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_P 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 0.000 176.023 176.300 -0.461 0.000 1.140 1 M CA 0.000 55.077 55.300 -0.372 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 F N 1.243 121.200 119.950 0.011 0.000 2.425 2 F HA 0.686 5.213 4.527 -0.000 0.000 0.331 2 F C 0.301 176.112 175.800 0.018 0.000 1.085 2 F CA -0.104 57.908 58.000 0.020 0.000 1.028 2 F CB 1.056 40.068 39.000 0.019 0.000 1.177 2 F HN 0.759 nan 8.300 nan 0.000 0.487 3 D N 0.546 121.088 120.400 0.236 0.000 2.440 3 D HA 0.495 5.135 4.640 -0.000 0.000 0.258 3 D C 0.852 177.193 176.300 0.068 0.000 1.092 3 D CA -0.588 53.484 54.000 0.121 0.000 1.016 3 D CB 0.802 41.664 40.800 0.102 0.000 1.141 3 D HN 0.521 nan 8.370 nan 0.000 0.552 4 A N -0.389 122.365 122.820 -0.110 0.000 1.940 4 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 4 A C 1.815 179.308 177.584 -0.152 0.000 1.176 4 A CA 1.157 53.084 52.037 -0.184 0.000 0.631 4 A CB -1.006 17.789 19.000 -0.341 0.000 0.814 4 A HN 0.515 nan 8.150 nan 0.000 0.446 5 F N -0.255 119.703 119.950 0.015 0.000 2.037 5 F HA -0.074 4.453 4.527 -0.000 0.000 0.291 5 F C 2.806 178.609 175.800 0.004 0.000 1.137 5 F CA 1.704 59.706 58.000 0.004 0.000 1.178 5 F CB -1.391 37.612 39.000 0.006 0.000 0.995 5 F HN 0.068 nan 8.300 nan 0.000 0.472 6 T N -0.012 114.721 114.554 0.298 0.000 2.760 6 T HA -0.286 4.064 4.350 -0.000 0.000 0.269 6 T C 1.989 176.728 174.700 0.066 0.000 1.047 6 T CA 1.889 64.116 62.100 0.212 0.000 1.139 6 T CB -0.285 68.755 68.868 0.287 0.000 0.855 6 T HN -0.007 nan 8.240 nan 0.000 0.471 7 K N 1.202 121.597 120.400 -0.009 0.000 1.991 7 K HA -0.077 4.243 4.320 -0.000 0.000 0.212 7 K C 2.019 178.457 176.600 -0.270 0.000 1.049 7 K CA 1.690 57.783 56.287 -0.324 0.000 0.932 7 K CB -0.990 31.419 32.500 -0.152 0.000 0.717 7 K HN 0.250 nan 8.250 nan 0.000 0.441 8 V N 1.283 121.135 119.914 -0.103 0.000 2.237 8 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 8 V C 2.433 178.491 176.094 -0.060 0.000 1.046 8 V CA 2.159 64.418 62.300 -0.068 0.000 1.007 8 V CB -1.419 30.399 31.823 -0.007 0.000 0.638 8 V HN 0.511 nan 8.190 nan 0.000 0.445 9 A N 0.498 123.313 122.820 -0.008 0.000 1.929 9 A HA -0.346 3.974 4.320 -0.000 0.000 0.221 9 A C 2.407 179.963 177.584 -0.047 0.000 1.211 9 A CA 3.161 55.196 52.037 -0.004 0.000 0.657 9 A CB -1.135 17.888 19.000 0.038 0.000 0.827 9 A HN 0.750 nan 8.150 nan 0.000 0.462 10 A N -1.604 121.136 122.820 -0.133 0.000 1.972 10 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 10 A C 2.079 179.578 177.584 -0.141 0.000 1.169 10 A CA 1.779 53.715 52.037 -0.167 0.000 0.635 10 A CB -0.424 18.287 19.000 -0.481 0.000 0.810 10 A HN 0.708 nan 8.150 nan 0.000 0.446 11 Q N -1.206 118.502 119.800 -0.153 0.000 2.302 11 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 11 Q C 2.262 178.228 176.000 -0.056 0.000 0.936 11 Q CA 0.796 56.537 55.803 -0.103 0.000 0.886 11 Q CB -0.160 28.514 28.738 -0.107 0.000 0.986 11 Q HN 0.661 nan 8.270 nan 0.000 0.487 12 A N 0.868 123.659 122.820 -0.047 0.000 1.929 12 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 12 A C 1.610 179.184 177.584 -0.017 0.000 1.176 12 A CA 1.659 53.680 52.037 -0.026 0.000 0.628 12 A CB -0.327 18.662 19.000 -0.019 0.000 0.816 12 A HN 0.343 nan 8.150 nan 0.000 0.444 13 D N -0.429 119.962 120.400 -0.016 0.000 2.149 13 D HA -0.147 4.492 4.640 -0.000 0.000 0.201 13 D C 2.102 178.400 176.300 -0.003 0.000 0.972 13 D CA 2.106 56.104 54.000 -0.004 0.000 0.835 13 D CB -0.157 40.647 40.800 0.007 0.000 0.966 13 D HN 0.432 nan 8.370 nan 0.000 0.476 14 T N -2.189 112.360 114.554 -0.008 0.000 2.977 14 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 14 T C 1.795 176.492 174.700 -0.005 0.000 1.105 14 T CA 0.629 62.727 62.100 -0.004 0.000 1.116 14 T CB -0.270 68.596 68.868 -0.004 0.000 0.878 14 T HN 0.111 nan 8.240 nan 0.000 0.509 15 R N 0.297 120.792 120.500 -0.009 0.000 2.300 15 R HA 0.309 4.649 4.340 -0.000 0.000 0.199 15 R C 1.918 178.216 176.300 -0.005 0.000 0.920 15 R CA 0.395 56.490 56.100 -0.007 0.000 1.046 15 R CB 0.006 30.300 30.300 -0.010 0.000 0.984 15 R HN 0.557 nan 8.270 nan 0.000 0.493 16 G N 1.816 110.614 108.800 -0.004 0.000 2.155 16 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 16 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 16 G C -0.142 174.756 174.900 -0.003 0.000 0.983 16 G CA 0.428 45.527 45.100 -0.002 0.000 0.676 16 G HN 0.386 nan 8.290 nan 0.000 0.528 17 E N -0.331 119.867 120.200 -0.005 0.000 2.227 17 E HA 0.682 5.032 4.350 -0.000 0.000 0.268 17 E C 1.062 177.659 176.600 -0.005 0.000 0.990 17 E CA -0.868 55.529 56.400 -0.005 0.000 0.856 17 E CB 0.711 30.408 29.700 -0.006 0.000 1.159 17 E HN 0.365 nan 8.360 nan 0.000 0.401 18 M N 1.104 120.702 119.600 -0.004 0.000 2.247 18 M HA 0.245 4.725 4.480 -0.000 0.000 0.326 18 M C -0.234 176.064 176.300 -0.003 0.000 1.134 18 M CA -0.859 54.438 55.300 -0.003 0.000 1.136 18 M CB 0.611 33.209 32.600 -0.004 0.000 1.454 18 M HN 0.178 nan 8.290 nan 0.000 0.467 19 V N 1.603 121.516 119.914 -0.001 0.000 2.673 19 V HA 0.033 4.153 4.120 -0.000 0.000 0.303 19 V C 0.805 176.900 176.094 0.002 0.000 1.046 19 V CA -0.433 61.867 62.300 0.002 0.000 1.126 19 V CB 0.538 32.367 31.823 0.009 0.000 0.934 19 V HN 1.029 nan 8.190 nan 0.000 0.487 20 S N 3.979 119.679 115.700 0.001 0.000 2.576 20 S HA 0.174 4.644 4.470 -0.000 0.000 0.276 20 S C 1.276 175.878 174.600 0.003 0.000 1.339 20 S CA -0.264 57.936 58.200 0.001 0.000 1.039 20 S CB 1.390 64.589 63.200 -0.001 0.000 0.902 20 S HN 0.833 nan 8.310 nan 0.000 0.516 21 V N 1.987 121.902 119.914 0.003 0.000 2.277 21 V HA -0.295 3.825 4.120 -0.000 0.000 0.255 21 V C 2.934 179.031 176.094 0.006 0.000 1.074 21 V CA 2.304 64.607 62.300 0.004 0.000 1.058 21 V CB -2.455 29.370 31.823 0.002 0.000 0.656 21 V HN 1.083 nan 8.190 nan 0.000 0.449 22 A N 1.194 124.016 122.820 0.004 0.000 1.881 22 A HA -0.368 3.952 4.320 -0.000 0.000 0.219 22 A C 2.271 179.859 177.584 0.007 0.000 1.215 22 A CA 2.868 54.907 52.037 0.004 0.000 0.648 22 A CB -0.781 18.220 19.000 0.001 0.000 0.832 22 A HN 0.796 nan 8.150 nan 0.000 0.455 23 Q N -0.684 119.121 119.800 0.007 0.000 2.245 23 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 23 Q C 1.987 178.002 176.000 0.025 0.000 0.955 23 Q CA 1.121 56.931 55.803 0.012 0.000 0.870 23 Q CB -0.320 28.423 28.738 0.007 0.000 0.945 23 Q HN 0.729 nan 8.270 nan 0.000 0.461 24 I N 1.600 122.185 120.570 0.025 0.000 2.286 24 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 24 I C 1.441 177.580 176.117 0.037 0.000 1.115 24 I CA 1.058 62.380 61.300 0.035 0.000 1.392 24 I CB -0.311 37.703 38.000 0.022 0.000 1.065 24 I HN 0.155 nan 8.210 nan 0.000 0.418 25 D N 1.343 121.757 120.400 0.023 0.000 2.097 25 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 25 D C 2.301 178.614 176.300 0.021 0.000 0.989 25 D CA 1.660 55.672 54.000 0.020 0.000 0.827 25 D CB -0.274 40.533 40.800 0.012 0.000 0.966 25 D HN 0.311 nan 8.370 nan 0.000 0.456 26 A N 0.592 123.422 122.820 0.016 0.000 1.917 26 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 26 A C 2.394 179.987 177.584 0.016 0.000 1.182 26 A CA 1.182 53.225 52.037 0.010 0.000 0.633 26 A CB -0.839 18.162 19.000 0.003 0.000 0.819 26 A HN 0.244 nan 8.150 nan 0.000 0.448 27 L N -1.319 119.929 121.223 0.041 0.000 2.109 27 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 27 L C 2.830 179.755 176.870 0.091 0.000 1.086 27 L CA 1.239 56.123 54.840 0.073 0.000 0.760 27 L CB -0.342 41.817 42.059 0.167 0.000 0.910 27 L HN 0.395 nan 8.230 nan 0.000 0.437 28 S N -0.842 114.903 115.700 0.076 0.000 2.419 28 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 28 S C 1.896 176.523 174.600 0.045 0.000 1.019 28 S CA 1.398 59.638 58.200 0.066 0.000 0.982 28 S CB -0.039 63.186 63.200 0.042 0.000 0.789 28 S HN 0.424 nan 8.310 nan 0.000 0.490 29 Q N -0.200 119.617 119.800 0.028 0.000 2.089 29 Q HA 0.024 4.364 4.340 -0.000 0.000 0.195 29 Q C 2.256 178.259 176.000 0.005 0.000 0.963 29 Q CA 0.728 56.539 55.803 0.014 0.000 0.834 29 Q CB -0.266 28.476 28.738 0.006 0.000 0.906 29 Q HN 0.476 nan 8.270 nan 0.000 0.452 30 M N 0.591 120.187 119.600 -0.007 0.000 2.144 30 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 30 M C 1.841 178.128 176.300 -0.022 0.000 1.067 30 M CA 1.336 56.615 55.300 -0.035 0.000 1.095 30 M CB -0.296 32.254 32.600 -0.083 0.000 1.365 30 M HN 0.177 nan 8.290 nan 0.000 0.406 31 V N 0.857 120.786 119.914 0.024 0.000 2.343 31 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 31 V C 2.758 178.872 176.094 0.033 0.000 1.051 31 V CA 1.778 64.114 62.300 0.059 0.000 1.036 31 V CB -1.491 30.405 31.823 0.122 0.000 0.654 31 V HN 0.639 nan 8.190 nan 0.000 0.451 32 A N 0.027 122.862 122.820 0.026 0.000 1.940 32 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 32 A C 1.974 179.565 177.584 0.011 0.000 1.176 32 A CA 1.726 53.774 52.037 0.018 0.000 0.631 32 A CB -0.388 18.621 19.000 0.015 0.000 0.814 32 A HN 0.682 nan 8.150 nan 0.000 0.446 33 E N 0.133 120.335 120.200 0.005 0.000 2.476 33 E HA 0.262 4.612 4.350 -0.000 0.000 0.191 33 E C 1.814 178.413 176.600 -0.001 0.000 1.064 33 E CA 0.284 56.685 56.400 0.001 0.000 0.866 33 E CB -0.239 29.460 29.700 -0.003 0.000 0.952 33 E HN 0.592 nan 8.360 nan 0.000 0.492 34 A N 2.675 125.494 122.820 -0.002 0.000 1.906 34 A HA -0.379 3.941 4.320 -0.000 0.000 0.222 34 A C 1.921 179.508 177.584 0.004 0.000 1.282 34 A CA 2.375 54.408 52.037 -0.008 0.000 0.675 34 A CB -0.984 18.019 19.000 0.005 0.000 0.838 34 A HN 0.354 nan 8.150 nan 0.000 0.469 35 N N -0.777 117.931 118.700 0.014 0.000 2.104 35 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 35 N C 1.806 177.333 175.510 0.027 0.000 1.024 35 N CA 1.537 54.601 53.050 0.022 0.000 0.853 35 N CB -0.180 38.320 38.487 0.022 0.000 1.008 35 N HN 0.569 nan 8.380 nan 0.000 0.424 36 K N 0.906 121.319 120.400 0.022 0.000 2.026 36 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 36 K C 2.131 178.753 176.600 0.037 0.000 1.048 36 K CA 0.816 57.119 56.287 0.026 0.000 0.929 36 K CB -0.172 32.340 32.500 0.019 0.000 0.713 36 K HN 0.169 nan 8.250 nan 0.000 0.439 37 R N 1.531 122.049 120.500 0.030 0.000 2.094 37 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 37 R C 2.304 178.648 176.300 0.073 0.000 1.137 37 R CA 1.493 57.619 56.100 0.044 0.000 0.943 37 R CB -0.403 29.903 30.300 0.010 0.000 0.850 37 R HN 0.127 nan 8.270 nan 0.000 0.433 38 L N 0.642 121.905 121.223 0.067 0.000 2.012 38 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 38 L C 2.239 179.168 176.870 0.099 0.000 1.073 38 L CA 1.505 56.410 54.840 0.109 0.000 0.748 38 L CB -0.732 41.385 42.059 0.097 0.000 0.891 38 L HN 0.308 nan 8.230 nan 0.000 0.431 39 D N 0.338 120.780 120.400 0.071 0.000 2.133 39 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 39 D C 2.190 178.532 176.300 0.069 0.000 0.997 39 D CA 1.626 55.662 54.000 0.061 0.000 0.840 39 D CB -0.002 40.826 40.800 0.045 0.000 0.947 39 D HN 0.369 nan 8.370 nan 0.000 0.452 40 A N 0.975 123.841 122.820 0.077 0.000 1.869 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 40 A C 2.639 180.284 177.584 0.102 0.000 1.203 40 A CA 1.903 53.993 52.037 0.089 0.000 0.638 40 A CB -1.034 18.026 19.000 0.099 0.000 0.831 40 A HN 0.163 nan 8.150 nan 0.000 0.450 41 V N 0.785 120.773 119.914 0.123 0.000 2.295 41 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 41 V C 2.494 178.640 176.094 0.086 0.000 1.049 41 V CA 2.499 64.875 62.300 0.128 0.000 1.024 41 V CB -1.109 30.838 31.823 0.206 0.000 0.648 41 V HN 0.811 nan 8.190 nan 0.000 0.447 42 N N 0.151 118.901 118.700 0.082 0.000 2.120 42 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 42 N C 1.923 177.460 175.510 0.045 0.000 1.024 42 N CA 1.645 54.729 53.050 0.056 0.000 0.852 42 N CB -0.197 38.323 38.487 0.056 0.000 1.003 42 N HN 0.339 nan 8.380 nan 0.000 0.424 43 R N -0.295 120.236 120.500 0.051 0.000 2.073 43 R HA 0.073 4.413 4.340 -0.000 0.000 0.234 43 R C 2.189 178.517 176.300 0.046 0.000 1.134 43 R CA 1.522 57.649 56.100 0.044 0.000 0.952 43 R CB -0.277 30.049 30.300 0.045 0.000 0.850 43 R HN 0.314 nan 8.270 nan 0.000 0.433 44 I N -0.435 120.172 120.570 0.062 0.000 2.202 44 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 44 I C 2.055 178.196 176.117 0.040 0.000 1.091 44 I CA 1.365 62.707 61.300 0.070 0.000 1.368 44 I CB -0.404 37.664 38.000 0.113 0.000 1.058 44 I HN 0.191 nan 8.210 nan 0.000 0.410 45 T N 0.917 115.485 114.554 0.025 0.000 2.665 45 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 45 T C 1.877 176.579 174.700 0.003 0.000 1.035 45 T CA 1.670 63.768 62.100 -0.002 0.000 1.151 45 T CB -0.395 68.466 68.868 -0.012 0.000 0.862 45 T HN 0.484 nan 8.240 nan 0.000 0.438 46 A N 0.851 123.679 122.820 0.013 0.000 2.239 46 A HA 0.061 4.381 4.320 -0.000 0.000 0.209 46 A C 1.599 179.189 177.584 0.011 0.000 1.171 46 A CA 0.912 52.955 52.037 0.011 0.000 0.768 46 A CB -0.431 18.578 19.000 0.015 0.000 0.790 46 A HN 0.571 nan 8.150 nan 0.000 0.478 47 N N -1.548 117.161 118.700 0.014 0.000 2.194 47 N HA 0.347 5.087 4.740 -0.000 0.000 0.231 47 N C 1.353 176.871 175.510 0.014 0.000 1.247 47 N CA 0.457 53.515 53.050 0.014 0.000 0.884 47 N CB 0.444 38.942 38.487 0.018 0.000 1.146 47 N HN 0.286 nan 8.380 nan 0.000 0.516 48 A N 0.802 123.628 122.820 0.009 0.000 1.896 48 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 48 A C 2.239 179.829 177.584 0.010 0.000 1.206 48 A CA 2.612 54.653 52.037 0.007 0.000 0.647 48 A CB -0.958 18.034 19.000 -0.015 0.000 0.828 48 A HN 0.430 nan 8.150 nan 0.000 0.455 49 S N -1.294 114.410 115.700 0.006 0.000 2.406 49 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 49 S C 1.839 176.446 174.600 0.011 0.000 1.020 49 S CA 1.621 59.826 58.200 0.009 0.000 0.965 49 S CB -1.156 62.048 63.200 0.007 0.000 0.798 49 S HN 0.592 nan 8.310 nan 0.000 0.488 50 T N 3.019 117.579 114.554 0.009 0.000 2.622 50 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 50 T C 1.960 176.663 174.700 0.005 0.000 1.047 50 T CA 1.508 63.613 62.100 0.007 0.000 1.159 50 T CB -0.946 67.925 68.868 0.005 0.000 0.863 50 T HN 0.264 nan 8.240 nan 0.000 0.422 51 V N 1.479 121.399 119.914 0.009 0.000 2.250 51 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 51 V C 2.724 178.823 176.094 0.009 0.000 1.060 51 V CA 1.798 64.105 62.300 0.011 0.000 1.030 51 V CB -1.003 30.842 31.823 0.037 0.000 0.643 51 V HN 0.334 nan 8.190 nan 0.000 0.445 52 V N 0.773 120.697 119.914 0.017 0.000 2.229 52 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 52 V C 2.742 178.836 176.094 0.001 0.000 1.042 52 V CA 2.356 64.665 62.300 0.015 0.000 1.000 52 V CB -1.064 30.773 31.823 0.023 0.000 0.637 52 V HN 0.756 nan 8.190 nan 0.000 0.446 53 S N 0.967 116.675 115.700 0.013 0.000 2.353 53 S HA -0.295 4.175 4.470 -0.000 0.000 0.222 53 S C 1.875 176.476 174.600 0.002 0.000 1.035 53 S CA 1.984 60.197 58.200 0.022 0.000 1.025 53 S CB -0.854 62.364 63.200 0.030 0.000 0.902 53 S HN 0.570 nan 8.310 nan 0.000 0.440 54 N N 2.800 121.496 118.700 -0.007 0.000 2.069 54 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 54 N C 2.081 177.560 175.510 -0.051 0.000 1.031 54 N CA 1.721 54.760 53.050 -0.019 0.000 0.852 54 N CB -1.215 37.261 38.487 -0.018 0.000 1.018 54 N HN 0.642 nan 8.380 nan 0.000 0.423 55 A N 0.951 123.734 122.820 -0.062 0.000 1.883 55 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 55 A C 2.391 179.861 177.584 -0.190 0.000 1.186 55 A CA 2.300 54.276 52.037 -0.100 0.000 0.624 55 A CB -1.042 17.915 19.000 -0.072 0.000 0.822 55 A HN 0.349 nan 8.150 nan 0.000 0.444 56 A N -0.325 122.376 122.820 -0.200 0.000 1.865 56 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 56 A C 2.272 179.496 177.584 -0.600 0.000 1.191 56 A CA 2.048 53.819 52.037 -0.444 0.000 0.623 56 A CB -0.571 18.339 19.000 -0.150 0.000 0.826 56 A HN 0.594 nan 8.150 nan 0.000 0.444 57 R N -0.436 119.972 120.500 -0.154 0.000 2.070 57 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 57 R C 2.339 178.606 176.300 -0.055 0.000 1.137 57 R CA 1.667 57.778 56.100 0.018 0.000 0.945 57 R CB -0.528 29.808 30.300 0.060 0.000 0.845 57 R HN 0.420 nan 8.270 nan 0.000 0.430 58 A N 1.265 124.030 122.820 -0.092 0.000 1.917 58 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 58 A C 2.080 179.592 177.584 -0.120 0.000 1.182 58 A CA 1.621 53.611 52.037 -0.079 0.000 0.633 58 A CB -0.750 18.209 19.000 -0.068 0.000 0.819 58 A HN 0.440 nan 8.150 nan 0.000 0.448 59 L N -1.331 119.736 121.223 -0.261 0.000 2.012 59 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 59 L C 2.160 178.931 176.870 -0.165 0.000 1.073 59 L CA 2.079 56.743 54.840 -0.294 0.000 0.748 59 L CB -0.786 40.982 42.059 -0.485 0.000 0.891 59 L HN 0.340 nan 8.230 nan 0.000 0.431 60 F N 0.050 120.000 119.950 0.001 0.000 2.146 60 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 60 F C 2.589 178.391 175.800 0.003 0.000 1.096 60 F CA 0.786 58.788 58.000 0.004 0.000 1.275 60 F CB -1.743 37.263 39.000 0.009 0.000 1.008 60 F HN 0.185 nan 8.300 nan 0.000 0.480 61 A N -0.132 122.787 122.820 0.166 0.000 1.917 61 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 61 A C 2.188 179.806 177.584 0.058 0.000 1.182 61 A CA 2.067 54.157 52.037 0.090 0.000 0.633 61 A CB -0.974 18.059 19.000 0.054 0.000 0.819 61 A HN 0.416 nan 8.150 nan 0.000 0.448 62 E N -0.983 119.237 120.200 0.035 0.000 2.204 62 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 62 E C 0.415 177.033 176.600 0.029 0.000 0.989 62 E CA 0.792 57.201 56.400 0.016 0.000 0.824 62 E CB 0.063 29.756 29.700 -0.012 0.000 0.756 62 E HN 0.688 nan 8.360 nan 0.000 0.477 63 Q N -0.804 119.031 119.800 0.059 0.000 3.484 63 Q HA 0.142 4.482 4.340 -0.000 0.000 0.255 63 Q C -2.276 173.778 176.000 0.090 0.000 0.909 63 Q CA -1.348 54.492 55.803 0.062 0.000 0.774 63 Q CB 1.679 30.452 28.738 0.058 0.000 1.431 63 Q HN 0.120 nan 8.270 nan 0.000 0.423 64 P HA -0.205 nan 4.420 nan 0.000 0.223 64 P C 1.394 178.717 177.300 0.038 0.000 1.151 64 P CA 0.939 64.076 63.100 0.061 0.000 0.787 64 P CB 0.288 32.009 31.700 0.035 0.000 0.788 65 Q N 0.200 120.019 119.800 0.031 0.000 2.226 65 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 65 Q C 1.909 177.921 176.000 0.020 0.000 0.975 65 Q CA 1.350 57.161 55.803 0.012 0.000 0.866 65 Q CB -1.512 27.231 28.738 0.008 0.000 0.915 65 Q HN 0.299 nan 8.270 nan 0.000 0.440 66 L N 0.824 122.079 121.223 0.053 0.000 2.042 66 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 66 L C 2.517 179.403 176.870 0.028 0.000 1.076 66 L CA 1.763 56.644 54.840 0.069 0.000 0.749 66 L CB -0.405 41.754 42.059 0.166 0.000 0.893 66 L HN 0.341 nan 8.230 nan 0.000 0.432 67 I N -3.859 116.707 120.570 -0.008 0.000 4.057 67 I HA 0.321 4.491 4.170 -0.000 0.000 0.334 67 I C 1.167 177.282 176.117 -0.003 0.000 1.308 67 I CA -0.452 60.816 61.300 -0.054 0.000 1.125 67 I CB -0.140 37.734 38.000 -0.209 0.000 1.034 67 I HN -0.056 nan 8.210 nan 0.000 0.401 68 A N 2.908 125.707 122.820 -0.035 0.000 2.531 68 A HA 0.319 4.639 4.320 -0.000 0.000 0.236 68 A C -2.232 175.212 177.584 -0.233 0.000 1.062 68 A CA -0.676 51.301 52.037 -0.100 0.000 0.760 68 A CB -0.822 18.131 19.000 -0.078 0.000 0.995 68 A HN 0.147 nan 8.150 nan 0.000 0.501 69 P HA 0.209 nan 4.420 nan 0.000 0.265 69 P C 1.181 178.164 177.300 -0.527 0.000 1.187 69 P CA 1.864 64.295 63.100 -1.115 0.000 0.766 69 P CB 0.551 31.716 31.700 -0.892 0.000 0.820 70 G N 1.423 109.992 108.800 -0.385 0.000 2.304 70 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 70 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 70 G C 0.700 175.598 174.900 -0.002 0.000 1.014 70 G CA 0.035 45.083 45.100 -0.086 0.000 0.619 70 G HN 0.904 nan 8.290 nan 0.000 0.525 71 G N -0.656 108.142 108.800 -0.003 0.000 2.634 71 G HA2 0.410 4.370 3.960 -0.000 0.000 0.255 71 G HA3 0.410 4.370 3.960 -0.000 0.000 0.255 71 G C 0.787 175.734 174.900 0.078 0.000 1.205 71 G CA 0.452 45.572 45.100 0.033 0.000 0.884 71 G HN 0.325 nan 8.290 nan 0.000 0.549 72 N N -0.089 118.643 118.700 0.053 0.000 2.520 72 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 72 N C 1.732 177.271 175.510 0.048 0.000 1.068 72 N CA 0.715 53.794 53.050 0.049 0.000 0.911 72 N CB 0.046 38.548 38.487 0.024 0.000 0.961 72 N HN 0.446 nan 8.380 nan 0.000 0.446 73 A N -0.562 122.285 122.820 0.045 0.000 2.431 73 A HA 0.077 4.397 4.320 -0.000 0.000 0.239 73 A C 0.081 177.642 177.584 -0.039 0.000 1.230 73 A CA -0.501 51.531 52.037 -0.009 0.000 0.928 73 A CB -0.106 18.868 19.000 -0.043 0.000 1.006 73 A HN 0.377 nan 8.150 nan 0.000 0.520 74 Y N 1.670 121.917 120.300 -0.089 0.000 2.379 74 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 74 Y C 0.767 176.630 175.900 -0.061 0.000 1.238 74 Y CA 1.225 59.274 58.100 -0.084 0.000 1.405 74 Y CB 0.269 38.694 38.460 -0.059 0.000 1.310 74 Y HN 0.712 nan 8.280 nan 0.000 0.569 75 T N 2.428 116.411 114.554 -0.953 0.000 0.542 75 T HA -0.167 4.183 4.350 -0.000 0.000 0.774 75 T C 0.509 175.002 174.700 -0.345 0.000 0.992 75 T CA 0.263 61.913 62.100 -0.750 0.000 4.076 75 T CB -1.258 67.269 68.868 -0.568 0.000 2.302 75 T HN 0.924 nan 8.240 nan 0.000 0.398 76 S N 3.389 118.933 115.700 -0.259 0.000 2.359 76 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 76 S C 1.863 176.400 174.600 -0.105 0.000 1.035 76 S CA 1.724 59.835 58.200 -0.149 0.000 1.018 76 S CB -0.757 62.377 63.200 -0.110 0.000 0.876 76 S HN 0.945 nan 8.310 nan 0.000 0.448 77 N N 1.226 119.866 118.700 -0.100 0.000 2.161 77 N HA -0.248 4.492 4.740 -0.000 0.000 0.199 77 N C 1.672 177.154 175.510 -0.047 0.000 0.990 77 N CA 2.079 55.091 53.050 -0.064 0.000 0.902 77 N CB -0.145 38.304 38.487 -0.064 0.000 1.074 77 N HN 0.382 nan 8.380 nan 0.000 0.556 78 R N -1.341 119.120 120.500 -0.066 0.000 2.075 78 R HA 0.022 4.362 4.340 -0.000 0.000 0.220 78 R C 2.163 178.449 176.300 -0.023 0.000 1.118 78 R CA 1.035 57.116 56.100 -0.032 0.000 0.986 78 R CB -0.425 29.857 30.300 -0.030 0.000 0.884 78 R HN 0.297 nan 8.270 nan 0.000 0.439 79 M N 1.645 121.205 119.600 -0.066 0.000 2.088 79 M HA -0.217 4.263 4.480 -0.000 0.000 0.256 79 M C 2.166 178.469 176.300 0.006 0.000 1.071 79 M CA 2.039 57.304 55.300 -0.059 0.000 1.097 79 M CB -0.596 31.934 32.600 -0.117 0.000 1.315 79 M HN 0.162 nan 8.290 nan 0.000 0.406 80 A N -0.357 122.458 122.820 -0.008 0.000 1.873 80 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 80 A C 2.429 180.035 177.584 0.036 0.000 1.193 80 A CA 2.871 54.916 52.037 0.013 0.000 0.629 80 A CB -1.679 17.320 19.000 -0.002 0.000 0.826 80 A HN 0.740 nan 8.150 nan 0.000 0.447 81 A N -1.190 121.650 122.820 0.033 0.000 1.940 81 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 81 A C 2.459 180.092 177.584 0.083 0.000 1.176 81 A CA 1.992 54.062 52.037 0.055 0.000 0.631 81 A CB -1.430 17.601 19.000 0.053 0.000 0.814 81 A HN 1.002 nan 8.150 nan 0.000 0.446 82 C N -0.635 118.719 119.300 0.089 0.000 2.466 82 C HA 0.075 4.535 4.460 -0.000 0.000 0.278 82 C C 2.569 177.636 174.990 0.129 0.000 1.288 82 C CA 0.925 60.015 59.018 0.119 0.000 1.722 82 C CB -1.526 26.306 27.740 0.154 0.000 2.017 82 C HN 0.574 nan 8.230 nan 0.000 0.488 83 L N 0.603 121.904 121.223 0.130 0.000 2.042 83 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 83 L C 3.105 180.021 176.870 0.077 0.000 1.076 83 L CA 1.875 56.780 54.840 0.108 0.000 0.749 83 L CB -0.905 41.213 42.059 0.098 0.000 0.893 83 L HN 0.396 nan 8.230 nan 0.000 0.432 84 R N 0.279 120.821 120.500 0.070 0.000 2.105 84 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 84 R C 1.766 178.110 176.300 0.073 0.000 1.135 84 R CA 2.019 58.155 56.100 0.059 0.000 0.967 84 R CB -0.167 30.165 30.300 0.054 0.000 0.861 84 R HN 0.367 nan 8.270 nan 0.000 0.442 85 D N 0.007 120.467 120.400 0.100 0.000 2.097 85 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 85 D C 2.025 178.391 176.300 0.111 0.000 0.984 85 D CA 1.114 55.191 54.000 0.128 0.000 0.826 85 D CB -0.124 40.797 40.800 0.201 0.000 0.973 85 D HN 0.134 nan 8.370 nan 0.000 0.460 86 M N 0.516 120.171 119.600 0.093 0.000 2.110 86 M HA -0.197 4.283 4.480 -0.000 0.000 0.257 86 M C 2.217 178.553 176.300 0.061 0.000 1.071 86 M CA 1.456 56.800 55.300 0.073 0.000 1.096 86 M CB -1.053 31.577 32.600 0.051 0.000 1.300 86 M HN 0.168 nan 8.290 nan 0.000 0.411 87 E N 0.552 120.778 120.200 0.044 0.000 2.085 87 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 87 E C 2.028 178.621 176.600 -0.013 0.000 0.994 87 E CA 1.288 57.695 56.400 0.013 0.000 0.801 87 E CB -0.097 29.607 29.700 0.006 0.000 0.743 87 E HN 0.490 nan 8.360 nan 0.000 0.453 88 I N 0.661 121.244 120.570 0.022 0.000 2.127 88 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 88 I C 2.460 178.626 176.117 0.082 0.000 1.075 88 I CA 1.067 62.393 61.300 0.044 0.000 1.334 88 I CB -0.211 37.868 38.000 0.132 0.000 1.040 88 I HN 0.177 nan 8.210 nan 0.000 0.405 89 I N -0.023 120.600 120.570 0.089 0.000 2.151 89 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 89 I C 2.460 178.563 176.117 -0.023 0.000 1.080 89 I CA 1.377 62.717 61.300 0.067 0.000 1.339 89 I CB -0.388 37.657 38.000 0.076 0.000 1.039 89 I HN 0.234 nan 8.210 nan 0.000 0.409 90 L N 0.847 122.054 121.223 -0.027 0.000 1.989 90 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 90 L C 2.660 179.404 176.870 -0.210 0.000 1.071 90 L CA 1.868 56.657 54.840 -0.084 0.000 0.749 90 L CB -0.646 41.422 42.059 0.014 0.000 0.890 90 L HN 0.107 nan 8.230 nan 0.000 0.431 91 R N -1.898 118.439 120.500 -0.272 0.000 2.094 91 R HA -0.266 4.074 4.340 -0.000 0.000 0.239 91 R C 2.344 178.130 176.300 -0.856 0.000 1.137 91 R CA 2.420 58.182 56.100 -0.563 0.000 0.943 91 R CB -0.660 29.271 30.300 -0.615 0.000 0.850 91 R HN 0.422 nan 8.270 nan 0.000 0.433 92 Y N 0.039 120.043 120.300 -0.493 0.000 2.128 92 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 92 Y C 2.407 178.131 175.900 -0.292 0.000 1.154 92 Y CA 1.487 59.374 58.100 -0.356 0.000 1.149 92 Y CB -0.641 37.729 38.460 -0.149 0.000 0.976 92 Y HN -0.103 nan 8.280 nan 0.000 0.505 93 V N 0.069 119.872 119.914 -0.185 0.000 2.250 93 V HA -0.429 3.691 4.120 -0.000 0.000 0.253 93 V C 2.574 178.537 176.094 -0.217 0.000 1.065 93 V CA 2.786 64.904 62.300 -0.302 0.000 1.039 93 V CB -1.522 29.911 31.823 -0.650 0.000 0.647 93 V HN 0.697 nan 8.190 nan 0.000 0.446 94 T N -2.083 112.338 114.554 -0.222 0.000 2.699 94 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 94 T C 1.817 176.539 174.700 0.036 0.000 1.036 94 T CA 2.129 64.175 62.100 -0.090 0.000 1.147 94 T CB -0.631 68.166 68.868 -0.119 0.000 0.862 94 T HN 0.412 nan 8.240 nan 0.000 0.446 95 Y N 2.429 122.680 120.300 -0.082 0.000 2.128 95 Y HA 0.107 4.657 4.550 -0.000 0.000 0.284 95 Y C 3.206 179.100 175.900 -0.010 0.000 1.154 95 Y CA 0.090 58.164 58.100 -0.042 0.000 1.149 95 Y CB -1.606 36.818 38.460 -0.060 0.000 0.976 95 Y HN 0.385 nan 8.280 nan 0.000 0.505 96 A N -0.010 122.811 122.820 0.001 0.000 1.873 96 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 96 A C 2.572 180.035 177.584 -0.201 0.000 1.193 96 A CA 2.457 54.287 52.037 -0.345 0.000 0.629 96 A CB -1.329 17.094 19.000 -0.963 0.000 0.826 96 A HN 0.230 nan 8.150 nan 0.000 0.447 97 V N -1.169 118.769 119.914 0.040 0.000 2.231 97 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 97 V C 2.288 178.516 176.094 0.223 0.000 1.054 97 V CA 2.456 64.927 62.300 0.285 0.000 1.015 97 V CB -1.062 30.921 31.823 0.267 0.000 0.638 97 V HN 0.635 nan 8.190 nan 0.000 0.444 98 F N 1.094 121.089 119.950 0.075 0.000 2.087 98 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 98 F C 2.139 177.961 175.800 0.036 0.000 1.100 98 F CA 2.028 60.065 58.000 0.061 0.000 1.226 98 F CB -0.232 38.812 39.000 0.073 0.000 0.983 98 F HN 0.110 nan 8.300 nan 0.000 0.479 99 A N -0.474 122.427 122.820 0.136 0.000 2.178 99 A HA 0.325 4.645 4.320 -0.000 0.000 0.211 99 A C 1.699 179.253 177.584 -0.050 0.000 1.157 99 A CA 0.701 52.741 52.037 0.004 0.000 0.780 99 A CB -1.182 17.883 19.000 0.107 0.000 0.828 99 A HN 0.976 nan 8.150 nan 0.000 0.476 100 G N -0.590 108.214 108.800 0.007 0.000 2.249 100 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.273 100 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.273 100 G C -0.278 174.664 174.900 0.069 0.000 1.036 100 G CA 0.717 45.840 45.100 0.039 0.000 0.824 100 G HN 0.746 nan 8.290 nan 0.000 0.504 101 D N -2.265 118.174 120.400 0.065 0.000 2.886 101 D HA 0.650 5.290 4.640 -0.000 0.000 0.216 101 D C 0.914 177.197 176.300 -0.028 0.000 1.256 101 D CA 0.380 54.428 54.000 0.080 0.000 0.844 101 D CB 0.646 41.506 40.800 0.101 0.000 1.669 101 D HN 0.474 nan 8.370 nan 0.000 0.513 102 A N 1.862 124.705 122.820 0.038 0.000 2.125 102 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 102 A C 2.010 179.571 177.584 -0.038 0.000 1.156 102 A CA 1.831 53.834 52.037 -0.057 0.000 0.671 102 A CB -0.722 18.357 19.000 0.132 0.000 0.794 102 A HN 0.610 nan 8.150 nan 0.000 0.459 103 S N 0.646 116.365 115.700 0.032 0.000 2.374 103 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 103 S C 2.099 176.682 174.600 -0.029 0.000 1.037 103 S CA 1.503 59.717 58.200 0.024 0.000 1.024 103 S CB -0.934 62.309 63.200 0.073 0.000 0.861 103 S HN 1.008 nan 8.310 nan 0.000 0.456 104 A N 1.945 124.757 122.820 -0.014 0.000 1.892 104 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 104 A C 2.292 179.885 177.584 0.016 0.000 1.188 104 A CA 1.905 53.966 52.037 0.040 0.000 0.631 104 A CB -0.930 18.152 19.000 0.137 0.000 0.822 104 A HN 0.579 nan 8.150 nan 0.000 0.447 105 L N -0.760 120.450 121.223 -0.022 0.000 2.023 105 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 105 L C 2.231 179.020 176.870 -0.136 0.000 1.073 105 L CA 2.196 56.986 54.840 -0.084 0.000 0.745 105 L CB -0.593 41.407 42.059 -0.098 0.000 0.900 105 L HN 0.309 nan 8.230 nan 0.000 0.435 106 E N 0.238 120.389 120.200 -0.082 0.000 2.085 106 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 106 E C 1.872 178.413 176.600 -0.099 0.000 0.994 106 E CA 1.607 57.967 56.400 -0.067 0.000 0.801 106 E CB -0.306 29.382 29.700 -0.020 0.000 0.743 106 E HN 0.605 nan 8.360 nan 0.000 0.453 107 D N -0.107 120.229 120.400 -0.107 0.000 2.144 107 D HA -0.024 4.616 4.640 -0.000 0.000 0.207 107 D C 1.695 177.899 176.300 -0.160 0.000 0.970 107 D CA 0.767 54.699 54.000 -0.113 0.000 0.853 107 D CB -0.135 40.604 40.800 -0.102 0.000 1.007 107 D HN 0.098 nan 8.370 nan 0.000 0.469 108 R N -0.670 119.691 120.500 -0.230 0.000 2.317 108 R HA 0.225 4.565 4.340 -0.000 0.000 0.208 108 R C 1.119 177.097 176.300 -0.536 0.000 0.914 108 R CA -0.014 55.902 56.100 -0.306 0.000 1.060 108 R CB 0.515 30.691 30.300 -0.206 0.000 1.015 108 R HN 0.205 nan 8.270 nan 0.000 0.498 109 C N -1.315 117.681 119.300 -0.507 0.000 3.108 109 C HA 0.231 4.691 4.460 -0.000 0.000 0.459 109 C C 1.902 176.732 174.990 -0.267 0.000 1.439 109 C CA -0.205 58.510 59.018 -0.506 0.000 2.376 109 C CB -0.267 26.994 27.740 -0.797 0.000 2.844 109 C HN 0.347 nan 8.230 nan 0.000 0.516 110 L N 2.044 123.146 121.223 -0.201 0.000 2.156 110 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 110 L C 0.735 177.539 176.870 -0.109 0.000 1.095 110 L CA 1.046 55.814 54.840 -0.120 0.000 0.770 110 L CB -0.925 41.091 42.059 -0.071 0.000 0.914 110 L HN 0.498 nan 8.230 nan 0.000 0.439 111 N N 0.791 119.423 118.700 -0.114 0.000 2.440 111 N HA 0.120 4.860 4.740 -0.000 0.000 0.265 111 N C 1.020 176.472 175.510 -0.097 0.000 1.239 111 N CA 1.144 54.142 53.050 -0.088 0.000 0.909 111 N CB 0.782 39.220 38.487 -0.082 0.000 1.066 111 N HN 0.325 nan 8.380 nan 0.000 0.474 112 G N 2.705 111.458 108.800 -0.078 0.000 2.212 112 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 112 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 112 G C 0.820 175.646 174.900 -0.123 0.000 0.978 112 G CA 0.546 45.596 45.100 -0.082 0.000 0.632 112 G HN 0.588 nan 8.290 nan 0.000 0.537 113 L N 1.128 122.255 121.223 -0.159 0.000 2.012 113 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 113 L C 2.783 179.500 176.870 -0.254 0.000 1.073 113 L CA 3.088 57.761 54.840 -0.278 0.000 0.748 113 L CB -0.652 41.239 42.059 -0.279 0.000 0.891 113 L HN 0.483 nan 8.230 nan 0.000 0.431 114 R N -0.338 120.108 120.500 -0.091 0.000 2.103 114 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 114 R C 1.963 178.274 176.300 0.018 0.000 1.142 114 R CA 1.937 58.044 56.100 0.011 0.000 0.960 114 R CB -0.353 29.964 30.300 0.028 0.000 0.858 114 R HN 0.633 nan 8.270 nan 0.000 0.439 115 E N -0.442 119.745 120.200 -0.022 0.000 2.216 115 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 115 E C 1.722 178.312 176.600 -0.018 0.000 0.988 115 E CA 1.381 57.776 56.400 -0.008 0.000 0.834 115 E CB -0.455 29.237 29.700 -0.013 0.000 0.772 115 E HN 0.326 nan 8.360 nan 0.000 0.479 116 T N 1.057 115.561 114.554 -0.084 0.000 2.746 116 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 116 T C 1.558 176.264 174.700 0.010 0.000 1.039 116 T CA 1.288 63.336 62.100 -0.087 0.000 1.142 116 T CB -0.362 68.391 68.868 -0.192 0.000 0.866 116 T HN 0.124 nan 8.240 nan 0.000 0.444 117 Y N 1.340 121.646 120.300 0.009 0.000 2.163 117 Y HA -0.033 4.517 4.550 -0.000 0.000 0.288 117 Y C 3.063 178.972 175.900 0.015 0.000 1.136 117 Y CA 0.203 58.312 58.100 0.015 0.000 1.147 117 Y CB -1.195 37.276 38.460 0.017 0.000 0.987 117 Y HN 0.160 nan 8.280 nan 0.000 0.509 118 S N -0.227 115.576 115.700 0.172 0.000 2.353 118 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 118 S C 2.354 176.999 174.600 0.075 0.000 1.035 118 S CA 1.427 59.687 58.200 0.100 0.000 1.025 118 S CB -0.629 62.612 63.200 0.068 0.000 0.902 118 S HN 0.461 nan 8.310 nan 0.000 0.440 119 A N 0.793 123.650 122.820 0.062 0.000 1.972 119 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 119 A C 2.178 179.795 177.584 0.055 0.000 1.169 119 A CA 1.357 53.422 52.037 0.046 0.000 0.635 119 A CB -0.630 18.387 19.000 0.029 0.000 0.810 119 A HN 0.583 nan 8.150 nan 0.000 0.446 120 L N -1.879 119.393 121.223 0.081 0.000 2.240 120 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 120 L C 1.762 178.675 176.870 0.072 0.000 1.106 120 L CA 0.802 55.691 54.840 0.083 0.000 0.793 120 L CB -0.155 41.980 42.059 0.126 0.000 0.927 120 L HN 0.605 nan 8.230 nan 0.000 0.446 121 G N -0.164 108.681 108.800 0.075 0.000 2.131 121 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.201 121 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.201 121 G C 0.194 175.117 174.900 0.037 0.000 1.000 121 G CA 0.037 45.168 45.100 0.051 0.000 0.680 121 G HN 0.210 nan 8.290 nan 0.000 0.514 122 T N 3.157 117.739 114.554 0.046 0.000 2.832 122 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 122 T C -1.954 172.687 174.700 -0.098 0.000 0.968 122 T CA -0.582 61.483 62.100 -0.059 0.000 1.107 122 T CB 1.904 70.667 68.868 -0.174 0.000 0.916 122 T HN 0.202 nan 8.240 nan 0.000 0.517 123 P HA 0.198 nan 4.420 nan 0.000 0.279 123 P C 1.111 178.333 177.300 -0.131 0.000 1.318 123 P CA -0.238 62.816 63.100 -0.077 0.000 0.819 123 P CB 0.730 32.404 31.700 -0.044 0.000 0.927 124 G N 3.996 112.750 108.800 -0.077 0.000 2.476 124 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 124 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 124 G C 1.586 176.466 174.900 -0.034 0.000 1.164 124 G CA 1.141 46.214 45.100 -0.044 0.000 0.768 124 G HN 0.526 nan 8.290 nan 0.000 0.560 125 S N 0.705 116.397 115.700 -0.013 0.000 2.387 125 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 125 S C 2.427 177.016 174.600 -0.019 0.000 1.035 125 S CA 1.866 60.064 58.200 -0.004 0.000 1.014 125 S CB -0.506 62.694 63.200 0.000 0.000 0.836 125 S HN 0.289 nan 8.310 nan 0.000 0.466 126 S N 1.623 117.300 115.700 -0.039 0.000 2.343 126 S HA -0.047 4.423 4.470 -0.000 0.000 0.219 126 S C 2.078 176.643 174.600 -0.059 0.000 1.033 126 S CA 1.268 59.440 58.200 -0.045 0.000 1.014 126 S CB -0.762 62.412 63.200 -0.042 0.000 0.915 126 S HN 0.435 nan 8.310 nan 0.000 0.435 127 V N 2.559 122.417 119.914 -0.094 0.000 2.250 127 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 127 V C 2.690 178.783 176.094 -0.002 0.000 1.060 127 V CA 1.929 64.186 62.300 -0.071 0.000 1.030 127 V CB -1.474 30.274 31.823 -0.125 0.000 0.643 127 V HN 0.558 nan 8.190 nan 0.000 0.445 128 A N -0.251 122.577 122.820 0.013 0.000 1.884 128 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 128 A C 2.412 180.006 177.584 0.017 0.000 1.197 128 A CA 2.604 54.661 52.037 0.034 0.000 0.637 128 A CB -0.954 18.066 19.000 0.034 0.000 0.827 128 A HN 0.358 nan 8.150 nan 0.000 0.450 129 V N -0.147 119.762 119.914 -0.009 0.000 2.287 129 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 129 V C 2.830 178.901 176.094 -0.039 0.000 1.053 129 V CA 2.090 64.375 62.300 -0.025 0.000 1.027 129 V CB -1.567 30.234 31.823 -0.036 0.000 0.646 129 V HN 0.664 nan 8.190 nan 0.000 0.447 130 G N -0.238 108.531 108.800 -0.052 0.000 2.446 130 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 130 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 130 G C 1.684 176.579 174.900 -0.008 0.000 1.168 130 G CA 1.335 46.395 45.100 -0.066 0.000 0.771 130 G HN 0.377 nan 8.290 nan 0.000 0.551 131 V N 1.663 121.603 119.914 0.044 0.000 2.255 131 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 131 V C 3.201 179.350 176.094 0.091 0.000 1.051 131 V CA 2.161 64.538 62.300 0.128 0.000 1.018 131 V CB -1.248 30.672 31.823 0.163 0.000 0.641 131 V HN 0.457 nan 8.190 nan 0.000 0.445 132 G N -0.327 108.494 108.800 0.035 0.000 2.469 132 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 132 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 132 G C 1.657 176.502 174.900 -0.091 0.000 1.150 132 G CA 1.184 46.269 45.100 -0.025 0.000 0.763 132 G HN 0.496 nan 8.290 nan 0.000 0.561 133 K N -0.535 119.820 120.400 -0.075 0.000 2.097 133 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 133 K C 2.653 179.178 176.600 -0.124 0.000 1.049 133 K CA 1.127 57.357 56.287 -0.095 0.000 0.933 133 K CB -0.198 32.251 32.500 -0.085 0.000 0.717 133 K HN 0.311 nan 8.250 nan 0.000 0.442 134 M N 0.829 120.367 119.600 -0.104 0.000 2.132 134 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 134 M C 2.295 178.331 176.300 -0.440 0.000 1.065 134 M CA 1.429 56.663 55.300 -0.109 0.000 1.122 134 M CB -0.117 32.549 32.600 0.110 0.000 1.365 134 M HN 0.015 nan 8.290 nan 0.000 0.411 135 K N 0.709 120.657 120.400 -0.753 0.000 2.020 135 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 135 K C 1.746 177.958 176.600 -0.648 0.000 1.050 135 K CA 1.816 57.297 56.287 -1.343 0.000 0.929 135 K CB -0.183 31.848 32.500 -0.782 0.000 0.714 135 K HN 0.404 nan 8.250 nan 0.000 0.443 136 E N -0.485 119.504 120.200 -0.352 0.000 2.051 136 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 136 E C 1.892 178.389 176.600 -0.172 0.000 0.991 136 E CA 1.145 57.420 56.400 -0.208 0.000 0.799 136 E CB -0.078 29.539 29.700 -0.139 0.000 0.748 136 E HN 0.451 nan 8.360 nan 0.000 0.449 137 A N 1.027 123.748 122.820 -0.165 0.000 1.929 137 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 137 A C 2.296 179.825 177.584 -0.092 0.000 1.176 137 A CA 1.418 53.393 52.037 -0.104 0.000 0.628 137 A CB -0.409 18.546 19.000 -0.076 0.000 0.816 137 A HN 0.309 nan 8.150 nan 0.000 0.444 138 A N 0.061 122.796 122.820 -0.142 0.000 1.858 138 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 138 A C 2.174 179.732 177.584 -0.042 0.000 1.190 138 A CA 1.504 53.509 52.037 -0.053 0.000 0.617 138 A CB -0.676 18.312 19.000 -0.020 0.000 0.827 138 A HN 0.457 nan 8.150 nan 0.000 0.443 139 L N -0.744 120.412 121.223 -0.112 0.000 1.989 139 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 139 L C 3.164 180.011 176.870 -0.038 0.000 1.071 139 L CA 1.259 56.062 54.840 -0.062 0.000 0.749 139 L CB -0.676 41.327 42.059 -0.094 0.000 0.890 139 L HN 0.461 nan 8.230 nan 0.000 0.431 140 A N 0.196 122.984 122.820 -0.052 0.000 1.917 140 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 140 A C 2.204 179.779 177.584 -0.016 0.000 1.182 140 A CA 1.896 53.913 52.037 -0.033 0.000 0.633 140 A CB -0.777 18.201 19.000 -0.037 0.000 0.819 140 A HN 0.410 nan 8.150 nan 0.000 0.448 141 I N -0.293 120.270 120.570 -0.012 0.000 2.315 141 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 141 I C 2.574 178.700 176.117 0.015 0.000 1.117 141 I CA 1.567 62.869 61.300 0.004 0.000 1.404 141 I CB -0.279 37.727 38.000 0.011 0.000 1.071 141 I HN 0.390 nan 8.210 nan 0.000 0.419 142 V N 0.240 120.167 119.914 0.022 0.000 2.379 142 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 142 V C 1.918 178.023 176.094 0.019 0.000 1.044 142 V CA 1.803 64.121 62.300 0.030 0.000 1.036 142 V CB -0.706 31.146 31.823 0.048 0.000 0.664 142 V HN 0.385 nan 8.190 nan 0.000 0.453 143 N N 1.129 119.834 118.700 0.009 0.000 2.520 143 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 143 N C 0.467 175.978 175.510 0.002 0.000 1.068 143 N CA 1.091 54.143 53.050 0.003 0.000 0.911 143 N CB -0.614 37.870 38.487 -0.004 0.000 0.961 143 N HN 0.764 nan 8.380 nan 0.000 0.446 144 D N 1.306 121.708 120.400 0.003 0.000 2.417 144 D HA 0.042 4.682 4.640 -0.000 0.000 0.250 144 D C -1.587 174.716 176.300 0.005 0.000 1.166 144 D CA -1.468 52.533 54.000 0.002 0.000 0.881 144 D CB 1.191 41.992 40.800 0.002 0.000 1.164 144 D HN 0.043 nan 8.370 nan 0.000 0.467 145 P HA 0.133 nan 4.420 nan 0.000 0.236 145 P C -0.188 177.115 177.300 0.005 0.000 1.177 145 P CA -0.010 63.093 63.100 0.005 0.000 0.773 145 P CB 0.078 31.779 31.700 0.003 0.000 0.878 146 A N 0.612 123.435 122.820 0.005 0.000 2.555 146 A HA 0.380 4.700 4.320 -0.000 0.000 0.233 146 A C 1.620 179.208 177.584 0.008 0.000 1.060 146 A CA 0.630 52.671 52.037 0.006 0.000 0.759 146 A CB -1.230 17.773 19.000 0.005 0.000 0.995 146 A HN 0.351 nan 8.150 nan 0.000 0.506 147 G N 0.295 109.099 108.800 0.008 0.000 2.337 147 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.290 147 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.290 147 G C 0.034 174.941 174.900 0.011 0.000 1.003 147 G CA 1.107 46.213 45.100 0.009 0.000 0.825 147 G HN 1.149 nan 8.290 nan 0.000 0.509 148 I N -0.947 119.630 120.570 0.011 0.000 2.994 148 I HA 0.367 4.537 4.170 -0.000 0.000 0.306 148 I C 0.394 176.518 176.117 0.011 0.000 1.195 148 I CA -0.905 60.402 61.300 0.013 0.000 1.001 148 I CB 1.828 39.837 38.000 0.015 0.000 1.244 148 I HN -0.002 nan 8.210 nan 0.000 0.437 149 T N 5.981 120.542 114.554 0.012 0.000 2.871 149 T HA 0.163 4.513 4.350 -0.000 0.000 0.296 149 T C -2.335 172.371 174.700 0.009 0.000 0.998 149 T CA -0.366 61.740 62.100 0.010 0.000 1.162 149 T CB -0.109 68.765 68.868 0.011 0.000 0.947 149 T HN 0.281 nan 8.240 nan 0.000 0.536 150 P HA 0.562 nan 4.420 nan 0.000 0.275 150 P C 0.186 177.490 177.300 0.006 0.000 1.228 150 P CA -0.187 62.917 63.100 0.006 0.000 0.786 150 P CB 0.853 32.556 31.700 0.005 0.000 0.927 151 G N 0.369 109.172 108.800 0.006 0.000 2.428 151 G HA2 0.373 4.333 3.960 -0.000 0.000 0.304 151 G HA3 0.373 4.333 3.960 -0.000 0.000 0.304 151 G C -2.032 172.871 174.900 0.004 0.000 1.303 151 G CA -0.584 44.519 45.100 0.005 0.000 0.825 151 G HN 0.507 nan 8.290 nan 0.000 0.484 152 D N -1.290 119.112 120.400 0.003 0.000 2.274 152 D HA 0.507 5.147 4.640 -0.000 0.000 0.239 152 D C 0.420 176.721 176.300 0.002 0.000 1.104 152 D CA -0.360 53.641 54.000 0.001 0.000 0.840 152 D CB 1.143 41.942 40.800 -0.001 0.000 1.100 152 D HN 0.336 nan 8.370 nan 0.000 0.477 153 C N 2.965 122.266 119.300 0.003 0.000 2.760 153 C HA 0.141 4.601 4.460 -0.000 0.000 0.293 153 C C 2.103 177.093 174.990 0.000 0.000 1.383 153 C CA 0.125 59.146 59.018 0.004 0.000 1.771 153 C CB -1.591 26.155 27.740 0.009 0.000 2.353 153 C HN 0.788 nan 8.230 nan 0.000 0.578 154 S N 1.153 116.851 115.700 -0.004 0.000 2.406 154 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 154 S C 1.977 176.569 174.600 -0.013 0.000 1.020 154 S CA 1.225 59.420 58.200 -0.008 0.000 0.965 154 S CB -0.214 62.981 63.200 -0.008 0.000 0.798 154 S HN 0.572 nan 8.310 nan 0.000 0.488 155 A N 2.228 125.040 122.820 -0.013 0.000 1.858 155 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 155 A C 2.227 179.795 177.584 -0.027 0.000 1.190 155 A CA 1.567 53.592 52.037 -0.020 0.000 0.617 155 A CB -1.158 17.831 19.000 -0.018 0.000 0.827 155 A HN 0.498 nan 8.150 nan 0.000 0.443 156 L N -0.011 121.203 121.223 -0.015 0.000 1.997 156 L HA -0.224 4.115 4.340 -0.000 0.000 0.216 156 L C 2.821 179.684 176.870 -0.011 0.000 1.074 156 L CA 2.461 57.295 54.840 -0.009 0.000 0.763 156 L CB -1.003 41.063 42.059 0.011 0.000 0.890 156 L HN 0.420 nan 8.230 nan 0.000 0.434 157 A N -1.970 120.849 122.820 -0.003 0.000 1.927 157 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 157 A C 2.554 180.126 177.584 -0.019 0.000 1.185 157 A CA 2.467 54.504 52.037 -0.001 0.000 0.639 157 A CB -1.240 17.757 19.000 -0.004 0.000 0.820 157 A HN 0.546 nan 8.150 nan 0.000 0.451 158 S N -1.274 114.404 115.700 -0.036 0.000 2.368 158 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 158 S C 2.041 176.584 174.600 -0.095 0.000 1.029 158 S CA 1.458 59.628 58.200 -0.050 0.000 0.988 158 S CB -0.312 62.862 63.200 -0.044 0.000 0.838 158 S HN 0.694 nan 8.310 nan 0.000 0.462 159 E N 0.367 120.488 120.200 -0.132 0.000 2.058 159 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 159 E C 1.976 178.307 176.600 -0.449 0.000 0.997 159 E CA 1.550 57.776 56.400 -0.290 0.000 0.801 159 E CB -0.238 29.322 29.700 -0.235 0.000 0.746 159 E HN 0.587 nan 8.360 nan 0.000 0.450 160 I N 0.914 121.378 120.570 -0.178 0.000 2.226 160 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 160 I C 2.641 178.842 176.117 0.140 0.000 1.100 160 I CA 0.975 62.288 61.300 0.021 0.000 1.374 160 I CB -0.427 37.673 38.000 0.168 0.000 1.057 160 I HN 0.185 nan 8.210 nan 0.000 0.413 161 A N 1.167 124.028 122.820 0.068 0.000 1.892 161 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 161 A C 2.453 180.090 177.584 0.088 0.000 1.188 161 A CA 2.199 54.290 52.037 0.091 0.000 0.631 161 A CB -1.593 17.413 19.000 0.010 0.000 0.822 161 A HN 0.480 nan 8.150 nan 0.000 0.447 162 G N -1.260 107.505 108.800 -0.058 0.000 2.491 162 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 1.425 176.363 174.900 0.064 0.000 1.180 162 G CA 1.376 46.440 45.100 -0.062 0.000 0.774 162 G HN 0.510 nan 8.290 nan 0.000 0.562 163 Y N 0.325 120.671 120.300 0.077 0.000 2.070 163 Y HA -0.048 4.502 4.550 -0.000 0.000 0.280 163 Y C 2.655 178.559 175.900 0.006 0.000 1.148 163 Y CA 0.594 58.700 58.100 0.009 0.000 1.125 163 Y CB -1.457 36.967 38.460 -0.060 0.000 0.975 163 Y HN 0.169 nan 8.280 nan 0.000 0.492 164 F N 0.654 120.714 119.950 0.183 0.000 2.063 164 F HA -0.313 4.214 4.527 -0.000 0.000 0.298 164 F C 2.269 178.114 175.800 0.076 0.000 1.105 164 F CA 2.072 60.133 58.000 0.102 0.000 1.215 164 F CB -0.841 38.197 39.000 0.064 0.000 0.972 164 F HN 0.057 nan 8.300 nan 0.000 0.483 165 D N -0.247 120.311 120.400 0.264 0.000 2.133 165 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 165 D C 2.356 178.729 176.300 0.122 0.000 0.997 165 D CA 1.497 55.588 54.000 0.152 0.000 0.840 165 D CB -0.395 40.465 40.800 0.100 0.000 0.947 165 D HN 0.393 nan 8.370 nan 0.000 0.452 166 R N 0.794 121.369 120.500 0.125 0.000 2.115 166 R HA 0.143 4.483 4.340 -0.000 0.000 0.226 166 R C 2.154 178.504 176.300 0.084 0.000 1.100 166 R CA 1.133 57.291 56.100 0.096 0.000 0.980 166 R CB -0.490 29.869 30.300 0.097 0.000 0.875 166 R HN 0.055 nan 8.270 nan 0.000 0.445 167 A N 2.245 125.121 122.820 0.092 0.000 1.873 167 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 167 A C 2.616 180.255 177.584 0.092 0.000 1.193 167 A CA 2.148 54.229 52.037 0.073 0.000 0.629 167 A CB -0.933 18.106 19.000 0.065 0.000 0.826 167 A HN 0.527 nan 8.150 nan 0.000 0.447 168 A N -0.244 122.645 122.820 0.114 0.000 1.865 168 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 168 A C 2.577 180.208 177.584 0.079 0.000 1.191 168 A CA 2.649 54.746 52.037 0.100 0.000 0.623 168 A CB -1.297 17.762 19.000 0.099 0.000 0.826 168 A HN 1.287 nan 8.150 nan 0.000 0.444 169 A N -0.177 122.686 122.820 0.072 0.000 1.917 169 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 169 A C 2.385 180.002 177.584 0.055 0.000 1.182 169 A CA 2.321 54.393 52.037 0.057 0.000 0.633 169 A CB -1.051 17.982 19.000 0.053 0.000 0.819 169 A HN 1.290 nan 8.150 nan 0.000 0.448 170 A N -0.596 122.258 122.820 0.057 0.000 2.248 170 A HA 0.212 4.532 4.320 -0.000 0.000 0.210 170 A C 1.548 179.168 177.584 0.061 0.000 1.174 170 A CA 1.542 53.606 52.037 0.045 0.000 0.750 170 A CB -0.686 18.330 19.000 0.027 0.000 0.780 170 A HN 1.302 nan 8.150 nan 0.000 0.478 171 V N -4.254 115.714 119.914 0.090 0.000 3.166 171 V HA 0.341 4.461 4.120 -0.000 0.000 0.332 171 V C 0.222 176.379 176.094 0.105 0.000 1.434 171 V CA 0.112 62.495 62.300 0.138 0.000 1.121 171 V CB -0.522 31.441 31.823 0.233 0.000 1.062 171 V HN 0.179 nan 8.190 nan 0.000 0.489 172 S N 0.000 115.742 115.700 0.070 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.050 0.000 1.107 172 S CB 0.000 63.224 63.200 0.040 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517