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 2z5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTPDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 S N -0.457 115.236 115.700 -0.012 0.000 2.536 2 S HA 0.528 4.997 4.470 -0.002 0.000 0.271 2 S C -0.758 173.830 174.600 -0.020 0.000 1.134 2 S CA -0.508 57.680 58.200 -0.020 0.000 0.897 2 S CB 1.925 65.111 63.200 -0.024 0.000 1.094 2 S HN 0.739 nan 8.310 nan 0.000 0.473 3 Q N 2.624 122.409 119.800 -0.026 0.000 2.219 3 Q HA 0.344 4.683 4.340 -0.002 0.000 0.209 3 Q C 1.129 177.111 176.000 -0.031 0.000 0.854 3 Q CA 0.129 55.918 55.803 -0.024 0.000 0.960 3 Q CB 0.270 28.995 28.738 -0.021 0.000 1.116 3 Q HN 0.842 nan 8.270 nan 0.000 0.500 4 I N -4.044 116.501 120.570 -0.042 0.000 4.456 4 I HA 0.290 4.459 4.170 -0.002 0.000 0.329 4 I C 0.683 176.761 176.117 -0.066 0.000 1.313 4 I CA -0.527 60.738 61.300 -0.058 0.000 1.205 4 I CB 0.424 38.378 38.000 -0.077 0.000 1.179 4 I HN -0.145 nan 8.210 nan 0.000 0.419 5 R N 3.161 123.630 120.500 -0.051 0.000 2.484 5 R HA 0.161 4.500 4.340 -0.002 0.000 0.293 5 R C -0.488 175.802 176.300 -0.017 0.000 1.023 5 R CA 0.507 56.584 56.100 -0.038 0.000 1.037 5 R CB 0.383 30.687 30.300 0.007 0.000 0.951 5 R HN 0.514 nan 8.270 nan 0.000 0.418 6 Q N 3.759 123.550 119.800 -0.014 0.000 2.281 6 Q HA 0.050 4.389 4.340 -0.002 0.000 0.263 6 Q C -0.978 175.041 176.000 0.030 0.000 0.989 6 Q CA -0.403 55.399 55.803 -0.001 0.000 0.852 6 Q CB 1.192 29.915 28.738 -0.026 0.000 1.337 6 Q HN 0.944 nan 8.270 nan 0.000 0.418 7 N N 2.968 121.694 118.700 0.044 0.000 2.725 7 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 7 N C -1.777 173.805 175.510 0.120 0.000 1.103 7 N CA 0.511 53.594 53.050 0.056 0.000 0.707 7 N CB -0.344 38.168 38.487 0.041 0.000 1.043 7 N HN 0.555 nan 8.380 nan 0.000 0.553 8 Y N 1.511 121.783 120.300 -0.047 0.000 2.555 8 Y HA 0.340 4.890 4.550 -0.001 0.000 0.326 8 Y C 0.173 176.044 175.900 -0.048 0.000 0.984 8 Y CA -0.491 57.577 58.100 -0.054 0.000 1.298 8 Y CB 0.504 38.920 38.460 -0.073 0.000 1.094 8 Y HN 0.195 nan 8.280 nan 0.000 0.500 9 S N 1.702 117.224 115.700 -0.296 0.000 2.593 9 S HA 0.097 4.566 4.470 -0.002 0.000 0.269 9 S C 1.098 175.503 174.600 -0.324 0.000 1.334 9 S CA 0.004 58.061 58.200 -0.238 0.000 1.015 9 S CB 1.345 64.439 63.200 -0.177 0.000 0.912 9 S HN 0.675 nan 8.310 nan 0.000 0.541 10 T N 1.804 116.247 114.554 -0.185 0.000 2.759 10 T HA -0.106 4.243 4.350 -0.002 0.000 0.269 10 T C 1.482 176.078 174.700 -0.173 0.000 1.042 10 T CA 2.007 64.014 62.100 -0.155 0.000 1.140 10 T CB -0.504 68.310 68.868 -0.089 0.000 0.864 10 T HN 0.754 nan 8.240 nan 0.000 0.455 11 E N 0.590 120.692 120.200 -0.162 0.000 2.051 11 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 11 E C 2.352 178.846 176.600 -0.177 0.000 0.991 11 E CA 0.656 56.974 56.400 -0.137 0.000 0.799 11 E CB -0.548 29.089 29.700 -0.105 0.000 0.748 11 E HN 0.224 nan 8.360 nan 0.000 0.449 12 V N 1.015 120.766 119.914 -0.272 0.000 2.358 12 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 12 V C 2.361 178.243 176.094 -0.354 0.000 1.047 12 V CA 2.001 64.110 62.300 -0.318 0.000 1.035 12 V CB -0.424 31.144 31.823 -0.425 0.000 0.658 12 V HN 0.326 nan 8.190 nan 0.000 0.452 13 E N 0.471 120.371 120.200 -0.500 0.000 2.058 13 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 13 E C 2.207 178.730 176.600 -0.128 0.000 0.997 13 E CA 1.661 57.899 56.400 -0.270 0.000 0.801 13 E CB -0.241 29.343 29.700 -0.193 0.000 0.746 13 E HN 0.555 nan 8.360 nan 0.000 0.450 14 A N 1.088 123.831 122.820 -0.129 0.000 1.902 14 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 14 A C 2.391 179.933 177.584 -0.071 0.000 1.181 14 A CA 1.809 53.794 52.037 -0.086 0.000 0.623 14 A CB -0.732 18.223 19.000 -0.075 0.000 0.818 14 A HN 0.435 nan 8.150 nan 0.000 0.443 15 A N -0.636 122.137 122.820 -0.079 0.000 1.930 15 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 15 A C 2.206 179.766 177.584 -0.040 0.000 1.175 15 A CA 1.648 53.654 52.037 -0.051 0.000 0.627 15 A CB -0.804 18.164 19.000 -0.053 0.000 0.815 15 A HN 0.355 nan 8.150 nan 0.000 0.443 16 V N 0.725 120.606 119.914 -0.054 0.000 2.343 16 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 16 V C 2.172 178.235 176.094 -0.051 0.000 1.051 16 V CA 2.313 64.586 62.300 -0.044 0.000 1.036 16 V CB -1.149 30.664 31.823 -0.017 0.000 0.654 16 V HN 0.658 nan 8.190 nan 0.000 0.451 17 N N -0.152 118.506 118.700 -0.070 0.000 2.104 17 N HA -0.242 4.497 4.740 -0.002 0.000 0.190 17 N C 2.030 177.513 175.510 -0.046 0.000 1.024 17 N CA 1.414 54.404 53.050 -0.100 0.000 0.853 17 N CB -0.231 38.179 38.487 -0.128 0.000 1.008 17 N HN 0.410 nan 8.380 nan 0.000 0.424 18 R N 0.800 121.288 120.500 -0.021 0.000 2.081 18 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 18 R C 2.052 178.384 176.300 0.053 0.000 1.131 18 R CA 0.981 57.090 56.100 0.014 0.000 0.960 18 R CB -0.285 30.020 30.300 0.008 0.000 0.856 18 R HN 0.150 nan 8.270 nan 0.000 0.436 19 L N 0.515 121.769 121.223 0.052 0.000 2.093 19 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 19 L C 2.110 179.093 176.870 0.188 0.000 1.085 19 L CA 1.343 56.255 54.840 0.120 0.000 0.755 19 L CB -0.300 41.793 42.059 0.057 0.000 0.904 19 L HN 0.050 nan 8.230 nan 0.000 0.435 20 V N -0.067 119.903 119.914 0.094 0.000 2.287 20 V HA -0.358 3.761 4.120 -0.002 0.000 0.248 20 V C 2.371 178.585 176.094 0.200 0.000 1.053 20 V CA 2.120 64.499 62.300 0.132 0.000 1.027 20 V CB -0.907 30.948 31.823 0.053 0.000 0.646 20 V HN 0.605 nan 8.190 nan 0.000 0.447 21 N N -0.345 118.444 118.700 0.148 0.000 2.104 21 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 21 N C 1.629 177.233 175.510 0.157 0.000 1.024 21 N CA 1.287 54.429 53.050 0.152 0.000 0.853 21 N CB -0.195 38.356 38.487 0.107 0.000 1.008 21 N HN 0.337 nan 8.380 nan 0.000 0.424 22 L N -0.546 120.771 121.223 0.156 0.000 2.056 22 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 22 L C 1.484 178.418 176.870 0.106 0.000 1.078 22 L CA 1.536 56.444 54.840 0.113 0.000 0.749 22 L CB -0.693 41.424 42.059 0.095 0.000 0.901 22 L HN 0.278 nan 8.230 nan 0.000 0.433 23 Y N -0.934 119.427 120.300 0.102 0.000 2.200 23 Y HA -0.187 4.362 4.550 -0.002 0.000 0.290 23 Y C 2.333 178.316 175.900 0.138 0.000 1.137 23 Y CA 1.546 59.726 58.100 0.134 0.000 1.163 23 Y CB -0.284 38.273 38.460 0.162 0.000 0.988 23 Y HN 0.095 nan 8.280 nan 0.000 0.518 24 L N -0.765 120.625 121.223 0.279 0.000 2.093 24 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 24 L C 2.633 179.607 176.870 0.174 0.000 1.085 24 L CA 1.193 56.154 54.840 0.201 0.000 0.755 24 L CB -0.472 41.691 42.059 0.174 0.000 0.904 24 L HN 0.115 nan 8.230 nan 0.000 0.435 25 R N 0.221 120.816 120.500 0.158 0.000 2.091 25 R HA -0.194 4.145 4.340 -0.002 0.000 0.238 25 R C 2.325 178.681 176.300 0.094 0.000 1.136 25 R CA 1.578 57.769 56.100 0.152 0.000 0.959 25 R CB -0.228 30.131 30.300 0.099 0.000 0.856 25 R HN 0.370 nan 8.270 nan 0.000 0.437 26 A N -0.292 122.541 122.820 0.023 0.000 1.898 26 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 26 A C 2.142 179.724 177.584 -0.003 0.000 1.181 26 A CA 1.826 53.802 52.037 -0.101 0.000 0.620 26 A CB -0.704 18.222 19.000 -0.124 0.000 0.819 26 A HN 0.428 nan 8.150 nan 0.000 0.442 27 S N -1.862 113.938 115.700 0.166 0.000 2.370 27 S HA -0.207 4.262 4.470 -0.002 0.000 0.226 27 S C 1.960 176.718 174.600 0.264 0.000 1.033 27 S CA 1.719 60.067 58.200 0.247 0.000 1.011 27 S CB -0.535 62.793 63.200 0.214 0.000 0.852 27 S HN 0.601 nan 8.310 nan 0.000 0.457 28 Y N 2.423 122.765 120.300 0.068 0.000 2.181 28 Y HA -0.046 4.503 4.550 -0.002 0.000 0.288 28 Y C 2.679 178.602 175.900 0.038 0.000 1.146 28 Y CA 1.764 59.905 58.100 0.067 0.000 1.164 28 Y CB -1.257 37.238 38.460 0.059 0.000 0.982 28 Y HN 0.282 nan 8.280 nan 0.000 0.515 29 T N -0.085 114.471 114.554 0.004 0.000 2.720 29 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 29 T C 1.626 176.134 174.700 -0.319 0.000 1.037 29 T CA 1.953 63.920 62.100 -0.221 0.000 1.144 29 T CB -0.599 68.046 68.868 -0.371 0.000 0.864 29 T HN 0.307 nan 8.240 nan 0.000 0.444 30 Y N 0.733 120.968 120.300 -0.108 0.000 2.293 30 Y HA 0.073 4.622 4.550 -0.001 0.000 0.291 30 Y C 2.109 178.008 175.900 -0.001 0.000 1.137 30 Y CA -0.192 57.835 58.100 -0.122 0.000 1.202 30 Y CB -0.835 37.611 38.460 -0.024 0.000 0.990 30 Y HN 0.109 nan 8.280 nan 0.000 0.537 31 L N -0.829 120.553 121.223 0.264 0.000 2.012 31 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 31 L C 2.603 179.694 176.870 0.367 0.000 1.073 31 L CA 2.173 57.221 54.840 0.346 0.000 0.748 31 L CB -1.034 41.268 42.059 0.404 0.000 0.891 31 L HN 0.185 nan 8.230 nan 0.000 0.431 32 S N -1.166 114.671 115.700 0.228 0.000 2.368 32 S HA -0.133 4.336 4.470 -0.002 0.000 0.224 32 S C 2.066 176.801 174.600 0.225 0.000 1.029 32 S CA 1.348 59.715 58.200 0.279 0.000 0.988 32 S CB -0.396 62.973 63.200 0.282 0.000 0.838 32 S HN 0.463 nan 8.310 nan 0.000 0.462 33 L N 0.976 122.058 121.223 -0.236 0.000 2.012 33 L HA -0.039 4.300 4.340 -0.002 0.000 0.210 33 L C 2.817 179.826 176.870 0.232 0.000 1.073 33 L CA 1.402 55.959 54.840 -0.472 0.000 0.748 33 L CB -1.035 40.348 42.059 -1.126 0.000 0.891 33 L HN 0.500 nan 8.230 nan 0.000 0.431 34 G N -0.600 108.351 108.800 0.253 0.000 2.459 34 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 34 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 34 G C 1.341 176.324 174.900 0.137 0.000 1.183 34 G CA 0.681 45.925 45.100 0.241 0.000 0.776 34 G HN 0.232 nan 8.290 nan 0.000 0.552 35 F N -0.605 119.508 119.950 0.271 0.000 2.365 35 F HA 0.081 4.607 4.527 -0.002 0.000 0.300 35 F C 2.243 178.185 175.800 0.237 0.000 1.090 35 F CA 0.613 58.749 58.000 0.227 0.000 1.408 35 F CB -0.382 38.727 39.000 0.183 0.000 1.060 35 F HN 0.244 nan 8.300 nan 0.000 0.534 36 Y N -0.382 120.090 120.300 0.288 0.000 2.181 36 Y HA -0.251 4.298 4.550 -0.002 0.000 0.288 36 Y C 1.832 177.728 175.900 -0.006 0.000 1.146 36 Y CA 1.498 59.678 58.100 0.132 0.000 1.164 36 Y CB -0.856 37.704 38.460 0.167 0.000 0.982 36 Y HN -0.000 nan 8.280 nan 0.000 0.515 37 F N 0.194 120.220 119.950 0.127 0.000 2.604 37 F HA -0.035 4.492 4.527 -0.001 0.000 0.298 37 F C 1.859 177.653 175.800 -0.010 0.000 1.131 37 F CA 1.489 59.498 58.000 0.015 0.000 1.457 37 F CB -0.334 38.783 39.000 0.195 0.000 1.095 37 F HN 0.162 nan 8.300 nan 0.000 0.574 38 D N -0.247 120.236 120.400 0.138 0.000 2.349 38 D HA -0.002 4.637 4.640 -0.002 0.000 0.215 38 D C 0.705 177.053 176.300 0.081 0.000 1.016 38 D CA 0.060 54.120 54.000 0.101 0.000 0.870 38 D CB 0.145 40.994 40.800 0.081 0.000 0.917 38 D HN 0.006 nan 8.370 nan 0.000 0.524 39 R N 1.030 121.538 120.500 0.014 0.000 2.640 39 R HA -0.003 4.336 4.340 -0.002 0.000 0.270 39 R C 1.394 177.685 176.300 -0.014 0.000 1.024 39 R CA 0.686 56.778 56.100 -0.014 0.000 1.085 39 R CB 0.454 30.684 30.300 -0.117 0.000 0.963 39 R HN 0.347 nan 8.270 nan 0.000 0.426 40 D N 2.155 122.561 120.400 0.011 0.000 2.263 40 D HA -0.179 4.460 4.640 -0.002 0.000 0.208 40 D C 0.351 176.650 176.300 -0.001 0.000 0.971 40 D CA 1.095 55.103 54.000 0.014 0.000 0.867 40 D CB 0.039 40.852 40.800 0.023 0.000 0.929 40 D HN 0.610 nan 8.370 nan 0.000 0.492 41 D N 0.374 120.759 120.400 -0.025 0.000 2.328 41 D HA 0.004 4.643 4.640 -0.002 0.000 0.221 41 D C 1.546 177.809 176.300 -0.062 0.000 1.072 41 D CA -0.177 53.805 54.000 -0.030 0.000 0.850 41 D CB 0.606 41.393 40.800 -0.022 0.000 0.922 41 D HN 0.256 nan 8.370 nan 0.000 0.516 42 V N 0.102 119.958 119.914 -0.097 0.000 3.134 42 V HA 0.410 4.529 4.120 -0.002 0.000 0.222 42 V C 0.996 177.098 176.094 0.015 0.000 1.247 42 V CA 0.330 62.554 62.300 -0.126 0.000 1.281 42 V CB -0.592 30.966 31.823 -0.441 0.000 1.169 42 V HN 0.310 nan 8.190 nan 0.000 0.512 43 A N 0.915 123.753 122.820 0.029 0.000 2.667 43 A HA -0.192 4.127 4.320 -0.002 0.000 0.298 43 A C -0.121 177.540 177.584 0.129 0.000 1.483 43 A CA 0.798 52.882 52.037 0.078 0.000 0.738 43 A CB -2.076 16.961 19.000 0.063 0.000 1.067 43 A HN 0.479 nan 8.150 nan 0.000 0.451 44 L N 0.072 121.407 121.223 0.187 0.000 2.408 44 L HA 0.297 4.636 4.340 -0.002 0.000 0.257 44 L C 1.360 178.294 176.870 0.108 0.000 1.053 44 L CA 0.043 54.983 54.840 0.167 0.000 0.922 44 L CB 1.024 43.236 42.059 0.254 0.000 1.261 44 L HN 0.688 nan 8.230 nan 0.000 0.458 45 E N 2.208 122.439 120.200 0.051 0.000 2.085 45 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 45 E C 1.937 178.535 176.600 -0.003 0.000 0.994 45 E CA 1.717 58.133 56.400 0.026 0.000 0.801 45 E CB 0.206 29.904 29.700 -0.004 0.000 0.743 45 E HN 0.817 nan 8.360 nan 0.000 0.453 46 G N 0.102 108.859 108.800 -0.072 0.000 2.432 46 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.219 46 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.219 46 G C 1.595 176.423 174.900 -0.119 0.000 1.135 46 G CA 0.966 45.994 45.100 -0.120 0.000 0.767 46 G HN 0.238 nan 8.290 nan 0.000 0.550 47 V N 0.298 120.113 119.914 -0.164 0.000 2.323 47 V HA -0.171 3.948 4.120 -0.002 0.000 0.244 47 V C 2.941 178.972 176.094 -0.106 0.000 1.041 47 V CA 1.430 63.540 62.300 -0.316 0.000 1.025 47 V CB -0.761 30.669 31.823 -0.654 0.000 0.656 47 V HN 0.588 nan 8.190 nan 0.000 0.451 48 C N 0.448 119.799 119.300 0.084 0.000 2.393 48 C HA -0.299 4.160 4.460 -0.002 0.000 0.276 48 C C 2.843 177.878 174.990 0.075 0.000 1.215 48 C CA 2.095 61.212 59.018 0.166 0.000 1.743 48 C CB -1.104 26.702 27.740 0.111 0.000 2.044 48 C HN 0.796 nan 8.230 nan 0.000 0.464 49 H N -1.191 117.855 119.070 -0.039 0.000 2.353 49 H HA -0.149 4.406 4.556 -0.002 0.000 0.300 49 H C 1.928 177.215 175.328 -0.069 0.000 1.090 49 H CA 2.422 58.434 56.048 -0.059 0.000 1.327 49 H CB -0.667 29.057 29.762 -0.064 0.000 1.383 49 H HN 0.585 nan 8.280 nan 0.000 0.508 50 F N 0.022 119.824 119.950 -0.248 0.000 2.069 50 F HA -0.214 4.311 4.527 -0.002 0.000 0.298 50 F C 1.563 177.095 175.800 -0.448 0.000 1.113 50 F CA 1.558 59.312 58.000 -0.411 0.000 1.214 50 F CB -0.648 38.006 39.000 -0.577 0.000 0.978 50 F HN 0.153 nan 8.300 nan 0.000 0.474 51 F N 0.594 120.434 119.950 -0.183 0.000 2.206 51 F HA -0.005 4.521 4.527 -0.001 0.000 0.298 51 F C 2.500 178.137 175.800 -0.272 0.000 1.090 51 F CA 1.152 58.985 58.000 -0.278 0.000 1.323 51 F CB -0.982 38.027 39.000 0.016 0.000 1.028 51 F HN -0.134 nan 8.300 nan 0.000 0.492 52 R N 0.139 120.598 120.500 -0.068 0.000 2.096 52 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 52 R C 2.031 178.209 176.300 -0.203 0.000 1.127 52 R CA 1.172 57.207 56.100 -0.107 0.000 0.968 52 R CB -0.368 29.845 30.300 -0.146 0.000 0.861 52 R HN 0.213 nan 8.270 nan 0.000 0.440 53 E N 0.953 120.925 120.200 -0.380 0.000 2.077 53 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 53 E C 2.114 178.509 176.600 -0.342 0.000 0.989 53 E CA 0.970 57.142 56.400 -0.379 0.000 0.800 53 E CB -0.142 29.275 29.700 -0.470 0.000 0.746 53 E HN 0.339 nan 8.360 nan 0.000 0.452 54 L N 0.366 121.287 121.223 -0.503 0.000 2.093 54 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 54 L C 2.485 179.189 176.870 -0.278 0.000 1.085 54 L CA 0.956 55.435 54.840 -0.602 0.000 0.755 54 L CB -0.443 40.838 42.059 -1.296 0.000 0.904 54 L HN 0.053 nan 8.230 nan 0.000 0.435 55 A N -0.277 122.488 122.820 -0.091 0.000 1.908 55 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 55 A C 2.205 179.839 177.584 0.085 0.000 1.181 55 A CA 1.549 53.668 52.037 0.137 0.000 0.627 55 A CB -0.307 18.798 19.000 0.176 0.000 0.818 55 A HN 0.340 nan 8.150 nan 0.000 0.445 56 E N 0.085 120.287 120.200 0.005 0.000 2.072 56 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 56 E C 1.924 178.536 176.600 0.020 0.000 0.985 56 E CA 1.249 57.656 56.400 0.012 0.000 0.801 56 E CB -0.457 29.229 29.700 -0.024 0.000 0.750 56 E HN 0.774 nan 8.360 nan 0.000 0.452 57 E N 0.677 120.864 120.200 -0.022 0.000 2.085 57 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 57 E C 1.984 178.652 176.600 0.113 0.000 0.994 57 E CA 0.872 57.273 56.400 0.001 0.000 0.801 57 E CB 0.074 29.735 29.700 -0.065 0.000 0.743 57 E HN 0.020 nan 8.360 nan 0.000 0.453 58 K N 0.624 121.126 120.400 0.170 0.000 2.097 58 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 58 K C 2.046 178.846 176.600 0.332 0.000 1.050 58 K CA 0.669 57.156 56.287 0.334 0.000 0.938 58 K CB -0.308 32.374 32.500 0.304 0.000 0.718 58 K HN 0.075 nan 8.250 nan 0.000 0.442 59 R N 1.632 122.258 120.500 0.209 0.000 2.081 59 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 59 R C 1.782 178.169 176.300 0.144 0.000 1.131 59 R CA 1.536 57.737 56.100 0.168 0.000 0.960 59 R CB 0.036 30.405 30.300 0.114 0.000 0.856 59 R HN 0.257 nan 8.270 nan 0.000 0.436 60 E N -0.968 119.299 120.200 0.111 0.000 2.110 60 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 60 E C 1.871 178.517 176.600 0.077 0.000 0.988 60 E CA 1.060 57.502 56.400 0.070 0.000 0.804 60 E CB -0.188 29.527 29.700 0.025 0.000 0.745 60 E HN 0.570 nan 8.360 nan 0.000 0.458 61 G N 1.256 110.133 108.800 0.129 0.000 2.421 61 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 61 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 61 G C 1.698 176.649 174.900 0.085 0.000 1.171 61 G CA 0.883 46.056 45.100 0.121 0.000 0.775 61 G HN 0.354 nan 8.290 nan 0.000 0.543 62 A N 0.945 123.841 122.820 0.127 0.000 1.908 62 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 62 A C 2.169 179.832 177.584 0.132 0.000 1.181 62 A CA 2.042 54.156 52.037 0.128 0.000 0.627 62 A CB -0.452 18.681 19.000 0.222 0.000 0.818 62 A HN 0.462 nan 8.150 nan 0.000 0.445 63 E N -0.961 119.317 120.200 0.131 0.000 2.110 63 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 63 E C 2.283 178.953 176.600 0.116 0.000 0.988 63 E CA 1.227 57.696 56.400 0.114 0.000 0.804 63 E CB -0.150 29.602 29.700 0.086 0.000 0.745 63 E HN 0.609 nan 8.360 nan 0.000 0.458 64 R N 0.748 121.333 120.500 0.143 0.000 2.081 64 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 64 R C 2.253 178.750 176.300 0.329 0.000 1.131 64 R CA 0.968 57.193 56.100 0.208 0.000 0.960 64 R CB -0.151 30.252 30.300 0.171 0.000 0.856 64 R HN 0.140 nan 8.270 nan 0.000 0.436 65 L N 0.398 121.799 121.223 0.296 0.000 2.046 65 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 65 L C 2.336 179.219 176.870 0.021 0.000 1.077 65 L CA 1.205 56.127 54.840 0.137 0.000 0.747 65 L CB -0.332 41.711 42.059 -0.026 0.000 0.896 65 L HN 0.270 nan 8.230 nan 0.000 0.432 66 L N -0.411 120.843 121.223 0.051 0.000 2.093 66 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 66 L C 2.684 179.556 176.870 0.003 0.000 1.085 66 L CA 1.205 56.061 54.840 0.028 0.000 0.755 66 L CB -0.437 41.685 42.059 0.105 0.000 0.904 66 L HN 0.231 nan 8.230 nan 0.000 0.435 67 K N 0.266 120.682 120.400 0.028 0.000 2.057 67 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 67 K C 2.259 178.822 176.600 -0.062 0.000 1.049 67 K CA 1.532 57.822 56.287 0.003 0.000 0.931 67 K CB -0.082 32.440 32.500 0.037 0.000 0.714 67 K HN 0.175 nan 8.250 nan 0.000 0.440 68 M N 0.768 120.303 119.600 -0.108 0.000 2.117 68 M HA -0.240 4.239 4.480 -0.002 0.000 0.262 68 M C 2.251 178.361 176.300 -0.316 0.000 1.065 68 M CA 1.857 56.975 55.300 -0.303 0.000 1.114 68 M CB -0.148 31.973 32.600 -0.798 0.000 1.361 68 M HN 0.187 nan 8.290 nan 0.000 0.408 69 Q N 1.085 120.751 119.800 -0.224 0.000 2.077 69 Q HA -0.228 4.111 4.340 -0.002 0.000 0.206 69 Q C 1.511 177.385 176.000 -0.210 0.000 0.989 69 Q CA 2.545 58.241 55.803 -0.179 0.000 0.853 69 Q CB -0.319 28.368 28.738 -0.084 0.000 0.907 69 Q HN 0.534 nan 8.270 nan 0.000 0.418 70 N N -0.347 118.265 118.700 -0.146 0.000 2.188 70 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 70 N C 1.596 177.006 175.510 -0.167 0.000 1.018 70 N CA 1.215 54.191 53.050 -0.123 0.000 0.858 70 N CB -0.136 38.312 38.487 -0.066 0.000 0.989 70 N HN 0.426 nan 8.380 nan 0.000 0.426 71 Q N -0.058 119.627 119.800 -0.191 0.000 2.181 71 Q HA -0.000 4.339 4.340 -0.002 0.000 0.205 71 Q C 1.297 177.113 176.000 -0.306 0.000 0.980 71 Q CA 0.956 56.635 55.803 -0.207 0.000 0.862 71 Q CB 0.134 28.761 28.738 -0.185 0.000 0.905 71 Q HN 0.178 nan 8.270 nan 0.000 0.429 72 R N -1.059 119.163 120.500 -0.463 0.000 2.297 72 R HA 0.080 4.419 4.340 -0.002 0.000 0.197 72 R C 1.103 177.110 176.300 -0.489 0.000 0.943 72 R CA 0.826 56.530 56.100 -0.660 0.000 1.038 72 R CB 0.479 29.966 30.300 -1.354 0.000 0.957 72 R HN 0.431 nan 8.270 nan 0.000 0.484 73 G N 0.111 108.724 108.800 -0.312 0.000 2.141 73 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.242 73 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.242 73 G C 0.505 175.362 174.900 -0.070 0.000 0.982 73 G CA 0.076 45.084 45.100 -0.154 0.000 0.662 73 G HN 0.594 nan 8.290 nan 0.000 0.527 74 G N -0.882 107.872 108.800 -0.078 0.000 2.580 74 G HA2 0.589 4.548 3.960 -0.002 0.000 0.278 74 G HA3 0.589 4.548 3.960 -0.002 0.000 0.278 74 G C -0.150 174.757 174.900 0.012 0.000 1.212 74 G CA -0.639 44.526 45.100 0.110 0.000 0.939 74 G HN 0.309 nan 8.290 nan 0.000 0.513 75 R N -0.160 120.347 120.500 0.012 0.000 2.439 75 R HA 0.497 4.836 4.340 -0.002 0.000 0.310 75 R C 0.023 176.276 176.300 -0.077 0.000 0.955 75 R CA -0.720 55.363 56.100 -0.028 0.000 0.853 75 R CB 1.374 31.663 30.300 -0.018 0.000 1.171 75 R HN 0.654 nan 8.270 nan 0.000 0.449 76 A N 3.536 126.286 122.820 -0.117 0.000 2.520 76 A HA 0.263 4.582 4.320 -0.002 0.000 0.245 76 A C -0.374 177.009 177.584 -0.336 0.000 1.072 76 A CA 0.036 51.900 52.037 -0.288 0.000 0.761 76 A CB 0.128 18.945 19.000 -0.306 0.000 1.004 76 A HN 0.508 nan 8.150 nan 0.000 0.499 77 L N 3.360 124.310 121.223 -0.456 0.000 2.406 77 L HA 0.692 5.031 4.340 -0.002 0.000 0.272 77 L C -1.373 175.250 176.870 -0.413 0.000 0.980 77 L CA -0.182 54.478 54.840 -0.300 0.000 0.831 77 L CB 1.121 43.098 42.059 -0.136 0.000 1.253 77 L HN 0.581 nan 8.230 nan 0.000 0.406 78 F N 3.205 123.163 119.950 0.014 0.000 2.422 78 F HA 0.667 5.193 4.527 -0.002 0.000 0.333 78 F C 0.475 176.285 175.800 0.016 0.000 1.095 78 F CA -0.361 57.649 58.000 0.017 0.000 1.038 78 F CB 1.403 40.412 39.000 0.014 0.000 1.156 78 F HN 0.386 nan 8.300 nan 0.000 0.483 79 Q N 0.827 120.750 119.800 0.206 0.000 2.445 79 Q HA 0.291 4.630 4.340 -0.002 0.000 0.281 79 Q C -1.067 175.004 176.000 0.119 0.000 1.101 79 Q CA -1.000 54.878 55.803 0.125 0.000 0.833 79 Q CB 1.513 30.299 28.738 0.080 0.000 1.416 79 Q HN 0.512 nan 8.270 nan 0.000 0.451 80 D N 1.003 121.453 120.400 0.083 0.000 2.478 80 D HA 0.033 4.673 4.640 -0.002 0.000 0.234 80 D C -0.345 176.005 176.300 0.084 0.000 1.154 80 D CA 0.172 54.214 54.000 0.071 0.000 0.874 80 D CB 0.559 41.394 40.800 0.058 0.000 1.198 80 D HN 0.099 nan 8.370 nan 0.000 0.455 81 L N 2.519 123.792 121.223 0.083 0.000 2.276 81 L HA 0.127 4.466 4.340 -0.002 0.000 0.286 81 L C 0.258 177.226 176.870 0.163 0.000 1.024 81 L CA -0.413 54.496 54.840 0.115 0.000 0.826 81 L CB 0.937 43.039 42.059 0.072 0.000 1.211 81 L HN 0.283 nan 8.230 nan 0.000 0.422 82 Q N 3.994 123.881 119.800 0.146 0.000 2.373 82 Q HA 0.220 4.559 4.340 -0.002 0.000 0.255 82 Q C -0.389 175.714 176.000 0.172 0.000 0.980 82 Q CA -0.538 55.343 55.803 0.129 0.000 0.882 82 Q CB 0.799 29.582 28.738 0.074 0.000 1.249 82 Q HN 0.603 nan 8.270 nan 0.000 0.438 83 K N 1.521 121.984 120.400 0.104 0.000 2.276 83 K HA 0.314 4.633 4.320 -0.002 0.000 0.259 83 K C -2.374 174.156 176.600 -0.116 0.000 1.001 83 K CA -1.320 54.936 56.287 -0.051 0.000 0.927 83 K CB -0.286 32.178 32.500 -0.060 0.000 0.969 83 K HN 0.328 nan 8.250 nan 0.000 0.490 84 P HA 0.015 nan 4.420 nan 0.000 0.270 84 P C -0.177 177.093 177.300 -0.051 0.000 1.223 84 P CA -0.265 62.800 63.100 -0.059 0.000 0.785 84 P CB 0.660 32.396 31.700 0.060 0.000 0.923 85 S N -1.020 114.685 115.700 0.008 0.000 2.522 85 S HA -0.021 4.448 4.470 -0.002 0.000 0.227 85 S C 0.569 174.986 174.600 -0.305 0.000 0.986 85 S CA 0.770 58.910 58.200 -0.100 0.000 0.929 85 S CB -0.216 62.963 63.200 -0.034 0.000 0.769 85 S HN 0.466 nan 8.310 nan 0.000 0.529 86 Q N 0.201 119.620 119.800 -0.634 0.000 2.423 86 Q HA 0.354 4.693 4.340 -0.002 0.000 0.278 86 Q C -0.546 174.903 176.000 -0.918 0.000 1.097 86 Q CA -0.547 54.672 55.803 -0.972 0.000 0.809 86 Q CB 1.567 29.341 28.738 -1.606 0.000 1.391 86 Q HN -0.002 nan 8.270 nan 0.000 0.428 87 D N 0.453 120.455 120.400 -0.664 0.000 2.338 87 D HA -0.014 4.625 4.640 -0.002 0.000 0.208 87 D C -0.011 175.980 176.300 -0.515 0.000 0.997 87 D CA 0.894 54.635 54.000 -0.432 0.000 0.880 87 D CB 0.867 41.523 40.800 -0.239 0.000 0.980 87 D HN 0.543 nan 8.370 nan 0.000 0.509 88 E N -1.047 118.715 120.200 -0.729 0.000 2.266 88 E HA 0.332 4.681 4.350 -0.002 0.000 0.268 88 E C -0.876 175.061 176.600 -1.105 0.000 0.879 88 E CA -0.886 55.050 56.400 -0.774 0.000 0.762 88 E CB 0.510 30.033 29.700 -0.295 0.000 1.199 88 E HN -0.072 nan 8.360 nan 0.000 0.422 89 W N 2.823 123.305 121.300 -1.363 0.000 3.123 89 W HA 0.494 5.154 4.660 -0.001 0.000 0.383 89 W C 1.040 177.313 176.519 -0.411 0.000 1.102 89 W CA 0.322 57.184 57.345 -0.804 0.000 1.865 89 W CB 0.815 29.856 29.460 -0.698 0.000 1.111 89 W HN 1.098 nan 8.180 nan 0.000 0.621 90 G N 1.110 109.810 108.800 -0.168 0.000 2.547 90 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.271 90 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.271 90 G C 0.431 175.493 174.900 0.270 0.000 1.209 90 G CA 0.351 45.508 45.100 0.095 0.000 0.959 90 G HN 0.266 nan 8.290 nan 0.000 0.563 91 T N -3.074 111.631 114.554 0.251 0.000 2.824 91 T HA 0.573 4.922 4.350 -0.002 0.000 0.277 91 T C 1.636 176.594 174.700 0.430 0.000 0.975 91 T CA 1.019 63.299 62.100 0.300 0.000 0.966 91 T CB 1.005 69.984 68.868 0.184 0.000 1.054 91 T HN 0.981 nan 8.240 nan 0.000 0.533 92 T N 2.096 116.887 114.554 0.395 0.000 2.708 92 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 92 T C -0.865 173.940 174.700 0.175 0.000 1.037 92 T CA 1.517 63.805 62.100 0.314 0.000 1.146 92 T CB -1.423 67.523 68.868 0.129 0.000 0.865 92 T HN 0.563 nan 8.240 nan 0.000 0.435 93 P HA -0.040 nan 4.420 nan 0.000 0.216 93 P C 1.061 178.433 177.300 0.121 0.000 1.150 93 P CA 1.039 64.168 63.100 0.049 0.000 0.837 93 P CB -0.088 31.622 31.700 0.016 0.000 0.786 94 D N -0.473 120.025 120.400 0.163 0.000 2.104 94 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 94 D C 2.023 178.460 176.300 0.228 0.000 0.994 94 D CA 1.756 55.860 54.000 0.173 0.000 0.830 94 D CB -0.818 40.086 40.800 0.173 0.000 0.959 94 D HN 0.066 nan 8.370 nan 0.000 0.452 95 A N 0.742 123.758 122.820 0.326 0.000 1.898 95 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 95 A C 2.170 179.944 177.584 0.317 0.000 1.181 95 A CA 1.245 53.484 52.037 0.337 0.000 0.620 95 A CB -0.355 19.007 19.000 0.604 0.000 0.819 95 A HN 0.080 nan 8.150 nan 0.000 0.442 96 M N -0.164 119.636 119.600 0.332 0.000 2.159 96 M HA -0.107 4.372 4.480 -0.002 0.000 0.263 96 M C 1.927 178.357 176.300 0.217 0.000 1.063 96 M CA 1.560 57.044 55.300 0.305 0.000 1.110 96 M CB -1.113 31.575 32.600 0.147 0.000 1.374 96 M HN 0.416 nan 8.290 nan 0.000 0.411 97 K N 0.048 120.542 120.400 0.156 0.000 2.026 97 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 97 K C 2.103 178.774 176.600 0.119 0.000 1.048 97 K CA 1.546 57.903 56.287 0.117 0.000 0.929 97 K CB -0.310 32.246 32.500 0.093 0.000 0.713 97 K HN 0.291 nan 8.250 nan 0.000 0.439 98 A N 1.553 124.452 122.820 0.131 0.000 1.908 98 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 98 A C 2.375 179.992 177.584 0.055 0.000 1.181 98 A CA 2.005 54.103 52.037 0.101 0.000 0.627 98 A CB -0.766 18.319 19.000 0.141 0.000 0.818 98 A HN 0.359 nan 8.150 nan 0.000 0.445 99 A N -0.175 122.718 122.820 0.122 0.000 1.902 99 A HA -0.069 4.251 4.320 -0.002 0.000 0.217 99 A C 2.122 179.827 177.584 0.201 0.000 1.181 99 A CA 1.502 53.678 52.037 0.232 0.000 0.623 99 A CB -0.584 18.758 19.000 0.570 0.000 0.818 99 A HN 0.504 nan 8.150 nan 0.000 0.443 100 I N -0.491 120.182 120.570 0.173 0.000 2.226 100 I HA -0.216 3.954 4.170 -0.002 0.000 0.245 100 I C 2.353 178.519 176.117 0.082 0.000 1.100 100 I CA 1.091 62.465 61.300 0.124 0.000 1.374 100 I CB -0.343 37.719 38.000 0.103 0.000 1.057 100 I HN 0.151 nan 8.210 nan 0.000 0.413 101 V N 0.780 120.734 119.914 0.067 0.000 2.287 101 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 101 V C 2.420 178.528 176.094 0.023 0.000 1.053 101 V CA 1.853 64.178 62.300 0.042 0.000 1.027 101 V CB -0.608 31.239 31.823 0.041 0.000 0.646 101 V HN 0.369 nan 8.190 nan 0.000 0.447 102 L N 0.207 121.435 121.223 0.007 0.000 2.012 102 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 102 L C 2.495 179.357 176.870 -0.013 0.000 1.073 102 L CA 1.993 56.809 54.840 -0.039 0.000 0.748 102 L CB -0.879 41.095 42.059 -0.142 0.000 0.891 102 L HN 0.283 nan 8.230 nan 0.000 0.431 103 E N 0.013 120.241 120.200 0.047 0.000 2.106 103 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 103 E C 2.195 178.816 176.600 0.035 0.000 0.984 103 E CA 1.079 57.512 56.400 0.054 0.000 0.806 103 E CB -0.192 29.569 29.700 0.101 0.000 0.750 103 E HN 0.574 nan 8.360 nan 0.000 0.458 104 K N 0.823 121.245 120.400 0.038 0.000 2.097 104 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 104 K C 2.368 178.982 176.600 0.022 0.000 1.049 104 K CA 1.466 57.773 56.287 0.032 0.000 0.933 104 K CB -0.146 32.373 32.500 0.032 0.000 0.717 104 K HN 0.094 nan 8.250 nan 0.000 0.442 105 S N 1.233 116.938 115.700 0.010 0.000 2.383 105 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 105 S C 2.040 176.639 174.600 -0.002 0.000 1.026 105 S CA 0.790 58.991 58.200 0.003 0.000 0.981 105 S CB -0.491 62.704 63.200 -0.008 0.000 0.818 105 S HN 0.186 nan 8.310 nan 0.000 0.472 106 L N 1.806 123.012 121.223 -0.029 0.000 2.056 106 L HA -0.074 4.265 4.340 -0.002 0.000 0.207 106 L C 2.983 179.884 176.870 0.051 0.000 1.078 106 L CA 1.630 56.443 54.840 -0.046 0.000 0.749 106 L CB -0.880 41.060 42.059 -0.199 0.000 0.901 106 L HN 0.520 nan 8.230 nan 0.000 0.433 107 N N -0.129 118.604 118.700 0.055 0.000 2.120 107 N HA -0.274 4.465 4.740 -0.002 0.000 0.188 107 N C 1.990 177.539 175.510 0.065 0.000 1.024 107 N CA 1.278 54.374 53.050 0.078 0.000 0.852 107 N CB 0.146 38.669 38.487 0.061 0.000 1.003 107 N HN 0.222 nan 8.380 nan 0.000 0.424 108 Q N 0.906 120.734 119.800 0.047 0.000 2.124 108 Q HA 0.008 4.347 4.340 -0.002 0.000 0.202 108 Q C 1.783 177.814 176.000 0.051 0.000 0.977 108 Q CA 1.734 57.562 55.803 0.042 0.000 0.850 108 Q CB -0.434 28.322 28.738 0.031 0.000 0.901 108 Q HN 0.431 nan 8.270 nan 0.000 0.429 109 A N -0.090 122.764 122.820 0.057 0.000 1.933 109 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 109 A C 2.075 179.708 177.584 0.082 0.000 1.175 109 A CA 1.281 53.358 52.037 0.065 0.000 0.628 109 A CB -0.678 18.365 19.000 0.073 0.000 0.814 109 A HN 0.445 nan 8.150 nan 0.000 0.444 110 L N -0.708 120.578 121.223 0.104 0.000 2.046 110 L HA -0.168 4.172 4.340 -0.002 0.000 0.208 110 L C 2.525 179.462 176.870 0.111 0.000 1.077 110 L CA 1.009 55.914 54.840 0.108 0.000 0.747 110 L CB -0.503 41.640 42.059 0.140 0.000 0.896 110 L HN 0.371 nan 8.230 nan 0.000 0.432 111 L N -0.622 120.654 121.223 0.087 0.000 2.056 111 L HA -0.215 4.125 4.340 -0.002 0.000 0.207 111 L C 2.225 179.155 176.870 0.101 0.000 1.078 111 L CA 1.002 55.889 54.840 0.078 0.000 0.749 111 L CB -0.640 41.442 42.059 0.039 0.000 0.901 111 L HN 0.266 nan 8.230 nan 0.000 0.433 112 D N 0.065 120.511 120.400 0.076 0.000 2.117 112 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 112 D C 2.053 178.391 176.300 0.064 0.000 0.987 112 D CA 1.085 55.122 54.000 0.061 0.000 0.829 112 D CB -0.166 40.660 40.800 0.042 0.000 0.961 112 D HN 0.135 nan 8.370 nan 0.000 0.460 113 L N 0.482 121.747 121.223 0.070 0.000 2.056 113 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 113 L C 2.192 179.105 176.870 0.071 0.000 1.078 113 L CA 1.749 56.620 54.840 0.051 0.000 0.749 113 L CB -0.699 41.386 42.059 0.042 0.000 0.901 113 L HN 0.142 nan 8.230 nan 0.000 0.433 114 H N -0.168 118.922 119.070 0.034 0.000 2.352 114 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 114 H C 1.927 177.274 175.328 0.030 0.000 1.097 114 H CA 1.686 57.760 56.048 0.042 0.000 1.311 114 H CB 0.149 29.940 29.762 0.048 0.000 1.377 114 H HN 0.472 nan 8.280 nan 0.000 0.504 115 A N 1.153 124.080 122.820 0.178 0.000 1.902 115 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 115 A C 2.581 180.177 177.584 0.021 0.000 1.181 115 A CA 1.423 53.526 52.037 0.111 0.000 0.623 115 A CB -0.844 18.212 19.000 0.093 0.000 0.818 115 A HN 0.420 nan 8.150 nan 0.000 0.443 116 L N 0.138 121.364 121.223 0.005 0.000 2.017 116 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 116 L C 2.433 179.269 176.870 -0.056 0.000 1.073 116 L CA 2.393 57.217 54.840 -0.026 0.000 0.745 116 L CB -1.181 40.860 42.059 -0.030 0.000 0.894 116 L HN 0.307 nan 8.230 nan 0.000 0.432 117 G N -1.729 107.022 108.800 -0.082 0.000 2.446 117 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.217 117 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.217 117 G C 1.727 176.557 174.900 -0.117 0.000 1.168 117 G CA 1.042 46.077 45.100 -0.108 0.000 0.771 117 G HN 0.478 nan 8.290 nan 0.000 0.551 118 S N 0.726 116.326 115.700 -0.166 0.000 2.370 118 S HA -0.019 4.451 4.470 -0.002 0.000 0.226 118 S C 2.719 177.294 174.600 -0.041 0.000 1.033 118 S CA 1.710 59.849 58.200 -0.102 0.000 1.011 118 S CB -0.501 62.661 63.200 -0.063 0.000 0.852 118 S HN 0.592 nan 8.310 nan 0.000 0.457 119 A N 0.600 123.401 122.820 -0.031 0.000 2.019 119 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 119 A C 2.024 179.593 177.584 -0.025 0.000 1.164 119 A CA 1.154 53.179 52.037 -0.019 0.000 0.644 119 A CB -0.361 18.631 19.000 -0.014 0.000 0.805 119 A HN 0.608 nan 8.150 nan 0.000 0.449 120 Q N -1.428 118.349 119.800 -0.037 0.000 2.360 120 Q HA 0.348 4.687 4.340 -0.002 0.000 0.202 120 Q C 0.594 176.580 176.000 -0.024 0.000 0.915 120 Q CA 0.548 56.328 55.803 -0.037 0.000 0.943 120 Q CB -0.046 28.657 28.738 -0.057 0.000 1.064 120 Q HN 0.891 nan 8.270 nan 0.000 0.511 121 A N 2.429 125.236 122.820 -0.021 0.000 2.519 121 A HA -0.177 4.142 4.320 -0.002 0.000 0.297 121 A C -0.241 177.345 177.584 0.003 0.000 1.472 121 A CA 0.968 53.000 52.037 -0.008 0.000 0.739 121 A CB -1.614 17.385 19.000 -0.001 0.000 1.096 121 A HN 0.279 nan 8.150 nan 0.000 0.414 122 D N 0.077 120.475 120.400 -0.002 0.000 2.460 122 D HA 0.390 5.029 4.640 -0.002 0.000 0.268 122 D C -0.955 175.370 176.300 0.041 0.000 1.153 122 D CA -1.497 52.524 54.000 0.034 0.000 0.929 122 D CB 0.804 41.627 40.800 0.037 0.000 1.015 122 D HN 0.269 nan 8.370 nan 0.000 0.502 123 P HA -0.139 nan 4.420 nan 0.000 0.223 123 P C 1.393 178.749 177.300 0.095 0.000 1.151 123 P CA 0.645 63.778 63.100 0.054 0.000 0.787 123 P CB 0.252 31.986 31.700 0.056 0.000 0.788 124 H N 0.447 119.550 119.070 0.054 0.000 2.353 124 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 124 H C 1.881 177.285 175.328 0.126 0.000 1.090 124 H CA 1.211 57.306 56.048 0.079 0.000 1.327 124 H CB -0.477 29.309 29.762 0.041 0.000 1.383 124 H HN -0.034 nan 8.280 nan 0.000 0.508 125 L N 0.738 122.066 121.223 0.175 0.000 2.017 125 L HA -0.182 4.158 4.340 -0.002 0.000 0.208 125 L C 2.871 179.824 176.870 0.138 0.000 1.073 125 L CA 1.707 56.639 54.840 0.154 0.000 0.745 125 L CB -0.983 41.148 42.059 0.120 0.000 0.894 125 L HN 0.341 nan 8.230 nan 0.000 0.432 126 C N -0.412 118.907 119.300 0.032 0.000 2.413 126 C HA -0.183 4.276 4.460 -0.002 0.000 0.276 126 C C 2.506 177.592 174.990 0.160 0.000 1.236 126 C CA 1.069 60.105 59.018 0.029 0.000 1.735 126 C CB -1.199 26.473 27.740 -0.113 0.000 2.031 126 C HN 0.710 nan 8.230 nan 0.000 0.474 127 D N -0.315 120.138 120.400 0.089 0.000 2.117 127 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 127 D C 1.866 178.220 176.300 0.091 0.000 0.987 127 D CA 1.110 55.146 54.000 0.060 0.000 0.829 127 D CB -0.299 40.505 40.800 0.006 0.000 0.961 127 D HN 0.474 nan 8.370 nan 0.000 0.460 128 F N 0.695 120.609 119.950 -0.059 0.000 2.095 128 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 128 F C 1.874 177.832 175.800 0.264 0.000 1.104 128 F CA 1.379 59.430 58.000 0.085 0.000 1.232 128 F CB -0.254 38.727 39.000 -0.031 0.000 0.987 128 F HN -0.002 nan 8.300 nan 0.000 0.475 129 L N -0.039 121.354 121.223 0.283 0.000 2.141 129 L HA -0.151 4.189 4.340 -0.002 0.000 0.209 129 L C 2.506 179.480 176.870 0.172 0.000 1.094 129 L CA 0.981 55.962 54.840 0.235 0.000 0.763 129 L CB -0.743 41.483 42.059 0.279 0.000 0.908 129 L HN 0.184 nan 8.230 nan 0.000 0.437 130 E N 0.428 120.703 120.200 0.125 0.000 1.998 130 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 130 E C 2.221 178.795 176.600 -0.043 0.000 1.003 130 E CA 1.892 58.321 56.400 0.048 0.000 0.829 130 E CB -0.388 29.340 29.700 0.046 0.000 0.777 130 E HN 0.481 nan 8.360 nan 0.000 0.460 131 S N 0.213 115.830 115.700 -0.139 0.000 2.561 131 S HA -0.056 4.413 4.470 -0.002 0.000 0.225 131 S C 1.417 175.703 174.600 -0.524 0.000 0.977 131 S CA 0.626 58.636 58.200 -0.315 0.000 0.926 131 S CB -0.179 62.789 63.200 -0.385 0.000 0.769 131 S HN 0.261 nan 8.310 nan 0.000 0.533 132 H N -1.420 117.514 119.070 -0.226 0.000 3.058 132 H HA 0.397 4.952 4.556 -0.002 0.000 0.258 132 H C 0.361 175.321 175.328 -0.614 0.000 1.015 132 H CA 0.254 56.035 56.048 -0.445 0.000 1.210 132 H CB 0.328 29.688 29.762 -0.669 0.000 1.481 132 H HN 0.505 nan 8.280 nan 0.000 0.492 133 F N -0.596 119.297 119.950 -0.095 0.000 2.455 133 F HA 0.143 4.669 4.527 -0.001 0.000 0.278 133 F C 2.111 177.920 175.800 0.015 0.000 0.887 133 F CA -0.024 57.963 58.000 -0.021 0.000 1.104 133 F CB 0.108 39.101 39.000 -0.011 0.000 0.949 133 F HN -0.151 nan 8.300 nan 0.000 0.750 134 L N 0.280 121.615 121.223 0.187 0.000 2.056 134 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 134 L C 1.885 178.781 176.870 0.044 0.000 1.078 134 L CA 1.847 56.748 54.840 0.103 0.000 0.749 134 L CB -0.429 41.661 42.059 0.052 0.000 0.901 134 L HN 0.149 nan 8.230 nan 0.000 0.433 135 D N -0.164 120.239 120.400 0.005 0.000 2.144 135 D HA -0.176 4.463 4.640 -0.002 0.000 0.200 135 D C 2.001 178.290 176.300 -0.019 0.000 0.978 135 D CA 0.990 54.978 54.000 -0.021 0.000 0.833 135 D CB 0.237 41.006 40.800 -0.051 0.000 0.961 135 D HN 0.148 nan 8.370 nan 0.000 0.470 136 E N 0.465 120.650 120.200 -0.026 0.000 2.077 136 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 136 E C 2.051 178.659 176.600 0.014 0.000 0.989 136 E CA 0.916 57.299 56.400 -0.029 0.000 0.800 136 E CB -0.155 29.502 29.700 -0.072 0.000 0.746 136 E HN 0.286 nan 8.360 nan 0.000 0.452 137 E N 0.163 120.399 120.200 0.060 0.000 2.051 137 E HA -0.122 4.228 4.350 -0.002 0.000 0.192 137 E C 2.254 178.880 176.600 0.042 0.000 0.991 137 E CA 0.735 57.181 56.400 0.076 0.000 0.799 137 E CB -0.398 29.374 29.700 0.119 0.000 0.748 137 E HN 0.121 nan 8.360 nan 0.000 0.449 138 V N 1.699 121.630 119.914 0.028 0.000 2.287 138 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 138 V C 2.336 178.431 176.094 0.002 0.000 1.053 138 V CA 1.827 64.135 62.300 0.013 0.000 1.027 138 V CB -0.343 31.482 31.823 0.003 0.000 0.646 138 V HN 0.240 nan 8.190 nan 0.000 0.447 139 K N -0.604 119.792 120.400 -0.007 0.000 2.026 139 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 139 K C 2.111 178.700 176.600 -0.018 0.000 1.048 139 K CA 1.520 57.796 56.287 -0.018 0.000 0.929 139 K CB -0.421 32.063 32.500 -0.026 0.000 0.713 139 K HN 0.278 nan 8.250 nan 0.000 0.439 140 L N 1.645 122.864 121.223 -0.007 0.000 2.046 140 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 140 L C 1.950 178.828 176.870 0.014 0.000 1.077 140 L CA 1.517 56.356 54.840 -0.002 0.000 0.747 140 L CB -0.254 41.807 42.059 0.003 0.000 0.896 140 L HN 0.135 nan 8.230 nan 0.000 0.432 141 I N -0.599 119.986 120.570 0.024 0.000 2.286 141 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 141 I C 2.450 178.572 176.117 0.009 0.000 1.115 141 I CA 1.210 62.530 61.300 0.033 0.000 1.392 141 I CB -0.345 37.677 38.000 0.037 0.000 1.065 141 I HN 0.256 nan 8.210 nan 0.000 0.418 142 K N 1.842 122.237 120.400 -0.009 0.000 2.026 142 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 142 K C 2.047 178.608 176.600 -0.065 0.000 1.048 142 K CA 1.730 58.001 56.287 -0.027 0.000 0.929 142 K CB -0.291 32.194 32.500 -0.026 0.000 0.713 142 K HN 0.101 nan 8.250 nan 0.000 0.439 143 K N -0.111 120.232 120.400 -0.095 0.000 2.032 143 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 143 K C 2.114 178.516 176.600 -0.331 0.000 1.048 143 K CA 1.980 58.128 56.287 -0.231 0.000 0.927 143 K CB -0.156 32.233 32.500 -0.185 0.000 0.712 143 K HN 0.186 nan 8.250 nan 0.000 0.441 144 M N -0.195 119.345 119.600 -0.100 0.000 2.117 144 M HA -0.102 4.377 4.480 -0.002 0.000 0.262 144 M C 2.284 178.595 176.300 0.019 0.000 1.065 144 M CA 1.782 57.096 55.300 0.023 0.000 1.114 144 M CB -0.443 32.246 32.600 0.147 0.000 1.361 144 M HN 0.415 nan 8.290 nan 0.000 0.408 145 G N 0.173 108.973 108.800 0.001 0.000 2.418 145 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 145 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 145 G C 1.005 175.907 174.900 0.003 0.000 1.158 145 G CA 1.027 46.133 45.100 0.010 0.000 0.771 145 G HN 0.339 nan 8.290 nan 0.000 0.545 146 D N 0.234 120.617 120.400 -0.028 0.000 2.104 146 D HA -0.093 4.547 4.640 -0.002 0.000 0.194 146 D C 2.236 178.596 176.300 0.100 0.000 0.994 146 D CA 0.951 54.953 54.000 0.003 0.000 0.830 146 D CB -0.392 40.385 40.800 -0.039 0.000 0.959 146 D HN 0.259 nan 8.370 nan 0.000 0.452 147 H N 0.053 119.134 119.070 0.019 0.000 2.321 147 H HA -0.064 4.491 4.556 -0.002 0.000 0.300 147 H C 2.136 177.366 175.328 -0.162 0.000 1.087 147 H CA 0.548 56.615 56.048 0.032 0.000 1.319 147 H CB -0.764 28.998 29.762 0.000 0.000 1.379 147 H HN 0.095 nan 8.280 nan 0.000 0.501 148 L N 0.426 121.660 121.223 0.019 0.000 2.042 148 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 148 L C 2.195 179.012 176.870 -0.088 0.000 1.076 148 L CA 1.884 56.684 54.840 -0.065 0.000 0.749 148 L CB -0.955 41.105 42.059 0.001 0.000 0.893 148 L HN 0.165 nan 8.230 nan 0.000 0.432 149 T N -0.272 114.262 114.554 -0.034 0.000 2.746 149 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 149 T C 1.684 176.355 174.700 -0.048 0.000 1.039 149 T CA 1.906 63.989 62.100 -0.028 0.000 1.142 149 T CB -0.394 68.474 68.868 0.000 0.000 0.866 149 T HN 0.450 nan 8.240 nan 0.000 0.444 150 N N 0.625 119.301 118.700 -0.041 0.000 2.142 150 N HA 0.033 4.772 4.740 -0.002 0.000 0.186 150 N C 1.754 177.148 175.510 -0.193 0.000 1.023 150 N CA 0.964 53.997 53.050 -0.029 0.000 0.852 150 N CB -0.284 38.302 38.487 0.165 0.000 0.998 150 N HN 0.361 nan 8.380 nan 0.000 0.424 151 I N 0.721 120.987 120.570 -0.508 0.000 2.226 151 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 151 I C 2.121 178.095 176.117 -0.238 0.000 1.100 151 I CA 1.155 62.110 61.300 -0.575 0.000 1.374 151 I CB -0.344 37.200 38.000 -0.760 0.000 1.057 151 I HN 0.176 nan 8.210 nan 0.000 0.413 152 Q N 0.372 120.072 119.800 -0.166 0.000 2.124 152 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 152 Q C 2.395 178.364 176.000 -0.051 0.000 0.977 152 Q CA 1.390 57.144 55.803 -0.081 0.000 0.850 152 Q CB -0.236 28.470 28.738 -0.053 0.000 0.901 152 Q HN 0.405 nan 8.270 nan 0.000 0.429 153 R N 0.568 121.038 120.500 -0.049 0.000 2.081 153 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 153 R C 2.071 178.364 176.300 -0.013 0.000 1.131 153 R CA 1.025 57.113 56.100 -0.021 0.000 0.960 153 R CB -0.088 30.207 30.300 -0.009 0.000 0.856 153 R HN 0.246 nan 8.270 nan 0.000 0.436 154 L N 0.325 121.534 121.223 -0.023 0.000 2.072 154 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 154 L C 2.311 179.183 176.870 0.005 0.000 1.079 154 L CA 0.834 55.675 54.840 0.002 0.000 0.752 154 L CB -0.125 41.942 42.059 0.013 0.000 0.906 154 L HN 0.171 nan 8.230 nan 0.000 0.436 155 V N -3.908 115.998 119.914 -0.013 0.000 3.306 155 V HA 0.141 4.260 4.120 -0.002 0.000 0.264 155 V C 2.077 178.175 176.094 0.007 0.000 1.149 155 V CA 1.119 63.421 62.300 0.004 0.000 1.143 155 V CB -0.917 30.906 31.823 0.001 0.000 0.767 155 V HN 0.321 nan 8.190 nan 0.000 0.476 156 G N 0.261 109.061 108.800 0.001 0.000 2.448 156 G HA2 -0.128 3.832 3.960 -0.002 0.000 0.218 156 G HA3 -0.128 3.832 3.960 -0.002 0.000 0.218 156 G C 1.577 176.482 174.900 0.009 0.000 1.135 156 G CA 1.038 46.141 45.100 0.004 0.000 0.784 156 G HN 0.528 nan 8.290 nan 0.000 0.543 157 S N -0.504 115.203 115.700 0.012 0.000 2.325 157 S HA 0.140 4.609 4.470 -0.002 0.000 0.214 157 S C 0.835 175.446 174.600 0.019 0.000 1.031 157 S CA 0.642 58.851 58.200 0.016 0.000 0.972 157 S CB 0.034 63.245 63.200 0.019 0.000 0.908 157 S HN 0.417 nan 8.310 nan 0.000 0.453 158 Q N -1.647 118.167 119.800 0.025 0.000 2.313 158 Q HA 0.496 4.835 4.340 -0.002 0.000 0.255 158 Q C -0.005 176.018 176.000 0.037 0.000 0.944 158 Q CA -0.180 55.640 55.803 0.028 0.000 0.881 158 Q CB 1.858 30.613 28.738 0.028 0.000 1.375 158 Q HN 0.299 nan 8.270 nan 0.000 0.422 159 A N 2.291 125.133 122.820 0.037 0.000 1.855 159 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 159 A C 1.690 179.313 177.584 0.066 0.000 1.191 159 A CA 2.117 54.182 52.037 0.047 0.000 0.613 159 A CB -0.852 18.175 19.000 0.045 0.000 0.829 159 A HN 0.876 nan 8.150 nan 0.000 0.442 160 G N -0.253 108.583 108.800 0.061 0.000 2.433 160 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.216 160 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.216 160 G C 1.604 176.564 174.900 0.100 0.000 1.186 160 G CA 1.032 46.175 45.100 0.073 0.000 0.779 160 G HN 0.395 nan 8.290 nan 0.000 0.543 161 L N 0.729 121.999 121.223 0.078 0.000 2.013 161 L HA -0.086 4.253 4.340 -0.002 0.000 0.212 161 L C 3.187 180.146 176.870 0.149 0.000 1.073 161 L CA 1.339 56.242 54.840 0.105 0.000 0.753 161 L CB -0.658 41.442 42.059 0.068 0.000 0.890 161 L HN 0.366 nan 8.230 nan 0.000 0.432 162 G N -0.966 107.898 108.800 0.107 0.000 2.421 162 G HA2 -0.229 3.731 3.960 -0.002 0.000 0.216 162 G HA3 -0.229 3.731 3.960 -0.002 0.000 0.216 162 G C 1.403 176.380 174.900 0.128 0.000 1.171 162 G CA 0.492 45.651 45.100 0.098 0.000 0.775 162 G HN 0.386 nan 8.290 nan 0.000 0.543 163 E N -0.463 119.818 120.200 0.135 0.000 2.077 163 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 163 E C 2.118 178.835 176.600 0.195 0.000 0.989 163 E CA 1.034 57.531 56.400 0.162 0.000 0.800 163 E CB -0.282 29.518 29.700 0.166 0.000 0.746 163 E HN 0.567 nan 8.360 nan 0.000 0.452 164 Y N 1.646 121.993 120.300 0.077 0.000 2.145 164 Y HA -0.201 4.348 4.550 -0.001 0.000 0.286 164 Y C 2.137 178.060 175.900 0.038 0.000 1.145 164 Y CA 1.403 59.534 58.100 0.052 0.000 1.148 164 Y CB -0.324 38.157 38.460 0.035 0.000 0.981 164 Y HN -0.077 nan 8.280 nan 0.000 0.507 165 L N -1.375 119.900 121.223 0.085 0.000 2.083 165 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 165 L C 2.322 179.150 176.870 -0.070 0.000 1.083 165 L CA 1.425 56.250 54.840 -0.024 0.000 0.752 165 L CB -0.711 41.396 42.059 0.081 0.000 0.899 165 L HN 0.275 nan 8.230 nan 0.000 0.433 166 F N 0.921 120.792 119.950 -0.132 0.000 2.134 166 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 166 F C 2.663 178.316 175.800 -0.245 0.000 1.097 166 F CA 1.768 59.663 58.000 -0.176 0.000 1.264 166 F CB -0.188 38.718 39.000 -0.157 0.000 1.001 166 F HN 0.071 nan 8.300 nan 0.000 0.479 167 E N 0.393 120.468 120.200 -0.209 0.000 2.110 167 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 167 E C 2.266 178.622 176.600 -0.406 0.000 0.988 167 E CA 0.941 57.144 56.400 -0.328 0.000 0.804 167 E CB -0.085 29.517 29.700 -0.165 0.000 0.745 167 E HN 0.318 nan 8.360 nan 0.000 0.458 168 R N -0.112 120.123 120.500 -0.441 0.000 2.093 168 R HA 0.044 4.383 4.340 -0.002 0.000 0.224 168 R C 2.447 178.552 176.300 -0.324 0.000 1.101 168 R CA 0.681 56.532 56.100 -0.414 0.000 0.979 168 R CB -0.257 29.725 30.300 -0.530 0.000 0.877 168 R HN 0.290 nan 8.270 nan 0.000 0.441 169 L N -0.934 120.094 121.223 -0.325 0.000 2.515 169 L HA 0.123 4.462 4.340 -0.002 0.000 0.223 169 L C 1.625 178.308 176.870 -0.311 0.000 1.079 169 L CA 0.477 55.164 54.840 -0.254 0.000 0.857 169 L CB 0.190 42.149 42.059 -0.167 0.000 1.050 169 L HN 0.047 nan 8.230 nan 0.000 0.476 170 T N -0.152 114.089 114.554 -0.521 0.000 3.045 170 T HA 0.265 4.614 4.350 -0.002 0.000 0.239 170 T C 0.911 175.240 174.700 -0.617 0.000 1.008 170 T CA 0.288 62.009 62.100 -0.631 0.000 1.143 170 T CB 0.318 68.528 68.868 -1.098 0.000 0.894 170 T HN -0.078 nan 8.240 nan 0.000 0.451 171 L N 0.000 120.784 121.223 -0.732 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.519 54.840 -0.535 0.000 0.813 171 L CB 0.000 41.701 42.059 -0.597 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502