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 3nnn_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVRVLVVEDE RDLADLITEA LKKEMFTVDV CYDGEEGMYM ALNEPFDVVI DATA SEQUENCE LDIMLPVHDG WEILKSMRES GVNTPVLMLT ALSDVEYRVK GLNMGADDYL DATA SEQUENCE PKPFDLRELI ARVRALIRR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.527 175.510 0.029 0.000 1.280 2 N CA 0.000 53.074 53.050 0.040 0.000 0.885 2 N CB 0.000 38.515 38.487 0.047 0.000 1.341 3 V N 1.897 121.845 119.914 0.056 0.000 2.482 3 V HA 0.514 4.630 4.120 -0.008 0.000 0.295 3 V C -0.901 175.189 176.094 -0.007 0.000 1.026 3 V CA -0.456 61.822 62.300 -0.035 0.000 0.856 3 V CB 1.396 33.111 31.823 -0.179 0.000 1.001 3 V HN 0.165 nan 8.190 nan 0.000 0.424 4 R N 3.295 123.791 120.500 -0.007 0.000 2.338 4 R HA 0.771 5.107 4.340 -0.008 0.000 0.317 4 R C -0.912 175.494 176.300 0.178 0.000 0.968 4 R CA -0.404 55.757 56.100 0.101 0.000 0.849 4 R CB 1.891 32.222 30.300 0.052 0.000 1.128 4 R HN 0.499 nan 8.270 nan 0.000 0.448 5 V N 4.111 124.118 119.914 0.154 0.000 2.540 5 V HA 0.425 4.540 4.120 -0.008 0.000 0.302 5 V C -0.928 175.071 176.094 -0.158 0.000 1.035 5 V CA -0.992 61.304 62.300 -0.007 0.000 0.873 5 V CB 1.871 33.649 31.823 -0.074 0.000 0.992 5 V HN 0.496 nan 8.190 nan 0.000 0.428 6 L N 6.048 126.925 121.223 -0.577 0.000 2.295 6 L HA 0.735 5.070 4.340 -0.008 0.000 0.285 6 L C -0.533 176.063 176.870 -0.458 0.000 1.035 6 L CA 0.079 54.398 54.840 -0.869 0.000 0.806 6 L CB 1.700 42.756 42.059 -1.673 0.000 1.214 6 L HN 0.455 nan 8.230 nan 0.000 0.426 7 V N 5.819 125.531 119.914 -0.337 0.000 2.448 7 V HA 0.529 4.644 4.120 -0.008 0.000 0.295 7 V C -0.640 175.301 176.094 -0.255 0.000 1.025 7 V CA -0.648 61.500 62.300 -0.253 0.000 0.859 7 V CB 1.853 33.565 31.823 -0.186 0.000 0.988 7 V HN 0.507 nan 8.190 nan 0.000 0.431 8 V N 4.287 124.067 119.914 -0.222 0.000 2.349 8 V HA 0.683 4.798 4.120 -0.008 0.000 0.284 8 V C -0.569 175.437 176.094 -0.146 0.000 1.014 8 V CA -0.381 61.807 62.300 -0.186 0.000 0.826 8 V CB 1.429 33.154 31.823 -0.163 0.000 1.009 8 V HN 0.989 nan 8.190 nan 0.000 0.431 9 E N 3.370 123.501 120.200 -0.115 0.000 2.311 9 E HA 0.284 4.630 4.350 -0.008 0.000 0.281 9 E C 0.314 176.938 176.600 0.040 0.000 0.905 9 E CA -0.456 55.917 56.400 -0.046 0.000 0.778 9 E CB 1.641 31.324 29.700 -0.028 0.000 1.240 9 E HN 0.582 nan 8.360 nan 0.000 0.410 10 D N 3.352 123.779 120.400 0.045 0.000 2.234 10 D HA -0.114 4.521 4.640 -0.008 0.000 0.205 10 D C -0.341 176.020 176.300 0.101 0.000 0.962 10 D CA 0.399 54.452 54.000 0.089 0.000 0.855 10 D CB 0.203 41.026 40.800 0.038 0.000 0.951 10 D HN 0.515 nan 8.370 nan 0.000 0.500 11 E N 1.447 121.691 120.200 0.074 0.000 1.858 11 E HA 0.092 4.438 4.350 -0.008 0.000 0.267 11 E C 0.946 177.605 176.600 0.099 0.000 1.215 11 E CA -0.224 56.210 56.400 0.057 0.000 0.952 11 E CB 0.684 30.406 29.700 0.037 0.000 1.058 11 E HN 0.235 nan 8.360 nan 0.000 0.407 12 R N 1.916 122.466 120.500 0.084 0.000 2.162 12 R HA -0.231 4.105 4.340 -0.008 0.000 0.245 12 R C 1.261 177.622 176.300 0.103 0.000 1.129 12 R CA 1.789 57.934 56.100 0.076 0.000 0.940 12 R CB -0.172 29.998 30.300 -0.217 0.000 0.875 12 R HN 0.399 nan 8.270 nan 0.000 0.437 13 D N 0.600 121.021 120.400 0.036 0.000 2.123 13 D HA -0.158 4.477 4.640 -0.008 0.000 0.196 13 D C 1.879 178.216 176.300 0.063 0.000 0.992 13 D CA 0.955 54.977 54.000 0.037 0.000 0.833 13 D CB -0.265 40.541 40.800 0.009 0.000 0.954 13 D HN 0.061 nan 8.370 nan 0.000 0.455 14 L N 0.735 121.999 121.223 0.068 0.000 2.027 14 L HA -0.050 4.286 4.340 -0.008 0.000 0.206 14 L C 2.171 179.108 176.870 0.112 0.000 1.074 14 L CA 1.794 56.686 54.840 0.086 0.000 0.745 14 L CB -0.757 41.353 42.059 0.085 0.000 0.898 14 L HN -0.017 nan 8.230 nan 0.000 0.433 15 A N -0.601 122.291 122.820 0.121 0.000 1.917 15 A HA -0.263 4.053 4.320 -0.008 0.000 0.219 15 A C 1.993 179.640 177.584 0.104 0.000 1.182 15 A CA 2.137 54.236 52.037 0.103 0.000 0.633 15 A CB -0.918 18.174 19.000 0.153 0.000 0.819 15 A HN 0.584 nan 8.150 nan 0.000 0.448 16 D N -0.250 120.240 120.400 0.149 0.000 2.144 16 D HA -0.113 4.523 4.640 -0.008 0.000 0.200 16 D C 1.905 178.252 176.300 0.079 0.000 0.978 16 D CA 0.717 54.788 54.000 0.119 0.000 0.833 16 D CB -0.356 40.514 40.800 0.117 0.000 0.961 16 D HN 0.319 nan 8.370 nan 0.000 0.470 17 L N 1.298 122.569 121.223 0.080 0.000 2.017 17 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 17 L C 2.247 179.167 176.870 0.084 0.000 1.073 17 L CA 1.316 56.200 54.840 0.074 0.000 0.745 17 L CB -0.818 41.288 42.059 0.079 0.000 0.894 17 L HN -0.010 nan 8.230 nan 0.000 0.432 18 I N -0.342 120.285 120.570 0.096 0.000 2.163 18 I HA -0.330 3.836 4.170 -0.008 0.000 0.243 18 I C 2.398 178.538 176.117 0.037 0.000 1.085 18 I CA 1.752 63.093 61.300 0.069 0.000 1.347 18 I CB -0.635 37.383 38.000 0.029 0.000 1.044 18 I HN 0.266 nan 8.210 nan 0.000 0.408 19 T N 0.143 114.715 114.554 0.031 0.000 2.684 19 T HA -0.173 4.173 4.350 -0.008 0.000 0.267 19 T C 1.836 176.558 174.700 0.038 0.000 1.036 19 T CA 1.278 63.395 62.100 0.027 0.000 1.148 19 T CB -0.208 68.673 68.868 0.022 0.000 0.863 19 T HN 0.279 nan 8.240 nan 0.000 0.436 20 E N 1.163 121.387 120.200 0.039 0.000 2.077 20 E HA -0.044 4.302 4.350 -0.008 0.000 0.193 20 E C 2.553 179.164 176.600 0.019 0.000 0.989 20 E CA 1.191 57.609 56.400 0.029 0.000 0.800 20 E CB -0.624 29.094 29.700 0.030 0.000 0.746 20 E HN 0.517 nan 8.360 nan 0.000 0.452 21 A N 1.042 123.879 122.820 0.029 0.000 1.902 21 A HA -0.149 4.166 4.320 -0.008 0.000 0.217 21 A C 2.415 180.002 177.584 0.005 0.000 1.181 21 A CA 1.227 53.276 52.037 0.020 0.000 0.623 21 A CB -0.720 18.307 19.000 0.045 0.000 0.818 21 A HN 0.197 nan 8.150 nan 0.000 0.443 22 L N -0.907 120.341 121.223 0.041 0.000 2.056 22 L HA -0.183 4.152 4.340 -0.008 0.000 0.207 22 L C 2.516 179.397 176.870 0.018 0.000 1.078 22 L CA 1.723 56.623 54.840 0.100 0.000 0.749 22 L CB -0.416 41.748 42.059 0.173 0.000 0.901 22 L HN 0.312 nan 8.230 nan 0.000 0.433 23 K N 0.159 120.571 120.400 0.020 0.000 2.209 23 K HA -0.204 4.112 4.320 -0.008 0.000 0.204 23 K C 2.072 178.623 176.600 -0.082 0.000 1.048 23 K CA 1.070 57.354 56.287 -0.005 0.000 0.940 23 K CB -0.070 32.441 32.500 0.018 0.000 0.729 23 K HN 0.105 nan 8.250 nan 0.000 0.451 24 K N 0.929 121.276 120.400 -0.088 0.000 2.362 24 K HA -0.092 4.224 4.320 -0.008 0.000 0.200 24 K C 1.151 177.635 176.600 -0.193 0.000 1.046 24 K CA 0.883 57.108 56.287 -0.104 0.000 0.952 24 K CB 0.333 32.794 32.500 -0.065 0.000 0.753 24 K HN 0.001 nan 8.250 nan 0.000 0.466 25 E N 0.007 120.001 120.200 -0.344 0.000 2.489 25 E HA 0.014 4.359 4.350 -0.008 0.000 0.193 25 E C -0.048 176.093 176.600 -0.765 0.000 1.057 25 E CA 0.195 56.218 56.400 -0.628 0.000 0.866 25 E CB 0.492 29.578 29.700 -1.023 0.000 0.916 25 E HN 0.223 nan 8.360 nan 0.000 0.500 26 M N -0.621 118.716 119.600 -0.438 0.000 2.790 26 M HA -0.182 4.293 4.480 -0.008 0.000 0.218 26 M C -0.931 175.325 176.300 -0.073 0.000 0.488 26 M CA 0.559 55.727 55.300 -0.219 0.000 0.710 26 M CB -2.690 29.817 32.600 -0.155 0.000 2.629 26 M HN -0.096 nan 8.290 nan 0.000 0.650 27 F N -0.211 119.744 119.950 0.008 0.000 2.458 27 F HA 0.608 5.130 4.527 -0.008 0.000 0.330 27 F C 1.316 177.127 175.800 0.019 0.000 1.082 27 F CA -1.208 56.800 58.000 0.012 0.000 0.995 27 F CB 1.090 40.095 39.000 0.009 0.000 1.170 27 F HN -0.107 nan 8.300 nan 0.000 0.478 28 T N 2.934 117.628 114.554 0.235 0.000 2.761 28 T HA 0.484 4.829 4.350 -0.008 0.000 0.296 28 T C -0.344 174.447 174.700 0.152 0.000 0.934 28 T CA -0.292 61.895 62.100 0.145 0.000 1.091 28 T CB 0.399 69.328 68.868 0.103 0.000 0.896 28 T HN 0.272 nan 8.240 nan 0.000 0.515 29 V N 4.429 124.416 119.914 0.122 0.000 2.487 29 V HA 0.381 4.496 4.120 -0.008 0.000 0.298 29 V C -0.239 175.898 176.094 0.072 0.000 1.028 29 V CA -0.964 61.392 62.300 0.094 0.000 0.860 29 V CB 1.957 33.821 31.823 0.069 0.000 0.991 29 V HN 0.816 nan 8.190 nan 0.000 0.427 30 D N 2.660 123.103 120.400 0.071 0.000 2.256 30 D HA 0.497 5.133 4.640 -0.008 0.000 0.240 30 D C -0.988 175.260 176.300 -0.087 0.000 1.062 30 D CA -0.034 53.994 54.000 0.047 0.000 0.832 30 D CB 2.795 43.708 40.800 0.187 0.000 1.135 30 D HN 0.376 nan 8.370 nan 0.000 0.484 31 V N 2.976 122.813 119.914 -0.128 0.000 2.555 31 V HA 0.463 4.578 4.120 -0.008 0.000 0.302 31 V C -0.906 174.937 176.094 -0.419 0.000 1.038 31 V CA -0.320 61.812 62.300 -0.281 0.000 0.887 31 V CB 1.530 33.170 31.823 -0.305 0.000 0.991 31 V HN 0.689 nan 8.190 nan 0.000 0.434 32 C N 5.680 124.708 119.300 -0.453 0.000 2.507 32 C HA 0.550 5.006 4.460 -0.008 0.000 0.319 32 C C 0.038 174.737 174.990 -0.484 0.000 1.208 32 C CA -0.546 58.238 59.018 -0.389 0.000 1.619 32 C CB 1.271 28.913 27.740 -0.163 0.000 2.230 32 C HN 0.939 nan 8.230 nan 0.000 0.492 33 Y N 0.692 120.989 120.300 -0.006 0.000 2.485 33 Y HA 0.248 4.794 4.550 -0.006 0.000 0.260 33 Y C 0.534 176.426 175.900 -0.013 0.000 1.173 33 Y CA -0.369 57.724 58.100 -0.012 0.000 1.252 33 Y CB -0.218 38.238 38.460 -0.007 0.000 1.123 33 Y HN 0.828 nan 8.280 nan 0.000 0.524 34 D N -3.573 116.871 120.400 0.073 0.000 2.609 34 D HA 0.355 4.991 4.640 -0.008 0.000 0.239 34 D C 0.969 177.286 176.300 0.029 0.000 1.229 34 D CA -0.736 53.293 54.000 0.049 0.000 0.808 34 D CB 0.719 41.553 40.800 0.056 0.000 1.448 34 D HN -0.067 nan 8.370 nan 0.000 0.433 35 G N -0.498 108.320 108.800 0.029 0.000 2.598 35 G HA2 -0.178 3.778 3.960 -0.008 0.000 0.215 35 G HA3 -0.178 3.778 3.960 -0.008 0.000 0.215 35 G C 0.918 175.905 174.900 0.144 0.000 1.131 35 G CA 0.568 45.711 45.100 0.072 0.000 0.785 35 G HN 0.612 nan 8.290 nan 0.000 0.539 36 E N 0.228 120.482 120.200 0.090 0.000 2.016 36 E HA -0.095 4.251 4.350 -0.008 0.000 0.190 36 E C 2.176 178.873 176.600 0.162 0.000 0.985 36 E CA 0.877 57.355 56.400 0.130 0.000 0.802 36 E CB -0.131 29.590 29.700 0.035 0.000 0.762 36 E HN 0.528 nan 8.360 nan 0.000 0.448 37 E N -0.529 119.741 120.200 0.117 0.000 2.152 37 E HA -0.114 4.231 4.350 -0.008 0.000 0.192 37 E C 1.918 178.612 176.600 0.157 0.000 0.983 37 E CA 0.854 57.348 56.400 0.156 0.000 0.818 37 E CB -0.166 29.599 29.700 0.107 0.000 0.758 37 E HN 0.357 nan 8.360 nan 0.000 0.467 38 G N 1.423 110.271 108.800 0.080 0.000 2.459 38 G HA2 -0.350 3.606 3.960 -0.008 0.000 0.217 38 G HA3 -0.350 3.606 3.960 -0.008 0.000 0.217 38 G C 1.480 176.405 174.900 0.041 0.000 1.183 38 G CA 1.237 46.348 45.100 0.018 0.000 0.776 38 G HN 0.281 nan 8.290 nan 0.000 0.552 39 M N -0.426 119.230 119.600 0.093 0.000 2.073 39 M HA -0.110 4.366 4.480 -0.008 0.000 0.258 39 M C 2.309 178.662 176.300 0.089 0.000 1.070 39 M CA 1.827 57.168 55.300 0.069 0.000 1.103 39 M CB -0.806 31.844 32.600 0.083 0.000 1.321 39 M HN 0.331 nan 8.290 nan 0.000 0.405 40 Y N 0.272 120.600 120.300 0.046 0.000 2.081 40 Y HA -0.306 4.239 4.550 -0.008 0.000 0.280 40 Y C 1.990 177.929 175.900 0.065 0.000 1.163 40 Y CA 2.422 60.551 58.100 0.049 0.000 1.135 40 Y CB -0.419 38.072 38.460 0.052 0.000 0.970 40 Y HN 0.268 nan 8.280 nan 0.000 0.498 41 M N -0.216 119.332 119.600 -0.086 0.000 2.117 41 M HA -0.146 4.330 4.480 -0.008 0.000 0.262 41 M C 2.419 178.756 176.300 0.061 0.000 1.065 41 M CA 1.676 56.938 55.300 -0.062 0.000 1.114 41 M CB -1.488 31.171 32.600 0.097 0.000 1.361 41 M HN 0.491 nan 8.290 nan 0.000 0.408 42 A N -0.389 122.437 122.820 0.009 0.000 2.066 42 A HA -0.006 4.310 4.320 -0.008 0.000 0.218 42 A C 2.079 179.669 177.584 0.011 0.000 1.157 42 A CA 0.956 53.009 52.037 0.027 0.000 0.670 42 A CB -0.481 18.495 19.000 -0.040 0.000 0.804 42 A HN 0.492 nan 8.150 nan 0.000 0.453 43 L N -1.353 119.838 121.223 -0.053 0.000 2.638 43 L HA 0.173 4.508 4.340 -0.008 0.000 0.232 43 L C 1.325 178.126 176.870 -0.115 0.000 1.099 43 L CA 0.143 54.946 54.840 -0.062 0.000 0.883 43 L CB 0.083 42.117 42.059 -0.041 0.000 1.136 43 L HN 0.329 nan 8.230 nan 0.000 0.492 44 N N -1.230 117.333 118.700 -0.228 0.000 2.239 44 N HA 0.113 4.849 4.740 -0.008 0.000 0.208 44 N C 0.037 175.406 175.510 -0.235 0.000 1.200 44 N CA 0.188 53.077 53.050 -0.268 0.000 0.895 44 N CB 1.412 39.605 38.487 -0.491 0.000 1.085 44 N HN 0.131 nan 8.380 nan 0.000 0.500 45 E N 1.711 121.781 120.200 -0.217 0.000 2.195 45 E HA 0.374 4.719 4.350 -0.008 0.000 0.271 45 E C -2.450 173.897 176.600 -0.421 0.000 0.923 45 E CA -1.853 54.359 56.400 -0.312 0.000 0.790 45 E CB 2.169 31.662 29.700 -0.346 0.000 1.155 45 E HN 0.033 nan 8.360 nan 0.000 0.402 46 P HA 0.340 nan 4.420 nan 0.000 0.282 46 P C -0.959 175.926 177.300 -0.692 0.000 1.262 46 P CA -0.094 62.762 63.100 -0.406 0.000 0.773 46 P CB 0.319 31.860 31.700 -0.265 0.000 0.879 47 F N 0.675 120.579 119.950 -0.076 0.000 2.620 47 F HA 0.301 4.824 4.527 -0.006 0.000 0.320 47 F C 1.338 177.084 175.800 -0.089 0.000 1.069 47 F CA -0.520 57.430 58.000 -0.084 0.000 0.953 47 F CB 1.510 40.456 39.000 -0.090 0.000 1.322 47 F HN 0.181 nan 8.300 nan 0.000 0.479 48 D N 0.044 120.509 120.400 0.109 0.000 2.324 48 D HA 0.187 4.822 4.640 -0.008 0.000 0.212 48 D C -0.350 175.931 176.300 -0.032 0.000 0.984 48 D CA 1.172 55.167 54.000 -0.008 0.000 0.885 48 D CB 1.155 41.906 40.800 -0.082 0.000 0.996 48 D HN 0.046 nan 8.370 nan 0.000 0.505 49 V N 0.841 120.737 119.914 -0.031 0.000 2.932 49 V HA 0.305 4.421 4.120 -0.008 0.000 0.307 49 V C -0.651 175.362 176.094 -0.136 0.000 1.147 49 V CA -0.870 61.375 62.300 -0.090 0.000 0.951 49 V CB 3.118 34.852 31.823 -0.148 0.000 1.031 49 V HN -0.293 nan 8.190 nan 0.000 0.426 50 V N 4.879 124.701 119.914 -0.154 0.000 2.407 50 V HA 0.508 4.624 4.120 -0.008 0.000 0.291 50 V C -0.318 175.654 176.094 -0.204 0.000 1.018 50 V CA -0.328 61.833 62.300 -0.231 0.000 0.842 50 V CB 1.652 33.355 31.823 -0.200 0.000 0.996 50 V HN 0.684 nan 8.190 nan 0.000 0.426 51 I N 5.978 126.409 120.570 -0.231 0.000 2.304 51 I HA 0.360 4.525 4.170 -0.008 0.000 0.291 51 I C -0.726 175.255 176.117 -0.227 0.000 1.018 51 I CA -0.409 60.759 61.300 -0.220 0.000 1.260 51 I CB 1.342 39.212 38.000 -0.217 0.000 1.390 51 I HN 0.345 nan 8.210 nan 0.000 0.475 52 L N 6.781 127.867 121.223 -0.228 0.000 2.325 52 L HA 0.412 4.747 4.340 -0.008 0.000 0.281 52 L C -0.313 176.398 176.870 -0.266 0.000 1.004 52 L CA -0.228 54.475 54.840 -0.229 0.000 0.823 52 L CB 1.534 43.468 42.059 -0.208 0.000 1.236 52 L HN 0.453 nan 8.230 nan 0.000 0.415 53 D N 2.763 123.025 120.400 -0.229 0.000 2.329 53 D HA 0.219 4.854 4.640 -0.008 0.000 0.246 53 D C 0.939 177.064 176.300 -0.293 0.000 1.111 53 D CA -0.196 53.666 54.000 -0.231 0.000 0.941 53 D CB 0.996 41.706 40.800 -0.150 0.000 1.169 53 D HN 0.318 nan 8.370 nan 0.000 0.441 54 I N 0.953 121.314 120.570 -0.349 0.000 2.490 54 I HA 0.002 4.167 4.170 -0.008 0.000 0.234 54 I C 1.119 177.060 176.117 -0.294 0.000 1.066 54 I CA 0.583 61.592 61.300 -0.485 0.000 1.405 54 I CB -0.742 36.870 38.000 -0.647 0.000 1.191 54 I HN 0.455 nan 8.210 nan 0.000 0.433 55 M N 2.852 122.335 119.600 -0.195 0.000 2.612 55 M HA 0.121 4.596 4.480 -0.008 0.000 0.336 55 M C -0.906 175.353 176.300 -0.068 0.000 1.699 55 M CA 0.850 56.095 55.300 -0.092 0.000 1.284 55 M CB -0.249 32.315 32.600 -0.059 0.000 1.957 55 M HN 0.091 nan 8.290 nan 0.000 0.456 56 L N 4.402 125.598 121.223 -0.045 0.000 2.376 56 L HA 0.675 5.010 4.340 -0.008 0.000 0.258 56 L C -2.404 174.462 176.870 -0.007 0.000 1.013 56 L CA -2.255 52.570 54.840 -0.025 0.000 0.822 56 L CB 2.162 44.203 42.059 -0.031 0.000 1.388 56 L HN 0.328 nan 8.230 nan 0.000 0.413 57 P HA 0.297 nan 4.420 nan 0.000 0.271 57 P C 0.374 177.643 177.300 -0.052 0.000 1.216 57 P CA 0.012 63.101 63.100 -0.019 0.000 0.776 57 P CB 1.082 32.777 31.700 -0.010 0.000 0.881 58 V N 0.426 120.282 119.914 -0.097 0.000 0.609 58 V HA -0.299 3.817 4.120 -0.008 0.000 0.092 58 V C 0.394 176.299 176.094 -0.315 0.000 1.683 58 V CA 1.736 63.885 62.300 -0.251 0.000 3.346 58 V CB -1.917 29.715 31.823 -0.318 0.000 0.626 58 V HN 0.703 nan 8.190 nan 0.000 0.642 59 H N 1.670 120.757 119.070 0.027 0.000 2.495 59 H HA 0.616 5.171 4.556 -0.003 0.000 0.348 59 H C -0.482 174.855 175.328 0.016 0.000 1.113 59 H CA -0.320 55.748 56.048 0.033 0.000 1.195 59 H CB 1.551 31.334 29.762 0.035 0.000 1.521 59 H HN 0.846 nan 8.280 nan 0.000 0.509 60 D N 0.293 120.790 120.400 0.160 0.000 2.387 60 D HA 0.130 4.765 4.640 -0.008 0.000 0.251 60 D C 1.559 177.848 176.300 -0.018 0.000 1.141 60 D CA -0.525 53.503 54.000 0.047 0.000 0.987 60 D CB 0.572 41.423 40.800 0.084 0.000 1.116 60 D HN 0.551 nan 8.370 nan 0.000 0.491 61 G N -0.321 108.356 108.800 -0.205 0.000 2.469 61 G HA2 -0.282 3.674 3.960 -0.008 0.000 0.220 61 G HA3 -0.282 3.674 3.960 -0.008 0.000 0.220 61 G C 1.045 175.867 174.900 -0.130 0.000 1.136 61 G CA 0.521 45.468 45.100 -0.255 0.000 0.759 61 G HN 0.703 nan 8.290 nan 0.000 0.562 62 W N 0.837 122.164 121.300 0.044 0.000 2.332 62 W HA 0.000 4.656 4.660 -0.008 0.000 0.321 62 W C 2.790 179.326 176.519 0.028 0.000 1.219 62 W CA 0.892 58.267 57.345 0.050 0.000 1.277 62 W CB -0.237 29.263 29.460 0.066 0.000 1.161 62 W HN 0.261 nan 8.180 nan 0.000 0.476 63 E N 0.458 120.818 120.200 0.265 0.000 2.058 63 E HA -0.237 4.108 4.350 -0.008 0.000 0.194 63 E C 1.939 178.564 176.600 0.041 0.000 0.997 63 E CA 1.777 58.253 56.400 0.126 0.000 0.801 63 E CB -0.532 29.230 29.700 0.104 0.000 0.746 63 E HN 0.367 nan 8.360 nan 0.000 0.450 64 I N 0.751 121.339 120.570 0.028 0.000 2.179 64 I HA -0.263 3.903 4.170 -0.008 0.000 0.242 64 I C 2.532 178.651 176.117 0.003 0.000 1.088 64 I CA 0.612 61.904 61.300 -0.012 0.000 1.357 64 I CB -0.262 37.723 38.000 -0.024 0.000 1.051 64 I HN 0.140 nan 8.210 nan 0.000 0.409 65 L N 1.299 122.543 121.223 0.035 0.000 1.989 65 L HA -0.222 4.114 4.340 -0.008 0.000 0.211 65 L C 2.417 179.319 176.870 0.053 0.000 1.071 65 L CA 1.979 56.848 54.840 0.048 0.000 0.749 65 L CB -0.657 41.461 42.059 0.097 0.000 0.890 65 L HN 0.055 nan 8.230 nan 0.000 0.431 66 K N -0.580 119.866 120.400 0.077 0.000 2.103 66 K HA -0.115 4.200 4.320 -0.008 0.000 0.207 66 K C 1.986 178.600 176.600 0.024 0.000 1.048 66 K CA 1.668 57.988 56.287 0.055 0.000 0.930 66 K CB -0.335 32.204 32.500 0.065 0.000 0.716 66 K HN 0.372 nan 8.250 nan 0.000 0.444 67 S N 1.095 116.799 115.700 0.007 0.000 2.382 67 S HA -0.124 4.342 4.470 -0.008 0.000 0.228 67 S C 1.948 176.543 174.600 -0.008 0.000 1.027 67 S CA 1.325 59.517 58.200 -0.014 0.000 0.991 67 S CB -0.167 63.005 63.200 -0.048 0.000 0.823 67 S HN 0.225 nan 8.310 nan 0.000 0.469 68 M N 0.879 120.477 119.600 -0.004 0.000 2.067 68 M HA -0.066 4.409 4.480 -0.008 0.000 0.260 68 M C 2.364 178.666 176.300 0.003 0.000 1.069 68 M CA 1.239 56.538 55.300 -0.002 0.000 1.117 68 M CB -0.294 32.305 32.600 -0.001 0.000 1.334 68 M HN 0.074 nan 8.290 nan 0.000 0.407 69 R N 0.589 121.095 120.500 0.011 0.000 2.096 69 R HA -0.086 4.249 4.340 -0.008 0.000 0.235 69 R C 1.787 178.092 176.300 0.008 0.000 1.127 69 R CA 1.321 57.428 56.100 0.012 0.000 0.968 69 R CB -0.974 29.338 30.300 0.021 0.000 0.861 69 R HN 0.557 nan 8.270 nan 0.000 0.440 70 E N 0.309 120.513 120.200 0.007 0.000 2.268 70 E HA -0.042 4.304 4.350 -0.008 0.000 0.195 70 E C 1.001 177.601 176.600 0.001 0.000 0.995 70 E CA 0.867 57.270 56.400 0.004 0.000 0.836 70 E CB 0.119 29.822 29.700 0.004 0.000 0.763 70 E HN 0.147 nan 8.360 nan 0.000 0.491 71 S N -0.959 114.740 115.700 -0.001 0.000 2.577 71 S HA 0.178 4.643 4.470 -0.008 0.000 0.219 71 S C 1.164 175.761 174.600 -0.005 0.000 0.962 71 S CA 0.419 58.617 58.200 -0.004 0.000 0.921 71 S CB 1.039 64.234 63.200 -0.007 0.000 0.789 71 S HN 0.480 nan 8.310 nan 0.000 0.497 72 G N 1.144 109.942 108.800 -0.003 0.000 2.179 72 G HA2 -0.253 3.703 3.960 -0.008 0.000 0.260 72 G HA3 -0.253 3.703 3.960 -0.008 0.000 0.260 72 G C 0.143 175.040 174.900 -0.004 0.000 0.977 72 G CA 0.056 45.154 45.100 -0.003 0.000 0.641 72 G HN 0.430 nan 8.290 nan 0.000 0.533 73 V N 1.552 121.464 119.914 -0.004 0.000 2.370 73 V HA 0.213 4.329 4.120 -0.008 0.000 0.257 73 V C 1.298 177.393 176.094 0.002 0.000 1.064 73 V CA 0.654 62.953 62.300 -0.002 0.000 0.975 73 V CB 0.986 32.809 31.823 0.000 0.000 1.067 73 V HN 0.480 nan 8.190 nan 0.000 0.485 74 N N 3.079 121.779 118.700 -0.000 0.000 2.313 74 N HA 0.014 4.749 4.740 -0.008 0.000 0.207 74 N C 0.361 175.871 175.510 0.000 0.000 1.141 74 N CA -0.314 52.737 53.050 0.001 0.000 0.830 74 N CB 0.265 38.751 38.487 -0.001 0.000 1.008 74 N HN 0.664 nan 8.380 nan 0.000 0.481 75 T N 2.508 117.064 114.554 0.004 0.000 2.933 75 T HA 0.042 4.388 4.350 -0.008 0.000 0.306 75 T C -2.434 172.261 174.700 -0.007 0.000 1.045 75 T CA -0.469 61.633 62.100 0.005 0.000 1.143 75 T CB 0.931 69.817 68.868 0.030 0.000 1.003 75 T HN 0.151 nan 8.240 nan 0.000 0.540 76 P HA 0.188 nan 4.420 nan 0.000 0.264 76 P C -0.928 176.347 177.300 -0.042 0.000 1.193 76 P CA -0.088 62.996 63.100 -0.027 0.000 0.763 76 P CB 0.426 32.104 31.700 -0.037 0.000 0.810 77 V N 5.534 125.427 119.914 -0.035 0.000 2.495 77 V HA 0.429 4.544 4.120 -0.008 0.000 0.298 77 V C -0.031 176.029 176.094 -0.058 0.000 1.031 77 V CA -0.631 61.637 62.300 -0.054 0.000 0.871 77 V CB 1.826 33.628 31.823 -0.034 0.000 0.988 77 V HN 0.405 nan 8.190 nan 0.000 0.432 78 L N 5.613 126.775 121.223 -0.103 0.000 2.349 78 L HA 0.653 4.988 4.340 -0.008 0.000 0.278 78 L C -0.613 176.141 176.870 -0.194 0.000 0.996 78 L CA -0.431 54.336 54.840 -0.122 0.000 0.825 78 L CB 1.587 43.564 42.059 -0.136 0.000 1.243 78 L HN 0.638 nan 8.230 nan 0.000 0.412 79 M N 6.022 125.473 119.600 -0.248 0.000 2.209 79 M HA 0.414 4.890 4.480 -0.008 0.000 0.355 79 M C -1.001 174.991 176.300 -0.513 0.000 1.171 79 M CA -0.257 54.792 55.300 -0.418 0.000 1.069 79 M CB 1.662 33.930 32.600 -0.553 0.000 1.622 79 M HN 0.463 nan 8.290 nan 0.000 0.459 80 L N 2.468 123.436 121.223 -0.425 0.000 2.372 80 L HA 0.607 4.942 4.340 -0.008 0.000 0.273 80 L C -0.531 176.174 176.870 -0.275 0.000 0.989 80 L CA -0.148 54.486 54.840 -0.343 0.000 0.841 80 L CB 1.869 43.725 42.059 -0.339 0.000 1.225 80 L HN 0.747 nan 8.230 nan 0.000 0.414 81 T N 1.023 115.429 114.554 -0.247 0.000 2.840 81 T HA 0.464 4.809 4.350 -0.008 0.000 0.317 81 T C 0.499 175.154 174.700 -0.074 0.000 1.401 81 T CA 0.342 62.330 62.100 -0.188 0.000 1.028 81 T CB 1.814 70.497 68.868 -0.308 0.000 1.317 81 T HN 0.510 nan 8.240 nan 0.000 0.495 82 A N 2.145 124.928 122.820 -0.062 0.000 2.167 82 A HA 0.297 4.613 4.320 -0.008 0.000 0.214 82 A C 0.727 178.285 177.584 -0.043 0.000 1.151 82 A CA 0.569 52.588 52.037 -0.029 0.000 0.735 82 A CB -0.473 18.506 19.000 -0.036 0.000 0.802 82 A HN 0.542 nan 8.150 nan 0.000 0.467 83 L N 1.816 122.980 121.223 -0.099 0.000 2.448 83 L HA 0.103 4.438 4.340 -0.008 0.000 0.278 83 L C 1.560 178.483 176.870 0.088 0.000 1.201 83 L CA 0.766 55.472 54.840 -0.223 0.000 1.036 83 L CB 0.166 41.937 42.059 -0.480 0.000 1.325 83 L HN 0.377 nan 8.230 nan 0.000 0.441 84 S N -1.243 114.535 115.700 0.130 0.000 2.503 84 S HA 0.102 4.568 4.470 -0.008 0.000 0.217 84 S C 0.613 175.359 174.600 0.244 0.000 0.999 84 S CA -0.480 57.853 58.200 0.221 0.000 0.914 84 S CB -0.162 63.125 63.200 0.144 0.000 0.782 84 S HN 0.478 nan 8.310 nan 0.000 0.520 85 D N 2.126 122.714 120.400 0.315 0.000 2.525 85 D HA 0.023 4.659 4.640 -0.008 0.000 0.235 85 D C 1.364 177.771 176.300 0.180 0.000 1.137 85 D CA 0.160 54.323 54.000 0.271 0.000 0.868 85 D CB 1.121 42.130 40.800 0.349 0.000 1.180 85 D HN 0.002 nan 8.370 nan 0.000 0.465 86 V N 3.382 123.335 119.914 0.066 0.000 2.380 86 V HA -0.297 3.819 4.120 -0.008 0.000 0.251 86 V C 1.951 178.002 176.094 -0.073 0.000 1.063 86 V CA 2.011 64.306 62.300 -0.008 0.000 1.055 86 V CB -0.240 31.576 31.823 -0.012 0.000 0.657 86 V HN 0.548 nan 8.190 nan 0.000 0.455 87 E N -0.764 119.373 120.200 -0.106 0.000 2.118 87 E HA -0.281 4.065 4.350 -0.008 0.000 0.195 87 E C 2.045 178.493 176.600 -0.254 0.000 0.992 87 E CA 2.048 58.319 56.400 -0.215 0.000 0.804 87 E CB -0.775 28.732 29.700 -0.322 0.000 0.741 87 E HN 0.775 nan 8.360 nan 0.000 0.458 88 Y N 1.588 121.855 120.300 -0.055 0.000 2.220 88 Y HA -0.028 4.519 4.550 -0.005 0.000 0.291 88 Y C 2.683 178.384 175.900 -0.332 0.000 1.129 88 Y CA 1.052 59.151 58.100 -0.002 0.000 1.161 88 Y CB -0.261 38.312 38.460 0.188 0.000 0.997 88 Y HN -0.033 nan 8.280 nan 0.000 0.522 89 R N -0.417 119.795 120.500 -0.479 0.000 2.083 89 R HA -0.151 4.185 4.340 -0.008 0.000 0.237 89 R C 2.124 178.160 176.300 -0.440 0.000 1.137 89 R CA 1.800 57.306 56.100 -0.990 0.000 0.951 89 R CB -1.166 28.857 30.300 -0.461 0.000 0.851 89 R HN 0.233 nan 8.270 nan 0.000 0.434 90 V N 1.814 121.597 119.914 -0.219 0.000 2.343 90 V HA -0.261 3.854 4.120 -0.008 0.000 0.247 90 V C 2.558 178.605 176.094 -0.078 0.000 1.051 90 V CA 1.835 64.065 62.300 -0.117 0.000 1.036 90 V CB -0.575 31.186 31.823 -0.102 0.000 0.654 90 V HN 0.344 nan 8.190 nan 0.000 0.451 91 K N 0.387 120.733 120.400 -0.091 0.000 2.032 91 K HA -0.191 4.124 4.320 -0.008 0.000 0.209 91 K C 2.189 178.842 176.600 0.089 0.000 1.048 91 K CA 1.925 58.161 56.287 -0.085 0.000 0.927 91 K CB -0.706 31.659 32.500 -0.226 0.000 0.712 91 K HN 0.485 nan 8.250 nan 0.000 0.441 92 G N 1.319 110.324 108.800 0.343 0.000 2.421 92 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.216 92 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.216 92 G C 1.543 176.631 174.900 0.313 0.000 1.171 92 G CA 0.933 46.395 45.100 0.605 0.000 0.775 92 G HN 0.229 nan 8.290 nan 0.000 0.543 93 L N 0.244 121.577 121.223 0.183 0.000 1.994 93 L HA -0.085 4.251 4.340 -0.008 0.000 0.208 93 L C 2.671 179.588 176.870 0.077 0.000 1.071 93 L CA 1.420 56.330 54.840 0.117 0.000 0.745 93 L CB -0.637 41.459 42.059 0.062 0.000 0.892 93 L HN 0.249 nan 8.230 nan 0.000 0.431 94 N N -0.417 118.309 118.700 0.043 0.000 2.205 94 N HA -0.248 4.488 4.740 -0.008 0.000 0.186 94 N C 1.871 177.399 175.510 0.031 0.000 1.015 94 N CA 1.157 54.218 53.050 0.019 0.000 0.862 94 N CB -0.117 38.362 38.487 -0.014 0.000 0.986 94 N HN 0.334 nan 8.380 nan 0.000 0.429 95 M N -0.515 119.122 119.600 0.062 0.000 2.492 95 M HA 0.016 4.491 4.480 -0.008 0.000 0.262 95 M C 0.798 177.148 176.300 0.084 0.000 1.090 95 M CA 1.056 56.401 55.300 0.075 0.000 1.110 95 M CB 0.499 33.177 32.600 0.130 0.000 1.407 95 M HN 0.266 nan 8.290 nan 0.000 0.470 96 G N -0.401 108.451 108.800 0.087 0.000 2.273 96 G HA2 -0.054 3.901 3.960 -0.008 0.000 0.162 96 G HA3 -0.054 3.901 3.960 -0.008 0.000 0.162 96 G C 0.078 175.023 174.900 0.075 0.000 1.006 96 G CA -0.125 45.017 45.100 0.069 0.000 0.704 96 G HN 0.706 nan 8.290 nan 0.000 0.487 97 A N 0.430 123.318 122.820 0.113 0.000 2.445 97 A HA 0.545 4.860 4.320 -0.008 0.000 0.242 97 A C 1.015 178.647 177.584 0.080 0.000 1.075 97 A CA 0.825 52.925 52.037 0.105 0.000 0.777 97 A CB 0.309 19.417 19.000 0.181 0.000 1.013 97 A HN 0.185 nan 8.150 nan 0.000 0.493 98 D N -0.445 119.984 120.400 0.049 0.000 2.327 98 D HA 0.057 4.693 4.640 -0.008 0.000 0.205 98 D C -0.336 175.990 176.300 0.045 0.000 0.989 98 D CA 0.914 54.935 54.000 0.035 0.000 0.873 98 D CB 0.482 41.288 40.800 0.010 0.000 0.955 98 D HN 0.620 nan 8.370 nan 0.000 0.515 99 D N -1.299 119.137 120.400 0.059 0.000 2.653 99 D HA 0.171 4.806 4.640 -0.008 0.000 0.258 99 D C -1.927 174.450 176.300 0.128 0.000 1.252 99 D CA -0.589 53.458 54.000 0.078 0.000 0.777 99 D CB 1.570 42.387 40.800 0.028 0.000 1.339 99 D HN -0.163 nan 8.370 nan 0.000 0.422 100 Y N 1.755 122.057 120.300 0.004 0.000 2.332 100 Y HA 0.516 5.062 4.550 -0.007 0.000 0.325 100 Y C -1.684 174.221 175.900 0.008 0.000 1.054 100 Y CA -0.892 57.214 58.100 0.009 0.000 1.119 100 Y CB 1.188 39.680 38.460 0.052 0.000 1.168 100 Y HN 0.288 nan 8.280 nan 0.000 0.439 101 L N 9.917 131.107 121.223 -0.054 0.000 2.345 101 L HA 0.658 4.993 4.340 -0.008 0.000 0.274 101 L C -2.596 174.267 176.870 -0.013 0.000 0.999 101 L CA -2.371 52.475 54.840 0.010 0.000 0.849 101 L CB 1.253 43.274 42.059 -0.064 0.000 1.220 101 L HN 0.355 nan 8.230 nan 0.000 0.422 102 P HA 0.155 nan 4.420 nan 0.000 0.272 102 P C -1.212 176.186 177.300 0.163 0.000 1.240 102 P CA -0.304 62.877 63.100 0.134 0.000 0.791 102 P CB 0.924 32.747 31.700 0.205 0.000 0.978 103 K N 1.344 121.829 120.400 0.141 0.000 2.118 103 K HA 0.457 4.772 4.320 -0.008 0.000 0.254 103 K C -1.901 174.732 176.600 0.054 0.000 0.961 103 K CA -1.818 54.557 56.287 0.146 0.000 0.876 103 K CB 0.257 32.824 32.500 0.112 0.000 1.077 103 K HN 0.443 nan 8.250 nan 0.000 0.440 104 P HA 0.118 nan 4.420 nan 0.000 0.275 104 P C -1.088 176.180 177.300 -0.053 0.000 1.228 104 P CA -0.270 62.758 63.100 -0.119 0.000 0.786 104 P CB 0.346 31.961 31.700 -0.141 0.000 0.927 105 F N -0.690 119.255 119.950 -0.008 0.000 2.556 105 F HA 0.567 5.088 4.527 -0.010 0.000 0.327 105 F C -0.336 175.463 175.800 -0.002 0.000 1.059 105 F CA -1.549 56.449 58.000 -0.004 0.000 0.953 105 F CB 0.848 39.839 39.000 -0.015 0.000 1.227 105 F HN 0.114 nan 8.300 nan 0.000 0.478 106 D N 2.139 122.689 120.400 0.249 0.000 2.249 106 D HA 0.110 4.745 4.640 -0.008 0.000 0.246 106 D C 0.819 177.295 176.300 0.293 0.000 1.114 106 D CA -0.237 53.859 54.000 0.161 0.000 0.854 106 D CB 1.706 42.565 40.800 0.098 0.000 1.132 106 D HN 0.766 nan 8.370 nan 0.000 0.461 107 L N 5.329 126.701 121.223 0.249 0.000 2.079 107 L HA -0.162 4.173 4.340 -0.008 0.000 0.210 107 L C 2.329 179.280 176.870 0.136 0.000 1.081 107 L CA 1.692 56.681 54.840 0.249 0.000 0.752 107 L CB -0.147 42.012 42.059 0.166 0.000 0.896 107 L HN 0.437 nan 8.230 nan 0.000 0.433 108 R N -0.916 119.643 120.500 0.098 0.000 2.092 108 R HA -0.173 4.162 4.340 -0.008 0.000 0.231 108 R C 2.216 178.552 176.300 0.061 0.000 1.119 108 R CA 1.478 57.616 56.100 0.064 0.000 0.970 108 R CB -0.347 29.982 30.300 0.048 0.000 0.864 108 R HN 0.491 nan 8.270 nan 0.000 0.440 109 E N 1.004 121.250 120.200 0.077 0.000 2.107 109 E HA -0.135 4.210 4.350 -0.008 0.000 0.191 109 E C 1.975 178.592 176.600 0.029 0.000 0.982 109 E CA 0.524 56.959 56.400 0.058 0.000 0.809 109 E CB 0.077 29.821 29.700 0.074 0.000 0.756 109 E HN 0.250 nan 8.360 nan 0.000 0.459 110 L N 0.556 121.788 121.223 0.016 0.000 1.989 110 L HA -0.226 4.110 4.340 -0.008 0.000 0.211 110 L C 2.285 179.133 176.870 -0.038 0.000 1.071 110 L CA 1.306 56.093 54.840 -0.089 0.000 0.749 110 L CB -0.233 41.690 42.059 -0.226 0.000 0.890 110 L HN 0.242 nan 8.230 nan 0.000 0.431 111 I N 0.422 120.999 120.570 0.011 0.000 2.208 111 I HA -0.265 3.900 4.170 -0.008 0.000 0.245 111 I C 2.776 178.927 176.117 0.057 0.000 1.097 111 I CA 1.557 62.887 61.300 0.051 0.000 1.363 111 I CB -0.761 37.273 38.000 0.056 0.000 1.051 111 I HN 0.279 nan 8.210 nan 0.000 0.413 112 A N 0.109 122.953 122.820 0.040 0.000 1.908 112 A HA -0.219 4.096 4.320 -0.008 0.000 0.218 112 A C 2.459 180.060 177.584 0.027 0.000 1.181 112 A CA 1.693 53.753 52.037 0.038 0.000 0.627 112 A CB -0.557 18.462 19.000 0.032 0.000 0.818 112 A HN 0.361 nan 8.150 nan 0.000 0.445 113 R N -0.962 119.544 120.500 0.010 0.000 2.119 113 R HA 0.010 4.345 4.340 -0.008 0.000 0.222 113 R C 1.947 178.236 176.300 -0.018 0.000 1.088 113 R CA 1.115 57.212 56.100 -0.005 0.000 0.984 113 R CB -0.317 29.972 30.300 -0.019 0.000 0.884 113 R HN 0.394 nan 8.270 nan 0.000 0.447 114 V N 0.790 120.693 119.914 -0.019 0.000 2.379 114 V HA -0.191 3.924 4.120 -0.008 0.000 0.245 114 V C 2.261 178.336 176.094 -0.032 0.000 1.044 114 V CA 1.569 63.844 62.300 -0.041 0.000 1.036 114 V CB -0.414 31.392 31.823 -0.030 0.000 0.664 114 V HN 0.259 nan 8.190 nan 0.000 0.453 115 R N -0.086 120.436 120.500 0.037 0.000 2.115 115 R HA -0.092 4.244 4.340 -0.008 0.000 0.230 115 R C 2.371 178.682 176.300 0.018 0.000 1.111 115 R CA 1.341 57.477 56.100 0.060 0.000 0.976 115 R CB -0.457 29.915 30.300 0.119 0.000 0.870 115 R HN 0.536 nan 8.270 nan 0.000 0.445 116 A N 0.864 123.691 122.820 0.012 0.000 1.969 116 A HA -0.097 4.219 4.320 -0.008 0.000 0.218 116 A C 2.055 179.633 177.584 -0.010 0.000 1.169 116 A CA 1.031 53.071 52.037 0.005 0.000 0.635 116 A CB -0.311 18.694 19.000 0.007 0.000 0.810 116 A HN 0.188 nan 8.150 nan 0.000 0.445 117 L N -0.199 121.009 121.223 -0.026 0.000 2.240 117 L HA -0.056 4.279 4.340 -0.008 0.000 0.211 117 L C 2.529 179.368 176.870 -0.051 0.000 1.106 117 L CA 1.115 55.932 54.840 -0.038 0.000 0.793 117 L CB -0.526 41.502 42.059 -0.053 0.000 0.927 117 L HN 0.659 nan 8.230 nan 0.000 0.446 118 I N -1.284 119.244 120.570 -0.071 0.000 2.277 118 I HA -0.192 3.973 4.170 -0.008 0.000 0.243 118 I C 2.810 178.900 176.117 -0.045 0.000 1.094 118 I CA 0.976 62.225 61.300 -0.086 0.000 1.393 118 I CB -0.547 37.358 38.000 -0.157 0.000 1.078 118 I HN 0.177 nan 8.210 nan 0.000 0.417 119 R N 1.506 121.993 120.500 -0.021 0.000 2.120 119 R HA -0.087 4.249 4.340 -0.008 0.000 0.234 119 R C 1.661 177.957 176.300 -0.007 0.000 1.123 119 R CA 0.445 56.542 56.100 -0.005 0.000 0.975 119 R CB -0.585 29.721 30.300 0.010 0.000 0.866 119 R HN 0.301 nan 8.270 nan 0.000 0.446 120 R N 0.000 120.493 120.500 -0.011 0.000 2.786 120 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 120 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 120 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535