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 3hzp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSKEEILSIL EAFASTERXG SFFLDNATAD FLFIRPSGNP LDAKGFENXW DATA SEQUENCE SSGDLVLESA EITKVHKFEL LGSNAAICVF TLGSKFTYKG TQNDDLPTVT DATA SEQUENCE SIFKKIDEKW KVAWXQRSSG QSDXTLW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.541 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 3 S N 1.116 116.784 115.700 -0.054 0.000 2.399 3 S HA -0.079 4.394 4.470 0.005 0.000 0.231 3 S C 1.703 176.015 174.600 -0.481 0.000 1.022 3 S CA 1.428 59.557 58.200 -0.118 0.000 0.983 3 S CB -0.469 62.803 63.200 0.121 0.000 0.803 3 S HN 0.742 nan 8.310 nan 0.000 0.480 4 K N 1.522 121.493 120.400 -0.715 0.000 2.063 4 K HA -0.148 4.174 4.320 0.005 0.000 0.208 4 K C 2.157 178.278 176.600 -0.798 0.000 1.048 4 K CA 1.581 57.032 56.287 -1.393 0.000 0.928 4 K CB -0.065 31.820 32.500 -1.025 0.000 0.713 4 K HN 0.235 nan 8.250 nan 0.000 0.442 5 E N 0.172 120.093 120.200 -0.465 0.000 2.072 5 E HA -0.183 4.169 4.350 0.005 0.000 0.191 5 E C 1.859 178.290 176.600 -0.281 0.000 0.985 5 E CA 1.427 57.639 56.400 -0.314 0.000 0.801 5 E CB -0.218 29.362 29.700 -0.201 0.000 0.750 5 E HN 0.539 nan 8.360 nan 0.000 0.452 6 E N -0.163 119.875 120.200 -0.270 0.000 2.106 6 E HA -0.115 4.238 4.350 0.005 0.000 0.192 6 E C 2.118 178.518 176.600 -0.333 0.000 0.984 6 E CA 1.056 57.334 56.400 -0.203 0.000 0.806 6 E CB -0.133 29.523 29.700 -0.073 0.000 0.750 6 E HN 0.381 nan 8.360 nan 0.000 0.458 7 I N 0.122 120.337 120.570 -0.592 0.000 2.286 7 I HA -0.236 3.937 4.170 0.005 0.000 0.245 7 I C 2.358 178.142 176.117 -0.555 0.000 1.104 7 I CA 0.359 61.184 61.300 -0.792 0.000 1.397 7 I CB -0.089 37.277 38.000 -1.057 0.000 1.072 7 I HN 0.092 nan 8.210 nan 0.000 0.417 8 L N 0.377 121.320 121.223 -0.466 0.000 2.131 8 L HA -0.159 4.184 4.340 0.005 0.000 0.210 8 L C 2.891 179.614 176.870 -0.246 0.000 1.092 8 L CA 1.849 56.478 54.840 -0.352 0.000 0.759 8 L CB -1.716 40.142 42.059 -0.335 0.000 0.903 8 L HN 0.657 nan 8.230 nan 0.000 0.435 9 S N -0.643 114.938 115.700 -0.198 0.000 2.382 9 S HA -0.192 4.281 4.470 0.005 0.000 0.228 9 S C 1.944 176.518 174.600 -0.044 0.000 1.027 9 S CA 1.615 59.750 58.200 -0.108 0.000 0.991 9 S CB -0.638 62.518 63.200 -0.075 0.000 0.823 9 S HN 0.568 nan 8.310 nan 0.000 0.469 10 I N 1.347 121.909 120.570 -0.013 0.000 2.226 10 I HA -0.121 4.052 4.170 0.005 0.000 0.245 10 I C 2.457 178.666 176.117 0.154 0.000 1.100 10 I CA 1.163 62.571 61.300 0.181 0.000 1.374 10 I CB -0.367 37.824 38.000 0.318 0.000 1.057 10 I HN 0.279 nan 8.210 nan 0.000 0.413 11 L N 0.178 121.402 121.223 0.002 0.000 2.093 11 L HA -0.197 4.146 4.340 0.005 0.000 0.208 11 L C 2.434 179.208 176.870 -0.160 0.000 1.085 11 L CA 1.352 56.128 54.840 -0.106 0.000 0.755 11 L CB -0.544 41.328 42.059 -0.312 0.000 0.904 11 L HN 0.262 nan 8.230 nan 0.000 0.435 12 E N 0.106 120.214 120.200 -0.154 0.000 2.110 12 E HA -0.213 4.140 4.350 0.005 0.000 0.193 12 E C 2.288 178.805 176.600 -0.139 0.000 0.988 12 E CA 1.116 57.428 56.400 -0.148 0.000 0.804 12 E CB -0.128 29.499 29.700 -0.122 0.000 0.745 12 E HN 0.509 nan 8.360 nan 0.000 0.458 13 A N 0.916 123.689 122.820 -0.079 0.000 1.930 13 A HA -0.163 4.160 4.320 0.005 0.000 0.217 13 A C 1.945 179.413 177.584 -0.193 0.000 1.175 13 A CA 0.874 52.885 52.037 -0.043 0.000 0.627 13 A CB -0.641 18.443 19.000 0.139 0.000 0.815 13 A HN 0.356 nan 8.150 nan 0.000 0.443 14 F N 1.398 120.902 119.950 -0.744 0.000 2.126 14 F HA -0.003 4.527 4.527 0.005 0.000 0.299 14 F C 1.717 177.166 175.800 -0.585 0.000 1.096 14 F CA 1.046 58.284 58.000 -1.270 0.000 1.255 14 F CB -0.377 37.555 39.000 -1.779 0.000 0.997 14 F HN 0.166 nan 8.300 nan 0.000 0.479 15 A N 0.820 123.289 122.820 -0.585 0.000 3.135 15 A HA 0.488 4.811 4.320 0.005 0.000 0.253 15 A C 0.080 177.449 177.584 -0.359 0.000 1.638 15 A CA 0.359 52.087 52.037 -0.515 0.000 1.295 15 A CB -1.423 17.416 19.000 -0.269 0.000 1.106 15 A HN 0.340 nan 8.150 nan 0.000 0.648 16 S N -1.730 113.735 115.700 -0.391 0.000 2.541 16 S HA 0.432 4.905 4.470 0.005 0.000 0.280 16 S C 0.587 175.014 174.600 -0.290 0.000 1.112 16 S CA 0.052 58.095 58.200 -0.262 0.000 0.925 16 S CB 1.480 64.567 63.200 -0.188 0.000 1.067 16 S HN 0.150 nan 8.310 nan 0.000 0.479 17 T N 1.437 115.860 114.554 -0.217 0.000 2.867 17 T HA -0.024 4.328 4.350 0.005 0.000 0.268 17 T C 1.191 175.768 174.700 -0.205 0.000 1.057 17 T CA 1.917 63.886 62.100 -0.218 0.000 1.136 17 T CB -0.370 68.419 68.868 -0.132 0.000 0.874 17 T HN 0.750 nan 8.240 nan 0.000 0.466 18 E N 0.154 120.263 120.200 -0.152 0.000 2.230 18 E HA 0.153 4.506 4.350 0.005 0.000 0.192 18 E C 1.219 177.746 176.600 -0.123 0.000 0.987 18 E CA 0.554 56.886 56.400 -0.114 0.000 0.841 18 E CB 0.269 29.924 29.700 -0.075 0.000 0.783 18 E HN 0.367 nan 8.360 nan 0.000 0.481 22 S N 0.254 116.007 115.700 0.089 0.000 2.577 22 S HA 0.288 4.761 4.470 0.005 0.000 0.219 22 S C 1.751 176.369 174.600 0.029 0.000 0.962 22 S CA 0.421 58.674 58.200 0.089 0.000 0.921 22 S CB -0.167 63.060 63.200 0.046 0.000 0.789 22 S HN 0.428 nan 8.310 nan 0.000 0.497 23 F N 2.434 122.269 119.950 -0.191 0.000 2.154 23 F HA -0.058 4.471 4.527 0.004 0.000 0.301 23 F C 1.238 176.831 175.800 -0.345 0.000 1.087 23 F CA 1.380 59.194 58.000 -0.311 0.000 1.274 23 F CB -0.387 38.367 39.000 -0.410 0.000 1.009 23 F HN 0.253 nan 8.300 nan 0.000 0.485 24 F N -0.039 119.795 119.950 -0.194 0.000 2.416 24 F HA 0.029 4.558 4.527 0.004 0.000 0.296 24 F C 2.103 177.711 175.800 -0.320 0.000 1.099 24 F CA 0.539 58.244 58.000 -0.492 0.000 1.427 24 F CB -1.137 37.543 39.000 -0.534 0.000 1.079 24 F HN -0.071 nan 8.300 nan 0.000 0.536 25 L N -0.098 121.129 121.223 0.007 0.000 2.079 25 L HA -0.235 4.108 4.340 0.005 0.000 0.210 25 L C 1.708 178.538 176.870 -0.066 0.000 1.081 25 L CA 1.464 56.306 54.840 0.002 0.000 0.752 25 L CB -0.455 41.626 42.059 0.038 0.000 0.896 25 L HN 0.130 nan 8.230 nan 0.000 0.433 26 D N -1.287 119.030 120.400 -0.139 0.000 2.338 26 D HA -0.015 4.628 4.640 0.005 0.000 0.208 26 D C 1.073 177.247 176.300 -0.210 0.000 0.997 26 D CA 0.562 54.476 54.000 -0.144 0.000 0.880 26 D CB 0.077 40.802 40.800 -0.125 0.000 0.980 26 D HN 0.333 nan 8.370 nan 0.000 0.509 27 N N 0.073 118.538 118.700 -0.393 0.000 2.159 27 N HA 0.215 4.957 4.740 0.005 0.000 0.217 27 N C -0.102 175.178 175.510 -0.382 0.000 1.223 27 N CA -0.068 52.716 53.050 -0.442 0.000 0.896 27 N CB 1.719 39.703 38.487 -0.839 0.000 1.064 27 N HN -0.009 nan 8.380 nan 0.000 0.518 28 A N 0.625 123.243 122.820 -0.337 0.000 2.320 28 A HA 0.621 4.944 4.320 0.005 0.000 0.334 28 A C 0.598 178.122 177.584 -0.100 0.000 1.147 28 A CA -0.457 51.401 52.037 -0.298 0.000 0.820 28 A CB 0.488 19.107 19.000 -0.634 0.000 1.218 28 A HN 0.155 nan 8.150 nan 0.000 0.482 29 T N -0.968 113.585 114.554 -0.002 0.000 2.860 29 T HA 0.426 4.779 4.350 0.005 0.000 0.299 29 T C 1.330 176.088 174.700 0.097 0.000 1.045 29 T CA 0.089 62.226 62.100 0.063 0.000 1.071 29 T CB 0.974 69.906 68.868 0.106 0.000 0.985 29 T HN 1.342 nan 8.240 nan 0.000 0.537 30 A N 1.559 124.426 122.820 0.078 0.000 1.978 30 A HA -0.080 4.242 4.320 0.005 0.000 0.220 30 A C 1.868 179.519 177.584 0.112 0.000 1.170 30 A CA 1.594 53.681 52.037 0.082 0.000 0.636 30 A CB -0.769 18.265 19.000 0.057 0.000 0.810 30 A HN 0.982 nan 8.150 nan 0.000 0.448 31 D N -1.747 118.728 120.400 0.126 0.000 2.342 31 D HA 0.054 4.697 4.640 0.005 0.000 0.221 31 D C 0.354 176.768 176.300 0.190 0.000 1.101 31 D CA -0.662 53.419 54.000 0.134 0.000 0.837 31 D CB -0.793 40.069 40.800 0.104 0.000 0.938 31 D HN 0.308 nan 8.370 nan 0.000 0.508 32 F N 1.516 121.490 119.950 0.040 0.000 2.607 32 F HA 0.259 4.788 4.527 0.004 0.000 0.374 32 F C -0.504 175.211 175.800 -0.142 0.000 1.104 32 F CA 0.082 58.060 58.000 -0.037 0.000 1.296 32 F CB 0.389 39.296 39.000 -0.156 0.000 1.085 32 F HN -0.151 nan 8.300 nan 0.000 0.584 33 L N 6.696 127.105 121.223 -1.356 0.000 2.371 33 L HA 0.415 4.758 4.340 0.005 0.000 0.262 33 L C -1.382 174.194 176.870 -2.157 0.000 1.006 33 L CA -1.028 52.949 54.840 -1.438 0.000 0.818 33 L CB 2.104 43.652 42.059 -0.852 0.000 1.354 33 L HN 0.621 nan 8.230 nan 0.000 0.415 34 F N 3.517 122.638 119.950 -1.382 0.000 2.388 34 F HA 0.527 5.057 4.527 0.004 0.000 0.358 34 F C -0.444 175.028 175.800 -0.546 0.000 1.122 34 F CA -0.684 56.780 58.000 -0.894 0.000 1.056 34 F CB 0.817 39.594 39.000 -0.372 0.000 1.155 34 F HN 0.105 nan 8.300 nan 0.000 0.461 35 I N 7.060 127.064 120.570 -0.944 0.000 2.297 35 I HA 0.306 4.479 4.170 0.005 0.000 0.291 35 I C 0.514 176.301 176.117 -0.550 0.000 1.033 35 I CA -0.330 60.633 61.300 -0.561 0.000 1.253 35 I CB 0.701 38.464 38.000 -0.396 0.000 1.396 35 I HN 0.636 nan 8.210 nan 0.000 0.476 36 R N 6.834 127.197 120.500 -0.227 0.000 2.801 36 R HA 0.135 4.478 4.340 0.005 0.000 0.273 36 R C -1.219 175.032 176.300 -0.081 0.000 1.080 36 R CA -1.105 54.954 56.100 -0.068 0.000 1.197 36 R CB 0.047 30.392 30.300 0.076 0.000 1.109 36 R HN 0.294 nan 8.270 nan 0.000 0.535 37 P HA -0.188 nan 4.420 nan 0.000 0.218 37 P C 0.961 178.250 177.300 -0.018 0.000 1.148 37 P CA 1.468 64.556 63.100 -0.021 0.000 0.822 37 P CB 0.125 31.831 31.700 0.009 0.000 0.784 38 S N -1.924 113.769 115.700 -0.011 0.000 2.474 38 S HA 0.042 4.515 4.470 0.005 0.000 0.235 38 S C 1.843 176.435 174.600 -0.014 0.000 0.997 38 S CA 1.053 59.248 58.200 -0.009 0.000 0.949 38 S CB -1.383 61.816 63.200 -0.003 0.000 0.766 38 S HN 0.309 nan 8.310 nan 0.000 0.517 39 G N 1.021 109.804 108.800 -0.028 0.000 2.195 39 G HA2 -0.226 3.737 3.960 0.005 0.000 0.246 39 G HA3 -0.226 3.737 3.960 0.005 0.000 0.246 39 G C -0.216 174.668 174.900 -0.027 0.000 0.984 39 G CA -0.078 45.005 45.100 -0.028 0.000 0.633 39 G HN 0.533 nan 8.290 nan 0.000 0.525 40 N N 2.678 121.366 118.700 -0.019 0.000 2.458 40 N HA 0.444 5.187 4.740 0.005 0.000 0.270 40 N C -2.265 173.235 175.510 -0.017 0.000 1.102 40 N CA -1.082 51.963 53.050 -0.008 0.000 0.967 40 N CB 1.552 40.042 38.487 0.005 0.000 1.078 40 N HN 0.271 nan 8.380 nan 0.000 0.471 41 P HA 0.253 nan 4.420 nan 0.000 0.277 41 P C -0.596 176.707 177.300 0.004 0.000 1.240 41 P CA -0.224 62.837 63.100 -0.064 0.000 0.798 41 P CB 1.219 32.875 31.700 -0.074 0.000 0.979 42 L N 2.021 123.264 121.223 0.034 0.000 2.386 42 L HA 0.356 4.699 4.340 0.005 0.000 0.271 42 L C 0.615 177.522 176.870 0.061 0.000 0.993 42 L CA -0.923 53.982 54.840 0.109 0.000 0.819 42 L CB 1.890 44.103 42.059 0.255 0.000 1.294 42 L HN 0.417 nan 8.230 nan 0.000 0.414 43 D N 1.717 122.171 120.400 0.090 0.000 2.478 43 D HA 0.268 4.911 4.640 0.005 0.000 0.269 43 D C 0.976 177.428 176.300 0.253 0.000 1.232 43 D CA -0.156 53.916 54.000 0.120 0.000 1.059 43 D CB 0.942 41.800 40.800 0.097 0.000 1.104 43 D HN 0.487 nan 8.370 nan 0.000 0.566 44 A N -0.265 122.728 122.820 0.287 0.000 1.940 44 A HA -0.217 4.106 4.320 0.005 0.000 0.219 44 A C 1.970 179.748 177.584 0.323 0.000 1.176 44 A CA 2.317 54.559 52.037 0.341 0.000 0.631 44 A CB -0.799 18.340 19.000 0.232 0.000 0.814 44 A HN 0.521 nan 8.150 nan 0.000 0.446 45 K N -0.070 120.461 120.400 0.219 0.000 2.062 45 K HA 0.016 4.339 4.320 0.005 0.000 0.205 45 K C 1.935 178.643 176.600 0.179 0.000 1.051 45 K CA 1.618 58.011 56.287 0.177 0.000 0.941 45 K CB -1.075 31.496 32.500 0.118 0.000 0.719 45 K HN 0.279 nan 8.250 nan 0.000 0.440 46 G N -0.130 108.775 108.800 0.175 0.000 2.440 46 G HA2 -0.275 3.688 3.960 0.005 0.000 0.218 46 G HA3 -0.275 3.688 3.960 0.005 0.000 0.218 46 G C 1.551 176.556 174.900 0.175 0.000 1.154 46 G CA 0.866 46.052 45.100 0.144 0.000 0.767 46 G HN 0.386 nan 8.290 nan 0.000 0.552 47 F N 1.177 121.209 119.950 0.137 0.000 2.134 47 F HA 0.004 4.534 4.527 0.005 0.000 0.299 47 F C 2.566 178.502 175.800 0.227 0.000 1.097 47 F CA 1.977 60.075 58.000 0.164 0.000 1.264 47 F CB -0.058 39.121 39.000 0.299 0.000 1.001 47 F HN 0.274 nan 8.300 nan 0.000 0.479 48 E N 0.367 120.788 120.200 0.369 0.000 2.110 48 E HA -0.183 4.170 4.350 0.005 0.000 0.193 48 E C 0.678 177.354 176.600 0.127 0.000 0.988 48 E CA 0.462 57.019 56.400 0.261 0.000 0.804 48 E CB -0.169 29.667 29.700 0.227 0.000 0.745 48 E HN 0.352 nan 8.360 nan 0.000 0.458 52 S N -0.788 114.977 115.700 0.108 0.000 2.527 52 S HA -0.023 4.450 4.470 0.005 0.000 0.222 52 S C 1.490 176.119 174.600 0.048 0.000 0.985 52 S CA 1.294 59.543 58.200 0.081 0.000 0.921 52 S CB -0.182 63.055 63.200 0.061 0.000 0.772 52 S HN 0.030 nan 8.310 nan 0.000 0.529 53 S N 1.376 117.087 115.700 0.019 0.000 2.372 53 S HA 0.115 4.588 4.470 0.005 0.000 0.227 53 S C 1.925 176.538 174.600 0.021 0.000 1.044 53 S CA 1.697 59.901 58.200 0.006 0.000 1.050 53 S CB -1.018 62.173 63.200 -0.014 0.000 0.901 53 S HN 1.197 nan 8.310 nan 0.000 0.447 54 G N 0.482 109.307 108.800 0.042 0.000 2.349 54 G HA2 -0.222 3.741 3.960 0.005 0.000 0.213 54 G HA3 -0.222 3.741 3.960 0.005 0.000 0.213 54 G C 0.548 175.470 174.900 0.036 0.000 1.044 54 G CA 0.420 45.544 45.100 0.039 0.000 0.633 54 G HN 0.447 nan 8.290 nan 0.000 0.506 55 D N 0.097 120.506 120.400 0.015 0.000 2.317 55 D HA 0.163 4.806 4.640 0.005 0.000 0.211 55 D C 0.802 177.148 176.300 0.075 0.000 0.966 55 D CA 0.683 54.671 54.000 -0.020 0.000 0.876 55 D CB 0.451 41.182 40.800 -0.115 0.000 0.927 55 D HN 0.410 nan 8.370 nan 0.000 0.519 56 L N 1.085 122.388 121.223 0.133 0.000 2.319 56 L HA 0.345 4.688 4.340 0.005 0.000 0.281 56 L C -1.142 175.901 176.870 0.289 0.000 1.005 56 L CA -0.576 54.386 54.840 0.202 0.000 0.828 56 L CB 1.873 43.895 42.059 -0.062 0.000 1.227 56 L HN -0.366 nan 8.230 nan 0.000 0.415 57 V N 5.837 125.972 119.914 0.369 0.000 2.531 57 V HA 0.412 4.534 4.120 0.005 0.000 0.301 57 V C -0.485 175.851 176.094 0.404 0.000 1.034 57 V CA -0.705 61.800 62.300 0.340 0.000 0.865 57 V CB 1.824 33.764 31.823 0.195 0.000 0.995 57 V HN 0.628 nan 8.190 nan 0.000 0.424 58 L N 4.202 125.592 121.223 0.278 0.000 2.290 58 L HA 0.429 4.772 4.340 0.005 0.000 0.284 58 L C 0.994 177.902 176.870 0.064 0.000 1.078 58 L CA 0.854 55.768 54.840 0.124 0.000 0.815 58 L CB 0.940 42.827 42.059 -0.287 0.000 1.162 58 L HN 0.749 nan 8.230 nan 0.000 0.435 59 E N 1.664 121.923 120.200 0.097 0.000 2.340 59 E HA 0.155 4.508 4.350 0.005 0.000 0.198 59 E C -0.330 176.277 176.600 0.011 0.000 0.961 59 E CA 0.500 56.929 56.400 0.048 0.000 0.905 59 E CB 0.433 30.169 29.700 0.060 0.000 0.884 59 E HN 0.718 nan 8.360 nan 0.000 0.491 60 S N -0.436 115.273 115.700 0.015 0.000 2.552 60 S HA 0.767 5.240 4.470 0.005 0.000 0.272 60 S C -1.253 173.333 174.600 -0.024 0.000 1.150 60 S CA -0.815 57.374 58.200 -0.017 0.000 0.849 60 S CB 2.058 65.255 63.200 -0.004 0.000 1.113 60 S HN 0.100 nan 8.310 nan 0.000 0.458 61 A N 1.298 124.077 122.820 -0.068 0.000 2.547 61 A HA 0.876 5.199 4.320 0.005 0.000 0.297 61 A C -0.978 176.561 177.584 -0.075 0.000 1.056 61 A CA -0.645 51.348 52.037 -0.074 0.000 0.688 61 A CB 1.515 20.406 19.000 -0.182 0.000 1.282 61 A HN 1.224 nan 8.150 nan 0.000 0.400 62 E N 1.565 121.746 120.200 -0.031 0.000 2.383 62 E HA 0.569 4.922 4.350 0.005 0.000 0.275 62 E C -1.256 175.341 176.600 -0.005 0.000 0.918 62 E CA -0.988 55.390 56.400 -0.038 0.000 0.764 62 E CB 1.278 30.963 29.700 -0.024 0.000 1.252 62 E HN 0.301 nan 8.360 nan 0.000 0.449 63 I N 3.506 124.043 120.570 -0.055 0.000 2.293 63 I HA 0.040 4.212 4.170 0.005 0.000 0.299 63 I C 0.875 176.971 176.117 -0.036 0.000 1.153 63 I CA 0.106 61.370 61.300 -0.060 0.000 1.302 63 I CB -0.526 37.344 38.000 -0.216 0.000 1.460 63 I HN 0.735 nan 8.210 nan 0.000 0.552 64 T N 4.175 118.740 114.554 0.019 0.000 2.737 64 T HA -0.119 4.234 4.350 0.005 0.000 0.265 64 T C 0.934 175.595 174.700 -0.064 0.000 1.038 64 T CA 1.390 63.487 62.100 -0.004 0.000 1.144 64 T CB 0.020 68.911 68.868 0.038 0.000 0.866 64 T HN 0.359 nan 8.240 nan 0.000 0.434 65 K N 0.620 120.942 120.400 -0.129 0.000 2.561 65 K HA 0.448 4.771 4.320 0.005 0.000 0.254 65 K C -1.931 174.377 176.600 -0.486 0.000 0.942 65 K CA -0.382 55.727 56.287 -0.297 0.000 0.818 65 K CB 1.743 34.032 32.500 -0.351 0.000 1.306 65 K HN -0.154 nan 8.250 nan 0.000 0.435 66 V N 6.140 125.828 119.914 -0.377 0.000 2.406 66 V HA 0.261 4.384 4.120 0.005 0.000 0.272 66 V C 0.657 176.513 176.094 -0.398 0.000 1.043 66 V CA -0.388 61.732 62.300 -0.301 0.000 0.915 66 V CB 1.119 32.869 31.823 -0.122 0.000 0.988 66 V HN 0.823 nan 8.190 nan 0.000 0.466 67 H N 3.293 122.270 119.070 -0.155 0.000 2.553 67 H HA 0.283 4.842 4.556 0.005 0.000 0.276 67 H C 0.700 176.015 175.328 -0.022 0.000 0.979 67 H CA 0.289 56.211 56.048 -0.210 0.000 1.268 67 H CB 0.846 30.223 29.762 -0.640 0.000 1.450 67 H HN 0.490 nan 8.280 nan 0.000 0.527 68 K N -0.040 120.438 120.400 0.130 0.000 2.550 68 K HA 0.293 4.616 4.320 0.005 0.000 0.252 68 K C -2.197 174.501 176.600 0.164 0.000 0.943 68 K CA -0.590 55.780 56.287 0.137 0.000 0.806 68 K CB 2.105 34.683 32.500 0.130 0.000 1.289 68 K HN -0.057 nan 8.250 nan 0.000 0.435 69 F N 3.818 123.780 119.950 0.020 0.000 2.574 69 F HA 0.415 4.944 4.527 0.003 0.000 0.313 69 F C -1.667 174.130 175.800 -0.005 0.000 1.130 69 F CA -0.137 57.857 58.000 -0.010 0.000 0.936 69 F CB 1.542 40.504 39.000 -0.065 0.000 1.219 69 F HN 0.630 nan 8.300 nan 0.000 0.445 70 E N 5.969 125.493 120.200 -1.127 0.000 2.375 70 E HA 0.414 4.766 4.350 0.005 0.000 0.280 70 E C -1.908 174.221 176.600 -0.785 0.000 0.972 70 E CA -1.063 54.874 56.400 -0.773 0.000 0.782 70 E CB 1.958 31.502 29.700 -0.261 0.000 1.229 70 E HN 0.667 nan 8.360 nan 0.000 0.439 71 L N 2.071 123.053 121.223 -0.402 0.000 2.456 71 L HA 0.222 4.565 4.340 0.005 0.000 0.272 71 L C -0.121 176.713 176.870 -0.060 0.000 1.189 71 L CA -0.319 54.446 54.840 -0.126 0.000 0.846 71 L CB 0.281 42.379 42.059 0.065 0.000 1.111 71 L HN 0.511 nan 8.230 nan 0.000 0.475 72 L N 3.624 124.856 121.223 0.015 0.000 2.387 72 L HA 0.459 4.802 4.340 0.005 0.000 0.259 72 L C 0.642 177.551 176.870 0.065 0.000 1.050 72 L CA -0.364 54.493 54.840 0.027 0.000 0.922 72 L CB 0.618 42.694 42.059 0.027 0.000 1.280 72 L HN 0.933 nan 8.230 nan 0.000 0.449 73 G N 1.178 110.011 108.800 0.055 0.000 2.698 73 G HA2 -0.301 3.662 3.960 0.005 0.000 0.233 73 G HA3 -0.301 3.662 3.960 0.005 0.000 0.233 73 G C 0.527 175.489 174.900 0.104 0.000 1.352 73 G CA 0.127 45.265 45.100 0.064 0.000 0.879 73 G HN 0.485 nan 8.290 nan 0.000 0.567 74 S N -0.430 115.324 115.700 0.090 0.000 2.496 74 S HA 0.042 4.515 4.470 0.005 0.000 0.224 74 S C 1.487 176.162 174.600 0.124 0.000 0.996 74 S CA 1.403 59.670 58.200 0.113 0.000 0.927 74 S CB -0.268 62.967 63.200 0.058 0.000 0.774 74 S HN 0.553 nan 8.310 nan 0.000 0.524 75 N N 1.007 119.755 118.700 0.079 0.000 2.235 75 N HA 0.431 5.174 4.740 0.005 0.000 0.231 75 N C -0.432 175.149 175.510 0.118 0.000 1.177 75 N CA 0.242 53.265 53.050 -0.045 0.000 0.874 75 N CB 1.329 39.764 38.487 -0.087 0.000 1.097 75 N HN 0.342 nan 8.380 nan 0.000 0.518 76 A N -0.049 122.981 122.820 0.350 0.000 2.593 76 A HA 0.944 5.267 4.320 0.005 0.000 0.290 76 A C -1.429 176.389 177.584 0.390 0.000 1.126 76 A CA -0.484 51.814 52.037 0.435 0.000 0.695 76 A CB 1.641 20.772 19.000 0.219 0.000 1.290 76 A HN 0.097 nan 8.150 nan 0.000 0.414 77 A N -0.225 122.763 122.820 0.281 0.000 2.608 77 A HA 0.716 5.039 4.320 0.005 0.000 0.292 77 A C -1.512 176.114 177.584 0.071 0.000 1.066 77 A CA -0.129 51.919 52.037 0.019 0.000 0.676 77 A CB 0.740 19.623 19.000 -0.196 0.000 1.277 77 A HN 1.929 nan 8.150 nan 0.000 0.413 78 I N 0.380 120.892 120.570 -0.098 0.000 2.474 78 I HA 0.706 4.878 4.170 0.005 0.000 0.294 78 I C -1.060 175.056 176.117 -0.001 0.000 1.005 78 I CA -0.646 60.667 61.300 0.023 0.000 1.113 78 I CB 1.466 39.468 38.000 0.004 0.000 1.289 78 I HN 0.830 nan 8.210 nan 0.000 0.436 79 C N 7.721 127.162 119.300 0.236 0.000 2.446 79 C HA 0.700 5.163 4.460 0.005 0.000 0.329 79 C C -0.919 174.298 174.990 0.379 0.000 1.166 79 C CA -0.288 58.923 59.018 0.321 0.000 1.341 79 C CB 0.776 28.751 27.740 0.392 0.000 1.970 79 C HN 0.581 nan 8.230 nan 0.000 0.452 80 V N 7.204 127.290 119.914 0.287 0.000 2.459 80 V HA 0.771 4.894 4.120 0.005 0.000 0.295 80 V C -0.262 175.964 176.094 0.219 0.000 1.029 80 V CA -0.147 62.275 62.300 0.203 0.000 0.874 80 V CB 1.123 33.037 31.823 0.152 0.000 0.985 80 V HN 0.805 nan 8.190 nan 0.000 0.438 81 F N 1.085 121.053 119.950 0.030 0.000 2.686 81 F HA 0.758 5.288 4.527 0.004 0.000 0.311 81 F C -0.438 175.359 175.800 -0.005 0.000 1.128 81 F CA -0.943 56.992 58.000 -0.110 0.000 0.946 81 F CB 1.476 40.428 39.000 -0.080 0.000 1.336 81 F HN 0.220 nan 8.300 nan 0.000 0.457 82 T N 3.002 117.586 114.554 0.051 0.000 2.767 82 T HA 0.535 4.888 4.350 0.005 0.000 0.288 82 T C -1.069 173.784 174.700 0.255 0.000 0.963 82 T CA -0.270 61.906 62.100 0.126 0.000 1.019 82 T CB 1.114 70.072 68.868 0.151 0.000 0.923 82 T HN 0.687 nan 8.240 nan 0.000 0.468 83 L N 4.004 125.381 121.223 0.256 0.000 2.265 83 L HA 0.700 5.043 4.340 0.005 0.000 0.289 83 L C 0.309 177.300 176.870 0.201 0.000 1.033 83 L CA -0.057 54.973 54.840 0.317 0.000 0.814 83 L CB 0.650 42.952 42.059 0.406 0.000 1.203 83 L HN 0.698 nan 8.230 nan 0.000 0.423 84 G N 3.324 112.214 108.800 0.149 0.000 2.347 84 G HA2 0.592 4.555 3.960 0.005 0.000 0.314 84 G HA3 0.592 4.555 3.960 0.005 0.000 0.314 84 G C -0.907 174.059 174.900 0.110 0.000 1.126 84 G CA -0.268 44.906 45.100 0.122 0.000 0.929 84 G HN 0.623 nan 8.290 nan 0.000 0.441 85 S N 1.037 116.826 115.700 0.147 0.000 2.599 85 S HA 0.604 5.077 4.470 0.005 0.000 0.287 85 S C -0.509 174.210 174.600 0.199 0.000 1.105 85 S CA -0.880 57.417 58.200 0.162 0.000 0.899 85 S CB 2.303 65.631 63.200 0.213 0.000 1.100 85 S HN 0.566 nan 8.310 nan 0.000 0.482 86 K N 1.503 122.010 120.400 0.179 0.000 2.345 86 K HA 0.662 4.985 4.320 0.005 0.000 0.255 86 K C -1.316 175.440 176.600 0.261 0.000 0.934 86 K CA -0.536 55.839 56.287 0.148 0.000 0.801 86 K CB 1.427 33.962 32.500 0.059 0.000 1.137 86 K HN 0.622 nan 8.250 nan 0.000 0.424 87 F N -1.482 118.530 119.950 0.102 0.000 2.626 87 F HA 0.582 5.112 4.527 0.005 0.000 0.311 87 F C -0.719 175.158 175.800 0.128 0.000 1.088 87 F CA -1.018 57.068 58.000 0.143 0.000 0.949 87 F CB 1.471 40.608 39.000 0.229 0.000 1.322 87 F HN 0.362 nan 8.300 nan 0.000 0.461 88 T N -0.031 114.682 114.554 0.265 0.000 2.807 88 T HA 0.572 4.924 4.350 0.005 0.000 0.279 88 T C -1.834 173.067 174.700 0.336 0.000 0.993 88 T CA -0.536 61.650 62.100 0.143 0.000 0.970 88 T CB 1.383 70.307 68.868 0.094 0.000 0.950 88 T HN 0.860 nan 8.240 nan 0.000 0.441 89 Y N 2.055 122.421 120.300 0.109 0.000 2.326 89 Y HA 0.464 5.017 4.550 0.005 0.000 0.329 89 Y C 0.444 176.378 175.900 0.055 0.000 0.973 89 Y CA -0.305 57.879 58.100 0.139 0.000 1.162 89 Y CB 0.619 39.226 38.460 0.246 0.000 1.147 89 Y HN 1.243 nan 8.280 nan 0.000 0.456 90 K N 3.231 123.412 120.400 -0.365 0.000 3.311 90 K HA -0.005 4.318 4.320 0.005 0.000 0.270 90 K C 1.140 177.635 176.600 -0.174 0.000 0.927 90 K CA 1.611 57.672 56.287 -0.377 0.000 0.706 90 K CB -2.541 29.559 32.500 -0.666 0.000 1.418 90 K HN 2.481 nan 8.250 nan 0.000 0.459 91 G N -2.179 106.572 108.800 -0.082 0.000 2.175 91 G HA2 0.032 3.995 3.960 0.005 0.000 0.244 91 G HA3 0.032 3.995 3.960 0.005 0.000 0.244 91 G C 0.536 175.420 174.900 -0.025 0.000 0.982 91 G CA 0.942 46.015 45.100 -0.045 0.000 0.641 91 G HN 2.616 nan 8.290 nan 0.000 0.527 92 T N -2.411 112.136 114.554 -0.012 0.000 2.886 92 T HA 0.687 5.040 4.350 0.005 0.000 0.292 92 T C -0.514 174.152 174.700 -0.057 0.000 1.012 92 T CA -0.479 61.609 62.100 -0.021 0.000 0.982 92 T CB 2.552 71.415 68.868 -0.009 0.000 1.018 92 T HN 0.308 nan 8.240 nan 0.000 0.451 93 Q N 2.104 121.854 119.800 -0.084 0.000 2.293 93 Q HA 0.297 4.640 4.340 0.005 0.000 0.251 93 Q C -0.789 175.066 176.000 -0.242 0.000 0.930 93 Q CA -0.309 55.402 55.803 -0.153 0.000 0.893 93 Q CB 0.619 29.301 28.738 -0.092 0.000 1.215 93 Q HN 0.697 nan 8.270 nan 0.000 0.425 94 N N 2.529 120.949 118.700 -0.467 0.000 2.229 94 N HA 0.318 5.061 4.740 0.005 0.000 0.298 94 N C -1.567 173.727 175.510 -0.360 0.000 1.114 94 N CA -0.581 52.163 53.050 -0.509 0.000 0.776 94 N CB 1.679 39.564 38.487 -1.002 0.000 1.501 94 N HN 0.505 nan 8.380 nan 0.000 0.474 95 D N 0.458 120.783 120.400 -0.126 0.000 2.193 95 D HA 0.364 5.006 4.640 0.005 0.000 0.249 95 D C -0.825 175.549 176.300 0.124 0.000 1.034 95 D CA 0.283 54.292 54.000 0.015 0.000 0.902 95 D CB 1.596 42.414 40.800 0.029 0.000 1.182 95 D HN 0.440 nan 8.370 nan 0.000 0.436 96 D N 0.649 121.176 120.400 0.213 0.000 2.964 96 D HA 0.398 5.041 4.640 0.005 0.000 0.234 96 D C -1.566 174.853 176.300 0.198 0.000 1.223 96 D CA -0.546 53.613 54.000 0.264 0.000 0.889 96 D CB 1.169 42.221 40.800 0.421 0.000 1.609 96 D HN 0.056 nan 8.370 nan 0.000 0.523 97 L N 5.500 126.825 121.223 0.170 0.000 2.511 97 L HA 0.464 4.806 4.340 0.005 0.000 0.252 97 L C -2.651 174.312 176.870 0.155 0.000 1.542 97 L CA -1.314 53.620 54.840 0.157 0.000 0.822 97 L CB 1.338 43.481 42.059 0.139 0.000 1.050 97 L HN 0.233 nan 8.230 nan 0.000 0.516 98 P HA 0.274 nan 4.420 nan 0.000 0.278 98 P C -0.602 176.764 177.300 0.111 0.000 1.258 98 P CA -0.167 63.008 63.100 0.125 0.000 0.811 98 P CB 0.974 32.743 31.700 0.115 0.000 1.063 99 T N 0.750 115.370 114.554 0.110 0.000 2.817 99 T HA 0.335 4.688 4.350 0.005 0.000 0.293 99 T C -0.030 174.630 174.700 -0.067 0.000 0.964 99 T CA -0.144 62.006 62.100 0.083 0.000 1.085 99 T CB 0.206 69.214 68.868 0.234 0.000 0.921 99 T HN 0.099 nan 8.240 nan 0.000 0.502 100 V N 3.698 123.437 119.914 -0.292 0.000 2.487 100 V HA 0.408 4.531 4.120 0.005 0.000 0.298 100 V C 0.228 176.106 176.094 -0.359 0.000 1.028 100 V CA -0.883 61.157 62.300 -0.433 0.000 0.860 100 V CB 2.041 33.351 31.823 -0.855 0.000 0.991 100 V HN 0.913 nan 8.190 nan 0.000 0.427 101 T N 3.889 118.365 114.554 -0.129 0.000 2.743 101 T HA 0.516 4.869 4.350 0.005 0.000 0.292 101 T C 0.089 174.842 174.700 0.089 0.000 0.972 101 T CA -0.318 61.795 62.100 0.021 0.000 0.967 101 T CB 0.991 69.901 68.868 0.069 0.000 0.926 101 T HN 0.887 nan 8.240 nan 0.000 0.459 102 S N 3.729 119.560 115.700 0.217 0.000 2.536 102 S HA 0.814 5.287 4.470 0.005 0.000 0.298 102 S C -0.822 173.949 174.600 0.286 0.000 1.083 102 S CA -0.967 57.394 58.200 0.268 0.000 0.995 102 S CB 1.159 64.627 63.200 0.447 0.000 1.058 102 S HN 0.433 nan 8.310 nan 0.000 0.488 103 I N 2.086 122.771 120.570 0.191 0.000 2.545 103 I HA 0.551 4.724 4.170 0.005 0.000 0.292 103 I C -1.232 174.919 176.117 0.057 0.000 1.040 103 I CA -0.764 60.665 61.300 0.214 0.000 1.068 103 I CB 1.511 39.625 38.000 0.190 0.000 1.251 103 I HN 0.678 nan 8.210 nan 0.000 0.424 104 F N 4.016 124.101 119.950 0.225 0.000 2.546 104 F HA 0.580 5.110 4.527 0.005 0.000 0.320 104 F C 0.244 176.291 175.800 0.412 0.000 1.076 104 F CA -0.643 57.541 58.000 0.308 0.000 0.928 104 F CB 2.101 41.238 39.000 0.228 0.000 1.189 104 F HN 0.180 nan 8.300 nan 0.000 0.465 105 K N 1.628 122.368 120.400 0.565 0.000 2.469 105 K HA 0.397 4.720 4.320 0.005 0.000 0.254 105 K C -1.171 175.565 176.600 0.226 0.000 0.939 105 K CA -1.166 55.347 56.287 0.377 0.000 0.812 105 K CB 2.929 35.542 32.500 0.189 0.000 1.301 105 K HN 0.481 nan 8.250 nan 0.000 0.433 106 K N 2.460 122.762 120.400 -0.164 0.000 2.258 106 K HA 0.357 4.680 4.320 0.005 0.000 0.284 106 K C -0.606 175.892 176.600 -0.170 0.000 1.051 106 K CA -0.473 55.571 56.287 -0.405 0.000 0.923 106 K CB 0.601 32.645 32.500 -0.759 0.000 1.046 106 K HN 0.325 nan 8.250 nan 0.000 0.474 107 I N 3.034 123.536 120.570 -0.113 0.000 2.447 107 I HA 0.054 4.226 4.170 0.005 0.000 0.287 107 I C -0.001 176.075 176.117 -0.070 0.000 1.023 107 I CA -0.585 60.679 61.300 -0.060 0.000 1.083 107 I CB 1.219 39.211 38.000 -0.013 0.000 1.245 107 I HN 0.737 nan 8.210 nan 0.000 0.434 108 D N 5.473 125.834 120.400 -0.065 0.000 2.701 108 D HA -0.256 4.387 4.640 0.005 0.000 0.235 108 D C 0.655 176.908 176.300 -0.078 0.000 1.155 108 D CA 1.519 55.484 54.000 -0.058 0.000 0.649 108 D CB -0.454 40.324 40.800 -0.036 0.000 1.050 108 D HN 0.846 nan 8.370 nan 0.000 0.425 109 E N -2.422 117.703 120.200 -0.125 0.000 3.628 109 E HA -0.276 4.077 4.350 0.005 0.000 0.309 109 E C -0.287 176.201 176.600 -0.187 0.000 0.839 109 E CA 1.199 57.504 56.400 -0.160 0.000 1.123 109 E CB -0.938 28.704 29.700 -0.098 0.000 1.568 109 E HN 0.570 nan 8.360 nan 0.000 0.440 110 K N 0.018 120.318 120.400 -0.167 0.000 2.324 110 K HA 0.392 4.715 4.320 0.005 0.000 0.253 110 K C -0.745 175.805 176.600 -0.083 0.000 0.932 110 K CA -0.649 55.580 56.287 -0.097 0.000 0.799 110 K CB 1.045 33.540 32.500 -0.009 0.000 1.154 110 K HN -0.017 nan 8.250 nan 0.000 0.425 111 W N 2.801 124.153 121.300 0.086 0.000 2.253 111 W HA 0.160 4.821 4.660 0.003 0.000 0.322 111 W C 0.313 176.943 176.519 0.184 0.000 1.342 111 W CA -0.064 57.374 57.345 0.154 0.000 1.218 111 W CB 0.605 30.154 29.460 0.150 0.000 1.205 111 W HN 0.220 nan 8.180 nan 0.000 0.551 112 K N 1.799 122.501 120.400 0.504 0.000 2.477 112 K HA 0.481 4.804 4.320 0.005 0.000 0.255 112 K C -1.143 175.593 176.600 0.227 0.000 0.952 112 K CA -1.214 55.245 56.287 0.287 0.000 0.826 112 K CB 2.255 34.824 32.500 0.116 0.000 1.331 112 K HN 0.053 nan 8.250 nan 0.000 0.437 113 V N 2.031 121.910 119.914 -0.058 0.000 2.521 113 V HA 0.085 4.208 4.120 0.005 0.000 0.286 113 V C 0.813 176.860 176.094 -0.078 0.000 1.034 113 V CA 0.326 62.396 62.300 -0.383 0.000 1.045 113 V CB 0.770 32.401 31.823 -0.320 0.000 0.974 113 V HN 1.040 nan 8.190 nan 0.000 0.480 114 A N 4.840 127.674 122.820 0.022 0.000 2.167 114 A HA 0.323 4.646 4.320 0.005 0.000 0.208 114 A C 0.404 178.252 177.584 0.440 0.000 1.198 114 A CA 0.116 52.297 52.037 0.241 0.000 0.863 114 A CB 0.492 19.604 19.000 0.187 0.000 0.904 114 A HN 0.817 nan 8.150 nan 0.000 0.484 118 R N 0.679 120.958 120.500 -0.369 0.000 2.778 118 R HA 0.823 5.165 4.340 0.005 0.000 0.277 118 R C -0.518 175.725 176.300 -0.095 0.000 0.977 118 R CA -0.434 55.557 56.100 -0.180 0.000 0.950 118 R CB 1.855 32.107 30.300 -0.080 0.000 1.165 118 R HN 0.586 nan 8.270 nan 0.000 0.474 119 S N 0.981 116.667 115.700 -0.023 0.000 2.713 119 S HA 0.321 4.794 4.470 0.005 0.000 0.277 119 S C 0.203 174.824 174.600 0.034 0.000 1.168 119 S CA -0.466 57.738 58.200 0.007 0.000 0.994 119 S CB 0.959 64.179 63.200 0.033 0.000 1.054 119 S HN 0.820 nan 8.310 nan 0.000 0.555 120 S N -0.619 115.104 115.700 0.038 0.000 2.589 120 S HA 0.406 4.879 4.470 0.005 0.000 0.265 120 S C 0.930 175.578 174.600 0.080 0.000 1.342 120 S CA -0.318 57.914 58.200 0.055 0.000 1.005 120 S CB 0.017 63.243 63.200 0.043 0.000 0.909 120 S HN 1.260 nan 8.310 nan 0.000 0.555 121 G N -0.161 108.699 108.800 0.099 0.000 3.383 121 G HA2 0.300 4.263 3.960 0.005 0.000 0.251 121 G HA3 0.300 4.263 3.960 0.005 0.000 0.251 121 G C -0.006 174.963 174.900 0.115 0.000 1.203 121 G CA -0.421 44.755 45.100 0.127 0.000 0.852 121 G HN 0.616 nan 8.290 nan 0.000 0.531 122 Q N 0.708 120.563 119.800 0.092 0.000 2.233 122 Q HA 0.226 4.569 4.340 0.005 0.000 0.340 122 Q C 0.679 176.724 176.000 0.076 0.000 0.899 122 Q CA -0.387 55.464 55.803 0.079 0.000 1.139 122 Q CB 0.828 29.602 28.738 0.060 0.000 1.273 122 Q HN 0.334 nan 8.270 nan 0.000 0.431 123 S N -0.848 114.912 115.700 0.099 0.000 2.584 123 S HA 0.267 4.740 4.470 0.005 0.000 0.270 123 S C 0.144 174.808 174.600 0.107 0.000 1.346 123 S CA -0.553 57.711 58.200 0.107 0.000 1.018 123 S CB 1.231 64.534 63.200 0.172 0.000 0.899 123 S HN 0.283 nan 8.310 nan 0.000 0.542 127 L N 0.032 121.224 121.223 -0.051 0.000 2.554 127 L HA 0.428 4.771 4.340 0.005 0.000 0.226 127 L C 0.921 177.637 176.870 -0.257 0.000 1.137 127 L CA -0.063 54.656 54.840 -0.202 0.000 0.863 127 L CB -0.222 41.623 42.059 -0.356 0.000 0.985 127 L HN 0.280 nan 8.230 nan 0.000 0.451 128 W N 0.000 121.277 121.300 -0.039 0.000 2.388 128 W HA 0.000 4.663 4.660 0.005 0.000 0.303 128 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 128 W CB 0.000 29.410 29.460 -0.083 0.000 1.126 128 W HN 0.000 nan 8.180 nan 0.000 0.535