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 2uul_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYTSNRMA 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 0.000 176.059 176.300 -0.401 0.000 1.140 1 M CA 0.000 55.085 55.300 -0.359 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 F N 1.253 121.209 119.950 0.011 0.000 2.432 2 F HA 0.700 5.227 4.527 -0.000 0.000 0.329 2 F C 0.313 176.123 175.800 0.018 0.000 1.076 2 F CA -0.123 57.889 58.000 0.020 0.000 1.018 2 F CB 1.068 40.080 39.000 0.019 0.000 1.201 2 F HN 0.761 nan 8.300 nan 0.000 0.489 3 D N 0.365 120.914 120.400 0.247 0.000 2.385 3 D HA 0.486 5.126 4.640 -0.000 0.000 0.254 3 D C 0.885 177.213 176.300 0.047 0.000 1.053 3 D CA -0.562 53.509 54.000 0.119 0.000 0.992 3 D CB 0.887 41.749 40.800 0.103 0.000 1.145 3 D HN 0.550 nan 8.370 nan 0.000 0.523 4 A N -0.061 122.685 122.820 -0.123 0.000 1.958 4 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 4 A C 1.793 179.280 177.584 -0.161 0.000 1.178 4 A CA 1.399 53.318 52.037 -0.197 0.000 0.642 4 A CB -1.041 17.748 19.000 -0.352 0.000 0.816 4 A HN 0.539 nan 8.150 nan 0.000 0.453 5 F N -0.428 119.530 119.950 0.013 0.000 2.053 5 F HA -0.055 4.472 4.527 -0.000 0.000 0.292 5 F C 2.810 178.606 175.800 -0.007 0.000 1.125 5 F CA 1.643 59.643 58.000 -0.000 0.000 1.193 5 F CB -1.407 37.597 39.000 0.005 0.000 0.996 5 F HN 0.068 nan 8.300 nan 0.000 0.470 6 T N 0.066 114.783 114.554 0.272 0.000 2.721 6 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 6 T C 1.992 176.696 174.700 0.006 0.000 1.038 6 T CA 1.979 64.191 62.100 0.188 0.000 1.145 6 T CB -0.302 68.738 68.868 0.287 0.000 0.858 6 T HN -0.005 nan 8.240 nan 0.000 0.459 7 K N 1.171 121.524 120.400 -0.079 0.000 2.032 7 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 7 K C 1.987 178.395 176.600 -0.320 0.000 1.048 7 K CA 1.517 57.552 56.287 -0.420 0.000 0.927 7 K CB -0.881 31.501 32.500 -0.197 0.000 0.712 7 K HN 0.263 nan 8.250 nan 0.000 0.441 8 V N 0.960 120.798 119.914 -0.128 0.000 2.358 8 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 8 V C 2.442 178.492 176.094 -0.074 0.000 1.047 8 V CA 1.874 64.125 62.300 -0.082 0.000 1.035 8 V CB -1.099 30.714 31.823 -0.016 0.000 0.658 8 V HN 0.479 nan 8.190 nan 0.000 0.452 9 A N 0.261 123.059 122.820 -0.036 0.000 1.933 9 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 9 A C 2.448 180.002 177.584 -0.050 0.000 1.175 9 A CA 2.088 54.114 52.037 -0.018 0.000 0.628 9 A CB -0.787 18.228 19.000 0.025 0.000 0.814 9 A HN 0.577 nan 8.150 nan 0.000 0.444 10 A N -0.693 122.053 122.820 -0.124 0.000 1.908 10 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 10 A C 2.120 179.627 177.584 -0.129 0.000 1.181 10 A CA 1.836 53.783 52.037 -0.151 0.000 0.627 10 A CB -0.583 18.163 19.000 -0.423 0.000 0.818 10 A HN 0.650 nan 8.150 nan 0.000 0.445 11 Q N -0.963 118.742 119.800 -0.160 0.000 2.172 11 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 11 Q C 2.345 178.310 176.000 -0.058 0.000 0.964 11 Q CA 1.084 56.824 55.803 -0.104 0.000 0.855 11 Q CB -0.311 28.362 28.738 -0.108 0.000 0.918 11 Q HN 0.698 nan 8.270 nan 0.000 0.444 12 A N 0.953 123.742 122.820 -0.050 0.000 1.930 12 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 12 A C 1.662 179.235 177.584 -0.018 0.000 1.175 12 A CA 1.787 53.807 52.037 -0.028 0.000 0.627 12 A CB -0.424 18.563 19.000 -0.021 0.000 0.815 12 A HN 0.392 nan 8.150 nan 0.000 0.443 13 D N -0.681 119.709 120.400 -0.018 0.000 2.149 13 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 13 D C 2.054 178.352 176.300 -0.003 0.000 0.972 13 D CA 2.012 56.009 54.000 -0.005 0.000 0.835 13 D CB -0.174 40.628 40.800 0.004 0.000 0.966 13 D HN 0.426 nan 8.370 nan 0.000 0.476 14 T N -2.197 112.353 114.554 -0.008 0.000 3.007 14 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 14 T C 1.787 176.484 174.700 -0.004 0.000 1.107 14 T CA 0.552 62.650 62.100 -0.003 0.000 1.118 14 T CB -0.264 68.603 68.868 -0.002 0.000 0.889 14 T HN 0.103 nan 8.240 nan 0.000 0.506 15 R N 0.273 120.768 120.500 -0.009 0.000 2.280 15 R HA 0.288 4.628 4.340 -0.000 0.000 0.195 15 R C 1.950 178.247 176.300 -0.005 0.000 0.935 15 R CA 0.452 56.548 56.100 -0.007 0.000 1.033 15 R CB -0.048 30.246 30.300 -0.010 0.000 0.964 15 R HN 0.559 nan 8.270 nan 0.000 0.489 16 G N 1.857 110.654 108.800 -0.004 0.000 2.153 16 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 16 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 16 G C -0.171 174.727 174.900 -0.003 0.000 0.994 16 G CA 0.423 45.522 45.100 -0.002 0.000 0.698 16 G HN 0.377 nan 8.290 nan 0.000 0.521 17 E N -0.376 119.821 120.200 -0.005 0.000 2.232 17 E HA 0.702 5.052 4.350 -0.000 0.000 0.264 17 E C 0.956 177.553 176.600 -0.005 0.000 0.973 17 E CA -0.921 55.476 56.400 -0.005 0.000 0.849 17 E CB 0.733 30.429 29.700 -0.006 0.000 1.198 17 E HN 0.322 nan 8.360 nan 0.000 0.407 18 M N 1.270 120.867 119.600 -0.005 0.000 2.288 18 M HA 0.263 4.743 4.480 -0.000 0.000 0.334 18 M C -0.234 176.063 176.300 -0.004 0.000 1.150 18 M CA -0.867 54.430 55.300 -0.005 0.000 1.118 18 M CB 0.734 33.331 32.600 -0.005 0.000 1.501 18 M HN 0.207 nan 8.290 nan 0.000 0.462 19 V N 1.686 121.598 119.914 -0.003 0.000 2.788 19 V HA 0.011 4.131 4.120 -0.000 0.000 0.307 19 V C 0.877 176.971 176.094 -0.000 0.000 1.069 19 V CA -0.365 61.934 62.300 -0.001 0.000 1.173 19 V CB 0.593 32.420 31.823 0.006 0.000 0.925 19 V HN 1.043 nan 8.190 nan 0.000 0.492 20 S N 3.332 119.031 115.700 -0.000 0.000 2.565 20 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 20 S C 1.194 175.796 174.600 0.003 0.000 1.326 20 S CA -0.291 57.908 58.200 -0.000 0.000 1.045 20 S CB 1.416 64.615 63.200 -0.002 0.000 0.918 20 S HN 0.925 nan 8.310 nan 0.000 0.505 21 V N 1.911 121.826 119.914 0.002 0.000 2.277 21 V HA -0.297 3.823 4.120 -0.000 0.000 0.255 21 V C 2.885 178.982 176.094 0.005 0.000 1.074 21 V CA 2.290 64.591 62.300 0.003 0.000 1.058 21 V CB -2.430 29.394 31.823 0.002 0.000 0.656 21 V HN 1.071 nan 8.190 nan 0.000 0.449 22 A N 1.129 123.951 122.820 0.003 0.000 1.884 22 A HA -0.352 3.968 4.320 -0.000 0.000 0.219 22 A C 2.265 179.853 177.584 0.006 0.000 1.197 22 A CA 2.755 54.794 52.037 0.003 0.000 0.637 22 A CB -0.724 18.277 19.000 0.001 0.000 0.827 22 A HN 0.795 nan 8.150 nan 0.000 0.450 23 Q N -0.750 119.054 119.800 0.007 0.000 2.331 23 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 23 Q C 1.931 177.946 176.000 0.024 0.000 0.944 23 Q CA 0.946 56.755 55.803 0.011 0.000 0.892 23 Q CB -0.250 28.492 28.738 0.007 0.000 0.983 23 Q HN 0.730 nan 8.270 nan 0.000 0.482 24 I N 1.537 122.121 120.570 0.024 0.000 2.286 24 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 24 I C 1.414 177.552 176.117 0.036 0.000 1.115 24 I CA 1.008 62.328 61.300 0.033 0.000 1.392 24 I CB -0.265 37.747 38.000 0.019 0.000 1.065 24 I HN 0.134 nan 8.210 nan 0.000 0.418 25 D N 1.330 121.744 120.400 0.023 0.000 2.097 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 25 D C 2.307 178.620 176.300 0.022 0.000 0.989 25 D CA 1.627 55.639 54.000 0.020 0.000 0.827 25 D CB -0.208 40.599 40.800 0.012 0.000 0.966 25 D HN 0.305 nan 8.370 nan 0.000 0.456 26 A N 0.476 123.307 122.820 0.018 0.000 1.940 26 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 26 A C 2.362 179.957 177.584 0.019 0.000 1.176 26 A CA 1.012 53.057 52.037 0.012 0.000 0.631 26 A CB -0.742 18.261 19.000 0.005 0.000 0.814 26 A HN 0.233 nan 8.150 nan 0.000 0.446 27 L N -1.297 119.952 121.223 0.044 0.000 2.156 27 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 27 L C 2.760 179.689 176.870 0.098 0.000 1.095 27 L CA 1.180 56.067 54.840 0.079 0.000 0.770 27 L CB -0.255 41.907 42.059 0.172 0.000 0.914 27 L HN 0.383 nan 8.230 nan 0.000 0.439 28 S N -0.913 114.832 115.700 0.076 0.000 2.447 28 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 28 S C 1.851 176.479 174.600 0.047 0.000 1.006 28 S CA 1.095 59.336 58.200 0.067 0.000 0.957 28 S CB 0.040 63.266 63.200 0.043 0.000 0.773 28 S HN 0.411 nan 8.310 nan 0.000 0.507 29 Q N 0.057 119.876 119.800 0.032 0.000 2.061 29 Q HA 0.002 4.342 4.340 -0.000 0.000 0.195 29 Q C 2.268 178.274 176.000 0.009 0.000 0.967 29 Q CA 0.870 56.683 55.803 0.016 0.000 0.829 29 Q CB -0.288 28.455 28.738 0.008 0.000 0.900 29 Q HN 0.444 nan 8.270 nan 0.000 0.450 30 M N 0.644 120.243 119.600 -0.002 0.000 2.108 30 M HA -0.188 4.292 4.480 -0.000 0.000 0.257 30 M C 1.874 178.165 176.300 -0.016 0.000 1.071 30 M CA 1.427 56.710 55.300 -0.029 0.000 1.093 30 M CB -0.409 32.147 32.600 -0.073 0.000 1.345 30 M HN 0.197 nan 8.290 nan 0.000 0.403 31 V N 0.821 120.756 119.914 0.035 0.000 2.343 31 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 31 V C 2.764 178.880 176.094 0.035 0.000 1.051 31 V CA 1.851 64.192 62.300 0.067 0.000 1.036 31 V CB -1.607 30.294 31.823 0.131 0.000 0.654 31 V HN 0.641 nan 8.190 nan 0.000 0.451 32 A N -0.035 122.802 122.820 0.027 0.000 1.940 32 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 32 A C 1.998 179.589 177.584 0.011 0.000 1.176 32 A CA 1.688 53.736 52.037 0.018 0.000 0.631 32 A CB -0.373 18.636 19.000 0.015 0.000 0.814 32 A HN 0.673 nan 8.150 nan 0.000 0.446 33 E N 0.069 120.271 120.200 0.004 0.000 2.476 33 E HA 0.259 4.609 4.350 -0.000 0.000 0.191 33 E C 1.827 178.425 176.600 -0.003 0.000 1.064 33 E CA 0.316 56.717 56.400 0.000 0.000 0.866 33 E CB -0.221 29.477 29.700 -0.004 0.000 0.952 33 E HN 0.586 nan 8.360 nan 0.000 0.492 34 A N 2.574 125.391 122.820 -0.005 0.000 1.923 34 A HA -0.379 3.940 4.320 -0.000 0.000 0.222 34 A C 1.922 179.502 177.584 -0.005 0.000 1.258 34 A CA 2.384 54.413 52.037 -0.014 0.000 0.670 34 A CB -0.966 18.034 19.000 -0.000 0.000 0.834 34 A HN 0.351 nan 8.150 nan 0.000 0.470 35 N N -0.900 117.804 118.700 0.007 0.000 2.120 35 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 35 N C 1.805 177.327 175.510 0.020 0.000 1.024 35 N CA 1.462 54.521 53.050 0.016 0.000 0.852 35 N CB -0.172 38.325 38.487 0.017 0.000 1.003 35 N HN 0.569 nan 8.380 nan 0.000 0.424 36 K N 0.994 121.404 120.400 0.017 0.000 2.009 36 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 36 K C 2.107 178.725 176.600 0.030 0.000 1.049 36 K CA 1.022 57.322 56.287 0.022 0.000 0.929 36 K CB -0.232 32.277 32.500 0.016 0.000 0.714 36 K HN 0.149 nan 8.250 nan 0.000 0.440 37 R N 1.345 121.858 120.500 0.022 0.000 2.133 37 R HA -0.207 4.133 4.340 -0.000 0.000 0.245 37 R C 2.308 178.643 176.300 0.058 0.000 1.137 37 R CA 1.738 57.857 56.100 0.031 0.000 0.947 37 R CB -0.439 29.857 30.300 -0.007 0.000 0.865 37 R HN 0.153 nan 8.270 nan 0.000 0.437 38 L N 0.358 121.610 121.223 0.048 0.000 2.017 38 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 38 L C 2.225 179.150 176.870 0.091 0.000 1.073 38 L CA 1.424 56.319 54.840 0.091 0.000 0.745 38 L CB -0.689 41.418 42.059 0.079 0.000 0.894 38 L HN 0.280 nan 8.230 nan 0.000 0.432 39 D N 0.436 120.874 120.400 0.064 0.000 2.133 39 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 39 D C 2.176 178.516 176.300 0.068 0.000 0.997 39 D CA 1.722 55.758 54.000 0.059 0.000 0.840 39 D CB 0.064 40.890 40.800 0.043 0.000 0.947 39 D HN 0.393 nan 8.370 nan 0.000 0.452 40 A N 0.883 123.748 122.820 0.075 0.000 1.858 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 40 A C 2.628 180.273 177.584 0.101 0.000 1.190 40 A CA 1.341 53.429 52.037 0.086 0.000 0.617 40 A CB -0.924 18.133 19.000 0.094 0.000 0.827 40 A HN 0.135 nan 8.150 nan 0.000 0.443 41 V N 1.044 121.032 119.914 0.124 0.000 2.255 41 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 41 V C 2.535 178.685 176.094 0.094 0.000 1.051 41 V CA 2.567 64.948 62.300 0.136 0.000 1.018 41 V CB -1.077 30.881 31.823 0.226 0.000 0.641 41 V HN 0.806 nan 8.190 nan 0.000 0.445 42 N N -0.017 118.737 118.700 0.090 0.000 2.120 42 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 42 N C 1.921 177.460 175.510 0.048 0.000 1.024 42 N CA 1.757 54.844 53.050 0.062 0.000 0.852 42 N CB -0.202 38.321 38.487 0.060 0.000 1.003 42 N HN 0.361 nan 8.380 nan 0.000 0.424 43 R N -0.269 120.262 120.500 0.052 0.000 2.062 43 R HA 0.099 4.439 4.340 -0.000 0.000 0.231 43 R C 2.257 178.585 176.300 0.047 0.000 1.136 43 R CA 1.471 57.597 56.100 0.044 0.000 0.948 43 R CB -0.327 30.000 30.300 0.045 0.000 0.845 43 R HN 0.283 nan 8.270 nan 0.000 0.430 44 I N -0.204 120.403 120.570 0.063 0.000 2.099 44 I HA -0.332 3.837 4.170 -0.000 0.000 0.239 44 I C 2.154 178.295 176.117 0.041 0.000 1.066 44 I CA 1.657 62.998 61.300 0.070 0.000 1.324 44 I CB -0.569 37.496 38.000 0.108 0.000 1.037 44 I HN 0.225 nan 8.210 nan 0.000 0.401 45 T N 0.857 115.427 114.554 0.027 0.000 2.624 45 T HA -0.258 4.091 4.350 -0.000 0.000 0.268 45 T C 1.840 176.543 174.700 0.005 0.000 1.041 45 T CA 1.789 63.890 62.100 0.002 0.000 1.159 45 T CB -0.470 68.395 68.868 -0.004 0.000 0.863 45 T HN 0.513 nan 8.240 nan 0.000 0.434 46 A N 0.783 123.612 122.820 0.015 0.000 2.248 46 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 46 A C 1.535 179.126 177.584 0.011 0.000 1.174 46 A CA 1.025 53.069 52.037 0.012 0.000 0.750 46 A CB -0.494 18.515 19.000 0.016 0.000 0.780 46 A HN 0.610 nan 8.150 nan 0.000 0.478 47 N N -1.707 117.002 118.700 0.014 0.000 2.241 47 N HA 0.362 5.102 4.740 -0.000 0.000 0.238 47 N C 1.295 176.814 175.510 0.014 0.000 1.244 47 N CA 0.432 53.490 53.050 0.014 0.000 0.880 47 N CB 0.515 39.012 38.487 0.018 0.000 1.179 47 N HN 0.288 nan 8.380 nan 0.000 0.513 48 A N 0.787 123.612 122.820 0.008 0.000 1.869 48 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 48 A C 2.239 179.827 177.584 0.008 0.000 1.203 48 A CA 2.456 54.496 52.037 0.005 0.000 0.638 48 A CB -0.961 18.030 19.000 -0.014 0.000 0.831 48 A HN 0.411 nan 8.150 nan 0.000 0.450 49 S N -1.129 114.574 115.700 0.005 0.000 2.423 49 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 49 S C 1.786 176.392 174.600 0.010 0.000 1.014 49 S CA 1.765 59.970 58.200 0.008 0.000 0.965 49 S CB -1.095 62.109 63.200 0.007 0.000 0.785 49 S HN 0.571 nan 8.310 nan 0.000 0.495 50 T N 2.751 117.310 114.554 0.008 0.000 2.701 50 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 50 T C 1.978 176.679 174.700 0.003 0.000 1.040 50 T CA 1.324 63.427 62.100 0.006 0.000 1.147 50 T CB -0.794 68.076 68.868 0.004 0.000 0.865 50 T HN 0.278 nan 8.240 nan 0.000 0.426 51 V N 1.691 121.609 119.914 0.007 0.000 2.231 51 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 51 V C 2.690 178.787 176.094 0.004 0.000 1.058 51 V CA 1.857 64.161 62.300 0.008 0.000 1.022 51 V CB -1.126 30.717 31.823 0.033 0.000 0.640 51 V HN 0.314 nan 8.190 nan 0.000 0.445 52 V N 0.824 120.747 119.914 0.014 0.000 2.214 52 V HA -0.273 3.846 4.120 -0.000 0.000 0.245 52 V C 2.782 178.874 176.094 -0.003 0.000 1.047 52 V CA 2.569 64.876 62.300 0.011 0.000 0.998 52 V CB -1.193 30.642 31.823 0.021 0.000 0.633 52 V HN 0.766 nan 8.190 nan 0.000 0.446 53 S N 1.033 116.739 115.700 0.009 0.000 2.359 53 S HA -0.329 4.141 4.470 -0.000 0.000 0.223 53 S C 1.874 176.471 174.600 -0.005 0.000 1.039 53 S CA 2.200 60.410 58.200 0.017 0.000 1.042 53 S CB -0.877 62.338 63.200 0.026 0.000 0.915 53 S HN 0.588 nan 8.310 nan 0.000 0.439 54 N N 2.688 121.380 118.700 -0.012 0.000 2.069 54 N HA 0.019 4.758 4.740 -0.000 0.000 0.191 54 N C 2.105 177.581 175.510 -0.057 0.000 1.031 54 N CA 1.698 54.733 53.050 -0.025 0.000 0.852 54 N CB -1.254 37.220 38.487 -0.021 0.000 1.018 54 N HN 0.650 nan 8.380 nan 0.000 0.423 55 A N 0.795 123.575 122.820 -0.066 0.000 1.908 55 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 55 A C 2.346 179.814 177.584 -0.193 0.000 1.181 55 A CA 2.217 54.192 52.037 -0.103 0.000 0.627 55 A CB -0.901 18.052 19.000 -0.078 0.000 0.818 55 A HN 0.354 nan 8.150 nan 0.000 0.445 56 A N -0.476 122.218 122.820 -0.211 0.000 1.873 56 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 56 A C 2.229 179.453 177.584 -0.599 0.000 1.186 56 A CA 1.686 53.437 52.037 -0.477 0.000 0.616 56 A CB -0.508 18.363 19.000 -0.215 0.000 0.823 56 A HN 0.574 nan 8.150 nan 0.000 0.442 57 R N -0.190 120.209 120.500 -0.169 0.000 2.080 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 57 R C 2.244 178.502 176.300 -0.071 0.000 1.137 57 R CA 1.777 57.872 56.100 -0.008 0.000 0.943 57 R CB -0.490 29.837 30.300 0.045 0.000 0.846 57 R HN 0.410 nan 8.270 nan 0.000 0.431 58 A N 0.916 123.673 122.820 -0.106 0.000 1.972 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 58 A C 2.031 179.541 177.584 -0.122 0.000 1.169 58 A CA 1.328 53.314 52.037 -0.086 0.000 0.635 58 A CB -0.555 18.402 19.000 -0.071 0.000 0.810 58 A HN 0.441 nan 8.150 nan 0.000 0.446 59 L N -1.431 119.641 121.223 -0.252 0.000 2.027 59 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 59 L C 2.076 178.857 176.870 -0.148 0.000 1.074 59 L CA 1.994 56.674 54.840 -0.267 0.000 0.745 59 L CB -0.746 41.047 42.059 -0.443 0.000 0.898 59 L HN 0.310 nan 8.230 nan 0.000 0.433 60 F N 0.209 120.159 119.950 -0.001 0.000 2.186 60 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 60 F C 2.594 178.394 175.800 0.000 0.000 1.090 60 F CA 0.772 58.773 58.000 0.002 0.000 1.307 60 F CB -1.736 37.268 39.000 0.007 0.000 1.019 60 F HN 0.190 nan 8.300 nan 0.000 0.489 61 A N -0.099 122.815 122.820 0.156 0.000 1.883 61 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 61 A C 2.199 179.816 177.584 0.054 0.000 1.186 61 A CA 1.993 54.081 52.037 0.084 0.000 0.624 61 A CB -0.988 18.041 19.000 0.048 0.000 0.822 61 A HN 0.404 nan 8.150 nan 0.000 0.444 62 E N -0.824 119.395 120.200 0.031 0.000 2.153 62 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 62 E C 0.506 177.124 176.600 0.029 0.000 0.988 62 E CA 0.892 57.301 56.400 0.015 0.000 0.811 62 E CB 0.040 29.733 29.700 -0.011 0.000 0.746 62 E HN 0.685 nan 8.360 nan 0.000 0.466 63 Q N -0.667 119.168 119.800 0.058 0.000 3.122 63 Q HA 0.150 4.490 4.340 -0.000 0.000 0.282 63 Q C -2.245 173.809 176.000 0.089 0.000 0.947 63 Q CA -1.464 54.377 55.803 0.063 0.000 0.812 63 Q CB 1.666 30.440 28.738 0.060 0.000 1.333 63 Q HN 0.142 nan 8.270 nan 0.000 0.430 64 P HA -0.191 nan 4.420 nan 0.000 0.229 64 P C 1.315 178.634 177.300 0.030 0.000 1.160 64 P CA 0.874 64.007 63.100 0.054 0.000 0.777 64 P CB 0.295 32.013 31.700 0.030 0.000 0.814 65 Q N 0.041 119.857 119.800 0.026 0.000 2.364 65 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 65 Q C 1.803 177.813 176.000 0.015 0.000 0.970 65 Q CA 1.223 57.032 55.803 0.009 0.000 0.888 65 Q CB -1.376 27.366 28.738 0.006 0.000 0.951 65 Q HN 0.307 nan 8.270 nan 0.000 0.469 66 L N 0.818 122.068 121.223 0.045 0.000 2.141 66 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 66 L C 2.371 179.243 176.870 0.003 0.000 1.094 66 L CA 1.301 56.174 54.840 0.055 0.000 0.763 66 L CB -0.262 41.888 42.059 0.151 0.000 0.908 66 L HN 0.310 nan 8.230 nan 0.000 0.437 67 I N -4.086 116.464 120.570 -0.033 0.000 4.139 67 I HA 0.339 4.509 4.170 -0.000 0.000 0.335 67 I C 1.128 177.220 176.117 -0.041 0.000 1.327 67 I CA -0.495 60.758 61.300 -0.078 0.000 1.112 67 I CB -0.108 37.764 38.000 -0.214 0.000 1.058 67 I HN -0.079 nan 8.210 nan 0.000 0.396 68 A N 2.997 125.780 122.820 -0.062 0.000 2.531 68 A HA 0.317 4.636 4.320 -0.000 0.000 0.236 68 A C -2.254 175.176 177.584 -0.256 0.000 1.062 68 A CA -0.630 51.329 52.037 -0.130 0.000 0.760 68 A CB -0.827 18.118 19.000 -0.092 0.000 0.995 68 A HN 0.154 nan 8.150 nan 0.000 0.501 69 P HA 0.242 nan 4.420 nan 0.000 0.265 69 P C 1.161 178.226 177.300 -0.392 0.000 1.187 69 P CA 1.769 64.238 63.100 -1.052 0.000 0.766 69 P CB 0.626 31.768 31.700 -0.930 0.000 0.820 70 G N 1.477 110.196 108.800 -0.135 0.000 2.299 70 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 70 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 70 G C 0.690 175.616 174.900 0.044 0.000 1.027 70 G CA -0.047 45.062 45.100 0.016 0.000 0.619 70 G HN 0.899 nan 8.290 nan 0.000 0.513 71 G N -0.428 108.389 108.800 0.028 0.000 2.636 71 G HA2 0.384 4.344 3.960 -0.000 0.000 0.246 71 G HA3 0.384 4.344 3.960 -0.000 0.000 0.246 71 G C 0.796 175.737 174.900 0.069 0.000 1.216 71 G CA 0.518 45.641 45.100 0.039 0.000 0.854 71 G HN 0.382 nan 8.290 nan 0.000 0.572 72 N N 0.184 118.909 118.700 0.041 0.000 2.520 72 N HA -0.059 4.681 4.740 -0.000 0.000 0.185 72 N C 1.698 177.223 175.510 0.026 0.000 1.068 72 N CA 0.706 53.775 53.050 0.032 0.000 0.911 72 N CB 0.032 38.525 38.487 0.009 0.000 0.961 72 N HN 0.450 nan 8.380 nan 0.000 0.446 73 A N -0.473 122.359 122.820 0.020 0.000 2.470 73 A HA 0.079 4.399 4.320 -0.000 0.000 0.251 73 A C 0.003 177.556 177.584 -0.051 0.000 1.245 73 A CA -0.517 51.499 52.037 -0.035 0.000 0.932 73 A CB -0.129 18.823 19.000 -0.081 0.000 1.037 73 A HN 0.381 nan 8.150 nan 0.000 0.522 74 Y N 1.705 121.946 120.300 -0.099 0.000 2.379 74 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 74 Y C 0.709 176.569 175.900 -0.067 0.000 1.238 74 Y CA 1.111 59.157 58.100 -0.090 0.000 1.405 74 Y CB 0.234 38.656 38.460 -0.063 0.000 1.310 74 Y HN 0.757 nan 8.280 nan 0.000 0.569 75 T N 2.451 116.466 114.554 -0.898 0.000 0.542 75 T HA -0.157 4.193 4.350 -0.000 0.000 0.774 75 T C 0.496 175.009 174.700 -0.312 0.000 0.992 75 T CA 0.261 61.935 62.100 -0.710 0.000 4.076 75 T CB -1.279 67.244 68.868 -0.576 0.000 2.302 75 T HN 0.929 nan 8.240 nan 0.000 0.398 76 S N 3.511 119.077 115.700 -0.224 0.000 2.353 76 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 76 S C 1.861 176.405 174.600 -0.094 0.000 1.035 76 S CA 1.709 59.834 58.200 -0.126 0.000 1.025 76 S CB -0.781 62.364 63.200 -0.091 0.000 0.902 76 S HN 0.959 nan 8.310 nan 0.000 0.440 77 N N 1.282 119.926 118.700 -0.093 0.000 2.161 77 N HA -0.253 4.487 4.740 -0.000 0.000 0.199 77 N C 1.689 177.169 175.510 -0.049 0.000 0.990 77 N CA 2.115 55.127 53.050 -0.064 0.000 0.902 77 N CB -0.153 38.292 38.487 -0.070 0.000 1.074 77 N HN 0.389 nan 8.380 nan 0.000 0.556 78 R N -1.220 119.237 120.500 -0.070 0.000 2.057 78 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 78 R C 2.183 178.466 176.300 -0.028 0.000 1.136 78 R CA 1.173 57.249 56.100 -0.040 0.000 0.968 78 R CB -0.547 29.726 30.300 -0.046 0.000 0.863 78 R HN 0.296 nan 8.270 nan 0.000 0.433 79 M N 1.678 121.238 119.600 -0.066 0.000 2.113 79 M HA -0.250 4.230 4.480 -0.000 0.000 0.255 79 M C 2.154 178.458 176.300 0.006 0.000 1.073 79 M CA 2.083 57.347 55.300 -0.059 0.000 1.091 79 M CB -0.628 31.911 32.600 -0.102 0.000 1.309 79 M HN 0.192 nan 8.290 nan 0.000 0.407 80 A N -0.641 122.177 122.820 -0.004 0.000 1.877 80 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 80 A C 2.399 180.006 177.584 0.038 0.000 1.186 80 A CA 2.550 54.597 52.037 0.018 0.000 0.620 80 A CB -1.563 17.439 19.000 0.003 0.000 0.822 80 A HN 0.725 nan 8.150 nan 0.000 0.443 81 A N -1.109 121.731 122.820 0.033 0.000 1.940 81 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 81 A C 2.417 180.051 177.584 0.083 0.000 1.176 81 A CA 1.851 53.920 52.037 0.054 0.000 0.631 81 A CB -1.409 17.621 19.000 0.051 0.000 0.814 81 A HN 0.912 nan 8.150 nan 0.000 0.446 82 C N -0.618 118.736 119.300 0.089 0.000 2.446 82 C HA 0.038 4.498 4.460 -0.000 0.000 0.277 82 C C 2.578 177.647 174.990 0.132 0.000 1.275 82 C CA 1.002 60.092 59.018 0.120 0.000 1.727 82 C CB -1.517 26.315 27.740 0.153 0.000 2.010 82 C HN 0.581 nan 8.230 nan 0.000 0.486 83 L N 0.510 121.811 121.223 0.130 0.000 1.994 83 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 83 L C 3.088 180.004 176.870 0.078 0.000 1.071 83 L CA 1.915 56.820 54.840 0.108 0.000 0.745 83 L CB -0.936 41.181 42.059 0.097 0.000 0.892 83 L HN 0.368 nan 8.230 nan 0.000 0.431 84 R N 0.257 120.799 120.500 0.070 0.000 2.117 84 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 84 R C 1.785 178.128 176.300 0.073 0.000 1.143 84 R CA 2.235 58.371 56.100 0.059 0.000 0.968 84 R CB -0.217 30.115 30.300 0.054 0.000 0.863 84 R HN 0.386 nan 8.270 nan 0.000 0.444 85 D N -0.209 120.251 120.400 0.101 0.000 2.097 85 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 85 D C 2.031 178.398 176.300 0.112 0.000 0.984 85 D CA 1.035 55.113 54.000 0.130 0.000 0.826 85 D CB -0.140 40.781 40.800 0.202 0.000 0.973 85 D HN 0.116 nan 8.370 nan 0.000 0.460 86 M N 0.605 120.263 119.600 0.097 0.000 2.110 86 M HA -0.216 4.264 4.480 -0.000 0.000 0.257 86 M C 2.190 178.527 176.300 0.061 0.000 1.071 86 M CA 1.516 56.861 55.300 0.076 0.000 1.096 86 M CB -1.065 31.567 32.600 0.053 0.000 1.300 86 M HN 0.177 nan 8.290 nan 0.000 0.411 87 E N 0.461 120.687 120.200 0.043 0.000 2.058 87 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 87 E C 2.058 178.648 176.600 -0.017 0.000 0.997 87 E CA 1.430 57.836 56.400 0.010 0.000 0.801 87 E CB -0.122 29.581 29.700 0.004 0.000 0.746 87 E HN 0.476 nan 8.360 nan 0.000 0.450 88 I N 0.663 121.243 120.570 0.016 0.000 2.118 88 I HA -0.339 3.830 4.170 -0.000 0.000 0.241 88 I C 2.479 178.636 176.117 0.065 0.000 1.070 88 I CA 1.219 62.538 61.300 0.032 0.000 1.327 88 I CB -0.245 37.831 38.000 0.127 0.000 1.034 88 I HN 0.204 nan 8.210 nan 0.000 0.405 89 I N -0.123 120.498 120.570 0.086 0.000 2.151 89 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 89 I C 2.444 178.550 176.117 -0.018 0.000 1.080 89 I CA 1.387 62.730 61.300 0.073 0.000 1.339 89 I CB -0.388 37.662 38.000 0.084 0.000 1.039 89 I HN 0.233 nan 8.210 nan 0.000 0.409 90 L N 0.807 122.015 121.223 -0.025 0.000 1.989 90 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 90 L C 2.653 179.397 176.870 -0.211 0.000 1.071 90 L CA 1.877 56.671 54.840 -0.077 0.000 0.749 90 L CB -0.657 41.410 42.059 0.012 0.000 0.890 90 L HN 0.103 nan 8.230 nan 0.000 0.431 91 R N -1.869 118.464 120.500 -0.279 0.000 2.133 91 R HA -0.282 4.058 4.340 -0.000 0.000 0.245 91 R C 2.340 178.107 176.300 -0.890 0.000 1.137 91 R CA 2.548 58.295 56.100 -0.588 0.000 0.947 91 R CB -0.663 29.249 30.300 -0.646 0.000 0.865 91 R HN 0.441 nan 8.270 nan 0.000 0.437 92 Y N -0.346 119.655 120.300 -0.498 0.000 2.181 92 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 92 Y C 2.340 178.045 175.900 -0.325 0.000 1.146 92 Y CA 1.324 59.189 58.100 -0.391 0.000 1.164 92 Y CB -0.414 37.948 38.460 -0.164 0.000 0.982 92 Y HN -0.085 nan 8.280 nan 0.000 0.515 93 V N -0.127 119.657 119.914 -0.216 0.000 2.332 93 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 93 V C 2.547 178.503 176.094 -0.230 0.000 1.055 93 V CA 2.423 64.537 62.300 -0.309 0.000 1.038 93 V CB -1.328 30.115 31.823 -0.634 0.000 0.651 93 V HN 0.674 nan 8.190 nan 0.000 0.450 94 T N -1.776 112.639 114.554 -0.232 0.000 2.720 94 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 94 T C 1.837 176.552 174.700 0.025 0.000 1.037 94 T CA 1.993 64.032 62.100 -0.102 0.000 1.144 94 T CB -0.608 68.183 68.868 -0.127 0.000 0.864 94 T HN 0.402 nan 8.240 nan 0.000 0.444 95 Y N 2.460 122.712 120.300 -0.080 0.000 2.128 95 Y HA 0.097 4.647 4.550 -0.000 0.000 0.284 95 Y C 3.229 179.122 175.900 -0.011 0.000 1.154 95 Y CA 0.130 58.207 58.100 -0.038 0.000 1.149 95 Y CB -1.639 36.791 38.460 -0.051 0.000 0.976 95 Y HN 0.384 nan 8.280 nan 0.000 0.505 96 A N 0.045 122.865 122.820 -0.001 0.000 1.873 96 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 96 A C 2.572 180.039 177.584 -0.194 0.000 1.193 96 A CA 2.563 54.398 52.037 -0.336 0.000 0.629 96 A CB -1.345 17.070 19.000 -0.975 0.000 0.826 96 A HN 0.239 nan 8.150 nan 0.000 0.447 97 V N -1.246 118.671 119.914 0.005 0.000 2.252 97 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 97 V C 2.303 178.521 176.094 0.205 0.000 1.056 97 V CA 2.407 64.861 62.300 0.256 0.000 1.022 97 V CB -1.034 30.937 31.823 0.248 0.000 0.641 97 V HN 0.631 nan 8.190 nan 0.000 0.445 98 F N 1.151 121.142 119.950 0.068 0.000 2.115 98 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 98 F C 2.095 177.914 175.800 0.032 0.000 1.092 98 F CA 1.847 59.882 58.000 0.058 0.000 1.245 98 F CB -0.204 38.843 39.000 0.078 0.000 0.995 98 F HN 0.105 nan 8.300 nan 0.000 0.481 99 A N -0.426 122.480 122.820 0.143 0.000 2.238 99 A HA 0.346 4.666 4.320 -0.000 0.000 0.210 99 A C 1.692 179.246 177.584 -0.051 0.000 1.179 99 A CA 0.598 52.649 52.037 0.025 0.000 0.827 99 A CB -1.199 17.868 19.000 0.111 0.000 0.856 99 A HN 0.869 nan 8.150 nan 0.000 0.488 100 G N -0.355 108.444 108.800 -0.002 0.000 2.341 100 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 100 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 100 G C -0.278 174.663 174.900 0.068 0.000 1.021 100 G CA 0.852 45.976 45.100 0.040 0.000 0.905 100 G HN 0.713 nan 8.290 nan 0.000 0.508 101 D N -2.238 118.199 120.400 0.063 0.000 2.937 101 D HA 0.626 5.266 4.640 -0.000 0.000 0.215 101 D C 0.803 177.088 176.300 -0.026 0.000 1.274 101 D CA 0.323 54.369 54.000 0.077 0.000 0.869 101 D CB 0.623 41.484 40.800 0.103 0.000 1.675 101 D HN 0.418 nan 8.370 nan 0.000 0.538 102 A N 1.961 124.809 122.820 0.047 0.000 2.216 102 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 102 A C 1.948 179.512 177.584 -0.033 0.000 1.160 102 A CA 1.587 53.596 52.037 -0.047 0.000 0.725 102 A CB -0.616 18.471 19.000 0.146 0.000 0.784 102 A HN 0.562 nan 8.150 nan 0.000 0.472 103 S N 0.660 116.378 115.700 0.030 0.000 2.348 103 S HA -0.094 4.376 4.470 -0.000 0.000 0.221 103 S C 2.128 176.709 174.600 -0.033 0.000 1.033 103 S CA 1.255 59.467 58.200 0.021 0.000 1.010 103 S CB -0.984 62.255 63.200 0.066 0.000 0.891 103 S HN 1.014 nan 8.310 nan 0.000 0.442 104 A N 1.261 124.072 122.820 -0.014 0.000 2.093 104 A HA -0.034 4.286 4.320 -0.000 0.000 0.222 104 A C 2.200 179.809 177.584 0.043 0.000 1.162 104 A CA 1.777 53.834 52.037 0.033 0.000 0.655 104 A CB -0.733 18.331 19.000 0.106 0.000 0.805 104 A HN 0.598 nan 8.150 nan 0.000 0.461 105 L N -1.379 119.829 121.223 -0.025 0.000 2.200 105 L HA 0.113 4.452 4.340 -0.000 0.000 0.200 105 L C 2.111 178.897 176.870 -0.140 0.000 1.072 105 L CA 1.571 56.357 54.840 -0.089 0.000 0.787 105 L CB -0.445 41.559 42.059 -0.091 0.000 0.957 105 L HN 0.208 nan 8.230 nan 0.000 0.459 106 E N 0.455 120.604 120.200 -0.085 0.000 2.058 106 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 106 E C 1.776 178.312 176.600 -0.106 0.000 0.997 106 E CA 1.660 58.018 56.400 -0.071 0.000 0.801 106 E CB -0.267 29.418 29.700 -0.024 0.000 0.746 106 E HN 0.573 nan 8.360 nan 0.000 0.450 107 D N 0.037 120.369 120.400 -0.114 0.000 2.106 107 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 107 D C 1.844 178.043 176.300 -0.168 0.000 0.977 107 D CA 0.878 54.805 54.000 -0.122 0.000 0.844 107 D CB -0.192 40.539 40.800 -0.116 0.000 1.002 107 D HN 0.100 nan 8.370 nan 0.000 0.461 108 R N -0.612 119.748 120.500 -0.233 0.000 2.310 108 R HA 0.168 4.508 4.340 -0.000 0.000 0.202 108 R C 1.380 177.368 176.300 -0.519 0.000 0.933 108 R CA 0.082 55.997 56.100 -0.309 0.000 1.054 108 R CB 0.315 30.474 30.300 -0.236 0.000 0.985 108 R HN 0.240 nan 8.270 nan 0.000 0.489 109 C N -1.401 117.592 119.300 -0.512 0.000 2.947 109 C HA 0.249 4.709 4.460 -0.000 0.000 0.453 109 C C 1.933 176.764 174.990 -0.266 0.000 1.467 109 C CA -0.250 58.463 59.018 -0.508 0.000 2.442 109 C CB -0.280 26.983 27.740 -0.795 0.000 2.794 109 C HN 0.348 nan 8.230 nan 0.000 0.543 110 L N 2.020 123.122 121.223 -0.202 0.000 2.156 110 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 110 L C 0.710 177.512 176.870 -0.114 0.000 1.095 110 L CA 0.947 55.714 54.840 -0.122 0.000 0.770 110 L CB -0.845 41.170 42.059 -0.073 0.000 0.914 110 L HN 0.482 nan 8.230 nan 0.000 0.439 111 N N 0.687 119.315 118.700 -0.119 0.000 2.452 111 N HA 0.164 4.904 4.740 -0.000 0.000 0.266 111 N C 0.971 176.422 175.510 -0.099 0.000 1.209 111 N CA 1.113 54.108 53.050 -0.092 0.000 0.929 111 N CB 0.837 39.273 38.487 -0.085 0.000 1.063 111 N HN 0.314 nan 8.380 nan 0.000 0.472 112 G N 2.759 111.510 108.800 -0.080 0.000 2.212 112 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 112 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 112 G C 0.818 175.645 174.900 -0.122 0.000 0.978 112 G CA 0.486 45.536 45.100 -0.083 0.000 0.632 112 G HN 0.581 nan 8.290 nan 0.000 0.537 113 L N 1.212 122.338 121.223 -0.162 0.000 2.042 113 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 113 L C 2.756 179.475 176.870 -0.253 0.000 1.076 113 L CA 3.115 57.784 54.840 -0.284 0.000 0.749 113 L CB -0.626 41.259 42.059 -0.291 0.000 0.893 113 L HN 0.507 nan 8.230 nan 0.000 0.432 114 R N -0.429 120.015 120.500 -0.092 0.000 2.091 114 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 114 R C 1.940 178.252 176.300 0.021 0.000 1.136 114 R CA 1.806 57.912 56.100 0.010 0.000 0.959 114 R CB -0.263 30.052 30.300 0.025 0.000 0.856 114 R HN 0.608 nan 8.270 nan 0.000 0.437 115 E N -0.441 119.747 120.200 -0.019 0.000 2.230 115 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 115 E C 1.737 178.332 176.600 -0.007 0.000 0.987 115 E CA 1.228 57.626 56.400 -0.002 0.000 0.841 115 E CB -0.461 29.233 29.700 -0.010 0.000 0.783 115 E HN 0.281 nan 8.360 nan 0.000 0.481 116 T N 1.376 115.890 114.554 -0.066 0.000 2.652 116 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 116 T C 1.629 176.355 174.700 0.044 0.000 1.039 116 T CA 1.581 63.640 62.100 -0.068 0.000 1.153 116 T CB -0.456 68.303 68.868 -0.182 0.000 0.863 116 T HN 0.118 nan 8.240 nan 0.000 0.428 117 Y N 1.367 121.673 120.300 0.009 0.000 2.128 117 Y HA -0.106 4.444 4.550 -0.000 0.000 0.284 117 Y C 3.093 179.002 175.900 0.015 0.000 1.154 117 Y CA 0.437 58.546 58.100 0.015 0.000 1.149 117 Y CB -1.322 37.149 38.460 0.018 0.000 0.976 117 Y HN 0.175 nan 8.280 nan 0.000 0.505 118 S N -0.310 115.496 115.700 0.176 0.000 2.365 118 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 118 S C 2.294 176.938 174.600 0.074 0.000 1.039 118 S CA 1.418 59.678 58.200 0.100 0.000 1.033 118 S CB -0.565 62.677 63.200 0.069 0.000 0.887 118 S HN 0.464 nan 8.310 nan 0.000 0.447 119 A N 0.471 123.331 122.820 0.067 0.000 2.015 119 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 119 A C 2.117 179.735 177.584 0.056 0.000 1.163 119 A CA 1.028 53.094 52.037 0.048 0.000 0.646 119 A CB -0.468 18.551 19.000 0.032 0.000 0.806 119 A HN 0.574 nan 8.150 nan 0.000 0.448 120 L N -1.885 119.388 121.223 0.084 0.000 2.307 120 L HA 0.188 4.528 4.340 -0.000 0.000 0.211 120 L C 1.725 178.634 176.870 0.066 0.000 1.099 120 L CA 0.747 55.635 54.840 0.081 0.000 0.816 120 L CB -0.012 42.119 42.059 0.120 0.000 0.952 120 L HN 0.569 nan 8.230 nan 0.000 0.455 121 G N -0.097 108.743 108.800 0.067 0.000 2.131 121 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 121 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 121 G C 0.233 175.147 174.900 0.024 0.000 0.990 121 G CA 0.074 45.200 45.100 0.043 0.000 0.671 121 G HN 0.217 nan 8.290 nan 0.000 0.521 122 T N 3.276 117.845 114.554 0.024 0.000 2.851 122 T HA 0.497 4.847 4.350 -0.000 0.000 0.298 122 T C -1.926 172.703 174.700 -0.118 0.000 0.977 122 T CA -0.418 61.628 62.100 -0.091 0.000 1.126 122 T CB 1.829 70.550 68.868 -0.246 0.000 0.916 122 T HN 0.225 nan 8.240 nan 0.000 0.529 123 P HA 0.215 nan 4.420 nan 0.000 0.280 123 P C 1.025 178.247 177.300 -0.131 0.000 1.300 123 P CA -0.269 62.782 63.100 -0.081 0.000 0.785 123 P CB 0.935 32.608 31.700 -0.046 0.000 0.874 124 G N 3.712 112.471 108.800 -0.069 0.000 2.421 124 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 124 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 124 G C 1.565 176.454 174.900 -0.018 0.000 1.171 124 G CA 0.990 46.071 45.100 -0.032 0.000 0.775 124 G HN 0.532 nan 8.290 nan 0.000 0.543 125 S N 0.910 116.608 115.700 -0.004 0.000 2.407 125 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 125 S C 2.423 177.017 174.600 -0.011 0.000 1.036 125 S CA 1.881 60.082 58.200 0.002 0.000 1.013 125 S CB -0.512 62.690 63.200 0.004 0.000 0.820 125 S HN 0.281 nan 8.310 nan 0.000 0.476 126 S N 1.602 117.284 115.700 -0.030 0.000 2.345 126 S HA -0.037 4.433 4.470 -0.000 0.000 0.220 126 S C 2.071 176.643 174.600 -0.046 0.000 1.031 126 S CA 1.226 59.405 58.200 -0.036 0.000 0.996 126 S CB -0.749 62.431 63.200 -0.033 0.000 0.882 126 S HN 0.426 nan 8.310 nan 0.000 0.445 127 V N 2.528 122.396 119.914 -0.077 0.000 2.278 127 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 127 V C 2.700 178.803 176.094 0.015 0.000 1.062 127 V CA 1.886 64.158 62.300 -0.047 0.000 1.038 127 V CB -1.432 30.348 31.823 -0.072 0.000 0.646 127 V HN 0.555 nan 8.190 nan 0.000 0.447 128 A N -0.287 122.550 122.820 0.028 0.000 1.884 128 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 128 A C 2.416 180.013 177.584 0.022 0.000 1.197 128 A CA 2.549 54.612 52.037 0.043 0.000 0.637 128 A CB -0.925 18.099 19.000 0.040 0.000 0.827 128 A HN 0.351 nan 8.150 nan 0.000 0.450 129 V N -0.152 119.760 119.914 -0.004 0.000 2.287 129 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 129 V C 2.830 178.903 176.094 -0.036 0.000 1.053 129 V CA 2.084 64.371 62.300 -0.021 0.000 1.027 129 V CB -1.557 30.247 31.823 -0.032 0.000 0.646 129 V HN 0.664 nan 8.190 nan 0.000 0.447 130 G N -0.172 108.601 108.800 -0.046 0.000 2.491 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 130 G C 1.699 176.594 174.900 -0.008 0.000 1.180 130 G CA 1.367 46.431 45.100 -0.061 0.000 0.774 130 G HN 0.366 nan 8.290 nan 0.000 0.562 131 V N 1.732 121.673 119.914 0.046 0.000 2.282 131 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 131 V C 3.191 179.337 176.094 0.086 0.000 1.057 131 V CA 2.242 64.618 62.300 0.126 0.000 1.032 131 V CB -1.246 30.675 31.823 0.162 0.000 0.645 131 V HN 0.477 nan 8.190 nan 0.000 0.447 132 G N -0.551 108.267 108.800 0.030 0.000 2.469 132 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 132 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 132 G C 1.671 176.510 174.900 -0.102 0.000 1.150 132 G CA 1.126 46.206 45.100 -0.033 0.000 0.763 132 G HN 0.493 nan 8.290 nan 0.000 0.561 133 K N -0.549 119.802 120.400 -0.083 0.000 2.057 133 K HA 0.075 4.395 4.320 -0.000 0.000 0.207 133 K C 2.675 179.193 176.600 -0.137 0.000 1.049 133 K CA 1.135 57.361 56.287 -0.102 0.000 0.931 133 K CB -0.221 32.226 32.500 -0.089 0.000 0.714 133 K HN 0.284 nan 8.250 nan 0.000 0.440 134 M N 0.949 120.480 119.600 -0.114 0.000 2.108 134 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 134 M C 2.302 178.324 176.300 -0.464 0.000 1.066 134 M CA 1.499 56.724 55.300 -0.125 0.000 1.107 134 M CB -0.157 32.492 32.600 0.081 0.000 1.356 134 M HN 0.047 nan 8.290 nan 0.000 0.406 135 K N 0.613 120.532 120.400 -0.802 0.000 2.020 135 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 135 K C 1.765 177.970 176.600 -0.657 0.000 1.050 135 K CA 1.849 57.321 56.287 -1.358 0.000 0.929 135 K CB -0.216 31.838 32.500 -0.743 0.000 0.714 135 K HN 0.404 nan 8.250 nan 0.000 0.443 136 E N -0.495 119.487 120.200 -0.362 0.000 2.058 136 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 136 E C 1.901 178.397 176.600 -0.174 0.000 0.997 136 E CA 1.281 57.553 56.400 -0.213 0.000 0.801 136 E CB -0.094 29.520 29.700 -0.143 0.000 0.746 136 E HN 0.451 nan 8.360 nan 0.000 0.450 137 A N 1.087 123.806 122.820 -0.167 0.000 1.929 137 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 137 A C 2.326 179.856 177.584 -0.091 0.000 1.176 137 A CA 1.446 53.421 52.037 -0.104 0.000 0.628 137 A CB -0.486 18.467 19.000 -0.079 0.000 0.816 137 A HN 0.311 nan 8.150 nan 0.000 0.444 138 A N 0.215 122.954 122.820 -0.135 0.000 1.851 138 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 138 A C 2.181 179.744 177.584 -0.035 0.000 1.195 138 A CA 1.638 53.647 52.037 -0.047 0.000 0.622 138 A CB -0.822 18.171 19.000 -0.011 0.000 0.831 138 A HN 0.469 nan 8.150 nan 0.000 0.444 139 L N -0.864 120.300 121.223 -0.098 0.000 1.971 139 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 139 L C 3.171 180.023 176.870 -0.030 0.000 1.072 139 L CA 1.469 56.278 54.840 -0.050 0.000 0.758 139 L CB -0.835 41.175 42.059 -0.082 0.000 0.889 139 L HN 0.493 nan 8.230 nan 0.000 0.433 140 A N 0.244 123.037 122.820 -0.045 0.000 1.915 140 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 140 A C 2.170 179.746 177.584 -0.013 0.000 1.198 140 A CA 2.314 54.333 52.037 -0.029 0.000 0.647 140 A CB -0.911 18.067 19.000 -0.036 0.000 0.825 140 A HN 0.456 nan 8.150 nan 0.000 0.456 141 I N -0.487 120.078 120.570 -0.009 0.000 2.315 141 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 141 I C 2.554 178.681 176.117 0.017 0.000 1.117 141 I CA 1.499 62.802 61.300 0.006 0.000 1.404 141 I CB -0.322 37.685 38.000 0.012 0.000 1.071 141 I HN 0.405 nan 8.210 nan 0.000 0.419 142 V N 0.671 120.599 119.914 0.024 0.000 2.323 142 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 142 V C 1.938 178.044 176.094 0.021 0.000 1.041 142 V CA 1.873 64.192 62.300 0.032 0.000 1.025 142 V CB -0.656 31.197 31.823 0.051 0.000 0.656 142 V HN 0.384 nan 8.190 nan 0.000 0.451 143 N N 1.046 119.753 118.700 0.011 0.000 2.520 143 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 143 N C 0.495 176.007 175.510 0.004 0.000 1.068 143 N CA 1.049 54.102 53.050 0.005 0.000 0.911 143 N CB -0.672 37.813 38.487 -0.002 0.000 0.961 143 N HN 0.758 nan 8.380 nan 0.000 0.446 144 D N 1.363 121.766 120.400 0.004 0.000 2.450 144 D HA 0.026 4.666 4.640 -0.000 0.000 0.247 144 D C -1.609 174.694 176.300 0.006 0.000 1.162 144 D CA -1.363 52.639 54.000 0.003 0.000 0.879 144 D CB 1.181 41.983 40.800 0.003 0.000 1.163 144 D HN 0.049 nan 8.370 nan 0.000 0.472 145 P HA 0.148 nan 4.420 nan 0.000 0.231 145 P C -0.242 177.061 177.300 0.006 0.000 1.168 145 P CA 0.006 63.109 63.100 0.005 0.000 0.779 145 P CB 0.113 31.815 31.700 0.003 0.000 0.844 146 A N 0.598 123.421 122.820 0.005 0.000 2.555 146 A HA 0.366 4.686 4.320 -0.000 0.000 0.233 146 A C 1.632 179.221 177.584 0.008 0.000 1.060 146 A CA 0.715 52.755 52.037 0.006 0.000 0.759 146 A CB -1.257 17.746 19.000 0.005 0.000 0.995 146 A HN 0.371 nan 8.150 nan 0.000 0.506 147 G N 0.322 109.127 108.800 0.008 0.000 2.269 147 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.277 147 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.277 147 G C 0.049 174.955 174.900 0.011 0.000 1.008 147 G CA 1.013 46.119 45.100 0.009 0.000 0.774 147 G HN 1.152 nan 8.290 nan 0.000 0.511 148 I N -0.830 119.746 120.570 0.011 0.000 2.994 148 I HA 0.341 4.511 4.170 -0.000 0.000 0.306 148 I C 0.323 176.447 176.117 0.011 0.000 1.195 148 I CA -0.900 60.407 61.300 0.013 0.000 1.001 148 I CB 1.869 39.878 38.000 0.015 0.000 1.244 148 I HN -0.010 nan 8.210 nan 0.000 0.437 149 T N 6.118 120.679 114.554 0.012 0.000 2.831 149 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 149 T C -2.330 172.376 174.700 0.009 0.000 0.981 149 T CA -0.383 61.723 62.100 0.010 0.000 1.174 149 T CB -0.219 68.655 68.868 0.010 0.000 0.929 149 T HN 0.264 nan 8.240 nan 0.000 0.532 150 P HA 0.480 nan 4.420 nan 0.000 0.268 150 P C 0.257 177.561 177.300 0.006 0.000 1.205 150 P CA -0.038 63.065 63.100 0.006 0.000 0.771 150 P CB 0.670 32.373 31.700 0.005 0.000 0.858 151 G N 0.665 109.468 108.800 0.006 0.000 2.488 151 G HA2 0.382 4.342 3.960 -0.000 0.000 0.301 151 G HA3 0.382 4.342 3.960 -0.000 0.000 0.301 151 G C -1.991 172.911 174.900 0.004 0.000 1.339 151 G CA -0.577 44.526 45.100 0.005 0.000 0.803 151 G HN 0.487 nan 8.290 nan 0.000 0.482 152 D N -1.277 119.124 120.400 0.003 0.000 2.274 152 D HA 0.490 5.130 4.640 -0.000 0.000 0.239 152 D C 0.485 176.786 176.300 0.002 0.000 1.104 152 D CA -0.329 53.672 54.000 0.001 0.000 0.840 152 D CB 1.182 41.982 40.800 -0.001 0.000 1.100 152 D HN 0.317 nan 8.370 nan 0.000 0.477 153 C N 2.799 122.101 119.300 0.003 0.000 2.881 153 C HA 0.128 4.588 4.460 -0.000 0.000 0.290 153 C C 2.208 177.198 174.990 0.001 0.000 1.362 153 C CA 0.224 59.244 59.018 0.004 0.000 1.757 153 C CB -1.587 26.159 27.740 0.010 0.000 2.265 153 C HN 0.803 nan 8.230 nan 0.000 0.600 154 S N 1.390 117.088 115.700 -0.003 0.000 2.402 154 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 154 S C 1.960 176.553 174.600 -0.012 0.000 1.021 154 S CA 1.425 59.621 58.200 -0.007 0.000 0.974 154 S CB -0.208 62.987 63.200 -0.008 0.000 0.800 154 S HN 0.586 nan 8.310 nan 0.000 0.484 155 A N 1.810 124.622 122.820 -0.013 0.000 1.873 155 A HA 0.131 4.450 4.320 -0.000 0.000 0.215 155 A C 2.223 179.791 177.584 -0.027 0.000 1.186 155 A CA 1.462 53.487 52.037 -0.021 0.000 0.616 155 A CB -1.000 17.988 19.000 -0.019 0.000 0.823 155 A HN 0.520 nan 8.150 nan 0.000 0.442 156 L N -0.007 121.206 121.223 -0.016 0.000 1.989 156 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 156 L C 2.772 179.635 176.870 -0.012 0.000 1.071 156 L CA 2.311 57.146 54.840 -0.010 0.000 0.749 156 L CB -0.909 41.156 42.059 0.010 0.000 0.890 156 L HN 0.375 nan 8.230 nan 0.000 0.431 157 A N -2.008 120.810 122.820 -0.003 0.000 1.940 157 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 157 A C 2.541 180.116 177.584 -0.015 0.000 1.176 157 A CA 2.102 54.141 52.037 0.003 0.000 0.631 157 A CB -1.089 17.911 19.000 0.000 0.000 0.814 157 A HN 0.517 nan 8.150 nan 0.000 0.446 158 S N -1.056 114.624 115.700 -0.034 0.000 2.368 158 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 158 S C 2.037 176.579 174.600 -0.096 0.000 1.029 158 S CA 1.536 59.707 58.200 -0.049 0.000 0.988 158 S CB -0.300 62.873 63.200 -0.045 0.000 0.838 158 S HN 0.698 nan 8.310 nan 0.000 0.462 159 E N 0.307 120.424 120.200 -0.137 0.000 2.038 159 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 159 E C 2.010 178.341 176.600 -0.448 0.000 1.000 159 E CA 1.522 57.742 56.400 -0.301 0.000 0.803 159 E CB -0.247 29.306 29.700 -0.244 0.000 0.750 159 E HN 0.577 nan 8.360 nan 0.000 0.448 160 I N 0.961 121.427 120.570 -0.172 0.000 2.208 160 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 160 I C 2.602 178.805 176.117 0.144 0.000 1.097 160 I CA 1.064 62.382 61.300 0.030 0.000 1.363 160 I CB -0.360 37.745 38.000 0.174 0.000 1.051 160 I HN 0.198 nan 8.210 nan 0.000 0.413 161 A N 0.935 123.808 122.820 0.087 0.000 1.917 161 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 161 A C 2.436 180.080 177.584 0.101 0.000 1.182 161 A CA 2.075 54.182 52.037 0.116 0.000 0.633 161 A CB -1.524 17.491 19.000 0.025 0.000 0.819 161 A HN 0.485 nan 8.150 nan 0.000 0.448 162 G N -1.275 107.495 108.800 -0.051 0.000 2.459 162 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.217 162 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.217 162 G C 1.431 176.362 174.900 0.052 0.000 1.183 162 G CA 1.313 46.372 45.100 -0.068 0.000 0.776 162 G HN 0.508 nan 8.290 nan 0.000 0.552 163 Y N 0.268 120.606 120.300 0.063 0.000 2.097 163 Y HA -0.009 4.541 4.550 -0.000 0.000 0.282 163 Y C 2.631 178.521 175.900 -0.016 0.000 1.152 163 Y CA 0.458 58.554 58.100 -0.007 0.000 1.136 163 Y CB -1.341 37.072 38.460 -0.079 0.000 0.975 163 Y HN 0.170 nan 8.280 nan 0.000 0.498 164 F N 0.594 120.653 119.950 0.182 0.000 2.087 164 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 164 F C 2.210 178.055 175.800 0.076 0.000 1.100 164 F CA 1.957 60.018 58.000 0.102 0.000 1.226 164 F CB -0.685 38.353 39.000 0.064 0.000 0.983 164 F HN 0.048 nan 8.300 nan 0.000 0.479 165 D N -0.258 120.297 120.400 0.258 0.000 2.149 165 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 165 D C 2.357 178.728 176.300 0.120 0.000 0.990 165 D CA 1.213 55.304 54.000 0.152 0.000 0.839 165 D CB -0.315 40.546 40.800 0.101 0.000 0.948 165 D HN 0.373 nan 8.370 nan 0.000 0.460 166 R N 0.657 121.231 120.500 0.123 0.000 2.153 166 R HA 0.178 4.518 4.340 -0.000 0.000 0.218 166 R C 2.102 178.452 176.300 0.082 0.000 1.072 166 R CA 1.042 57.199 56.100 0.095 0.000 0.990 166 R CB -0.385 29.972 30.300 0.096 0.000 0.889 166 R HN 0.025 nan 8.270 nan 0.000 0.452 167 A N 2.246 125.121 122.820 0.090 0.000 1.865 167 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 167 A C 2.602 180.242 177.584 0.094 0.000 1.191 167 A CA 1.967 54.049 52.037 0.074 0.000 0.623 167 A CB -0.899 18.141 19.000 0.068 0.000 0.826 167 A HN 0.510 nan 8.150 nan 0.000 0.444 168 A N -0.108 122.782 122.820 0.117 0.000 1.859 168 A HA 0.054 4.373 4.320 -0.000 0.000 0.217 168 A C 2.574 180.206 177.584 0.080 0.000 1.198 168 A CA 2.758 54.856 52.037 0.102 0.000 0.629 168 A CB -1.343 17.716 19.000 0.099 0.000 0.830 168 A HN 1.315 nan 8.150 nan 0.000 0.446 169 A N -0.360 122.503 122.820 0.072 0.000 1.958 169 A HA 0.041 4.361 4.320 -0.000 0.000 0.221 169 A C 2.347 179.963 177.584 0.054 0.000 1.178 169 A CA 2.341 54.413 52.037 0.057 0.000 0.642 169 A CB -0.959 18.073 19.000 0.053 0.000 0.816 169 A HN 1.293 nan 8.150 nan 0.000 0.453 170 A N -0.630 122.223 122.820 0.055 0.000 2.235 170 A HA 0.268 4.588 4.320 -0.000 0.000 0.208 170 A C 1.502 179.121 177.584 0.058 0.000 1.172 170 A CA 1.349 53.411 52.037 0.043 0.000 0.786 170 A CB -0.561 18.455 19.000 0.025 0.000 0.804 170 A HN 1.243 nan 8.150 nan 0.000 0.479 171 V N -3.667 116.300 119.914 0.088 0.000 3.166 171 V HA 0.343 4.463 4.120 -0.000 0.000 0.332 171 V C 0.166 176.323 176.094 0.105 0.000 1.434 171 V CA 0.057 62.438 62.300 0.135 0.000 1.121 171 V CB -0.631 31.331 31.823 0.232 0.000 1.062 171 V HN 0.187 nan 8.190 nan 0.000 0.489 172 S N 0.000 115.742 115.700 0.071 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.231 58.200 0.051 0.000 1.107 172 S CB 0.000 63.225 63.200 0.042 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517