736 54.000 -0.456 0.000 0.845 46 D CB 2.793 43.378 40.800 -0.359 0.000 1.148 46 D HN 0.451 nan 8.370 nan 0.000 0.464 47 I N 1.689 121.700 120.570 -0.932 0.000 2.362 47 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 47 I C -0.561 175.129 176.117 -0.712 0.000 0.994 47 I CA -0.868 59.862 61.300 -0.950 0.000 1.158 47 I CB 1.618 38.936 38.000 -1.136 0.000 1.315 47 I HN 0.110 nan 8.210 nan 0.000 0.451 48 W N 5.051 126.238 121.300 -0.187 0.000 2.318 48 W HA 0.296 4.956 4.660 -0.001 0.000 0.315 48 W C 0.060 176.558 176.519 -0.035 0.000 1.033 48 W CA -0.963 56.336 57.345 -0.076 0.000 1.275 48 W CB 0.639 30.084 29.460 -0.024 0.000 1.250 48 W HN 0.423 nan 8.180 nan 0.000 0.421 49 N N 2.482 121.311 118.700 0.214 0.000 2.415 49 N HA 0.100 4.840 4.740 -0.001 0.000 0.246 49 N C 0.649 176.238 175.510 0.133 0.000 1.078 49 N CA 0.056 53.205 53.050 0.164 0.000 0.942 49 N CB 1.460 40.074 38.487 0.213 0.000 1.140 49 N HN 0.128 nan 8.380 nan 0.000 0.501 50 V N 3.131 123.102 119.914 0.096 0.000 2.667 50 V HA -0.149 3.971 4.120 -0.001 0.000 0.252 50 V C 1.996 178.122 176.094 0.054 0.000 1.065 50 V CA 1.583 63.924 62.300 0.068 0.000 1.083 50 V CB -0.523 31.323 31.823 0.039 0.000 0.692 50 V HN 0.638 nan 8.190 nan 0.000 0.468 51 T N 1.657 116.243 114.554 0.052 0.000 2.770 51 T HA -0.108 4.242 4.350 -0.001 0.000 0.263 51 T C 1.538 176.265 174.700 0.046 0.000 1.039 51 T CA 1.815 63.940 62.100 0.041 0.000 1.142 51 T CB -0.280 68.609 68.868 0.035 0.000 0.868 51 T HN 0.734 nan 8.240 nan 0.000 0.435 52 N N -0.081 118.656 118.700 0.062 0.000 2.184 52 N HA 0.260 4.999 4.740 -0.001 0.000 0.206 52 N C 1.230 176.783 175.510 0.071 0.000 1.151 52 N CA 0.745 53.831 53.050 0.060 0.000 0.878 52 N CB 0.094 38.617 38.487 0.059 0.000 1.014 52 N HN 0.415 nan 8.380 nan 0.000 0.512 53 G N 0.192 109.042 108.800 0.084 0.000 2.179 53 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.260 53 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.260 53 G C -0.224 174.748 174.900 0.120 0.000 0.977 53 G CA 0.371 45.522 45.100 0.085 0.000 0.641 53 G HN 0.468 nan 8.290 nan 0.000 0.533 54 K N 0.514 121.008 120.400 0.157 0.000 2.326 54 K HA 0.504 4.824 4.320 -0.001 0.000 0.275 54 K C 0.484 177.269 176.600 0.308 0.000 1.018 54 K CA 0.014 56.429 56.287 0.214 0.000 0.962 54 K CB 0.548 33.177 32.500 0.216 0.000 0.953 54 K HN 0.304 nan 8.250 nan 0.000 0.475 55 R N 2.812 123.504 120.500 0.321 0.000 2.513 55 R HA 0.430 4.770 4.340 -0.001 0.000 0.301 55 R C -0.949 175.573 176.300 0.370 0.000 0.968 55 R CA -0.701 55.609 56.100 0.351 0.000 0.872 55 R CB 0.886 31.386 30.300 0.332 0.000 1.177 55 R HN 0.527 nan 8.270 nan 0.000 0.444 56 F N -1.702 118.323 119.950 0.125 0.000 2.686 56 F HA 0.707 5.233 4.527 -0.001 0.000 0.311 56 F C -1.092 174.726 175.800 0.029 0.000 1.128 56 F CA -1.042 56.998 58.000 0.067 0.000 0.946 56 F CB 1.749 40.776 39.000 0.045 0.000 1.336 56 F HN 0.192 nan 8.300 nan 0.000 0.457 57 S N 0.627 116.422 115.700 0.158 0.000 2.513 57 S HA 0.807 5.276 4.470 -0.001 0.000 0.299 57 S C -0.546 174.147 174.600 0.155 0.000 1.087 57 S CA -0.308 57.921 58.200 0.049 0.000 1.012 57 S CB 2.032 65.269 63.200 0.063 0.000 1.044 57 S HN 1.064 nan 8.310 nan 0.000 0.485 58 T N 0.861 115.476 114.554 0.103 0.000 2.628 58 T HA 0.641 4.991 4.350 -0.001 0.000 0.274 58 T C -2.149 172.658 174.700 0.179 0.000 1.154 58 T CA -0.436 61.754 62.100 0.151 0.000 1.144 58 T CB -0.032 68.909 68.868 0.121 0.000 1.734 58 T HN 0.663 nan 8.240 nan 0.000 0.449 59 Y N -0.064 120.262 120.300 0.044 0.000 2.581 59 Y HA 0.896 5.446 4.550 -0.001 0.000 0.345 59 Y C -0.557 175.357 175.900 0.023 0.000 1.036 59 Y CA -1.435 56.679 58.100 0.024 0.000 1.042 59 Y CB 1.032 39.508 38.460 0.026 0.000 1.289 59 Y HN 0.715 nan 8.280 nan 0.000 0.471 60 A N 3.389 126.273 122.820 0.106 0.000 2.331 60 A HA 0.742 5.062 4.320 -0.001 0.000 0.283 60 A C -0.377 177.261 177.584 0.090 0.000 1.142 60 A CA -0.527 51.528 52.037 0.030 0.000 0.812 60 A CB -0.184 18.842 19.000 0.043 0.000 1.074 60 A HN 0.975 nan 8.150 nan 0.000 0.497 61 I N -1.073 119.506 120.570 0.015 0.000 2.892 61 I HA 0.838 5.008 4.170 -0.001 0.000 0.306 61 I C 0.101 176.226 176.117 0.013 0.000 1.078 61 I CA -1.223 60.107 61.300 0.050 0.000 1.032 61 I CB 2.215 40.251 38.000 0.060 0.000 1.229 61 I HN 0.611 nan 8.210 nan 0.000 0.435 62 A N 3.078 125.907 122.820 0.015 0.000 2.363 62 A HA 0.790 5.110 4.320 -0.001 0.000 0.270 62 A C 0.179 177.744 177.584 -0.032 0.000 1.121 62 A CA -0.084 51.947 52.037 -0.011 0.000 0.800 62 A CB 0.338 19.334 19.000 -0.006 0.000 1.052 62 A HN 1.098 nan 8.150 nan 0.000 0.493 63 A N 1.606 124.389 122.820 -0.062 0.000 2.281 63 A HA 0.593 4.913 4.320 -0.001 0.000 0.329 63 A C 0.348 177.874 177.584 -0.097 0.000 1.122 63 A CA -0.566 51.422 52.037 -0.081 0.000 0.850 63 A CB 0.225 19.165 19.000 -0.101 0.000 1.207 63 A HN 0.928 nan 8.150 nan 0.000 0.495 64 E N 0.953 121.100 120.200 -0.089 0.000 2.652 64 E HA -0.055 4.295 4.350 -0.001 0.000 0.255 64 E C 0.186 176.718 176.600 -0.115 0.000 0.952 64 E CA 0.031 56.381 56.400 -0.084 0.000 0.947 64 E CB 0.276 29.933 29.700 -0.071 0.000 0.912 64 E HN 0.497 nan 8.360 nan 0.000 0.489 65 R N 2.965 123.408 120.500 -0.095 0.000 2.504 65 R HA -0.063 4.276 4.340 -0.001 0.000 0.291 65 R C 0.953 177.193 176.300 -0.100 0.000 0.974 65 R CA 1.410 57.448 56.100 -0.103 0.000 1.077 65 R CB -0.128 30.136 30.300 -0.059 0.000 0.926 65 R HN 0.900 nan 8.270 nan 0.000 0.407 66 G N 1.902 110.623 108.800 -0.132 0.000 2.176 66 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.253 66 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.253 66 G C 0.750 175.594 174.900 -0.094 0.000 0.979 66 G CA 0.630 45.678 45.100 -0.086 0.000 0.641 66 G HN 0.724 nan 8.290 nan 0.000 0.530 67 S N 0.071 115.688 115.700 -0.140 0.000 2.453 67 S HA 0.087 4.557 4.470 -0.001 0.000 0.231 67 S C 1.507 176.045 174.600 -0.103 0.000 1.005 67 S CA 1.208 59.342 58.200 -0.110 0.000 0.949 67 S CB -0.250 62.879 63.200 -0.118 0.000 0.774 67 S HN 1.031 nan 8.310 nan 0.000 0.510 68 R N -0.107 120.269 120.500 -0.206 0.000 3.863 68 R HA -0.116 4.223 4.340 -0.001 0.000 0.313 68 R C -0.726 175.568 176.300 -0.010 0.000 1.202 68 R CA 0.866 56.900 56.100 -0.111 0.000 0.852 68 R CB -2.420 27.988 30.300 0.179 0.000 1.292 68 R HN 0.526 nan 8.270 nan 0.000 0.519 69 I N 1.769 122.271 120.570 -0.114 0.000 2.529 69 I HA 0.075 4.244 4.170 -0.001 0.000 0.284 69 I C 0.832 176.952 176.117 0.005 0.000 1.082 69 I CA 0.144 61.419 61.300 -0.041 0.000 1.406 69 I CB 0.675 38.630 38.000 -0.075 0.000 1.405 69 I HN 0.016 nan 8.210 nan 0.000 0.548 70 I N 5.735 126.328 120.570 0.040 0.000 2.466 70 I HA 0.174 4.343 4.170 -0.001 0.000 0.279 70 I C -0.240 175.903 176.117 0.044 0.000 1.033 70 I CA -0.037 61.284 61.300 0.034 0.000 1.123 70 I CB 1.145 39.152 38.000 0.012 0.000 1.237 70 I HN 0.403 nan 8.210 nan 0.000 0.460 71 S N 5.749 121.476 115.700 0.045 0.000 2.498 71 S HA 0.643 5.113 4.470 -0.001 0.000 0.317 71 S C -0.607 174.031 174.600 0.064 0.000 1.090 71 S CA -0.365 57.889 58.200 0.090 0.000 1.089 71 S CB 1.202 64.458 63.200 0.093 0.000 0.997 71 S HN 0.269 nan 8.310 nan 0.000 0.470 72 V N 7.343 127.291 119.914 0.057 0.000 2.328 72 V HA 0.492 4.611 4.120 -0.001 0.000 0.278 72 V C -0.143 175.961 176.094 0.017 0.000 1.021 72 V CA -0.814 61.513 62.300 0.046 0.000 0.838 72 V CB 0.947 32.813 31.823 0.072 0.000 0.999 72 V HN 0.837 nan 8.190 nan 0.000 0.447 73 N N 2.931 121.645 118.700 0.022 0.000 2.619 73 N HA 0.735 5.474 4.740 -0.001 0.000 0.294 73 N C 0.551 176.089 175.510 0.045 0.000 1.279 73 N CA 0.244 53.312 53.050 0.031 0.000 0.867 73 N CB 1.843 40.355 38.487 0.042 0.000 1.329 73 N HN 0.815 nan 8.380 nan 0.000 0.557 74 G N 0.412 109.263 108.800 0.085 0.000 2.552 74 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.265 74 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.265 74 G C 0.862 175.868 174.900 0.177 0.000 1.234 74 G CA 1.073 46.245 45.100 0.120 0.000 0.944 74 G HN 0.818 nan 8.290 nan 0.000 0.568 75 A N -0.663 122.225 122.820 0.114 0.000 1.986 75 A HA 0.226 4.546 4.320 -0.001 0.000 0.220 75 A C 2.951 180.562 177.584 0.044 0.000 1.171 75 A CA 3.504 55.588 52.037 0.079 0.000 0.640 75 A CB -0.938 18.049 19.000 -0.022 0.000 0.811 75 A HN 2.351 nan 8.150 nan 0.000 0.451 76 A N -0.509 122.288 122.820 -0.038 0.000 2.121 76 A HA 0.293 4.613 4.320 -0.001 0.000 0.218 76 A C 2.250 179.705 177.584 -0.215 0.000 1.154 76 A CA 1.451 53.329 52.037 -0.265 0.000 0.679 76 A CB -0.681 18.227 19.000 -0.154 0.000 0.795 76 A HN 1.042 nan 8.150 nan 0.000 0.458 77 A N -1.305 121.514 122.820 -0.002 0.000 2.172 77 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 77 A C 1.724 179.337 177.584 0.048 0.000 1.154 77 A CA 0.966 53.009 52.037 0.011 0.000 0.701 77 A CB -0.883 18.116 19.000 -0.001 0.000 0.789 77 A HN 0.685 nan 8.150 nan 0.000 0.465 78 H N -1.806 117.271 119.070 0.012 0.000 2.546 78 H HA -0.044 4.512 4.556 -0.001 0.000 0.277 78 H C 1.170 176.418 175.328 -0.134 0.000 1.004 78 H CA 1.359 57.360 56.048 -0.078 0.000 1.231 78 H CB 0.184 29.797 29.762 -0.248 0.000 1.382 78 H HN 0.576 nan 8.280 nan 0.000 0.580 79 C N -0.181 119.026 119.300 -0.155 0.000 3.392 79 C HA 0.634 5.094 4.460 -0.001 0.000 0.301 79 C C 1.185 176.123 174.990 -0.088 0.000 1.354 79 C CA -0.086 58.793 59.018 -0.230 0.000 1.732 79 C CB 0.041 27.335 27.740 -0.744 0.000 2.269 79 C HN 0.487 nan 8.230 nan 0.000 0.673 80 A N 0.132 122.912 122.820 -0.065 0.000 2.594 80 A HA 0.784 5.104 4.320 -0.001 0.000 0.295 80 A C -0.796 176.778 177.584 -0.015 0.000 1.071 80 A CA -0.062 51.990 52.037 0.026 0.000 0.685 80 A CB 1.034 20.106 19.000 0.120 0.000 1.285 80 A HN 0.154 nan 8.150 nan 0.000 0.405 81 S N -0.483 115.211 115.700 -0.010 0.000 2.599 81 S HA 0.601 5.071 4.470 -0.001 0.000 0.287 81 S C -0.346 174.234 174.600 -0.033 0.000 1.105 81 S CA -0.614 57.560 58.200 -0.043 0.000 0.899 81 S CB 1.726 64.902 63.200 -0.039 0.000 1.100 81 S HN 0.904 nan 8.310 nan 0.000 0.482 82 V N 2.244 122.126 119.914 -0.055 0.000 2.557 82 V HA 0.345 4.464 4.120 -0.001 0.000 0.301 82 V C 1.500 177.584 176.094 -0.017 0.000 1.026 82 V CA 1.886 64.166 62.300 -0.034 0.000 1.137 82 V CB -0.124 31.674 31.823 -0.042 0.000 0.917 82 V HN 1.349 nan 8.190 nan 0.000 0.484 83 G N 3.877 112.673 108.800 -0.006 0.000 2.254 83 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.225 83 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.225 83 G C -0.026 174.874 174.900 0.002 0.000 1.003 83 G CA -0.003 45.097 45.100 -0.001 0.000 0.622 83 G HN 0.664 nan 8.290 nan 0.000 0.507 84 D N 1.271 121.674 120.400 0.005 0.000 2.414 84 D HA 0.416 5.055 4.640 -0.001 0.000 0.242 84 D C 0.880 177.184 176.300 0.006 0.000 1.129 84 D CA 0.072 54.081 54.000 0.015 0.000 0.885 84 D CB 0.715 41.534 40.800 0.033 0.000 1.198 84 D HN 0.158 nan 8.370 nan 0.000 0.437 85 I N 2.459 123.033 120.570 0.006 0.000 2.331 85 I HA 0.202 4.372 4.170 -0.001 0.000 0.292 85 I C 0.435 176.548 176.117 -0.007 0.000 0.998 85 I CA -0.647 60.645 61.300 -0.014 0.000 1.267 85 I CB 0.740 38.732 38.000 -0.013 0.000 1.386 85 I HN 0.085 nan 8.210 nan 0.000 0.476 86 V N 5.306 125.197 119.914 -0.038 0.000 3.040 86 V HA 0.679 4.799 4.120 -0.001 0.000 0.312 86 V C -0.589 175.464 176.094 -0.069 0.000 1.115 86 V CA -0.848 61.435 62.300 -0.030 0.000 0.998 86 V CB 2.632 34.433 31.823 -0.036 0.000 1.042 86 V HN 0.468 nan 8.190 nan 0.000 0.433 87 I N 3.161 123.715 120.570 -0.028 0.000 2.406 87 I HA 0.536 4.705 4.170 -0.001 0.000 0.290 87 I C -0.670 175.321 176.117 -0.210 0.000 0.999 87 I CA -0.403 60.880 61.300 -0.028 0.000 1.124 87 I CB 1.801 39.926 38.000 0.208 0.000 1.289 87 I HN 0.514 nan 8.210 nan 0.000 0.441 88 I N 5.888 126.321 120.570 -0.227 0.000 2.362 88 I HA 0.653 4.822 4.170 -0.001 0.000 0.289 88 I C -0.070 175.861 176.117 -0.310 0.000 0.994 88 I CA -0.306 60.804 61.300 -0.318 0.000 1.158 88 I CB 1.676 39.553 38.000 -0.203 0.000 1.315 88 I HN 0.615 nan 8.210 nan 0.000 0.451 89 A N 4.560 127.110 122.820 -0.451 0.000 2.401 89 A HA 0.840 5.160 4.320 -0.001 0.000 0.310 89 A C -0.478 176.957 177.584 -0.250 0.000 1.075 89 A CA -0.532 51.282 52.037 -0.371 0.000 0.746 89 A CB 1.856 20.555 19.000 -0.501 0.000 1.277 89 A HN 0.653 nan 8.150 nan 0.000 0.425 90 S N 0.559 116.123 115.700 -0.227 0.000 2.568 90 S HA 0.894 5.363 4.470 -0.001 0.000 0.302 90 S C -1.057 173.388 174.600 -0.258 0.000 1.082 90 S CA -0.445 57.695 58.200 -0.099 0.000 1.009 90 S CB 0.883 64.062 63.200 -0.034 0.000 1.069 90 S HN 0.494 nan 8.310 nan 0.000 0.500 91 F N 1.007 120.957 119.950 0.000 0.000 2.532 91 F HA 0.687 5.214 4.527 -0.000 0.000 0.321 91 F C 0.116 175.892 175.800 -0.041 0.000 1.089 91 F CA -0.712 57.287 58.000 -0.001 0.000 0.926 91 F CB 2.416 41.426 39.000 0.017 0.000 1.168 91 F HN 0.697 nan 8.300 nan 0.000 0.459 92 V N -1.246 118.697 119.914 0.048 0.000 3.074 92 V HA 0.915 5.035 4.120 -0.001 0.000 0.314 92 V C -0.531 175.500 176.094 -0.105 0.000 1.117 92 V CA -0.900 61.361 62.300 -0.065 0.000 1.014 92 V CB 1.532 33.247 31.823 -0.180 0.000 1.057 92 V HN 0.808 nan 8.190 nan 0.000 0.438 93 T N 1.051 115.540 114.554 -0.108 0.000 2.918 93 T HA 0.878 5.227 4.350 -0.001 0.000 0.286 93 T C -0.450 174.162 174.700 -0.148 0.000 1.026 93 T CA -0.604 61.432 62.100 -0.106 0.000 1.031 93 T CB 1.627 70.462 68.868 -0.055 0.000 1.046 93 T HN 1.630 nan 8.240 nan 0.000 0.479 94 M N -0.730 118.787 119.600 -0.137 0.000 2.732 94 M HA 0.600 5.079 4.480 -0.001 0.000 0.272 94 M C -3.362 172.895 176.300 -0.072 0.000 1.203 94 M CA -2.234 52.992 55.300 -0.123 0.000 0.841 94 M CB 1.236 33.715 32.600 -0.202 0.000 1.685 94 M HN 0.250 nan 8.290 nan 0.000 0.492 95 P HA 0.121 nan 4.420 nan 0.000 0.270 95 P C -0.381 176.913 177.300 -0.010 0.000 1.223 95 P CA 0.179 63.267 63.100 -0.020 0.000 0.785 95 P CB 0.456 32.152 31.700 -0.008 0.000 0.923 96 D N 0.632 121.032 120.400 0.001 0.000 2.133 96 D HA -0.234 4.405 4.640 -0.001 0.000 0.195 96 D C 1.658 177.975 176.300 0.028 0.000 0.997 96 D CA 1.550 55.557 54.000 0.013 0.000 0.840 96 D CB -0.133 40.675 40.800 0.013 0.000 0.947 96 D HN 0.551 nan 8.370 nan 0.000 0.452 97 E N 0.002 120.219 120.200 0.027 0.000 2.051 97 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 97 E C 2.027 178.661 176.600 0.057 0.000 0.991 97 E CA 1.096 57.518 56.400 0.038 0.000 0.799 97 E CB -0.136 29.583 29.700 0.031 0.000 0.748 97 E HN 0.407 nan 8.360 nan 0.000 0.449 98 E N -0.178 120.056 120.200 0.057 0.000 2.077 98 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 98 E C 1.912 178.596 176.600 0.140 0.000 0.989 98 E CA 1.006 57.463 56.400 0.095 0.000 0.800 98 E CB -0.155 29.585 29.700 0.066 0.000 0.746 98 E HN 0.344 nan 8.360 nan 0.000 0.452 99 A N 1.083 123.951 122.820 0.079 0.000 1.972 99 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 99 A C 2.099 179.778 177.584 0.159 0.000 1.169 99 A CA 1.294 53.391 52.037 0.100 0.000 0.635 99 A CB -0.420 18.597 19.000 0.028 0.000 0.810 99 A HN 0.174 nan 8.150 nan 0.000 0.446 100 R N -0.722 119.846 120.500 0.113 0.000 2.235 100 R HA -0.055 4.285 4.340 -0.001 0.000 0.213 100 R C 1.128 177.491 176.300 0.106 0.000 1.059 100 R CA 1.491 57.649 56.100 0.097 0.000 0.997 100 R CB -0.156 30.183 30.300 0.064 0.000 0.884 100 R HN 0.701 nan 8.270 nan 0.000 0.462 101 T N -3.949 110.686 114.554 0.134 0.000 3.200 101 T HA 0.058 4.407 4.350 -0.001 0.000 0.284 101 T C -0.042 174.738 174.700 0.133 0.000 1.009 101 T CA -0.656 61.506 62.100 0.105 0.000 0.907 101 T CB -0.024 68.886 68.868 0.070 0.000 1.120 101 T HN 0.228 nan 8.240 nan 0.000 0.534 102 W N 2.747 124.054 121.300 0.011 0.000 2.210 102 W HA 0.523 5.183 4.660 -0.000 0.000 0.330 102 W C -0.372 176.150 176.519 0.004 0.000 1.334 102 W CA -0.510 56.840 57.345 0.009 0.000 1.227 102 W CB 0.424 29.892 29.460 0.014 0.000 1.178 102 W HN 0.363 nan 8.180 nan 0.000 0.560 103 R N 6.661 126.533 120.500 -1.046 0.000 2.388 103 R HA 0.452 4.792 4.340 -0.001 0.000 0.314 103 R C -2.831 172.880 176.300 -0.982 0.000 0.959 103 R CA -1.547 54.111 56.100 -0.738 0.000 0.851 103 R CB 0.387 30.415 30.300 -0.453 0.000 1.168 103 R HN 0.392 nan 8.270 nan 0.000 0.472 104 P HA 0.158 nan 4.420 nan 0.000 0.272 104 P C -0.869 176.314 177.300 -0.196 0.000 1.223 104 P CA -0.562 62.424 63.100 -0.190 0.000 0.784 104 P CB 0.685 32.389 31.700 0.007 0.000 0.923 105 N N 1.243 119.875 118.700 -0.114 0.000 2.406 105 N HA 0.192 4.932 4.740 -0.001 0.000 0.251 105 N C -0.827 174.614 175.510 -0.115 0.000 1.069 105 N CA -0.033 52.953 53.050 -0.106 0.000 0.947 105 N CB 0.534 38.989 38.487 -0.054 0.000 1.111 105 N HN 0.098 nan 8.380 nan 0.000 0.497 106 V N 1.160 120.975 119.914 -0.166 0.000 2.495 106 V HA 0.649 4.769 4.120 -0.001 0.000 0.298 106 V C 0.017 175.888 176.094 -0.372 0.000 1.031 106 V CA -1.031 61.089 62.300 -0.300 0.000 0.871 106 V CB 1.544 33.113 31.823 -0.423 0.000 0.988 106 V HN 0.667 nan 8.190 nan 0.000 0.432 107 A N 4.487 127.075 122.820 -0.386 0.000 2.303 107 A HA 0.842 5.161 4.320 -0.001 0.000 0.320 107 A C -1.304 175.938 177.584 -0.571 0.000 1.192 107 A CA -0.396 51.390 52.037 -0.418 0.000 0.821 107 A CB 0.533 19.368 19.000 -0.275 0.000 1.188 107 A HN 0.702 nan 8.150 nan 0.000 0.492 108 Y N 0.806 120.886 120.300 -0.368 0.000 2.387 108 Y HA 0.684 5.234 4.550 -0.001 0.000 0.330 108 Y C -0.383 175.191 175.900 -0.543 0.000 1.133 108 Y CA -0.322 57.652 58.100 -0.210 0.000 1.152 108 Y CB 1.535 39.931 38.460 -0.106 0.000 1.215 108 Y HN 0.596 nan 8.280 nan 0.000 0.466 109 F N 0.572 120.595 119.950 0.122 0.000 2.588 109 F HA 0.573 5.100 4.527 -0.001 0.000 0.314 109 F C -0.430 175.388 175.800 0.030 0.000 1.069 109 F CA -1.007 56.989 58.000 -0.007 0.000 0.931 109 F CB 2.349 41.275 39.000 -0.123 0.000 1.260 109 F HN 0.535 nan 8.300 nan 0.000 0.465 110 E N 0.033 120.358 120.200 0.209 0.000 2.445 110 E HA 0.676 5.026 4.350 -0.001 0.000 0.279 110 E C 0.122 176.790 176.600 0.112 0.000 1.018 110 E CA -0.886 55.592 56.400 0.130 0.000 0.816 110 E CB 1.666 31.415 29.700 0.082 0.000 1.356 110 E HN 0.873 nan 8.360 nan 0.000 0.462 111 G N 1.704 110.551 108.800 0.078 0.000 2.611 111 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.301 111 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.301 111 G C 0.088 175.032 174.900 0.074 0.000 1.233 111 G CA 0.708 45.848 45.100 0.066 0.000 0.993 111 G HN 0.796 nan 8.290 nan 0.000 0.553 112 D N 2.097 122.545 120.400 0.081 0.000 2.934 112 D HA 0.277 4.917 4.640 -0.001 0.000 0.237 112 D C 0.964 177.342 176.300 0.131 0.000 1.158 112 D CA 0.338 54.390 54.000 0.086 0.000 0.971 112 D CB -1.247 39.599 40.800 0.076 0.000 1.123 112 D HN 0.452 nan 8.370 nan 0.000 0.467 113 N N 1.171 119.949 118.700 0.131 0.000 2.714 113 N HA -0.270 4.470 4.740 -0.001 0.000 0.252 113 N C -0.682 175.025 175.510 0.329 0.000 1.014 113 N CA 0.654 53.808 53.050 0.173 0.000 0.735 113 N CB -0.986 37.591 38.487 0.150 0.000 0.924 113 N HN 0.550 nan 8.380 nan 0.000 0.540 114 E N 0.304 120.656 120.200 0.254 0.000 2.223 114 E HA 0.244 4.593 4.350 -0.001 0.000 0.282 114 E C 0.180 176.830 176.600 0.082 0.000 1.046 114 E CA -0.328 56.181 56.400 0.183 0.000 0.857 114 E CB 0.500 30.264 29.700 0.106 0.000 1.055 114 E HN 0.295 nan 8.360 nan 0.000 0.409 115 M N 6.059 125.630 119.600 -0.048 0.000 2.146 115 M HA 0.212 4.692 4.480 -0.001 0.000 0.352 115 M C -0.723 175.416 176.300 -0.269 0.000 1.343 115 M CA 0.325 55.334 55.300 -0.486 0.000 1.115 115 M CB -0.174 32.191 32.600 -0.393 0.000 1.657 115 M HN 0.742 nan 8.290 nan 0.000 0.471 116 K N 0.000 120.226 120.400 -0.289 0.000 2.780 116 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 116 K CA 0.000 56.209 56.287 -0.130 0.000 0.838 116 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543