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 1cpc_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVS QADARGEYLS GSQIDALSAL VADGNKRMDV VNRITGNSST DATA SEQUENCE IVANAARSLF AEQPQLIAPG GNXXAYTSRR MAACLRDMEI ILRYVTYAIF DATA SEQUENCE AGDASVLDDR CLNGLKETYL ALGTPGSSVA VGVQKMKDAA LAIAGDTNGI DATA SEQUENCE TRGDCASLMA EVASYFDKAA SAVA 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 L N 2.109 123.350 121.223 0.030 0.000 2.313 2 L HA 0.672 5.011 4.340 -0.001 0.000 0.268 2 L C -0.560 176.342 176.870 0.053 0.000 1.010 2 L CA -0.809 54.055 54.840 0.040 0.000 0.814 2 L CB 1.891 43.968 42.059 0.031 0.000 1.304 2 L HN 0.762 nan 8.230 nan 0.000 0.441 3 D N -0.011 120.433 120.400 0.074 0.000 2.506 3 D HA 0.408 5.048 4.640 -0.001 0.000 0.254 3 D C 0.638 176.959 176.300 0.035 0.000 1.089 3 D CA -0.347 53.705 54.000 0.086 0.000 1.050 3 D CB 1.209 42.101 40.800 0.154 0.000 1.221 3 D HN 0.475 nan 8.370 nan 0.000 0.589 4 A N -0.661 122.125 122.820 -0.057 0.000 1.978 4 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 4 A C 1.918 179.300 177.584 -0.337 0.000 1.170 4 A CA 1.207 53.098 52.037 -0.243 0.000 0.636 4 A CB -1.087 17.658 19.000 -0.426 0.000 0.810 4 A HN 0.512 nan 8.150 nan 0.000 0.448 5 F N -0.079 119.869 119.950 -0.003 0.000 2.128 5 F HA 0.045 4.572 4.527 -0.001 0.000 0.295 5 F C 2.791 178.589 175.800 -0.003 0.000 1.100 5 F CA 0.879 58.876 58.000 -0.005 0.000 1.260 5 F CB -0.669 38.323 39.000 -0.013 0.000 1.009 5 F HN 0.225 nan 8.300 nan 0.000 0.476 6 A N 0.027 122.949 122.820 0.170 0.000 1.933 6 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 6 A C 2.123 179.734 177.584 0.046 0.000 1.175 6 A CA 1.879 53.972 52.037 0.093 0.000 0.628 6 A CB -0.628 18.420 19.000 0.079 0.000 0.814 6 A HN 0.233 nan 8.150 nan 0.000 0.444 7 K N 0.110 120.526 120.400 0.026 0.000 2.057 7 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 7 K C 1.629 178.230 176.600 0.001 0.000 1.049 7 K CA 1.999 58.290 56.287 0.006 0.000 0.931 7 K CB -0.775 31.718 32.500 -0.011 0.000 0.714 7 K HN 0.203 nan 8.250 nan 0.000 0.440 8 V N 0.075 119.986 119.914 -0.005 0.000 2.358 8 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 8 V C 2.328 178.430 176.094 0.014 0.000 1.047 8 V CA 1.548 63.848 62.300 -0.000 0.000 1.035 8 V CB -0.332 31.487 31.823 -0.007 0.000 0.658 8 V HN 0.119 nan 8.190 nan 0.000 0.452 9 V N 1.241 121.171 119.914 0.026 0.000 2.343 9 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 9 V C 2.719 178.815 176.094 0.003 0.000 1.051 9 V CA 2.423 64.734 62.300 0.018 0.000 1.036 9 V CB -0.740 31.102 31.823 0.030 0.000 0.654 9 V HN 0.782 nan 8.190 nan 0.000 0.451 10 S N -0.935 114.769 115.700 0.007 0.000 2.428 10 S HA -0.257 4.212 4.470 -0.001 0.000 0.230 10 S C 1.895 176.493 174.600 -0.002 0.000 1.014 10 S CA 1.458 59.659 58.200 0.000 0.000 0.957 10 S CB -0.331 62.872 63.200 0.005 0.000 0.784 10 S HN 0.617 nan 8.310 nan 0.000 0.499 11 Q N 1.116 120.916 119.800 -0.000 0.000 2.083 11 Q HA 0.162 4.502 4.340 -0.001 0.000 0.198 11 Q C 2.413 178.412 176.000 -0.002 0.000 0.969 11 Q CA 1.356 57.159 55.803 -0.000 0.000 0.838 11 Q CB -0.525 28.214 28.738 0.001 0.000 0.900 11 Q HN 0.739 nan 8.270 nan 0.000 0.436 12 A N 0.566 123.384 122.820 -0.003 0.000 1.873 12 A HA -0.239 4.081 4.320 -0.001 0.000 0.215 12 A C 1.733 179.305 177.584 -0.020 0.000 1.186 12 A CA 1.896 53.931 52.037 -0.005 0.000 0.616 12 A CB -0.791 18.207 19.000 -0.003 0.000 0.823 12 A HN 0.513 nan 8.150 nan 0.000 0.442 13 D N -0.231 120.152 120.400 -0.028 0.000 2.144 13 D HA -0.034 4.606 4.640 -0.001 0.000 0.199 13 D C 1.939 178.223 176.300 -0.027 0.000 0.984 13 D CA 1.526 55.501 54.000 -0.041 0.000 0.834 13 D CB -0.195 40.582 40.800 -0.039 0.000 0.955 13 D HN 0.337 nan 8.370 nan 0.000 0.465 14 A N -0.047 122.764 122.820 -0.016 0.000 2.024 14 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 14 A C 2.160 179.739 177.584 -0.007 0.000 1.164 14 A CA 1.309 53.340 52.037 -0.010 0.000 0.643 14 A CB -0.427 18.569 19.000 -0.006 0.000 0.806 14 A HN 0.223 nan 8.150 nan 0.000 0.451 15 R N -1.723 118.773 120.500 -0.006 0.000 2.334 15 R HA 0.259 4.599 4.340 -0.001 0.000 0.216 15 R C 1.187 177.487 176.300 0.001 0.000 0.905 15 R CA 0.583 56.684 56.100 0.001 0.000 1.064 15 R CB 0.064 30.369 30.300 0.007 0.000 1.046 15 R HN 0.627 nan 8.270 nan 0.000 0.508 16 G N 1.450 110.242 108.800 -0.013 0.000 2.198 16 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 16 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 16 G C -0.349 174.541 174.900 -0.015 0.000 1.025 16 G CA 0.274 45.361 45.100 -0.022 0.000 0.769 16 G HN 0.388 nan 8.290 nan 0.000 0.507 17 E N -1.127 119.066 120.200 -0.012 0.000 2.227 17 E HA 0.566 4.915 4.350 -0.001 0.000 0.268 17 E C -0.306 176.288 176.600 -0.011 0.000 0.990 17 E CA -1.024 55.398 56.400 0.037 0.000 0.856 17 E CB 0.943 30.676 29.700 0.056 0.000 1.159 17 E HN 0.270 nan 8.360 nan 0.000 0.401 18 Y N 0.696 121.001 120.300 0.008 0.000 2.336 18 Y HA 0.075 4.625 4.550 0.000 0.000 0.331 18 Y C 0.307 176.214 175.900 0.011 0.000 1.211 18 Y CA -0.482 57.624 58.100 0.010 0.000 1.346 18 Y CB 0.225 38.691 38.460 0.009 0.000 1.271 18 Y HN 0.300 nan 8.280 nan 0.000 0.538 19 L N 2.542 123.859 121.223 0.157 0.000 2.453 19 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 19 L C 0.602 177.533 176.870 0.102 0.000 1.182 19 L CA 0.139 55.039 54.840 0.101 0.000 0.858 19 L CB 0.154 42.263 42.059 0.084 0.000 1.120 19 L HN 0.794 nan 8.230 nan 0.000 0.474 20 S N 1.380 117.121 115.700 0.068 0.000 2.624 20 S HA 0.386 4.856 4.470 -0.001 0.000 0.263 20 S C 1.300 175.923 174.600 0.039 0.000 1.287 20 S CA -0.258 57.970 58.200 0.047 0.000 0.990 20 S CB 1.035 64.254 63.200 0.033 0.000 0.950 20 S HN 0.752 nan 8.310 nan 0.000 0.561 21 G N 0.670 109.486 108.800 0.027 0.000 2.432 21 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.219 21 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.219 21 G C 1.609 176.522 174.900 0.022 0.000 1.135 21 G CA 0.881 45.994 45.100 0.023 0.000 0.767 21 G HN 1.013 nan 8.290 nan 0.000 0.550 22 S N -0.021 115.690 115.700 0.018 0.000 2.423 22 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 22 S C 2.135 176.744 174.600 0.016 0.000 1.014 22 S CA 1.354 59.563 58.200 0.015 0.000 0.965 22 S CB -0.263 62.944 63.200 0.010 0.000 0.785 22 S HN 0.530 nan 8.310 nan 0.000 0.495 23 Q N 0.238 120.051 119.800 0.021 0.000 2.123 23 Q HA 0.087 4.427 4.340 -0.001 0.000 0.199 23 Q C 2.110 178.127 176.000 0.029 0.000 0.966 23 Q CA 1.037 56.852 55.803 0.020 0.000 0.845 23 Q CB -0.208 28.546 28.738 0.028 0.000 0.907 23 Q HN 0.514 nan 8.270 nan 0.000 0.439 24 I N 1.312 121.906 120.570 0.040 0.000 2.252 24 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 24 I C 1.427 177.573 176.117 0.048 0.000 1.102 24 I CA 1.338 62.671 61.300 0.055 0.000 1.385 24 I CB -0.863 37.169 38.000 0.053 0.000 1.064 24 I HN 0.171 nan 8.210 nan 0.000 0.414 25 D N 1.066 121.485 120.400 0.033 0.000 2.219 25 D HA -0.044 4.595 4.640 -0.001 0.000 0.205 25 D C 2.215 178.528 176.300 0.022 0.000 0.970 25 D CA 1.138 55.154 54.000 0.027 0.000 0.851 25 D CB 0.082 40.893 40.800 0.018 0.000 0.943 25 D HN 0.283 nan 8.370 nan 0.000 0.488 26 A N 0.237 123.065 122.820 0.013 0.000 1.968 26 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 26 A C 2.234 179.812 177.584 -0.009 0.000 1.169 26 A CA 0.592 52.627 52.037 -0.003 0.000 0.638 26 A CB -0.508 18.483 19.000 -0.016 0.000 0.812 26 A HN 0.199 nan 8.150 nan 0.000 0.446 27 L N -0.668 120.562 121.223 0.012 0.000 2.217 27 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 27 L C 2.703 179.643 176.870 0.116 0.000 1.107 27 L CA 0.955 55.811 54.840 0.026 0.000 0.783 27 L CB -0.262 41.880 42.059 0.137 0.000 0.919 27 L HN 0.284 nan 8.230 nan 0.000 0.442 28 S N 0.092 115.847 115.700 0.092 0.000 2.370 28 S HA -0.204 4.266 4.470 -0.001 0.000 0.226 28 S C 2.208 176.844 174.600 0.061 0.000 1.033 28 S CA 1.332 59.581 58.200 0.081 0.000 1.011 28 S CB -0.225 63.007 63.200 0.052 0.000 0.852 28 S HN 0.520 nan 8.310 nan 0.000 0.457 29 A N 1.040 123.883 122.820 0.038 0.000 1.930 29 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 29 A C 2.083 179.681 177.584 0.023 0.000 1.175 29 A CA 1.204 53.255 52.037 0.022 0.000 0.627 29 A CB -0.618 18.386 19.000 0.008 0.000 0.815 29 A HN 0.422 nan 8.150 nan 0.000 0.443 30 L N -0.078 121.156 121.223 0.019 0.000 2.046 30 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 30 L C 2.313 179.226 176.870 0.072 0.000 1.077 30 L CA 1.814 56.662 54.840 0.013 0.000 0.747 30 L CB -0.481 41.534 42.059 -0.073 0.000 0.896 30 L HN 0.145 nan 8.230 nan 0.000 0.432 31 V N -0.086 119.904 119.914 0.125 0.000 2.626 31 V HA -0.172 3.948 4.120 -0.001 0.000 0.252 31 V C 2.660 178.790 176.094 0.060 0.000 1.067 31 V CA 1.254 63.628 62.300 0.123 0.000 1.081 31 V CB -1.122 30.776 31.823 0.125 0.000 0.686 31 V HN 0.575 nan 8.190 nan 0.000 0.468 32 A N -0.672 122.177 122.820 0.048 0.000 2.119 32 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 32 A C 1.702 179.301 177.584 0.026 0.000 1.153 32 A CA 1.463 53.518 52.037 0.030 0.000 0.692 32 A CB -0.299 18.716 19.000 0.025 0.000 0.799 32 A HN 0.490 nan 8.150 nan 0.000 0.458 33 D N -0.745 119.672 120.400 0.029 0.000 2.340 33 D HA 0.176 4.816 4.640 -0.001 0.000 0.217 33 D C 1.867 178.185 176.300 0.029 0.000 1.081 33 D CA 0.700 54.716 54.000 0.026 0.000 0.842 33 D CB -0.116 40.698 40.800 0.023 0.000 0.934 33 D HN 0.332 nan 8.370 nan 0.000 0.511 34 G N 1.170 109.988 108.800 0.029 0.000 2.529 34 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.219 34 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.219 34 G C 1.534 176.445 174.900 0.019 0.000 1.177 34 G CA 0.959 46.071 45.100 0.020 0.000 0.773 34 G HN 0.339 nan 8.290 nan 0.000 0.573 35 N N 0.249 118.962 118.700 0.022 0.000 2.120 35 N HA -0.067 4.673 4.740 -0.001 0.000 0.188 35 N C 2.194 177.726 175.510 0.036 0.000 1.024 35 N CA 1.214 54.280 53.050 0.027 0.000 0.852 35 N CB -0.124 38.378 38.487 0.024 0.000 1.003 35 N HN 0.333 nan 8.380 nan 0.000 0.424 36 K N 0.790 121.211 120.400 0.035 0.000 2.057 36 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 36 K C 2.099 178.731 176.600 0.053 0.000 1.049 36 K CA 0.777 57.088 56.287 0.040 0.000 0.931 36 K CB -0.094 32.426 32.500 0.034 0.000 0.714 36 K HN 0.137 nan 8.250 nan 0.000 0.440 37 R N 0.508 121.039 120.500 0.053 0.000 2.096 37 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 37 R C 2.103 178.459 176.300 0.094 0.000 1.127 37 R CA 1.272 57.416 56.100 0.072 0.000 0.968 37 R CB 0.044 30.377 30.300 0.055 0.000 0.861 37 R HN 0.095 nan 8.270 nan 0.000 0.440 38 M N 0.789 120.437 119.600 0.080 0.000 2.200 38 M HA -0.113 4.367 4.480 -0.001 0.000 0.265 38 M C 1.411 177.771 176.300 0.099 0.000 1.066 38 M CA 1.365 56.730 55.300 0.109 0.000 1.127 38 M CB -0.722 31.932 32.600 0.090 0.000 1.379 38 M HN 0.114 nan 8.290 nan 0.000 0.420 39 D N 0.085 120.530 120.400 0.075 0.000 2.144 39 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 39 D C 2.195 178.539 176.300 0.074 0.000 0.978 39 D CA 1.029 55.069 54.000 0.065 0.000 0.833 39 D CB 0.142 40.972 40.800 0.051 0.000 0.961 39 D HN 0.162 nan 8.370 nan 0.000 0.470 40 V N 0.808 120.774 119.914 0.086 0.000 2.358 40 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 40 V C 2.692 178.852 176.094 0.110 0.000 1.047 40 V CA 0.870 63.228 62.300 0.097 0.000 1.035 40 V CB -0.375 31.515 31.823 0.111 0.000 0.658 40 V HN 0.039 nan 8.190 nan 0.000 0.452 41 V N 0.803 120.794 119.914 0.128 0.000 2.343 41 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 41 V C 2.330 178.479 176.094 0.091 0.000 1.051 41 V CA 2.471 64.849 62.300 0.130 0.000 1.036 41 V CB -0.928 31.014 31.823 0.200 0.000 0.654 41 V HN 0.703 nan 8.190 nan 0.000 0.451 42 N N 0.176 118.929 118.700 0.087 0.000 2.084 42 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 42 N C 2.135 177.675 175.510 0.051 0.000 1.030 42 N CA 1.490 54.578 53.050 0.063 0.000 0.849 42 N CB 0.016 38.539 38.487 0.060 0.000 1.012 42 N HN 0.414 nan 8.380 nan 0.000 0.423 43 R N 0.269 120.802 120.500 0.055 0.000 2.092 43 R HA 0.055 4.394 4.340 -0.001 0.000 0.231 43 R C 2.359 178.687 176.300 0.047 0.000 1.119 43 R CA 0.916 57.044 56.100 0.046 0.000 0.970 43 R CB -0.086 30.242 30.300 0.047 0.000 0.864 43 R HN 0.322 nan 8.270 nan 0.000 0.440 44 I N -0.165 120.442 120.570 0.063 0.000 2.315 44 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 44 I C 1.867 178.010 176.117 0.044 0.000 1.117 44 I CA 1.200 62.541 61.300 0.068 0.000 1.404 44 I CB -0.246 37.819 38.000 0.109 0.000 1.071 44 I HN 0.160 nan 8.210 nan 0.000 0.419 45 T N 0.355 114.929 114.554 0.034 0.000 2.812 45 T HA -0.075 4.275 4.350 -0.001 0.000 0.264 45 T C 1.926 176.632 174.700 0.011 0.000 1.042 45 T CA 1.386 63.493 62.100 0.012 0.000 1.140 45 T CB -0.579 68.292 68.868 0.005 0.000 0.870 45 T HN 0.549 nan 8.240 nan 0.000 0.445 46 G N 1.220 110.032 108.800 0.019 0.000 2.498 46 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.219 46 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.219 46 G C 1.157 176.066 174.900 0.013 0.000 1.119 46 G CA 0.503 45.612 45.100 0.015 0.000 0.766 46 G HN 0.490 nan 8.290 nan 0.000 0.552 47 N N -0.346 118.364 118.700 0.017 0.000 2.234 47 N HA 0.105 4.844 4.740 -0.001 0.000 0.227 47 N C 1.976 177.494 175.510 0.014 0.000 1.151 47 N CA 0.451 53.509 53.050 0.014 0.000 0.865 47 N CB 0.793 39.290 38.487 0.016 0.000 1.066 47 N HN 0.265 nan 8.380 nan 0.000 0.515 48 S N -1.012 114.696 115.700 0.012 0.000 2.382 48 S HA -0.100 4.370 4.470 -0.001 0.000 0.228 48 S C 1.921 176.527 174.600 0.010 0.000 1.027 48 S CA 1.000 59.207 58.200 0.012 0.000 0.991 48 S CB -0.288 62.910 63.200 -0.003 0.000 0.823 48 S HN 0.096 nan 8.310 nan 0.000 0.469 49 S N 1.613 117.317 115.700 0.007 0.000 2.356 49 S HA -0.079 4.391 4.470 -0.001 0.000 0.223 49 S C 2.098 176.704 174.600 0.009 0.000 1.032 49 S CA 1.725 59.930 58.200 0.008 0.000 1.005 49 S CB -0.929 62.275 63.200 0.008 0.000 0.867 49 S HN 0.723 nan 8.310 nan 0.000 0.449 50 T N 2.423 116.982 114.554 0.007 0.000 2.777 50 T HA 0.049 4.399 4.350 -0.001 0.000 0.266 50 T C 1.728 176.428 174.700 0.000 0.000 1.040 50 T CA 0.974 63.077 62.100 0.004 0.000 1.141 50 T CB -0.375 68.495 68.868 0.003 0.000 0.868 50 T HN 0.295 nan 8.240 nan 0.000 0.444 51 I N 0.797 121.369 120.570 0.003 0.000 2.208 51 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 51 I C 2.414 178.529 176.117 -0.003 0.000 1.097 51 I CA 0.969 62.269 61.300 -0.001 0.000 1.363 51 I CB -0.408 37.601 38.000 0.016 0.000 1.051 51 I HN 0.104 nan 8.210 nan 0.000 0.413 52 V N 0.841 120.760 119.914 0.007 0.000 2.307 52 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 52 V C 2.677 178.768 176.094 -0.005 0.000 1.045 52 V CA 2.016 64.320 62.300 0.007 0.000 1.024 52 V CB -1.034 30.799 31.823 0.018 0.000 0.651 52 V HN 0.489 nan 8.190 nan 0.000 0.449 53 A N 0.206 123.028 122.820 0.004 0.000 1.898 53 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 53 A C 2.047 179.626 177.584 -0.008 0.000 1.181 53 A CA 2.211 54.254 52.037 0.010 0.000 0.620 53 A CB -0.832 18.178 19.000 0.018 0.000 0.819 53 A HN 0.688 nan 8.150 nan 0.000 0.442 54 N N -0.139 118.551 118.700 -0.017 0.000 2.216 54 N HA -0.016 4.724 4.740 -0.001 0.000 0.183 54 N C 1.928 177.403 175.510 -0.059 0.000 1.017 54 N CA 0.835 53.867 53.050 -0.029 0.000 0.861 54 N CB -0.189 38.282 38.487 -0.025 0.000 0.986 54 N HN 0.497 nan 8.380 nan 0.000 0.428 55 A N 1.228 124.007 122.820 -0.067 0.000 1.898 55 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 55 A C 2.319 179.792 177.584 -0.186 0.000 1.181 55 A CA 1.470 53.446 52.037 -0.103 0.000 0.620 55 A CB -0.704 18.250 19.000 -0.077 0.000 0.819 55 A HN 0.320 nan 8.150 nan 0.000 0.442 56 A N -0.283 122.418 122.820 -0.198 0.000 1.902 56 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 56 A C 2.240 179.546 177.584 -0.463 0.000 1.181 56 A CA 1.727 53.519 52.037 -0.410 0.000 0.623 56 A CB -0.511 18.410 19.000 -0.131 0.000 0.818 56 A HN 0.531 nan 8.150 nan 0.000 0.443 57 R N -0.454 119.964 120.500 -0.137 0.000 2.091 57 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 57 R C 2.543 178.806 176.300 -0.062 0.000 1.136 57 R CA 1.851 57.939 56.100 -0.019 0.000 0.959 57 R CB -0.286 30.022 30.300 0.014 0.000 0.856 57 R HN 0.550 nan 8.270 nan 0.000 0.437 58 S N 0.005 115.640 115.700 -0.107 0.000 2.406 58 S HA -0.088 4.382 4.470 -0.001 0.000 0.228 58 S C 1.857 176.380 174.600 -0.128 0.000 1.020 58 S CA 0.731 58.878 58.200 -0.089 0.000 0.965 58 S CB -0.175 62.979 63.200 -0.077 0.000 0.798 58 S HN 0.336 nan 8.310 nan 0.000 0.488 59 L N 0.812 121.883 121.223 -0.253 0.000 2.017 59 L HA 0.130 4.470 4.340 -0.001 0.000 0.208 59 L C 1.753 178.506 176.870 -0.195 0.000 1.073 59 L CA 2.023 56.688 54.840 -0.292 0.000 0.745 59 L CB -1.092 40.680 42.059 -0.478 0.000 0.894 59 L HN 0.333 nan 8.230 nan 0.000 0.432 60 F N -0.083 119.866 119.950 -0.001 0.000 2.325 60 F HA 0.114 4.640 4.527 -0.001 0.000 0.299 60 F C 2.510 178.311 175.800 0.001 0.000 1.090 60 F CA 0.573 58.574 58.000 0.002 0.000 1.392 60 F CB -1.578 37.427 39.000 0.008 0.000 1.053 60 F HN 0.191 nan 8.300 nan 0.000 0.521 61 A N -0.070 122.826 122.820 0.126 0.000 1.930 61 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 61 A C 2.137 179.750 177.584 0.049 0.000 1.175 61 A CA 1.537 53.620 52.037 0.076 0.000 0.627 61 A CB -0.579 18.444 19.000 0.039 0.000 0.815 61 A HN 0.402 nan 8.150 nan 0.000 0.443 62 E N -0.559 119.658 120.200 0.028 0.000 2.170 62 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 62 E C 0.261 176.880 176.600 0.031 0.000 0.981 62 E CA 0.603 57.013 56.400 0.016 0.000 0.830 62 E CB 0.058 29.753 29.700 -0.009 0.000 0.775 62 E HN 0.680 nan 8.360 nan 0.000 0.470 63 Q N 0.258 120.094 119.800 0.060 0.000 2.965 63 Q HA 0.152 4.492 4.340 -0.001 0.000 0.288 63 Q C -2.240 173.829 176.000 0.113 0.000 0.974 63 Q CA -1.503 54.345 55.803 0.074 0.000 0.849 63 Q CB 1.338 30.116 28.738 0.067 0.000 1.280 63 Q HN 0.048 nan 8.270 nan 0.000 0.441 64 P HA -0.246 nan 4.420 nan 0.000 0.218 64 P C 0.751 178.071 177.300 0.034 0.000 1.146 64 P CA 1.396 64.534 63.100 0.063 0.000 0.813 64 P CB 0.297 32.018 31.700 0.035 0.000 0.778 65 Q N -0.452 119.366 119.800 0.030 0.000 2.197 65 Q HA -0.137 4.203 4.340 -0.001 0.000 0.207 65 Q C 2.005 178.014 176.000 0.015 0.000 0.984 65 Q CA 1.167 56.976 55.803 0.010 0.000 0.869 65 Q CB -1.050 27.696 28.738 0.014 0.000 0.906 65 Q HN 0.302 nan 8.270 nan 0.000 0.426 66 L N 0.198 121.453 121.223 0.053 0.000 2.156 66 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 66 L C 1.990 178.849 176.870 -0.019 0.000 1.095 66 L CA 0.774 55.647 54.840 0.055 0.000 0.770 66 L CB -0.275 41.890 42.059 0.176 0.000 0.914 66 L HN 0.374 nan 8.230 nan 0.000 0.439 67 I N -3.526 117.007 120.570 -0.061 0.000 4.018 67 I HA 0.381 4.551 4.170 -0.001 0.000 0.337 67 I C 1.031 177.131 176.117 -0.030 0.000 1.327 67 I CA -0.458 60.779 61.300 -0.105 0.000 1.100 67 I CB -0.112 37.737 38.000 -0.252 0.000 1.025 67 I HN -0.075 nan 8.210 nan 0.000 0.396 68 A N 2.105 124.882 122.820 -0.072 0.000 2.386 68 A HA 0.554 4.874 4.320 -0.001 0.000 0.248 68 A C -2.362 174.986 177.584 -0.395 0.000 1.082 68 A CA -1.172 50.764 52.037 -0.169 0.000 0.789 68 A CB -0.550 18.377 19.000 -0.122 0.000 1.025 68 A HN 0.091 nan 8.150 nan 0.000 0.490 69 P HA 0.255 nan 4.420 nan 0.000 0.263 69 P C 0.988 177.942 177.300 -0.577 0.000 1.195 69 P CA 1.964 64.298 63.100 -1.277 0.000 0.762 69 P CB 0.636 31.844 31.700 -0.819 0.000 0.799 70 G N 2.287 110.858 108.800 -0.383 0.000 2.254 70 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.225 70 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.225 70 G C 0.667 175.570 174.900 0.005 0.000 1.003 70 G CA -0.217 44.838 45.100 -0.075 0.000 0.622 70 G HN 0.861 nan 8.290 nan 0.000 0.507 71 G N 0.075 108.870 108.800 -0.007 0.000 2.664 71 G HA2 0.381 4.341 3.960 -0.001 0.000 0.242 71 G HA3 0.381 4.341 3.960 -0.001 0.000 0.242 71 G C 0.360 175.303 174.900 0.072 0.000 1.225 71 G CA 0.507 45.624 45.100 0.030 0.000 0.849 71 G HN 0.538 nan 8.290 nan 0.000 0.581 76 Y N 2.446 122.677 120.300 -0.115 0.000 2.308 76 Y HA 0.499 5.049 4.550 0.000 0.000 0.329 76 Y C 0.611 176.470 175.900 -0.068 0.000 1.111 76 Y CA 1.051 59.090 58.100 -0.102 0.000 1.179 76 Y CB 0.824 39.236 38.460 -0.080 0.000 1.201 76 Y HN 1.350 nan 8.280 nan 0.000 0.483 77 T N 1.166 115.160 114.554 -0.934 0.000 0.541 77 T HA -0.172 4.178 4.350 -0.001 0.000 0.774 77 T C 0.413 174.926 174.700 -0.312 0.000 0.992 77 T CA -0.027 61.682 62.100 -0.652 0.000 4.077 77 T CB -1.584 67.008 68.868 -0.459 0.000 2.303 77 T HN 0.757 nan 8.240 nan 0.000 0.398 78 S N 1.090 116.650 115.700 -0.233 0.000 2.365 78 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 78 S C 2.045 176.587 174.600 -0.097 0.000 1.039 78 S CA 1.633 59.752 58.200 -0.136 0.000 1.033 78 S CB -0.475 62.666 63.200 -0.098 0.000 0.887 78 S HN 0.867 nan 8.310 nan 0.000 0.447 79 R N 1.202 121.647 120.500 -0.092 0.000 2.096 79 R HA -0.026 4.313 4.340 -0.001 0.000 0.235 79 R C 2.232 178.506 176.300 -0.043 0.000 1.127 79 R CA 1.154 57.221 56.100 -0.054 0.000 0.968 79 R CB -0.156 30.116 30.300 -0.047 0.000 0.861 79 R HN 0.335 nan 8.270 nan 0.000 0.440 80 R N 0.006 120.468 120.500 -0.064 0.000 2.062 80 R HA -0.105 4.234 4.340 -0.001 0.000 0.229 80 R C 2.370 178.655 176.300 -0.026 0.000 1.128 80 R CA 1.538 57.617 56.100 -0.035 0.000 0.960 80 R CB -0.458 29.823 30.300 -0.033 0.000 0.855 80 R HN 0.187 nan 8.270 nan 0.000 0.432 81 M N 1.354 120.915 119.600 -0.065 0.000 2.082 81 M HA -0.177 4.303 4.480 -0.001 0.000 0.258 81 M C 2.139 178.445 176.300 0.010 0.000 1.069 81 M CA 1.951 57.220 55.300 -0.051 0.000 1.102 81 M CB -0.484 32.052 32.600 -0.107 0.000 1.336 81 M HN 0.156 nan 8.290 nan 0.000 0.404 82 A N -0.413 122.405 122.820 -0.004 0.000 1.877 82 A HA 0.059 4.378 4.320 -0.001 0.000 0.216 82 A C 2.407 180.011 177.584 0.034 0.000 1.186 82 A CA 2.295 54.341 52.037 0.015 0.000 0.620 82 A CB -1.528 17.472 19.000 -0.000 0.000 0.822 82 A HN 0.693 nan 8.150 nan 0.000 0.443 83 A N -1.034 121.805 122.820 0.032 0.000 1.933 83 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 83 A C 2.416 180.046 177.584 0.077 0.000 1.175 83 A CA 1.781 53.849 52.037 0.052 0.000 0.628 83 A CB -1.461 17.568 19.000 0.049 0.000 0.814 83 A HN 0.870 nan 8.150 nan 0.000 0.444 84 C N -0.420 118.929 119.300 0.082 0.000 2.432 84 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 84 C C 2.610 177.668 174.990 0.114 0.000 1.249 84 C CA 1.278 60.362 59.018 0.110 0.000 1.725 84 C CB -1.595 26.238 27.740 0.156 0.000 2.028 84 C HN 0.584 nan 8.230 nan 0.000 0.477 85 L N 0.612 121.904 121.223 0.115 0.000 2.083 85 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 85 L C 3.026 179.938 176.870 0.070 0.000 1.083 85 L CA 1.898 56.796 54.840 0.096 0.000 0.752 85 L CB -0.826 41.287 42.059 0.090 0.000 0.899 85 L HN 0.421 nan 8.230 nan 0.000 0.433 86 R N 0.186 120.727 120.500 0.067 0.000 2.092 86 R HA -0.173 4.166 4.340 -0.001 0.000 0.231 86 R C 1.633 177.976 176.300 0.070 0.000 1.119 86 R CA 1.809 57.944 56.100 0.058 0.000 0.970 86 R CB -0.087 30.247 30.300 0.055 0.000 0.864 86 R HN 0.295 nan 8.270 nan 0.000 0.440 87 D N 0.157 120.611 120.400 0.091 0.000 2.149 87 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 87 D C 1.921 178.281 176.300 0.101 0.000 0.972 87 D CA 1.156 55.225 54.000 0.115 0.000 0.835 87 D CB -0.030 40.870 40.800 0.168 0.000 0.966 87 D HN 0.242 nan 8.370 nan 0.000 0.476 88 M N 0.068 119.718 119.600 0.083 0.000 2.213 88 M HA -0.124 4.356 4.480 -0.001 0.000 0.263 88 M C 2.069 178.402 176.300 0.055 0.000 1.062 88 M CA 1.075 56.416 55.300 0.067 0.000 1.105 88 M CB -0.133 32.494 32.600 0.046 0.000 1.385 88 M HN 0.042 nan 8.290 nan 0.000 0.417 89 E N 0.920 121.146 120.200 0.043 0.000 2.107 89 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 89 E C 1.867 178.465 176.600 -0.003 0.000 0.982 89 E CA 0.882 57.292 56.400 0.016 0.000 0.809 89 E CB 0.078 29.785 29.700 0.011 0.000 0.756 89 E HN 0.478 nan 8.360 nan 0.000 0.459 90 I N 0.708 121.301 120.570 0.038 0.000 2.252 90 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 90 I C 2.255 178.440 176.117 0.113 0.000 1.102 90 I CA 0.835 62.182 61.300 0.079 0.000 1.385 90 I CB -0.091 37.993 38.000 0.139 0.000 1.064 90 I HN 0.179 nan 8.210 nan 0.000 0.414 91 I N 0.014 120.636 120.570 0.086 0.000 2.179 91 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 91 I C 2.478 178.589 176.117 -0.011 0.000 1.088 91 I CA 1.148 62.487 61.300 0.064 0.000 1.357 91 I CB -0.266 37.778 38.000 0.074 0.000 1.051 91 I HN 0.225 nan 8.210 nan 0.000 0.409 92 L N 1.075 122.296 121.223 -0.003 0.000 2.131 92 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 92 L C 2.582 179.346 176.870 -0.176 0.000 1.092 92 L CA 1.737 56.557 54.840 -0.034 0.000 0.759 92 L CB -0.673 41.411 42.059 0.043 0.000 0.903 92 L HN 0.101 nan 8.230 nan 0.000 0.435 93 R N -1.963 118.385 120.500 -0.253 0.000 2.062 93 R HA -0.202 4.138 4.340 -0.001 0.000 0.231 93 R C 2.244 177.969 176.300 -0.960 0.000 1.136 93 R CA 1.901 57.654 56.100 -0.577 0.000 0.948 93 R CB -0.523 29.428 30.300 -0.581 0.000 0.845 93 R HN 0.399 nan 8.270 nan 0.000 0.430 94 Y N -0.282 119.673 120.300 -0.574 0.000 2.439 94 Y HA -0.105 4.444 4.550 -0.002 0.000 0.292 94 Y C 2.138 177.839 175.900 -0.331 0.000 1.130 94 Y CA 0.821 58.645 58.100 -0.460 0.000 1.254 94 Y CB 0.127 38.466 38.460 -0.202 0.000 1.000 94 Y HN -0.078 nan 8.280 nan 0.000 0.554 95 V N -0.397 119.376 119.914 -0.235 0.000 2.427 95 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 95 V C 2.445 178.387 176.094 -0.254 0.000 1.051 95 V CA 2.292 64.401 62.300 -0.319 0.000 1.048 95 V CB -1.085 30.380 31.823 -0.598 0.000 0.666 95 V HN 0.610 nan 8.190 nan 0.000 0.456 96 T N -2.542 111.878 114.554 -0.224 0.000 2.915 96 T HA -0.206 4.144 4.350 -0.001 0.000 0.269 96 T C 1.849 176.570 174.700 0.035 0.000 1.071 96 T CA 1.270 63.319 62.100 -0.085 0.000 1.132 96 T CB -0.467 68.346 68.868 -0.092 0.000 0.878 96 T HN 0.388 nan 8.240 nan 0.000 0.479 97 Y N 2.129 122.342 120.300 -0.145 0.000 2.181 97 Y HA 0.273 4.822 4.550 -0.002 0.000 0.288 97 Y C 3.076 178.941 175.900 -0.057 0.000 1.146 97 Y CA -0.088 57.939 58.100 -0.122 0.000 1.164 97 Y CB -1.448 36.922 38.460 -0.151 0.000 0.982 97 Y HN 0.382 nan 8.280 nan 0.000 0.515 98 A N 0.112 122.911 122.820 -0.035 0.000 1.898 98 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 98 A C 2.350 179.781 177.584 -0.256 0.000 1.181 98 A CA 1.444 53.294 52.037 -0.310 0.000 0.620 98 A CB -1.063 17.429 19.000 -0.846 0.000 0.819 98 A HN 0.397 nan 8.150 nan 0.000 0.442 99 I N -1.754 118.750 120.570 -0.109 0.000 2.163 99 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 99 I C 2.354 178.599 176.117 0.214 0.000 1.085 99 I CA 1.839 63.233 61.300 0.156 0.000 1.347 99 I CB -0.351 37.764 38.000 0.192 0.000 1.044 99 I HN 0.476 nan 8.210 nan 0.000 0.408 100 F N 1.552 121.530 119.950 0.047 0.000 2.102 100 F HA -0.197 4.330 4.527 0.000 0.000 0.298 100 F C 2.421 178.257 175.800 0.060 0.000 1.105 100 F CA 1.587 59.622 58.000 0.059 0.000 1.239 100 F CB -0.217 38.816 39.000 0.056 0.000 0.991 100 F HN -0.015 nan 8.300 nan 0.000 0.474 101 A N -0.022 122.960 122.820 0.271 0.000 2.066 101 A HA 0.209 4.528 4.320 -0.001 0.000 0.218 101 A C 1.880 179.499 177.584 0.058 0.000 1.157 101 A CA 0.925 53.041 52.037 0.130 0.000 0.670 101 A CB -1.554 17.536 19.000 0.151 0.000 0.804 101 A HN 1.062 nan 8.150 nan 0.000 0.453 102 G N -0.762 108.081 108.800 0.072 0.000 2.221 102 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.265 102 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.265 102 G C -0.231 174.729 174.900 0.099 0.000 1.041 102 G CA 0.771 45.930 45.100 0.099 0.000 0.807 102 G HN 0.820 nan 8.290 nan 0.000 0.502 103 D N -2.194 118.244 120.400 0.064 0.000 2.753 103 D HA 0.696 5.336 4.640 -0.001 0.000 0.224 103 D C 0.809 177.088 176.300 -0.035 0.000 1.213 103 D CA 0.302 54.337 54.000 0.059 0.000 0.833 103 D CB 0.807 41.625 40.800 0.030 0.000 1.607 103 D HN 0.443 nan 8.370 nan 0.000 0.463 104 A N 1.410 124.253 122.820 0.039 0.000 2.208 104 A HA 0.054 4.374 4.320 -0.001 0.000 0.209 104 A C 1.906 179.478 177.584 -0.019 0.000 1.161 104 A CA 1.157 53.177 52.037 -0.028 0.000 0.782 104 A CB -0.617 18.469 19.000 0.144 0.000 0.816 104 A HN 0.552 nan 8.150 nan 0.000 0.477 105 S N -0.218 115.484 115.700 0.004 0.000 2.374 105 S HA -0.182 4.288 4.470 -0.001 0.000 0.227 105 S C 1.780 176.387 174.600 0.012 0.000 1.037 105 S CA 1.513 59.719 58.200 0.009 0.000 1.024 105 S CB -1.085 62.125 63.200 0.016 0.000 0.861 105 S HN 0.538 nan 8.310 nan 0.000 0.456 106 V N 1.062 120.996 119.914 0.033 0.000 2.626 106 V HA -0.016 4.103 4.120 -0.001 0.000 0.252 106 V C 2.237 178.392 176.094 0.101 0.000 1.067 106 V CA 1.691 64.046 62.300 0.092 0.000 1.081 106 V CB -0.399 31.518 31.823 0.156 0.000 0.686 106 V HN 0.556 nan 8.190 nan 0.000 0.468 107 L N 0.109 121.360 121.223 0.047 0.000 2.072 107 L HA -0.021 4.319 4.340 -0.001 0.000 0.205 107 L C 2.093 178.916 176.870 -0.078 0.000 1.079 107 L CA 2.188 57.023 54.840 -0.009 0.000 0.752 107 L CB -0.884 41.142 42.059 -0.054 0.000 0.906 107 L HN 0.302 nan 8.230 nan 0.000 0.436 108 D N -0.302 120.070 120.400 -0.046 0.000 2.091 108 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 108 D C 1.745 177.999 176.300 -0.076 0.000 0.980 108 D CA 1.350 55.319 54.000 -0.052 0.000 0.831 108 D CB -0.155 40.632 40.800 -0.021 0.000 0.987 108 D HN 0.333 nan 8.370 nan 0.000 0.460 109 D N 0.452 120.818 120.400 -0.057 0.000 2.087 109 D HA -0.103 4.536 4.640 -0.001 0.000 0.192 109 D C 2.139 178.379 176.300 -0.100 0.000 0.993 109 D CA 1.014 54.981 54.000 -0.055 0.000 0.828 109 D CB -0.043 40.742 40.800 -0.025 0.000 0.968 109 D HN 0.169 nan 8.370 nan 0.000 0.448 110 R N -1.011 119.403 120.500 -0.143 0.000 2.210 110 R HA 0.137 4.477 4.340 -0.001 0.000 0.203 110 R C 1.899 177.906 176.300 -0.489 0.000 1.010 110 R CA 0.352 56.304 56.100 -0.247 0.000 1.008 110 R CB 0.187 30.400 30.300 -0.146 0.000 0.923 110 R HN 0.263 nan 8.270 nan 0.000 0.469 111 C N -0.723 118.283 119.300 -0.490 0.000 2.508 111 C HA 0.285 4.744 4.460 -0.001 0.000 0.407 111 C C 2.155 176.979 174.990 -0.276 0.000 1.494 111 C CA -0.287 58.401 59.018 -0.549 0.000 2.531 111 C CB -0.404 26.907 27.740 -0.714 0.000 2.480 111 C HN 0.309 nan 8.230 nan 0.000 0.614 112 L N 1.524 122.631 121.223 -0.192 0.000 2.217 112 L HA -0.021 4.318 4.340 -0.001 0.000 0.211 112 L C 2.312 179.115 176.870 -0.112 0.000 1.107 112 L CA 1.372 56.141 54.840 -0.118 0.000 0.783 112 L CB -1.035 40.983 42.059 -0.068 0.000 0.919 112 L HN 0.576 nan 8.230 nan 0.000 0.442 113 N N 0.372 119.002 118.700 -0.117 0.000 2.061 113 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 113 N C 1.862 177.313 175.510 -0.098 0.000 1.030 113 N CA 1.269 54.264 53.050 -0.092 0.000 0.856 113 N CB -0.068 38.371 38.487 -0.081 0.000 1.023 113 N HN 0.334 nan 8.380 nan 0.000 0.424 114 G N 0.924 109.649 108.800 -0.125 0.000 2.443 114 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.219 114 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.219 114 G C 1.527 176.332 174.900 -0.158 0.000 1.131 114 G CA 0.092 45.114 45.100 -0.129 0.000 0.775 114 G HN 0.202 nan 8.290 nan 0.000 0.547 115 L N -0.248 120.861 121.223 -0.192 0.000 2.023 115 L HA 0.033 4.372 4.340 -0.001 0.000 0.205 115 L C 2.845 179.513 176.870 -0.337 0.000 1.073 115 L CA 1.578 56.213 54.840 -0.341 0.000 0.745 115 L CB -0.254 41.623 42.059 -0.304 0.000 0.900 115 L HN 0.233 nan 8.230 nan 0.000 0.435 116 K N 0.522 120.840 120.400 -0.137 0.000 2.089 116 K HA -0.267 4.053 4.320 -0.001 0.000 0.210 116 K C 1.799 178.393 176.600 -0.011 0.000 1.048 116 K CA 1.975 58.252 56.287 -0.017 0.000 0.926 116 K CB -0.060 32.446 32.500 0.008 0.000 0.714 116 K HN 0.358 nan 8.250 nan 0.000 0.448 117 E N -0.960 119.209 120.200 -0.051 0.000 2.107 117 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 117 E C 1.962 178.544 176.600 -0.029 0.000 0.982 117 E CA 1.479 57.863 56.400 -0.027 0.000 0.809 117 E CB -0.011 29.668 29.700 -0.035 0.000 0.756 117 E HN 0.382 nan 8.360 nan 0.000 0.459 118 T N 0.631 115.125 114.554 -0.101 0.000 2.708 118 T HA -0.165 4.185 4.350 -0.001 0.000 0.266 118 T C 1.521 176.240 174.700 0.032 0.000 1.037 118 T CA 1.150 63.193 62.100 -0.094 0.000 1.146 118 T CB -0.336 68.389 68.868 -0.238 0.000 0.865 118 T HN 0.163 nan 8.240 nan 0.000 0.435 119 Y N 0.600 120.904 120.300 0.006 0.000 2.242 119 Y HA 0.079 4.629 4.550 0.000 0.000 0.291 119 Y C 2.125 178.033 175.900 0.013 0.000 1.137 119 Y CA -0.320 57.788 58.100 0.012 0.000 1.181 119 Y CB -0.854 37.614 38.460 0.015 0.000 0.989 119 Y HN 0.099 nan 8.280 nan 0.000 0.527 120 L N -0.492 120.838 121.223 0.179 0.000 2.141 120 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 120 L C 2.346 179.261 176.870 0.075 0.000 1.094 120 L CA 1.762 56.665 54.840 0.104 0.000 0.763 120 L CB -1.196 40.904 42.059 0.069 0.000 0.908 120 L HN 0.141 nan 8.230 nan 0.000 0.437 121 A N -1.897 120.965 122.820 0.069 0.000 2.016 121 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 121 A C 2.085 179.703 177.584 0.057 0.000 1.162 121 A CA 0.855 52.921 52.037 0.048 0.000 0.662 121 A CB -0.389 18.630 19.000 0.031 0.000 0.812 121 A HN 0.314 nan 8.150 nan 0.000 0.450 122 L N -1.268 120.007 121.223 0.088 0.000 2.131 122 L HA 0.194 4.534 4.340 -0.001 0.000 0.206 122 L C 1.921 178.832 176.870 0.068 0.000 1.087 122 L CA 1.809 56.702 54.840 0.090 0.000 0.767 122 L CB -0.674 41.476 42.059 0.152 0.000 0.917 122 L HN 0.674 nan 8.230 nan 0.000 0.441 123 G N -1.409 107.433 108.800 0.070 0.000 2.157 123 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.239 123 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.239 123 G C 0.662 175.579 174.900 0.029 0.000 0.982 123 G CA 0.458 45.585 45.100 0.045 0.000 0.650 123 G HN 0.454 nan 8.290 nan 0.000 0.527 124 T N 2.669 117.243 114.554 0.034 0.000 2.814 124 T HA 0.529 4.878 4.350 -0.001 0.000 0.297 124 T C -2.025 172.603 174.700 -0.121 0.000 0.956 124 T CA -0.845 61.212 62.100 -0.071 0.000 1.123 124 T CB 1.015 69.777 68.868 -0.178 0.000 0.902 124 T HN 0.151 nan 8.240 nan 0.000 0.528 125 P HA 0.254 nan 4.420 nan 0.000 0.280 125 P C 0.987 178.214 177.300 -0.121 0.000 1.300 125 P CA -0.289 62.764 63.100 -0.077 0.000 0.785 125 P CB 0.889 32.566 31.700 -0.039 0.000 0.874 126 G N 3.270 112.037 108.800 -0.055 0.000 2.422 126 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 126 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 126 G C 1.516 176.419 174.900 0.004 0.000 1.140 126 G CA 0.858 45.958 45.100 0.001 0.000 0.775 126 G HN 0.540 nan 8.290 nan 0.000 0.545 127 S N 0.633 116.333 115.700 0.000 0.000 2.382 127 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 127 S C 2.368 176.961 174.600 -0.011 0.000 1.027 127 S CA 1.706 59.908 58.200 0.003 0.000 0.991 127 S CB -0.313 62.891 63.200 0.005 0.000 0.823 127 S HN 0.213 nan 8.310 nan 0.000 0.469 128 S N 1.294 116.976 115.700 -0.030 0.000 2.414 128 S HA 0.097 4.566 4.470 -0.001 0.000 0.227 128 S C 1.915 176.485 174.600 -0.050 0.000 1.022 128 S CA 0.844 59.023 58.200 -0.034 0.000 0.958 128 S CB -0.377 62.807 63.200 -0.026 0.000 0.797 128 S HN 0.440 nan 8.310 nan 0.000 0.493 129 V N 2.379 122.248 119.914 -0.075 0.000 2.407 129 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 129 V C 2.690 178.787 176.094 0.005 0.000 1.055 129 V CA 1.635 63.901 62.300 -0.057 0.000 1.049 129 V CB -1.310 30.457 31.823 -0.093 0.000 0.662 129 V HN 0.529 nan 8.190 nan 0.000 0.455 130 A N -0.070 122.761 122.820 0.019 0.000 1.933 130 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 130 A C 2.408 180.002 177.584 0.017 0.000 1.175 130 A CA 2.052 54.111 52.037 0.036 0.000 0.628 130 A CB -0.664 18.359 19.000 0.038 0.000 0.814 130 A HN 0.347 nan 8.150 nan 0.000 0.444 131 V N -0.137 119.773 119.914 -0.007 0.000 2.343 131 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 131 V C 2.816 178.886 176.094 -0.041 0.000 1.051 131 V CA 1.893 64.178 62.300 -0.025 0.000 1.036 131 V CB -1.421 30.381 31.823 -0.036 0.000 0.654 131 V HN 0.615 nan 8.190 nan 0.000 0.451 132 G N -0.211 108.560 108.800 -0.050 0.000 2.446 132 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 132 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 132 G C 1.669 176.562 174.900 -0.011 0.000 1.168 132 G CA 1.319 46.382 45.100 -0.062 0.000 0.771 132 G HN 0.389 nan 8.290 nan 0.000 0.551 133 V N 0.267 120.203 119.914 0.037 0.000 2.515 133 V HA -0.153 3.966 4.120 -0.001 0.000 0.250 133 V C 2.704 178.847 176.094 0.082 0.000 1.058 133 V CA 2.155 64.522 62.300 0.112 0.000 1.064 133 V CB -0.200 31.715 31.823 0.153 0.000 0.675 133 V HN 0.431 nan 8.190 nan 0.000 0.461 134 Q N -0.127 119.688 119.800 0.025 0.000 2.245 134 Q HA -0.117 4.223 4.340 -0.001 0.000 0.201 134 Q C 2.157 178.105 176.000 -0.087 0.000 0.955 134 Q CA 1.328 57.117 55.803 -0.024 0.000 0.870 134 Q CB -0.032 28.699 28.738 -0.012 0.000 0.945 134 Q HN 0.572 nan 8.270 nan 0.000 0.461 135 K N -0.434 119.921 120.400 -0.075 0.000 2.057 135 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 135 K C 2.017 178.540 176.600 -0.128 0.000 1.050 135 K CA 1.506 57.734 56.287 -0.098 0.000 0.935 135 K CB -0.082 32.364 32.500 -0.089 0.000 0.715 135 K HN 0.287 nan 8.250 nan 0.000 0.439 136 M N 1.009 120.544 119.600 -0.108 0.000 2.149 136 M HA -0.217 4.263 4.480 -0.001 0.000 0.261 136 M C 2.356 178.411 176.300 -0.409 0.000 1.064 136 M CA 1.557 56.783 55.300 -0.123 0.000 1.102 136 M CB -0.288 32.346 32.600 0.055 0.000 1.369 136 M HN 0.111 nan 8.290 nan 0.000 0.408 137 K N 0.549 120.562 120.400 -0.646 0.000 2.025 137 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 137 K C 1.359 177.614 176.600 -0.576 0.000 1.049 137 K CA 1.695 57.260 56.287 -1.204 0.000 0.933 137 K CB -0.028 31.973 32.500 -0.832 0.000 0.714 137 K HN 0.179 nan 8.250 nan 0.000 0.438 138 D N 0.681 120.893 120.400 -0.313 0.000 2.149 138 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 138 D C 1.791 177.994 176.300 -0.163 0.000 0.990 138 D CA 1.431 55.318 54.000 -0.190 0.000 0.839 138 D CB -0.171 40.553 40.800 -0.126 0.000 0.948 138 D HN 0.414 nan 8.370 nan 0.000 0.460 139 A N 1.033 123.752 122.820 -0.168 0.000 1.873 139 A HA 0.026 4.345 4.320 -0.001 0.000 0.215 139 A C 2.339 179.866 177.584 -0.095 0.000 1.186 139 A CA 2.038 54.010 52.037 -0.109 0.000 0.616 139 A CB -0.683 18.265 19.000 -0.086 0.000 0.823 139 A HN 0.229 nan 8.150 nan 0.000 0.442 140 A N -0.190 122.545 122.820 -0.143 0.000 1.877 140 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 140 A C 2.150 179.711 177.584 -0.039 0.000 1.186 140 A CA 1.525 53.527 52.037 -0.059 0.000 0.620 140 A CB -0.631 18.344 19.000 -0.042 0.000 0.822 140 A HN 0.462 nan 8.150 nan 0.000 0.443 141 L N -0.970 120.195 121.223 -0.097 0.000 2.201 141 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 141 L C 3.018 179.871 176.870 -0.029 0.000 1.105 141 L CA 0.819 55.634 54.840 -0.042 0.000 0.775 141 L CB -0.493 41.527 42.059 -0.065 0.000 0.913 141 L HN 0.468 nan 8.230 nan 0.000 0.440 142 A N 0.397 123.191 122.820 -0.044 0.000 1.930 142 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 142 A C 2.165 179.742 177.584 -0.012 0.000 1.175 142 A CA 1.227 53.248 52.037 -0.027 0.000 0.627 142 A CB -0.453 18.527 19.000 -0.033 0.000 0.815 142 A HN 0.333 nan 8.150 nan 0.000 0.443 143 I N -0.245 120.320 120.570 -0.008 0.000 2.252 143 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 143 I C 2.932 179.060 176.117 0.019 0.000 1.102 143 I CA 0.978 62.282 61.300 0.007 0.000 1.385 143 I CB -0.327 37.679 38.000 0.010 0.000 1.064 143 I HN 0.323 nan 8.210 nan 0.000 0.414 144 A N 0.753 123.590 122.820 0.028 0.000 1.933 144 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 144 A C 2.299 179.902 177.584 0.032 0.000 1.175 144 A CA 1.947 54.010 52.037 0.042 0.000 0.628 144 A CB -1.193 17.845 19.000 0.063 0.000 0.814 144 A HN 0.483 nan 8.150 nan 0.000 0.444 145 G N -0.844 107.968 108.800 0.020 0.000 3.042 145 G HA2 0.202 4.162 3.960 -0.001 0.000 0.212 145 G HA3 0.202 4.162 3.960 -0.001 0.000 0.212 145 G C 0.227 175.133 174.900 0.011 0.000 1.166 145 G CA 0.553 45.661 45.100 0.015 0.000 0.767 145 G HN 0.585 nan 8.290 nan 0.000 0.546 146 D N -0.776 119.630 120.400 0.010 0.000 2.414 146 D HA 0.222 4.861 4.640 -0.001 0.000 0.242 146 D C 1.122 177.428 176.300 0.010 0.000 1.129 146 D CA 0.320 54.325 54.000 0.008 0.000 0.885 146 D CB 1.098 41.902 40.800 0.007 0.000 1.198 146 D HN -0.130 nan 8.370 nan 0.000 0.437 147 T N 1.786 116.344 114.554 0.007 0.000 3.069 147 T HA 0.150 4.499 4.350 -0.001 0.000 0.252 147 T C -0.164 174.541 174.700 0.008 0.000 1.053 147 T CA -0.245 61.859 62.100 0.008 0.000 0.964 147 T CB -0.438 68.434 68.868 0.006 0.000 1.005 147 T HN 0.400 nan 8.240 nan 0.000 0.532 148 N N 0.048 118.753 118.700 0.008 0.000 2.495 148 N HA 0.494 5.234 4.740 -0.001 0.000 0.280 148 N C 0.898 176.414 175.510 0.010 0.000 1.168 148 N CA 0.321 53.375 53.050 0.008 0.000 0.978 148 N CB 0.729 39.220 38.487 0.006 0.000 1.191 148 N HN 0.073 nan 8.380 nan 0.000 0.497 149 G N 0.059 108.865 108.800 0.010 0.000 2.321 149 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.287 149 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.287 149 G C -0.282 174.626 174.900 0.013 0.000 1.018 149 G CA 0.592 45.699 45.100 0.011 0.000 0.855 149 G HN 0.520 nan 8.290 nan 0.000 0.507 150 I N -0.410 120.168 120.570 0.013 0.000 2.994 150 I HA 0.580 4.750 4.170 -0.001 0.000 0.306 150 I C 0.591 176.716 176.117 0.013 0.000 1.195 150 I CA -0.582 60.728 61.300 0.015 0.000 1.001 150 I CB 1.999 40.010 38.000 0.018 0.000 1.244 150 I HN 0.204 nan 8.210 nan 0.000 0.437 151 T N 2.833 117.396 114.554 0.014 0.000 2.761 151 T HA 0.347 4.697 4.350 -0.001 0.000 0.296 151 T C -0.042 174.665 174.700 0.012 0.000 0.934 151 T CA -0.494 61.613 62.100 0.012 0.000 1.091 151 T CB 0.699 69.574 68.868 0.012 0.000 0.896 151 T HN 0.642 nan 8.240 nan 0.000 0.515 152 R N 1.945 122.452 120.500 0.010 0.000 2.539 152 R HA 0.603 4.943 4.340 -0.001 0.000 0.275 152 R C 0.457 176.762 176.300 0.010 0.000 1.077 152 R CA 0.353 56.459 56.100 0.010 0.000 1.097 152 R CB 0.117 30.421 30.300 0.008 0.000 1.018 152 R HN 1.064 nan 8.270 nan 0.000 0.483 153 G N 1.601 110.407 108.800 0.010 0.000 2.320 153 G HA2 0.020 3.980 3.960 -0.001 0.000 0.296 153 G HA3 0.020 3.980 3.960 -0.001 0.000 0.296 153 G C -1.905 173.001 174.900 0.010 0.000 1.306 153 G CA -0.742 44.364 45.100 0.010 0.000 0.836 153 G HN 0.562 nan 8.290 nan 0.000 0.517 154 D N -0.301 120.105 120.400 0.010 0.000 2.313 154 D HA 0.444 5.083 4.640 -0.001 0.000 0.239 154 D C 0.325 176.631 176.300 0.011 0.000 1.142 154 D CA -0.168 53.837 54.000 0.009 0.000 0.847 154 D CB 1.166 41.970 40.800 0.007 0.000 1.082 154 D HN 0.318 nan 8.370 nan 0.000 0.480 155 C N 3.429 122.736 119.300 0.013 0.000 3.115 155 C HA 0.325 4.785 4.460 -0.001 0.000 0.277 155 C C 2.017 177.015 174.990 0.013 0.000 1.460 155 C CA -0.230 58.798 59.018 0.016 0.000 1.789 155 C CB -0.798 26.956 27.740 0.023 0.000 2.674 155 C HN 0.751 nan 8.230 nan 0.000 0.582 156 A N 1.373 124.198 122.820 0.008 0.000 1.884 156 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 156 A C 2.389 179.973 177.584 -0.000 0.000 1.197 156 A CA 2.666 54.705 52.037 0.003 0.000 0.637 156 A CB -0.963 18.037 19.000 0.000 0.000 0.827 156 A HN 0.552 nan 8.150 nan 0.000 0.450 157 S N -1.202 114.497 115.700 -0.002 0.000 2.382 157 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 157 S C 1.925 176.519 174.600 -0.010 0.000 1.027 157 S CA 1.475 59.670 58.200 -0.009 0.000 0.991 157 S CB -0.379 62.816 63.200 -0.008 0.000 0.823 157 S HN 0.325 nan 8.310 nan 0.000 0.469 158 L N 0.903 122.129 121.223 0.005 0.000 2.056 158 L HA 0.196 4.536 4.340 -0.001 0.000 0.207 158 L C 2.410 179.291 176.870 0.018 0.000 1.078 158 L CA 1.886 56.737 54.840 0.018 0.000 0.749 158 L CB -1.218 40.863 42.059 0.037 0.000 0.901 158 L HN 0.428 nan 8.230 nan 0.000 0.433 159 M N -1.235 118.376 119.600 0.019 0.000 2.296 159 M HA -0.063 4.416 4.480 -0.001 0.000 0.265 159 M C 2.062 178.367 176.300 0.008 0.000 1.064 159 M CA 1.380 56.696 55.300 0.026 0.000 1.109 159 M CB -0.209 32.403 32.600 0.021 0.000 1.396 159 M HN 0.247 nan 8.290 nan 0.000 0.430 160 A N -0.581 122.230 122.820 -0.015 0.000 1.898 160 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 160 A C 2.057 179.586 177.584 -0.091 0.000 1.181 160 A CA 1.870 53.884 52.037 -0.039 0.000 0.620 160 A CB -0.789 18.188 19.000 -0.038 0.000 0.819 160 A HN 0.607 nan 8.150 nan 0.000 0.442 161 E N -0.086 120.038 120.200 -0.127 0.000 2.110 161 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 161 E C 1.857 178.217 176.600 -0.400 0.000 0.988 161 E CA 1.426 57.643 56.400 -0.305 0.000 0.804 161 E CB -0.103 29.475 29.700 -0.204 0.000 0.745 161 E HN 0.327 nan 8.360 nan 0.000 0.458 162 V N 1.325 121.191 119.914 -0.081 0.000 2.295 162 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 162 V C 2.514 178.739 176.094 0.219 0.000 1.049 162 V CA 1.771 64.152 62.300 0.135 0.000 1.024 162 V CB -0.843 31.113 31.823 0.222 0.000 0.648 162 V HN 0.433 nan 8.190 nan 0.000 0.447 163 A N -0.631 122.269 122.820 0.133 0.000 1.940 163 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 163 A C 2.553 180.215 177.584 0.129 0.000 1.176 163 A CA 2.326 54.459 52.037 0.159 0.000 0.631 163 A CB -0.813 18.215 19.000 0.047 0.000 0.814 163 A HN 0.488 nan 8.150 nan 0.000 0.446 164 S N -1.558 114.118 115.700 -0.040 0.000 2.370 164 S HA -0.178 4.291 4.470 -0.001 0.000 0.226 164 S C 1.921 176.523 174.600 0.003 0.000 1.033 164 S CA 1.729 59.870 58.200 -0.098 0.000 1.011 164 S CB -0.529 62.489 63.200 -0.304 0.000 0.852 164 S HN 0.620 nan 8.310 nan 0.000 0.457 165 Y N 0.431 120.758 120.300 0.046 0.000 2.224 165 Y HA 0.031 4.581 4.550 0.001 0.000 0.289 165 Y C 2.014 177.862 175.900 -0.087 0.000 1.146 165 Y CA 0.516 58.588 58.100 -0.047 0.000 1.182 165 Y CB -1.075 37.312 38.460 -0.122 0.000 0.983 165 Y HN 0.299 nan 8.280 nan 0.000 0.524 166 F N 0.354 120.407 119.950 0.172 0.000 2.186 166 F HA -0.173 4.354 4.527 0.000 0.000 0.299 166 F C 2.015 177.857 175.800 0.070 0.000 1.090 166 F CA 1.461 59.520 58.000 0.098 0.000 1.307 166 F CB -0.391 38.647 39.000 0.064 0.000 1.019 166 F HN 0.010 nan 8.300 nan 0.000 0.489 167 D N 0.102 120.641 120.400 0.232 0.000 2.144 167 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 167 D C 2.123 178.487 176.300 0.106 0.000 0.978 167 D CA 0.957 55.040 54.000 0.138 0.000 0.833 167 D CB -0.254 40.599 40.800 0.089 0.000 0.961 167 D HN 0.235 nan 8.370 nan 0.000 0.470 168 K N 0.688 121.153 120.400 0.108 0.000 2.032 168 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 168 K C 2.137 178.780 176.600 0.072 0.000 1.048 168 K CA 1.190 57.529 56.287 0.087 0.000 0.927 168 K CB -0.109 32.454 32.500 0.106 0.000 0.712 168 K HN 0.023 nan 8.250 nan 0.000 0.441 169 A N 1.637 124.504 122.820 0.077 0.000 1.877 169 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 169 A C 2.416 180.049 177.584 0.082 0.000 1.186 169 A CA 2.016 54.090 52.037 0.061 0.000 0.620 169 A CB -0.782 18.247 19.000 0.048 0.000 0.822 169 A HN 0.354 nan 8.150 nan 0.000 0.443 170 A N -0.472 122.410 122.820 0.104 0.000 1.883 170 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 170 A C 2.618 180.246 177.584 0.073 0.000 1.186 170 A CA 2.709 54.802 52.037 0.093 0.000 0.624 170 A CB -1.335 17.722 19.000 0.095 0.000 0.822 170 A HN 0.980 nan 8.150 nan 0.000 0.444 171 S N -0.061 115.678 115.700 0.065 0.000 2.399 171 S HA 0.152 4.622 4.470 -0.001 0.000 0.231 171 S C 2.134 176.762 174.600 0.047 0.000 1.022 171 S CA 1.802 60.032 58.200 0.050 0.000 0.983 171 S CB -0.576 62.651 63.200 0.045 0.000 0.803 171 S HN 1.082 nan 8.310 nan 0.000 0.480 172 A N 0.757 123.606 122.820 0.048 0.000 2.067 172 A HA 0.226 4.546 4.320 -0.001 0.000 0.219 172 A C 2.230 179.844 177.584 0.049 0.000 1.158 172 A CA 1.911 53.969 52.037 0.036 0.000 0.661 172 A CB -0.484 18.528 19.000 0.019 0.000 0.801 172 A HN 1.221 nan 8.150 nan 0.000 0.452 173 V N -4.981 114.981 119.914 0.080 0.000 3.635 173 V HA 0.650 4.770 4.120 -0.001 0.000 0.266 173 V C 1.022 177.193 176.094 0.127 0.000 1.316 173 V CA 0.326 62.708 62.300 0.136 0.000 1.060 173 V CB -0.737 31.223 31.823 0.227 0.000 0.820 173 V HN 0.494 nan 8.190 nan 0.000 0.447 174 A N 0.000 122.869 122.820 0.082 0.000 2.254 174 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 174 A CA 0.000 52.072 52.037 0.058 0.000 0.836 174 A CB 0.000 19.027 19.000 0.046 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486