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 2uun_1_X DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYASDRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.049 176.300 -0.419 0.000 1.140 1 M CA 0.000 55.071 55.300 -0.381 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 F N 1.057 121.022 119.950 0.026 0.000 2.432 2 F HA 0.721 5.248 4.527 -0.000 0.000 0.329 2 F C 0.120 175.942 175.800 0.037 0.000 1.076 2 F CA -0.174 57.846 58.000 0.034 0.000 1.018 2 F CB 1.253 40.270 39.000 0.029 0.000 1.201 2 F HN 0.766 nan 8.300 nan 0.000 0.489 3 D N 0.054 120.609 120.400 0.258 0.000 2.449 3 D HA 0.567 5.207 4.640 -0.000 0.000 0.250 3 D C 0.754 177.105 176.300 0.086 0.000 1.050 3 D CA -0.641 53.449 54.000 0.150 0.000 1.024 3 D CB 0.937 41.830 40.800 0.155 0.000 1.218 3 D HN 0.522 nan 8.370 nan 0.000 0.566 4 A N -0.270 122.507 122.820 -0.072 0.000 1.917 4 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 4 A C 1.802 179.261 177.584 -0.208 0.000 1.182 4 A CA 1.362 53.278 52.037 -0.201 0.000 0.633 4 A CB -1.152 17.618 19.000 -0.382 0.000 0.819 4 A HN 0.549 nan 8.150 nan 0.000 0.448 5 F N -0.192 119.767 119.950 0.015 0.000 2.031 5 F HA -0.113 4.414 4.527 -0.000 0.000 0.295 5 F C 2.823 178.627 175.800 0.007 0.000 1.133 5 F CA 1.775 59.779 58.000 0.005 0.000 1.188 5 F CB -1.387 37.617 39.000 0.008 0.000 0.974 5 F HN 0.083 nan 8.300 nan 0.000 0.473 6 T N -0.228 114.495 114.554 0.282 0.000 2.760 6 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 6 T C 1.974 176.709 174.700 0.058 0.000 1.047 6 T CA 1.802 64.027 62.100 0.209 0.000 1.139 6 T CB -0.285 68.752 68.868 0.282 0.000 0.855 6 T HN 0.002 nan 8.240 nan 0.000 0.471 7 K N 1.049 121.425 120.400 -0.040 0.000 2.057 7 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 7 K C 1.987 178.414 176.600 -0.288 0.000 1.050 7 K CA 1.296 57.366 56.287 -0.363 0.000 0.935 7 K CB -0.817 31.571 32.500 -0.187 0.000 0.715 7 K HN 0.223 nan 8.250 nan 0.000 0.439 8 V N 1.156 120.998 119.914 -0.120 0.000 2.270 8 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 8 V C 2.408 178.466 176.094 -0.061 0.000 1.043 8 V CA 1.914 64.168 62.300 -0.077 0.000 1.014 8 V CB -1.098 30.711 31.823 -0.023 0.000 0.645 8 V HN 0.479 nan 8.190 nan 0.000 0.447 9 A N 0.291 123.103 122.820 -0.013 0.000 1.927 9 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 9 A C 2.442 180.004 177.584 -0.038 0.000 1.185 9 A CA 2.617 54.654 52.037 -0.000 0.000 0.639 9 A CB -0.978 18.048 19.000 0.043 0.000 0.820 9 A HN 0.634 nan 8.150 nan 0.000 0.451 10 A N -1.078 121.678 122.820 -0.106 0.000 1.917 10 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 10 A C 2.135 179.651 177.584 -0.113 0.000 1.182 10 A CA 1.928 53.885 52.037 -0.134 0.000 0.633 10 A CB -0.577 18.189 19.000 -0.390 0.000 0.819 10 A HN 0.683 nan 8.150 nan 0.000 0.448 11 Q N -1.048 118.668 119.800 -0.141 0.000 2.123 11 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 11 Q C 2.399 178.368 176.000 -0.052 0.000 0.966 11 Q CA 1.139 56.884 55.803 -0.097 0.000 0.845 11 Q CB -0.322 28.352 28.738 -0.105 0.000 0.907 11 Q HN 0.688 nan 8.270 nan 0.000 0.439 12 A N 0.906 123.701 122.820 -0.042 0.000 1.930 12 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 12 A C 1.632 179.208 177.584 -0.013 0.000 1.175 12 A CA 1.838 53.862 52.037 -0.021 0.000 0.627 12 A CB -0.478 18.514 19.000 -0.013 0.000 0.815 12 A HN 0.379 nan 8.150 nan 0.000 0.443 13 D N -0.661 119.731 120.400 -0.012 0.000 2.123 13 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 13 D C 2.126 178.426 176.300 -0.000 0.000 0.976 13 D CA 2.050 56.050 54.000 -0.001 0.000 0.831 13 D CB -0.128 40.678 40.800 0.009 0.000 0.974 13 D HN 0.458 nan 8.370 nan 0.000 0.469 14 T N -2.300 112.251 114.554 -0.005 0.000 3.051 14 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 14 T C 1.735 176.433 174.700 -0.003 0.000 1.127 14 T CA 0.512 62.611 62.100 -0.001 0.000 1.107 14 T CB -0.229 68.638 68.868 -0.002 0.000 0.898 14 T HN 0.096 nan 8.240 nan 0.000 0.517 15 R N 0.401 120.897 120.500 -0.007 0.000 2.312 15 R HA 0.298 4.638 4.340 -0.000 0.000 0.205 15 R C 1.712 178.010 176.300 -0.003 0.000 0.904 15 R CA 0.331 56.428 56.100 -0.005 0.000 1.052 15 R CB -0.037 30.258 30.300 -0.008 0.000 1.014 15 R HN 0.526 nan 8.270 nan 0.000 0.503 16 G N 2.301 111.101 108.800 -0.001 0.000 2.305 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.287 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.287 16 G C -0.333 174.566 174.900 -0.000 0.000 1.036 16 G CA 0.544 45.645 45.100 0.001 0.000 0.887 16 G HN 0.388 nan 8.290 nan 0.000 0.505 17 E N -0.696 119.502 120.200 -0.002 0.000 2.263 17 E HA 0.624 4.974 4.350 -0.000 0.000 0.264 17 E C 0.842 177.441 176.600 -0.001 0.000 0.923 17 E CA -1.018 55.381 56.400 -0.002 0.000 0.802 17 E CB 0.861 30.559 29.700 -0.003 0.000 1.228 17 E HN 0.322 nan 8.360 nan 0.000 0.417 18 M N 1.610 121.210 119.600 0.000 0.000 2.211 18 M HA 0.231 4.711 4.480 -0.000 0.000 0.356 18 M C -0.203 176.099 176.300 0.002 0.000 1.216 18 M CA -0.752 54.549 55.300 0.002 0.000 1.134 18 M CB 0.678 33.279 32.600 0.002 0.000 1.564 18 M HN 0.204 nan 8.290 nan 0.000 0.463 19 V N 2.812 122.730 119.914 0.006 0.000 2.644 19 V HA -0.052 4.068 4.120 -0.000 0.000 0.305 19 V C 0.989 177.087 176.094 0.007 0.000 1.053 19 V CA 0.057 62.361 62.300 0.008 0.000 1.186 19 V CB 0.542 32.376 31.823 0.018 0.000 0.895 19 V HN 1.066 nan 8.190 nan 0.000 0.490 20 S N 4.437 120.139 115.700 0.004 0.000 2.576 20 S HA 0.160 4.630 4.470 -0.000 0.000 0.276 20 S C 1.282 175.886 174.600 0.006 0.000 1.339 20 S CA -0.266 57.936 58.200 0.003 0.000 1.039 20 S CB 1.476 64.676 63.200 0.000 0.000 0.902 20 S HN 0.890 nan 8.310 nan 0.000 0.516 21 V N 1.488 121.406 119.914 0.005 0.000 2.370 21 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 21 V C 2.825 178.924 176.094 0.007 0.000 1.068 21 V CA 2.126 64.430 62.300 0.007 0.000 1.061 21 V CB -2.402 29.424 31.823 0.005 0.000 0.656 21 V HN 1.040 nan 8.190 nan 0.000 0.455 22 A N 1.187 124.009 122.820 0.004 0.000 1.851 22 A HA -0.313 4.007 4.320 -0.000 0.000 0.216 22 A C 2.285 179.871 177.584 0.004 0.000 1.195 22 A CA 2.451 54.489 52.037 0.003 0.000 0.622 22 A CB -0.765 18.235 19.000 -0.001 0.000 0.831 22 A HN 0.733 nan 8.150 nan 0.000 0.444 23 Q N -0.529 119.274 119.800 0.004 0.000 2.167 23 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 23 Q C 1.990 178.002 176.000 0.020 0.000 0.970 23 Q CA 1.358 57.165 55.803 0.006 0.000 0.855 23 Q CB -0.398 28.341 28.738 0.002 0.000 0.911 23 Q HN 0.721 nan 8.270 nan 0.000 0.438 24 I N 1.511 122.096 120.570 0.025 0.000 2.226 24 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 24 I C 1.475 177.615 176.117 0.038 0.000 1.100 24 I CA 1.055 62.379 61.300 0.040 0.000 1.374 24 I CB -0.230 37.789 38.000 0.032 0.000 1.057 24 I HN 0.161 nan 8.210 nan 0.000 0.413 25 D N 1.160 121.573 120.400 0.023 0.000 2.117 25 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 25 D C 2.274 178.583 176.300 0.015 0.000 0.987 25 D CA 1.483 55.494 54.000 0.019 0.000 0.829 25 D CB -0.254 40.552 40.800 0.011 0.000 0.961 25 D HN 0.332 nan 8.370 nan 0.000 0.460 26 A N 0.897 123.721 122.820 0.007 0.000 1.892 26 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 26 A C 2.404 179.981 177.584 -0.010 0.000 1.188 26 A CA 1.187 53.220 52.037 -0.006 0.000 0.631 26 A CB -0.892 18.099 19.000 -0.015 0.000 0.822 26 A HN 0.220 nan 8.150 nan 0.000 0.447 27 L N -1.149 120.078 121.223 0.008 0.000 2.056 27 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 27 L C 2.860 179.769 176.870 0.065 0.000 1.078 27 L CA 1.371 56.221 54.840 0.016 0.000 0.749 27 L CB -0.530 41.601 42.059 0.121 0.000 0.901 27 L HN 0.411 nan 8.230 nan 0.000 0.433 28 S N -0.826 114.920 115.700 0.077 0.000 2.387 28 S HA -0.289 4.181 4.470 -0.000 0.000 0.230 28 S C 1.985 176.611 174.600 0.043 0.000 1.035 28 S CA 1.599 59.841 58.200 0.069 0.000 1.014 28 S CB -0.137 63.090 63.200 0.046 0.000 0.836 28 S HN 0.416 nan 8.310 nan 0.000 0.466 29 Q N -0.275 119.537 119.800 0.020 0.000 2.096 29 Q HA -0.011 4.329 4.340 -0.000 0.000 0.197 29 Q C 2.214 178.211 176.000 -0.005 0.000 0.964 29 Q CA 0.952 56.758 55.803 0.006 0.000 0.838 29 Q CB -0.256 28.481 28.738 -0.002 0.000 0.906 29 Q HN 0.519 nan 8.270 nan 0.000 0.444 30 M N 0.431 120.016 119.600 -0.025 0.000 2.358 30 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 30 M C 1.690 177.970 176.300 -0.034 0.000 1.064 30 M CA 0.907 56.174 55.300 -0.056 0.000 1.093 30 M CB -0.037 32.485 32.600 -0.129 0.000 1.401 30 M HN 0.106 nan 8.290 nan 0.000 0.440 31 V N 0.674 120.600 119.914 0.020 0.000 2.379 31 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 31 V C 2.546 178.661 176.094 0.035 0.000 1.044 31 V CA 1.705 64.045 62.300 0.066 0.000 1.036 31 V CB -1.119 30.778 31.823 0.124 0.000 0.664 31 V HN 0.614 nan 8.190 nan 0.000 0.453 32 A N -0.673 122.161 122.820 0.024 0.000 2.168 32 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 32 A C 1.790 179.379 177.584 0.010 0.000 1.152 32 A CA 0.902 52.949 52.037 0.017 0.000 0.716 32 A CB -0.243 18.765 19.000 0.014 0.000 0.794 32 A HN 0.637 nan 8.150 nan 0.000 0.465 33 E N -0.414 119.787 120.200 0.003 0.000 2.501 33 E HA 0.290 4.640 4.350 -0.000 0.000 0.200 33 E C 1.723 178.322 176.600 -0.002 0.000 1.016 33 E CA 0.343 56.743 56.400 0.000 0.000 0.921 33 E CB 0.114 29.812 29.700 -0.004 0.000 1.034 33 E HN 0.530 nan 8.360 nan 0.000 0.468 34 A N 2.420 125.239 122.820 -0.002 0.000 1.909 34 A HA -0.358 3.962 4.320 -0.000 0.000 0.221 34 A C 1.894 179.478 177.584 -0.001 0.000 1.223 34 A CA 2.300 54.331 52.037 -0.009 0.000 0.658 34 A CB -0.899 18.103 19.000 0.003 0.000 0.831 34 A HN 0.323 nan 8.150 nan 0.000 0.462 35 N N -0.820 117.886 118.700 0.010 0.000 2.166 35 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 35 N C 1.773 177.297 175.510 0.023 0.000 1.019 35 N CA 1.447 54.508 53.050 0.018 0.000 0.856 35 N CB -0.160 38.338 38.487 0.019 0.000 0.993 35 N HN 0.563 nan 8.380 nan 0.000 0.426 36 K N 0.838 121.250 120.400 0.020 0.000 2.057 36 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 36 K C 2.101 178.721 176.600 0.035 0.000 1.050 36 K CA 0.609 56.912 56.287 0.026 0.000 0.935 36 K CB -0.092 32.420 32.500 0.020 0.000 0.715 36 K HN 0.147 nan 8.250 nan 0.000 0.439 37 R N 1.449 121.964 120.500 0.026 0.000 2.083 37 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 37 R C 2.226 178.561 176.300 0.058 0.000 1.137 37 R CA 1.275 57.395 56.100 0.035 0.000 0.951 37 R CB -0.271 30.027 30.300 -0.003 0.000 0.851 37 R HN 0.114 nan 8.270 nan 0.000 0.434 38 L N 0.511 121.763 121.223 0.048 0.000 2.056 38 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 38 L C 2.144 179.070 176.870 0.093 0.000 1.078 38 L CA 1.224 56.117 54.840 0.088 0.000 0.749 38 L CB -0.516 41.587 42.059 0.073 0.000 0.901 38 L HN 0.246 nan 8.230 nan 0.000 0.433 39 D N 0.264 120.704 120.400 0.067 0.000 2.104 39 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 39 D C 2.205 178.548 176.300 0.071 0.000 0.994 39 D CA 1.569 55.606 54.000 0.061 0.000 0.830 39 D CB -0.073 40.754 40.800 0.046 0.000 0.959 39 D HN 0.316 nan 8.370 nan 0.000 0.452 40 A N 0.919 123.785 122.820 0.076 0.000 1.870 40 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 40 A C 2.633 180.282 177.584 0.108 0.000 1.224 40 A CA 2.262 54.354 52.037 0.092 0.000 0.650 40 A CB -1.117 17.944 19.000 0.101 0.000 0.836 40 A HN 0.165 nan 8.150 nan 0.000 0.454 41 V N 0.804 120.796 119.914 0.130 0.000 2.287 41 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 41 V C 2.501 178.658 176.094 0.105 0.000 1.053 41 V CA 2.561 64.947 62.300 0.143 0.000 1.027 41 V CB -1.189 30.773 31.823 0.230 0.000 0.646 41 V HN 0.798 nan 8.190 nan 0.000 0.447 42 N N 0.189 118.947 118.700 0.097 0.000 2.069 42 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 42 N C 1.971 177.513 175.510 0.055 0.000 1.031 42 N CA 1.793 54.884 53.050 0.069 0.000 0.852 42 N CB -0.213 38.313 38.487 0.064 0.000 1.018 42 N HN 0.391 nan 8.380 nan 0.000 0.423 43 R N -0.252 120.283 120.500 0.059 0.000 2.066 43 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 43 R C 2.302 178.633 176.300 0.052 0.000 1.131 43 R CA 1.352 57.481 56.100 0.049 0.000 0.955 43 R CB -0.329 30.000 30.300 0.049 0.000 0.851 43 R HN 0.326 nan 8.270 nan 0.000 0.432 44 I N 0.088 120.699 120.570 0.069 0.000 2.179 44 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 44 I C 2.137 178.285 176.117 0.052 0.000 1.088 44 I CA 1.485 62.832 61.300 0.078 0.000 1.357 44 I CB -0.491 37.581 38.000 0.119 0.000 1.051 44 I HN 0.206 nan 8.210 nan 0.000 0.409 45 T N 0.909 115.487 114.554 0.039 0.000 2.652 45 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 45 T C 1.896 176.605 174.700 0.014 0.000 1.039 45 T CA 1.557 63.666 62.100 0.015 0.000 1.153 45 T CB -0.415 68.459 68.868 0.010 0.000 0.863 45 T HN 0.479 nan 8.240 nan 0.000 0.428 46 A N 0.982 123.815 122.820 0.021 0.000 2.259 46 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 46 A C 1.576 179.170 177.584 0.016 0.000 1.178 46 A CA 1.027 53.074 52.037 0.017 0.000 0.734 46 A CB -0.562 18.450 19.000 0.020 0.000 0.774 46 A HN 0.599 nan 8.150 nan 0.000 0.481 47 N N -1.775 116.936 118.700 0.019 0.000 2.194 47 N HA 0.344 5.084 4.740 -0.000 0.000 0.231 47 N C 1.308 176.828 175.510 0.017 0.000 1.247 47 N CA 0.439 53.500 53.050 0.017 0.000 0.884 47 N CB 0.482 38.981 38.487 0.020 0.000 1.146 47 N HN 0.300 nan 8.380 nan 0.000 0.516 48 A N 0.605 123.434 122.820 0.015 0.000 1.892 48 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 48 A C 2.187 179.777 177.584 0.011 0.000 1.188 48 A CA 2.250 54.295 52.037 0.013 0.000 0.631 48 A CB -0.685 18.313 19.000 -0.004 0.000 0.822 48 A HN 0.388 nan 8.150 nan 0.000 0.447 49 S N -1.426 114.279 115.700 0.007 0.000 2.436 49 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 49 S C 1.792 176.397 174.600 0.008 0.000 1.014 49 S CA 1.481 59.685 58.200 0.008 0.000 0.950 49 S CB -0.813 62.391 63.200 0.007 0.000 0.784 49 S HN 0.508 nan 8.310 nan 0.000 0.504 50 T N 2.786 117.344 114.554 0.007 0.000 2.701 50 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 50 T C 1.962 176.662 174.700 0.000 0.000 1.040 50 T CA 1.404 63.507 62.100 0.004 0.000 1.147 50 T CB -0.631 68.239 68.868 0.003 0.000 0.865 50 T HN 0.251 nan 8.240 nan 0.000 0.426 51 V N 1.475 121.393 119.914 0.006 0.000 2.250 51 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 51 V C 2.641 178.736 176.094 0.002 0.000 1.060 51 V CA 1.763 64.067 62.300 0.006 0.000 1.030 51 V CB -0.907 30.936 31.823 0.033 0.000 0.643 51 V HN 0.316 nan 8.190 nan 0.000 0.445 52 V N 0.710 120.630 119.914 0.010 0.000 2.237 52 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 52 V C 2.731 178.816 176.094 -0.015 0.000 1.046 52 V CA 2.422 64.725 62.300 0.005 0.000 1.007 52 V CB -0.987 30.846 31.823 0.016 0.000 0.638 52 V HN 0.768 nan 8.190 nan 0.000 0.445 53 S N 0.855 116.553 115.700 -0.004 0.000 2.348 53 S HA -0.261 4.209 4.470 -0.000 0.000 0.221 53 S C 1.868 176.454 174.600 -0.024 0.000 1.033 53 S CA 1.788 59.987 58.200 -0.000 0.000 1.010 53 S CB -0.817 62.392 63.200 0.015 0.000 0.891 53 S HN 0.573 nan 8.310 nan 0.000 0.442 54 N N 3.018 121.703 118.700 -0.025 0.000 2.036 54 N HA -0.063 4.677 4.740 -0.000 0.000 0.195 54 N C 2.062 177.526 175.510 -0.076 0.000 1.037 54 N CA 1.829 54.855 53.050 -0.039 0.000 0.855 54 N CB -1.233 37.236 38.487 -0.031 0.000 1.033 54 N HN 0.654 nan 8.380 nan 0.000 0.423 55 A N 0.769 123.539 122.820 -0.084 0.000 1.908 55 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 55 A C 2.370 179.821 177.584 -0.222 0.000 1.181 55 A CA 2.127 54.092 52.037 -0.119 0.000 0.627 55 A CB -0.871 18.077 19.000 -0.086 0.000 0.818 55 A HN 0.357 nan 8.150 nan 0.000 0.445 56 A N -0.409 122.260 122.820 -0.251 0.000 1.898 56 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 56 A C 2.236 179.409 177.584 -0.686 0.000 1.181 56 A CA 1.714 53.436 52.037 -0.525 0.000 0.620 56 A CB -0.503 18.339 19.000 -0.263 0.000 0.819 56 A HN 0.561 nan 8.150 nan 0.000 0.442 57 R N -0.315 120.039 120.500 -0.244 0.000 2.080 57 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 57 R C 2.332 178.564 176.300 -0.113 0.000 1.137 57 R CA 1.699 57.751 56.100 -0.081 0.000 0.943 57 R CB -0.488 29.814 30.300 0.003 0.000 0.846 57 R HN 0.425 nan 8.270 nan 0.000 0.431 58 A N 1.096 123.839 122.820 -0.128 0.000 1.908 58 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 58 A C 2.082 179.594 177.584 -0.119 0.000 1.181 58 A CA 1.573 53.555 52.037 -0.093 0.000 0.627 58 A CB -0.741 18.210 19.000 -0.082 0.000 0.818 58 A HN 0.436 nan 8.150 nan 0.000 0.445 59 L N -1.360 119.716 121.223 -0.245 0.000 2.042 59 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 59 L C 2.089 178.897 176.870 -0.104 0.000 1.076 59 L CA 2.046 56.745 54.840 -0.235 0.000 0.749 59 L CB -0.717 41.117 42.059 -0.374 0.000 0.893 59 L HN 0.326 nan 8.230 nan 0.000 0.432 60 F N 0.007 119.957 119.950 0.000 0.000 2.206 60 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 60 F C 2.571 178.373 175.800 0.002 0.000 1.090 60 F CA 0.626 58.628 58.000 0.003 0.000 1.323 60 F CB -1.719 37.286 39.000 0.008 0.000 1.028 60 F HN 0.187 nan 8.300 nan 0.000 0.492 61 A N -0.188 122.722 122.820 0.150 0.000 1.933 61 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 61 A C 2.172 179.791 177.584 0.058 0.000 1.175 61 A CA 1.864 53.952 52.037 0.085 0.000 0.628 61 A CB -0.845 18.184 19.000 0.047 0.000 0.814 61 A HN 0.405 nan 8.150 nan 0.000 0.444 62 E N -0.913 119.311 120.200 0.040 0.000 2.285 62 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 62 E C 0.481 177.103 176.600 0.035 0.000 0.997 62 E CA 0.593 57.007 56.400 0.022 0.000 0.845 62 E CB 0.067 29.765 29.700 -0.004 0.000 0.782 62 E HN 0.669 nan 8.360 nan 0.000 0.491 63 Q N -0.632 119.208 119.800 0.068 0.000 3.394 63 Q HA 0.146 4.486 4.340 -0.000 0.000 0.285 63 Q C -2.261 173.792 176.000 0.087 0.000 0.866 63 Q CA -1.368 54.477 55.803 0.070 0.000 0.844 63 Q CB 1.611 30.393 28.738 0.073 0.000 1.472 63 Q HN 0.141 nan 8.270 nan 0.000 0.401 64 P HA -0.233 nan 4.420 nan 0.000 0.222 64 P C 1.435 178.748 177.300 0.022 0.000 1.147 64 P CA 1.095 64.225 63.100 0.049 0.000 0.790 64 P CB 0.252 31.968 31.700 0.027 0.000 0.780 65 Q N 0.215 120.026 119.800 0.018 0.000 2.226 65 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 65 Q C 1.906 177.905 176.000 -0.001 0.000 0.975 65 Q CA 1.425 57.226 55.803 -0.002 0.000 0.866 65 Q CB -1.518 27.219 28.738 -0.002 0.000 0.915 65 Q HN 0.299 nan 8.270 nan 0.000 0.440 66 L N 0.832 122.072 121.223 0.028 0.000 2.127 66 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 66 L C 2.463 179.309 176.870 -0.040 0.000 1.089 66 L CA 1.591 56.447 54.840 0.027 0.000 0.757 66 L CB -0.409 41.726 42.059 0.125 0.000 0.899 66 L HN 0.347 nan 8.230 nan 0.000 0.434 67 I N -4.200 116.326 120.570 -0.074 0.000 4.181 67 I HA 0.356 4.526 4.170 -0.000 0.000 0.331 67 I C 1.169 177.272 176.117 -0.023 0.000 1.312 67 I CA -0.477 60.759 61.300 -0.106 0.000 1.146 67 I CB -0.078 37.764 38.000 -0.263 0.000 1.074 67 I HN -0.070 nan 8.210 nan 0.000 0.402 68 A N 2.993 125.776 122.820 -0.062 0.000 2.531 68 A HA 0.305 4.625 4.320 -0.000 0.000 0.236 68 A C -2.213 175.192 177.584 -0.299 0.000 1.062 68 A CA -0.672 51.288 52.037 -0.128 0.000 0.760 68 A CB -0.897 18.041 19.000 -0.102 0.000 0.995 68 A HN 0.154 nan 8.150 nan 0.000 0.501 69 P HA 0.163 nan 4.420 nan 0.000 0.263 69 P C 1.138 178.100 177.300 -0.565 0.000 1.175 69 P CA 2.052 64.411 63.100 -1.234 0.000 0.761 69 P CB 0.447 31.631 31.700 -0.860 0.000 0.794 70 G N 1.671 110.220 108.800 -0.419 0.000 2.258 70 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.233 70 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.233 70 G C 0.619 175.496 174.900 -0.039 0.000 1.006 70 G CA -0.166 44.855 45.100 -0.131 0.000 0.620 70 G HN 0.891 nan 8.290 nan 0.000 0.511 71 G N -0.400 108.378 108.800 -0.037 0.000 2.572 71 G HA2 0.425 4.385 3.960 -0.000 0.000 0.261 71 G HA3 0.425 4.385 3.960 -0.000 0.000 0.261 71 G C 0.789 175.721 174.900 0.054 0.000 1.197 71 G CA 0.490 45.595 45.100 0.008 0.000 0.870 71 G HN 0.298 nan 8.290 nan 0.000 0.548 72 N N 0.368 119.086 118.700 0.031 0.000 2.443 72 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 72 N C 1.687 177.212 175.510 0.025 0.000 1.037 72 N CA 0.831 53.899 53.050 0.030 0.000 0.896 72 N CB 0.047 38.540 38.487 0.010 0.000 0.959 72 N HN 0.445 nan 8.380 nan 0.000 0.442 73 A N -0.393 122.430 122.820 0.006 0.000 2.500 73 A HA 0.102 4.422 4.320 -0.000 0.000 0.267 73 A C -0.134 177.412 177.584 -0.063 0.000 1.290 73 A CA -0.530 51.474 52.037 -0.054 0.000 0.928 73 A CB -0.183 18.727 19.000 -0.149 0.000 1.066 73 A HN 0.399 nan 8.150 nan 0.000 0.516 74 Y N 0.624 120.859 120.300 -0.109 0.000 2.354 74 Y HA 0.498 5.048 4.550 -0.000 0.000 0.322 74 Y C 0.212 176.070 175.900 -0.069 0.000 1.253 74 Y CA -0.512 57.528 58.100 -0.101 0.000 1.272 74 Y CB 0.824 39.238 38.460 -0.076 0.000 1.255 74 Y HN 1.077 nan 8.280 nan 0.000 0.500 75 A N 2.525 124.757 122.820 -0.981 0.000 2.435 75 A HA -0.121 4.199 4.320 -0.000 0.000 0.686 75 A C 0.861 178.250 177.584 -0.324 0.000 0.138 75 A CA 0.288 51.929 52.037 -0.659 0.000 0.025 75 A CB -1.918 16.855 19.000 -0.378 0.000 3.974 75 A HN 1.025 nan 8.150 nan 0.000 0.548 76 S N 0.877 116.428 115.700 -0.248 0.000 2.372 76 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 76 S C 1.600 176.142 174.600 -0.096 0.000 1.044 76 S CA 2.245 60.360 58.200 -0.141 0.000 1.050 76 S CB -0.403 62.734 63.200 -0.105 0.000 0.901 76 S HN 1.135 nan 8.310 nan 0.000 0.447 77 D N 0.598 120.946 120.400 -0.088 0.000 2.154 77 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 77 D C 2.229 178.507 176.300 -0.037 0.000 1.003 77 D CA 1.522 55.491 54.000 -0.051 0.000 0.849 77 D CB 0.039 40.810 40.800 -0.048 0.000 0.942 77 D HN 0.279 nan 8.370 nan 0.000 0.446 78 R N -1.011 119.455 120.500 -0.056 0.000 2.075 78 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 78 R C 2.306 178.594 176.300 -0.019 0.000 1.114 78 R CA 1.023 57.108 56.100 -0.026 0.000 0.972 78 R CB -0.437 29.848 30.300 -0.025 0.000 0.869 78 R HN 0.302 nan 8.270 nan 0.000 0.437 79 M N 1.361 120.926 119.600 -0.058 0.000 2.073 79 M HA -0.174 4.306 4.480 -0.000 0.000 0.258 79 M C 2.170 178.482 176.300 0.019 0.000 1.070 79 M CA 2.043 57.316 55.300 -0.045 0.000 1.103 79 M CB -0.462 32.083 32.600 -0.093 0.000 1.321 79 M HN 0.138 nan 8.290 nan 0.000 0.405 80 A N -0.253 122.569 122.820 0.004 0.000 1.883 80 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 80 A C 2.422 180.030 177.584 0.039 0.000 1.186 80 A CA 2.429 54.479 52.037 0.021 0.000 0.624 80 A CB -1.628 17.375 19.000 0.005 0.000 0.822 80 A HN 0.718 nan 8.150 nan 0.000 0.444 81 A N -1.172 121.669 122.820 0.035 0.000 1.948 81 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 81 A C 2.413 180.046 177.584 0.082 0.000 1.177 81 A CA 1.940 54.010 52.037 0.055 0.000 0.636 81 A CB -1.397 17.635 19.000 0.053 0.000 0.815 81 A HN 0.839 nan 8.150 nan 0.000 0.449 82 C N -0.672 118.681 119.300 0.089 0.000 2.489 82 C HA 0.052 4.512 4.460 -0.000 0.000 0.279 82 C C 2.607 177.673 174.990 0.126 0.000 1.266 82 C CA 1.006 60.096 59.018 0.120 0.000 1.707 82 C CB -1.512 26.324 27.740 0.159 0.000 2.059 82 C HN 0.593 nan 8.230 nan 0.000 0.481 83 L N 0.734 122.035 121.223 0.130 0.000 2.043 83 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 83 L C 3.047 179.961 176.870 0.075 0.000 1.075 83 L CA 1.930 56.831 54.840 0.103 0.000 0.752 83 L CB -0.949 41.169 42.059 0.098 0.000 0.891 83 L HN 0.412 nan 8.230 nan 0.000 0.432 84 R N 0.325 120.868 120.500 0.070 0.000 2.103 84 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 84 R C 1.759 178.103 176.300 0.072 0.000 1.142 84 R CA 2.270 58.406 56.100 0.060 0.000 0.960 84 R CB -0.243 30.090 30.300 0.056 0.000 0.858 84 R HN 0.383 nan 8.270 nan 0.000 0.439 85 D N -0.282 120.178 120.400 0.099 0.000 2.123 85 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 85 D C 2.010 178.375 176.300 0.109 0.000 0.976 85 D CA 0.909 54.984 54.000 0.125 0.000 0.831 85 D CB -0.087 40.831 40.800 0.196 0.000 0.974 85 D HN 0.130 nan 8.370 nan 0.000 0.469 86 M N 0.465 120.119 119.600 0.091 0.000 2.073 86 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 86 M C 2.176 178.512 176.300 0.059 0.000 1.070 86 M CA 1.406 56.749 55.300 0.071 0.000 1.103 86 M CB -0.976 31.652 32.600 0.047 0.000 1.321 86 M HN 0.152 nan 8.290 nan 0.000 0.405 87 E N 0.493 120.718 120.200 0.042 0.000 2.051 87 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 87 E C 2.054 178.647 176.600 -0.012 0.000 0.991 87 E CA 1.211 57.618 56.400 0.012 0.000 0.799 87 E CB -0.055 29.649 29.700 0.007 0.000 0.748 87 E HN 0.446 nan 8.360 nan 0.000 0.449 88 I N 0.879 121.462 120.570 0.021 0.000 2.118 88 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 88 I C 2.443 178.612 176.117 0.086 0.000 1.070 88 I CA 1.285 62.614 61.300 0.049 0.000 1.327 88 I CB -0.298 37.779 38.000 0.129 0.000 1.034 88 I HN 0.214 nan 8.210 nan 0.000 0.405 89 I N 0.032 120.657 120.570 0.091 0.000 2.185 89 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 89 I C 2.489 178.592 176.117 -0.022 0.000 1.088 89 I CA 1.461 62.803 61.300 0.070 0.000 1.347 89 I CB -0.391 37.656 38.000 0.080 0.000 1.041 89 I HN 0.280 nan 8.210 nan 0.000 0.415 90 L N 0.771 121.974 121.223 -0.032 0.000 2.093 90 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 90 L C 2.619 179.363 176.870 -0.210 0.000 1.085 90 L CA 1.605 56.398 54.840 -0.079 0.000 0.755 90 L CB -0.564 41.509 42.059 0.023 0.000 0.904 90 L HN 0.074 nan 8.230 nan 0.000 0.435 91 R N -1.775 118.555 120.500 -0.282 0.000 2.073 91 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 91 R C 2.251 177.996 176.300 -0.924 0.000 1.134 91 R CA 2.115 57.864 56.100 -0.586 0.000 0.952 91 R CB -0.536 29.377 30.300 -0.645 0.000 0.850 91 R HN 0.406 nan 8.270 nan 0.000 0.433 92 Y N -0.169 119.807 120.300 -0.539 0.000 2.293 92 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 92 Y C 2.257 177.959 175.900 -0.331 0.000 1.137 92 Y CA 1.052 58.890 58.100 -0.436 0.000 1.202 92 Y CB -0.188 38.142 38.460 -0.215 0.000 0.990 92 Y HN -0.100 nan 8.280 nan 0.000 0.537 93 V N -0.235 119.544 119.914 -0.225 0.000 2.343 93 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 93 V C 2.524 178.473 176.094 -0.242 0.000 1.051 93 V CA 2.426 64.530 62.300 -0.326 0.000 1.036 93 V CB -1.319 30.091 31.823 -0.689 0.000 0.654 93 V HN 0.633 nan 8.190 nan 0.000 0.451 94 T N -2.257 112.164 114.554 -0.223 0.000 2.867 94 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 94 T C 1.855 176.582 174.700 0.045 0.000 1.057 94 T CA 1.508 63.559 62.100 -0.081 0.000 1.136 94 T CB -0.493 68.328 68.868 -0.077 0.000 0.874 94 T HN 0.392 nan 8.240 nan 0.000 0.466 95 Y N 2.296 122.528 120.300 -0.112 0.000 2.145 95 Y HA 0.208 4.758 4.550 -0.000 0.000 0.286 95 Y C 3.185 179.060 175.900 -0.041 0.000 1.145 95 Y CA -0.021 58.033 58.100 -0.077 0.000 1.148 95 Y CB -1.582 36.820 38.460 -0.096 0.000 0.981 95 Y HN 0.362 nan 8.280 nan 0.000 0.507 96 A N 0.051 122.846 122.820 -0.041 0.000 1.873 96 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 96 A C 2.566 179.924 177.584 -0.377 0.000 1.193 96 A CA 2.481 54.270 52.037 -0.414 0.000 0.629 96 A CB -1.320 17.105 19.000 -0.959 0.000 0.826 96 A HN 0.234 nan 8.150 nan 0.000 0.447 97 V N -1.266 118.554 119.914 -0.156 0.000 2.282 97 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 97 V C 2.321 178.512 176.094 0.162 0.000 1.057 97 V CA 2.407 64.804 62.300 0.163 0.000 1.032 97 V CB -0.977 30.969 31.823 0.205 0.000 0.645 97 V HN 0.648 nan 8.190 nan 0.000 0.447 98 F N 1.085 121.054 119.950 0.031 0.000 2.171 98 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 98 F C 2.141 177.957 175.800 0.028 0.000 1.090 98 F CA 1.612 59.636 58.000 0.040 0.000 1.293 98 F CB -0.234 38.796 39.000 0.050 0.000 1.013 98 F HN 0.081 nan 8.300 nan 0.000 0.486 99 A N -0.322 122.594 122.820 0.159 0.000 2.081 99 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 99 A C 1.746 179.322 177.584 -0.013 0.000 1.158 99 A CA 0.689 52.770 52.037 0.072 0.000 0.724 99 A CB -1.159 17.924 19.000 0.139 0.000 0.826 99 A HN 0.939 nan 8.150 nan 0.000 0.463 100 G N -0.569 108.238 108.800 0.011 0.000 2.272 100 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.280 100 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.280 100 G C -0.328 174.620 174.900 0.079 0.000 1.067 100 G CA 0.669 45.796 45.100 0.045 0.000 0.902 100 G HN 0.863 nan 8.290 nan 0.000 0.500 101 D N -2.210 118.236 120.400 0.075 0.000 2.787 101 D HA 0.602 5.242 4.640 -0.000 0.000 0.215 101 D C 0.774 177.085 176.300 0.019 0.000 1.246 101 D CA 0.423 54.488 54.000 0.108 0.000 0.798 101 D CB 0.329 41.198 40.800 0.115 0.000 1.649 101 D HN 0.605 nan 8.370 nan 0.000 0.507 102 A N 1.980 124.871 122.820 0.118 0.000 2.209 102 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 102 A C 1.939 179.539 177.584 0.027 0.000 1.158 102 A CA 1.496 53.557 52.037 0.040 0.000 0.742 102 A CB -0.627 18.511 19.000 0.229 0.000 0.790 102 A HN 0.588 nan 8.150 nan 0.000 0.472 103 S N 0.806 116.551 115.700 0.074 0.000 2.353 103 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 103 S C 2.151 176.753 174.600 0.003 0.000 1.035 103 S CA 1.386 59.620 58.200 0.056 0.000 1.025 103 S CB -1.004 62.252 63.200 0.094 0.000 0.902 103 S HN 0.990 nan 8.310 nan 0.000 0.440 104 A N 2.093 124.925 122.820 0.021 0.000 1.940 104 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 104 A C 2.290 179.906 177.584 0.054 0.000 1.190 104 A CA 2.022 54.103 52.037 0.073 0.000 0.647 104 A CB -1.018 18.083 19.000 0.169 0.000 0.821 104 A HN 0.590 nan 8.150 nan 0.000 0.457 105 L N -0.641 120.595 121.223 0.023 0.000 2.023 105 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 105 L C 2.229 179.038 176.870 -0.102 0.000 1.073 105 L CA 2.370 57.183 54.840 -0.045 0.000 0.745 105 L CB -0.682 41.347 42.059 -0.050 0.000 0.900 105 L HN 0.344 nan 8.230 nan 0.000 0.435 106 E N 0.267 120.438 120.200 -0.048 0.000 2.058 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 106 E C 1.900 178.453 176.600 -0.080 0.000 0.997 106 E CA 1.663 58.037 56.400 -0.043 0.000 0.801 106 E CB -0.373 29.329 29.700 0.004 0.000 0.746 106 E HN 0.614 nan 8.360 nan 0.000 0.450 107 D N -0.007 120.343 120.400 -0.084 0.000 2.120 107 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 107 D C 1.782 177.996 176.300 -0.144 0.000 0.972 107 D CA 0.846 54.788 54.000 -0.096 0.000 0.837 107 D CB -0.157 40.590 40.800 -0.088 0.000 0.989 107 D HN 0.105 nan 8.370 nan 0.000 0.469 108 R N -0.784 119.590 120.500 -0.211 0.000 2.334 108 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 108 R C 1.215 177.200 176.300 -0.525 0.000 0.905 108 R CA 0.033 55.957 56.100 -0.293 0.000 1.064 108 R CB 0.590 30.774 30.300 -0.193 0.000 1.046 108 R HN 0.218 nan 8.270 nan 0.000 0.508 109 C N -1.291 117.704 119.300 -0.509 0.000 3.209 109 C HA 0.263 4.723 4.460 -0.000 0.000 0.503 109 C C 1.877 176.705 174.990 -0.271 0.000 1.288 109 C CA -0.220 58.482 59.018 -0.526 0.000 2.491 109 C CB -0.219 27.010 27.740 -0.851 0.000 3.186 109 C HN 0.321 nan 8.230 nan 0.000 0.484 110 L N 1.847 122.951 121.223 -0.198 0.000 2.209 110 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 110 L C 0.644 177.452 176.870 -0.103 0.000 1.094 110 L CA 0.798 55.568 54.840 -0.117 0.000 0.790 110 L CB -0.777 41.243 42.059 -0.065 0.000 0.932 110 L HN 0.464 nan 8.230 nan 0.000 0.447 111 N N 0.982 119.619 118.700 -0.104 0.000 2.427 111 N HA 0.130 4.870 4.740 -0.000 0.000 0.269 111 N C 0.953 176.411 175.510 -0.087 0.000 1.235 111 N CA 1.115 54.118 53.050 -0.079 0.000 0.934 111 N CB 0.656 39.101 38.487 -0.070 0.000 1.121 111 N HN 0.342 nan 8.380 nan 0.000 0.480 112 G N 2.740 111.497 108.800 -0.072 0.000 2.205 112 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 112 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 112 G C 0.769 175.600 174.900 -0.115 0.000 0.980 112 G CA 0.438 45.492 45.100 -0.076 0.000 0.632 112 G HN 0.592 nan 8.290 nan 0.000 0.533 113 L N 1.297 122.431 121.223 -0.149 0.000 1.989 113 L HA 0.088 4.428 4.340 -0.000 0.000 0.211 113 L C 2.771 179.505 176.870 -0.226 0.000 1.071 113 L CA 3.163 57.849 54.840 -0.257 0.000 0.749 113 L CB -0.742 41.163 42.059 -0.257 0.000 0.890 113 L HN 0.479 nan 8.230 nan 0.000 0.431 114 R N -0.350 120.101 120.500 -0.081 0.000 2.113 114 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 114 R C 2.011 178.319 176.300 0.013 0.000 1.142 114 R CA 2.054 58.161 56.100 0.012 0.000 0.953 114 R CB -0.415 29.903 30.300 0.030 0.000 0.860 114 R HN 0.643 nan 8.270 nan 0.000 0.438 115 E N -0.229 119.958 120.200 -0.021 0.000 2.106 115 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 115 E C 1.867 178.457 176.600 -0.016 0.000 0.984 115 E CA 1.633 58.028 56.400 -0.009 0.000 0.806 115 E CB -0.703 28.989 29.700 -0.014 0.000 0.750 115 E HN 0.352 nan 8.360 nan 0.000 0.458 116 T N 1.282 115.790 114.554 -0.077 0.000 2.674 116 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 116 T C 1.680 176.384 174.700 0.007 0.000 1.039 116 T CA 1.543 63.593 62.100 -0.084 0.000 1.150 116 T CB -0.489 68.260 68.868 -0.199 0.000 0.864 116 T HN 0.113 nan 8.240 nan 0.000 0.427 117 Y N 1.491 121.796 120.300 0.009 0.000 2.114 117 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 117 Y C 3.088 178.997 175.900 0.014 0.000 1.165 117 Y CA 0.475 58.584 58.100 0.014 0.000 1.148 117 Y CB -1.308 37.163 38.460 0.018 0.000 0.972 117 Y HN 0.155 nan 8.280 nan 0.000 0.504 118 S N -0.462 115.334 115.700 0.159 0.000 2.365 118 S HA -0.264 4.206 4.470 -0.000 0.000 0.225 118 S C 2.366 177.009 174.600 0.071 0.000 1.039 118 S CA 1.372 59.629 58.200 0.094 0.000 1.033 118 S CB -0.666 62.572 63.200 0.063 0.000 0.887 118 S HN 0.500 nan 8.310 nan 0.000 0.447 119 A N 0.797 123.653 122.820 0.059 0.000 1.917 119 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 119 A C 2.140 179.756 177.584 0.053 0.000 1.182 119 A CA 1.629 53.693 52.037 0.044 0.000 0.633 119 A CB -0.694 18.324 19.000 0.030 0.000 0.819 119 A HN 0.569 nan 8.150 nan 0.000 0.448 120 L N -1.940 119.331 121.223 0.079 0.000 2.270 120 L HA 0.184 4.524 4.340 -0.000 0.000 0.210 120 L C 1.741 178.653 176.870 0.069 0.000 1.104 120 L CA 0.691 55.579 54.840 0.080 0.000 0.804 120 L CB -0.180 41.952 42.059 0.122 0.000 0.937 120 L HN 0.610 nan 8.230 nan 0.000 0.450 121 G N 0.154 108.998 108.800 0.073 0.000 2.132 121 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.228 121 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.228 121 G C 0.210 175.130 174.900 0.033 0.000 1.000 121 G CA 0.141 45.270 45.100 0.049 0.000 0.693 121 G HN 0.230 nan 8.290 nan 0.000 0.515 122 T N 2.781 117.360 114.554 0.041 0.000 2.851 122 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 122 T C -1.860 172.773 174.700 -0.112 0.000 0.977 122 T CA -0.444 61.614 62.100 -0.070 0.000 1.126 122 T CB 1.752 70.514 68.868 -0.177 0.000 0.916 122 T HN 0.206 nan 8.240 nan 0.000 0.529 123 P HA 0.193 nan 4.420 nan 0.000 0.273 123 P C 1.206 178.422 177.300 -0.140 0.000 1.428 123 P CA -0.244 62.805 63.100 -0.085 0.000 0.995 123 P CB 0.436 32.108 31.700 -0.045 0.000 1.286 124 G N 3.958 112.697 108.800 -0.101 0.000 2.505 124 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 124 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 124 G C 1.615 176.497 174.900 -0.031 0.000 1.145 124 G CA 1.264 46.327 45.100 -0.061 0.000 0.761 124 G HN 0.521 nan 8.290 nan 0.000 0.571 125 S N 0.426 116.119 115.700 -0.012 0.000 2.383 125 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 125 S C 2.430 177.022 174.600 -0.013 0.000 1.030 125 S CA 1.811 60.011 58.200 0.000 0.000 1.002 125 S CB -0.458 62.744 63.200 0.004 0.000 0.829 125 S HN 0.277 nan 8.310 nan 0.000 0.467 126 S N 1.672 117.353 115.700 -0.032 0.000 2.356 126 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 126 S C 2.026 176.601 174.600 -0.042 0.000 1.032 126 S CA 1.274 59.455 58.200 -0.031 0.000 1.005 126 S CB -0.753 62.432 63.200 -0.026 0.000 0.867 126 S HN 0.450 nan 8.310 nan 0.000 0.449 127 V N 2.449 122.315 119.914 -0.080 0.000 2.282 127 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 127 V C 2.693 178.793 176.094 0.010 0.000 1.057 127 V CA 1.860 64.127 62.300 -0.055 0.000 1.032 127 V CB -1.424 30.336 31.823 -0.106 0.000 0.645 127 V HN 0.558 nan 8.190 nan 0.000 0.447 128 A N -0.322 122.511 122.820 0.021 0.000 1.917 128 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 128 A C 2.420 180.018 177.584 0.024 0.000 1.182 128 A CA 2.350 54.411 52.037 0.041 0.000 0.633 128 A CB -0.795 18.229 19.000 0.040 0.000 0.819 128 A HN 0.350 nan 8.150 nan 0.000 0.448 129 V N -0.127 119.787 119.914 0.000 0.000 2.295 129 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 129 V C 2.851 178.928 176.094 -0.028 0.000 1.049 129 V CA 2.004 64.295 62.300 -0.015 0.000 1.024 129 V CB -1.565 30.244 31.823 -0.023 0.000 0.648 129 V HN 0.636 nan 8.190 nan 0.000 0.447 130 G N 0.018 108.795 108.800 -0.038 0.000 2.553 130 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 130 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 130 G C 1.697 176.595 174.900 -0.003 0.000 1.195 130 G CA 1.491 46.561 45.100 -0.050 0.000 0.779 130 G HN 0.363 nan 8.290 nan 0.000 0.577 131 V N 1.820 121.764 119.914 0.050 0.000 2.252 131 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 131 V C 3.201 179.349 176.094 0.090 0.000 1.056 131 V CA 2.303 64.680 62.300 0.128 0.000 1.022 131 V CB -1.340 30.580 31.823 0.161 0.000 0.641 131 V HN 0.497 nan 8.190 nan 0.000 0.445 132 G N -0.282 108.537 108.800 0.031 0.000 2.529 132 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 132 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 132 G C 1.643 176.483 174.900 -0.100 0.000 1.177 132 G CA 1.366 46.447 45.100 -0.033 0.000 0.773 132 G HN 0.510 nan 8.290 nan 0.000 0.573 133 K N -0.515 119.837 120.400 -0.080 0.000 2.057 133 K HA 0.060 4.380 4.320 -0.000 0.000 0.207 133 K C 2.698 179.219 176.600 -0.131 0.000 1.049 133 K CA 1.239 57.467 56.287 -0.099 0.000 0.931 133 K CB -0.222 32.226 32.500 -0.086 0.000 0.714 133 K HN 0.299 nan 8.250 nan 0.000 0.440 134 M N 0.902 120.436 119.600 -0.111 0.000 2.159 134 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 134 M C 2.296 178.338 176.300 -0.429 0.000 1.063 134 M CA 1.425 56.654 55.300 -0.117 0.000 1.110 134 M CB -0.103 32.550 32.600 0.087 0.000 1.374 134 M HN 0.038 nan 8.290 nan 0.000 0.411 135 K N 0.646 120.627 120.400 -0.698 0.000 2.044 135 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 135 K C 1.662 177.895 176.600 -0.612 0.000 1.049 135 K CA 1.811 57.366 56.287 -1.220 0.000 0.927 135 K CB -0.114 31.971 32.500 -0.692 0.000 0.713 135 K HN 0.424 nan 8.250 nan 0.000 0.443 136 E N -0.498 119.502 120.200 -0.334 0.000 2.072 136 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 136 E C 1.890 178.393 176.600 -0.163 0.000 0.985 136 E CA 0.977 57.257 56.400 -0.201 0.000 0.801 136 E CB -0.044 29.576 29.700 -0.134 0.000 0.750 136 E HN 0.425 nan 8.360 nan 0.000 0.452 137 A N 1.225 123.950 122.820 -0.159 0.000 1.929 137 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 137 A C 2.318 179.852 177.584 -0.085 0.000 1.176 137 A CA 1.403 53.381 52.037 -0.099 0.000 0.628 137 A CB -0.466 18.489 19.000 -0.075 0.000 0.816 137 A HN 0.291 nan 8.150 nan 0.000 0.444 138 A N 0.115 122.856 122.820 -0.131 0.000 1.845 138 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 138 A C 2.166 179.730 177.584 -0.034 0.000 1.195 138 A CA 1.553 53.561 52.037 -0.049 0.000 0.616 138 A CB -0.800 18.181 19.000 -0.032 0.000 0.832 138 A HN 0.454 nan 8.150 nan 0.000 0.443 139 L N -0.791 120.373 121.223 -0.099 0.000 2.043 139 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 139 L C 3.095 179.947 176.870 -0.031 0.000 1.075 139 L CA 1.299 56.108 54.840 -0.051 0.000 0.752 139 L CB -0.570 41.438 42.059 -0.086 0.000 0.891 139 L HN 0.487 nan 8.230 nan 0.000 0.432 140 A N -0.182 122.611 122.820 -0.045 0.000 1.969 140 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 140 A C 2.181 179.758 177.584 -0.013 0.000 1.169 140 A CA 1.359 53.379 52.037 -0.029 0.000 0.635 140 A CB -0.546 18.433 19.000 -0.035 0.000 0.810 140 A HN 0.371 nan 8.150 nan 0.000 0.445 141 I N -0.299 120.267 120.570 -0.008 0.000 2.252 141 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 141 I C 2.523 178.652 176.117 0.019 0.000 1.102 141 I CA 1.393 62.697 61.300 0.008 0.000 1.385 141 I CB -0.070 37.939 38.000 0.015 0.000 1.064 141 I HN 0.321 nan 8.210 nan 0.000 0.414 142 V N 0.015 119.946 119.914 0.027 0.000 2.548 142 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 142 V C 1.818 177.927 176.094 0.025 0.000 1.055 142 V CA 1.839 64.160 62.300 0.037 0.000 1.065 142 V CB -0.632 31.226 31.823 0.057 0.000 0.681 142 V HN 0.407 nan 8.190 nan 0.000 0.462 143 N N 0.858 119.567 118.700 0.014 0.000 2.494 143 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 143 N C 0.438 175.951 175.510 0.006 0.000 1.076 143 N CA 0.836 53.891 53.050 0.008 0.000 0.908 143 N CB -0.464 38.023 38.487 0.001 0.000 0.967 143 N HN 0.710 nan 8.380 nan 0.000 0.449 144 D N 1.652 122.055 120.400 0.006 0.000 2.434 144 D HA 0.023 4.663 4.640 -0.000 0.000 0.252 144 D C -1.542 174.763 176.300 0.007 0.000 1.185 144 D CA -1.296 52.706 54.000 0.005 0.000 0.886 144 D CB 1.167 41.969 40.800 0.005 0.000 1.148 144 D HN 0.055 nan 8.370 nan 0.000 0.483 145 P HA 0.094 nan 4.420 nan 0.000 0.229 145 P C -0.263 177.041 177.300 0.007 0.000 1.160 145 P CA 0.143 63.247 63.100 0.006 0.000 0.777 145 P CB 0.090 31.792 31.700 0.004 0.000 0.814 146 A N 0.577 123.401 122.820 0.006 0.000 2.540 146 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 146 A C 1.530 179.120 177.584 0.009 0.000 1.061 146 A CA 0.612 52.653 52.037 0.007 0.000 0.758 146 A CB -1.240 17.764 19.000 0.006 0.000 0.991 146 A HN 0.365 nan 8.150 nan 0.000 0.502 147 G N 0.756 109.561 108.800 0.009 0.000 2.283 147 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 147 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 147 G C -0.044 174.863 174.900 0.012 0.000 1.029 147 G CA 0.899 46.005 45.100 0.010 0.000 0.840 147 G HN 1.221 nan 8.290 nan 0.000 0.505 148 I N -1.021 119.556 120.570 0.012 0.000 2.994 148 I HA 0.460 4.630 4.170 -0.000 0.000 0.306 148 I C 0.301 176.425 176.117 0.012 0.000 1.195 148 I CA -0.900 60.408 61.300 0.014 0.000 1.001 148 I CB 1.870 39.879 38.000 0.016 0.000 1.244 148 I HN 0.001 nan 8.210 nan 0.000 0.437 149 T N 5.762 120.323 114.554 0.012 0.000 2.834 149 T HA 0.238 4.588 4.350 -0.000 0.000 0.298 149 T C -2.349 172.357 174.700 0.010 0.000 0.966 149 T CA -0.467 61.640 62.100 0.011 0.000 1.141 149 T CB 0.134 69.008 68.868 0.011 0.000 0.905 149 T HN 0.283 nan 8.240 nan 0.000 0.535 150 P HA 0.480 nan 4.420 nan 0.000 0.268 150 P C 0.162 177.466 177.300 0.007 0.000 1.205 150 P CA 0.006 63.110 63.100 0.007 0.000 0.771 150 P CB 0.595 32.298 31.700 0.006 0.000 0.858 151 G N 0.787 109.591 108.800 0.007 0.000 2.441 151 G HA2 0.346 4.306 3.960 -0.000 0.000 0.294 151 G HA3 0.346 4.306 3.960 -0.000 0.000 0.294 151 G C -2.019 172.885 174.900 0.006 0.000 1.393 151 G CA -0.648 44.456 45.100 0.007 0.000 0.796 151 G HN 0.487 nan 8.290 nan 0.000 0.494 152 D N -1.110 119.293 120.400 0.005 0.000 2.280 152 D HA 0.494 5.134 4.640 -0.000 0.000 0.243 152 D C 0.589 176.892 176.300 0.006 0.000 1.129 152 D CA -0.292 53.711 54.000 0.004 0.000 0.848 152 D CB 0.878 41.679 40.800 0.001 0.000 1.107 152 D HN 0.342 nan 8.370 nan 0.000 0.471 153 C N 2.870 122.174 119.300 0.007 0.000 2.881 153 C HA 0.122 4.582 4.460 -0.000 0.000 0.290 153 C C 2.213 177.207 174.990 0.007 0.000 1.362 153 C CA 0.124 59.148 59.018 0.010 0.000 1.757 153 C CB -1.537 26.213 27.740 0.016 0.000 2.265 153 C HN 0.798 nan 8.230 nan 0.000 0.600 154 S N 1.711 117.412 115.700 0.002 0.000 2.383 154 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 154 S C 1.999 176.595 174.600 -0.005 0.000 1.026 154 S CA 1.442 59.641 58.200 -0.002 0.000 0.981 154 S CB -0.283 62.915 63.200 -0.004 0.000 0.818 154 S HN 0.586 nan 8.310 nan 0.000 0.472 155 A N 1.793 124.609 122.820 -0.007 0.000 1.902 155 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 155 A C 2.251 179.826 177.584 -0.015 0.000 1.181 155 A CA 1.524 53.553 52.037 -0.014 0.000 0.623 155 A CB -0.966 18.026 19.000 -0.014 0.000 0.818 155 A HN 0.542 nan 8.150 nan 0.000 0.443 156 L N -0.107 121.115 121.223 -0.002 0.000 2.012 156 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 156 L C 2.722 179.602 176.870 0.016 0.000 1.073 156 L CA 2.270 57.117 54.840 0.011 0.000 0.748 156 L CB -0.743 41.331 42.059 0.026 0.000 0.891 156 L HN 0.349 nan 8.230 nan 0.000 0.431 157 A N -1.807 121.024 122.820 0.018 0.000 1.978 157 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 157 A C 2.529 180.117 177.584 0.006 0.000 1.170 157 A CA 2.025 54.076 52.037 0.023 0.000 0.636 157 A CB -1.044 17.964 19.000 0.014 0.000 0.810 157 A HN 0.545 nan 8.150 nan 0.000 0.448 158 S N -1.010 114.680 115.700 -0.016 0.000 2.368 158 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 158 S C 2.025 176.576 174.600 -0.081 0.000 1.029 158 S CA 1.470 59.648 58.200 -0.037 0.000 0.988 158 S CB -0.309 62.868 63.200 -0.037 0.000 0.838 158 S HN 0.688 nan 8.310 nan 0.000 0.462 159 E N 0.270 120.405 120.200 -0.108 0.000 2.058 159 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 159 E C 1.969 178.360 176.600 -0.349 0.000 0.997 159 E CA 1.575 57.821 56.400 -0.256 0.000 0.801 159 E CB -0.234 29.368 29.700 -0.163 0.000 0.746 159 E HN 0.613 nan 8.360 nan 0.000 0.450 160 I N 0.846 121.382 120.570 -0.056 0.000 2.226 160 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 160 I C 2.594 178.840 176.117 0.216 0.000 1.100 160 I CA 0.959 62.348 61.300 0.148 0.000 1.374 160 I CB -0.356 37.789 38.000 0.241 0.000 1.057 160 I HN 0.161 nan 8.210 nan 0.000 0.413 161 A N 1.113 124.002 122.820 0.116 0.000 1.908 161 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 161 A C 2.467 180.117 177.584 0.110 0.000 1.181 161 A CA 2.034 54.148 52.037 0.130 0.000 0.627 161 A CB -1.539 17.480 19.000 0.032 0.000 0.818 161 A HN 0.464 nan 8.150 nan 0.000 0.445 162 G N -1.229 107.541 108.800 -0.050 0.000 2.476 162 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 162 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 162 G C 1.430 176.320 174.900 -0.016 0.000 1.164 162 G CA 1.363 46.402 45.100 -0.101 0.000 0.768 162 G HN 0.521 nan 8.290 nan 0.000 0.560 163 Y N 0.111 120.451 120.300 0.066 0.000 2.097 163 Y HA -0.007 4.543 4.550 -0.000 0.000 0.282 163 Y C 2.604 178.495 175.900 -0.016 0.000 1.152 163 Y CA 0.603 58.698 58.100 -0.009 0.000 1.136 163 Y CB -1.204 37.207 38.460 -0.082 0.000 0.975 163 Y HN 0.174 nan 8.280 nan 0.000 0.498 164 F N 0.572 120.616 119.950 0.157 0.000 2.095 164 F HA -0.242 4.285 4.527 0.000 0.000 0.298 164 F C 2.218 178.059 175.800 0.068 0.000 1.104 164 F CA 1.863 59.920 58.000 0.095 0.000 1.232 164 F CB -0.637 38.399 39.000 0.061 0.000 0.987 164 F HN 0.036 nan 8.300 nan 0.000 0.475 165 D N -0.064 120.486 120.400 0.249 0.000 2.123 165 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 165 D C 2.372 178.738 176.300 0.111 0.000 0.992 165 D CA 1.356 55.441 54.000 0.141 0.000 0.833 165 D CB -0.411 40.442 40.800 0.089 0.000 0.954 165 D HN 0.370 nan 8.370 nan 0.000 0.455 166 R N 0.983 121.548 120.500 0.109 0.000 2.115 166 R HA 0.099 4.439 4.340 -0.000 0.000 0.226 166 R C 2.152 178.500 176.300 0.081 0.000 1.100 166 R CA 1.229 57.381 56.100 0.087 0.000 0.980 166 R CB -0.506 29.846 30.300 0.088 0.000 0.875 166 R HN 0.040 nan 8.270 nan 0.000 0.445 167 A N 2.082 124.956 122.820 0.089 0.000 1.892 167 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 167 A C 2.606 180.247 177.584 0.095 0.000 1.188 167 A CA 2.087 54.169 52.037 0.076 0.000 0.631 167 A CB -0.885 18.152 19.000 0.063 0.000 0.822 167 A HN 0.557 nan 8.150 nan 0.000 0.447 168 A N -0.215 122.675 122.820 0.116 0.000 1.883 168 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 168 A C 2.532 180.163 177.584 0.078 0.000 1.186 168 A CA 2.422 54.519 52.037 0.100 0.000 0.624 168 A CB -1.164 17.894 19.000 0.097 0.000 0.822 168 A HN 1.234 nan 8.150 nan 0.000 0.444 169 A N -0.529 122.333 122.820 0.070 0.000 2.024 169 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 169 A C 2.365 179.982 177.584 0.055 0.000 1.164 169 A CA 2.072 54.143 52.037 0.056 0.000 0.643 169 A CB -0.740 18.290 19.000 0.049 0.000 0.806 169 A HN 1.081 nan 8.150 nan 0.000 0.451 170 A N -0.519 122.336 122.820 0.058 0.000 2.021 170 A HA 0.369 4.689 4.320 -0.000 0.000 0.216 170 A C 1.395 179.014 177.584 0.058 0.000 1.163 170 A CA 1.037 53.101 52.037 0.044 0.000 0.676 170 A CB -0.853 18.163 19.000 0.026 0.000 0.818 170 A HN 0.964 nan 8.150 nan 0.000 0.453 171 V N -3.381 116.591 119.914 0.098 0.000 3.503 171 V HA 0.803 4.923 4.120 -0.000 0.000 0.294 171 V C 0.344 176.515 176.094 0.129 0.000 1.102 171 V CA -0.016 62.388 62.300 0.173 0.000 0.979 171 V CB 0.572 32.565 31.823 0.284 0.000 1.240 171 V HN 1.725 nan 8.190 nan 0.000 0.444 172 S N 0.000 115.776 115.700 0.126 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.242 58.200 0.070 0.000 1.107 172 S CB 0.000 63.236 63.200 0.059 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517