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 3hxs_1_A DATA FIRST_RESID 23 DATA SEQUENCE GTIHLTRAEF LKKIADYENH SKEWKYLGDK PAIVDFYADW CGPCKMVAPI DATA SEQUENCE LEELSKEYAG KIYIYKVNVD KEPELARDFG IQSIPTIWFV PMKGEPQVNM DATA SEQUENCE GALSKEQLKG YIDKVLL 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 23 G C 0.000 174.905 174.900 0.009 0.000 0.946 23 G CA 0.000 45.108 45.100 0.013 0.000 0.502 24 T N -1.248 113.309 114.554 0.005 0.000 2.856 24 T HA 0.585 4.936 4.350 0.002 0.000 0.306 24 T C 0.105 174.801 174.700 -0.005 0.000 1.062 24 T CA -0.021 62.067 62.100 -0.021 0.000 1.083 24 T CB 0.842 69.676 68.868 -0.057 0.000 0.984 24 T HN 0.537 nan 8.240 nan 0.000 0.542 25 I N 1.903 122.453 120.570 -0.032 0.000 2.382 25 I HA 0.285 4.456 4.170 0.002 0.000 0.286 25 I C -0.061 176.040 176.117 -0.027 0.000 1.002 25 I CA -1.032 60.274 61.300 0.010 0.000 1.135 25 I CB 1.231 39.240 38.000 0.016 0.000 1.288 25 I HN 0.701 nan 8.210 nan 0.000 0.448 26 H N 5.835 124.923 119.070 0.028 0.000 2.732 26 H HA 0.481 5.038 4.556 0.002 0.000 0.351 26 H C -0.623 174.735 175.328 0.049 0.000 1.090 26 H CA 0.331 56.401 56.048 0.036 0.000 1.431 26 H CB 0.837 30.617 29.762 0.029 0.000 1.447 26 H HN 0.374 nan 8.280 nan 0.000 0.582 27 L N 2.614 123.935 121.223 0.163 0.000 2.362 27 L HA 0.309 4.650 4.340 0.002 0.000 0.275 27 L C 0.318 177.279 176.870 0.151 0.000 0.998 27 L CA -0.891 54.041 54.840 0.152 0.000 0.820 27 L CB 1.904 44.070 42.059 0.179 0.000 1.270 27 L HN 0.746 nan 8.230 nan 0.000 0.415 28 T N -1.363 113.271 114.554 0.133 0.000 2.816 28 T HA 0.209 4.560 4.350 0.002 0.000 0.282 28 T C 1.065 175.852 174.700 0.146 0.000 0.993 28 T CA -0.469 61.699 62.100 0.112 0.000 0.994 28 T CB 1.476 70.397 68.868 0.088 0.000 1.025 28 T HN 0.690 nan 8.240 nan 0.000 0.529 29 R N 0.404 120.972 120.500 0.114 0.000 2.081 29 R HA -0.080 4.261 4.340 0.002 0.000 0.235 29 R C 2.555 178.981 176.300 0.211 0.000 1.131 29 R CA 1.547 57.733 56.100 0.142 0.000 0.960 29 R CB -1.102 29.254 30.300 0.094 0.000 0.856 29 R HN 0.828 nan 8.270 nan 0.000 0.436 30 A N 1.039 123.946 122.820 0.144 0.000 1.917 30 A HA -0.224 4.097 4.320 0.002 0.000 0.219 30 A C 1.897 179.564 177.584 0.140 0.000 1.182 30 A CA 1.898 54.009 52.037 0.123 0.000 0.633 30 A CB -0.468 18.576 19.000 0.075 0.000 0.819 30 A HN 0.581 nan 8.150 nan 0.000 0.448 31 E N -1.656 118.632 120.200 0.146 0.000 2.107 31 E HA -0.102 4.249 4.350 0.002 0.000 0.191 31 E C 1.723 178.423 176.600 0.166 0.000 0.982 31 E CA 0.941 57.417 56.400 0.128 0.000 0.809 31 E CB -0.253 29.511 29.700 0.107 0.000 0.756 31 E HN 0.718 nan 8.360 nan 0.000 0.459 32 F N 1.556 121.554 119.950 0.079 0.000 2.126 32 F HA -0.208 4.320 4.527 0.002 0.000 0.299 32 F C 1.888 177.762 175.800 0.123 0.000 1.096 32 F CA 1.259 59.316 58.000 0.095 0.000 1.255 32 F CB 0.003 39.070 39.000 0.112 0.000 0.997 32 F HN -0.074 nan 8.300 nan 0.000 0.479 33 L N -0.144 121.323 121.223 0.406 0.000 2.187 33 L HA -0.231 4.110 4.340 0.002 0.000 0.213 33 L C 2.176 179.119 176.870 0.122 0.000 1.100 33 L CA 1.463 56.480 54.840 0.295 0.000 0.765 33 L CB -0.511 41.684 42.059 0.226 0.000 0.904 33 L HN 0.157 nan 8.230 nan 0.000 0.437 34 K N -0.494 119.950 120.400 0.073 0.000 2.214 34 K HA 0.016 4.337 4.320 0.002 0.000 0.201 34 K C 1.927 178.515 176.600 -0.020 0.000 1.049 34 K CA 0.499 56.800 56.287 0.023 0.000 0.978 34 K CB 0.273 32.788 32.500 0.026 0.000 0.842 34 K HN 0.116 nan 8.250 nan 0.000 0.474 35 K N -0.045 120.325 120.400 -0.050 0.000 2.323 35 K HA 0.145 4.466 4.320 0.002 0.000 0.197 35 K C 1.449 177.940 176.600 -0.181 0.000 1.043 35 K CA 0.402 56.636 56.287 -0.088 0.000 0.997 35 K CB 0.539 33.002 32.500 -0.062 0.000 0.807 35 K HN 0.016 nan 8.250 nan 0.000 0.497 36 I N -0.188 120.181 120.570 -0.334 0.000 3.818 36 I HA 0.237 4.408 4.170 0.002 0.000 0.242 36 I C 0.237 176.153 176.117 -0.335 0.000 1.111 36 I CA 0.075 61.067 61.300 -0.514 0.000 1.576 36 I CB -0.279 36.950 38.000 -1.285 0.000 1.572 36 I HN -0.172 nan 8.210 nan 0.000 0.450 37 A N 0.858 123.496 122.820 -0.304 0.000 2.513 37 A HA 0.381 4.702 4.320 0.002 0.000 0.296 37 A C -1.340 176.392 177.584 0.248 0.000 1.052 37 A CA -0.420 51.635 52.037 0.029 0.000 0.714 37 A CB 1.166 20.230 19.000 0.106 0.000 1.279 37 A HN 0.233 nan 8.150 nan 0.000 0.397 38 D N 2.216 122.727 120.400 0.185 0.000 2.545 38 D HA 0.173 4.814 4.640 0.002 0.000 0.227 38 D C 0.869 177.275 176.300 0.176 0.000 1.150 38 D CA 0.084 54.208 54.000 0.206 0.000 1.046 38 D CB -0.324 40.566 40.800 0.150 0.000 1.098 38 D HN 0.534 nan 8.370 nan 0.000 0.502 39 Y N 0.301 120.705 120.300 0.174 0.000 2.457 39 Y HA 0.217 4.768 4.550 0.002 0.000 0.292 39 Y C 0.555 176.432 175.900 -0.038 0.000 1.125 39 Y CA -0.181 57.976 58.100 0.094 0.000 1.254 39 Y CB -0.293 38.264 38.460 0.161 0.000 1.012 39 Y HN -0.026 nan 8.280 nan 0.000 0.555 40 E N 1.968 121.705 120.200 -0.772 0.000 2.390 40 E HA 0.012 4.363 4.350 0.002 0.000 0.261 40 E C -0.335 175.982 176.600 -0.472 0.000 1.076 40 E CA -0.232 55.687 56.400 -0.802 0.000 0.905 40 E CB 0.357 29.180 29.700 -1.461 0.000 0.984 40 E HN 0.416 nan 8.360 nan 0.000 0.427 41 N N 2.858 121.398 118.700 -0.266 0.000 3.115 41 N HA -0.029 4.712 4.740 0.002 0.000 0.305 41 N C 0.790 176.253 175.510 -0.080 0.000 1.305 41 N CA 0.123 53.103 53.050 -0.115 0.000 1.154 41 N CB -0.127 38.327 38.487 -0.056 0.000 1.454 41 N HN 0.353 nan 8.380 nan 0.000 0.551 42 H N 1.175 120.215 119.070 -0.050 0.000 3.546 42 H HA -0.049 4.508 4.556 0.002 0.000 0.302 42 H C 0.318 175.636 175.328 -0.016 0.000 0.982 42 H CA 1.023 57.043 56.048 -0.047 0.000 0.957 42 H CB -0.072 29.659 29.762 -0.053 0.000 1.721 42 H HN 0.126 nan 8.280 nan 0.000 1.052 43 S N 0.627 116.438 115.700 0.186 0.000 2.062 43 S HA 0.137 4.608 4.470 0.002 0.000 0.163 43 S C -0.251 174.403 174.600 0.091 0.000 1.612 43 S CA -0.573 57.688 58.200 0.103 0.000 1.251 43 S CB 0.812 64.052 63.200 0.066 0.000 1.174 43 S HN 0.270 nan 8.310 nan 0.000 0.428 44 K N 2.236 122.688 120.400 0.086 0.000 2.441 44 K HA -0.189 4.132 4.320 0.002 0.000 0.256 44 K C -0.297 176.368 176.600 0.107 0.000 1.051 44 K CA 0.828 57.165 56.287 0.083 0.000 1.154 44 K CB 0.176 32.723 32.500 0.079 0.000 0.768 44 K HN 0.440 nan 8.250 nan 0.000 0.482 45 E N 3.741 123.998 120.200 0.095 0.000 2.360 45 E HA -0.026 4.325 4.350 0.002 0.000 0.269 45 E C -0.583 176.121 176.600 0.173 0.000 1.022 45 E CA -0.223 56.251 56.400 0.124 0.000 0.887 45 E CB 0.483 30.233 29.700 0.084 0.000 0.990 45 E HN 0.488 nan 8.360 nan 0.000 0.426 46 W N 4.816 126.148 121.300 0.053 0.000 2.469 46 W HA 0.074 4.737 4.660 0.005 0.000 0.321 46 W C -0.882 175.690 176.519 0.089 0.000 1.415 46 W CA -0.168 57.222 57.345 0.074 0.000 1.308 46 W CB 0.260 29.750 29.460 0.050 0.000 1.368 46 W HN 0.410 nan 8.180 nan 0.000 0.546 47 K N 7.600 127.737 120.400 -0.439 0.000 2.478 47 K HA 0.029 4.350 4.320 0.002 0.000 0.236 47 K C -0.642 175.644 176.600 -0.523 0.000 1.021 47 K CA -0.844 55.243 56.287 -0.333 0.000 1.010 47 K CB 1.035 33.431 32.500 -0.173 0.000 1.331 47 K HN 0.280 nan 8.250 nan 0.000 0.470 48 Y N 2.837 122.778 120.300 -0.598 0.000 2.610 48 Y HA -0.068 4.484 4.550 0.004 0.000 0.332 48 Y C 0.525 176.326 175.900 -0.165 0.000 1.201 48 Y CA 0.233 58.120 58.100 -0.356 0.000 1.465 48 Y CB 0.501 38.990 38.460 0.049 0.000 1.283 48 Y HN 0.520 nan 8.280 nan 0.000 0.563 49 L N 5.580 126.385 121.223 -0.697 0.000 2.640 49 L HA 0.295 4.636 4.340 0.002 0.000 0.230 49 L C 1.297 177.801 176.870 -0.611 0.000 1.123 49 L CA 0.159 54.688 54.840 -0.518 0.000 0.900 49 L CB -0.376 41.488 42.059 -0.325 0.000 1.146 49 L HN 0.806 nan 8.230 nan 0.000 0.484 50 G N 0.215 108.286 108.800 -1.215 0.000 2.537 50 G HA2 0.183 4.144 3.960 0.002 0.000 0.273 50 G HA3 0.183 4.144 3.960 0.002 0.000 0.273 50 G C 0.120 174.935 174.900 -0.142 0.000 1.189 50 G CA -0.117 44.650 45.100 -0.554 0.000 0.881 50 G HN 0.299 nan 8.290 nan 0.000 0.535 51 D N -1.656 118.829 120.400 0.141 0.000 2.349 51 D HA 0.119 4.760 4.640 0.002 0.000 0.214 51 D C 0.515 176.951 176.300 0.226 0.000 1.063 51 D CA 0.344 54.444 54.000 0.168 0.000 0.847 51 D CB 0.328 41.211 40.800 0.138 0.000 0.933 51 D HN 0.355 nan 8.370 nan 0.000 0.513 52 K N -0.225 120.382 120.400 0.346 0.000 2.509 52 K HA 0.507 4.828 4.320 0.002 0.000 0.266 52 K C -2.922 173.894 176.600 0.359 0.000 0.987 52 K CA -2.222 54.180 56.287 0.193 0.000 0.868 52 K CB 2.064 34.463 32.500 -0.169 0.000 1.421 52 K HN -0.223 nan 8.250 nan 0.000 0.444 53 P HA 0.113 nan 4.420 nan 0.000 0.271 53 P C -1.357 176.046 177.300 0.172 0.000 1.233 53 P CA -0.257 62.932 63.100 0.148 0.000 0.789 53 P CB 0.625 32.367 31.700 0.069 0.000 0.951 54 A N 1.179 124.071 122.820 0.120 0.000 2.556 54 A HA 0.705 5.026 4.320 0.002 0.000 0.294 54 A C -1.090 176.570 177.584 0.126 0.000 1.091 54 A CA -0.664 51.500 52.037 0.213 0.000 0.704 54 A CB 0.965 20.260 19.000 0.491 0.000 1.300 54 A HN 0.403 nan 8.150 nan 0.000 0.406 55 I N 1.103 121.721 120.570 0.081 0.000 2.412 55 I HA 0.488 4.660 4.170 0.002 0.000 0.296 55 I C -0.910 175.200 176.117 -0.011 0.000 0.987 55 I CA -0.864 60.395 61.300 -0.069 0.000 1.180 55 I CB 1.944 39.860 38.000 -0.139 0.000 1.340 55 I HN 0.313 nan 8.210 nan 0.000 0.455 56 V N 4.331 124.180 119.914 -0.108 0.000 2.443 56 V HA 0.239 4.360 4.120 0.002 0.000 0.293 56 V C -0.754 175.090 176.094 -0.418 0.000 1.021 56 V CA -0.581 61.572 62.300 -0.244 0.000 0.848 56 V CB 1.722 33.317 31.823 -0.380 0.000 0.998 56 V HN 0.629 nan 8.190 nan 0.000 0.424 57 D N 4.074 124.242 120.400 -0.386 0.000 2.412 57 D HA 0.408 5.049 4.640 0.002 0.000 0.224 57 D C -0.739 175.380 176.300 -0.302 0.000 1.093 57 D CA -0.261 53.579 54.000 -0.267 0.000 0.850 57 D CB 0.622 41.319 40.800 -0.171 0.000 1.046 57 D HN 0.289 nan 8.370 nan 0.000 0.507 58 F N 4.712 124.547 119.950 -0.192 0.000 2.413 58 F HA 0.263 4.790 4.527 0.000 0.000 0.359 58 F C 0.133 175.881 175.800 -0.087 0.000 1.122 58 F CA -0.592 57.303 58.000 -0.177 0.000 1.160 58 F CB 0.170 39.010 39.000 -0.267 0.000 1.146 58 F HN 0.299 nan 8.300 nan 0.000 0.514 59 Y N 1.500 121.734 120.300 -0.111 0.000 2.662 59 Y HA 0.959 5.509 4.550 0.001 0.000 0.335 59 Y C -1.050 174.686 175.900 -0.274 0.000 1.066 59 Y CA -1.750 56.234 58.100 -0.193 0.000 1.116 59 Y CB 1.356 39.705 38.460 -0.184 0.000 1.308 59 Y HN 0.542 nan 8.280 nan 0.000 0.502 60 A N 0.588 123.095 122.820 -0.522 0.000 2.587 60 A HA 0.429 4.750 4.320 0.002 0.000 0.293 60 A C -0.554 176.764 177.584 -0.443 0.000 1.087 60 A CA -0.588 51.002 52.037 -0.746 0.000 0.692 60 A CB 1.054 19.279 19.000 -1.291 0.000 1.291 60 A HN 0.802 nan 8.150 nan 0.000 0.407 61 D N 0.693 120.930 120.400 -0.272 0.000 2.144 61 D HA -0.122 4.519 4.640 0.002 0.000 0.200 61 D C 1.540 177.832 176.300 -0.013 0.000 0.978 61 D CA 1.848 55.822 54.000 -0.044 0.000 0.833 61 D CB -0.098 40.730 40.800 0.047 0.000 0.961 61 D HN 0.819 nan 8.370 nan 0.000 0.470 62 W N 0.851 122.169 121.300 0.031 0.000 2.961 62 W HA 0.120 4.780 4.660 0.001 0.000 0.240 62 W C 0.207 176.746 176.519 0.034 0.000 1.305 62 W CA -0.611 56.750 57.345 0.026 0.000 1.465 62 W CB -1.246 28.221 29.460 0.012 0.000 1.135 62 W HN -0.062 nan 8.180 nan 0.000 0.688 63 C N 3.339 122.525 119.300 -0.191 0.000 2.303 63 C HA 0.598 5.060 4.460 0.002 0.000 0.341 63 C C 2.056 177.037 174.990 -0.016 0.000 1.244 63 C CA 0.419 59.334 59.018 -0.172 0.000 1.765 63 C CB 0.155 27.650 27.740 -0.408 0.000 2.379 63 C HN 0.460 nan 8.230 nan 0.000 0.530 64 G N 6.339 115.174 108.800 0.058 0.000 2.453 64 G HA2 -0.058 3.904 3.960 0.002 0.000 0.215 64 G HA3 -0.058 3.904 3.960 0.002 0.000 0.215 64 G C -0.668 174.247 174.900 0.024 0.000 1.201 64 G CA 0.973 46.103 45.100 0.050 0.000 0.784 64 G HN 0.642 nan 8.290 nan 0.000 0.545 65 P HA -0.008 nan 4.420 nan 0.000 0.219 65 P C 1.750 179.047 177.300 -0.004 0.000 1.146 65 P CA 0.741 63.850 63.100 0.015 0.000 0.808 65 P CB -0.172 31.542 31.700 0.024 0.000 0.779 66 C N -0.241 119.047 119.300 -0.020 0.000 2.411 66 C HA -0.133 4.328 4.460 0.002 0.000 0.279 66 C C 2.420 177.383 174.990 -0.046 0.000 1.288 66 C CA 0.841 59.837 59.018 -0.038 0.000 1.764 66 C CB -1.460 26.260 27.740 -0.034 0.000 1.974 66 C HN 0.308 nan 8.230 nan 0.000 0.498 67 K N 0.595 120.978 120.400 -0.028 0.000 2.103 67 K HA -0.146 4.175 4.320 0.002 0.000 0.207 67 K C 1.931 178.516 176.600 -0.024 0.000 1.048 67 K CA 1.523 57.794 56.287 -0.026 0.000 0.930 67 K CB -0.200 32.296 32.500 -0.006 0.000 0.716 67 K HN 0.571 nan 8.250 nan 0.000 0.444 68 M N -0.136 119.456 119.600 -0.014 0.000 2.236 68 M HA -0.090 4.391 4.480 0.002 0.000 0.266 68 M C 2.087 178.379 176.300 -0.014 0.000 1.070 68 M CA 0.965 56.260 55.300 -0.008 0.000 1.137 68 M CB 0.033 32.636 32.600 0.005 0.000 1.378 68 M HN -0.100 nan 8.290 nan 0.000 0.426 69 V N 0.618 120.519 119.914 -0.022 0.000 2.548 69 V HA -0.157 3.964 4.120 0.002 0.000 0.249 69 V C 2.691 178.752 176.094 -0.054 0.000 1.055 69 V CA 1.669 63.953 62.300 -0.027 0.000 1.065 69 V CB -1.140 30.666 31.823 -0.028 0.000 0.681 69 V HN 0.469 nan 8.190 nan 0.000 0.462 70 A N 1.491 124.261 122.820 -0.084 0.000 1.859 70 A HA -0.169 4.152 4.320 0.002 0.000 0.217 70 A C 0.837 178.371 177.584 -0.083 0.000 1.198 70 A CA 2.347 54.312 52.037 -0.120 0.000 0.629 70 A CB -2.035 16.876 19.000 -0.148 0.000 0.830 70 A HN 0.568 nan 8.150 nan 0.000 0.446 71 P HA -0.140 nan 4.420 nan 0.000 0.217 71 P C 1.576 178.862 177.300 -0.023 0.000 1.150 71 P CA 1.222 64.300 63.100 -0.037 0.000 0.832 71 P CB -0.257 31.429 31.700 -0.025 0.000 0.787 72 I N -0.703 119.859 120.570 -0.014 0.000 2.208 72 I HA -0.231 3.940 4.170 0.002 0.000 0.245 72 I C 2.678 178.800 176.117 0.007 0.000 1.097 72 I CA 1.302 62.605 61.300 0.006 0.000 1.363 72 I CB -0.651 37.359 38.000 0.017 0.000 1.051 72 I HN -0.124 nan 8.210 nan 0.000 0.413 73 L N 0.110 121.323 121.223 -0.018 0.000 2.056 73 L HA -0.163 4.178 4.340 0.002 0.000 0.207 73 L C 2.700 179.557 176.870 -0.022 0.000 1.078 73 L CA 1.128 55.953 54.840 -0.025 0.000 0.749 73 L CB -0.597 41.422 42.059 -0.068 0.000 0.901 73 L HN 0.236 nan 8.230 nan 0.000 0.433 74 E N 0.331 120.509 120.200 -0.037 0.000 2.118 74 E HA -0.236 4.115 4.350 0.002 0.000 0.195 74 E C 1.970 178.566 176.600 -0.006 0.000 0.992 74 E CA 1.232 57.614 56.400 -0.031 0.000 0.804 74 E CB -0.113 29.562 29.700 -0.042 0.000 0.741 74 E HN 0.580 nan 8.360 nan 0.000 0.458 75 E N 0.780 120.982 120.200 0.004 0.000 2.017 75 E HA -0.132 4.220 4.350 0.002 0.000 0.193 75 E C 2.392 179.023 176.600 0.052 0.000 0.997 75 E CA 0.742 57.154 56.400 0.020 0.000 0.804 75 E CB -0.214 29.498 29.700 0.021 0.000 0.757 75 E HN 0.150 nan 8.360 nan 0.000 0.448 76 L N 0.904 122.176 121.223 0.081 0.000 2.129 76 L HA -0.238 4.103 4.340 0.002 0.000 0.212 76 L C 2.666 179.638 176.870 0.170 0.000 1.087 76 L CA 0.898 55.839 54.840 0.168 0.000 0.757 76 L CB -0.420 41.720 42.059 0.135 0.000 0.896 76 L HN 0.154 nan 8.230 nan 0.000 0.434 77 S N -0.606 115.138 115.700 0.073 0.000 2.400 77 S HA -0.166 4.305 4.470 0.002 0.000 0.232 77 S C 2.038 176.668 174.600 0.050 0.000 1.025 77 S CA 1.227 59.453 58.200 0.043 0.000 0.993 77 S CB 0.036 63.235 63.200 -0.003 0.000 0.808 77 S HN 0.305 nan 8.310 nan 0.000 0.478 78 K N 1.245 121.670 120.400 0.041 0.000 2.044 78 K HA 0.021 4.343 4.320 0.002 0.000 0.204 78 K C 2.088 178.688 176.600 0.001 0.000 1.045 78 K CA 1.446 57.742 56.287 0.015 0.000 0.951 78 K CB -0.856 31.645 32.500 0.001 0.000 0.738 78 K HN 0.774 nan 8.250 nan 0.000 0.443 79 E N -0.334 119.860 120.200 -0.009 0.000 2.338 79 E HA -0.157 4.194 4.350 0.002 0.000 0.197 79 E C 0.648 177.091 176.600 -0.262 0.000 1.007 79 E CA 1.085 57.405 56.400 -0.133 0.000 0.849 79 E CB -0.222 29.372 29.700 -0.177 0.000 0.774 79 E HN 0.327 nan 8.360 nan 0.000 0.506 80 Y N 0.918 121.205 120.300 -0.023 0.000 2.636 80 Y HA 0.421 4.972 4.550 0.001 0.000 0.260 80 Y C 0.682 176.549 175.900 -0.055 0.000 1.177 80 Y CA -0.484 57.597 58.100 -0.033 0.000 1.209 80 Y CB 0.482 38.928 38.460 -0.024 0.000 1.166 80 Y HN 0.065 nan 8.280 nan 0.000 0.531 81 A N 0.262 123.110 122.820 0.047 0.000 2.565 81 A HA 0.362 4.683 4.320 0.002 0.000 0.237 81 A C 1.727 179.301 177.584 -0.018 0.000 1.053 81 A CA 1.109 53.150 52.037 0.007 0.000 0.755 81 A CB -0.635 18.365 19.000 0.000 0.000 0.980 81 A HN 1.003 nan 8.150 nan 0.000 0.506 82 G N 1.786 110.552 108.800 -0.055 0.000 2.245 82 G HA2 -0.330 3.631 3.960 0.002 0.000 0.264 82 G HA3 -0.330 3.631 3.960 0.002 0.000 0.264 82 G C 0.994 175.841 174.900 -0.089 0.000 0.985 82 G CA 1.138 46.196 45.100 -0.070 0.000 0.625 82 G HN 0.814 nan 8.290 nan 0.000 0.536 83 K N -0.242 120.124 120.400 -0.056 0.000 2.214 83 K HA 0.450 4.771 4.320 0.002 0.000 0.201 83 K C 1.404 177.947 176.600 -0.096 0.000 1.049 83 K CA 1.186 57.461 56.287 -0.019 0.000 0.978 83 K CB 0.400 32.969 32.500 0.116 0.000 0.842 83 K HN 0.737 nan 8.250 nan 0.000 0.474 84 I N -2.985 117.498 120.570 -0.145 0.000 3.174 84 I HA 0.419 4.590 4.170 0.002 0.000 0.313 84 I C -1.465 174.428 176.117 -0.374 0.000 1.155 84 I CA -1.339 59.829 61.300 -0.219 0.000 0.977 84 I CB 1.581 39.526 38.000 -0.092 0.000 1.248 84 I HN -0.216 nan 8.210 nan 0.000 0.453 85 Y N 2.665 122.943 120.300 -0.036 0.000 2.420 85 Y HA 0.660 5.211 4.550 0.002 0.000 0.334 85 Y C -0.090 175.636 175.900 -0.291 0.000 1.094 85 Y CA -0.959 56.998 58.100 -0.239 0.000 1.126 85 Y CB 1.735 39.929 38.460 -0.443 0.000 1.217 85 Y HN 0.305 nan 8.280 nan 0.000 0.462 86 I N 4.004 124.453 120.570 -0.202 0.000 2.390 86 I HA 0.267 4.438 4.170 0.002 0.000 0.283 86 I C -1.213 174.744 176.117 -0.267 0.000 1.016 86 I CA -0.753 60.441 61.300 -0.177 0.000 1.151 86 I CB 0.540 38.481 38.000 -0.100 0.000 1.293 86 I HN 0.518 nan 8.210 nan 0.000 0.458 87 Y N 5.051 125.320 120.300 -0.052 0.000 2.419 87 Y HA 0.511 5.061 4.550 0.001 0.000 0.328 87 Y C 0.135 175.921 175.900 -0.190 0.000 1.162 87 Y CA -0.657 57.378 58.100 -0.109 0.000 1.174 87 Y CB 1.425 39.812 38.460 -0.122 0.000 1.228 87 Y HN 0.337 nan 8.280 nan 0.000 0.473 88 K N 1.427 121.829 120.400 0.002 0.000 2.397 88 K HA 0.672 4.993 4.320 0.002 0.000 0.253 88 K C -1.744 174.844 176.600 -0.019 0.000 0.932 88 K CA -0.846 55.409 56.287 -0.052 0.000 0.795 88 K CB 2.530 34.972 32.500 -0.097 0.000 1.159 88 K HN 0.308 nan 8.250 nan 0.000 0.424 89 V N 2.733 122.571 119.914 -0.126 0.000 2.407 89 V HA 0.182 4.303 4.120 0.002 0.000 0.291 89 V C -0.442 175.485 176.094 -0.279 0.000 1.018 89 V CA -1.033 61.124 62.300 -0.238 0.000 0.842 89 V CB 1.486 32.952 31.823 -0.595 0.000 0.996 89 V HN 0.694 nan 8.190 nan 0.000 0.426 90 N N 3.911 122.400 118.700 -0.351 0.000 2.402 90 N HA 0.065 4.806 4.740 0.002 0.000 0.252 90 N C 1.111 176.417 175.510 -0.339 0.000 1.118 90 N CA -0.009 52.612 53.050 -0.715 0.000 0.945 90 N CB 1.840 40.054 38.487 -0.455 0.000 1.147 90 N HN 0.598 nan 8.380 nan 0.000 0.495 91 V N 0.854 120.592 119.914 -0.293 0.000 2.594 91 V HA -0.117 4.004 4.120 0.002 0.000 0.253 91 V C 1.188 177.269 176.094 -0.021 0.000 1.069 91 V CA 1.464 63.725 62.300 -0.064 0.000 1.082 91 V CB -0.214 31.614 31.823 0.008 0.000 0.680 91 V HN 0.428 nan 8.190 nan 0.000 0.469 92 D N 0.338 120.711 120.400 -0.045 0.000 2.277 92 D HA -0.031 4.610 4.640 0.002 0.000 0.208 92 D C 1.987 178.288 176.300 0.002 0.000 0.962 92 D CA 0.788 54.806 54.000 0.030 0.000 0.865 92 D CB -0.031 40.823 40.800 0.090 0.000 0.939 92 D HN 0.462 nan 8.370 nan 0.000 0.510 93 K N 0.518 120.895 120.400 -0.039 0.000 2.361 93 K HA 0.055 4.376 4.320 0.002 0.000 0.196 93 K C 0.412 177.006 176.600 -0.010 0.000 1.039 93 K CA 0.469 56.742 56.287 -0.023 0.000 1.001 93 K CB 0.738 33.216 32.500 -0.037 0.000 0.795 93 K HN 0.074 nan 8.250 nan 0.000 0.495 94 E N 1.055 121.250 120.200 -0.008 0.000 3.568 94 E HA 0.136 4.488 4.350 0.002 0.000 0.213 94 E C -2.063 174.565 176.600 0.046 0.000 1.197 94 E CA -1.562 54.849 56.400 0.020 0.000 1.126 94 E CB 1.240 30.952 29.700 0.019 0.000 1.285 94 E HN 0.007 nan 8.360 nan 0.000 0.418 95 P HA -0.154 nan 4.420 nan 0.000 0.219 95 P C 1.346 178.677 177.300 0.053 0.000 1.150 95 P CA 0.906 64.034 63.100 0.047 0.000 0.814 95 P CB 0.684 32.404 31.700 0.035 0.000 0.787 96 E N -0.425 119.804 120.200 0.050 0.000 2.077 96 E HA -0.166 4.185 4.350 0.002 0.000 0.193 96 E C 2.006 178.656 176.600 0.083 0.000 0.989 96 E CA 0.603 57.032 56.400 0.048 0.000 0.800 96 E CB -0.394 29.329 29.700 0.038 0.000 0.746 96 E HN -0.037 nan 8.360 nan 0.000 0.452 97 L N 0.916 122.219 121.223 0.134 0.000 2.017 97 L HA -0.107 4.234 4.340 0.002 0.000 0.208 97 L C 2.320 179.358 176.870 0.279 0.000 1.073 97 L CA 2.164 57.160 54.840 0.262 0.000 0.745 97 L CB -0.985 41.233 42.059 0.265 0.000 0.894 97 L HN 0.214 nan 8.230 nan 0.000 0.432 98 A N -0.802 122.117 122.820 0.166 0.000 1.877 98 A HA -0.248 4.073 4.320 0.002 0.000 0.216 98 A C 2.539 180.162 177.584 0.066 0.000 1.186 98 A CA 1.823 53.912 52.037 0.086 0.000 0.620 98 A CB -0.605 18.438 19.000 0.070 0.000 0.822 98 A HN 0.432 nan 8.150 nan 0.000 0.443 99 R N -0.445 120.089 120.500 0.057 0.000 2.073 99 R HA -0.176 4.165 4.340 0.002 0.000 0.234 99 R C 1.534 177.836 176.300 0.003 0.000 1.134 99 R CA 1.916 58.032 56.100 0.028 0.000 0.952 99 R CB -0.392 29.918 30.300 0.018 0.000 0.850 99 R HN 0.431 nan 8.270 nan 0.000 0.433 100 D N -0.368 120.019 120.400 -0.022 0.000 2.182 100 D HA -0.167 4.474 4.640 0.002 0.000 0.201 100 D C 1.009 177.145 176.300 -0.273 0.000 0.986 100 D CA 1.225 55.126 54.000 -0.166 0.000 0.847 100 D CB -0.079 40.570 40.800 -0.251 0.000 0.942 100 D HN 0.247 nan 8.370 nan 0.000 0.467 101 F N -0.386 119.598 119.950 0.055 0.000 2.660 101 F HA 0.297 4.825 4.527 0.002 0.000 0.302 101 F C 1.650 177.454 175.800 0.007 0.000 1.103 101 F CA -0.020 58.025 58.000 0.075 0.000 1.340 101 F CB 0.150 39.246 39.000 0.161 0.000 1.048 101 F HN -0.071 nan 8.300 nan 0.000 0.551 102 G N 1.530 110.382 108.800 0.087 0.000 2.305 102 G HA2 -0.294 3.667 3.960 0.002 0.000 0.287 102 G HA3 -0.294 3.667 3.960 0.002 0.000 0.287 102 G C 0.331 175.250 174.900 0.031 0.000 1.036 102 G CA -0.313 44.815 45.100 0.045 0.000 0.887 102 G HN 0.185 nan 8.290 nan 0.000 0.505 103 I N 0.438 121.006 120.570 -0.003 0.000 2.741 103 I HA -0.018 4.153 4.170 0.002 0.000 0.288 103 I C 1.591 177.711 176.117 0.005 0.000 1.192 103 I CA 1.374 62.642 61.300 -0.054 0.000 1.426 103 I CB 0.709 38.626 38.000 -0.137 0.000 1.367 103 I HN 0.699 nan 8.210 nan 0.000 0.563 104 Q N 4.261 124.071 119.800 0.018 0.000 2.211 104 Q HA 0.161 4.502 4.340 0.002 0.000 0.242 104 Q C 0.033 176.072 176.000 0.065 0.000 0.825 104 Q CA -0.169 55.657 55.803 0.040 0.000 0.951 104 Q CB 0.963 29.719 28.738 0.030 0.000 1.130 104 Q HN 0.669 nan 8.270 nan 0.000 0.496 105 S N 0.207 115.948 115.700 0.069 0.000 2.570 105 S HA 0.692 5.163 4.470 0.002 0.000 0.270 105 S C -1.046 173.604 174.600 0.084 0.000 1.149 105 S CA -0.898 57.364 58.200 0.104 0.000 0.837 105 S CB 1.856 65.107 63.200 0.085 0.000 1.124 105 S HN 0.182 nan 8.310 nan 0.000 0.465 106 I N 2.491 123.120 120.570 0.098 0.000 2.465 106 I HA 0.545 4.717 4.170 0.002 0.000 0.291 106 I C -2.369 173.741 176.117 -0.010 0.000 1.014 106 I CA -2.156 59.137 61.300 -0.012 0.000 1.093 106 I CB 1.601 39.470 38.000 -0.218 0.000 1.267 106 I HN 0.613 nan 8.210 nan 0.000 0.431 107 P HA 0.342 nan 4.420 nan 0.000 0.281 107 P C -0.666 176.653 177.300 0.032 0.000 1.249 107 P CA -0.216 62.886 63.100 0.003 0.000 0.810 107 P CB 1.452 33.154 31.700 0.003 0.000 1.008 108 T N 2.667 117.254 114.554 0.056 0.000 2.792 108 T HA 0.496 4.847 4.350 0.002 0.000 0.280 108 T C -0.290 174.474 174.700 0.106 0.000 0.990 108 T CA -0.226 61.914 62.100 0.067 0.000 0.960 108 T CB 0.597 69.467 68.868 0.004 0.000 0.939 108 T HN 0.303 nan 8.240 nan 0.000 0.439 109 I N 3.189 123.793 120.570 0.056 0.000 2.436 109 I HA 0.605 4.776 4.170 0.002 0.000 0.289 109 I C -1.730 174.366 176.117 -0.036 0.000 1.010 109 I CA -0.727 60.522 61.300 -0.086 0.000 1.098 109 I CB 0.983 38.838 38.000 -0.241 0.000 1.266 109 I HN 0.540 nan 8.210 nan 0.000 0.434 110 W N 7.062 128.159 121.300 -0.338 0.000 2.469 110 W HA 0.466 5.125 4.660 -0.001 0.000 0.320 110 W C -1.120 175.033 176.519 -0.610 0.000 1.086 110 W CA -0.943 56.202 57.345 -0.333 0.000 1.211 110 W CB 0.964 30.340 29.460 -0.139 0.000 1.298 110 W HN 0.192 nan 8.180 nan 0.000 0.525 111 F N 2.429 122.405 119.950 0.043 0.000 2.375 111 F HA 0.420 4.949 4.527 0.003 0.000 0.361 111 F C 0.088 175.855 175.800 -0.055 0.000 1.117 111 F CA -1.063 56.925 58.000 -0.019 0.000 1.037 111 F CB 0.891 39.849 39.000 -0.070 0.000 1.192 111 F HN -0.252 nan 8.300 nan 0.000 0.452 112 V N 5.961 125.919 119.914 0.074 0.000 2.311 112 V HA 0.351 4.472 4.120 0.002 0.000 0.275 112 V C -2.006 174.010 176.094 -0.131 0.000 1.022 112 V CA -1.779 60.477 62.300 -0.074 0.000 0.830 112 V CB 0.954 32.693 31.823 -0.141 0.000 1.012 112 V HN 0.480 nan 8.190 nan 0.000 0.452 113 P HA 0.270 nan 4.420 nan 0.000 0.276 113 P C 0.794 178.117 177.300 0.040 0.000 1.261 113 P CA -0.509 62.594 63.100 0.005 0.000 0.800 113 P CB 0.993 32.714 31.700 0.035 0.000 1.066 114 M N -1.036 118.641 119.600 0.129 0.000 2.213 114 M HA -0.029 4.452 4.480 0.002 0.000 0.263 114 M C 0.741 177.191 176.300 0.249 0.000 1.062 114 M CA 1.968 57.420 55.300 0.253 0.000 1.105 114 M CB -0.942 31.777 32.600 0.198 0.000 1.385 114 M HN 0.296 nan 8.290 nan 0.000 0.417 115 K N -0.039 120.466 120.400 0.174 0.000 2.469 115 K HA 0.641 4.962 4.320 0.002 0.000 0.254 115 K C -0.074 176.611 176.600 0.143 0.000 0.939 115 K CA -0.065 56.326 56.287 0.173 0.000 0.812 115 K CB 2.246 34.820 32.500 0.124 0.000 1.301 115 K HN 0.296 nan 8.250 nan 0.000 0.433 116 G N 1.418 110.319 108.800 0.168 0.000 2.570 116 G HA2 -0.124 3.837 3.960 0.002 0.000 0.686 116 G HA3 -0.124 3.837 3.960 0.002 0.000 0.686 116 G C -1.066 173.857 174.900 0.037 0.000 1.257 116 G CA -0.905 44.249 45.100 0.090 0.000 0.846 116 G HN 0.378 nan 8.290 nan 0.000 0.627 117 E N 0.598 120.731 120.200 -0.112 0.000 2.390 117 E HA 0.331 4.682 4.350 0.002 0.000 0.261 117 E C -1.973 174.347 176.600 -0.467 0.000 1.076 117 E CA -1.041 55.115 56.400 -0.407 0.000 0.905 117 E CB 0.551 30.055 29.700 -0.326 0.000 0.984 117 E HN 0.275 nan 8.360 nan 0.000 0.427 118 P HA 0.022 nan 4.420 nan 0.000 0.271 118 P C -0.505 176.542 177.300 -0.421 0.000 1.218 118 P CA -0.013 62.738 63.100 -0.581 0.000 0.780 118 P CB 0.509 31.646 31.700 -0.937 0.000 0.901 119 Q N 1.118 120.808 119.800 -0.184 0.000 2.279 119 Q HA 0.336 4.677 4.340 0.002 0.000 0.256 119 Q C -0.571 175.391 176.000 -0.063 0.000 0.937 119 Q CA -0.413 55.342 55.803 -0.080 0.000 0.933 119 Q CB 1.187 29.962 28.738 0.062 0.000 1.189 119 Q HN 0.190 nan 8.270 nan 0.000 0.417 120 V N 3.531 123.382 119.914 -0.106 0.000 2.417 120 V HA 0.370 4.491 4.120 0.002 0.000 0.291 120 V C 0.057 176.165 176.094 0.023 0.000 1.024 120 V CA -0.834 61.435 62.300 -0.051 0.000 0.861 120 V CB 1.792 33.529 31.823 -0.144 0.000 0.985 120 V HN 0.697 nan 8.190 nan 0.000 0.436 121 N N 5.293 124.027 118.700 0.056 0.000 2.399 121 N HA 0.497 5.238 4.740 0.002 0.000 0.280 121 N C -1.166 174.379 175.510 0.058 0.000 1.008 121 N CA -0.567 52.512 53.050 0.048 0.000 0.894 121 N CB 1.724 40.228 38.487 0.029 0.000 1.273 121 N HN 0.613 nan 8.380 nan 0.000 0.486 122 M N 2.762 122.395 119.600 0.056 0.000 2.080 122 M HA 0.400 4.882 4.480 0.002 0.000 0.350 122 M C 0.457 176.790 176.300 0.055 0.000 1.173 122 M CA -0.305 55.027 55.300 0.053 0.000 1.052 122 M CB 1.271 33.899 32.600 0.048 0.000 1.577 122 M HN 0.781 nan 8.290 nan 0.000 0.455 123 G N 1.959 110.790 108.800 0.051 0.000 2.428 123 G HA2 0.236 4.197 3.960 0.002 0.000 0.681 123 G HA3 0.236 4.197 3.960 0.002 0.000 0.681 123 G C -1.201 173.730 174.900 0.051 0.000 1.340 123 G CA -0.678 44.454 45.100 0.052 0.000 0.915 123 G HN 0.971 nan 8.290 nan 0.000 0.645 124 A N 0.437 123.285 122.820 0.047 0.000 2.425 124 A HA 0.753 5.074 4.320 0.002 0.000 0.249 124 A C 0.572 178.196 177.584 0.065 0.000 1.084 124 A CA 0.297 52.361 52.037 0.045 0.000 0.781 124 A CB 0.280 19.300 19.000 0.034 0.000 1.019 124 A HN 1.267 nan 8.150 nan 0.000 0.490 125 L N 1.127 122.397 121.223 0.078 0.000 2.286 125 L HA 0.584 4.925 4.340 0.002 0.000 0.265 125 L C 0.742 177.666 176.870 0.091 0.000 1.012 125 L CA -0.709 54.197 54.840 0.110 0.000 0.818 125 L CB 2.157 44.322 42.059 0.177 0.000 1.337 125 L HN 0.847 nan 8.230 nan 0.000 0.438 126 S N -1.139 114.618 115.700 0.094 0.000 2.654 126 S HA 0.283 4.754 4.470 0.002 0.000 0.283 126 S C 0.612 175.261 174.600 0.081 0.000 1.180 126 S CA -0.702 57.541 58.200 0.071 0.000 1.021 126 S CB 1.739 64.972 63.200 0.056 0.000 1.018 126 S HN 0.671 nan 8.310 nan 0.000 0.532 127 K N 0.718 121.157 120.400 0.065 0.000 2.113 127 K HA -0.212 4.109 4.320 0.002 0.000 0.208 127 K C 2.024 178.668 176.600 0.073 0.000 1.047 127 K CA 1.882 58.212 56.287 0.072 0.000 0.928 127 K CB -0.247 32.288 32.500 0.058 0.000 0.716 127 K HN 0.858 nan 8.250 nan 0.000 0.446 128 E N 0.218 120.451 120.200 0.055 0.000 2.106 128 E HA -0.231 4.120 4.350 0.002 0.000 0.192 128 E C 1.926 178.544 176.600 0.031 0.000 0.984 128 E CA 1.220 57.643 56.400 0.038 0.000 0.806 128 E CB 0.113 29.827 29.700 0.023 0.000 0.750 128 E HN 0.418 nan 8.360 nan 0.000 0.458 129 Q N 0.129 119.962 119.800 0.056 0.000 2.049 129 Q HA -0.087 4.254 4.340 0.002 0.000 0.198 129 Q C 2.442 178.527 176.000 0.141 0.000 0.971 129 Q CA 1.148 56.993 55.803 0.070 0.000 0.833 129 Q CB 0.013 28.834 28.738 0.138 0.000 0.896 129 Q HN 0.331 nan 8.270 nan 0.000 0.434 130 L N 0.693 122.030 121.223 0.189 0.000 2.042 130 L HA -0.232 4.109 4.340 0.002 0.000 0.210 130 L C 2.316 179.249 176.870 0.105 0.000 1.076 130 L CA 1.314 56.297 54.840 0.238 0.000 0.749 130 L CB -0.324 41.862 42.059 0.213 0.000 0.893 130 L HN 0.134 nan 8.230 nan 0.000 0.432 131 K N -0.145 120.293 120.400 0.064 0.000 2.097 131 K HA -0.120 4.201 4.320 0.002 0.000 0.206 131 K C 2.145 178.724 176.600 -0.035 0.000 1.049 131 K CA 1.111 57.420 56.287 0.037 0.000 0.933 131 K CB -0.473 32.096 32.500 0.116 0.000 0.717 131 K HN 0.417 nan 8.250 nan 0.000 0.442 132 G N 0.770 109.521 108.800 -0.082 0.000 2.586 132 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 132 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 132 G C 1.215 175.934 174.900 -0.302 0.000 1.216 132 G CA 1.161 46.135 45.100 -0.211 0.000 0.786 132 G HN 0.251 nan 8.290 nan 0.000 0.583 133 Y N 0.555 120.639 120.300 -0.360 0.000 2.224 133 Y HA -0.014 4.536 4.550 0.001 0.000 0.289 133 Y C 2.781 178.434 175.900 -0.412 0.000 1.146 133 Y CA 0.929 58.670 58.100 -0.599 0.000 1.182 133 Y CB -0.301 37.242 38.460 -1.529 0.000 0.983 133 Y HN 0.143 nan 8.280 nan 0.000 0.524 134 I N -0.161 120.315 120.570 -0.156 0.000 2.142 134 I HA -0.310 3.861 4.170 0.002 0.000 0.240 134 I C 1.793 177.835 176.117 -0.126 0.000 1.078 134 I CA 1.600 62.800 61.300 -0.166 0.000 1.343 134 I CB -0.301 37.458 38.000 -0.402 0.000 1.046 134 I HN 0.185 nan 8.210 nan 0.000 0.405 135 D N 0.297 120.647 120.400 -0.083 0.000 2.224 135 D HA -0.161 4.480 4.640 0.002 0.000 0.205 135 D C 2.024 178.306 176.300 -0.031 0.000 0.965 135 D CA 1.066 55.062 54.000 -0.007 0.000 0.852 135 D CB 0.024 40.843 40.800 0.032 0.000 0.947 135 D HN 0.375 nan 8.370 nan 0.000 0.494 136 K N 0.278 120.632 120.400 -0.076 0.000 2.262 136 K HA 0.026 4.347 4.320 0.002 0.000 0.200 136 K C 1.720 178.285 176.600 -0.059 0.000 1.058 136 K CA 0.325 56.564 56.287 -0.079 0.000 0.974 136 K CB 0.537 32.956 32.500 -0.135 0.000 0.910 136 K HN -0.138 nan 8.250 nan 0.000 0.484 137 V N 1.518 121.394 119.914 -0.063 0.000 2.575 137 V HA -0.039 4.082 4.120 0.002 0.000 0.242 137 V C 2.130 178.229 176.094 0.009 0.000 1.045 137 V CA 0.824 63.112 62.300 -0.020 0.000 1.065 137 V CB -0.028 31.794 31.823 -0.001 0.000 0.717 137 V HN 0.218 nan 8.190 nan 0.000 0.467 138 L N -0.785 120.443 121.223 0.007 0.000 2.145 138 L HA 0.186 4.527 4.340 0.002 0.000 0.201 138 L C 0.919 177.802 176.870 0.022 0.000 1.075 138 L CA 0.905 55.761 54.840 0.026 0.000 0.773 138 L CB -0.157 41.919 42.059 0.028 0.000 0.936 138 L HN 0.200 nan 8.230 nan 0.000 0.451 139 L N 0.000 121.229 121.223 0.010 0.000 2.949 139 L HA 0.000 4.341 4.340 0.002 0.000 0.249 139 L CA 0.000 54.856 54.840 0.027 0.000 0.813 139 L CB 0.000 42.088 42.059 0.049 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502