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 3g0k_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTAEEQANH DLVIEXYNKV LIAXDSSAVD RYIAPGYVQH SSLAEPSVEA DATA SEQUENCE LKGFLDRVRA ESPDARQTIH RSFVDGDHVI THTHVERWPG DAGLAVVDIF DATA SEQUENCE RVEGGXIVEH WDVIQDVPAN PVNPNSXF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 R N 1.950 122.460 120.500 0.016 0.000 2.338 3 R HA 0.509 4.857 4.340 0.013 0.000 0.317 3 R C 0.117 176.429 176.300 0.019 0.000 0.968 3 R CA 0.351 56.462 56.100 0.019 0.000 0.849 3 R CB 1.466 31.768 30.300 0.003 0.000 1.128 3 R HN 0.542 nan 8.270 nan 0.000 0.448 4 T N -0.526 114.045 114.554 0.028 0.000 2.766 4 T HA 0.154 4.512 4.350 0.013 0.000 0.295 4 T C 1.530 176.247 174.700 0.028 0.000 1.024 4 T CA -0.174 61.942 62.100 0.027 0.000 1.018 4 T CB 1.323 70.210 68.868 0.032 0.000 1.002 4 T HN 0.608 nan 8.240 nan 0.000 0.532 5 A N 0.496 123.331 122.820 0.025 0.000 1.908 5 A HA -0.098 4.230 4.320 0.013 0.000 0.218 5 A C 2.281 179.887 177.584 0.036 0.000 1.181 5 A CA 2.100 54.153 52.037 0.027 0.000 0.627 5 A CB -1.228 17.786 19.000 0.022 0.000 0.818 5 A HN 1.019 nan 8.150 nan 0.000 0.445 6 E N 0.276 120.500 120.200 0.039 0.000 2.106 6 E HA -0.166 4.192 4.350 0.013 0.000 0.192 6 E C 1.825 178.462 176.600 0.061 0.000 0.984 6 E CA 1.682 58.109 56.400 0.046 0.000 0.806 6 E CB -0.326 29.400 29.700 0.044 0.000 0.750 6 E HN 0.702 nan 8.360 nan 0.000 0.458 7 E N -0.187 120.051 120.200 0.064 0.000 2.058 7 E HA -0.289 4.070 4.350 0.013 0.000 0.194 7 E C 2.103 178.761 176.600 0.097 0.000 0.997 7 E CA 1.438 57.888 56.400 0.083 0.000 0.801 7 E CB -0.158 29.587 29.700 0.074 0.000 0.746 7 E HN 0.208 nan 8.360 nan 0.000 0.450 8 Q N 0.657 120.497 119.800 0.067 0.000 2.096 8 Q HA -0.150 4.198 4.340 0.013 0.000 0.204 8 Q C 1.917 177.982 176.000 0.109 0.000 0.982 8 Q CA 1.892 57.736 55.803 0.068 0.000 0.850 8 Q CB -0.352 28.402 28.738 0.027 0.000 0.901 8 Q HN 0.270 nan 8.270 nan 0.000 0.422 9 A N 0.358 123.226 122.820 0.080 0.000 1.902 9 A HA -0.210 4.118 4.320 0.013 0.000 0.217 9 A C 1.898 179.528 177.584 0.077 0.000 1.181 9 A CA 1.688 53.768 52.037 0.071 0.000 0.623 9 A CB -0.723 18.308 19.000 0.051 0.000 0.818 9 A HN 0.466 nan 8.150 nan 0.000 0.443 10 N N -0.680 118.072 118.700 0.087 0.000 2.120 10 N HA -0.169 4.579 4.740 0.013 0.000 0.188 10 N C 1.731 177.286 175.510 0.075 0.000 1.024 10 N CA 1.489 54.586 53.050 0.079 0.000 0.852 10 N CB -0.745 37.798 38.487 0.093 0.000 1.003 10 N HN 0.743 nan 8.380 nan 0.000 0.424 11 H N 1.260 120.347 119.070 0.029 0.000 2.290 11 H HA -0.109 4.455 4.556 0.013 0.000 0.298 11 H C 0.544 175.859 175.328 -0.022 0.000 1.087 11 H CA 1.663 57.718 56.048 0.012 0.000 1.291 11 H CB 0.104 29.876 29.762 0.017 0.000 1.369 11 H HN 0.111 nan 8.280 nan 0.000 0.492 12 D N 0.743 121.187 120.400 0.073 0.000 2.178 12 D HA -0.105 4.543 4.640 0.013 0.000 0.202 12 D C 2.492 178.755 176.300 -0.063 0.000 0.974 12 D CA 1.117 55.125 54.000 0.014 0.000 0.841 12 D CB -0.238 40.619 40.800 0.095 0.000 0.953 12 D HN 0.526 nan 8.370 nan 0.000 0.478 13 L N -1.350 119.855 121.223 -0.029 0.000 2.109 13 L HA -0.027 4.321 4.340 0.013 0.000 0.207 13 L C 2.098 178.877 176.870 -0.151 0.000 1.086 13 L CA 1.000 55.838 54.840 -0.005 0.000 0.760 13 L CB -0.883 41.225 42.059 0.082 0.000 0.910 13 L HN -0.190 nan 8.230 nan 0.000 0.437 14 V N 0.445 120.216 119.914 -0.238 0.000 2.358 14 V HA -0.220 3.908 4.120 0.013 0.000 0.246 14 V C 2.711 178.566 176.094 -0.400 0.000 1.047 14 V CA 1.613 63.662 62.300 -0.419 0.000 1.035 14 V CB -0.556 30.972 31.823 -0.492 0.000 0.658 14 V HN 0.411 nan 8.190 nan 0.000 0.452 15 I N -0.197 120.153 120.570 -0.367 0.000 2.252 15 I HA -0.103 4.075 4.170 0.013 0.000 0.245 15 I C 1.568 177.550 176.117 -0.224 0.000 1.102 15 I CA 0.888 62.018 61.300 -0.284 0.000 1.385 15 I CB -0.827 36.986 38.000 -0.313 0.000 1.064 15 I HN 0.488 nan 8.210 nan 0.000 0.414 19 N N 1.037 119.744 118.700 0.011 0.000 2.039 19 N HA -0.106 4.642 4.740 0.013 0.000 0.193 19 N C 1.390 176.863 175.510 -0.061 0.000 1.044 19 N CA 1.805 54.846 53.050 -0.015 0.000 0.847 19 N CB -0.079 38.377 38.487 -0.051 0.000 1.030 19 N HN 0.256 nan 8.380 nan 0.000 0.422 20 K N 0.480 120.803 120.400 -0.127 0.000 2.167 20 K HA 0.108 4.436 4.320 0.013 0.000 0.203 20 K C 2.016 178.581 176.600 -0.059 0.000 1.052 20 K CA 0.311 56.554 56.287 -0.072 0.000 0.956 20 K CB -0.211 32.273 32.500 -0.027 0.000 0.735 20 K HN 0.054 nan 8.250 nan 0.000 0.451 21 V N 1.013 120.850 119.914 -0.129 0.000 2.403 21 V HA -0.049 4.079 4.120 0.013 0.000 0.239 21 V C 2.300 178.328 176.094 -0.109 0.000 1.041 21 V CA 0.952 63.197 62.300 -0.093 0.000 1.051 21 V CB -0.284 31.469 31.823 -0.117 0.000 0.704 21 V HN 0.054 nan 8.190 nan 0.000 0.472 22 L N -0.656 120.453 121.223 -0.190 0.000 2.084 22 L HA 0.040 4.388 4.340 0.013 0.000 0.202 22 L C 2.347 179.162 176.870 -0.091 0.000 1.074 22 L CA 1.283 56.002 54.840 -0.201 0.000 0.757 22 L CB -0.412 41.334 42.059 -0.521 0.000 0.918 22 L HN 0.198 nan 8.230 nan 0.000 0.444 23 I N 0.209 120.760 120.570 -0.032 0.000 2.226 23 I HA -0.201 3.977 4.170 0.013 0.000 0.245 23 I C 1.684 177.794 176.117 -0.012 0.000 1.100 23 I CA 0.578 61.892 61.300 0.023 0.000 1.374 23 I CB -0.288 37.754 38.000 0.069 0.000 1.057 23 I HN 0.192 nan 8.210 nan 0.000 0.413 27 S N 1.109 116.808 115.700 -0.001 0.000 2.419 27 S HA -0.202 4.276 4.470 0.013 0.000 0.235 27 S C 1.858 176.469 174.600 0.019 0.000 1.019 27 S CA 1.494 59.702 58.200 0.013 0.000 0.982 27 S CB -0.279 62.928 63.200 0.011 0.000 0.789 27 S HN 0.454 nan 8.310 nan 0.000 0.490 28 S N 1.441 117.149 115.700 0.013 0.000 2.515 28 S HA 0.319 4.797 4.470 0.013 0.000 0.231 28 S C 1.667 176.280 174.600 0.021 0.000 0.987 28 S CA 0.375 58.582 58.200 0.012 0.000 0.936 28 S CB -0.426 62.778 63.200 0.006 0.000 0.766 28 S HN 0.768 nan 8.310 nan 0.000 0.528 29 A N 0.763 123.612 122.820 0.048 0.000 2.220 29 A HA 0.450 4.778 4.320 0.013 0.000 0.211 29 A C 2.046 179.713 177.584 0.139 0.000 1.176 29 A CA 0.402 52.502 52.037 0.105 0.000 0.834 29 A CB -0.437 18.658 19.000 0.158 0.000 0.868 29 A HN 0.379 nan 8.150 nan 0.000 0.488 30 V N 0.928 120.894 119.914 0.086 0.000 2.287 30 V HA -0.263 3.865 4.120 0.013 0.000 0.248 30 V C 1.904 178.026 176.094 0.047 0.000 1.053 30 V CA 2.412 64.761 62.300 0.081 0.000 1.027 30 V CB -0.609 31.243 31.823 0.048 0.000 0.646 30 V HN 0.488 nan 8.190 nan 0.000 0.447 31 D N -0.539 119.860 120.400 -0.001 0.000 2.310 31 D HA -0.083 4.565 4.640 0.013 0.000 0.212 31 D C 2.314 178.542 176.300 -0.120 0.000 0.965 31 D CA 0.655 54.632 54.000 -0.037 0.000 0.879 31 D CB -0.214 40.568 40.800 -0.029 0.000 0.921 31 D HN 0.423 nan 8.370 nan 0.000 0.510 32 R N -0.721 119.631 120.500 -0.246 0.000 2.193 32 R HA -0.050 4.298 4.340 0.013 0.000 0.213 32 R C 1.032 176.932 176.300 -0.666 0.000 1.055 32 R CA 0.805 56.581 56.100 -0.540 0.000 0.995 32 R CB 0.140 29.929 30.300 -0.851 0.000 0.893 32 R HN 0.333 nan 8.270 nan 0.000 0.459 33 Y N -1.146 119.121 120.300 -0.056 0.000 2.494 33 Y HA 0.341 4.899 4.550 0.014 0.000 0.271 33 Y C 0.576 176.424 175.900 -0.088 0.000 1.113 33 Y CA -0.388 57.666 58.100 -0.078 0.000 1.240 33 Y CB 0.978 39.373 38.460 -0.109 0.000 1.268 33 Y HN -0.199 nan 8.280 nan 0.000 0.510 34 I N 0.935 121.526 120.570 0.036 0.000 2.382 34 I HA 0.547 4.725 4.170 0.013 0.000 0.286 34 I C -0.195 175.929 176.117 0.012 0.000 1.002 34 I CA -1.124 60.149 61.300 -0.045 0.000 1.135 34 I CB 1.458 39.354 38.000 -0.174 0.000 1.288 34 I HN -0.005 nan 8.210 nan 0.000 0.448 35 A N 8.114 130.963 122.820 0.048 0.000 2.425 35 A HA 0.514 4.842 4.320 0.013 0.000 0.249 35 A C -2.403 175.279 177.584 0.163 0.000 1.084 35 A CA -1.148 50.942 52.037 0.087 0.000 0.781 35 A CB -0.410 18.638 19.000 0.080 0.000 1.019 35 A HN 0.408 nan 8.150 nan 0.000 0.490 36 P HA 0.249 nan 4.420 nan 0.000 0.265 36 P C 0.943 178.285 177.300 0.071 0.000 1.193 36 P CA 1.821 64.977 63.100 0.094 0.000 0.765 36 P CB 0.568 32.294 31.700 0.044 0.000 0.823 37 G N 2.009 110.821 108.800 0.020 0.000 2.143 37 G HA2 -0.262 3.706 3.960 0.013 0.000 0.249 37 G HA3 -0.262 3.706 3.960 0.013 0.000 0.249 37 G C 0.036 174.901 174.900 -0.057 0.000 0.981 37 G CA 0.084 45.151 45.100 -0.054 0.000 0.665 37 G HN 0.672 nan 8.290 nan 0.000 0.528 38 Y N -0.441 119.840 120.300 -0.032 0.000 2.683 38 Y HA 0.457 5.014 4.550 0.013 0.000 0.340 38 Y C 0.456 176.302 175.900 -0.089 0.000 1.245 38 Y CA -0.836 57.239 58.100 -0.041 0.000 1.485 38 Y CB 0.704 39.156 38.460 -0.013 0.000 1.328 38 Y HN 0.192 nan 8.280 nan 0.000 0.603 39 V N 4.668 124.564 119.914 -0.029 0.000 2.368 39 V HA 0.130 4.258 4.120 0.013 0.000 0.266 39 V C -0.118 175.833 176.094 -0.238 0.000 1.045 39 V CA -0.509 61.652 62.300 -0.231 0.000 0.899 39 V CB 0.576 32.246 31.823 -0.255 0.000 1.006 39 V HN 0.806 nan 8.190 nan 0.000 0.470 40 Q N 3.477 123.102 119.800 -0.291 0.000 2.303 40 Q HA 0.293 4.641 4.340 0.013 0.000 0.257 40 Q C 0.482 176.293 176.000 -0.314 0.000 0.941 40 Q CA 0.055 55.776 55.803 -0.136 0.000 0.931 40 Q CB 0.719 29.423 28.738 -0.058 0.000 1.215 40 Q HN 0.705 nan 8.270 nan 0.000 0.437 41 H N 1.490 120.456 119.070 -0.173 0.000 2.592 41 H HA 0.157 4.720 4.556 0.013 0.000 0.265 41 H C 0.194 175.507 175.328 -0.025 0.000 0.955 41 H CA 0.175 56.135 56.048 -0.147 0.000 1.175 41 H CB 0.804 30.387 29.762 -0.297 0.000 1.433 41 H HN 0.529 nan 8.280 nan 0.000 0.537 42 S N 1.512 117.289 115.700 0.129 0.000 2.558 42 S HA -0.044 4.434 4.470 0.013 0.000 0.288 42 S C 1.749 176.393 174.600 0.073 0.000 1.318 42 S CA 0.220 58.495 58.200 0.126 0.000 1.056 42 S CB 0.699 64.014 63.200 0.191 0.000 0.853 42 S HN 0.534 nan 8.310 nan 0.000 0.505 43 S N 4.367 120.106 115.700 0.066 0.000 2.419 43 S HA -0.010 4.468 4.470 0.013 0.000 0.233 43 S C 1.352 175.965 174.600 0.021 0.000 1.016 43 S CA 0.918 59.142 58.200 0.041 0.000 0.974 43 S CB -0.312 62.915 63.200 0.044 0.000 0.786 43 S HN 0.726 nan 8.310 nan 0.000 0.492 44 L N -0.347 120.887 121.223 0.019 0.000 2.806 44 L HA 0.474 4.822 4.340 0.013 0.000 0.242 44 L C 1.230 178.054 176.870 -0.076 0.000 1.068 44 L CA 0.217 55.046 54.840 -0.020 0.000 0.923 44 L CB -0.191 41.866 42.059 -0.004 0.000 1.364 44 L HN 0.306 nan 8.230 nan 0.000 0.511 45 A N 0.807 123.598 122.820 -0.048 0.000 2.425 45 A HA 0.192 4.520 4.320 0.013 0.000 0.242 45 A C 0.109 177.631 177.584 -0.103 0.000 1.077 45 A CA -0.203 51.766 52.037 -0.114 0.000 0.781 45 A CB 0.131 19.100 19.000 -0.051 0.000 1.020 45 A HN 0.132 nan 8.150 nan 0.000 0.494 46 E N 1.662 121.770 120.200 -0.154 0.000 2.398 46 E HA 0.114 4.472 4.350 0.013 0.000 0.263 46 E C -1.665 174.941 176.600 0.011 0.000 1.046 46 E CA -1.281 55.072 56.400 -0.080 0.000 0.908 46 E CB 0.420 30.086 29.700 -0.056 0.000 0.963 46 E HN 0.463 nan 8.360 nan 0.000 0.431 47 P HA 0.021 nan 4.420 nan 0.000 0.261 47 P C -0.226 176.827 177.300 -0.411 0.000 1.268 47 P CA 0.303 63.292 63.100 -0.185 0.000 0.833 47 P CB 0.635 32.239 31.700 -0.160 0.000 1.231 48 S N -2.402 113.152 115.700 -0.243 0.000 2.596 48 S HA 0.332 4.811 4.470 0.013 0.000 0.270 48 S C 0.798 175.453 174.600 0.091 0.000 1.155 48 S CA -0.666 57.381 58.200 -0.256 0.000 0.827 48 S CB 1.366 64.478 63.200 -0.148 0.000 1.130 48 S HN -0.250 nan 8.310 nan 0.000 0.467 49 V N 1.096 121.114 119.914 0.173 0.000 2.287 49 V HA -0.145 3.983 4.120 0.013 0.000 0.248 49 V C 2.807 178.969 176.094 0.114 0.000 1.053 49 V CA 2.727 65.155 62.300 0.215 0.000 1.027 49 V CB -1.036 30.885 31.823 0.163 0.000 0.646 49 V HN 1.034 nan 8.190 nan 0.000 0.447 50 E N 0.631 120.870 120.200 0.064 0.000 2.072 50 E HA -0.152 4.206 4.350 0.013 0.000 0.191 50 E C 2.100 178.735 176.600 0.058 0.000 0.985 50 E CA 1.623 58.052 56.400 0.048 0.000 0.801 50 E CB -0.500 29.215 29.700 0.025 0.000 0.750 50 E HN 0.505 nan 8.360 nan 0.000 0.452 51 A N 0.470 123.320 122.820 0.051 0.000 1.933 51 A HA -0.125 4.203 4.320 0.013 0.000 0.218 51 A C 2.183 179.833 177.584 0.111 0.000 1.175 51 A CA 1.502 53.575 52.037 0.060 0.000 0.628 51 A CB -0.783 18.229 19.000 0.020 0.000 0.814 51 A HN 0.393 nan 8.150 nan 0.000 0.444 52 L N -0.091 121.208 121.223 0.128 0.000 2.017 52 L HA -0.132 4.216 4.340 0.013 0.000 0.208 52 L C 2.216 179.187 176.870 0.169 0.000 1.073 52 L CA 2.267 57.205 54.840 0.164 0.000 0.745 52 L CB -0.596 41.553 42.059 0.151 0.000 0.894 52 L HN 0.345 nan 8.230 nan 0.000 0.432 53 K N -0.596 119.871 120.400 0.112 0.000 2.044 53 K HA -0.148 4.180 4.320 0.013 0.000 0.210 53 K C 2.007 178.650 176.600 0.072 0.000 1.049 53 K CA 1.408 57.741 56.287 0.075 0.000 0.927 53 K CB -0.855 31.677 32.500 0.053 0.000 0.713 53 K HN 0.568 nan 8.250 nan 0.000 0.443 54 G N 1.061 109.913 108.800 0.087 0.000 2.446 54 G HA2 -0.286 3.682 3.960 0.013 0.000 0.217 54 G HA3 -0.286 3.682 3.960 0.013 0.000 0.217 54 G C 1.366 176.326 174.900 0.101 0.000 1.168 54 G CA 0.681 45.827 45.100 0.077 0.000 0.771 54 G HN 0.287 nan 8.290 nan 0.000 0.551 55 F N 1.350 121.305 119.950 0.010 0.000 2.095 55 F HA -0.014 4.520 4.527 0.013 0.000 0.298 55 F C 2.416 178.218 175.800 0.003 0.000 1.104 55 F CA 1.326 59.331 58.000 0.009 0.000 1.232 55 F CB -0.286 38.721 39.000 0.011 0.000 0.987 55 F HN 0.063 nan 8.300 nan 0.000 0.475 56 L N -0.002 121.161 121.223 -0.101 0.000 2.046 56 L HA -0.215 4.133 4.340 0.013 0.000 0.208 56 L C 2.202 178.961 176.870 -0.184 0.000 1.077 56 L CA 1.425 56.138 54.840 -0.213 0.000 0.747 56 L CB -0.909 41.124 42.059 -0.043 0.000 0.896 56 L HN 0.082 nan 8.230 nan 0.000 0.432 57 D N -0.021 120.321 120.400 -0.096 0.000 2.117 57 D HA -0.146 4.502 4.640 0.013 0.000 0.197 57 D C 2.379 178.620 176.300 -0.097 0.000 0.987 57 D CA 1.096 55.052 54.000 -0.073 0.000 0.829 57 D CB -0.086 40.696 40.800 -0.031 0.000 0.961 57 D HN 0.245 nan 8.370 nan 0.000 0.460 58 R N 0.244 120.674 120.500 -0.118 0.000 2.066 58 R HA -0.054 4.294 4.340 0.013 0.000 0.232 58 R C 2.368 178.576 176.300 -0.154 0.000 1.131 58 R CA 0.662 56.698 56.100 -0.106 0.000 0.955 58 R CB -0.670 29.590 30.300 -0.066 0.000 0.851 58 R HN 0.075 nan 8.270 nan 0.000 0.432 59 V N 1.221 120.961 119.914 -0.291 0.000 2.427 59 V HA -0.213 3.915 4.120 0.013 0.000 0.248 59 V C 2.433 178.427 176.094 -0.166 0.000 1.051 59 V CA 1.615 63.752 62.300 -0.271 0.000 1.048 59 V CB -0.375 31.166 31.823 -0.470 0.000 0.666 59 V HN 0.260 nan 8.190 nan 0.000 0.456 60 R N -0.028 120.378 120.500 -0.157 0.000 2.091 60 R HA -0.137 4.211 4.340 0.013 0.000 0.238 60 R C 2.223 178.483 176.300 -0.067 0.000 1.136 60 R CA 1.823 57.865 56.100 -0.096 0.000 0.959 60 R CB -0.548 29.702 30.300 -0.083 0.000 0.856 60 R HN 0.567 nan 8.270 nan 0.000 0.437 61 A N 0.677 123.458 122.820 -0.065 0.000 1.969 61 A HA -0.150 4.178 4.320 0.013 0.000 0.218 61 A C 1.795 179.358 177.584 -0.035 0.000 1.169 61 A CA 1.474 53.486 52.037 -0.043 0.000 0.635 61 A CB -0.305 18.673 19.000 -0.037 0.000 0.810 61 A HN 0.502 nan 8.150 nan 0.000 0.445 62 E N 0.433 120.607 120.200 -0.042 0.000 2.208 62 E HA -0.031 4.327 4.350 0.013 0.000 0.193 62 E C 0.499 177.089 176.600 -0.018 0.000 0.988 62 E CA 0.566 56.950 56.400 -0.026 0.000 0.828 62 E CB -0.177 29.508 29.700 -0.024 0.000 0.763 62 E HN 0.768 nan 8.360 nan 0.000 0.478 63 S N 0.997 116.680 115.700 -0.028 0.000 3.405 63 S HA -0.135 4.343 4.470 0.013 0.000 0.373 63 S C -1.991 172.609 174.600 -0.000 0.000 0.939 63 S CA 0.006 58.195 58.200 -0.018 0.000 1.295 63 S CB -1.875 61.316 63.200 -0.015 0.000 0.919 63 S HN 0.128 nan 8.310 nan 0.000 0.535 64 P HA 0.297 nan 4.420 nan 0.000 0.272 64 P C -0.419 176.902 177.300 0.035 0.000 1.230 64 P CA -0.136 62.987 63.100 0.038 0.000 0.788 64 P CB 0.472 32.206 31.700 0.056 0.000 0.949 65 D N 0.708 121.143 120.400 0.059 0.000 2.608 65 D HA 0.364 5.012 4.640 0.013 0.000 0.224 65 D C 0.269 176.593 176.300 0.039 0.000 1.123 65 D CA 0.390 54.420 54.000 0.049 0.000 1.030 65 D CB -0.188 40.654 40.800 0.069 0.000 1.093 65 D HN 0.362 nan 8.370 nan 0.000 0.497 66 A N 1.727 124.552 122.820 0.007 0.000 2.435 66 A HA 0.841 5.169 4.320 0.013 0.000 0.296 66 A C -0.236 177.318 177.584 -0.050 0.000 1.147 66 A CA -0.821 51.199 52.037 -0.028 0.000 0.775 66 A CB 2.210 21.204 19.000 -0.009 0.000 1.340 66 A HN 0.312 nan 8.150 nan 0.000 0.427 67 R N 0.042 120.489 120.500 -0.088 0.000 2.566 67 R HA 0.516 4.864 4.340 0.013 0.000 0.271 67 R C -1.978 174.262 176.300 -0.101 0.000 1.071 67 R CA -0.342 55.703 56.100 -0.090 0.000 0.915 67 R CB 1.644 31.873 30.300 -0.118 0.000 1.228 67 R HN 0.753 nan 8.270 nan 0.000 0.449 68 Q N 1.414 121.189 119.800 -0.042 0.000 2.310 68 Q HA 0.422 4.770 4.340 0.013 0.000 0.270 68 Q C -1.412 174.565 176.000 -0.039 0.000 1.025 68 Q CA -0.530 55.273 55.803 0.000 0.000 0.772 68 Q CB 2.753 31.585 28.738 0.156 0.000 1.253 68 Q HN 0.507 nan 8.270 nan 0.000 0.450 69 T N 2.723 117.226 114.554 -0.084 0.000 2.847 69 T HA 0.525 4.883 4.350 0.013 0.000 0.291 69 T C -0.084 174.523 174.700 -0.155 0.000 0.998 69 T CA -0.535 61.479 62.100 -0.143 0.000 0.967 69 T CB 0.416 69.191 68.868 -0.154 0.000 0.954 69 T HN 0.435 nan 8.240 nan 0.000 0.441 70 I N 3.554 123.975 120.570 -0.247 0.000 2.452 70 I HA 0.141 4.319 4.170 0.013 0.000 0.287 70 I C 1.418 177.400 176.117 -0.225 0.000 1.079 70 I CA -0.303 60.854 61.300 -0.239 0.000 1.387 70 I CB 0.650 38.456 38.000 -0.322 0.000 1.404 70 I HN 0.768 nan 8.210 nan 0.000 0.522 71 H N 6.764 125.714 119.070 -0.201 0.000 2.582 71 H HA 0.209 4.773 4.556 0.014 0.000 0.269 71 H C 0.151 175.455 175.328 -0.040 0.000 0.962 71 H CA 0.280 56.240 56.048 -0.146 0.000 1.230 71 H CB 0.642 30.276 29.762 -0.213 0.000 1.445 71 H HN 0.602 nan 8.280 nan 0.000 0.528 72 R N -0.041 120.503 120.500 0.072 0.000 2.765 72 R HA 0.402 4.750 4.340 0.013 0.000 0.277 72 R C -1.502 174.683 176.300 -0.191 0.000 1.028 72 R CA -0.713 55.344 56.100 -0.072 0.000 0.860 72 R CB 1.349 31.674 30.300 0.041 0.000 1.270 72 R HN 0.078 nan 8.270 nan 0.000 0.484 73 S N 0.311 115.687 115.700 -0.541 0.000 2.550 73 S HA 0.832 5.310 4.470 0.013 0.000 0.270 73 S C -1.252 172.890 174.600 -0.764 0.000 1.145 73 S CA -0.828 57.124 58.200 -0.414 0.000 0.852 73 S CB 1.533 64.710 63.200 -0.038 0.000 1.119 73 S HN 0.438 nan 8.310 nan 0.000 0.465 74 F N -0.127 119.968 119.950 0.243 0.000 2.626 74 F HA 0.832 5.367 4.527 0.013 0.000 0.311 74 F C -0.484 175.453 175.800 0.229 0.000 1.088 74 F CA -0.988 57.117 58.000 0.175 0.000 0.949 74 F CB 2.075 41.138 39.000 0.105 0.000 1.322 74 F HN 0.665 nan 8.300 nan 0.000 0.461 75 V N 1.338 121.464 119.914 0.354 0.000 2.808 75 V HA 0.658 4.786 4.120 0.013 0.000 0.308 75 V C -2.005 174.207 176.094 0.196 0.000 1.099 75 V CA -0.235 62.228 62.300 0.271 0.000 0.920 75 V CB 1.996 33.966 31.823 0.245 0.000 1.014 75 V HN 0.780 nan 8.190 nan 0.000 0.425 76 D N 4.500 125.010 120.400 0.184 0.000 2.421 76 D HA 0.644 5.292 4.640 0.013 0.000 0.254 76 D C 0.568 176.962 176.300 0.157 0.000 1.238 76 D CA 1.158 55.236 54.000 0.129 0.000 0.919 76 D CB 1.369 42.217 40.800 0.080 0.000 1.152 76 D HN 1.206 nan 8.370 nan 0.000 0.552 77 G N 4.640 113.517 108.800 0.128 0.000 2.602 77 G HA2 -0.332 3.636 3.960 0.013 0.000 0.310 77 G HA3 -0.332 3.636 3.960 0.013 0.000 0.310 77 G C 0.603 175.590 174.900 0.145 0.000 1.183 77 G CA 0.484 45.662 45.100 0.130 0.000 0.979 77 G HN 0.545 nan 8.290 nan 0.000 0.545 78 D N 1.682 122.180 120.400 0.164 0.000 2.328 78 D HA 0.246 4.894 4.640 0.013 0.000 0.221 78 D C 0.405 176.713 176.300 0.013 0.000 1.072 78 D CA 0.504 54.553 54.000 0.081 0.000 0.850 78 D CB 0.063 40.873 40.800 0.015 0.000 0.922 78 D HN 0.517 nan 8.370 nan 0.000 0.516 79 H N -0.828 118.332 119.070 0.150 0.000 2.469 79 H HA 0.491 5.055 4.556 0.013 0.000 0.342 79 H C -0.413 175.040 175.328 0.209 0.000 1.115 79 H CA -0.598 55.563 56.048 0.188 0.000 1.204 79 H CB 1.893 31.728 29.762 0.122 0.000 1.492 79 H HN -0.310 nan 8.280 nan 0.000 0.499 80 V N 4.470 124.615 119.914 0.385 0.000 2.604 80 V HA 0.392 4.520 4.120 0.013 0.000 0.305 80 V C -0.412 175.957 176.094 0.458 0.000 1.043 80 V CA -0.692 61.828 62.300 0.367 0.000 0.888 80 V CB 1.626 33.600 31.823 0.252 0.000 0.995 80 V HN 0.546 nan 8.190 nan 0.000 0.429 81 I N 3.577 124.386 120.570 0.399 0.000 2.465 81 I HA 0.652 4.830 4.170 0.013 0.000 0.291 81 I C 0.217 176.547 176.117 0.356 0.000 1.014 81 I CA -0.043 61.485 61.300 0.379 0.000 1.093 81 I CB 2.399 40.601 38.000 0.337 0.000 1.267 81 I HN 0.802 nan 8.210 nan 0.000 0.431 82 T N 1.002 115.773 114.554 0.361 0.000 2.887 82 T HA 0.509 4.867 4.350 0.013 0.000 0.288 82 T C -0.923 173.969 174.700 0.319 0.000 1.021 82 T CA -0.700 61.565 62.100 0.274 0.000 1.000 82 T CB 1.509 70.526 68.868 0.248 0.000 1.034 82 T HN 0.668 nan 8.240 nan 0.000 0.467 83 H N 1.580 120.743 119.070 0.156 0.000 2.646 83 H HA 0.545 5.109 4.556 0.012 0.000 0.328 83 H C -0.816 174.630 175.328 0.196 0.000 0.998 83 H CA -0.736 55.440 56.048 0.212 0.000 1.225 83 H CB 1.094 31.011 29.762 0.258 0.000 1.457 83 H HN 0.999 nan 8.280 nan 0.000 0.505 84 T N 1.483 116.184 114.554 0.244 0.000 2.900 84 T HA 0.190 4.548 4.350 0.013 0.000 0.295 84 T C -0.917 173.854 174.700 0.119 0.000 1.044 84 T CA -0.915 61.236 62.100 0.085 0.000 0.995 84 T CB 2.053 70.969 68.868 0.080 0.000 1.072 84 T HN 0.736 nan 8.240 nan 0.000 0.473 85 H N 1.389 120.313 119.070 -0.244 0.000 2.504 85 H HA 0.613 5.176 4.556 0.012 0.000 0.322 85 H C -1.253 174.025 175.328 -0.083 0.000 1.055 85 H CA -0.890 54.995 56.048 -0.271 0.000 1.231 85 H CB 1.089 30.389 29.762 -0.770 0.000 1.417 85 H HN 0.474 nan 8.280 nan 0.000 0.472 86 V N 6.008 125.948 119.914 0.044 0.000 2.370 86 V HA 0.171 4.299 4.120 0.013 0.000 0.283 86 V C -0.330 175.610 176.094 -0.257 0.000 1.023 86 V CA -0.589 61.661 62.300 -0.083 0.000 0.857 86 V CB 1.420 33.267 31.823 0.041 0.000 0.985 86 V HN 0.830 nan 8.190 nan 0.000 0.443 87 E N 3.813 123.799 120.200 -0.357 0.000 2.158 87 E HA 0.477 4.835 4.350 0.013 0.000 0.271 87 E C 0.101 176.501 176.600 -0.333 0.000 0.911 87 E CA -0.551 55.603 56.400 -0.410 0.000 0.767 87 E CB 2.179 31.630 29.700 -0.414 0.000 1.120 87 E HN 0.480 nan 8.360 nan 0.000 0.405 88 R N 1.953 122.138 120.500 -0.525 0.000 2.265 88 R HA 0.138 4.486 4.340 0.013 0.000 0.194 88 R C -0.508 175.755 176.300 -0.062 0.000 0.931 88 R CA 0.339 56.230 56.100 -0.349 0.000 1.032 88 R CB 0.387 30.385 30.300 -0.504 0.000 0.980 88 R HN 0.522 nan 8.270 nan 0.000 0.497 89 W N -1.900 119.401 121.300 0.001 0.000 2.989 89 W HA 0.469 5.134 4.660 0.008 0.000 0.344 89 W C -3.213 173.306 176.519 -0.000 0.000 1.233 89 W CA -2.965 54.382 57.345 0.002 0.000 1.187 89 W CB -0.341 29.126 29.460 0.011 0.000 1.443 89 W HN -0.375 nan 8.180 nan 0.000 0.573 90 P HA 0.285 nan 4.420 nan 0.000 0.267 90 P C 0.880 178.323 177.300 0.238 0.000 1.205 90 P CA 2.211 65.414 63.100 0.171 0.000 0.765 90 P CB 0.729 32.507 31.700 0.131 0.000 0.828 91 G N 2.176 111.053 108.800 0.128 0.000 2.199 91 G HA2 -0.243 3.725 3.960 0.013 0.000 0.254 91 G HA3 -0.243 3.725 3.960 0.013 0.000 0.254 91 G C 0.219 175.191 174.900 0.119 0.000 0.982 91 G CA 0.016 45.200 45.100 0.140 0.000 0.632 91 G HN 0.643 nan 8.290 nan 0.000 0.529 92 D N 0.921 121.302 120.400 -0.032 0.000 2.434 92 D HA 0.576 5.224 4.640 0.013 0.000 0.252 92 D C 1.631 177.867 176.300 -0.108 0.000 1.185 92 D CA 0.911 54.752 54.000 -0.265 0.000 0.886 92 D CB 0.787 40.972 40.800 -1.025 0.000 1.148 92 D HN 0.569 nan 8.370 nan 0.000 0.483 93 A N 3.665 126.489 122.820 0.008 0.000 1.940 93 A HA 0.239 4.567 4.320 0.013 0.000 0.219 93 A C 1.480 179.158 177.584 0.157 0.000 1.176 93 A CA 1.657 53.746 52.037 0.086 0.000 0.631 93 A CB -1.090 17.961 19.000 0.086 0.000 0.814 93 A HN 1.190 nan 8.150 nan 0.000 0.446 94 G N -2.354 106.448 108.800 0.002 0.000 2.660 94 G HA2 -0.056 3.912 3.960 0.013 0.000 0.215 94 G HA3 -0.056 3.912 3.960 0.013 0.000 0.215 94 G C -0.534 174.432 174.900 0.110 0.000 1.345 94 G CA -0.272 44.819 45.100 -0.016 0.000 0.877 94 G HN 0.842 nan 8.290 nan 0.000 0.549 95 L N 0.114 121.438 121.223 0.169 0.000 2.346 95 L HA 0.765 5.113 4.340 0.013 0.000 0.274 95 L C 0.662 177.731 176.870 0.331 0.000 1.007 95 L CA -0.656 54.294 54.840 0.182 0.000 0.818 95 L CB 2.126 44.258 42.059 0.120 0.000 1.284 95 L HN 1.243 nan 8.230 nan 0.000 0.424 96 A N 2.908 125.880 122.820 0.252 0.000 2.276 96 A HA 0.778 5.106 4.320 0.013 0.000 0.316 96 A C -0.727 177.008 177.584 0.252 0.000 1.229 96 A CA -0.450 51.768 52.037 0.302 0.000 0.851 96 A CB 1.052 20.054 19.000 0.004 0.000 1.165 96 A HN 0.404 nan 8.150 nan 0.000 0.513 97 V N 3.320 123.432 119.914 0.330 0.000 2.577 97 V HA 0.414 4.542 4.120 0.013 0.000 0.303 97 V C -0.472 175.818 176.094 0.326 0.000 1.042 97 V CA -0.592 61.872 62.300 0.273 0.000 0.872 97 V CB 1.720 33.698 31.823 0.259 0.000 0.998 97 V HN 0.639 nan 8.190 nan 0.000 0.423 98 V N 3.755 123.800 119.914 0.220 0.000 2.398 98 V HA 0.485 4.613 4.120 0.013 0.000 0.286 98 V C -0.454 175.721 176.094 0.136 0.000 1.026 98 V CA -0.511 61.898 62.300 0.181 0.000 0.868 98 V CB 1.681 33.541 31.823 0.061 0.000 0.982 98 V HN 0.842 nan 8.190 nan 0.000 0.443 99 D N 4.813 125.316 120.400 0.172 0.000 2.185 99 D HA 0.584 5.233 4.640 0.013 0.000 0.247 99 D C -0.601 175.687 176.300 -0.019 0.000 1.027 99 D CA -0.178 53.845 54.000 0.038 0.000 0.861 99 D CB 2.896 43.788 40.800 0.153 0.000 1.202 99 D HN 0.324 nan 8.370 nan 0.000 0.453 100 I N 1.900 122.364 120.570 -0.176 0.000 2.436 100 I HA 0.337 4.515 4.170 0.013 0.000 0.289 100 I C -0.811 175.361 176.117 0.092 0.000 1.010 100 I CA -0.734 60.598 61.300 0.053 0.000 1.098 100 I CB 1.091 39.108 38.000 0.028 0.000 1.266 100 I HN 0.097 nan 8.210 nan 0.000 0.434 101 F N 4.643 124.840 119.950 0.412 0.000 2.495 101 F HA 0.569 5.104 4.527 0.014 0.000 0.327 101 F C 0.271 176.250 175.800 0.297 0.000 1.103 101 F CA -0.689 57.532 58.000 0.367 0.000 0.949 101 F CB 1.648 40.794 39.000 0.242 0.000 1.142 101 F HN 0.339 nan 8.300 nan 0.000 0.457 102 R N 2.287 123.027 120.500 0.401 0.000 2.346 102 R HA 0.756 5.104 4.340 0.013 0.000 0.311 102 R C -1.721 174.630 176.300 0.085 0.000 0.983 102 R CA -0.528 55.612 56.100 0.067 0.000 0.880 102 R CB 1.371 31.689 30.300 0.030 0.000 1.100 102 R HN 0.580 nan 8.270 nan 0.000 0.453 103 V N 3.865 123.790 119.914 0.018 0.000 2.459 103 V HA 0.397 4.525 4.120 0.013 0.000 0.295 103 V C -0.396 175.712 176.094 0.023 0.000 1.029 103 V CA -0.557 61.767 62.300 0.041 0.000 0.874 103 V CB 1.508 33.360 31.823 0.048 0.000 0.985 103 V HN 0.827 nan 8.190 nan 0.000 0.438 104 E N 2.828 123.049 120.200 0.035 0.000 2.290 104 E HA 0.527 4.885 4.350 0.013 0.000 0.274 104 E C 0.499 177.118 176.600 0.031 0.000 0.889 104 E CA -0.043 56.377 56.400 0.033 0.000 0.760 104 E CB 1.783 31.506 29.700 0.039 0.000 1.206 104 E HN 1.011 nan 8.360 nan 0.000 0.419 105 G N 3.028 111.845 108.800 0.028 0.000 2.305 105 G HA2 -0.130 3.838 3.960 0.013 0.000 0.287 105 G HA3 -0.130 3.838 3.960 0.013 0.000 0.287 105 G C 0.704 175.614 174.900 0.018 0.000 1.036 105 G CA 0.717 45.830 45.100 0.022 0.000 0.887 105 G HN 1.370 nan 8.290 nan 0.000 0.505 109 V N 0.665 120.641 119.914 0.103 0.000 3.556 109 V HA 0.510 4.638 4.120 0.013 0.000 0.287 109 V C 0.236 176.409 176.094 0.131 0.000 1.422 109 V CA 0.470 62.842 62.300 0.121 0.000 1.038 109 V CB 0.770 32.644 31.823 0.085 0.000 0.850 109 V HN 0.780 nan 8.190 nan 0.000 0.437 110 E N -0.064 120.203 120.200 0.113 0.000 2.375 110 E HA 0.439 4.797 4.350 0.013 0.000 0.280 110 E C -1.833 174.765 176.600 -0.004 0.000 0.972 110 E CA -0.667 55.716 56.400 -0.029 0.000 0.782 110 E CB 1.949 31.544 29.700 -0.174 0.000 1.229 110 E HN 0.503 nan 8.360 nan 0.000 0.439 111 H N 4.132 123.028 119.070 -0.289 0.000 2.954 111 H HA 0.345 4.909 4.556 0.013 0.000 0.361 111 H C -1.601 173.610 175.328 -0.194 0.000 1.122 111 H CA -0.476 55.470 56.048 -0.170 0.000 1.217 111 H CB 1.116 30.813 29.762 -0.108 0.000 1.776 111 H HN 0.532 nan 8.280 nan 0.000 0.533 112 W N 3.292 124.134 121.300 -0.764 0.000 2.882 112 W HA 0.290 4.957 4.660 0.012 0.000 0.345 112 W C -0.853 175.176 176.519 -0.816 0.000 1.125 112 W CA -0.632 56.369 57.345 -0.574 0.000 1.167 112 W CB 2.331 31.593 29.460 -0.329 0.000 1.431 112 W HN 0.680 nan 8.180 nan 0.000 0.543 113 D N -0.895 119.422 120.400 -0.138 0.000 2.596 113 D HA 0.528 5.176 4.640 0.013 0.000 0.262 113 D C -1.276 175.044 176.300 0.032 0.000 1.210 113 D CA -0.637 53.335 54.000 -0.046 0.000 0.873 113 D CB 1.556 42.397 40.800 0.069 0.000 1.408 113 D HN 0.156 nan 8.370 nan 0.000 0.441 114 V N -2.521 117.421 119.914 0.047 0.000 2.760 114 V HA 0.767 4.895 4.120 0.013 0.000 0.309 114 V C -0.683 175.456 176.094 0.076 0.000 1.077 114 V CA -0.789 61.539 62.300 0.048 0.000 0.910 114 V CB 1.498 33.331 31.823 0.017 0.000 1.008 114 V HN 0.676 nan 8.190 nan 0.000 0.424 115 I N 3.537 124.151 120.570 0.073 0.000 2.447 115 I HA 0.634 4.812 4.170 0.013 0.000 0.287 115 I C -0.539 175.618 176.117 0.067 0.000 1.023 115 I CA -0.289 61.064 61.300 0.088 0.000 1.083 115 I CB 1.990 40.044 38.000 0.091 0.000 1.245 115 I HN 0.835 nan 8.210 nan 0.000 0.434 116 Q N 4.586 124.427 119.800 0.069 0.000 2.347 116 Q HA 0.314 4.662 4.340 0.013 0.000 0.271 116 Q C -1.519 174.512 176.000 0.052 0.000 1.064 116 Q CA -0.877 54.953 55.803 0.045 0.000 0.800 116 Q CB 2.367 31.114 28.738 0.015 0.000 1.304 116 Q HN 0.478 nan 8.270 nan 0.000 0.438 117 D N 1.825 122.253 120.400 0.046 0.000 2.455 117 D HA 0.060 4.708 4.640 0.013 0.000 0.241 117 D C -0.384 175.934 176.300 0.028 0.000 1.138 117 D CA 0.193 54.223 54.000 0.050 0.000 0.877 117 D CB 1.053 41.884 40.800 0.052 0.000 1.187 117 D HN 0.244 nan 8.370 nan 0.000 0.451 118 V N 5.031 124.969 119.914 0.040 0.000 2.479 118 V HA 0.080 4.208 4.120 0.013 0.000 0.281 118 V C -1.826 174.275 176.094 0.011 0.000 1.031 118 V CA -1.148 61.153 62.300 0.002 0.000 1.038 118 V CB 0.433 32.277 31.823 0.034 0.000 0.981 118 V HN 0.425 nan 8.190 nan 0.000 0.478 119 P HA 0.102 nan 4.420 nan 0.000 0.264 119 P C 0.541 177.851 177.300 0.017 0.000 1.193 119 P CA 0.191 63.293 63.100 0.003 0.000 0.763 119 P CB 0.880 32.571 31.700 -0.015 0.000 0.810 120 A N 4.436 127.275 122.820 0.032 0.000 1.873 120 A HA -0.109 4.219 4.320 0.013 0.000 0.215 120 A C 0.894 178.495 177.584 0.030 0.000 1.186 120 A CA 1.303 53.365 52.037 0.041 0.000 0.616 120 A CB -0.471 18.561 19.000 0.053 0.000 0.823 120 A HN 0.567 nan 8.150 nan 0.000 0.442 121 N N 1.345 120.058 118.700 0.022 0.000 3.112 121 N HA 0.278 5.026 4.740 0.013 0.000 0.270 121 N C -2.866 172.648 175.510 0.007 0.000 1.385 121 N CA -0.818 52.241 53.050 0.016 0.000 0.986 121 N CB 0.576 39.073 38.487 0.017 0.000 1.261 121 N HN 0.381 nan 8.380 nan 0.000 0.495 122 P HA 0.147 nan 4.420 nan 0.000 0.275 122 P C 1.118 178.413 177.300 -0.007 0.000 1.227 122 P CA -0.345 62.751 63.100 -0.008 0.000 0.781 122 P CB 1.915 33.606 31.700 -0.015 0.000 0.906 123 V N 0.994 120.901 119.914 -0.011 0.000 2.407 123 V HA -0.075 4.053 4.120 0.013 0.000 0.245 123 V C 1.341 177.427 176.094 -0.013 0.000 1.041 123 V CA 1.100 63.394 62.300 -0.010 0.000 1.040 123 V CB -0.991 30.826 31.823 -0.011 0.000 0.671 123 V HN 0.663 nan 8.190 nan 0.000 0.455 124 N N 1.480 120.168 118.700 -0.020 0.000 2.475 124 N HA 0.075 4.823 4.740 0.013 0.000 0.267 124 N C -1.294 174.204 175.510 -0.019 0.000 1.169 124 N CA -1.505 51.532 53.050 -0.023 0.000 0.947 124 N CB 1.579 40.045 38.487 -0.035 0.000 1.061 124 N HN 0.129 nan 8.380 nan 0.000 0.466 125 P HA -0.015 nan 4.420 nan 0.000 0.229 125 P C -0.473 176.822 177.300 -0.009 0.000 1.160 125 P CA 0.534 63.629 63.100 -0.008 0.000 0.777 125 P CB 0.339 32.036 31.700 -0.004 0.000 0.814 126 N N 0.381 119.072 118.700 -0.015 0.000 2.530 126 N HA 0.095 4.843 4.740 0.013 0.000 0.277 126 N C 0.437 175.927 175.510 -0.033 0.000 1.168 126 N CA -0.017 53.024 53.050 -0.015 0.000 0.979 126 N CB 0.744 39.221 38.487 -0.016 0.000 1.141 126 N HN -0.022 nan 8.380 nan 0.000 0.459 129 F N 0.000 119.834 119.950 -0.194 0.000 2.286 129 F HA 0.000 4.535 4.527 0.013 0.000 0.279 129 F CA 0.000 57.859 58.000 -0.236 0.000 1.383 129 F CB 0.000 38.574 39.000 -0.710 0.000 1.145 129 F HN 0.000 nan 8.300 nan 0.000 0.574