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 1avq_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMTPDIILQ RTGIDVRAVE QGDDAWHKLR LGVITASEVH NVIAKPRSGK DATA SEQUENCE KWPDMKMSYF HTLLAEVCTG VAPEVNAKAL AWGKQYENDA RTLFEFTSGV DATA SEQUENCE NVTESPIIYR DESMRTACSP DGLCSDGNGL ELKCPFTSRD FMKFRLGGFE DATA SEQUENCE AIKSAYMAQV QYSMWVTRKN AWYFANYDPR MKREGLHYVV IERDEKYMAS DATA SEQUENCE FDEIVPEFIE KMDEALAEIG FVFGEQWR 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 0.000 174.595 174.600 -0.008 0.000 1.055 -1 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 -1 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 0 H N 1.085 120.138 119.070 -0.029 0.000 2.607 0 H HA 0.428 4.984 4.556 -0.000 0.000 0.367 0 H C 0.409 175.720 175.328 -0.028 0.000 1.181 0 H CA -0.356 55.675 56.048 -0.029 0.000 1.402 0 H CB 0.829 30.577 29.762 -0.023 0.000 1.474 0 H HN 0.598 nan 8.280 nan 0.000 0.596 1 M N 1.934 121.604 119.600 0.118 0.000 2.255 1 M HA 0.174 4.654 4.480 -0.000 0.000 0.336 1 M C -0.312 176.001 176.300 0.022 0.000 1.135 1 M CA 0.103 55.422 55.300 0.031 0.000 1.145 1 M CB 0.906 33.524 32.600 0.029 0.000 1.473 1 M HN 0.726 nan 8.290 nan 0.000 0.462 2 T N 1.152 115.705 114.554 -0.001 0.000 2.843 2 T HA 0.623 4.973 4.350 -0.000 0.000 0.302 2 T C -2.641 172.051 174.700 -0.013 0.000 1.232 2 T CA -1.315 60.785 62.100 0.000 0.000 1.009 2 T CB 1.322 70.192 68.868 0.003 0.000 1.254 2 T HN 0.460 nan 8.240 nan 0.000 0.504 3 P HA 0.045 nan 4.420 nan 0.000 0.218 3 P C 0.799 178.084 177.300 -0.026 0.000 1.149 3 P CA 0.930 64.023 63.100 -0.012 0.000 0.817 3 P CB -0.021 31.677 31.700 -0.002 0.000 0.785 4 D N -0.891 119.495 120.400 -0.023 0.000 2.144 4 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 4 D C 1.942 178.216 176.300 -0.044 0.000 0.984 4 D CA 0.754 54.738 54.000 -0.027 0.000 0.834 4 D CB -0.543 40.247 40.800 -0.017 0.000 0.955 4 D HN 0.084 nan 8.370 nan 0.000 0.465 5 I N 0.125 120.662 120.570 -0.055 0.000 2.127 5 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 5 I C 2.190 178.235 176.117 -0.120 0.000 1.075 5 I CA 0.908 62.160 61.300 -0.080 0.000 1.334 5 I CB -0.308 37.637 38.000 -0.093 0.000 1.040 5 I HN 0.041 nan 8.210 nan 0.000 0.405 6 I N 0.320 120.803 120.570 -0.145 0.000 2.208 6 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 6 I C 2.495 178.527 176.117 -0.141 0.000 1.097 6 I CA 1.368 62.552 61.300 -0.193 0.000 1.363 6 I CB -0.297 37.613 38.000 -0.150 0.000 1.051 6 I HN 0.250 nan 8.210 nan 0.000 0.413 7 L N -0.022 121.149 121.223 -0.087 0.000 2.093 7 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 7 L C 2.351 179.187 176.870 -0.056 0.000 1.085 7 L CA 1.801 56.605 54.840 -0.060 0.000 0.755 7 L CB -0.567 41.471 42.059 -0.035 0.000 0.904 7 L HN 0.239 nan 8.230 nan 0.000 0.435 8 Q N -0.874 118.891 119.800 -0.058 0.000 2.137 8 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 8 Q C 2.270 178.244 176.000 -0.044 0.000 0.960 8 Q CA 1.097 56.876 55.803 -0.040 0.000 0.847 8 Q CB 0.064 28.783 28.738 -0.032 0.000 0.915 8 Q HN 0.533 nan 8.270 nan 0.000 0.448 9 R N -0.288 120.165 120.500 -0.078 0.000 2.153 9 R HA -0.042 4.298 4.340 -0.000 0.000 0.218 9 R C 1.897 178.152 176.300 -0.076 0.000 1.072 9 R CA 1.678 57.734 56.100 -0.074 0.000 0.990 9 R CB 0.139 30.365 30.300 -0.124 0.000 0.889 9 R HN 0.266 nan 8.270 nan 0.000 0.452 10 T N -5.178 109.299 114.554 -0.128 0.000 3.016 10 T HA 0.242 4.592 4.350 -0.000 0.000 0.271 10 T C 1.232 175.908 174.700 -0.039 0.000 0.968 10 T CA 0.452 62.488 62.100 -0.107 0.000 0.891 10 T CB 1.282 69.965 68.868 -0.308 0.000 1.149 10 T HN 0.295 nan 8.240 nan 0.000 0.524 11 G N 1.539 110.316 108.800 -0.038 0.000 2.179 11 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 11 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 11 G C -0.045 174.848 174.900 -0.011 0.000 0.977 11 G CA 0.251 45.344 45.100 -0.011 0.000 0.641 11 G HN 0.670 nan 8.290 nan 0.000 0.533 12 I N 0.890 121.441 120.570 -0.032 0.000 2.437 12 I HA 0.348 4.518 4.170 -0.000 0.000 0.298 12 I C -0.270 175.838 176.117 -0.015 0.000 0.984 12 I CA -0.824 60.468 61.300 -0.014 0.000 1.214 12 I CB 1.601 39.590 38.000 -0.019 0.000 1.365 12 I HN 0.026 nan 8.210 nan 0.000 0.469 13 D N 5.402 125.805 120.400 0.006 0.000 2.453 13 D HA 0.052 4.692 4.640 -0.000 0.000 0.223 13 D C 0.834 177.147 176.300 0.021 0.000 1.183 13 D CA 0.062 54.068 54.000 0.010 0.000 0.933 13 D CB 1.127 41.935 40.800 0.013 0.000 1.038 13 D HN 0.306 nan 8.370 nan 0.000 0.513 14 V N 5.000 124.925 119.914 0.018 0.000 2.380 14 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 14 V C 2.014 178.131 176.094 0.038 0.000 1.063 14 V CA 1.970 64.291 62.300 0.035 0.000 1.055 14 V CB -0.168 31.678 31.823 0.038 0.000 0.657 14 V HN 0.500 nan 8.190 nan 0.000 0.455 15 R N 0.801 121.317 120.500 0.026 0.000 2.096 15 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 15 R C 2.301 178.617 176.300 0.027 0.000 1.127 15 R CA 1.514 57.628 56.100 0.024 0.000 0.968 15 R CB -0.854 29.455 30.300 0.015 0.000 0.861 15 R HN 0.563 nan 8.270 nan 0.000 0.440 16 A N 1.035 123.872 122.820 0.029 0.000 2.119 16 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 16 A C 0.770 178.380 177.584 0.044 0.000 1.153 16 A CA 0.239 52.294 52.037 0.030 0.000 0.692 16 A CB -0.140 18.875 19.000 0.026 0.000 0.799 16 A HN 0.053 nan 8.150 nan 0.000 0.458 17 V N 1.967 121.920 119.914 0.065 0.000 2.673 17 V HA 0.057 4.177 4.120 -0.000 0.000 0.303 17 V C 0.084 176.229 176.094 0.085 0.000 1.046 17 V CA 0.235 62.597 62.300 0.104 0.000 1.126 17 V CB 0.427 32.337 31.823 0.145 0.000 0.934 17 V HN 0.456 nan 8.190 nan 0.000 0.487 18 E N 3.122 123.359 120.200 0.062 0.000 2.212 18 E HA 0.299 4.649 4.350 -0.000 0.000 0.268 18 E C -0.348 176.118 176.600 -0.223 0.000 0.902 18 E CA -0.800 55.572 56.400 -0.045 0.000 0.779 18 E CB 2.033 31.692 29.700 -0.068 0.000 1.172 18 E HN 0.779 nan 8.360 nan 0.000 0.409 19 Q N 0.307 119.861 119.800 -0.411 0.000 2.304 19 Q HA 0.139 4.479 4.340 -0.000 0.000 0.301 19 Q C 0.791 176.110 176.000 -1.136 0.000 1.063 19 Q CA 1.326 56.455 55.803 -1.124 0.000 0.947 19 Q CB 0.166 28.416 28.738 -0.813 0.000 1.201 19 Q HN 0.786 nan 8.270 nan 0.000 0.389 20 G N 2.592 110.212 108.800 -1.966 0.000 2.184 20 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 20 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 20 G C -0.178 174.639 174.900 -0.139 0.000 0.975 20 G CA 0.172 44.762 45.100 -0.849 0.000 0.642 20 G HN 0.823 nan 8.290 nan 0.000 0.536 21 D N -0.154 120.229 120.400 -0.027 0.000 2.378 21 D HA 0.371 5.011 4.640 -0.000 0.000 0.238 21 D C 1.449 177.966 176.300 0.362 0.000 1.180 21 D CA 0.133 54.237 54.000 0.174 0.000 0.895 21 D CB 0.401 41.343 40.800 0.237 0.000 1.192 21 D HN 0.029 nan 8.370 nan 0.000 0.438 22 D N 0.725 121.302 120.400 0.296 0.000 2.123 22 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 22 D C 1.775 178.253 176.300 0.296 0.000 0.992 22 D CA 1.359 55.546 54.000 0.311 0.000 0.833 22 D CB -0.260 40.650 40.800 0.183 0.000 0.954 22 D HN 0.410 nan 8.370 nan 0.000 0.455 23 A N -0.263 122.695 122.820 0.230 0.000 1.930 23 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 23 A C 2.123 179.810 177.584 0.172 0.000 1.175 23 A CA 1.215 53.361 52.037 0.181 0.000 0.627 23 A CB -1.175 17.909 19.000 0.141 0.000 0.815 23 A HN 0.414 nan 8.150 nan 0.000 0.443 24 W N 0.417 121.736 121.300 0.030 0.000 2.338 24 W HA -0.220 4.440 4.660 -0.000 0.000 0.304 24 W C 2.308 178.796 176.519 -0.052 0.000 1.212 24 W CA 2.227 59.539 57.345 -0.055 0.000 1.264 24 W CB -0.301 29.063 29.460 -0.161 0.000 1.142 24 W HN 0.497 nan 8.180 nan 0.000 0.512 25 H N -0.137 119.039 119.070 0.176 0.000 2.333 25 H HA -0.083 4.473 4.556 -0.000 0.000 0.302 25 H C 2.072 177.412 175.328 0.020 0.000 1.075 25 H CA 1.876 57.953 56.048 0.049 0.000 1.348 25 H CB -0.653 29.240 29.762 0.217 0.000 1.393 25 H HN 0.150 nan 8.280 nan 0.000 0.509 26 K N 1.007 121.546 120.400 0.232 0.000 2.034 26 K HA -0.141 4.179 4.320 -0.000 0.000 0.214 26 K C 2.264 179.081 176.600 0.363 0.000 1.051 26 K CA 1.185 57.627 56.287 0.259 0.000 0.931 26 K CB -0.313 32.336 32.500 0.248 0.000 0.715 26 K HN 0.117 nan 8.250 nan 0.000 0.446 27 L N 0.253 121.589 121.223 0.189 0.000 2.349 27 L HA -0.192 4.148 4.340 -0.000 0.000 0.220 27 L C 2.076 179.083 176.870 0.228 0.000 1.130 27 L CA 1.163 56.106 54.840 0.172 0.000 0.791 27 L CB -0.276 41.788 42.059 0.008 0.000 0.918 27 L HN 0.216 nan 8.230 nan 0.000 0.444 28 R N -0.646 119.885 120.500 0.052 0.000 2.280 28 R HA 0.174 4.514 4.340 -0.000 0.000 0.195 28 R C 0.428 176.818 176.300 0.149 0.000 0.935 28 R CA -0.202 55.910 56.100 0.021 0.000 1.033 28 R CB 0.082 30.242 30.300 -0.233 0.000 0.964 28 R HN 0.215 nan 8.270 nan 0.000 0.489 29 L N 1.432 122.752 121.223 0.162 0.000 2.584 29 L HA -0.024 4.316 4.340 -0.000 0.000 0.272 29 L C 1.267 178.108 176.870 -0.048 0.000 1.195 29 L CA 0.906 55.754 54.840 0.013 0.000 0.920 29 L CB 0.271 42.256 42.059 -0.124 0.000 1.173 29 L HN 0.535 nan 8.230 nan 0.000 0.489 30 G N 2.386 111.178 108.800 -0.014 0.000 2.225 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 30 G C 0.162 175.245 174.900 0.305 0.000 0.988 30 G CA 0.019 45.166 45.100 0.077 0.000 0.625 30 G HN 0.411 nan 8.290 nan 0.000 0.527 31 V N 2.115 122.211 119.914 0.304 0.000 2.607 31 V HA 0.467 4.587 4.120 -0.000 0.000 0.289 31 V C 1.121 177.376 176.094 0.269 0.000 1.053 31 V CA -0.498 62.013 62.300 0.351 0.000 0.996 31 V CB 1.629 33.686 31.823 0.391 0.000 0.995 31 V HN 0.304 nan 8.190 nan 0.000 0.476 32 I N 4.911 125.650 120.570 0.283 0.000 2.363 32 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 32 I C 0.963 177.191 176.117 0.185 0.000 1.075 32 I CA 0.167 61.626 61.300 0.266 0.000 1.333 32 I CB 0.772 38.921 38.000 0.249 0.000 1.415 32 I HN 0.823 nan 8.210 nan 0.000 0.502 33 T N 2.421 117.032 114.554 0.095 0.000 2.881 33 T HA 0.499 4.849 4.350 -0.000 0.000 0.278 33 T C 1.200 175.764 174.700 -0.227 0.000 0.982 33 T CA -0.267 61.852 62.100 0.033 0.000 0.989 33 T CB 1.917 70.812 68.868 0.045 0.000 1.058 33 T HN 0.549 nan 8.240 nan 0.000 0.529 34 A N 1.330 124.131 122.820 -0.031 0.000 1.877 34 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 34 A C 2.608 180.114 177.584 -0.130 0.000 1.186 34 A CA 2.238 54.229 52.037 -0.076 0.000 0.620 34 A CB -1.562 17.523 19.000 0.142 0.000 0.822 34 A HN 1.223 nan 8.150 nan 0.000 0.443 35 S N -0.612 115.070 115.700 -0.030 0.000 2.419 35 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 35 S C 1.336 175.953 174.600 0.028 0.000 1.016 35 S CA 1.387 59.609 58.200 0.035 0.000 0.974 35 S CB -0.173 63.073 63.200 0.076 0.000 0.786 35 S HN 0.550 nan 8.310 nan 0.000 0.492 36 E N 0.530 120.615 120.200 -0.191 0.000 2.460 36 E HA 0.224 4.574 4.350 -0.000 0.000 0.200 36 E C 1.966 178.084 176.600 -0.803 0.000 1.011 36 E CA 0.180 56.248 56.400 -0.552 0.000 0.912 36 E CB -0.318 28.886 29.700 -0.826 0.000 0.953 36 E HN 0.387 nan 8.360 nan 0.000 0.494 37 V N 2.565 122.131 119.914 -0.580 0.000 2.439 37 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 37 V C 2.293 178.143 176.094 -0.407 0.000 1.074 37 V CA 2.728 64.672 62.300 -0.593 0.000 1.076 37 V CB -0.589 30.685 31.823 -0.915 0.000 0.664 37 V HN 0.467 nan 8.190 nan 0.000 0.461 38 H N -0.474 118.417 119.070 -0.299 0.000 2.390 38 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 38 H C 2.063 177.237 175.328 -0.256 0.000 1.106 38 H CA 1.966 57.889 56.048 -0.208 0.000 1.297 38 H CB -0.625 29.038 29.762 -0.164 0.000 1.375 38 H HN 0.437 nan 8.280 nan 0.000 0.509 39 N N 0.711 118.875 118.700 -0.893 0.000 2.142 39 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 39 N C 2.017 177.227 175.510 -0.500 0.000 1.023 39 N CA 1.416 54.082 53.050 -0.640 0.000 0.852 39 N CB -0.268 37.774 38.487 -0.741 0.000 0.998 39 N HN 0.331 nan 8.380 nan 0.000 0.424 40 V N 2.391 121.945 119.914 -0.600 0.000 2.548 40 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 40 V C 2.135 177.916 176.094 -0.522 0.000 1.055 40 V CA 1.008 62.852 62.300 -0.760 0.000 1.065 40 V CB -0.574 30.691 31.823 -0.929 0.000 0.681 40 V HN 0.357 nan 8.190 nan 0.000 0.462 41 I N -0.585 119.772 120.570 -0.356 0.000 3.251 41 I HA 0.314 4.484 4.170 -0.000 0.000 0.277 41 I C 1.307 177.279 176.117 -0.240 0.000 1.268 41 I CA 0.146 61.288 61.300 -0.263 0.000 1.449 41 I CB -0.528 37.357 38.000 -0.192 0.000 1.083 41 I HN 0.083 nan 8.210 nan 0.000 0.464 42 A N 1.959 124.636 122.820 -0.239 0.000 2.567 42 A HA 0.201 4.521 4.320 -0.000 0.000 0.240 42 A C 0.059 177.544 177.584 -0.166 0.000 1.053 42 A CA 0.525 52.455 52.037 -0.179 0.000 0.755 42 A CB -0.055 18.848 19.000 -0.161 0.000 0.978 42 A HN 0.523 nan 8.150 nan 0.000 0.507 43 K N 1.891 122.222 120.400 -0.114 0.000 2.340 43 K HA 0.649 4.969 4.320 -0.000 0.000 0.244 43 K C -2.757 173.818 176.600 -0.042 0.000 0.973 43 K CA -1.615 54.625 56.287 -0.079 0.000 0.828 43 K CB 1.764 34.216 32.500 -0.080 0.000 1.226 43 K HN 0.554 nan 8.250 nan 0.000 0.437 44 P HA 0.137 nan 4.420 nan 0.000 0.294 44 P C -0.161 177.133 177.300 -0.010 0.000 1.294 44 P CA -0.622 62.478 63.100 -0.000 0.000 0.827 44 P CB 1.291 33.005 31.700 0.024 0.000 0.992 45 R N 1.362 121.856 120.500 -0.011 0.000 2.267 45 R HA -0.135 4.205 4.340 -0.000 0.000 0.259 45 R C 0.235 176.528 176.300 -0.012 0.000 1.192 45 R CA 1.651 57.743 56.100 -0.014 0.000 1.013 45 R CB -1.953 28.341 30.300 -0.010 0.000 0.877 45 R HN 0.627 nan 8.270 nan 0.000 0.474 46 S N -3.104 112.593 115.700 -0.005 0.000 2.614 46 S HA 0.515 4.985 4.470 -0.000 0.000 0.280 46 S C -0.362 174.242 174.600 0.006 0.000 1.111 46 S CA 0.035 58.233 58.200 -0.002 0.000 0.847 46 S CB 1.229 64.427 63.200 -0.004 0.000 1.079 46 S HN 1.220 nan 8.310 nan 0.000 0.452 47 G N 1.762 110.566 108.800 0.007 0.000 2.699 47 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.686 47 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.686 47 G C -0.348 174.568 174.900 0.027 0.000 1.301 47 G CA -0.200 44.909 45.100 0.014 0.000 0.816 47 G HN 0.888 nan 8.290 nan 0.000 0.595 48 K N -0.225 120.196 120.400 0.036 0.000 2.373 48 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 48 K C 1.070 177.743 176.600 0.122 0.000 1.025 48 K CA -0.193 56.133 56.287 0.065 0.000 1.115 48 K CB 0.641 33.172 32.500 0.052 0.000 0.858 48 K HN 0.525 nan 8.250 nan 0.000 0.525 49 K N 1.058 121.515 120.400 0.095 0.000 2.368 49 K HA -0.013 4.307 4.320 -0.000 0.000 0.282 49 K C -0.638 176.112 176.600 0.250 0.000 1.035 49 K CA -0.501 55.852 56.287 0.110 0.000 0.973 49 K CB 0.451 32.978 32.500 0.045 0.000 0.957 49 K HN -0.163 nan 8.250 nan 0.000 0.474 50 W N 4.817 126.085 121.300 -0.055 0.000 2.181 50 W HA 0.157 4.817 4.660 -0.000 0.000 0.335 50 W C -1.903 174.593 176.519 -0.039 0.000 1.310 50 W CA -1.860 55.452 57.345 -0.055 0.000 1.226 50 W CB -0.304 29.100 29.460 -0.093 0.000 1.155 50 W HN 0.556 nan 8.180 nan 0.000 0.565 51 P HA 0.066 nan 4.420 nan 0.000 0.276 51 P C 0.600 177.960 177.300 0.100 0.000 1.244 51 P CA -0.193 62.958 63.100 0.086 0.000 0.801 51 P CB 1.047 32.756 31.700 0.016 0.000 1.006 52 D N 0.815 121.261 120.400 0.077 0.000 2.116 52 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 52 D C 1.743 178.092 176.300 0.082 0.000 0.998 52 D CA 1.645 55.696 54.000 0.084 0.000 0.836 52 D CB -0.530 40.312 40.800 0.070 0.000 0.951 52 D HN 0.484 nan 8.370 nan 0.000 0.449 53 M N -0.142 119.487 119.600 0.048 0.000 2.213 53 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 53 M C 1.984 178.304 176.300 0.034 0.000 1.062 53 M CA 1.541 56.860 55.300 0.031 0.000 1.105 53 M CB -0.154 32.443 32.600 -0.005 0.000 1.385 53 M HN -0.181 nan 8.290 nan 0.000 0.417 54 K N 0.630 121.033 120.400 0.006 0.000 1.985 54 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 54 K C 2.141 178.856 176.600 0.192 0.000 1.047 54 K CA 1.852 58.128 56.287 -0.018 0.000 0.932 54 K CB -0.077 32.291 32.500 -0.220 0.000 0.716 54 K HN 0.355 nan 8.250 nan 0.000 0.439 55 M N 0.637 120.385 119.600 0.247 0.000 2.149 55 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 55 M C 2.456 178.765 176.300 0.016 0.000 1.064 55 M CA 1.338 56.766 55.300 0.213 0.000 1.102 55 M CB -0.901 31.777 32.600 0.131 0.000 1.369 55 M HN 0.223 nan 8.290 nan 0.000 0.408 56 S N -0.325 115.447 115.700 0.121 0.000 2.345 56 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 56 S C 1.942 176.671 174.600 0.215 0.000 1.031 56 S CA 1.054 59.347 58.200 0.155 0.000 0.996 56 S CB -0.405 62.886 63.200 0.152 0.000 0.882 56 S HN 0.486 nan 8.310 nan 0.000 0.445 57 Y N 1.434 121.797 120.300 0.105 0.000 2.145 57 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 57 Y C 1.931 177.967 175.900 0.227 0.000 1.145 57 Y CA 1.715 59.882 58.100 0.111 0.000 1.148 57 Y CB -1.180 37.293 38.460 0.021 0.000 0.981 57 Y HN 0.409 nan 8.280 nan 0.000 0.507 58 F N 0.481 120.499 119.950 0.112 0.000 2.087 58 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 58 F C 2.379 178.145 175.800 -0.057 0.000 1.100 58 F CA 2.571 60.576 58.000 0.008 0.000 1.226 58 F CB -0.935 38.142 39.000 0.129 0.000 0.983 58 F HN 0.249 nan 8.300 nan 0.000 0.479 59 H N -1.375 117.696 119.070 0.002 0.000 2.353 59 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 59 H C 2.182 177.400 175.328 -0.182 0.000 1.090 59 H CA 1.437 57.392 56.048 -0.154 0.000 1.327 59 H CB -0.386 29.387 29.762 0.018 0.000 1.383 59 H HN 0.240 nan 8.280 nan 0.000 0.508 60 T N 1.077 115.651 114.554 0.034 0.000 2.720 60 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 60 T C 1.929 176.555 174.700 -0.123 0.000 1.037 60 T CA 1.067 63.158 62.100 -0.015 0.000 1.144 60 T CB -0.285 68.624 68.868 0.069 0.000 0.864 60 T HN 0.062 nan 8.240 nan 0.000 0.444 61 L N 0.507 121.578 121.223 -0.254 0.000 2.109 61 L HA 0.144 4.484 4.340 -0.000 0.000 0.207 61 L C 2.193 178.920 176.870 -0.238 0.000 1.086 61 L CA 1.323 56.002 54.840 -0.268 0.000 0.760 61 L CB -0.755 41.048 42.059 -0.426 0.000 0.910 61 L HN 0.265 nan 8.230 nan 0.000 0.437 62 L N -1.160 119.876 121.223 -0.313 0.000 2.046 62 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 62 L C 2.636 179.334 176.870 -0.288 0.000 1.077 62 L CA 1.206 55.856 54.840 -0.316 0.000 0.747 62 L CB -0.964 40.854 42.059 -0.401 0.000 0.896 62 L HN 0.272 nan 8.230 nan 0.000 0.432 63 A N -0.254 122.425 122.820 -0.235 0.000 1.940 63 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 63 A C 2.232 179.688 177.584 -0.212 0.000 1.176 63 A CA 1.839 53.748 52.037 -0.213 0.000 0.631 63 A CB -0.467 18.452 19.000 -0.135 0.000 0.814 63 A HN 0.463 nan 8.150 nan 0.000 0.446 64 E N -0.552 119.535 120.200 -0.187 0.000 2.077 64 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 64 E C 1.997 178.440 176.600 -0.263 0.000 0.989 64 E CA 1.322 57.614 56.400 -0.179 0.000 0.800 64 E CB -0.166 29.455 29.700 -0.132 0.000 0.746 64 E HN 0.435 nan 8.360 nan 0.000 0.452 65 V N 0.435 120.171 119.914 -0.296 0.000 2.307 65 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 65 V C 2.270 178.123 176.094 -0.402 0.000 1.045 65 V CA 1.538 63.616 62.300 -0.370 0.000 1.024 65 V CB -0.335 31.307 31.823 -0.302 0.000 0.651 65 V HN 0.467 nan 8.190 nan 0.000 0.449 66 C N 0.345 119.330 119.300 -0.525 0.000 2.514 66 C HA 0.007 4.467 4.460 -0.000 0.000 0.271 66 C C 2.739 177.499 174.990 -0.384 0.000 1.399 66 C CA 1.020 59.554 59.018 -0.806 0.000 1.765 66 C CB -1.315 25.678 27.740 -1.245 0.000 1.893 66 C HN 0.772 nan 8.230 nan 0.000 0.531 67 T N -3.321 111.078 114.554 -0.258 0.000 3.018 67 T HA 0.360 4.710 4.350 -0.000 0.000 0.246 67 T C 1.683 176.312 174.700 -0.117 0.000 1.026 67 T CA 1.136 63.150 62.100 -0.145 0.000 1.081 67 T CB -0.130 68.665 68.868 -0.122 0.000 0.970 67 T HN 0.822 nan 8.240 nan 0.000 0.475 68 G N 1.281 109.984 108.800 -0.161 0.000 2.143 68 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.248 68 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.248 68 G C 0.151 174.996 174.900 -0.093 0.000 0.991 68 G CA 0.528 45.540 45.100 -0.147 0.000 0.689 68 G HN 1.620 nan 8.290 nan 0.000 0.522 69 V N -4.373 115.491 119.914 -0.084 0.000 3.182 69 V HA 1.047 5.167 4.120 -0.000 0.000 0.308 69 V C -0.104 175.964 176.094 -0.043 0.000 1.240 69 V CA -0.664 61.607 62.300 -0.048 0.000 1.063 69 V CB 1.773 33.574 31.823 -0.037 0.000 1.076 69 V HN 2.005 nan 8.190 nan 0.000 0.446 70 A N 1.248 124.054 122.820 -0.022 0.000 2.459 70 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 70 A C -2.693 174.888 177.584 -0.006 0.000 1.039 70 A CA -1.172 50.861 52.037 -0.006 0.000 0.698 70 A CB 0.943 19.957 19.000 0.024 0.000 1.261 70 A HN 0.977 nan 8.150 nan 0.000 0.405 71 P HA 0.210 nan 4.420 nan 0.000 0.272 71 P C -0.382 176.925 177.300 0.012 0.000 1.230 71 P CA -0.249 62.853 63.100 0.004 0.000 0.788 71 P CB 0.629 32.337 31.700 0.013 0.000 0.949 72 E N 0.765 120.967 120.200 0.004 0.000 2.289 72 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 72 E C -1.161 175.457 176.600 0.030 0.000 1.032 72 E CA -0.523 55.885 56.400 0.013 0.000 0.854 72 E CB 0.668 30.368 29.700 -0.000 0.000 1.046 72 E HN 0.166 nan 8.360 nan 0.000 0.409 73 V N 4.514 124.457 119.914 0.050 0.000 3.007 73 V HA 0.203 4.322 4.120 -0.000 0.000 0.311 73 V C 0.023 176.138 176.094 0.035 0.000 1.120 73 V CA -0.985 61.341 62.300 0.044 0.000 0.980 73 V CB 1.984 33.842 31.823 0.058 0.000 1.033 73 V HN 0.934 nan 8.190 nan 0.000 0.429 74 N N 1.361 120.065 118.700 0.006 0.000 2.727 74 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 74 N C 1.259 176.752 175.510 -0.028 0.000 1.048 74 N CA 0.880 53.914 53.050 -0.027 0.000 0.714 74 N CB -0.447 38.041 38.487 0.003 0.000 0.959 74 N HN 0.982 nan 8.380 nan 0.000 0.544 75 A N 0.231 123.039 122.820 -0.019 0.000 1.908 75 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 75 A C 2.173 179.755 177.584 -0.002 0.000 1.181 75 A CA 1.814 53.854 52.037 0.004 0.000 0.627 75 A CB -0.174 18.830 19.000 0.007 0.000 0.818 75 A HN 0.459 nan 8.150 nan 0.000 0.445 76 K N -0.550 119.801 120.400 -0.083 0.000 2.057 76 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 76 K C 2.328 178.875 176.600 -0.089 0.000 1.049 76 K CA 1.105 57.333 56.287 -0.099 0.000 0.931 76 K CB -0.318 32.009 32.500 -0.289 0.000 0.714 76 K HN 0.445 nan 8.250 nan 0.000 0.440 77 A N 1.137 123.775 122.820 -0.302 0.000 1.902 77 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 77 A C 2.080 179.789 177.584 0.208 0.000 1.181 77 A CA 1.422 53.417 52.037 -0.070 0.000 0.623 77 A CB -0.667 18.257 19.000 -0.127 0.000 0.818 77 A HN 0.183 nan 8.150 nan 0.000 0.443 78 L N -0.768 120.528 121.223 0.121 0.000 2.093 78 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 78 L C 2.941 179.903 176.870 0.154 0.000 1.085 78 L CA 1.121 56.043 54.840 0.136 0.000 0.755 78 L CB -0.670 41.450 42.059 0.101 0.000 0.904 78 L HN 0.338 nan 8.230 nan 0.000 0.435 79 A N -0.227 122.693 122.820 0.168 0.000 1.930 79 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 79 A C 2.198 179.914 177.584 0.220 0.000 1.175 79 A CA 1.270 53.403 52.037 0.160 0.000 0.627 79 A CB -1.013 18.080 19.000 0.155 0.000 0.815 79 A HN 0.686 nan 8.150 nan 0.000 0.443 80 W N 0.773 122.192 121.300 0.199 0.000 2.333 80 W HA -0.173 4.487 4.660 0.000 0.000 0.316 80 W C 2.034 178.719 176.519 0.277 0.000 1.215 80 W CA 1.880 59.405 57.345 0.299 0.000 1.278 80 W CB -0.603 29.145 29.460 0.479 0.000 1.154 80 W HN 0.358 nan 8.180 nan 0.000 0.486 81 G N 0.576 109.577 108.800 0.335 0.000 2.422 81 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 81 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 81 G C 1.440 176.355 174.900 0.025 0.000 1.140 81 G CA 1.112 46.318 45.100 0.177 0.000 0.775 81 G HN 0.133 nan 8.290 nan 0.000 0.545 82 K N 0.269 120.674 120.400 0.009 0.000 2.148 82 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 82 K C 2.447 178.946 176.600 -0.169 0.000 1.050 82 K CA 0.900 57.145 56.287 -0.069 0.000 0.942 82 K CB -0.257 32.211 32.500 -0.053 0.000 0.724 82 K HN 0.360 nan 8.250 nan 0.000 0.446 83 Q N -1.346 118.288 119.800 -0.276 0.000 2.224 83 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 83 Q C 0.664 176.171 176.000 -0.821 0.000 0.970 83 Q CA 1.322 56.773 55.803 -0.586 0.000 0.865 83 Q CB 0.199 28.451 28.738 -0.810 0.000 0.922 83 Q HN 0.404 nan 8.270 nan 0.000 0.445 84 Y N -0.527 119.626 120.300 -0.245 0.000 2.430 84 Y HA 0.051 4.601 4.550 -0.000 0.000 0.248 84 Y C 1.781 177.618 175.900 -0.106 0.000 1.108 84 Y CA 0.305 58.307 58.100 -0.163 0.000 1.264 84 Y CB 0.328 38.685 38.460 -0.172 0.000 1.172 84 Y HN 0.221 nan 8.280 nan 0.000 0.520 85 E N 0.247 120.441 120.200 -0.009 0.000 2.114 85 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 85 E C 1.204 177.752 176.600 -0.086 0.000 1.008 85 E CA 1.881 58.256 56.400 -0.043 0.000 0.810 85 E CB -0.371 29.288 29.700 -0.068 0.000 0.739 85 E HN 0.302 nan 8.360 nan 0.000 0.456 86 N N 1.679 120.320 118.700 -0.098 0.000 2.013 86 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 86 N C 1.453 176.888 175.510 -0.126 0.000 1.051 86 N CA 1.792 54.781 53.050 -0.103 0.000 0.851 86 N CB -0.710 37.718 38.487 -0.099 0.000 1.044 86 N HN 0.250 nan 8.380 nan 0.000 0.422 87 D N 0.795 121.120 120.400 -0.124 0.000 2.203 87 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 87 D C 1.695 177.733 176.300 -0.437 0.000 0.997 87 D CA 1.355 55.241 54.000 -0.190 0.000 0.863 87 D CB -0.475 40.288 40.800 -0.063 0.000 0.928 87 D HN 0.345 nan 8.370 nan 0.000 0.458 88 A N 0.443 122.961 122.820 -0.504 0.000 1.930 88 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 88 A C 2.172 179.605 177.584 -0.251 0.000 1.175 88 A CA 1.304 52.959 52.037 -0.636 0.000 0.627 88 A CB -0.407 18.417 19.000 -0.293 0.000 0.815 88 A HN 0.098 nan 8.150 nan 0.000 0.443 89 R N -0.811 119.598 120.500 -0.152 0.000 2.066 89 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 89 R C 2.188 178.490 176.300 0.005 0.000 1.131 89 R CA 1.942 58.010 56.100 -0.052 0.000 0.955 89 R CB -0.641 29.618 30.300 -0.068 0.000 0.851 89 R HN 0.480 nan 8.270 nan 0.000 0.432 90 T N 2.115 116.635 114.554 -0.057 0.000 2.684 90 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 90 T C 1.652 176.343 174.700 -0.014 0.000 1.036 90 T CA 1.429 63.505 62.100 -0.039 0.000 1.148 90 T CB -0.286 68.538 68.868 -0.073 0.000 0.863 90 T HN 0.145 nan 8.240 nan 0.000 0.436 91 L N 0.895 122.079 121.223 -0.065 0.000 2.083 91 L HA 0.082 4.422 4.340 -0.000 0.000 0.209 91 L C 1.945 178.863 176.870 0.081 0.000 1.083 91 L CA 1.561 56.389 54.840 -0.021 0.000 0.752 91 L CB -1.122 40.867 42.059 -0.117 0.000 0.899 91 L HN 0.302 nan 8.230 nan 0.000 0.433 92 F N 0.534 120.442 119.950 -0.070 0.000 2.146 92 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 92 F C 2.222 177.936 175.800 -0.144 0.000 1.096 92 F CA 1.800 59.734 58.000 -0.110 0.000 1.275 92 F CB -0.238 38.625 39.000 -0.230 0.000 1.008 92 F HN 0.230 nan 8.300 nan 0.000 0.480 93 E N -0.085 119.977 120.200 -0.230 0.000 2.023 93 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 93 E C 2.096 178.530 176.600 -0.276 0.000 1.003 93 E CA 1.793 58.011 56.400 -0.303 0.000 0.809 93 E CB -0.613 29.047 29.700 -0.067 0.000 0.755 93 E HN 0.510 nan 8.360 nan 0.000 0.449 94 F N 1.729 121.547 119.950 -0.220 0.000 2.027 94 F HA -0.323 4.204 4.527 -0.000 0.000 0.297 94 F C 2.369 178.072 175.800 -0.162 0.000 1.129 94 F CA 2.333 60.243 58.000 -0.150 0.000 1.195 94 F CB -0.769 38.176 39.000 -0.091 0.000 0.960 94 F HN -0.060 nan 8.300 nan 0.000 0.485 95 T N -0.120 114.455 114.554 0.035 0.000 2.684 95 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 95 T C 2.132 176.711 174.700 -0.202 0.000 1.036 95 T CA 1.994 64.082 62.100 -0.020 0.000 1.148 95 T CB -0.749 68.242 68.868 0.206 0.000 0.863 95 T HN 0.515 nan 8.240 nan 0.000 0.436 96 S N 0.140 115.550 115.700 -0.484 0.000 2.446 96 S HA 0.324 4.794 4.470 -0.000 0.000 0.225 96 S C 2.110 176.482 174.600 -0.380 0.000 1.016 96 S CA 0.868 58.746 58.200 -0.536 0.000 0.943 96 S CB -0.276 62.077 63.200 -1.411 0.000 0.786 96 S HN 0.754 nan 8.310 nan 0.000 0.508 97 G N 1.020 109.575 108.800 -0.409 0.000 2.336 97 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 97 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 97 G C 0.397 175.147 174.900 -0.250 0.000 1.053 97 G CA 0.299 45.223 45.100 -0.292 0.000 0.625 97 G HN 1.590 nan 8.290 nan 0.000 0.511 98 V N 0.129 119.862 119.914 -0.301 0.000 3.287 98 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 98 V C 0.340 176.347 176.094 -0.144 0.000 1.103 98 V CA 0.167 62.361 62.300 -0.177 0.000 1.159 98 V CB 1.418 33.183 31.823 -0.097 0.000 1.036 98 V HN 0.827 nan 8.190 nan 0.000 0.487 99 N N 1.705 120.365 118.700 -0.067 0.000 2.399 99 N HA 0.583 5.323 4.740 -0.000 0.000 0.295 99 N C -1.107 174.394 175.510 -0.014 0.000 1.048 99 N CA -0.533 52.491 53.050 -0.043 0.000 0.886 99 N CB 1.854 40.319 38.487 -0.037 0.000 1.185 99 N HN 0.735 nan 8.380 nan 0.000 0.487 100 V N 1.830 121.740 119.914 -0.007 0.000 2.555 100 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 100 V C -0.007 176.070 176.094 -0.029 0.000 1.038 100 V CA -0.639 61.655 62.300 -0.010 0.000 0.887 100 V CB 1.618 33.447 31.823 0.009 0.000 0.991 100 V HN 0.758 nan 8.190 nan 0.000 0.434 101 T N 2.944 117.474 114.554 -0.040 0.000 2.876 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 101 T C -0.611 174.065 174.700 -0.041 0.000 1.014 101 T CA -0.603 61.474 62.100 -0.037 0.000 0.986 101 T CB 1.278 70.129 68.868 -0.030 0.000 1.021 101 T HN 0.706 nan 8.240 nan 0.000 0.458 102 E N 1.753 121.932 120.200 -0.034 0.000 2.384 102 E HA 0.219 4.569 4.350 -0.000 0.000 0.266 102 E C -0.443 176.150 176.600 -0.012 0.000 1.012 102 E CA 0.050 56.433 56.400 -0.028 0.000 0.901 102 E CB 1.276 30.958 29.700 -0.030 0.000 0.967 102 E HN 0.417 nan 8.360 nan 0.000 0.435 103 S N 3.950 119.653 115.700 0.004 0.000 2.312 103 S HA 0.232 4.702 4.470 -0.000 0.000 0.173 103 S C -1.811 172.828 174.600 0.065 0.000 1.488 103 S CA -1.460 56.757 58.200 0.029 0.000 1.239 103 S CB 0.454 63.672 63.200 0.031 0.000 1.215 103 S HN 0.226 nan 8.310 nan 0.000 0.438 104 P HA -0.184 nan 4.420 nan 0.000 0.233 104 P C 0.335 177.755 177.300 0.200 0.000 0.801 104 P CA 1.291 64.482 63.100 0.151 0.000 1.108 104 P CB 0.192 31.971 31.700 0.132 0.000 0.711 105 I N -2.383 118.246 120.570 0.097 0.000 2.769 105 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 105 I C -1.250 174.794 176.117 -0.122 0.000 1.128 105 I CA -1.369 59.909 61.300 -0.036 0.000 1.031 105 I CB 1.979 39.885 38.000 -0.156 0.000 1.235 105 I HN -0.081 nan 8.210 nan 0.000 0.423 106 I N 6.305 126.752 120.570 -0.204 0.000 2.607 106 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 106 I C -1.446 174.503 176.117 -0.279 0.000 1.129 106 I CA -0.520 60.679 61.300 -0.169 0.000 1.042 106 I CB 2.014 39.982 38.000 -0.053 0.000 1.242 106 I HN 0.447 nan 8.210 nan 0.000 0.421 107 Y N 3.618 123.899 120.300 -0.032 0.000 2.352 107 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 107 Y C 1.357 177.209 175.900 -0.080 0.000 1.166 107 Y CA -0.483 57.598 58.100 -0.032 0.000 1.182 107 Y CB 1.109 39.559 38.460 -0.017 0.000 1.216 107 Y HN 0.507 nan 8.280 nan 0.000 0.474 108 R N 0.554 121.099 120.500 0.074 0.000 2.115 108 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 108 R C -0.742 175.542 176.300 -0.028 0.000 1.111 108 R CA 1.886 57.930 56.100 -0.093 0.000 0.976 108 R CB 0.017 30.163 30.300 -0.257 0.000 0.870 108 R HN 0.978 nan 8.270 nan 0.000 0.445 109 D N -2.712 117.726 120.400 0.063 0.000 2.851 109 D HA -0.063 4.577 4.640 -0.000 0.000 0.339 109 D C 0.024 176.343 176.300 0.032 0.000 1.347 109 D CA -0.398 53.642 54.000 0.068 0.000 0.888 109 D CB 0.189 41.011 40.800 0.037 0.000 1.431 109 D HN -0.022 nan 8.370 nan 0.000 0.509 110 E N -0.248 119.963 120.200 0.019 0.000 2.338 110 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 110 E C 1.521 178.093 176.600 -0.047 0.000 1.007 110 E CA 1.706 58.086 56.400 -0.033 0.000 0.849 110 E CB -0.495 29.197 29.700 -0.013 0.000 0.774 110 E HN 0.346 nan 8.360 nan 0.000 0.506 111 S N 0.503 116.200 115.700 -0.005 0.000 2.474 111 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 111 S C 1.383 176.012 174.600 0.048 0.000 0.997 111 S CA 0.935 59.148 58.200 0.023 0.000 0.949 111 S CB -0.731 62.483 63.200 0.024 0.000 0.766 111 S HN 0.412 nan 8.310 nan 0.000 0.517 112 M N -0.645 118.939 119.600 -0.025 0.000 2.762 112 M HA -0.200 4.280 4.480 -0.000 0.000 0.190 112 M C 0.611 177.105 176.300 0.324 0.000 0.586 112 M CA 0.678 55.942 55.300 -0.060 0.000 0.620 112 M CB -0.894 31.575 32.600 -0.218 0.000 2.269 112 M HN 0.346 nan 8.290 nan 0.000 0.563 113 R N -0.413 120.210 120.500 0.206 0.000 2.210 113 R HA 0.153 4.493 4.340 -0.000 0.000 0.203 113 R C 1.031 177.500 176.300 0.280 0.000 1.010 113 R CA 1.448 57.627 56.100 0.132 0.000 1.008 113 R CB -0.027 30.255 30.300 -0.030 0.000 0.923 113 R HN 0.616 nan 8.270 nan 0.000 0.469 114 T N -1.541 113.213 114.554 0.334 0.000 2.841 114 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 114 T C -0.469 174.400 174.700 0.282 0.000 0.991 114 T CA -0.748 61.563 62.100 0.352 0.000 0.966 114 T CB 2.381 71.440 68.868 0.318 0.000 0.962 114 T HN 0.154 nan 8.240 nan 0.000 0.438 115 A N 1.296 124.252 122.820 0.227 0.000 2.588 115 A HA 0.962 5.282 4.320 -0.000 0.000 0.290 115 A C -0.541 177.086 177.584 0.071 0.000 1.136 115 A CA -0.610 51.423 52.037 -0.006 0.000 0.681 115 A CB 1.060 19.837 19.000 -0.370 0.000 1.282 115 A HN 2.098 nan 8.150 nan 0.000 0.421 116 C N -1.616 117.654 119.300 -0.049 0.000 3.239 116 C HA 0.897 5.357 4.460 -0.000 0.000 0.317 116 C C -0.336 174.661 174.990 0.012 0.000 1.310 116 C CA -0.302 58.727 59.018 0.020 0.000 1.371 116 C CB 1.106 28.867 27.740 0.035 0.000 1.714 116 C HN 1.157 nan 8.230 nan 0.000 0.473 117 S N 2.901 118.659 115.700 0.098 0.000 2.204 117 S HA 0.527 4.997 4.470 -0.000 0.000 0.147 117 S C -2.609 172.111 174.600 0.199 0.000 1.711 117 S CA -0.290 58.016 58.200 0.176 0.000 1.274 117 S CB 0.146 63.522 63.200 0.292 0.000 1.257 117 S HN 0.809 nan 8.310 nan 0.000 0.404 118 P HA 0.109 nan 4.420 nan 0.000 0.266 118 P C 0.371 177.757 177.300 0.144 0.000 1.193 118 P CA -0.031 63.237 63.100 0.281 0.000 0.770 118 P CB 0.563 32.454 31.700 0.318 0.000 0.836 119 D N 0.367 120.831 120.400 0.106 0.000 2.219 119 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 119 D C 1.166 177.429 176.300 -0.062 0.000 0.970 119 D CA 1.446 55.441 54.000 -0.009 0.000 0.851 119 D CB 0.071 40.832 40.800 -0.064 0.000 0.943 119 D HN 0.601 nan 8.370 nan 0.000 0.488 120 G N -0.820 107.935 108.800 -0.074 0.000 2.368 120 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 120 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 120 G C -1.914 172.898 174.900 -0.147 0.000 1.467 120 G CA -0.918 44.123 45.100 -0.100 0.000 0.804 120 G HN 0.024 nan 8.290 nan 0.000 0.535 121 L N -0.002 121.154 121.223 -0.112 0.000 2.313 121 L HA 0.547 4.887 4.340 -0.000 0.000 0.283 121 L C -0.067 176.752 176.870 -0.085 0.000 1.013 121 L CA -0.754 54.012 54.840 -0.124 0.000 0.816 121 L CB 1.763 43.765 42.059 -0.094 0.000 1.236 121 L HN 0.497 nan 8.230 nan 0.000 0.419 122 C N 0.980 120.230 119.300 -0.083 0.000 2.350 122 C HA 0.192 4.652 4.460 -0.000 0.000 0.348 122 C C 1.985 176.976 174.990 0.002 0.000 1.260 122 C CA -0.140 58.877 59.018 -0.001 0.000 1.966 122 C CB 1.254 29.066 27.740 0.119 0.000 2.380 122 C HN 1.053 nan 8.230 nan 0.000 0.535 123 S N 1.829 117.533 115.700 0.007 0.000 2.421 123 S HA -0.269 4.201 4.470 -0.000 0.000 0.239 123 S C 1.050 175.655 174.600 0.007 0.000 1.054 123 S CA 2.411 60.610 58.200 -0.001 0.000 1.035 123 S CB -0.432 62.761 63.200 -0.011 0.000 0.840 123 S HN 0.910 nan 8.310 nan 0.000 0.475 124 D N 0.033 120.452 120.400 0.031 0.000 2.340 124 D HA 0.288 4.928 4.640 -0.000 0.000 0.217 124 D C 1.261 177.564 176.300 0.005 0.000 1.081 124 D CA 0.433 54.450 54.000 0.028 0.000 0.842 124 D CB -0.767 40.072 40.800 0.066 0.000 0.934 124 D HN 0.718 nan 8.370 nan 0.000 0.511 125 G N 0.282 109.075 108.800 -0.012 0.000 2.198 125 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 125 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 125 G C -0.287 174.568 174.900 -0.076 0.000 1.042 125 G CA -0.245 44.833 45.100 -0.037 0.000 0.791 125 G HN 0.395 nan 8.290 nan 0.000 0.502 126 N N 0.012 118.642 118.700 -0.116 0.000 2.430 126 N HA 0.659 5.399 4.740 -0.000 0.000 0.298 126 N C 0.736 175.953 175.510 -0.487 0.000 1.130 126 N CA 0.484 53.381 53.050 -0.254 0.000 0.894 126 N CB 1.479 39.782 38.487 -0.308 0.000 1.209 126 N HN 0.440 nan 8.380 nan 0.000 0.503 127 G N -0.048 108.102 108.800 -1.083 0.000 2.504 127 G HA2 0.512 4.472 3.960 -0.000 0.000 0.288 127 G HA3 0.512 4.472 3.960 -0.000 0.000 0.288 127 G C -0.989 172.789 174.900 -1.870 0.000 1.182 127 G CA -0.159 43.603 45.100 -2.231 0.000 0.894 127 G HN 0.432 nan 8.290 nan 0.000 0.521 128 L N -0.093 120.467 121.223 -1.105 0.000 2.376 128 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 128 L C -0.855 176.011 176.870 -0.005 0.000 0.987 128 L CA -0.805 53.754 54.840 -0.467 0.000 0.828 128 L CB 2.317 44.121 42.059 -0.425 0.000 1.249 128 L HN 0.469 nan 8.230 nan 0.000 0.409 129 E N 4.432 124.708 120.200 0.126 0.000 2.102 129 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 129 E C -1.824 174.632 176.600 -0.239 0.000 0.894 129 E CA -0.334 56.113 56.400 0.078 0.000 0.746 129 E CB 1.179 30.999 29.700 0.200 0.000 1.129 129 E HN 0.534 nan 8.360 nan 0.000 0.416 130 L N 4.795 125.877 121.223 -0.235 0.000 2.353 130 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 130 L C -1.083 175.673 176.870 -0.191 0.000 1.003 130 L CA -0.389 54.281 54.840 -0.282 0.000 0.862 130 L CB 0.783 42.673 42.059 -0.281 0.000 1.221 130 L HN 0.375 nan 8.230 nan 0.000 0.430 131 K N 3.320 123.572 120.400 -0.248 0.000 2.098 131 K HA 0.555 4.875 4.320 -0.000 0.000 0.261 131 K C -0.734 175.918 176.600 0.087 0.000 0.987 131 K CA -0.429 55.798 56.287 -0.101 0.000 0.916 131 K CB 1.296 33.675 32.500 -0.202 0.000 1.039 131 K HN 0.530 nan 8.250 nan 0.000 0.455 132 C N 3.945 123.364 119.300 0.198 0.000 2.439 132 C HA 0.294 4.754 4.460 -0.000 0.000 0.298 132 C C -2.317 172.928 174.990 0.425 0.000 1.094 132 C CA -1.978 57.244 59.018 0.340 0.000 1.609 132 C CB -0.956 27.003 27.740 0.364 0.000 1.723 132 C HN 0.635 nan 8.230 nan 0.000 0.423 133 P HA -0.049 nan 4.420 nan 0.000 0.264 133 P C 0.572 177.986 177.300 0.190 0.000 1.179 133 P CA 0.166 63.433 63.100 0.277 0.000 0.763 133 P CB 0.459 32.322 31.700 0.271 0.000 0.806 134 F N 1.778 121.706 119.950 -0.036 0.000 2.186 134 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 134 F C 1.213 176.798 175.800 -0.359 0.000 1.090 134 F CA 1.476 59.279 58.000 -0.329 0.000 1.307 134 F CB -0.105 38.779 39.000 -0.194 0.000 1.019 134 F HN 0.259 nan 8.300 nan 0.000 0.489 135 T N -2.628 111.851 114.554 -0.124 0.000 2.824 135 T HA 0.278 4.628 4.350 -0.000 0.000 0.280 135 T C 1.046 175.711 174.700 -0.058 0.000 0.995 135 T CA -0.276 61.732 62.100 -0.153 0.000 1.009 135 T CB 1.690 70.541 68.868 -0.027 0.000 0.955 135 T HN 0.016 nan 8.240 nan 0.000 0.452 136 S N 1.365 117.006 115.700 -0.099 0.000 2.399 136 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 136 S C 2.027 176.695 174.600 0.113 0.000 1.022 136 S CA 0.868 59.068 58.200 -0.001 0.000 0.983 136 S CB -0.457 62.699 63.200 -0.073 0.000 0.803 136 S HN 0.815 nan 8.310 nan 0.000 0.480 137 R N 1.487 122.023 120.500 0.059 0.000 2.096 137 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 137 R C 1.236 177.602 176.300 0.110 0.000 1.139 137 R CA 1.996 58.140 56.100 0.073 0.000 0.952 137 R CB -0.452 29.871 30.300 0.039 0.000 0.854 137 R HN 0.253 nan 8.270 nan 0.000 0.436 138 D N -0.032 120.447 120.400 0.132 0.000 2.117 138 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 138 D C 1.604 178.038 176.300 0.223 0.000 0.987 138 D CA 1.115 55.215 54.000 0.167 0.000 0.829 138 D CB -0.473 40.438 40.800 0.185 0.000 0.961 138 D HN 0.222 nan 8.370 nan 0.000 0.460 139 F N 1.173 121.202 119.950 0.131 0.000 2.065 139 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 139 F C 2.270 178.157 175.800 0.144 0.000 1.112 139 F CA 1.505 59.604 58.000 0.164 0.000 1.212 139 F CB -0.162 38.891 39.000 0.087 0.000 0.975 139 F HN -0.157 nan 8.300 nan 0.000 0.476 140 M N 0.329 120.029 119.600 0.168 0.000 2.108 140 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 140 M C 2.311 178.574 176.300 -0.062 0.000 1.066 140 M CA 1.655 56.972 55.300 0.028 0.000 1.107 140 M CB -1.100 31.550 32.600 0.083 0.000 1.356 140 M HN 0.246 nan 8.290 nan 0.000 0.406 141 K N -0.320 120.092 120.400 0.021 0.000 2.020 141 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 141 K C 1.990 178.619 176.600 0.048 0.000 1.050 141 K CA 1.837 58.149 56.287 0.042 0.000 0.929 141 K CB -0.361 32.194 32.500 0.091 0.000 0.714 141 K HN 0.183 nan 8.250 nan 0.000 0.443 142 F N 1.839 121.726 119.950 -0.105 0.000 2.113 142 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 142 F C 2.424 178.073 175.800 -0.253 0.000 1.103 142 F CA 1.587 59.544 58.000 -0.072 0.000 1.248 142 F CB -0.568 38.459 39.000 0.046 0.000 0.999 142 F HN -0.006 nan 8.300 nan 0.000 0.475 143 R N 0.747 120.811 120.500 -0.728 0.000 2.103 143 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 143 R C 1.900 177.729 176.300 -0.785 0.000 1.142 143 R CA 2.292 57.733 56.100 -1.097 0.000 0.960 143 R CB -0.966 28.854 30.300 -0.801 0.000 0.858 143 R HN 0.504 nan 8.270 nan 0.000 0.439 144 L N -2.138 118.839 121.223 -0.409 0.000 2.298 144 L HA 0.281 4.621 4.340 -0.000 0.000 0.209 144 L C 1.955 178.727 176.870 -0.163 0.000 1.084 144 L CA 0.810 55.505 54.840 -0.242 0.000 0.816 144 L CB 0.016 42.000 42.059 -0.124 0.000 0.967 144 L HN 0.418 nan 8.230 nan 0.000 0.460 145 G N -1.064 107.666 108.800 -0.116 0.000 3.159 145 G HA2 0.375 4.335 3.960 -0.000 0.000 0.232 145 G HA3 0.375 4.335 3.960 -0.000 0.000 0.232 145 G C 1.002 175.937 174.900 0.059 0.000 1.116 145 G CA 0.434 45.528 45.100 -0.010 0.000 0.767 145 G HN 0.398 nan 8.290 nan 0.000 0.547 146 G N 0.802 109.608 108.800 0.009 0.000 2.602 146 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.306 146 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.306 146 G C 0.946 176.076 174.900 0.384 0.000 1.301 146 G CA 0.545 45.737 45.100 0.153 0.000 0.974 146 G HN 0.525 nan 8.290 nan 0.000 0.547 147 F N 1.913 122.004 119.950 0.235 0.000 2.048 147 F HA -0.222 4.305 4.527 -0.000 0.000 0.296 147 F C 2.892 178.746 175.800 0.091 0.000 1.109 147 F CA 3.148 61.247 58.000 0.164 0.000 1.214 147 F CB -0.144 38.921 39.000 0.107 0.000 0.963 147 F HN 0.498 nan 8.300 nan 0.000 0.491 148 E N -0.215 120.251 120.200 0.443 0.000 2.472 148 E HA -0.087 4.263 4.350 -0.000 0.000 0.200 148 E C 1.952 178.631 176.600 0.131 0.000 1.046 148 E CA 0.810 57.379 56.400 0.281 0.000 0.871 148 E CB -0.468 29.360 29.700 0.212 0.000 0.806 148 E HN 0.526 nan 8.360 nan 0.000 0.533 149 A N 0.941 123.840 122.820 0.132 0.000 2.195 149 A HA 0.129 4.449 4.320 -0.000 0.000 0.210 149 A C 1.230 178.844 177.584 0.050 0.000 1.165 149 A CA -0.260 51.839 52.037 0.104 0.000 0.806 149 A CB -0.011 19.096 19.000 0.179 0.000 0.847 149 A HN 0.064 nan 8.150 nan 0.000 0.482 150 I N 2.770 123.310 120.570 -0.050 0.000 2.452 150 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 150 I C 0.230 176.222 176.117 -0.208 0.000 1.079 150 I CA -0.493 60.681 61.300 -0.210 0.000 1.387 150 I CB 0.624 38.290 38.000 -0.557 0.000 1.404 150 I HN 0.295 nan 8.210 nan 0.000 0.522 151 K N 4.266 124.518 120.400 -0.246 0.000 2.527 151 K HA 0.016 4.336 4.320 -0.000 0.000 0.278 151 K C 0.821 177.242 176.600 -0.298 0.000 0.981 151 K CA -0.109 55.974 56.287 -0.340 0.000 1.009 151 K CB 0.402 32.559 32.500 -0.572 0.000 0.895 151 K HN 0.556 nan 8.250 nan 0.000 0.493 152 S N 2.503 118.078 115.700 -0.209 0.000 2.393 152 S HA -0.318 4.152 4.470 -0.000 0.000 0.235 152 S C 1.989 176.502 174.600 -0.144 0.000 1.061 152 S CA 2.180 60.302 58.200 -0.131 0.000 1.129 152 S CB -0.477 62.668 63.200 -0.091 0.000 1.011 152 S HN 0.796 nan 8.310 nan 0.000 0.436 153 A N 0.315 122.974 122.820 -0.269 0.000 1.927 153 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 153 A C 1.971 179.499 177.584 -0.094 0.000 1.185 153 A CA 2.096 53.936 52.037 -0.328 0.000 0.639 153 A CB -1.037 17.530 19.000 -0.721 0.000 0.820 153 A HN 0.645 nan 8.150 nan 0.000 0.451 154 Y N -1.515 118.662 120.300 -0.205 0.000 2.242 154 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 154 Y C 2.401 178.150 175.900 -0.252 0.000 1.137 154 Y CA 1.238 59.226 58.100 -0.187 0.000 1.181 154 Y CB -0.924 37.377 38.460 -0.265 0.000 0.989 154 Y HN 0.426 nan 8.280 nan 0.000 0.527 155 M N 0.321 119.850 119.600 -0.118 0.000 2.086 155 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 155 M C 2.333 178.514 176.300 -0.199 0.000 1.067 155 M CA 2.022 57.189 55.300 -0.222 0.000 1.116 155 M CB -0.760 31.712 32.600 -0.213 0.000 1.348 155 M HN 0.107 nan 8.290 nan 0.000 0.407 156 A N -0.326 122.467 122.820 -0.045 0.000 1.917 156 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 156 A C 2.190 179.816 177.584 0.071 0.000 1.182 156 A CA 2.284 54.383 52.037 0.104 0.000 0.633 156 A CB -1.185 17.927 19.000 0.187 0.000 0.819 156 A HN 0.780 nan 8.150 nan 0.000 0.448 157 Q N -0.321 119.491 119.800 0.019 0.000 2.084 157 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 157 Q C 1.918 177.856 176.000 -0.103 0.000 0.978 157 Q CA 2.052 57.852 55.803 -0.005 0.000 0.844 157 Q CB -0.269 28.494 28.738 0.041 0.000 0.898 157 Q HN 0.397 nan 8.270 nan 0.000 0.426 158 V N 1.274 121.094 119.914 -0.156 0.000 2.261 158 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 158 V C 2.515 178.403 176.094 -0.344 0.000 1.047 158 V CA 2.015 64.131 62.300 -0.307 0.000 1.015 158 V CB -0.643 31.070 31.823 -0.183 0.000 0.642 158 V HN 0.466 nan 8.190 nan 0.000 0.446 159 Q N -1.069 118.601 119.800 -0.216 0.000 2.124 159 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 159 Q C 2.116 178.148 176.000 0.053 0.000 0.977 159 Q CA 1.945 57.701 55.803 -0.080 0.000 0.850 159 Q CB -0.599 28.022 28.738 -0.196 0.000 0.901 159 Q HN 0.762 nan 8.270 nan 0.000 0.429 160 Y N 1.869 122.067 120.300 -0.170 0.000 2.165 160 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 160 Y C 2.476 178.199 175.900 -0.295 0.000 1.155 160 Y CA 1.644 59.441 58.100 -0.506 0.000 1.164 160 Y CB -0.184 37.965 38.460 -0.518 0.000 0.978 160 Y HN 0.023 nan 8.280 nan 0.000 0.513 161 S N -0.062 115.441 115.700 -0.328 0.000 2.382 161 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 161 S C 2.025 176.322 174.600 -0.505 0.000 1.027 161 S CA 1.712 59.568 58.200 -0.573 0.000 0.991 161 S CB -0.334 62.161 63.200 -1.173 0.000 0.823 161 S HN 0.492 nan 8.310 nan 0.000 0.469 162 M N -0.853 118.525 119.600 -0.369 0.000 2.156 162 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 162 M C 2.007 178.327 176.300 0.033 0.000 1.067 162 M CA 1.265 56.532 55.300 -0.055 0.000 1.131 162 M CB -0.387 32.246 32.600 0.054 0.000 1.368 162 M HN 0.437 nan 8.290 nan 0.000 0.416 163 W N 0.744 121.938 121.300 -0.177 0.000 2.318 163 W HA -0.233 4.427 4.660 0.000 0.000 0.313 163 W C 1.971 178.331 176.519 -0.265 0.000 1.221 163 W CA 1.804 59.042 57.345 -0.179 0.000 1.266 163 W CB -0.460 28.848 29.460 -0.254 0.000 1.150 163 W HN -0.103 nan 8.180 nan 0.000 0.496 164 V N 0.144 119.903 119.914 -0.258 0.000 2.307 164 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 164 V C 2.385 178.346 176.094 -0.222 0.000 1.045 164 V CA 2.613 64.702 62.300 -0.351 0.000 1.024 164 V CB -1.440 30.183 31.823 -0.334 0.000 0.651 164 V HN 0.413 nan 8.190 nan 0.000 0.449 165 T N -3.171 111.321 114.554 -0.104 0.000 3.100 165 T HA 0.070 4.420 4.350 -0.000 0.000 0.253 165 T C 1.137 175.827 174.700 -0.017 0.000 1.118 165 T CA 0.320 62.410 62.100 -0.018 0.000 1.058 165 T CB -0.096 68.856 68.868 0.141 0.000 0.953 165 T HN 0.426 nan 8.240 nan 0.000 0.515 166 R N 0.259 120.736 120.500 -0.039 0.000 3.936 166 R HA -0.124 4.216 4.340 -0.000 0.000 0.366 166 R C -0.426 175.907 176.300 0.055 0.000 1.158 166 R CA 0.986 57.078 56.100 -0.013 0.000 0.969 166 R CB -1.864 28.415 30.300 -0.036 0.000 1.504 166 R HN 0.556 nan 8.270 nan 0.000 0.538 167 K N -0.196 120.273 120.400 0.116 0.000 2.127 167 K HA 0.304 4.624 4.320 -0.000 0.000 0.240 167 K C 0.719 177.408 176.600 0.148 0.000 1.024 167 K CA -0.758 55.619 56.287 0.150 0.000 0.918 167 K CB 0.391 33.004 32.500 0.189 0.000 1.108 167 K HN -0.020 nan 8.250 nan 0.000 0.485 168 N N -0.483 118.293 118.700 0.127 0.000 2.368 168 N HA 0.094 4.834 4.740 -0.000 0.000 0.178 168 N C -0.421 175.160 175.510 0.118 0.000 1.076 168 N CA 0.225 53.340 53.050 0.108 0.000 0.889 168 N CB 0.896 39.426 38.487 0.070 0.000 1.040 168 N HN 0.566 nan 8.380 nan 0.000 0.463 169 A N -0.427 122.473 122.820 0.132 0.000 2.606 169 A HA 0.582 4.902 4.320 -0.000 0.000 0.293 169 A C -2.065 175.616 177.584 0.162 0.000 1.082 169 A CA -0.600 51.507 52.037 0.117 0.000 0.685 169 A CB 1.904 20.910 19.000 0.009 0.000 1.284 169 A HN 0.169 nan 8.150 nan 0.000 0.408 170 W N 0.846 122.084 121.300 -0.104 0.000 3.127 170 W HA 0.578 5.238 4.660 -0.000 0.000 0.330 170 W C -2.057 174.395 176.519 -0.112 0.000 1.187 170 W CA -0.453 56.838 57.345 -0.090 0.000 1.198 170 W CB 1.810 31.272 29.460 0.002 0.000 1.408 170 W HN 0.721 nan 8.180 nan 0.000 0.529 171 Y N 3.259 123.515 120.300 -0.074 0.000 2.313 171 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 171 Y C -0.249 175.761 175.900 0.184 0.000 1.071 171 Y CA -0.265 57.866 58.100 0.053 0.000 1.169 171 Y CB 0.896 39.233 38.460 -0.206 0.000 1.192 171 Y HN 0.136 nan 8.280 nan 0.000 0.487 172 F N 3.628 123.765 119.950 0.312 0.000 2.382 172 F HA 0.769 5.296 4.527 -0.000 0.000 0.361 172 F C -0.547 175.387 175.800 0.224 0.000 1.109 172 F CA -0.640 57.460 58.000 0.166 0.000 1.031 172 F CB 0.158 39.184 39.000 0.044 0.000 1.234 172 F HN 0.516 nan 8.300 nan 0.000 0.445 173 A N 5.296 127.943 122.820 -0.289 0.000 2.423 173 A HA 0.670 4.990 4.320 -0.000 0.000 0.304 173 A C -1.372 176.074 177.584 -0.230 0.000 1.104 173 A CA -0.881 51.148 52.037 -0.013 0.000 0.757 173 A CB 1.446 20.451 19.000 0.009 0.000 1.313 173 A HN 0.788 nan 8.150 nan 0.000 0.423 174 N N -0.352 118.496 118.700 0.245 0.000 2.225 174 N HA 0.506 5.246 4.740 -0.000 0.000 0.298 174 N C -2.166 173.710 175.510 0.610 0.000 1.076 174 N CA -0.277 52.974 53.050 0.334 0.000 0.792 174 N CB 2.230 41.022 38.487 0.509 0.000 1.498 174 N HN 0.647 nan 8.380 nan 0.000 0.474 175 Y N 1.320 121.809 120.300 0.315 0.000 2.462 175 Y HA 0.368 4.918 4.550 0.000 0.000 0.346 175 Y C -1.492 174.423 175.900 0.024 0.000 0.976 175 Y CA -0.809 57.417 58.100 0.210 0.000 1.044 175 Y CB 1.499 40.021 38.460 0.103 0.000 1.230 175 Y HN 0.400 nan 8.280 nan 0.000 0.455 176 D N 7.735 127.511 120.400 -1.041 0.000 2.476 176 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 176 D C -2.316 173.247 176.300 -1.229 0.000 1.291 176 D CA -2.399 50.972 54.000 -1.048 0.000 0.939 176 D CB 2.254 42.414 40.800 -1.067 0.000 1.221 176 D HN 0.332 nan 8.370 nan 0.000 0.567 177 P HA -0.052 nan 4.420 nan 0.000 0.228 177 P C 0.945 177.961 177.300 -0.474 0.000 1.151 177 P CA 0.559 63.132 63.100 -0.879 0.000 0.770 177 P CB 0.423 31.556 31.700 -0.945 0.000 0.786 178 R N -1.642 118.607 120.500 -0.419 0.000 2.161 178 R HA 0.154 4.494 4.340 -0.000 0.000 0.213 178 R C 1.145 177.304 176.300 -0.236 0.000 1.055 178 R CA 0.203 56.152 56.100 -0.251 0.000 0.996 178 R CB -0.360 29.832 30.300 -0.180 0.000 0.901 178 R HN 0.153 nan 8.270 nan 0.000 0.456 179 M N 1.864 121.264 119.600 -0.334 0.000 2.269 179 M HA -0.036 4.444 4.480 -0.000 0.000 0.350 179 M C 0.974 177.183 176.300 -0.151 0.000 1.429 179 M CA 0.640 55.793 55.300 -0.245 0.000 1.063 179 M CB 0.652 33.049 32.600 -0.339 0.000 1.841 179 M HN -0.047 nan 8.290 nan 0.000 0.455 180 K N 2.802 123.148 120.400 -0.089 0.000 2.148 180 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 180 K C 0.560 177.137 176.600 -0.039 0.000 1.050 180 K CA 1.160 57.413 56.287 -0.057 0.000 0.942 180 K CB 0.198 32.676 32.500 -0.037 0.000 0.724 180 K HN 0.620 nan 8.250 nan 0.000 0.446 181 R N -0.587 119.896 120.500 -0.028 0.000 2.817 181 R HA 0.143 4.483 4.340 -0.000 0.000 0.268 181 R C -0.640 175.672 176.300 0.021 0.000 1.027 181 R CA -0.755 55.346 56.100 0.001 0.000 0.928 181 R CB 1.582 31.890 30.300 0.013 0.000 1.228 181 R HN -0.001 nan 8.270 nan 0.000 0.469 182 E N -0.466 119.774 120.200 0.066 0.000 2.539 182 E HA -0.192 4.158 4.350 -0.000 0.000 0.253 182 E C 0.358 177.077 176.600 0.199 0.000 1.145 182 E CA 0.921 57.403 56.400 0.137 0.000 0.738 182 E CB -1.241 28.537 29.700 0.130 0.000 1.308 182 E HN 0.995 nan 8.360 nan 0.000 0.409 183 G N 0.243 109.086 108.800 0.072 0.000 3.210 183 G HA2 0.254 4.214 3.960 -0.000 0.000 0.220 183 G HA3 0.254 4.214 3.960 -0.000 0.000 0.220 183 G C 0.237 175.259 174.900 0.204 0.000 1.200 183 G CA -0.051 44.956 45.100 -0.157 0.000 0.834 183 G HN 0.116 nan 8.290 nan 0.000 0.524 184 L N -0.237 121.287 121.223 0.502 0.000 2.436 184 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 184 L C -1.259 175.968 176.870 0.595 0.000 0.974 184 L CA -1.049 54.158 54.840 0.613 0.000 0.826 184 L CB 2.414 44.765 42.059 0.486 0.000 1.291 184 L HN 0.217 nan 8.230 nan 0.000 0.406 185 H N 3.043 122.397 119.070 0.475 0.000 3.038 185 H HA 0.677 5.233 4.556 -0.000 0.000 0.362 185 H C -1.854 173.736 175.328 0.436 0.000 1.167 185 H CA -0.413 55.759 56.048 0.206 0.000 1.197 185 H CB 1.500 31.198 29.762 -0.107 0.000 1.840 185 H HN 0.521 nan 8.280 nan 0.000 0.540 186 Y N 2.202 122.368 120.300 -0.224 0.000 2.670 186 Y HA 0.645 5.195 4.550 -0.000 0.000 0.334 186 Y C -1.733 174.219 175.900 0.087 0.000 1.185 186 Y CA -0.633 57.574 58.100 0.177 0.000 1.053 186 Y CB 0.377 39.042 38.460 0.341 0.000 1.298 186 Y HN 0.545 nan 8.280 nan 0.000 0.459 187 V N -1.215 119.095 119.914 0.660 0.000 3.167 187 V HA 0.913 5.033 4.120 -0.000 0.000 0.310 187 V C -1.744 174.707 176.094 0.595 0.000 1.207 187 V CA -1.226 61.394 62.300 0.534 0.000 1.059 187 V CB 1.627 33.741 31.823 0.484 0.000 1.079 187 V HN 0.838 nan 8.190 nan 0.000 0.446 188 V N 2.423 122.587 119.914 0.416 0.000 2.444 188 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 188 V C -0.376 175.869 176.094 0.252 0.000 1.022 188 V CA -0.256 62.193 62.300 0.249 0.000 0.850 188 V CB 1.335 33.238 31.823 0.133 0.000 0.992 188 V HN 0.743 nan 8.190 nan 0.000 0.426 189 I N 3.961 124.664 120.570 0.222 0.000 2.404 189 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 189 I C -0.262 175.964 176.117 0.182 0.000 0.992 189 I CA -0.811 60.635 61.300 0.244 0.000 1.149 189 I CB 1.991 40.101 38.000 0.183 0.000 1.315 189 I HN 0.423 nan 8.210 nan 0.000 0.446 190 E N 4.969 125.276 120.200 0.178 0.000 2.249 190 E HA 0.248 4.598 4.350 -0.000 0.000 0.280 190 E C -0.201 176.471 176.600 0.119 0.000 1.016 190 E CA -0.749 55.729 56.400 0.131 0.000 0.830 190 E CB 1.161 30.928 29.700 0.112 0.000 1.081 190 E HN 0.388 nan 8.360 nan 0.000 0.395 191 R N 2.231 122.799 120.500 0.113 0.000 2.537 191 R HA -0.083 4.257 4.340 -0.000 0.000 0.281 191 R C -0.465 175.900 176.300 0.108 0.000 0.988 191 R CA 0.388 56.554 56.100 0.110 0.000 1.077 191 R CB 0.330 30.702 30.300 0.121 0.000 0.932 191 R HN 0.270 nan 8.270 nan 0.000 0.409 192 D N 3.341 123.808 120.400 0.113 0.000 2.425 192 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 192 D C 0.239 176.641 176.300 0.170 0.000 1.080 192 D CA -0.433 53.654 54.000 0.147 0.000 0.836 192 D CB 1.472 42.388 40.800 0.195 0.000 1.125 192 D HN 0.585 nan 8.370 nan 0.000 0.525 193 E N 2.785 123.062 120.200 0.129 0.000 2.204 193 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 193 E C 1.213 177.853 176.600 0.067 0.000 0.989 193 E CA 0.701 57.166 56.400 0.108 0.000 0.824 193 E CB 0.328 30.081 29.700 0.088 0.000 0.756 193 E HN 0.549 nan 8.360 nan 0.000 0.477 194 K N -0.004 120.426 120.400 0.051 0.000 2.097 194 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 194 K C 2.022 178.523 176.600 -0.165 0.000 1.049 194 K CA 1.137 57.393 56.287 -0.052 0.000 0.933 194 K CB -0.187 32.272 32.500 -0.068 0.000 0.717 194 K HN 0.107 nan 8.250 nan 0.000 0.442 195 Y N 0.546 120.728 120.300 -0.198 0.000 2.163 195 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 195 Y C 2.339 177.889 175.900 -0.584 0.000 1.136 195 Y CA 1.173 59.018 58.100 -0.426 0.000 1.147 195 Y CB -0.027 38.274 38.460 -0.264 0.000 0.987 195 Y HN 0.013 nan 8.280 nan 0.000 0.509 196 M N -0.574 119.024 119.600 -0.004 0.000 2.080 196 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 196 M C 2.522 178.839 176.300 0.028 0.000 1.068 196 M CA 1.736 57.121 55.300 0.141 0.000 1.109 196 M CB -1.756 31.040 32.600 0.326 0.000 1.342 196 M HN 0.322 nan 8.290 nan 0.000 0.405 197 A N -0.056 122.760 122.820 -0.008 0.000 1.892 197 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 197 A C 2.573 180.089 177.584 -0.112 0.000 1.188 197 A CA 2.487 54.512 52.037 -0.019 0.000 0.631 197 A CB -1.054 17.919 19.000 -0.046 0.000 0.822 197 A HN 0.493 nan 8.150 nan 0.000 0.447 198 S N -1.023 114.500 115.700 -0.294 0.000 2.351 198 S HA -0.132 4.338 4.470 -0.000 0.000 0.220 198 S C 1.657 176.029 174.600 -0.380 0.000 1.035 198 S CA 1.768 59.727 58.200 -0.402 0.000 1.031 198 S CB -0.539 62.278 63.200 -0.639 0.000 0.928 198 S HN 0.520 nan 8.310 nan 0.000 0.433 199 F N 2.011 121.729 119.950 -0.386 0.000 2.095 199 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 199 F C 2.369 177.964 175.800 -0.341 0.000 1.104 199 F CA 0.871 58.466 58.000 -0.674 0.000 1.232 199 F CB -1.155 36.748 39.000 -1.828 0.000 0.987 199 F HN 0.153 nan 8.300 nan 0.000 0.475 200 D N -0.057 120.397 120.400 0.090 0.000 2.190 200 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 200 D C 2.202 178.610 176.300 0.179 0.000 0.992 200 D CA 1.436 55.630 54.000 0.324 0.000 0.854 200 D CB -0.235 40.744 40.800 0.299 0.000 0.936 200 D HN 0.514 nan 8.370 nan 0.000 0.462 201 E N -0.098 120.139 120.200 0.062 0.000 2.079 201 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 201 E C 2.350 178.986 176.600 0.059 0.000 0.961 201 E CA 0.021 56.454 56.400 0.054 0.000 0.823 201 E CB 0.022 29.726 29.700 0.006 0.000 0.789 201 E HN 0.141 nan 8.360 nan 0.000 0.459 202 I N 1.334 121.910 120.570 0.010 0.000 2.163 202 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 202 I C 2.573 178.737 176.117 0.077 0.000 1.081 202 I CA 0.763 62.070 61.300 0.012 0.000 1.353 202 I CB -0.255 37.696 38.000 -0.082 0.000 1.054 202 I HN 0.028 nan 8.210 nan 0.000 0.407 203 V N 1.410 121.369 119.914 0.075 0.000 2.277 203 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 203 V C -0.345 175.894 176.094 0.242 0.000 1.067 203 V CA 2.326 64.717 62.300 0.151 0.000 1.047 203 V CB -2.016 29.907 31.823 0.167 0.000 0.649 203 V HN 0.323 nan 8.190 nan 0.000 0.447 204 P HA -0.103 nan 4.420 nan 0.000 0.219 204 P C 1.539 178.954 177.300 0.191 0.000 1.150 204 P CA 1.252 64.476 63.100 0.205 0.000 0.814 204 P CB -0.030 31.780 31.700 0.182 0.000 0.787 205 E N -1.639 118.677 120.200 0.192 0.000 2.152 205 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 205 E C 1.747 178.507 176.600 0.267 0.000 0.983 205 E CA 0.592 57.110 56.400 0.196 0.000 0.818 205 E CB -0.692 29.116 29.700 0.180 0.000 0.758 205 E HN 0.193 nan 8.360 nan 0.000 0.467 206 F N 1.559 121.580 119.950 0.119 0.000 2.134 206 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 206 F C 1.949 177.864 175.800 0.191 0.000 1.097 206 F CA 1.230 59.317 58.000 0.145 0.000 1.264 206 F CB 0.026 39.047 39.000 0.034 0.000 1.001 206 F HN -0.093 nan 8.300 nan 0.000 0.479 207 I N 0.462 121.210 120.570 0.297 0.000 2.226 207 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 207 I C 2.301 178.468 176.117 0.083 0.000 1.100 207 I CA 1.536 62.926 61.300 0.150 0.000 1.374 207 I CB -0.585 37.496 38.000 0.135 0.000 1.057 207 I HN 0.240 nan 8.210 nan 0.000 0.413 208 E N 1.168 121.434 120.200 0.109 0.000 2.058 208 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 208 E C 1.959 178.607 176.600 0.081 0.000 0.997 208 E CA 0.970 57.420 56.400 0.084 0.000 0.801 208 E CB -0.409 29.340 29.700 0.083 0.000 0.746 208 E HN 0.451 nan 8.360 nan 0.000 0.450 209 K N 0.747 121.209 120.400 0.104 0.000 2.063 209 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 209 K C 2.220 178.932 176.600 0.186 0.000 1.048 209 K CA 1.258 57.615 56.287 0.116 0.000 0.928 209 K CB -0.361 32.207 32.500 0.113 0.000 0.713 209 K HN 0.243 nan 8.250 nan 0.000 0.442 210 M N 1.019 120.707 119.600 0.146 0.000 2.108 210 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 210 M C 1.503 177.823 176.300 0.034 0.000 1.066 210 M CA 1.509 56.831 55.300 0.036 0.000 1.107 210 M CB -0.360 32.194 32.600 -0.077 0.000 1.356 210 M HN 0.036 nan 8.290 nan 0.000 0.406 211 D N 0.396 120.824 120.400 0.046 0.000 2.097 211 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 211 D C 1.879 178.215 176.300 0.060 0.000 0.989 211 D CA 1.335 55.368 54.000 0.055 0.000 0.827 211 D CB -0.373 40.457 40.800 0.049 0.000 0.966 211 D HN 0.482 nan 8.370 nan 0.000 0.456 212 E N 0.911 121.147 120.200 0.061 0.000 2.058 212 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 212 E C 2.177 178.810 176.600 0.055 0.000 0.997 212 E CA 1.095 57.526 56.400 0.052 0.000 0.801 212 E CB -0.126 29.599 29.700 0.042 0.000 0.746 212 E HN 0.193 nan 8.360 nan 0.000 0.450 213 A N 1.328 124.191 122.820 0.072 0.000 1.908 213 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 213 A C 2.245 179.849 177.584 0.033 0.000 1.181 213 A CA 1.291 53.364 52.037 0.060 0.000 0.627 213 A CB -0.710 18.347 19.000 0.094 0.000 0.818 213 A HN 0.126 nan 8.150 nan 0.000 0.445 214 L N -0.864 120.380 121.223 0.034 0.000 2.141 214 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 214 L C 3.020 179.958 176.870 0.114 0.000 1.094 214 L CA 0.972 55.852 54.840 0.067 0.000 0.763 214 L CB -0.483 41.631 42.059 0.093 0.000 0.908 214 L HN 0.408 nan 8.230 nan 0.000 0.437 215 A N -0.277 122.592 122.820 0.083 0.000 1.898 215 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 215 A C 2.288 179.906 177.584 0.058 0.000 1.181 215 A CA 1.637 53.716 52.037 0.069 0.000 0.620 215 A CB -0.530 18.501 19.000 0.052 0.000 0.819 215 A HN 0.461 nan 8.150 nan 0.000 0.442 216 E N 0.044 120.275 120.200 0.051 0.000 2.219 216 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 216 E C 1.232 177.861 176.600 0.049 0.000 0.998 216 E CA 1.501 57.924 56.400 0.039 0.000 0.818 216 E CB -0.224 29.494 29.700 0.030 0.000 0.741 216 E HN 0.829 nan 8.360 nan 0.000 0.477 217 I N -4.606 116.015 120.570 0.084 0.000 3.856 217 I HA 0.483 4.653 4.170 -0.000 0.000 0.330 217 I C 0.861 177.083 176.117 0.176 0.000 1.546 217 I CA 0.129 61.502 61.300 0.123 0.000 1.132 217 I CB 0.904 38.977 38.000 0.123 0.000 1.157 217 I HN 0.053 nan 8.210 nan 0.000 0.440 218 G N 0.934 109.790 108.800 0.093 0.000 2.143 218 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 218 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 218 G C -0.231 174.588 174.900 -0.134 0.000 0.991 218 G CA 0.069 45.155 45.100 -0.024 0.000 0.689 218 G HN 0.395 nan 8.290 nan 0.000 0.522 219 F N -1.518 118.418 119.950 -0.023 0.000 2.575 219 F HA 0.821 5.348 4.527 -0.000 0.000 0.330 219 F C 0.345 176.141 175.800 -0.008 0.000 1.056 219 F CA -0.988 56.995 58.000 -0.029 0.000 0.964 219 F CB 2.289 41.258 39.000 -0.051 0.000 1.258 219 F HN 0.095 nan 8.300 nan 0.000 0.484 220 V N 2.344 122.383 119.914 0.210 0.000 2.841 220 V HA 0.411 4.531 4.120 -0.000 0.000 0.310 220 V C -1.092 175.103 176.094 0.168 0.000 1.090 220 V CA -1.073 61.324 62.300 0.160 0.000 0.930 220 V CB 1.817 33.698 31.823 0.096 0.000 1.014 220 V HN 0.552 nan 8.190 nan 0.000 0.425 221 F N 5.627 125.602 119.950 0.041 0.000 2.629 221 F HA 0.490 5.017 4.527 -0.000 0.000 0.377 221 F C 1.284 177.093 175.800 0.014 0.000 1.101 221 F CA 1.954 59.954 58.000 0.000 0.000 1.301 221 F CB 0.996 40.012 39.000 0.026 0.000 1.062 221 F HN 0.988 nan 8.300 nan 0.000 0.583 222 G N 3.687 111.939 108.800 -0.914 0.000 2.213 222 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.226 222 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.226 222 G C 1.025 175.743 174.900 -0.303 0.000 0.992 222 G CA 0.230 45.029 45.100 -0.501 0.000 0.632 222 G HN 0.639 nan 8.290 nan 0.000 0.511 223 E N 0.657 120.706 120.200 -0.252 0.000 2.265 223 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 223 E C 2.537 179.014 176.600 -0.205 0.000 0.996 223 E CA 1.220 57.552 56.400 -0.113 0.000 0.832 223 E CB -0.083 29.645 29.700 0.046 0.000 0.756 223 E HN 0.812 nan 8.360 nan 0.000 0.491 224 Q N 0.016 119.514 119.800 -0.503 0.000 2.364 224 Q HA -0.175 4.165 4.340 -0.000 0.000 0.209 224 Q C 0.929 176.628 176.000 -0.501 0.000 0.977 224 Q CA 0.944 56.390 55.803 -0.595 0.000 0.885 224 Q CB -0.151 28.053 28.738 -0.890 0.000 0.941 224 Q HN 0.459 nan 8.270 nan 0.000 0.464 225 W N 1.534 122.771 121.300 -0.105 0.000 3.132 225 W HA 0.339 4.999 4.660 0.000 0.000 0.364 225 W C 0.829 177.324 176.519 -0.040 0.000 1.129 225 W CA -1.125 56.181 57.345 -0.066 0.000 1.815 225 W CB -0.018 29.397 29.460 -0.074 0.000 1.099 225 W HN 0.101 nan 8.180 nan 0.000 0.605 226 R N 0.000 120.564 120.500 0.107 0.000 2.786 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 226 R CA 0.000 56.146 56.100 0.077 0.000 0.921 226 R CB 0.000 30.319 30.300 0.031 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535