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 2fcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRVEKVIIV EGRSDKQKVA AVLNEPVVIV CTNGTISDAR LEELADELEG DATA SEQUENCE YDVYLLADAD EAGEKLRRQF RRMFPEAEHL YIDRAYREVA AAPIWHLAQV DATA SEQUENCE LLRARFDVRI ESLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N 0.590 121.093 120.500 0.004 0.000 2.596 2 R HA 0.587 4.927 4.340 -0.000 0.000 0.267 2 R C -0.441 175.860 176.300 0.001 0.000 1.026 2 R CA -0.993 55.106 56.100 -0.001 0.000 1.087 2 R CB 0.927 31.224 30.300 -0.006 0.000 1.132 2 R HN 0.574 nan 8.270 nan 0.000 0.531 3 R N 0.358 120.852 120.500 -0.010 0.000 2.590 3 R HA 0.119 4.459 4.340 -0.000 0.000 0.274 3 R C -0.672 175.625 176.300 -0.005 0.000 1.061 3 R CA -0.405 55.688 56.100 -0.011 0.000 1.081 3 R CB 0.307 30.583 30.300 -0.040 0.000 0.984 3 R HN 0.181 nan 8.270 nan 0.000 0.448 4 V N 2.872 122.803 119.914 0.029 0.000 2.488 4 V HA 0.017 4.137 4.120 -0.000 0.000 0.277 4 V C 1.273 177.403 176.094 0.060 0.000 1.046 4 V CA 0.222 62.563 62.300 0.068 0.000 0.986 4 V CB 0.887 32.780 31.823 0.117 0.000 0.989 4 V HN 1.060 nan 8.190 nan 0.000 0.475 5 E N 3.799 124.027 120.200 0.046 0.000 2.399 5 E HA 0.156 4.506 4.350 -0.000 0.000 0.205 5 E C 0.475 177.208 176.600 0.222 0.000 0.906 5 E CA -0.143 56.248 56.400 -0.016 0.000 0.998 5 E CB 0.542 30.195 29.700 -0.078 0.000 1.002 5 E HN 0.650 nan 8.360 nan 0.000 0.501 6 K N 0.994 121.531 120.400 0.228 0.000 2.174 6 K HA 0.413 4.732 4.320 -0.000 0.000 0.275 6 K C -1.060 175.755 176.600 0.359 0.000 1.015 6 K CA -0.491 55.983 56.287 0.312 0.000 0.933 6 K CB 2.410 35.065 32.500 0.259 0.000 1.025 6 K HN -0.126 nan 8.250 nan 0.000 0.463 7 V N 4.326 124.477 119.914 0.395 0.000 2.623 7 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 7 V C -0.628 175.643 176.094 0.294 0.000 1.054 7 V CA -0.808 61.656 62.300 0.274 0.000 0.882 7 V CB 1.673 33.608 31.823 0.186 0.000 1.002 7 V HN 0.635 nan 8.190 nan 0.000 0.424 8 I N 5.347 126.004 120.570 0.146 0.000 2.404 8 I HA 0.530 4.700 4.170 -0.000 0.000 0.293 8 I C -0.634 175.478 176.117 -0.009 0.000 0.992 8 I CA -0.443 60.881 61.300 0.041 0.000 1.149 8 I CB 1.876 39.790 38.000 -0.144 0.000 1.315 8 I HN 0.434 nan 8.210 nan 0.000 0.446 9 I N 7.039 127.581 120.570 -0.047 0.000 2.377 9 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 9 I C -0.174 175.852 176.117 -0.151 0.000 0.987 9 I CA -0.774 60.488 61.300 -0.064 0.000 1.185 9 I CB 1.663 39.650 38.000 -0.022 0.000 1.341 9 I HN 0.317 nan 8.210 nan 0.000 0.455 10 V N 1.782 121.631 119.914 -0.108 0.000 3.141 10 V HA 0.498 4.617 4.120 -0.000 0.000 0.312 10 V C 0.359 176.405 176.094 -0.081 0.000 1.157 10 V CA -0.562 61.663 62.300 -0.124 0.000 1.041 10 V CB 1.982 33.739 31.823 -0.110 0.000 1.071 10 V HN 0.857 nan 8.190 nan 0.000 0.441 11 E N 1.034 121.187 120.200 -0.078 0.000 2.190 11 E HA 0.301 4.650 4.350 -0.000 0.000 0.191 11 E C 0.829 177.413 176.600 -0.027 0.000 0.978 11 E CA 0.780 57.155 56.400 -0.042 0.000 0.839 11 E CB 0.367 30.042 29.700 -0.042 0.000 0.787 11 E HN 1.045 nan 8.360 nan 0.000 0.473 12 G N -0.260 108.517 108.800 -0.038 0.000 2.482 12 G HA2 0.189 4.149 3.960 -0.000 0.000 0.317 12 G HA3 0.189 4.149 3.960 -0.000 0.000 0.317 12 G C -0.076 174.804 174.900 -0.033 0.000 1.241 12 G CA -0.583 44.498 45.100 -0.031 0.000 0.967 12 G HN -0.003 nan 8.290 nan 0.000 0.482 13 R N 0.530 121.015 120.500 -0.025 0.000 2.091 13 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 13 R C 2.682 178.962 176.300 -0.033 0.000 1.136 13 R CA 2.296 58.381 56.100 -0.025 0.000 0.959 13 R CB -0.279 30.010 30.300 -0.019 0.000 0.856 13 R HN 0.598 nan 8.270 nan 0.000 0.437 14 S N 0.401 116.081 115.700 -0.034 0.000 2.402 14 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 14 S C 1.345 175.913 174.600 -0.053 0.000 1.021 14 S CA 1.253 59.429 58.200 -0.039 0.000 0.974 14 S CB -0.209 62.970 63.200 -0.036 0.000 0.800 14 S HN 0.288 nan 8.310 nan 0.000 0.484 15 D N 2.166 122.531 120.400 -0.058 0.000 2.104 15 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 15 D C 1.863 178.113 176.300 -0.083 0.000 0.994 15 D CA 1.506 55.460 54.000 -0.077 0.000 0.830 15 D CB -0.367 40.384 40.800 -0.081 0.000 0.959 15 D HN 0.580 nan 8.370 nan 0.000 0.452 16 K N 0.394 120.753 120.400 -0.068 0.000 2.032 16 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 16 K C 2.068 178.630 176.600 -0.064 0.000 1.048 16 K CA 1.169 57.416 56.287 -0.066 0.000 0.927 16 K CB 0.141 32.613 32.500 -0.047 0.000 0.712 16 K HN -0.018 nan 8.250 nan 0.000 0.441 17 Q N 0.666 120.435 119.800 -0.053 0.000 2.084 17 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 17 Q C 2.068 178.033 176.000 -0.059 0.000 0.978 17 Q CA 1.557 57.331 55.803 -0.048 0.000 0.844 17 Q CB -0.193 28.523 28.738 -0.038 0.000 0.898 17 Q HN 0.381 nan 8.270 nan 0.000 0.426 18 K N 0.575 120.934 120.400 -0.070 0.000 2.025 18 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 18 K C 2.128 178.667 176.600 -0.102 0.000 1.049 18 K CA 0.986 57.224 56.287 -0.082 0.000 0.933 18 K CB 0.086 32.532 32.500 -0.091 0.000 0.714 18 K HN -0.038 nan 8.250 nan 0.000 0.438 19 V N 1.404 121.246 119.914 -0.120 0.000 2.287 19 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 19 V C 2.433 178.448 176.094 -0.132 0.000 1.053 19 V CA 2.085 64.291 62.300 -0.155 0.000 1.027 19 V CB -0.792 30.920 31.823 -0.184 0.000 0.646 19 V HN 0.530 nan 8.190 nan 0.000 0.447 20 A N -0.154 122.608 122.820 -0.097 0.000 1.978 20 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 20 A C 2.363 179.913 177.584 -0.056 0.000 1.170 20 A CA 2.037 54.033 52.037 -0.069 0.000 0.636 20 A CB -0.673 18.298 19.000 -0.048 0.000 0.810 20 A HN 0.601 nan 8.150 nan 0.000 0.448 21 A N -0.913 121.873 122.820 -0.057 0.000 2.014 21 A HA 0.118 4.437 4.320 -0.000 0.000 0.218 21 A C 2.004 179.562 177.584 -0.043 0.000 1.163 21 A CA 1.568 53.579 52.037 -0.043 0.000 0.652 21 A CB -0.442 18.534 19.000 -0.041 0.000 0.808 21 A HN 0.382 nan 8.150 nan 0.000 0.449 22 V N -0.064 119.812 119.914 -0.063 0.000 3.235 22 V HA 0.105 4.225 4.120 -0.000 0.000 0.259 22 V C 0.940 177.005 176.094 -0.048 0.000 1.133 22 V CA 0.272 62.537 62.300 -0.058 0.000 1.128 22 V CB -0.529 31.243 31.823 -0.085 0.000 0.757 22 V HN 0.420 nan 8.190 nan 0.000 0.469 23 L N 0.860 122.049 121.223 -0.056 0.000 2.397 23 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 23 L C 0.979 177.849 176.870 0.001 0.000 1.148 23 L CA 0.175 54.996 54.840 -0.033 0.000 0.825 23 L CB 0.358 42.390 42.059 -0.045 0.000 1.117 23 L HN 0.099 nan 8.230 nan 0.000 0.456 24 N N 0.905 119.619 118.700 0.024 0.000 2.235 24 N HA 0.065 4.805 4.740 -0.000 0.000 0.231 24 N C -0.802 174.730 175.510 0.036 0.000 1.177 24 N CA -0.215 52.851 53.050 0.026 0.000 0.874 24 N CB 0.608 39.109 38.487 0.024 0.000 1.097 24 N HN 0.727 nan 8.380 nan 0.000 0.518 25 E N -0.869 119.363 120.200 0.054 0.000 2.393 25 E HA 0.510 4.860 4.350 -0.000 0.000 0.273 25 E C -2.815 173.825 176.600 0.066 0.000 0.918 25 E CA -2.143 54.292 56.400 0.059 0.000 0.773 25 E CB 1.333 31.076 29.700 0.071 0.000 1.275 25 E HN -0.071 nan 8.360 nan 0.000 0.451 26 P HA 0.118 nan 4.420 nan 0.000 0.271 26 P C -0.776 176.582 177.300 0.097 0.000 1.226 26 P CA -0.240 62.899 63.100 0.064 0.000 0.765 26 P CB 0.816 32.549 31.700 0.055 0.000 0.835 27 V N 4.175 124.146 119.914 0.096 0.000 2.760 27 V HA 0.155 4.275 4.120 -0.000 0.000 0.309 27 V C 0.148 176.299 176.094 0.096 0.000 1.077 27 V CA -0.924 61.458 62.300 0.137 0.000 0.910 27 V CB 2.583 34.497 31.823 0.152 0.000 1.008 27 V HN 0.254 nan 8.190 nan 0.000 0.424 28 V N 5.837 125.821 119.914 0.118 0.000 2.508 28 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 28 V C 0.020 176.145 176.094 0.053 0.000 1.041 28 V CA 0.132 62.477 62.300 0.075 0.000 1.016 28 V CB 0.825 32.690 31.823 0.069 0.000 0.984 28 V HN 0.614 nan 8.190 nan 0.000 0.478 29 I N 5.598 126.179 120.570 0.019 0.000 2.355 29 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 29 I C -0.424 175.692 176.117 -0.001 0.000 0.999 29 I CA -0.583 60.714 61.300 -0.005 0.000 1.163 29 I CB 1.731 39.710 38.000 -0.035 0.000 1.316 29 I HN 0.276 nan 8.210 nan 0.000 0.454 30 V N 5.686 125.605 119.914 0.009 0.000 2.394 30 V HA 0.234 4.354 4.120 -0.000 0.000 0.282 30 V C -0.133 175.967 176.094 0.011 0.000 1.031 30 V CA -0.541 61.771 62.300 0.019 0.000 0.881 30 V CB 1.732 33.586 31.823 0.051 0.000 0.982 30 V HN 0.857 nan 8.190 nan 0.000 0.451 31 C N 4.890 124.195 119.300 0.007 0.000 2.303 31 C HA 0.463 4.923 4.460 -0.000 0.000 0.326 31 C C 1.897 176.900 174.990 0.022 0.000 1.285 31 C CA 0.238 59.257 59.018 0.002 0.000 1.675 31 C CB 0.702 28.436 27.740 -0.010 0.000 2.289 31 C HN 1.076 nan 8.230 nan 0.000 0.512 32 T N 1.241 115.815 114.554 0.033 0.000 3.055 32 T HA 0.015 4.365 4.350 -0.000 0.000 0.265 32 T C 0.767 175.487 174.700 0.032 0.000 1.111 32 T CA 0.753 62.885 62.100 0.054 0.000 1.118 32 T CB -0.393 68.531 68.868 0.092 0.000 0.909 32 T HN 0.874 nan 8.240 nan 0.000 0.501 33 N N 1.780 120.490 118.700 0.016 0.000 2.756 33 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 33 N C 0.726 176.243 175.510 0.012 0.000 1.062 33 N CA 1.193 54.248 53.050 0.009 0.000 0.696 33 N CB -1.567 36.925 38.487 0.008 0.000 0.946 33 N HN 1.103 nan 8.380 nan 0.000 0.548 34 G N -1.276 107.532 108.800 0.014 0.000 2.513 34 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 34 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 34 G C -0.028 174.893 174.900 0.034 0.000 1.176 34 G CA 0.472 45.583 45.100 0.018 0.000 0.967 34 G HN 1.068 nan 8.290 nan 0.000 0.587 35 T N -0.783 113.792 114.554 0.034 0.000 2.898 35 T HA 0.574 4.924 4.350 -0.000 0.000 0.301 35 T C 0.304 175.033 174.700 0.048 0.000 1.049 35 T CA 0.540 62.668 62.100 0.046 0.000 1.095 35 T CB 1.738 70.628 68.868 0.036 0.000 0.976 35 T HN 1.595 nan 8.240 nan 0.000 0.539 36 I N 1.635 122.241 120.570 0.060 0.000 2.582 36 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 36 I C 0.215 176.345 176.117 0.021 0.000 1.066 36 I CA -0.759 60.568 61.300 0.045 0.000 1.053 36 I CB 2.110 40.153 38.000 0.072 0.000 1.241 36 I HN 1.039 nan 8.210 nan 0.000 0.421 37 S N 3.939 119.640 115.700 0.002 0.000 2.579 37 S HA 0.113 4.583 4.470 -0.000 0.000 0.275 37 S C 0.641 175.221 174.600 -0.033 0.000 1.345 37 S CA -0.329 57.864 58.200 -0.011 0.000 1.031 37 S CB 1.081 64.272 63.200 -0.016 0.000 0.892 37 S HN 0.699 nan 8.310 nan 0.000 0.529 38 D N 2.037 122.416 120.400 -0.035 0.000 2.116 38 D HA -0.118 4.521 4.640 -0.000 0.000 0.193 38 D C 2.215 178.469 176.300 -0.077 0.000 0.998 38 D CA 2.038 56.003 54.000 -0.058 0.000 0.836 38 D CB -0.887 39.889 40.800 -0.041 0.000 0.951 38 D HN 0.745 nan 8.370 nan 0.000 0.449 39 A N 0.748 123.532 122.820 -0.059 0.000 1.902 39 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 39 A C 2.180 179.717 177.584 -0.079 0.000 1.181 39 A CA 1.318 53.316 52.037 -0.065 0.000 0.623 39 A CB -0.399 18.573 19.000 -0.046 0.000 0.818 39 A HN 0.136 nan 8.150 nan 0.000 0.443 40 R N -0.649 119.811 120.500 -0.067 0.000 2.092 40 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 40 R C 2.030 178.265 176.300 -0.108 0.000 1.119 40 R CA 1.210 57.268 56.100 -0.070 0.000 0.970 40 R CB -0.450 29.826 30.300 -0.040 0.000 0.864 40 R HN 0.485 nan 8.270 nan 0.000 0.440 41 L N 0.540 121.683 121.223 -0.134 0.000 2.056 41 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 41 L C 2.632 179.315 176.870 -0.312 0.000 1.078 41 L CA 1.393 56.097 54.840 -0.227 0.000 0.749 41 L CB -0.416 41.475 42.059 -0.280 0.000 0.901 41 L HN 0.311 nan 8.230 nan 0.000 0.433 42 E N 0.373 120.430 120.200 -0.239 0.000 2.077 42 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 42 E C 1.939 178.390 176.600 -0.249 0.000 0.989 42 E CA 1.415 57.668 56.400 -0.246 0.000 0.800 42 E CB 0.069 29.676 29.700 -0.155 0.000 0.746 42 E HN 0.474 nan 8.360 nan 0.000 0.452 43 E N 0.219 120.309 120.200 -0.184 0.000 2.058 43 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 43 E C 2.227 178.711 176.600 -0.193 0.000 0.997 43 E CA 1.081 57.389 56.400 -0.154 0.000 0.801 43 E CB -0.161 29.476 29.700 -0.105 0.000 0.746 43 E HN 0.221 nan 8.360 nan 0.000 0.450 44 L N 1.067 122.159 121.223 -0.219 0.000 2.012 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 44 L C 2.252 178.875 176.870 -0.411 0.000 1.073 44 L CA 2.115 56.819 54.840 -0.227 0.000 0.748 44 L CB -0.693 41.283 42.059 -0.138 0.000 0.891 44 L HN 0.048 nan 8.230 nan 0.000 0.431 45 A N -0.884 121.462 122.820 -0.791 0.000 1.908 45 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 45 A C 2.017 179.327 177.584 -0.458 0.000 1.181 45 A CA 2.011 53.353 52.037 -1.158 0.000 0.627 45 A CB -0.894 17.336 19.000 -1.283 0.000 0.818 45 A HN 0.542 nan 8.150 nan 0.000 0.445 46 D N -0.324 119.892 120.400 -0.308 0.000 2.097 46 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 46 D C 1.940 178.178 176.300 -0.103 0.000 0.989 46 D CA 1.548 55.453 54.000 -0.159 0.000 0.827 46 D CB -0.459 40.265 40.800 -0.127 0.000 0.966 46 D HN 0.655 nan 8.370 nan 0.000 0.456 47 E N -0.138 119.988 120.200 -0.123 0.000 2.153 47 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 47 E C 1.616 178.166 176.600 -0.083 0.000 0.988 47 E CA 0.455 56.802 56.400 -0.089 0.000 0.811 47 E CB 0.037 29.669 29.700 -0.113 0.000 0.746 47 E HN 0.279 nan 8.360 nan 0.000 0.466 48 L N 1.143 122.308 121.223 -0.097 0.000 2.653 48 L HA 0.110 4.450 4.340 -0.000 0.000 0.231 48 L C 0.511 177.514 176.870 0.222 0.000 1.153 48 L CA -0.439 54.375 54.840 -0.043 0.000 0.933 48 L CB 0.086 42.163 42.059 0.030 0.000 1.175 48 L HN -0.010 nan 8.230 nan 0.000 0.473 49 E N 1.147 121.437 120.200 0.150 0.000 2.480 49 E HA 0.163 4.513 4.350 -0.000 0.000 0.258 49 E C 1.221 177.954 176.600 0.222 0.000 0.984 49 E CA 1.062 57.557 56.400 0.158 0.000 0.930 49 E CB 0.408 30.155 29.700 0.078 0.000 0.936 49 E HN 0.331 nan 8.360 nan 0.000 0.466 50 G N 2.950 111.848 108.800 0.165 0.000 2.217 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 50 G C -0.049 174.876 174.900 0.042 0.000 0.990 50 G CA 0.298 45.445 45.100 0.078 0.000 0.627 50 G HN 0.507 nan 8.290 nan 0.000 0.522 51 Y N 0.554 120.887 120.300 0.055 0.000 2.334 51 Y HA 0.539 5.089 4.550 -0.001 0.000 0.325 51 Y C 0.458 176.381 175.900 0.039 0.000 1.308 51 Y CA -0.095 58.041 58.100 0.060 0.000 1.389 51 Y CB 0.952 39.466 38.460 0.090 0.000 1.328 51 Y HN 0.055 nan 8.280 nan 0.000 0.532 52 D N 1.247 121.770 120.400 0.205 0.000 2.454 52 D HA 0.355 4.995 4.640 -0.000 0.000 0.225 52 D C -1.491 174.843 176.300 0.057 0.000 1.081 52 D CA -0.055 53.986 54.000 0.067 0.000 0.864 52 D CB 0.445 41.297 40.800 0.086 0.000 1.040 52 D HN 0.176 nan 8.370 nan 0.000 0.517 53 V N 4.435 124.256 119.914 -0.156 0.000 2.513 53 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 53 V C -0.701 175.134 176.094 -0.432 0.000 1.035 53 V CA -0.689 61.545 62.300 -0.110 0.000 0.889 53 V CB 1.295 33.071 31.823 -0.079 0.000 0.988 53 V HN 0.373 nan 8.190 nan 0.000 0.440 54 Y N 3.607 123.881 120.300 -0.042 0.000 2.512 54 Y HA 0.709 5.259 4.550 0.000 0.000 0.348 54 Y C -0.497 175.254 175.900 -0.248 0.000 0.990 54 Y CA -0.900 57.139 58.100 -0.102 0.000 1.033 54 Y CB 2.120 40.598 38.460 0.030 0.000 1.259 54 Y HN 0.522 nan 8.280 nan 0.000 0.461 55 L N 4.312 125.366 121.223 -0.282 0.000 2.325 55 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 55 L C -1.783 174.824 176.870 -0.438 0.000 1.004 55 L CA -0.769 53.759 54.840 -0.520 0.000 0.823 55 L CB 1.286 42.736 42.059 -1.014 0.000 1.236 55 L HN 0.614 nan 8.230 nan 0.000 0.415 56 L N 5.851 126.868 121.223 -0.344 0.000 2.324 56 L HA 0.894 5.234 4.340 -0.000 0.000 0.274 56 L C -0.590 176.128 176.870 -0.253 0.000 1.012 56 L CA -0.006 54.663 54.840 -0.285 0.000 0.859 56 L CB 0.841 42.762 42.059 -0.231 0.000 1.224 56 L HN 0.768 nan 8.230 nan 0.000 0.429 57 A N 3.096 125.769 122.820 -0.244 0.000 2.350 57 A HA 0.708 5.028 4.320 -0.000 0.000 0.318 57 A C -0.830 176.703 177.584 -0.085 0.000 1.132 57 A CA -0.797 51.138 52.037 -0.169 0.000 0.811 57 A CB 0.702 19.593 19.000 -0.182 0.000 1.313 57 A HN 0.615 nan 8.150 nan 0.000 0.454 58 D N 1.078 121.450 120.400 -0.048 0.000 2.423 58 D HA 0.334 4.974 4.640 -0.000 0.000 0.238 58 D C 0.472 176.790 176.300 0.031 0.000 1.142 58 D CA 0.766 54.762 54.000 -0.006 0.000 0.884 58 D CB 0.958 41.755 40.800 -0.005 0.000 1.199 58 D HN 0.602 nan 8.370 nan 0.000 0.438 59 A N 2.566 125.421 122.820 0.060 0.000 3.037 59 A HA 0.319 4.639 4.320 -0.000 0.000 0.272 59 A C -0.162 177.454 177.584 0.053 0.000 1.723 59 A CA -0.259 51.827 52.037 0.081 0.000 1.413 59 A CB -0.595 18.463 19.000 0.098 0.000 1.112 59 A HN 0.547 nan 8.150 nan 0.000 0.606 60 D N -1.428 118.999 120.400 0.044 0.000 2.838 60 D HA 0.287 4.927 4.640 -0.000 0.000 0.334 60 D C 0.364 176.683 176.300 0.033 0.000 1.315 60 D CA -0.471 53.548 54.000 0.032 0.000 0.917 60 D CB -0.089 40.724 40.800 0.023 0.000 1.435 60 D HN -0.035 nan 8.370 nan 0.000 0.517 61 E N 0.170 120.386 120.200 0.027 0.000 2.047 61 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 61 E C 2.029 178.647 176.600 0.031 0.000 0.987 61 E CA 2.061 58.478 56.400 0.029 0.000 0.799 61 E CB -0.745 28.969 29.700 0.023 0.000 0.752 61 E HN 0.506 nan 8.360 nan 0.000 0.449 62 A N 1.022 123.856 122.820 0.024 0.000 1.940 62 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 62 A C 2.468 180.066 177.584 0.023 0.000 1.176 62 A CA 1.905 53.956 52.037 0.023 0.000 0.631 62 A CB -1.380 17.629 19.000 0.015 0.000 0.814 62 A HN 0.347 nan 8.150 nan 0.000 0.446 63 G N -0.729 108.081 108.800 0.018 0.000 2.418 63 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 63 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 63 G C 1.464 176.382 174.900 0.030 0.000 1.158 63 G CA 1.258 46.362 45.100 0.006 0.000 0.771 63 G HN 0.551 nan 8.290 nan 0.000 0.545 64 E N 0.393 120.625 120.200 0.053 0.000 2.106 64 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 64 E C 2.298 178.946 176.600 0.080 0.000 0.984 64 E CA 1.130 57.577 56.400 0.077 0.000 0.806 64 E CB -0.155 29.587 29.700 0.069 0.000 0.750 64 E HN 0.481 nan 8.360 nan 0.000 0.458 65 K N -0.350 120.090 120.400 0.066 0.000 2.026 65 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 65 K C 2.019 178.682 176.600 0.105 0.000 1.048 65 K CA 1.299 57.631 56.287 0.075 0.000 0.929 65 K CB -0.243 32.292 32.500 0.058 0.000 0.713 65 K HN 0.174 nan 8.250 nan 0.000 0.439 66 L N 1.516 122.795 121.223 0.094 0.000 2.056 66 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 66 L C 2.141 179.119 176.870 0.180 0.000 1.078 66 L CA 1.549 56.470 54.840 0.135 0.000 0.749 66 L CB -0.317 41.763 42.059 0.035 0.000 0.901 66 L HN 0.123 nan 8.230 nan 0.000 0.433 67 R N -0.906 119.660 120.500 0.109 0.000 2.081 67 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 67 R C 2.430 178.914 176.300 0.307 0.000 1.131 67 R CA 1.622 57.857 56.100 0.226 0.000 0.960 67 R CB -0.443 30.006 30.300 0.249 0.000 0.856 67 R HN 0.359 nan 8.270 nan 0.000 0.436 68 R N 1.048 121.668 120.500 0.200 0.000 2.081 68 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 68 R C 2.335 178.743 176.300 0.179 0.000 1.131 68 R CA 1.670 57.865 56.100 0.159 0.000 0.960 68 R CB -0.092 30.273 30.300 0.107 0.000 0.856 68 R HN 0.260 nan 8.270 nan 0.000 0.436 69 Q N -0.576 119.346 119.800 0.204 0.000 2.084 69 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 69 Q C 1.715 177.835 176.000 0.200 0.000 0.978 69 Q CA 1.741 57.649 55.803 0.175 0.000 0.844 69 Q CB -0.090 28.753 28.738 0.175 0.000 0.898 69 Q HN 0.314 nan 8.270 nan 0.000 0.426 70 F N 0.630 120.652 119.950 0.120 0.000 2.171 70 F HA -0.107 4.421 4.527 0.000 0.000 0.300 70 F C 2.431 178.341 175.800 0.184 0.000 1.090 70 F CA 1.219 59.311 58.000 0.154 0.000 1.293 70 F CB -0.147 38.895 39.000 0.070 0.000 1.013 70 F HN 0.036 nan 8.300 nan 0.000 0.486 71 R N -0.409 120.295 120.500 0.340 0.000 2.152 71 R HA -0.155 4.184 4.340 -0.000 0.000 0.232 71 R C 2.312 178.692 176.300 0.133 0.000 1.117 71 R CA 1.301 57.520 56.100 0.197 0.000 0.981 71 R CB -0.292 30.072 30.300 0.106 0.000 0.870 71 R HN 0.280 nan 8.270 nan 0.000 0.451 72 R N -0.159 120.411 120.500 0.117 0.000 2.075 72 R HA 0.041 4.381 4.340 -0.000 0.000 0.220 72 R C 1.833 178.164 176.300 0.052 0.000 1.118 72 R CA 0.832 56.974 56.100 0.070 0.000 0.986 72 R CB 0.242 30.575 30.300 0.054 0.000 0.884 72 R HN 0.039 nan 8.270 nan 0.000 0.439 73 M N -0.838 118.785 119.600 0.038 0.000 2.534 73 M HA 0.140 4.620 4.480 -0.000 0.000 0.263 73 M C -0.048 176.268 176.300 0.027 0.000 1.152 73 M CA 0.576 55.864 55.300 -0.020 0.000 1.145 73 M CB 0.403 32.939 32.600 -0.106 0.000 1.333 73 M HN 0.034 nan 8.290 nan 0.000 0.477 74 F N 2.418 122.302 119.950 -0.110 0.000 2.627 74 F HA 0.410 4.937 4.527 -0.000 0.000 0.344 74 F C -2.080 173.759 175.800 0.064 0.000 1.505 74 F CA -2.954 54.994 58.000 -0.086 0.000 1.111 74 F CB 0.406 39.234 39.000 -0.287 0.000 1.585 74 F HN -0.084 nan 8.300 nan 0.000 0.582 75 P HA -0.118 nan 4.420 nan 0.000 0.228 75 P C 0.732 178.114 177.300 0.137 0.000 1.151 75 P CA 1.137 64.346 63.100 0.182 0.000 0.770 75 P CB 0.415 32.191 31.700 0.125 0.000 0.786 76 E N 0.423 120.737 120.200 0.191 0.000 2.208 76 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 76 E C 1.093 177.634 176.600 -0.098 0.000 0.988 76 E CA 0.324 56.786 56.400 0.103 0.000 0.828 76 E CB -0.583 29.279 29.700 0.271 0.000 0.763 76 E HN 0.228 nan 8.360 nan 0.000 0.478 77 A N 1.615 124.234 122.820 -0.335 0.000 2.454 77 A HA 0.078 4.398 4.320 -0.000 0.000 0.260 77 A C -0.028 177.452 177.584 -0.174 0.000 1.106 77 A CA -0.211 51.548 52.037 -0.463 0.000 0.780 77 A CB 0.111 18.677 19.000 -0.724 0.000 1.044 77 A HN 0.112 nan 8.150 nan 0.000 0.498 78 E N 2.291 122.348 120.200 -0.238 0.000 2.289 78 E HA 0.149 4.499 4.350 -0.000 0.000 0.278 78 E C -0.619 175.972 176.600 -0.015 0.000 1.032 78 E CA -0.354 56.000 56.400 -0.077 0.000 0.854 78 E CB 0.348 29.921 29.700 -0.212 0.000 1.046 78 E HN 0.794 nan 8.360 nan 0.000 0.409 79 H N 4.957 123.964 119.070 -0.106 0.000 2.620 79 H HA 0.230 4.786 4.556 -0.001 0.000 0.313 79 H C -0.199 174.933 175.328 -0.327 0.000 1.075 79 H CA -0.378 55.506 56.048 -0.273 0.000 1.397 79 H CB 0.766 30.343 29.762 -0.309 0.000 1.446 79 H HN 0.342 nan 8.280 nan 0.000 0.493 80 L N 3.968 124.994 121.223 -0.328 0.000 2.331 80 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 80 L C -0.956 175.642 176.870 -0.454 0.000 1.022 80 L CA -0.851 53.852 54.840 -0.228 0.000 0.812 80 L CB 1.132 43.133 42.059 -0.097 0.000 1.257 80 L HN 0.550 nan 8.230 nan 0.000 0.435 81 Y N 1.880 122.193 120.300 0.021 0.000 2.406 81 Y HA 0.454 5.003 4.550 -0.001 0.000 0.340 81 Y C 0.280 176.194 175.900 0.023 0.000 0.975 81 Y CA -0.948 57.169 58.100 0.027 0.000 1.056 81 Y CB 1.712 40.203 38.460 0.051 0.000 1.210 81 Y HN 0.399 nan 8.280 nan 0.000 0.448 82 I N -1.121 119.550 120.570 0.169 0.000 2.945 82 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 82 I C 0.327 176.636 176.117 0.321 0.000 1.093 82 I CA -0.623 60.830 61.300 0.256 0.000 1.336 82 I CB 0.664 38.800 38.000 0.225 0.000 1.435 82 I HN 0.458 nan 8.210 nan 0.000 0.593 83 D N 2.736 123.403 120.400 0.445 0.000 2.434 83 D HA -0.036 4.603 4.640 -0.000 0.000 0.252 83 D C 1.309 177.678 176.300 0.115 0.000 1.185 83 D CA -0.096 54.022 54.000 0.196 0.000 0.886 83 D CB 0.873 41.703 40.800 0.050 0.000 1.148 83 D HN 0.726 nan 8.370 nan 0.000 0.483 84 R N 3.642 124.183 120.500 0.068 0.000 2.293 84 R HA -0.070 4.269 4.340 -0.000 0.000 0.219 84 R C 1.665 177.962 176.300 -0.006 0.000 1.091 84 R CA 0.921 57.048 56.100 0.045 0.000 1.004 84 R CB -0.370 29.947 30.300 0.030 0.000 0.865 84 R HN 0.327 nan 8.270 nan 0.000 0.469 85 A N 1.667 124.446 122.820 -0.069 0.000 1.869 85 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 85 A C 1.591 179.082 177.584 -0.155 0.000 1.203 85 A CA 1.530 53.461 52.037 -0.177 0.000 0.638 85 A CB -0.904 17.887 19.000 -0.348 0.000 0.831 85 A HN 0.493 nan 8.150 nan 0.000 0.450 86 Y N -2.247 117.998 120.300 -0.092 0.000 2.516 86 Y HA 0.082 4.632 4.550 -0.001 0.000 0.291 86 Y C 1.860 177.730 175.900 -0.050 0.000 1.131 86 Y CA 0.965 59.007 58.100 -0.098 0.000 1.281 86 Y CB 0.011 38.367 38.460 -0.173 0.000 1.013 86 Y HN 0.494 nan 8.280 nan 0.000 0.554 87 R N -0.335 120.228 120.500 0.106 0.000 1.190 87 R HA -0.264 4.076 4.340 -0.000 0.000 0.019 87 R C -0.512 175.823 176.300 0.057 0.000 0.960 87 R CA 1.812 57.951 56.100 0.064 0.000 1.987 87 R CB -1.324 29.002 30.300 0.044 0.000 0.132 87 R HN 0.379 nan 8.270 nan 0.000 0.732 88 E N 0.023 120.252 120.200 0.048 0.000 2.212 88 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 88 E C 0.783 177.379 176.600 -0.006 0.000 0.902 88 E CA 0.036 56.446 56.400 0.015 0.000 0.779 88 E CB 2.229 31.930 29.700 0.003 0.000 1.172 88 E HN 0.120 nan 8.360 nan 0.000 0.409 89 V N 1.972 121.868 119.914 -0.031 0.000 2.392 89 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 89 V C 1.990 178.034 176.094 -0.084 0.000 1.059 89 V CA 2.496 64.757 62.300 -0.066 0.000 1.051 89 V CB -0.640 31.132 31.823 -0.085 0.000 0.658 89 V HN 0.852 nan 8.190 nan 0.000 0.455 90 A N -0.423 122.359 122.820 -0.064 0.000 2.019 90 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 90 A C 2.088 179.629 177.584 -0.071 0.000 1.164 90 A CA 1.734 53.732 52.037 -0.064 0.000 0.644 90 A CB -0.352 18.622 19.000 -0.044 0.000 0.805 90 A HN 0.629 nan 8.150 nan 0.000 0.449 91 A N -1.404 121.378 122.820 -0.063 0.000 2.430 91 A HA 0.686 5.006 4.320 -0.000 0.000 0.243 91 A C 0.956 178.460 177.584 -0.134 0.000 1.254 91 A CA 0.550 52.556 52.037 -0.052 0.000 0.914 91 A CB -0.425 18.581 19.000 0.010 0.000 0.998 91 A HN 0.809 nan 8.150 nan 0.000 0.515 92 A N 1.160 123.833 122.820 -0.245 0.000 2.327 92 A HA 0.663 4.983 4.320 -0.000 0.000 0.283 92 A C -2.750 174.490 177.584 -0.573 0.000 1.127 92 A CA -1.627 50.062 52.037 -0.580 0.000 0.810 92 A CB 0.041 18.836 19.000 -0.341 0.000 1.066 92 A HN 0.166 nan 8.150 nan 0.000 0.492 93 P HA 0.136 nan 4.420 nan 0.000 0.269 93 P C 0.891 177.864 177.300 -0.546 0.000 1.209 93 P CA -0.183 62.543 63.100 -0.622 0.000 0.776 93 P CB 0.393 31.575 31.700 -0.864 0.000 0.876 94 I N 1.624 122.030 120.570 -0.273 0.000 2.194 94 I HA -0.253 3.917 4.170 -0.000 0.000 0.246 94 I C 2.178 178.211 176.117 -0.139 0.000 1.093 94 I CA 1.621 62.824 61.300 -0.161 0.000 1.355 94 I CB -0.629 37.345 38.000 -0.043 0.000 1.046 94 I HN 0.589 nan 8.210 nan 0.000 0.413 95 W N 0.981 122.260 121.300 -0.036 0.000 2.402 95 W HA -0.228 4.432 4.660 -0.000 0.000 0.286 95 W C 2.228 178.751 176.519 0.006 0.000 1.221 95 W CA 1.232 58.570 57.345 -0.012 0.000 1.257 95 W CB -1.318 28.146 29.460 0.008 0.000 1.120 95 W HN 0.263 nan 8.180 nan 0.000 0.551 96 H N 1.285 119.759 119.070 -0.994 0.000 2.333 96 H HA -0.134 4.422 4.556 -0.000 0.000 0.302 96 H C 2.194 177.306 175.328 -0.360 0.000 1.075 96 H CA 2.545 58.090 56.048 -0.837 0.000 1.348 96 H CB -0.597 28.459 29.762 -1.177 0.000 1.393 96 H HN 0.028 nan 8.280 nan 0.000 0.509 97 L N 0.660 121.623 121.223 -0.434 0.000 2.042 97 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 97 L C 2.445 179.158 176.870 -0.262 0.000 1.076 97 L CA 2.084 56.712 54.840 -0.353 0.000 0.749 97 L CB -1.396 40.508 42.059 -0.259 0.000 0.893 97 L HN 0.408 nan 8.230 nan 0.000 0.432 98 A N -1.202 121.520 122.820 -0.164 0.000 1.908 98 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 98 A C 2.196 179.748 177.584 -0.054 0.000 1.181 98 A CA 1.948 53.938 52.037 -0.079 0.000 0.627 98 A CB -0.590 18.413 19.000 0.004 0.000 0.818 98 A HN 0.683 nan 8.150 nan 0.000 0.445 99 Q N -0.614 119.166 119.800 -0.034 0.000 2.119 99 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 99 Q C 2.164 178.124 176.000 -0.067 0.000 0.972 99 Q CA 1.425 57.234 55.803 0.009 0.000 0.847 99 Q CB -0.321 28.495 28.738 0.130 0.000 0.903 99 Q HN 0.509 nan 8.270 nan 0.000 0.433 100 V N 1.364 121.152 119.914 -0.209 0.000 2.332 100 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 100 V C 2.193 178.228 176.094 -0.098 0.000 1.055 100 V CA 1.618 63.808 62.300 -0.183 0.000 1.038 100 V CB -0.492 31.150 31.823 -0.302 0.000 0.651 100 V HN 0.346 nan 8.190 nan 0.000 0.450 101 L N -1.006 120.138 121.223 -0.131 0.000 2.109 101 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 101 L C 2.430 179.358 176.870 0.097 0.000 1.086 101 L CA 1.046 55.835 54.840 -0.084 0.000 0.760 101 L CB -0.567 41.336 42.059 -0.260 0.000 0.910 101 L HN 0.337 nan 8.230 nan 0.000 0.437 102 L N 0.343 121.592 121.223 0.043 0.000 2.046 102 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 102 L C 2.732 179.635 176.870 0.055 0.000 1.077 102 L CA 1.657 56.534 54.840 0.061 0.000 0.747 102 L CB -0.601 41.485 42.059 0.045 0.000 0.896 102 L HN 0.126 nan 8.230 nan 0.000 0.432 103 R N -0.423 120.105 120.500 0.046 0.000 2.127 103 R HA -0.119 4.220 4.340 -0.000 0.000 0.238 103 R C 1.692 178.027 176.300 0.058 0.000 1.134 103 R CA 1.266 57.396 56.100 0.050 0.000 0.975 103 R CB -0.290 30.041 30.300 0.051 0.000 0.865 103 R HN 0.488 nan 8.270 nan 0.000 0.447 104 A N 0.323 123.188 122.820 0.075 0.000 2.302 104 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 104 A C 0.268 177.820 177.584 -0.054 0.000 1.243 104 A CA 0.125 52.203 52.037 0.068 0.000 0.856 104 A CB -0.068 18.990 19.000 0.095 0.000 0.893 104 A HN 0.498 nan 8.150 nan 0.000 0.491 105 R N -2.830 117.651 120.500 -0.032 0.000 3.854 105 R HA -0.154 4.186 4.340 -0.000 0.000 0.352 105 R C -1.224 174.939 176.300 -0.229 0.000 1.156 105 R CA 0.587 56.621 56.100 -0.110 0.000 0.917 105 R CB -2.623 27.606 30.300 -0.119 0.000 1.471 105 R HN 0.461 nan 8.270 nan 0.000 0.521 106 F N 1.311 121.196 119.950 -0.108 0.000 2.399 106 F HA 0.160 4.687 4.527 -0.001 0.000 0.342 106 F C 1.206 176.970 175.800 -0.061 0.000 1.106 106 F CA -0.431 57.507 58.000 -0.102 0.000 1.196 106 F CB 0.538 39.447 39.000 -0.152 0.000 1.163 106 F HN -0.141 nan 8.300 nan 0.000 0.547 107 D N 2.348 122.825 120.400 0.129 0.000 2.371 107 D HA 0.298 4.938 4.640 -0.000 0.000 0.256 107 D C -0.332 176.017 176.300 0.081 0.000 1.193 107 D CA 0.216 54.264 54.000 0.079 0.000 0.881 107 D CB 0.857 41.690 40.800 0.054 0.000 1.143 107 D HN 0.279 nan 8.370 nan 0.000 0.473 108 V N 0.412 120.357 119.914 0.052 0.000 2.815 108 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 108 V C 0.189 176.296 176.094 0.021 0.000 1.064 108 V CA -1.261 61.054 62.300 0.026 0.000 0.952 108 V CB 1.870 33.702 31.823 0.015 0.000 1.020 108 V HN 0.306 nan 8.190 nan 0.000 0.439 109 R N 2.058 122.566 120.500 0.012 0.000 2.522 109 R HA 0.308 4.647 4.340 -0.000 0.000 0.284 109 R C 0.942 177.254 176.300 0.020 0.000 1.032 109 R CA 0.010 56.118 56.100 0.014 0.000 1.049 109 R CB 0.559 30.864 30.300 0.008 0.000 0.956 109 R HN 0.759 nan 8.270 nan 0.000 0.422 110 I N 2.533 123.115 120.570 0.020 0.000 2.264 110 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 110 I C 1.578 177.711 176.117 0.025 0.000 1.111 110 I CA 1.537 62.850 61.300 0.022 0.000 1.382 110 I CB -0.095 37.914 38.000 0.016 0.000 1.060 110 I HN 0.607 nan 8.210 nan 0.000 0.418 111 E N 0.290 120.502 120.200 0.021 0.000 2.267 111 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 111 E C 2.231 178.852 176.600 0.035 0.000 0.998 111 E CA 1.387 57.801 56.400 0.023 0.000 0.830 111 E CB -0.347 29.362 29.700 0.016 0.000 0.751 111 E HN 0.571 nan 8.360 nan 0.000 0.491 112 S N -0.223 115.499 115.700 0.036 0.000 2.515 112 S HA -0.006 4.463 4.470 -0.000 0.000 0.231 112 S C 1.650 176.311 174.600 0.101 0.000 0.987 112 S CA 0.408 58.637 58.200 0.048 0.000 0.936 112 S CB -0.121 63.092 63.200 0.021 0.000 0.766 112 S HN 0.224 nan 8.310 nan 0.000 0.528 113 L N 0.127 121.407 121.223 0.094 0.000 2.477 113 L HA 0.380 4.719 4.340 -0.000 0.000 0.220 113 L C 1.509 178.421 176.870 0.070 0.000 1.106 113 L CA 0.477 55.389 54.840 0.120 0.000 0.851 113 L CB -0.473 41.635 42.059 0.080 0.000 0.994 113 L HN 0.494 nan 8.230 nan 0.000 0.462 114 M N 0.000 119.630 119.600 0.050 0.000 2.572 114 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 114 M CA 0.000 55.319 55.300 0.032 0.000 0.988 114 M CB 0.000 32.605 32.600 0.008 0.000 1.302 114 M HN 0.000 nan 8.290 nan 0.000 0.411