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 2x17_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPGLLM QG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 L N 2.316 123.497 121.223 -0.071 0.000 2.452 2 L HA 0.425 4.766 4.340 0.001 0.000 0.267 2 L C 0.905 177.752 176.870 -0.038 0.000 1.188 2 L CA -0.175 54.635 54.840 -0.050 0.000 0.821 2 L CB 1.147 43.162 42.059 -0.073 0.000 1.102 2 L HN 0.912 nan 8.230 nan 0.000 0.470 3 S N 0.139 115.826 115.700 -0.022 0.000 2.617 3 S HA 0.083 4.554 4.470 0.001 0.000 0.269 3 S C 0.809 175.393 174.600 -0.025 0.000 1.292 3 S CA -0.648 57.540 58.200 -0.021 0.000 1.010 3 S CB 1.428 64.620 63.200 -0.013 0.000 0.944 3 S HN 0.762 nan 8.310 nan 0.000 0.536 4 E N 0.939 121.123 120.200 -0.026 0.000 2.118 4 E HA -0.225 4.125 4.350 0.001 0.000 0.195 4 E C 2.128 178.713 176.600 -0.024 0.000 0.992 4 E CA 0.976 57.359 56.400 -0.028 0.000 0.804 4 E CB -0.060 29.625 29.700 -0.025 0.000 0.741 4 E HN 0.754 nan 8.360 nan 0.000 0.458 5 R N -0.377 120.113 120.500 -0.018 0.000 2.090 5 R HA -0.119 4.222 4.340 0.001 0.000 0.228 5 R C 2.347 178.641 176.300 -0.010 0.000 1.110 5 R CA 1.366 57.457 56.100 -0.015 0.000 0.973 5 R CB -0.088 30.205 30.300 -0.012 0.000 0.869 5 R HN 0.164 nan 8.270 nan 0.000 0.440 6 M N 0.214 119.811 119.600 -0.004 0.000 2.156 6 M HA -0.066 4.414 4.480 0.001 0.000 0.264 6 M C 1.810 178.117 176.300 0.011 0.000 1.067 6 M CA 1.365 56.673 55.300 0.014 0.000 1.131 6 M CB -0.325 32.292 32.600 0.028 0.000 1.368 6 M HN 0.217 nan 8.290 nan 0.000 0.416 7 L N 0.205 121.420 121.223 -0.014 0.000 2.079 7 L HA -0.193 4.147 4.340 0.001 0.000 0.210 7 L C 2.277 179.124 176.870 -0.039 0.000 1.081 7 L CA 1.970 56.787 54.840 -0.037 0.000 0.752 7 L CB -0.760 41.259 42.059 -0.067 0.000 0.896 7 L HN 0.404 nan 8.230 nan 0.000 0.433 8 K N -0.936 119.443 120.400 -0.035 0.000 2.097 8 K HA -0.117 4.204 4.320 0.001 0.000 0.205 8 K C 1.972 178.546 176.600 -0.043 0.000 1.050 8 K CA 1.143 57.407 56.287 -0.039 0.000 0.938 8 K CB -0.171 32.309 32.500 -0.032 0.000 0.718 8 K HN 0.447 nan 8.250 nan 0.000 0.442 9 A N 0.935 123.736 122.820 -0.032 0.000 1.969 9 A HA -0.060 4.260 4.320 0.001 0.000 0.218 9 A C 2.013 179.559 177.584 -0.063 0.000 1.169 9 A CA 0.960 52.972 52.037 -0.043 0.000 0.635 9 A CB -0.376 18.613 19.000 -0.019 0.000 0.810 9 A HN 0.269 nan 8.150 nan 0.000 0.445 10 L N -0.475 120.740 121.223 -0.014 0.000 2.072 10 L HA -0.130 4.210 4.340 0.001 0.000 0.205 10 L C 2.301 179.107 176.870 -0.105 0.000 1.079 10 L CA 0.968 55.818 54.840 0.016 0.000 0.752 10 L CB -0.529 41.631 42.059 0.168 0.000 0.906 10 L HN 0.368 nan 8.230 nan 0.000 0.436 11 N N -0.032 118.624 118.700 -0.073 0.000 2.223 11 N HA -0.177 4.564 4.740 0.001 0.000 0.185 11 N C 1.315 176.761 175.510 -0.106 0.000 1.016 11 N CA 1.259 54.263 53.050 -0.078 0.000 0.863 11 N CB -0.113 38.338 38.487 -0.059 0.000 0.983 11 N HN 0.320 nan 8.380 nan 0.000 0.429 12 D N 0.501 120.829 120.400 -0.120 0.000 2.149 12 D HA -0.120 4.520 4.640 0.001 0.000 0.201 12 D C 1.942 178.130 176.300 -0.186 0.000 0.972 12 D CA 0.830 54.760 54.000 -0.118 0.000 0.835 12 D CB -0.095 40.648 40.800 -0.095 0.000 0.966 12 D HN 0.177 nan 8.370 nan 0.000 0.476 13 Q N 0.490 120.093 119.800 -0.329 0.000 2.123 13 Q HA 0.004 4.345 4.340 0.001 0.000 0.199 13 Q C 2.122 177.782 176.000 -0.566 0.000 0.966 13 Q CA 0.630 56.117 55.803 -0.527 0.000 0.845 13 Q CB -0.419 27.807 28.738 -0.854 0.000 0.907 13 Q HN 0.287 nan 8.270 nan 0.000 0.439 14 L N 0.447 121.358 121.223 -0.520 0.000 2.079 14 L HA -0.206 4.134 4.340 0.001 0.000 0.210 14 L C 2.222 179.060 176.870 -0.053 0.000 1.081 14 L CA 1.615 56.325 54.840 -0.217 0.000 0.752 14 L CB -0.383 41.650 42.059 -0.044 0.000 0.896 14 L HN 0.426 nan 8.230 nan 0.000 0.433 15 N N -0.133 118.533 118.700 -0.056 0.000 2.216 15 N HA -0.188 4.553 4.740 0.001 0.000 0.183 15 N C 1.922 177.478 175.510 0.076 0.000 1.017 15 N CA 0.951 54.011 53.050 0.016 0.000 0.861 15 N CB 0.089 38.575 38.487 -0.001 0.000 0.986 15 N HN 0.382 nan 8.380 nan 0.000 0.428 16 R N 0.512 121.031 120.500 0.032 0.000 2.092 16 R HA -0.007 4.333 4.340 0.001 0.000 0.231 16 R C 1.808 178.233 176.300 0.208 0.000 1.119 16 R CA 0.830 57.010 56.100 0.134 0.000 0.970 16 R CB -0.013 30.292 30.300 0.010 0.000 0.864 16 R HN 0.276 nan 8.270 nan 0.000 0.440 17 E N 0.833 121.105 120.200 0.120 0.000 2.150 17 E HA -0.133 4.218 4.350 0.001 0.000 0.193 17 E C 2.079 178.810 176.600 0.220 0.000 0.985 17 E CA 0.870 57.398 56.400 0.213 0.000 0.814 17 E CB -0.019 29.831 29.700 0.250 0.000 0.752 17 E HN 0.355 nan 8.360 nan 0.000 0.466 18 L N -0.188 121.143 121.223 0.180 0.000 2.156 18 L HA -0.137 4.203 4.340 0.001 0.000 0.208 18 L C 2.469 179.460 176.870 0.202 0.000 1.095 18 L CA 0.747 55.682 54.840 0.158 0.000 0.770 18 L CB -0.333 41.791 42.059 0.108 0.000 0.914 18 L HN 0.101 nan 8.230 nan 0.000 0.439 19 Y N 0.143 120.523 120.300 0.134 0.000 2.263 19 Y HA -0.186 4.364 4.550 0.001 0.000 0.292 19 Y C 2.694 178.669 175.900 0.124 0.000 1.130 19 Y CA 1.345 59.542 58.100 0.163 0.000 1.179 19 Y CB -0.105 38.450 38.460 0.158 0.000 0.998 19 Y HN 0.039 nan 8.280 nan 0.000 0.532 20 S N 0.514 116.283 115.700 0.115 0.000 2.370 20 S HA -0.270 4.200 4.470 0.001 0.000 0.226 20 S C 2.279 176.766 174.600 -0.188 0.000 1.033 20 S CA 1.286 59.446 58.200 -0.067 0.000 1.011 20 S CB -0.859 62.492 63.200 0.252 0.000 0.852 20 S HN 0.649 nan 8.310 nan 0.000 0.457 21 A N 0.034 122.894 122.820 0.066 0.000 1.902 21 A HA -0.109 4.212 4.320 0.001 0.000 0.217 21 A C 1.940 179.624 177.584 0.167 0.000 1.181 21 A CA 1.375 53.499 52.037 0.146 0.000 0.623 21 A CB -0.890 18.193 19.000 0.139 0.000 0.818 21 A HN 0.634 nan 8.150 nan 0.000 0.443 22 Y N -0.959 119.303 120.300 -0.062 0.000 2.373 22 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 22 Y C 2.084 177.897 175.900 -0.146 0.000 1.129 22 Y CA 0.938 59.027 58.100 -0.020 0.000 1.226 22 Y CB 0.112 38.571 38.460 -0.001 0.000 1.000 22 Y HN 0.339 nan 8.280 nan 0.000 0.549 23 L N -0.832 120.113 121.223 -0.462 0.000 2.072 23 L HA -0.200 4.140 4.340 0.001 0.000 0.205 23 L C 1.635 178.370 176.870 -0.225 0.000 1.079 23 L CA 1.819 56.324 54.840 -0.558 0.000 0.752 23 L CB -0.988 40.475 42.059 -0.993 0.000 0.906 23 L HN 0.147 nan 8.230 nan 0.000 0.436 24 Y N -1.449 118.815 120.300 -0.059 0.000 2.373 24 Y HA -0.148 4.403 4.550 0.000 0.000 0.293 24 Y C 2.358 178.345 175.900 0.146 0.000 1.129 24 Y CA 0.928 59.052 58.100 0.040 0.000 1.226 24 Y CB -0.992 37.513 38.460 0.075 0.000 1.000 24 Y HN 0.244 nan 8.280 nan 0.000 0.549 25 F N -0.057 119.957 119.950 0.107 0.000 2.293 25 F HA -0.076 4.452 4.527 0.000 0.000 0.300 25 F C 2.233 178.041 175.800 0.013 0.000 1.086 25 F CA 0.759 58.797 58.000 0.063 0.000 1.375 25 F CB 0.079 39.109 39.000 0.049 0.000 1.045 25 F HN 0.007 nan 8.300 nan 0.000 0.516 26 A N 0.327 123.085 122.820 -0.103 0.000 1.929 26 A HA -0.120 4.201 4.320 0.001 0.000 0.216 26 A C 2.166 179.816 177.584 0.109 0.000 1.176 26 A CA 1.281 53.244 52.037 -0.125 0.000 0.628 26 A CB -0.555 18.375 19.000 -0.118 0.000 0.816 26 A HN 0.450 nan 8.150 nan 0.000 0.444 27 M N -0.546 119.137 119.600 0.139 0.000 2.132 27 M HA -0.101 4.379 4.480 0.001 0.000 0.263 27 M C 2.554 178.989 176.300 0.225 0.000 1.065 27 M CA 1.295 56.626 55.300 0.052 0.000 1.122 27 M CB -0.436 32.123 32.600 -0.068 0.000 1.365 27 M HN 0.471 nan 8.290 nan 0.000 0.411 28 A N 0.632 123.622 122.820 0.283 0.000 1.908 28 A HA -0.113 4.207 4.320 0.001 0.000 0.218 28 A C 2.360 180.052 177.584 0.179 0.000 1.181 28 A CA 2.048 54.277 52.037 0.320 0.000 0.627 28 A CB -0.903 18.272 19.000 0.291 0.000 0.818 28 A HN 0.511 nan 8.150 nan 0.000 0.445 29 A N -1.599 121.227 122.820 0.010 0.000 1.930 29 A HA -0.071 4.249 4.320 0.001 0.000 0.217 29 A C 2.124 179.742 177.584 0.056 0.000 1.175 29 A CA 1.642 53.652 52.037 -0.044 0.000 0.627 29 A CB -0.732 18.154 19.000 -0.190 0.000 0.815 29 A HN 0.786 nan 8.150 nan 0.000 0.443 30 Y N -0.514 119.772 120.300 -0.024 0.000 2.200 30 Y HA -0.156 4.394 4.550 0.001 0.000 0.290 30 Y C 1.798 177.641 175.900 -0.095 0.000 1.137 30 Y CA 1.584 59.646 58.100 -0.065 0.000 1.163 30 Y CB -0.519 37.924 38.460 -0.028 0.000 0.988 30 Y HN 0.245 nan 8.280 nan 0.000 0.518 31 F N 0.706 120.577 119.950 -0.133 0.000 2.186 31 F HA -0.073 4.454 4.527 0.000 0.000 0.299 31 F C 2.451 178.175 175.800 -0.127 0.000 1.090 31 F CA 1.711 59.582 58.000 -0.215 0.000 1.307 31 F CB -0.830 38.182 39.000 0.020 0.000 1.019 31 F HN 0.086 nan 8.300 nan 0.000 0.489 32 E N 0.365 120.644 120.200 0.133 0.000 2.153 32 E HA -0.231 4.120 4.350 0.001 0.000 0.194 32 E C 1.735 178.346 176.600 0.019 0.000 0.988 32 E CA 1.396 57.845 56.400 0.082 0.000 0.811 32 E CB -0.269 29.478 29.700 0.077 0.000 0.746 32 E HN 0.329 nan 8.360 nan 0.000 0.466 33 D N -0.724 119.657 120.400 -0.032 0.000 2.144 33 D HA -0.102 4.538 4.640 0.001 0.000 0.200 33 D C 1.609 177.869 176.300 -0.068 0.000 0.978 33 D CA 0.852 54.824 54.000 -0.046 0.000 0.833 33 D CB 0.015 40.786 40.800 -0.048 0.000 0.961 33 D HN 0.243 nan 8.370 nan 0.000 0.470 34 L N -1.058 120.085 121.223 -0.134 0.000 2.478 34 L HA 0.189 4.529 4.340 0.001 0.000 0.223 34 L C 1.819 178.675 176.870 -0.023 0.000 1.140 34 L CA 0.681 55.455 54.840 -0.110 0.000 0.842 34 L CB -0.114 41.823 42.059 -0.204 0.000 0.953 34 L HN 0.358 nan 8.230 nan 0.000 0.452 35 G N 0.088 108.893 108.800 0.008 0.000 2.175 35 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 35 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 35 G C 0.269 175.211 174.900 0.069 0.000 0.982 35 G CA -0.306 44.820 45.100 0.043 0.000 0.641 35 G HN 0.215 nan 8.290 nan 0.000 0.527 36 L N 1.375 122.649 121.223 0.085 0.000 2.395 36 L HA 0.289 4.630 4.340 0.001 0.000 0.268 36 L C 1.657 178.625 176.870 0.163 0.000 1.223 36 L CA -0.297 54.625 54.840 0.136 0.000 1.093 36 L CB 0.177 42.310 42.059 0.123 0.000 1.349 36 L HN 0.261 nan 8.230 nan 0.000 0.427 37 E N 1.965 122.225 120.200 0.101 0.000 2.150 37 E HA -0.150 4.200 4.350 0.001 0.000 0.193 37 E C 2.026 178.668 176.600 0.069 0.000 0.985 37 E CA 1.083 57.533 56.400 0.084 0.000 0.814 37 E CB 0.183 29.912 29.700 0.049 0.000 0.752 37 E HN 0.883 nan 8.360 nan 0.000 0.466 38 G N 0.697 109.511 108.800 0.024 0.000 2.404 38 G HA2 -0.237 3.724 3.960 0.001 0.000 0.215 38 G HA3 -0.237 3.724 3.960 0.001 0.000 0.215 38 G C 1.249 176.100 174.900 -0.081 0.000 1.174 38 G CA 0.349 45.411 45.100 -0.064 0.000 0.780 38 G HN 0.135 nan 8.290 nan 0.000 0.537 39 F N 1.820 121.659 119.950 -0.185 0.000 2.126 39 F HA -0.024 4.503 4.527 0.000 0.000 0.299 39 F C 3.088 178.809 175.800 -0.132 0.000 1.096 39 F CA 1.178 58.945 58.000 -0.388 0.000 1.255 39 F CB -0.305 38.075 39.000 -1.033 0.000 0.997 39 F HN 0.242 nan 8.300 nan 0.000 0.479 40 A N 0.061 123.010 122.820 0.214 0.000 1.902 40 A HA -0.200 4.120 4.320 0.001 0.000 0.217 40 A C 2.082 179.800 177.584 0.223 0.000 1.181 40 A CA 1.961 54.166 52.037 0.279 0.000 0.623 40 A CB -0.766 18.376 19.000 0.238 0.000 0.818 40 A HN 0.338 nan 8.150 nan 0.000 0.443 41 N N -1.590 117.205 118.700 0.158 0.000 2.188 41 N HA -0.157 4.583 4.740 0.001 0.000 0.184 41 N C 1.374 176.952 175.510 0.114 0.000 1.018 41 N CA 1.207 54.326 53.050 0.115 0.000 0.858 41 N CB -0.507 38.020 38.487 0.066 0.000 0.989 41 N HN 0.764 nan 8.380 nan 0.000 0.426 42 W N 1.225 122.496 121.300 -0.049 0.000 2.358 42 W HA -0.063 4.597 4.660 0.000 0.000 0.303 42 W C 2.045 178.540 176.519 -0.042 0.000 1.208 42 W CA 1.131 58.431 57.345 -0.074 0.000 1.274 42 W CB -0.012 29.363 29.460 -0.142 0.000 1.138 42 W HN -0.052 nan 8.180 nan 0.000 0.515 43 M N 0.417 120.222 119.600 0.342 0.000 2.175 43 M HA -0.143 4.338 4.480 0.001 0.000 0.264 43 M C 1.818 178.188 176.300 0.117 0.000 1.063 43 M CA 1.675 57.118 55.300 0.239 0.000 1.119 43 M CB -1.308 31.516 32.600 0.374 0.000 1.377 43 M HN 0.032 nan 8.290 nan 0.000 0.415 44 K N 0.134 120.624 120.400 0.149 0.000 2.057 44 K HA -0.076 4.244 4.320 0.001 0.000 0.207 44 K C 2.052 178.646 176.600 -0.010 0.000 1.049 44 K CA 1.530 57.893 56.287 0.127 0.000 0.931 44 K CB -0.262 32.326 32.500 0.147 0.000 0.714 44 K HN 0.285 nan 8.250 nan 0.000 0.440 45 A N 1.001 123.760 122.820 -0.102 0.000 1.969 45 A HA -0.205 4.115 4.320 0.001 0.000 0.218 45 A C 2.128 179.549 177.584 -0.272 0.000 1.169 45 A CA 1.414 53.335 52.037 -0.194 0.000 0.635 45 A CB -0.338 18.505 19.000 -0.262 0.000 0.810 45 A HN 0.198 nan 8.150 nan 0.000 0.445 46 Q N -0.105 119.466 119.800 -0.381 0.000 2.123 46 Q HA 0.089 4.429 4.340 0.001 0.000 0.199 46 Q C 2.019 177.963 176.000 -0.094 0.000 0.966 46 Q CA 1.832 57.393 55.803 -0.402 0.000 0.845 46 Q CB -0.628 27.674 28.738 -0.727 0.000 0.907 46 Q HN 0.522 nan 8.270 nan 0.000 0.439 47 A N 0.465 123.303 122.820 0.030 0.000 1.933 47 A HA -0.212 4.109 4.320 0.001 0.000 0.218 47 A C 1.909 179.513 177.584 0.034 0.000 1.175 47 A CA 1.670 53.793 52.037 0.142 0.000 0.628 47 A CB -0.560 18.543 19.000 0.172 0.000 0.814 47 A HN 0.546 nan 8.150 nan 0.000 0.444 48 E N -0.387 119.791 120.200 -0.038 0.000 2.110 48 E HA -0.170 4.181 4.350 0.001 0.000 0.193 48 E C 1.883 178.426 176.600 -0.095 0.000 0.988 48 E CA 1.043 57.404 56.400 -0.066 0.000 0.804 48 E CB -0.093 29.560 29.700 -0.079 0.000 0.745 48 E HN 0.559 nan 8.360 nan 0.000 0.458 49 E N 0.764 120.882 120.200 -0.137 0.000 2.106 49 E HA -0.161 4.190 4.350 0.001 0.000 0.192 49 E C 1.919 178.219 176.600 -0.501 0.000 0.984 49 E CA 0.740 56.984 56.400 -0.260 0.000 0.806 49 E CB 0.035 29.608 29.700 -0.211 0.000 0.750 49 E HN 0.287 nan 8.360 nan 0.000 0.458 50 E N 0.640 120.729 120.200 -0.186 0.000 2.106 50 E HA -0.088 4.263 4.350 0.001 0.000 0.192 50 E C 2.341 178.989 176.600 0.079 0.000 0.984 50 E CA 0.416 56.832 56.400 0.026 0.000 0.806 50 E CB -0.259 29.584 29.700 0.240 0.000 0.750 50 E HN 0.340 nan 8.360 nan 0.000 0.458 51 I N 0.967 121.558 120.570 0.035 0.000 2.286 51 I HA -0.186 3.984 4.170 0.001 0.000 0.248 51 I C 2.476 178.625 176.117 0.054 0.000 1.115 51 I CA 1.350 62.679 61.300 0.048 0.000 1.392 51 I CB -0.528 37.473 38.000 0.002 0.000 1.065 51 I HN 0.102 nan 8.210 nan 0.000 0.418 52 G N -0.236 108.555 108.800 -0.014 0.000 2.408 52 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 52 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 52 G C 1.372 176.368 174.900 0.161 0.000 1.150 52 G CA 0.720 45.828 45.100 0.012 0.000 0.776 52 G HN 0.471 nan 8.290 nan 0.000 0.542 53 H N 0.385 119.627 119.070 0.287 0.000 2.389 53 H HA 0.116 4.672 4.556 0.001 0.000 0.299 53 H C 2.939 178.600 175.328 0.556 0.000 1.081 53 H CA 0.583 56.935 56.048 0.506 0.000 1.345 53 H CB 0.136 30.288 29.762 0.649 0.000 1.393 53 H HN 0.428 nan 8.280 nan 0.000 0.520 54 A N 0.991 124.111 122.820 0.501 0.000 1.933 54 A HA -0.115 4.205 4.320 0.001 0.000 0.218 54 A C 2.250 180.077 177.584 0.404 0.000 1.175 54 A CA 1.079 53.366 52.037 0.416 0.000 0.628 54 A CB -0.614 18.535 19.000 0.248 0.000 0.814 54 A HN 0.300 nan 8.150 nan 0.000 0.444 55 L N -1.219 120.175 121.223 0.285 0.000 2.291 55 L HA -0.097 4.243 4.340 0.001 0.000 0.214 55 L C 2.744 179.793 176.870 0.298 0.000 1.120 55 L CA 0.785 55.753 54.840 0.213 0.000 0.799 55 L CB -0.301 41.791 42.059 0.055 0.000 0.925 55 L HN 0.344 nan 8.230 nan 0.000 0.446 56 R N -0.989 119.702 120.500 0.320 0.000 2.090 56 R HA -0.095 4.245 4.340 0.001 0.000 0.228 56 R C 2.205 178.732 176.300 0.378 0.000 1.110 56 R CA 1.224 57.493 56.100 0.282 0.000 0.973 56 R CB -0.243 30.159 30.300 0.169 0.000 0.869 56 R HN 0.198 nan 8.270 nan 0.000 0.440 57 F N -0.624 119.601 119.950 0.459 0.000 2.146 57 F HA -0.196 4.332 4.527 0.000 0.000 0.298 57 F C 2.275 178.205 175.800 0.217 0.000 1.096 57 F CA 1.181 59.377 58.000 0.326 0.000 1.275 57 F CB -0.647 38.483 39.000 0.217 0.000 1.008 57 F HN -0.001 nan 8.300 nan 0.000 0.480 58 Y N 1.524 122.015 120.300 0.319 0.000 2.081 58 Y HA -0.316 4.234 4.550 0.001 0.000 0.280 58 Y C 2.288 178.329 175.900 0.234 0.000 1.163 58 Y CA 1.987 60.231 58.100 0.239 0.000 1.135 58 Y CB -0.748 37.846 38.460 0.223 0.000 0.970 58 Y HN -0.037 nan 8.280 nan 0.000 0.498 59 N N -0.810 118.171 118.700 0.468 0.000 2.142 59 N HA -0.224 4.516 4.740 0.001 0.000 0.186 59 N C 1.771 177.349 175.510 0.114 0.000 1.023 59 N CA 1.657 54.891 53.050 0.305 0.000 0.852 59 N CB -1.006 37.625 38.487 0.241 0.000 0.998 59 N HN 0.561 nan 8.380 nan 0.000 0.424 60 Y N 1.607 121.837 120.300 -0.116 0.000 2.200 60 Y HA -0.007 4.544 4.550 0.000 0.000 0.290 60 Y C 2.204 177.927 175.900 -0.295 0.000 1.137 60 Y CA 1.077 58.960 58.100 -0.362 0.000 1.163 60 Y CB -0.411 37.409 38.460 -1.067 0.000 0.988 60 Y HN -0.065 nan 8.280 nan 0.000 0.518 61 I N -0.799 119.585 120.570 -0.310 0.000 2.151 61 I HA -0.392 3.778 4.170 0.001 0.000 0.243 61 I C 1.724 177.537 176.117 -0.506 0.000 1.080 61 I CA 1.744 62.783 61.300 -0.436 0.000 1.339 61 I CB -0.524 37.244 38.000 -0.386 0.000 1.039 61 I HN 0.200 nan 8.210 nan 0.000 0.409 62 Y N 0.427 120.547 120.300 -0.300 0.000 2.439 62 Y HA -0.174 4.377 4.550 0.001 0.000 0.292 62 Y C 2.137 177.903 175.900 -0.223 0.000 1.130 62 Y CA 0.856 58.806 58.100 -0.251 0.000 1.254 62 Y CB -0.446 37.867 38.460 -0.244 0.000 1.000 62 Y HN 0.189 nan 8.280 nan 0.000 0.554 63 D N -0.453 119.859 120.400 -0.146 0.000 2.269 63 D HA -0.063 4.578 4.640 0.001 0.000 0.208 63 D C 1.444 177.591 176.300 -0.254 0.000 0.963 63 D CA 0.832 54.727 54.000 -0.174 0.000 0.864 63 D CB 0.053 40.747 40.800 -0.177 0.000 0.936 63 D HN 0.182 nan 8.370 nan 0.000 0.505 64 R N 0.498 120.762 120.500 -0.393 0.000 2.466 64 R HA 0.113 4.453 4.340 0.001 0.000 0.279 64 R C 0.134 176.299 176.300 -0.225 0.000 0.976 64 R CA -0.338 55.553 56.100 -0.349 0.000 1.081 64 R CB -0.607 29.376 30.300 -0.529 0.000 1.215 64 R HN -0.016 nan 8.270 nan 0.000 0.546 65 N N 0.066 118.663 118.700 -0.172 0.000 2.747 65 N HA -0.151 4.590 4.740 0.001 0.000 0.249 65 N C 0.046 175.466 175.510 -0.150 0.000 1.107 65 N CA 1.044 54.028 53.050 -0.111 0.000 0.707 65 N CB -0.770 37.672 38.487 -0.077 0.000 1.054 65 N HN 0.496 nan 8.380 nan 0.000 0.555 66 G N -0.400 108.244 108.800 -0.259 0.000 2.532 66 G HA2 0.649 4.610 3.960 0.001 0.000 0.291 66 G HA3 0.649 4.610 3.960 0.001 0.000 0.291 66 G C -0.549 174.080 174.900 -0.451 0.000 1.349 66 G CA -0.428 44.485 45.100 -0.311 0.000 1.038 66 G HN 0.360 nan 8.290 nan 0.000 0.518 67 R N -1.036 119.210 120.500 -0.423 0.000 2.538 67 R HA 0.475 4.815 4.340 0.001 0.000 0.292 67 R C -1.195 174.872 176.300 -0.388 0.000 1.008 67 R CA -0.510 55.339 56.100 -0.418 0.000 0.896 67 R CB 1.588 31.793 30.300 -0.158 0.000 1.187 67 R HN 0.319 nan 8.270 nan 0.000 0.440 68 V N 4.236 123.878 119.914 -0.453 0.000 2.488 68 V HA 0.267 4.388 4.120 0.001 0.000 0.277 68 V C 0.115 176.180 176.094 -0.048 0.000 1.046 68 V CA -0.055 62.116 62.300 -0.215 0.000 0.986 68 V CB 1.169 32.904 31.823 -0.147 0.000 0.989 68 V HN 0.744 nan 8.190 nan 0.000 0.475 69 E N 4.937 125.117 120.200 -0.035 0.000 2.155 69 E HA 0.453 4.804 4.350 0.001 0.000 0.264 69 E C -1.208 175.400 176.600 0.014 0.000 0.886 69 E CA -0.670 55.728 56.400 -0.003 0.000 0.752 69 E CB 1.282 30.971 29.700 -0.020 0.000 1.133 69 E HN 0.613 nan 8.360 nan 0.000 0.414 70 L N 4.772 126.017 121.223 0.036 0.000 2.281 70 L HA 0.278 4.619 4.340 0.001 0.000 0.285 70 L C 0.045 176.926 176.870 0.019 0.000 1.074 70 L CA -0.525 54.338 54.840 0.039 0.000 0.817 70 L CB 0.628 42.721 42.059 0.057 0.000 1.168 70 L HN 0.491 nan 8.230 nan 0.000 0.434 71 D N 1.903 122.309 120.400 0.011 0.000 2.432 71 D HA 0.170 4.810 4.640 0.001 0.000 0.258 71 D C 0.016 176.318 176.300 0.003 0.000 1.146 71 D CA -0.517 53.485 54.000 0.002 0.000 1.015 71 D CB 0.865 41.662 40.800 -0.005 0.000 1.107 71 D HN 0.529 nan 8.370 nan 0.000 0.529 72 E N -0.310 119.889 120.200 -0.001 0.000 2.398 72 E HA 0.220 4.570 4.350 0.001 0.000 0.263 72 E C -0.454 176.148 176.600 0.004 0.000 1.046 72 E CA -0.113 56.285 56.400 -0.002 0.000 0.908 72 E CB 0.423 30.122 29.700 -0.001 0.000 0.963 72 E HN 0.279 nan 8.360 nan 0.000 0.431 73 I N 3.962 124.532 120.570 -0.001 0.000 2.307 73 I HA 0.232 4.402 4.170 0.001 0.000 0.289 73 I C -1.778 174.397 176.117 0.097 0.000 1.021 73 I CA -2.289 59.035 61.300 0.040 0.000 1.224 73 I CB 0.735 38.699 38.000 -0.061 0.000 1.376 73 I HN 0.545 nan 8.210 nan 0.000 0.470 74 P HA 0.035 nan 4.420 nan 0.000 0.270 74 P C -0.594 176.876 177.300 0.283 0.000 1.223 74 P CA -0.567 62.596 63.100 0.105 0.000 0.785 74 P CB 0.798 32.462 31.700 -0.060 0.000 0.923 75 K N 2.497 123.019 120.400 0.204 0.000 2.416 75 K HA 0.165 4.485 4.320 0.001 0.000 0.283 75 K C -1.853 174.879 176.600 0.220 0.000 1.037 75 K CA -1.243 55.178 56.287 0.222 0.000 0.995 75 K CB -0.151 32.413 32.500 0.108 0.000 0.938 75 K HN 0.347 nan 8.250 nan 0.000 0.475 76 P HA 0.308 nan 4.420 nan 0.000 0.278 76 P C -2.677 174.583 177.300 -0.066 0.000 1.258 76 P CA -1.656 61.505 63.100 0.102 0.000 0.811 76 P CB 0.022 31.657 31.700 -0.109 0.000 1.063 77 P HA 0.108 nan 4.420 nan 0.000 0.268 77 P C 0.861 177.836 177.300 -0.542 0.000 1.205 77 P CA -0.024 62.830 63.100 -0.410 0.000 0.771 77 P CB 0.666 31.984 31.700 -0.636 0.000 0.858 78 K N 1.748 121.848 120.400 -0.500 0.000 2.067 78 K HA 0.011 4.331 4.320 0.001 0.000 0.203 78 K C 0.286 176.586 176.600 -0.500 0.000 1.048 78 K CA 1.057 57.119 56.287 -0.375 0.000 0.954 78 K CB 0.357 32.717 32.500 -0.234 0.000 0.737 78 K HN 0.507 nan 8.250 nan 0.000 0.444 79 E N -1.031 118.724 120.200 -0.743 0.000 2.359 79 E HA 0.280 4.630 4.350 0.001 0.000 0.266 79 E C -1.244 174.681 176.600 -1.125 0.000 0.920 79 E CA -0.893 55.095 56.400 -0.688 0.000 0.788 79 E CB 1.679 31.186 29.700 -0.323 0.000 1.279 79 E HN 0.106 nan 8.360 nan 0.000 0.438 80 W N 0.281 121.072 121.300 -0.849 0.000 3.033 80 W HA 0.224 4.884 4.660 0.000 0.000 0.336 80 W C 0.771 177.070 176.519 -0.367 0.000 1.173 80 W CA -0.395 56.583 57.345 -0.612 0.000 1.185 80 W CB 1.472 30.504 29.460 -0.713 0.000 1.425 80 W HN 0.688 nan 8.180 nan 0.000 0.536 81 E N 0.880 121.111 120.200 0.052 0.000 2.110 81 E HA -0.112 4.238 4.350 0.001 0.000 0.193 81 E C 0.715 177.406 176.600 0.151 0.000 0.988 81 E CA 1.332 57.779 56.400 0.078 0.000 0.804 81 E CB 0.342 30.078 29.700 0.060 0.000 0.745 81 E HN 0.300 nan 8.360 nan 0.000 0.458 82 S N -1.794 114.017 115.700 0.184 0.000 2.570 82 S HA 0.255 4.725 4.470 0.001 0.000 0.270 82 S C -2.603 172.145 174.600 0.248 0.000 1.149 82 S CA -1.382 56.942 58.200 0.207 0.000 0.837 82 S CB 1.909 65.183 63.200 0.124 0.000 1.124 82 S HN -0.311 nan 8.310 nan 0.000 0.465 83 P HA -0.091 nan 4.420 nan 0.000 0.217 83 P C 1.617 179.085 177.300 0.280 0.000 1.148 83 P CA 0.664 63.948 63.100 0.307 0.000 0.828 83 P CB -0.003 31.756 31.700 0.099 0.000 0.783 84 L N -0.269 121.051 121.223 0.161 0.000 2.017 84 L HA -0.122 4.218 4.340 0.001 0.000 0.208 84 L C 1.900 178.867 176.870 0.161 0.000 1.073 84 L CA 2.082 57.004 54.840 0.137 0.000 0.745 84 L CB -1.001 41.108 42.059 0.085 0.000 0.894 84 L HN -0.225 nan 8.230 nan 0.000 0.432 85 K N -0.123 120.359 120.400 0.138 0.000 2.288 85 K HA 0.071 4.391 4.320 0.001 0.000 0.201 85 K C 2.028 178.656 176.600 0.047 0.000 1.048 85 K CA 1.031 57.396 56.287 0.130 0.000 0.956 85 K CB -0.380 32.210 32.500 0.149 0.000 0.746 85 K HN 0.495 nan 8.250 nan 0.000 0.461 86 A N 0.099 122.869 122.820 -0.082 0.000 1.930 86 A HA -0.069 4.251 4.320 0.001 0.000 0.217 86 A C 1.916 179.298 177.584 -0.337 0.000 1.175 86 A CA 0.992 52.665 52.037 -0.608 0.000 0.627 86 A CB -0.501 18.155 19.000 -0.574 0.000 0.815 86 A HN 0.187 nan 8.150 nan 0.000 0.443 87 F N 0.002 119.919 119.950 -0.054 0.000 2.512 87 F HA 0.020 4.547 4.527 0.000 0.000 0.296 87 F C 2.337 178.192 175.800 0.092 0.000 1.110 87 F CA 1.159 59.183 58.000 0.039 0.000 1.446 87 F CB 0.068 39.095 39.000 0.045 0.000 1.092 87 F HN 0.288 nan 8.300 nan 0.000 0.554 88 E N -0.031 120.309 120.200 0.233 0.000 2.106 88 E HA -0.176 4.175 4.350 0.001 0.000 0.192 88 E C 2.356 179.087 176.600 0.218 0.000 0.984 88 E CA 0.930 57.469 56.400 0.232 0.000 0.806 88 E CB -0.191 29.618 29.700 0.182 0.000 0.750 88 E HN 0.372 nan 8.360 nan 0.000 0.458 89 A N 1.261 124.162 122.820 0.135 0.000 1.929 89 A HA -0.012 4.309 4.320 0.001 0.000 0.216 89 A C 2.332 180.011 177.584 0.158 0.000 1.176 89 A CA 1.374 53.502 52.037 0.151 0.000 0.628 89 A CB -0.389 18.732 19.000 0.202 0.000 0.816 89 A HN 0.277 nan 8.150 nan 0.000 0.444 90 A N -1.588 121.292 122.820 0.101 0.000 1.930 90 A HA -0.077 4.243 4.320 0.001 0.000 0.217 90 A C 2.125 179.929 177.584 0.367 0.000 1.175 90 A CA 1.604 53.774 52.037 0.220 0.000 0.627 90 A CB -0.698 18.325 19.000 0.039 0.000 0.815 90 A HN 0.664 nan 8.150 nan 0.000 0.443 91 Y N 0.351 120.774 120.300 0.204 0.000 2.314 91 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 91 Y C 2.239 178.260 175.900 0.200 0.000 1.129 91 Y CA 1.662 59.887 58.100 0.210 0.000 1.201 91 Y CB -0.220 38.352 38.460 0.188 0.000 0.999 91 Y HN 0.508 nan 8.280 nan 0.000 0.541 92 E N -1.277 119.019 120.200 0.161 0.000 2.106 92 E HA -0.301 4.049 4.350 0.001 0.000 0.192 92 E C 1.874 178.554 176.600 0.132 0.000 0.984 92 E CA 1.324 57.773 56.400 0.080 0.000 0.806 92 E CB -0.304 29.476 29.700 0.133 0.000 0.750 92 E HN 0.658 nan 8.360 nan 0.000 0.458 93 H N 0.278 119.422 119.070 0.123 0.000 2.428 93 H HA -0.019 4.537 4.556 0.001 0.000 0.296 93 H C 1.861 177.328 175.328 0.232 0.000 1.062 93 H CA 1.458 57.617 56.048 0.186 0.000 1.350 93 H CB 0.310 30.155 29.762 0.139 0.000 1.403 93 H HN 0.091 nan 8.280 nan 0.000 0.533 94 E N 0.674 120.991 120.200 0.195 0.000 2.150 94 E HA -0.115 4.235 4.350 0.001 0.000 0.193 94 E C 1.910 178.493 176.600 -0.028 0.000 0.985 94 E CA 0.798 57.270 56.400 0.121 0.000 0.814 94 E CB 0.033 29.862 29.700 0.215 0.000 0.752 94 E HN 0.557 nan 8.360 nan 0.000 0.466 95 K N -0.177 120.167 120.400 -0.093 0.000 2.155 95 K HA -0.075 4.245 4.320 0.001 0.000 0.203 95 K C 2.015 178.589 176.600 -0.043 0.000 1.052 95 K CA 0.568 56.792 56.287 -0.105 0.000 0.948 95 K CB -0.184 32.223 32.500 -0.156 0.000 0.728 95 K HN 0.052 nan 8.250 nan 0.000 0.448 96 F N 1.908 121.764 119.950 -0.157 0.000 2.146 96 F HA -0.167 4.360 4.527 0.000 0.000 0.298 96 F C 1.778 177.451 175.800 -0.212 0.000 1.096 96 F CA 1.075 58.976 58.000 -0.165 0.000 1.275 96 F CB 0.014 38.911 39.000 -0.171 0.000 1.008 96 F HN -0.149 nan 8.300 nan 0.000 0.480 97 I N -0.119 120.236 120.570 -0.358 0.000 2.252 97 I HA -0.219 3.952 4.170 0.001 0.000 0.245 97 I C 2.477 178.370 176.117 -0.373 0.000 1.102 97 I CA 1.258 62.322 61.300 -0.393 0.000 1.385 97 I CB -1.645 36.251 38.000 -0.174 0.000 1.064 97 I HN 0.133 nan 8.210 nan 0.000 0.414 98 S N 0.529 116.025 115.700 -0.340 0.000 2.368 98 S HA -0.209 4.261 4.470 0.001 0.000 0.225 98 S C 2.022 176.117 174.600 -0.842 0.000 1.030 98 S CA 1.288 59.156 58.200 -0.553 0.000 0.999 98 S CB -0.182 62.757 63.200 -0.435 0.000 0.844 98 S HN 0.383 nan 8.310 nan 0.000 0.459 99 K N 1.341 121.469 120.400 -0.453 0.000 2.057 99 K HA -0.106 4.215 4.320 0.001 0.000 0.207 99 K C 2.277 178.741 176.600 -0.227 0.000 1.049 99 K CA 1.581 57.749 56.287 -0.197 0.000 0.931 99 K CB -0.212 32.246 32.500 -0.069 0.000 0.714 99 K HN 0.478 nan 8.250 nan 0.000 0.440 100 S N 0.398 115.869 115.700 -0.381 0.000 2.453 100 S HA -0.057 4.413 4.470 0.001 0.000 0.231 100 S C 1.868 176.322 174.600 -0.242 0.000 1.005 100 S CA 0.518 58.516 58.200 -0.336 0.000 0.949 100 S CB -0.194 62.704 63.200 -0.503 0.000 0.774 100 S HN 0.174 nan 8.310 nan 0.000 0.510 101 I N 0.803 121.198 120.570 -0.291 0.000 2.333 101 I HA -0.024 4.146 4.170 0.001 0.000 0.246 101 I C 2.155 178.225 176.117 -0.079 0.000 1.106 101 I CA 0.983 62.163 61.300 -0.200 0.000 1.411 101 I CB -1.410 36.446 38.000 -0.239 0.000 1.082 101 I HN 0.223 nan 8.210 nan 0.000 0.420 102 Y N 1.654 121.924 120.300 -0.051 0.000 2.181 102 Y HA -0.178 4.372 4.550 0.001 0.000 0.288 102 Y C 2.620 178.500 175.900 -0.034 0.000 1.146 102 Y CA 0.869 58.948 58.100 -0.035 0.000 1.164 102 Y CB -1.022 37.416 38.460 -0.037 0.000 0.982 102 Y HN 0.301 nan 8.280 nan 0.000 0.515 103 E N -0.216 120.043 120.200 0.098 0.000 2.150 103 E HA -0.153 4.198 4.350 0.001 0.000 0.193 103 E C 2.195 178.807 176.600 0.021 0.000 0.985 103 E CA 0.766 57.189 56.400 0.038 0.000 0.814 103 E CB -0.337 29.359 29.700 -0.007 0.000 0.752 103 E HN 0.390 nan 8.360 nan 0.000 0.466 104 L N 0.402 121.631 121.223 0.010 0.000 2.093 104 L HA -0.156 4.184 4.340 0.001 0.000 0.208 104 L C 2.428 179.330 176.870 0.053 0.000 1.085 104 L CA 0.930 55.786 54.840 0.028 0.000 0.755 104 L CB -0.214 41.864 42.059 0.033 0.000 0.904 104 L HN 0.142 nan 8.230 nan 0.000 0.435 105 A N -0.511 122.350 122.820 0.067 0.000 1.930 105 A HA -0.110 4.210 4.320 0.001 0.000 0.217 105 A C 2.437 180.049 177.584 0.047 0.000 1.175 105 A CA 1.454 53.534 52.037 0.072 0.000 0.627 105 A CB -0.610 18.452 19.000 0.104 0.000 0.815 105 A HN 0.412 nan 8.150 nan 0.000 0.443 106 A N -0.686 122.161 122.820 0.044 0.000 1.969 106 A HA 0.033 4.354 4.320 0.001 0.000 0.218 106 A C 2.086 179.673 177.584 0.006 0.000 1.169 106 A CA 1.552 53.601 52.037 0.020 0.000 0.635 106 A CB -0.492 18.521 19.000 0.021 0.000 0.810 106 A HN 0.557 nan 8.150 nan 0.000 0.445 107 L N -0.511 120.719 121.223 0.011 0.000 2.093 107 L HA 0.017 4.358 4.340 0.001 0.000 0.208 107 L C 2.642 179.510 176.870 -0.003 0.000 1.085 107 L CA 1.844 56.686 54.840 0.003 0.000 0.755 107 L CB -0.480 41.584 42.059 0.008 0.000 0.904 107 L HN 0.324 nan 8.230 nan 0.000 0.435 108 A N -1.005 121.819 122.820 0.007 0.000 1.930 108 A HA -0.170 4.150 4.320 0.001 0.000 0.217 108 A C 2.159 179.702 177.584 -0.068 0.000 1.175 108 A CA 1.594 53.628 52.037 -0.006 0.000 0.627 108 A CB -0.459 18.561 19.000 0.033 0.000 0.815 108 A HN 0.565 nan 8.150 nan 0.000 0.443 109 E N -0.734 119.431 120.200 -0.058 0.000 2.158 109 E HA -0.141 4.209 4.350 0.001 0.000 0.191 109 E C 1.970 178.514 176.600 -0.094 0.000 0.982 109 E CA 0.945 57.288 56.400 -0.096 0.000 0.823 109 E CB -0.045 29.629 29.700 -0.044 0.000 0.766 109 E HN 0.787 nan 8.360 nan 0.000 0.468 110 E N 1.101 121.267 120.200 -0.057 0.000 2.107 110 E HA -0.168 4.182 4.350 0.001 0.000 0.191 110 E C 1.439 178.007 176.600 -0.054 0.000 0.982 110 E CA 0.767 57.140 56.400 -0.045 0.000 0.809 110 E CB 0.207 29.891 29.700 -0.026 0.000 0.756 110 E HN 0.206 nan 8.360 nan 0.000 0.459 111 E N 0.133 120.297 120.200 -0.059 0.000 2.481 111 E HA -0.030 4.321 4.350 0.001 0.000 0.195 111 E C -0.165 176.381 176.600 -0.091 0.000 1.047 111 E CA 0.067 56.434 56.400 -0.055 0.000 0.867 111 E CB 0.219 29.899 29.700 -0.034 0.000 0.858 111 E HN 0.127 nan 8.360 nan 0.000 0.513 112 K N 1.308 121.609 120.400 -0.166 0.000 3.129 112 K HA -0.169 4.151 4.320 0.001 0.000 0.273 112 K C -0.561 175.842 176.600 -0.329 0.000 1.123 112 K CA 0.566 56.663 56.287 -0.317 0.000 0.800 112 K CB -1.026 31.360 32.500 -0.190 0.000 1.238 112 K HN 0.068 nan 8.250 nan 0.000 0.492 113 D N 0.195 120.468 120.400 -0.211 0.000 2.494 113 D HA 0.131 4.771 4.640 0.001 0.000 0.217 113 D C 0.635 176.906 176.300 -0.048 0.000 1.153 113 D CA -0.224 53.733 54.000 -0.071 0.000 0.954 113 D CB 0.084 40.889 40.800 0.008 0.000 1.034 113 D HN 0.158 nan 8.370 nan 0.000 0.518 114 Y N 1.088 121.430 120.300 0.071 0.000 2.224 114 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 114 Y C 2.593 178.554 175.900 0.101 0.000 1.146 114 Y CA 0.762 58.907 58.100 0.074 0.000 1.182 114 Y CB 0.083 38.578 38.460 0.059 0.000 0.983 114 Y HN 0.301 nan 8.280 nan 0.000 0.524 115 S N -0.714 115.150 115.700 0.273 0.000 2.382 115 S HA -0.176 4.294 4.470 0.001 0.000 0.228 115 S C 2.014 176.787 174.600 0.287 0.000 1.027 115 S CA 1.842 60.205 58.200 0.272 0.000 0.991 115 S CB -0.509 62.847 63.200 0.260 0.000 0.823 115 S HN 0.489 nan 8.310 nan 0.000 0.469 116 T N 1.420 116.130 114.554 0.260 0.000 2.896 116 T HA 0.009 4.359 4.350 0.001 0.000 0.263 116 T C 1.889 176.679 174.700 0.149 0.000 1.050 116 T CA 1.009 63.219 62.100 0.184 0.000 1.140 116 T CB -0.156 68.840 68.868 0.213 0.000 0.877 116 T HN 0.157 nan 8.240 nan 0.000 0.457 117 R N 2.029 122.609 120.500 0.133 0.000 2.092 117 R HA 0.148 4.488 4.340 0.001 0.000 0.231 117 R C 2.337 178.706 176.300 0.115 0.000 1.119 117 R CA 1.604 57.770 56.100 0.110 0.000 0.970 117 R CB -0.984 29.372 30.300 0.093 0.000 0.864 117 R HN 0.341 nan 8.270 nan 0.000 0.440 118 A N -0.392 122.516 122.820 0.148 0.000 1.930 118 A HA -0.099 4.221 4.320 0.001 0.000 0.217 118 A C 2.086 179.736 177.584 0.110 0.000 1.175 118 A CA 1.258 53.373 52.037 0.131 0.000 0.627 118 A CB -0.812 18.279 19.000 0.151 0.000 0.815 118 A HN 0.495 nan 8.150 nan 0.000 0.443 119 F N 0.571 120.471 119.950 -0.082 0.000 2.134 119 F HA -0.074 4.454 4.527 0.000 0.000 0.299 119 F C 1.633 177.400 175.800 -0.053 0.000 1.097 119 F CA 1.581 59.452 58.000 -0.215 0.000 1.264 119 F CB -0.297 38.242 39.000 -0.769 0.000 1.001 119 F HN 0.110 nan 8.300 nan 0.000 0.479 120 L N 0.205 121.291 121.223 -0.228 0.000 2.465 120 L HA -0.093 4.248 4.340 0.001 0.000 0.224 120 L C 2.218 179.080 176.870 -0.013 0.000 1.145 120 L CA 0.956 55.691 54.840 -0.175 0.000 0.834 120 L CB -0.660 41.393 42.059 -0.011 0.000 0.944 120 L HN 0.169 nan 8.230 nan 0.000 0.451 121 E N -0.010 120.190 120.200 -0.000 0.000 2.118 121 E HA -0.292 4.058 4.350 0.001 0.000 0.195 121 E C 1.955 178.554 176.600 -0.001 0.000 0.992 121 E CA 1.504 57.918 56.400 0.023 0.000 0.804 121 E CB -0.243 29.480 29.700 0.037 0.000 0.741 121 E HN 0.446 nan 8.360 nan 0.000 0.458 122 W N -0.519 120.642 121.300 -0.232 0.000 2.338 122 W HA -0.183 4.477 4.660 0.000 0.000 0.304 122 W C 1.463 177.733 176.519 -0.415 0.000 1.212 122 W CA 1.701 58.837 57.345 -0.350 0.000 1.264 122 W CB -0.316 28.838 29.460 -0.511 0.000 1.142 122 W HN 0.103 nan 8.180 nan 0.000 0.512 123 F N -0.173 119.766 119.950 -0.018 0.000 2.367 123 F HA -0.048 4.479 4.527 0.000 0.000 0.298 123 F C 2.079 177.770 175.800 -0.182 0.000 1.094 123 F CA 1.128 59.068 58.000 -0.101 0.000 1.409 123 F CB -0.642 38.306 39.000 -0.086 0.000 1.064 123 F HN -0.190 nan 8.300 nan 0.000 0.528 124 I N -0.126 120.458 120.570 0.022 0.000 2.252 124 I HA -0.288 3.882 4.170 0.001 0.000 0.245 124 I C 2.024 178.102 176.117 -0.065 0.000 1.102 124 I CA 1.073 62.379 61.300 0.010 0.000 1.385 124 I CB -0.467 37.579 38.000 0.077 0.000 1.064 124 I HN 0.111 nan 8.210 nan 0.000 0.414 125 N N 0.513 119.115 118.700 -0.165 0.000 2.216 125 N HA -0.188 4.553 4.740 0.001 0.000 0.183 125 N C 1.847 177.164 175.510 -0.321 0.000 1.017 125 N CA 0.970 53.883 53.050 -0.228 0.000 0.861 125 N CB -0.281 38.039 38.487 -0.278 0.000 0.986 125 N HN 0.413 nan 8.380 nan 0.000 0.428 126 E N 1.259 121.150 120.200 -0.515 0.000 2.110 126 E HA -0.170 4.181 4.350 0.001 0.000 0.193 126 E C 1.238 177.689 176.600 -0.248 0.000 0.988 126 E CA 1.012 57.074 56.400 -0.563 0.000 0.804 126 E CB 0.161 29.263 29.700 -0.997 0.000 0.745 126 E HN 0.250 nan 8.360 nan 0.000 0.458 127 Q N 0.310 120.016 119.800 -0.156 0.000 2.230 127 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 127 Q C 2.385 178.380 176.000 -0.009 0.000 0.963 127 Q CA 0.691 56.461 55.803 -0.054 0.000 0.866 127 Q CB -0.078 28.619 28.738 -0.069 0.000 0.931 127 Q HN 0.237 nan 8.270 nan 0.000 0.452 128 V N 1.122 121.020 119.914 -0.028 0.000 2.343 128 V HA -0.236 3.884 4.120 0.001 0.000 0.247 128 V C 2.142 178.248 176.094 0.019 0.000 1.051 128 V CA 1.751 64.057 62.300 0.010 0.000 1.036 128 V CB -0.413 31.404 31.823 -0.009 0.000 0.654 128 V HN 0.361 nan 8.190 nan 0.000 0.451 129 E N -0.412 119.774 120.200 -0.023 0.000 2.072 129 E HA -0.197 4.154 4.350 0.001 0.000 0.191 129 E C 2.377 179.014 176.600 0.061 0.000 0.985 129 E CA 1.114 57.514 56.400 -0.001 0.000 0.801 129 E CB -0.093 29.576 29.700 -0.051 0.000 0.750 129 E HN 0.595 nan 8.360 nan 0.000 0.452 130 E N 0.780 121.023 120.200 0.072 0.000 2.051 130 E HA -0.204 4.147 4.350 0.001 0.000 0.192 130 E C 2.011 178.740 176.600 0.214 0.000 0.991 130 E CA 1.010 57.499 56.400 0.150 0.000 0.799 130 E CB -0.050 29.745 29.700 0.157 0.000 0.748 130 E HN 0.351 nan 8.360 nan 0.000 0.449 131 E N 0.454 120.774 120.200 0.201 0.000 2.051 131 E HA -0.141 4.209 4.350 0.001 0.000 0.192 131 E C 2.032 178.810 176.600 0.297 0.000 0.991 131 E CA 0.917 57.502 56.400 0.308 0.000 0.799 131 E CB -0.092 29.764 29.700 0.258 0.000 0.748 131 E HN 0.169 nan 8.360 nan 0.000 0.449 132 A N 0.739 123.667 122.820 0.179 0.000 2.015 132 A HA -0.158 4.162 4.320 0.001 0.000 0.219 132 A C 2.210 179.852 177.584 0.096 0.000 1.163 132 A CA 1.567 53.670 52.037 0.110 0.000 0.646 132 A CB -0.385 18.657 19.000 0.069 0.000 0.806 132 A HN 0.191 nan 8.150 nan 0.000 0.448 133 S N -0.848 114.940 115.700 0.147 0.000 2.387 133 S HA -0.078 4.392 4.470 0.001 0.000 0.226 133 S C 1.830 176.557 174.600 0.212 0.000 1.026 133 S CA 1.494 59.807 58.200 0.189 0.000 0.972 133 S CB -0.284 63.072 63.200 0.259 0.000 0.814 133 S HN 0.286 nan 8.310 nan 0.000 0.477 134 V N 1.469 121.540 119.914 0.262 0.000 2.446 134 V HA 0.029 4.150 4.120 0.001 0.000 0.244 134 V C 2.467 178.623 176.094 0.103 0.000 1.039 134 V CA 1.718 64.197 62.300 0.299 0.000 1.045 134 V CB -0.578 31.499 31.823 0.423 0.000 0.681 134 V HN 0.359 nan 8.190 nan 0.000 0.459 135 K N 1.240 121.606 120.400 -0.056 0.000 2.097 135 K HA -0.201 4.120 4.320 0.001 0.000 0.206 135 K C 2.135 178.614 176.600 -0.202 0.000 1.049 135 K CA 1.705 57.786 56.287 -0.343 0.000 0.933 135 K CB -0.401 31.855 32.500 -0.406 0.000 0.717 135 K HN 0.375 nan 8.250 nan 0.000 0.442 136 K N 0.197 120.525 120.400 -0.119 0.000 2.063 136 K HA -0.134 4.187 4.320 0.001 0.000 0.208 136 K C 1.871 178.351 176.600 -0.199 0.000 1.048 136 K CA 1.884 58.092 56.287 -0.131 0.000 0.928 136 K CB -0.154 32.295 32.500 -0.086 0.000 0.713 136 K HN 0.219 nan 8.250 nan 0.000 0.442 137 I N 0.859 121.271 120.570 -0.263 0.000 2.500 137 I HA -0.190 3.980 4.170 0.001 0.000 0.252 137 I C 2.336 178.162 176.117 -0.485 0.000 1.142 137 I CA 0.342 61.360 61.300 -0.471 0.000 1.451 137 I CB -0.106 37.418 38.000 -0.793 0.000 1.093 137 I HN 0.194 nan 8.210 nan 0.000 0.430 138 L N 0.882 121.911 121.223 -0.323 0.000 2.017 138 L HA -0.255 4.085 4.340 0.001 0.000 0.208 138 L C 2.096 178.882 176.870 -0.139 0.000 1.073 138 L CA 1.772 56.501 54.840 -0.185 0.000 0.745 138 L CB -0.354 41.649 42.059 -0.094 0.000 0.894 138 L HN 0.252 nan 8.230 nan 0.000 0.432 139 D N -0.165 120.149 120.400 -0.143 0.000 2.178 139 D HA -0.188 4.453 4.640 0.001 0.000 0.201 139 D C 2.106 178.377 176.300 -0.048 0.000 0.980 139 D CA 1.146 55.095 54.000 -0.085 0.000 0.842 139 D CB -0.009 40.730 40.800 -0.102 0.000 0.948 139 D HN 0.399 nan 8.370 nan 0.000 0.472 140 K N 0.083 120.417 120.400 -0.110 0.000 2.217 140 K HA 0.026 4.347 4.320 0.001 0.000 0.202 140 K C 2.176 178.786 176.600 0.018 0.000 1.051 140 K CA 0.305 56.552 56.287 -0.066 0.000 0.952 140 K CB 0.119 32.525 32.500 -0.157 0.000 0.736 140 K HN 0.141 nan 8.250 nan 0.000 0.453 141 L N 0.677 121.867 121.223 -0.054 0.000 2.179 141 L HA -0.091 4.249 4.340 0.001 0.000 0.208 141 L C 2.094 178.982 176.870 0.029 0.000 1.096 141 L CA 0.965 55.793 54.840 -0.020 0.000 0.779 141 L CB -0.119 41.894 42.059 -0.077 0.000 0.922 141 L HN 0.043 nan 8.230 nan 0.000 0.443 142 K N -0.564 119.859 120.400 0.039 0.000 2.148 142 K HA -0.172 4.148 4.320 0.001 0.000 0.204 142 K C 2.001 178.658 176.600 0.094 0.000 1.050 142 K CA 1.273 57.595 56.287 0.058 0.000 0.942 142 K CB -0.091 32.441 32.500 0.054 0.000 0.724 142 K HN 0.101 nan 8.250 nan 0.000 0.446 143 F N 1.078 121.006 119.950 -0.038 0.000 2.259 143 F HA 0.017 4.544 4.527 0.000 0.000 0.298 143 F C 1.065 176.852 175.800 -0.021 0.000 1.088 143 F CA 0.489 58.470 58.000 -0.031 0.000 1.358 143 F CB 0.123 39.098 39.000 -0.042 0.000 1.040 143 F HN -0.175 nan 8.300 nan 0.000 0.505 144 A N 0.709 123.565 122.820 0.060 0.000 3.215 144 A HA 0.214 4.535 4.320 0.001 0.000 0.269 144 A C 1.440 179.009 177.584 -0.025 0.000 1.517 144 A CA -0.421 51.611 52.037 -0.009 0.000 1.221 144 A CB -0.588 18.447 19.000 0.057 0.000 1.160 144 A HN 0.329 nan 8.150 nan 0.000 0.620 145 K N 0.110 120.471 120.400 -0.064 0.000 1.973 145 K HA -0.097 4.223 4.320 0.001 0.000 0.212 145 K C -0.204 176.379 176.600 -0.029 0.000 1.047 145 K CA 1.384 57.647 56.287 -0.039 0.000 0.937 145 K CB 0.044 32.512 32.500 -0.054 0.000 0.721 145 K HN 0.412 nan 8.250 nan 0.000 0.440 146 D N 0.161 120.534 120.400 -0.045 0.000 2.772 146 D HA 0.087 4.728 4.640 0.001 0.000 0.272 146 D C -0.998 175.284 176.300 -0.030 0.000 1.314 146 D CA 0.168 54.150 54.000 -0.031 0.000 0.835 146 D CB 0.892 41.672 40.800 -0.033 0.000 1.080 146 D HN -0.113 nan 8.370 nan 0.000 0.482 147 S N 0.711 116.397 115.700 -0.024 0.000 2.733 147 S HA 0.386 4.856 4.470 0.001 0.000 0.307 147 S C -2.059 172.550 174.600 0.016 0.000 1.127 147 S CA -1.395 56.798 58.200 -0.013 0.000 1.097 147 S CB 1.354 64.538 63.200 -0.027 0.000 1.003 147 S HN -0.185 nan 8.310 nan 0.000 0.477 148 P HA 0.014 nan 4.420 nan 0.000 0.225 148 P C 0.948 178.295 177.300 0.078 0.000 1.156 148 P CA 0.624 63.751 63.100 0.044 0.000 0.787 148 P CB 0.254 31.967 31.700 0.022 0.000 0.802 149 Q N -0.457 119.373 119.800 0.051 0.000 2.079 149 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 149 Q C 2.024 178.106 176.000 0.136 0.000 0.974 149 Q CA 1.330 57.173 55.803 0.067 0.000 0.840 149 Q CB -0.843 27.909 28.738 0.024 0.000 0.898 149 Q HN 0.292 nan 8.270 nan 0.000 0.430 150 I N -0.468 120.166 120.570 0.106 0.000 2.500 150 I HA -0.149 4.021 4.170 0.001 0.000 0.252 150 I C 1.847 178.042 176.117 0.130 0.000 1.142 150 I CA 0.277 61.647 61.300 0.116 0.000 1.451 150 I CB -0.094 37.972 38.000 0.110 0.000 1.093 150 I HN 0.164 nan 8.210 nan 0.000 0.430 151 L N 0.476 121.781 121.223 0.137 0.000 2.093 151 L HA -0.190 4.151 4.340 0.001 0.000 0.208 151 L C 2.276 179.274 176.870 0.213 0.000 1.085 151 L CA 1.740 56.674 54.840 0.157 0.000 0.755 151 L CB -0.614 41.503 42.059 0.096 0.000 0.904 151 L HN 0.159 nan 8.230 nan 0.000 0.435 152 F N -0.545 119.444 119.950 0.065 0.000 2.146 152 F HA -0.211 4.316 4.527 0.000 0.000 0.298 152 F C 2.213 178.038 175.800 0.042 0.000 1.096 152 F CA 1.752 59.786 58.000 0.056 0.000 1.275 152 F CB -0.104 38.915 39.000 0.032 0.000 1.008 152 F HN 0.040 nan 8.300 nan 0.000 0.480 153 M N -0.638 119.052 119.600 0.149 0.000 2.349 153 M HA -0.118 4.362 4.480 0.001 0.000 0.266 153 M C 2.158 178.415 176.300 -0.072 0.000 1.076 153 M CA 1.092 56.410 55.300 0.029 0.000 1.126 153 M CB -0.343 32.317 32.600 0.099 0.000 1.392 153 M HN 0.239 nan 8.290 nan 0.000 0.440 154 L N 0.021 121.217 121.223 -0.044 0.000 2.109 154 L HA -0.216 4.124 4.340 0.001 0.000 0.207 154 L C 1.958 178.628 176.870 -0.333 0.000 1.086 154 L CA 1.197 55.945 54.840 -0.153 0.000 0.760 154 L CB -0.366 41.663 42.059 -0.051 0.000 0.910 154 L HN 0.255 nan 8.230 nan 0.000 0.437 155 D N 0.046 120.334 120.400 -0.186 0.000 2.123 155 D HA -0.263 4.377 4.640 0.001 0.000 0.196 155 D C 2.208 178.325 176.300 -0.305 0.000 0.992 155 D CA 1.336 55.187 54.000 -0.248 0.000 0.833 155 D CB 0.120 40.891 40.800 -0.048 0.000 0.954 155 D HN 0.044 nan 8.370 nan 0.000 0.455 156 K N 0.103 120.321 120.400 -0.303 0.000 2.097 156 K HA -0.115 4.205 4.320 0.001 0.000 0.205 156 K C 1.991 178.479 176.600 -0.188 0.000 1.050 156 K CA 0.975 57.114 56.287 -0.245 0.000 0.938 156 K CB 0.047 32.399 32.500 -0.246 0.000 0.718 156 K HN 0.201 nan 8.250 nan 0.000 0.442 157 E N 0.388 120.467 120.200 -0.202 0.000 2.110 157 E HA -0.156 4.194 4.350 0.001 0.000 0.193 157 E C 1.838 178.330 176.600 -0.180 0.000 0.988 157 E CA 0.997 57.292 56.400 -0.174 0.000 0.804 157 E CB 0.063 29.652 29.700 -0.185 0.000 0.745 157 E HN 0.326 nan 8.360 nan 0.000 0.458 158 L N 0.661 121.714 121.223 -0.284 0.000 2.509 158 L HA -0.014 4.326 4.340 0.001 0.000 0.222 158 L C 2.382 179.202 176.870 -0.084 0.000 1.123 158 L CA 0.376 55.077 54.840 -0.232 0.000 0.856 158 L CB -0.113 41.580 42.059 -0.610 0.000 0.985 158 L HN 0.104 nan 8.230 nan 0.000 0.456 159 S N 0.064 115.690 115.700 -0.124 0.000 2.515 159 S HA -0.050 4.421 4.470 0.001 0.000 0.231 159 S C 2.068 176.646 174.600 -0.036 0.000 0.987 159 S CA 0.622 58.782 58.200 -0.067 0.000 0.936 159 S CB -0.087 63.061 63.200 -0.087 0.000 0.766 159 S HN 0.329 nan 8.310 nan 0.000 0.528 160 A N 1.773 124.572 122.820 -0.035 0.000 1.969 160 A HA 0.078 4.399 4.320 0.001 0.000 0.218 160 A C 1.559 179.135 177.584 -0.013 0.000 1.169 160 A CA 0.567 52.590 52.037 -0.023 0.000 0.635 160 A CB -0.409 18.576 19.000 -0.026 0.000 0.810 160 A HN 0.542 nan 8.150 nan 0.000 0.445 161 R N 0.208 120.714 120.500 0.011 0.000 2.234 161 R HA 0.510 4.850 4.340 0.001 0.000 0.324 161 R C -0.775 175.500 176.300 -0.042 0.000 1.054 161 R CA 0.387 56.468 56.100 -0.032 0.000 0.912 161 R CB 0.452 30.710 30.300 -0.070 0.000 1.030 161 R HN 0.343 nan 8.270 nan 0.000 0.455 162 A N 5.989 128.773 122.820 -0.060 0.000 2.454 162 A HA 0.609 4.930 4.320 0.001 0.000 0.302 162 A C -2.578 174.972 177.584 -0.057 0.000 1.079 162 A CA -1.767 50.246 52.037 -0.040 0.000 0.731 162 A CB 1.566 20.554 19.000 -0.021 0.000 1.299 162 A HN 0.595 nan 8.150 nan 0.000 0.413 163 P HA 0.193 nan 4.420 nan 0.000 0.268 163 P C -0.293 176.985 177.300 -0.036 0.000 1.205 163 P CA 0.166 63.242 63.100 -0.041 0.000 0.771 163 P CB 0.854 32.546 31.700 -0.014 0.000 0.858 164 K N 1.161 121.535 120.400 -0.044 0.000 2.354 164 K HA 0.058 4.378 4.320 0.001 0.000 0.194 164 K C 1.683 178.264 176.600 -0.031 0.000 1.045 164 K CA 0.046 56.311 56.287 -0.036 0.000 1.026 164 K CB -0.064 32.411 32.500 -0.041 0.000 0.866 164 K HN 0.199 nan 8.250 nan 0.000 0.530 165 L N 1.835 123.037 121.223 -0.034 0.000 2.095 165 L HA 0.013 4.353 4.340 0.001 0.000 0.204 165 L C -1.278 175.578 176.870 -0.023 0.000 1.080 165 L CA 1.415 56.236 54.840 -0.033 0.000 0.759 165 L CB -0.605 41.427 42.059 -0.045 0.000 0.914 165 L HN -0.041 nan 8.230 nan 0.000 0.439 166 P HA -0.128 nan 4.420 nan 0.000 0.216 166 P C 1.242 178.540 177.300 -0.003 0.000 1.150 166 P CA 1.750 64.846 63.100 -0.005 0.000 0.843 166 P CB -0.297 31.406 31.700 0.006 0.000 0.787 167 G N -1.657 107.139 108.800 -0.006 0.000 3.026 167 G HA2 0.028 3.988 3.960 0.001 0.000 0.208 167 G HA3 0.028 3.988 3.960 0.001 0.000 0.208 167 G C 0.963 175.859 174.900 -0.007 0.000 1.169 167 G CA 0.110 45.207 45.100 -0.004 0.000 0.788 167 G HN 0.254 nan 8.290 nan 0.000 0.533 168 L N -0.762 120.456 121.223 -0.010 0.000 2.781 168 L HA 0.350 4.690 4.340 0.001 0.000 0.245 168 L C 0.427 177.290 176.870 -0.011 0.000 1.118 168 L CA -0.420 54.413 54.840 -0.011 0.000 0.918 168 L CB 0.085 42.134 42.059 -0.016 0.000 1.246 168 L HN -0.016 nan 8.230 nan 0.000 0.526 169 L N -0.126 121.091 121.223 -0.010 0.000 2.490 169 L HA 0.259 4.600 4.340 0.001 0.000 0.245 169 L C 0.547 177.414 176.870 -0.004 0.000 1.185 169 L CA -0.178 54.656 54.840 -0.009 0.000 0.813 169 L CB 0.141 42.194 42.059 -0.010 0.000 1.233 169 L HN 0.021 nan 8.230 nan 0.000 0.489 170 M N 0.969 120.567 119.600 -0.003 0.000 2.260 170 M HA -0.004 4.476 4.480 0.001 0.000 0.348 170 M C -0.059 176.243 176.300 0.003 0.000 1.342 170 M CA 0.854 56.154 55.300 -0.000 0.000 1.040 170 M CB 0.143 32.743 32.600 0.000 0.000 1.810 170 M HN 0.489 nan 8.290 nan 0.000 0.453 171 Q N 2.114 121.916 119.800 0.004 0.000 2.416 171 Q HA 0.838 5.179 4.340 0.001 0.000 0.279 171 Q C -0.756 175.249 176.000 0.007 0.000 1.101 171 Q CA -0.634 55.173 55.803 0.006 0.000 0.830 171 Q CB 2.600 31.341 28.738 0.005 0.000 1.402 171 Q HN 0.902 nan 8.270 nan 0.000 0.445 172 G N 0.000 108.806 108.800 0.009 0.000 5.446 172 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 172 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 172 G CA 0.000 45.106 45.100 0.010 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925