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 3i4m_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQRGR ILPTDGSAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I 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 0.000 175.940 176.300 -0.601 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 1 M CB 0.000 32.689 32.600 0.149 0.000 1.302 2 F N 2.676 122.427 119.950 -0.331 0.000 1.884 2 F HA -0.181 4.346 4.527 -0.000 0.000 0.477 2 F C -0.218 175.387 175.800 -0.326 0.000 0.804 2 F CA 1.299 59.196 58.000 -0.172 0.000 0.988 2 F CB -0.702 38.236 39.000 -0.103 0.000 0.770 2 F HN 0.220 nan 8.300 nan 0.000 0.509 3 F N 3.408 123.514 119.950 0.259 0.000 2.572 3 F HA 0.727 5.254 4.527 -0.000 0.000 0.342 3 F C 0.308 176.196 175.800 0.147 0.000 1.064 3 F CA -1.169 56.940 58.000 0.183 0.000 1.008 3 F CB 1.055 40.150 39.000 0.157 0.000 1.303 3 F HN -0.002 nan 8.300 nan 0.000 0.492 4 I N 1.752 122.510 120.570 0.314 0.000 2.517 4 I HA 0.257 4.427 4.170 -0.000 0.000 0.280 4 I C -0.825 175.367 176.117 0.124 0.000 1.061 4 I CA -0.621 60.778 61.300 0.165 0.000 1.091 4 I CB 1.685 39.751 38.000 0.110 0.000 1.205 4 I HN 0.435 nan 8.210 nan 0.000 0.459 5 K N 4.483 124.928 120.400 0.076 0.000 2.123 5 K HA 0.404 4.724 4.320 -0.000 0.000 0.248 5 K C -0.800 175.767 176.600 -0.055 0.000 0.969 5 K CA -0.470 55.842 56.287 0.042 0.000 0.882 5 K CB 1.157 33.710 32.500 0.089 0.000 1.080 5 K HN 0.299 nan 8.250 nan 0.000 0.441 6 D N 3.790 124.173 120.400 -0.029 0.000 2.329 6 D HA 0.247 4.887 4.640 -0.000 0.000 0.232 6 D C -0.147 176.123 176.300 -0.050 0.000 1.088 6 D CA -0.113 53.856 54.000 -0.053 0.000 0.835 6 D CB 0.785 41.586 40.800 0.001 0.000 1.078 6 D HN 0.332 nan 8.370 nan 0.000 0.495 7 L N 0.667 121.833 121.223 -0.095 0.000 2.343 7 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 7 L C 0.784 177.791 176.870 0.230 0.000 1.050 7 L CA -0.717 54.133 54.840 0.017 0.000 0.956 7 L CB 1.230 43.269 42.059 -0.033 0.000 1.576 7 L HN 0.393 nan 8.230 nan 0.000 0.521 8 S N -0.259 115.552 115.700 0.184 0.000 2.790 8 S HA 0.845 5.315 4.470 -0.000 0.000 0.292 8 S C -1.473 173.072 174.600 -0.091 0.000 1.197 8 S CA -0.672 57.564 58.200 0.060 0.000 0.851 8 S CB 2.146 65.365 63.200 0.032 0.000 1.217 8 S HN 0.614 nan 8.310 nan 0.000 0.526 9 L N 1.475 122.621 121.223 -0.129 0.000 4.058 9 L HA 0.375 4.715 4.340 -0.000 0.000 0.252 9 L C -2.091 174.719 176.870 -0.100 0.000 1.030 9 L CA -0.393 54.355 54.840 -0.154 0.000 1.351 9 L CB 0.620 42.495 42.059 -0.306 0.000 1.996 9 L HN 0.799 nan 8.230 nan 0.000 0.692 10 N N 6.147 124.819 118.700 -0.046 0.000 2.427 10 N HA 0.388 5.128 4.740 -0.000 0.000 0.269 10 N C -0.520 174.989 175.510 -0.002 0.000 1.235 10 N CA 0.377 53.420 53.050 -0.012 0.000 0.934 10 N CB 0.865 39.347 38.487 -0.008 0.000 1.121 10 N HN 0.594 nan 8.380 nan 0.000 0.480 11 I N 1.139 121.731 120.570 0.037 0.000 2.441 11 I HA 0.192 4.362 4.170 -0.000 0.000 0.295 11 I C 0.426 176.621 176.117 0.130 0.000 0.994 11 I CA -0.596 60.739 61.300 0.057 0.000 1.144 11 I CB 1.893 39.913 38.000 0.033 0.000 1.314 11 I HN 0.126 nan 8.210 nan 0.000 0.445 12 T N 6.694 121.308 114.554 0.101 0.000 2.767 12 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 12 T C -0.353 174.437 174.700 0.151 0.000 0.973 12 T CA -0.316 61.849 62.100 0.109 0.000 0.996 12 T CB 0.906 69.797 68.868 0.039 0.000 0.927 12 T HN 0.296 nan 8.240 nan 0.000 0.456 13 L N 3.017 124.384 121.223 0.239 0.000 2.331 13 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 13 L C 0.135 177.147 176.870 0.237 0.000 1.022 13 L CA -1.035 53.960 54.840 0.259 0.000 0.812 13 L CB 1.410 43.707 42.059 0.397 0.000 1.257 13 L HN 0.624 nan 8.230 nan 0.000 0.435 14 H N 4.301 123.297 119.070 -0.124 0.000 2.652 14 H HA 0.188 4.744 4.556 -0.000 0.000 0.349 14 H C -2.090 173.187 175.328 -0.085 0.000 1.099 14 H CA -1.806 54.109 56.048 -0.221 0.000 1.417 14 H CB 1.863 31.293 29.762 -0.555 0.000 1.457 14 H HN 0.328 nan 8.280 nan 0.000 0.568 15 P HA -0.150 nan 4.420 nan 0.000 0.225 15 P C 1.616 178.885 177.300 -0.052 0.000 1.148 15 P CA 1.210 63.779 63.100 -0.885 0.000 0.779 15 P CB 0.248 31.517 31.700 -0.718 0.000 0.780 16 S N -0.271 115.629 115.700 0.333 0.000 2.365 16 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 16 S C 1.523 176.360 174.600 0.395 0.000 1.037 16 S CA 1.334 59.590 58.200 0.094 0.000 1.060 16 S CB -1.233 61.713 63.200 -0.424 0.000 0.974 16 S HN 0.151 nan 8.310 nan 0.000 0.427 17 F N 0.490 120.523 119.950 0.138 0.000 2.788 17 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 17 F C 0.151 176.122 175.800 0.285 0.000 1.229 17 F CA -0.556 57.513 58.000 0.116 0.000 1.446 17 F CB -0.392 38.602 39.000 -0.010 0.000 1.118 17 F HN 0.154 nan 8.300 nan 0.000 0.579 18 F N 1.642 121.723 119.950 0.219 0.000 2.727 18 F HA 0.192 4.719 4.527 -0.000 0.000 0.349 18 F C 1.192 177.059 175.800 0.112 0.000 1.172 18 F CA -0.818 57.279 58.000 0.161 0.000 1.355 18 F CB -1.058 38.024 39.000 0.138 0.000 1.546 18 F HN -0.139 nan 8.300 nan 0.000 0.596 19 G N 1.133 110.062 108.800 0.215 0.000 2.849 19 G HA2 0.317 4.277 3.960 -0.000 0.000 0.174 19 G HA3 0.317 4.277 3.960 -0.000 0.000 0.174 19 G C -1.286 173.653 174.900 0.066 0.000 1.370 19 G CA -0.316 44.855 45.100 0.118 0.000 1.040 19 G HN 0.172 nan 8.290 nan 0.000 0.582 20 P HA 0.172 nan 4.420 nan 0.000 0.236 20 P C 0.703 178.010 177.300 0.011 0.000 1.174 20 P CA 0.139 63.252 63.100 0.021 0.000 0.840 20 P CB 0.819 32.530 31.700 0.019 0.000 0.947 21 R N 0.061 120.569 120.500 0.013 0.000 4.394 21 R HA 0.317 4.657 4.340 -0.000 0.000 0.257 21 R C 1.422 177.742 176.300 0.033 0.000 1.727 21 R CA -0.164 55.945 56.100 0.016 0.000 1.497 21 R CB -0.286 30.019 30.300 0.008 0.000 1.406 21 R HN 0.259 nan 8.270 nan 0.000 0.745 22 M N 0.479 120.084 119.600 0.009 0.000 2.142 22 M HA -0.115 4.365 4.480 -0.000 0.000 0.256 22 M C 2.130 178.398 176.300 -0.052 0.000 1.098 22 M CA 1.627 56.920 55.300 -0.012 0.000 1.151 22 M CB -0.018 32.522 32.600 -0.100 0.000 1.299 22 M HN 0.064 nan 8.290 nan 0.000 0.431 23 K N 0.069 120.408 120.400 -0.102 0.000 2.077 23 K HA -0.348 3.972 4.320 -0.000 0.000 0.213 23 K C 1.983 178.552 176.600 -0.052 0.000 1.051 23 K CA 2.519 58.738 56.287 -0.115 0.000 0.929 23 K CB -0.274 32.184 32.500 -0.069 0.000 0.715 23 K HN 0.349 nan 8.250 nan 0.000 0.451 24 Q N -0.094 119.711 119.800 0.008 0.000 1.985 24 Q HA -0.261 4.079 4.340 -0.000 0.000 0.207 24 Q C 1.962 177.995 176.000 0.055 0.000 0.996 24 Q CA 2.346 58.181 55.803 0.054 0.000 0.851 24 Q CB -0.869 27.905 28.738 0.060 0.000 0.921 24 Q HN 0.530 nan 8.270 nan 0.000 0.418 25 Y N 0.114 120.392 120.300 -0.037 0.000 2.145 25 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 25 Y C 1.954 177.838 175.900 -0.026 0.000 1.145 25 Y CA 1.732 59.818 58.100 -0.024 0.000 1.148 25 Y CB -0.379 38.078 38.460 -0.005 0.000 0.981 25 Y HN 0.203 nan 8.280 nan 0.000 0.507 26 L N 0.168 121.378 121.223 -0.022 0.000 1.965 26 L HA -0.398 3.942 4.340 -0.000 0.000 0.226 26 L C 2.537 179.257 176.870 -0.251 0.000 1.083 26 L CA 2.306 57.051 54.840 -0.159 0.000 0.790 26 L CB -0.708 41.199 42.059 -0.253 0.000 0.898 26 L HN 0.211 nan 8.230 nan 0.000 0.439 27 K N -0.815 119.445 120.400 -0.233 0.000 2.052 27 K HA -0.242 4.078 4.320 -0.000 0.000 0.215 27 K C 1.906 178.316 176.600 -0.317 0.000 1.053 27 K CA 2.351 58.453 56.287 -0.307 0.000 0.934 27 K CB -0.521 31.761 32.500 -0.362 0.000 0.717 27 K HN 0.366 nan 8.250 nan 0.000 0.450 28 T N 1.001 115.394 114.554 -0.269 0.000 2.778 28 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 28 T C 1.775 176.266 174.700 -0.347 0.000 1.050 28 T CA 1.758 63.700 62.100 -0.263 0.000 1.137 28 T CB -0.119 68.590 68.868 -0.266 0.000 0.860 28 T HN 0.151 nan 8.240 nan 0.000 0.468 29 K N 1.084 121.203 120.400 -0.468 0.000 2.021 29 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 29 K C 2.083 178.546 176.600 -0.228 0.000 1.047 29 K CA 0.800 56.865 56.287 -0.370 0.000 0.943 29 K CB -0.878 31.418 32.500 -0.340 0.000 0.725 29 K HN 0.263 nan 8.250 nan 0.000 0.439 30 L N 0.857 121.934 121.223 -0.242 0.000 2.034 30 L HA -0.223 4.117 4.340 -0.000 0.000 0.217 30 L C 1.871 178.623 176.870 -0.196 0.000 1.077 30 L CA 1.834 56.524 54.840 -0.250 0.000 0.769 30 L CB -0.429 41.439 42.059 -0.320 0.000 0.890 30 L HN 0.260 nan 8.230 nan 0.000 0.435 31 L N -0.763 120.352 121.223 -0.180 0.000 2.083 31 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 31 L C 2.528 179.355 176.870 -0.072 0.000 1.083 31 L CA 1.585 56.362 54.840 -0.105 0.000 0.752 31 L CB -0.849 41.146 42.059 -0.106 0.000 0.899 31 L HN 0.398 nan 8.230 nan 0.000 0.433 32 E N 0.382 120.524 120.200 -0.096 0.000 2.072 32 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 32 E C 1.375 177.946 176.600 -0.048 0.000 0.985 32 E CA 0.944 57.307 56.400 -0.062 0.000 0.801 32 E CB -0.006 29.652 29.700 -0.069 0.000 0.750 32 E HN 0.524 nan 8.360 nan 0.000 0.452 33 E N 0.169 120.328 120.200 -0.069 0.000 2.359 33 E HA 0.034 4.384 4.350 -0.000 0.000 0.187 33 E C 0.535 177.103 176.600 -0.053 0.000 1.081 33 E CA -0.208 56.157 56.400 -0.058 0.000 0.929 33 E CB 0.759 30.417 29.700 -0.070 0.000 1.086 33 E HN 0.024 nan 8.360 nan 0.000 0.462 34 V N -0.323 119.573 119.914 -0.031 0.000 3.744 34 V HA -0.057 4.063 4.120 -0.000 0.000 0.183 34 V C -0.020 176.096 176.094 0.038 0.000 1.397 34 V CA -0.189 62.122 62.300 0.018 0.000 1.244 34 V CB 0.560 32.433 31.823 0.083 0.000 1.227 34 V HN 0.110 nan 8.190 nan 0.000 0.569 35 E N 1.737 121.962 120.200 0.042 0.000 2.463 35 E HA 0.323 4.673 4.350 -0.000 0.000 0.248 35 E C 1.042 177.660 176.600 0.029 0.000 1.106 35 E CA 0.998 57.425 56.400 0.046 0.000 0.946 35 E CB -0.047 29.680 29.700 0.044 0.000 0.971 35 E HN 0.725 nan 8.360 nan 0.000 0.478 36 G N 2.876 111.694 108.800 0.031 0.000 2.179 36 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 36 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 36 G C 0.545 175.412 174.900 -0.055 0.000 0.990 36 G CA 0.186 45.290 45.100 0.007 0.000 0.646 36 G HN 0.632 nan 8.290 nan 0.000 0.517 37 S N -1.233 114.439 115.700 -0.047 0.000 2.625 37 S HA 0.679 5.149 4.470 -0.000 0.000 0.258 37 S C 0.459 174.958 174.600 -0.168 0.000 1.256 37 S CA 0.196 58.347 58.200 -0.082 0.000 0.983 37 S CB 1.750 64.930 63.200 -0.035 0.000 1.032 37 S HN 1.836 nan 8.310 nan 0.000 0.572 38 C N -0.612 118.595 119.300 -0.155 0.000 3.283 38 C HA 0.719 5.179 4.460 -0.000 0.000 0.359 38 C C -0.879 174.063 174.990 -0.079 0.000 1.160 38 C CA 0.016 58.906 59.018 -0.213 0.000 1.232 38 C CB 0.676 28.120 27.740 -0.493 0.000 1.571 38 C HN 1.194 nan 8.230 nan 0.000 0.522 39 T N 2.136 116.679 114.554 -0.018 0.000 2.816 39 T HA 0.522 4.872 4.350 -0.000 0.000 0.299 39 T C 0.786 175.472 174.700 -0.023 0.000 1.230 39 T CA 0.095 62.209 62.100 0.023 0.000 1.007 39 T CB 1.389 70.351 68.868 0.156 0.000 1.289 39 T HN 1.070 nan 8.240 nan 0.000 0.508 40 G N -0.178 108.589 108.800 -0.055 0.000 2.492 40 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 40 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 40 G C 1.249 176.036 174.900 -0.188 0.000 1.147 40 G CA 0.387 45.422 45.100 -0.109 0.000 0.809 40 G HN 0.652 nan 8.290 nan 0.000 0.533 41 K N -0.473 119.795 120.400 -0.220 0.000 2.002 41 K HA 0.017 4.337 4.320 -0.000 0.000 0.209 41 K C 1.494 177.641 176.600 -0.755 0.000 1.048 41 K CA 1.311 57.283 56.287 -0.525 0.000 0.930 41 K CB -0.163 31.954 32.500 -0.638 0.000 0.714 41 K HN 0.360 nan 8.250 nan 0.000 0.438 42 F N -0.403 119.501 119.950 -0.077 0.000 2.706 42 F HA 0.318 4.844 4.527 -0.000 0.000 0.308 42 F C 1.037 176.795 175.800 -0.071 0.000 1.095 42 F CA 0.096 58.053 58.000 -0.072 0.000 1.244 42 F CB 0.705 39.685 39.000 -0.033 0.000 1.063 42 F HN 0.254 nan 8.300 nan 0.000 0.582 43 G N 0.193 109.030 108.800 0.061 0.000 2.697 43 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.240 43 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.240 43 G C -0.747 174.239 174.900 0.144 0.000 1.346 43 G CA -0.876 44.251 45.100 0.044 0.000 0.887 43 G HN 0.064 nan 8.290 nan 0.000 0.569 44 Y N 0.134 120.375 120.300 -0.098 0.000 2.804 44 Y HA 0.197 4.747 4.550 -0.000 0.000 0.338 44 Y C 1.598 177.523 175.900 0.041 0.000 1.252 44 Y CA -0.007 58.085 58.100 -0.014 0.000 1.576 44 Y CB 0.057 38.530 38.460 0.020 0.000 1.223 44 Y HN 0.331 nan 8.280 nan 0.000 0.536 45 I N 5.857 126.501 120.570 0.124 0.000 2.395 45 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 45 I C 0.753 176.944 176.117 0.123 0.000 1.023 45 I CA 0.065 61.425 61.300 0.100 0.000 1.350 45 I CB 1.267 39.299 38.000 0.054 0.000 1.409 45 I HN 0.747 nan 8.210 nan 0.000 0.507 46 L N 5.105 126.408 121.223 0.133 0.000 2.614 46 L HA 0.271 4.611 4.340 -0.000 0.000 0.185 46 L C 0.407 177.342 176.870 0.109 0.000 1.098 46 L CA 0.547 55.475 54.840 0.146 0.000 0.852 46 L CB 0.450 42.628 42.059 0.198 0.000 1.213 46 L HN 0.538 nan 8.230 nan 0.000 0.491 47 C N 0.805 120.163 119.300 0.095 0.000 2.551 47 C HA 0.604 5.064 4.460 -0.000 0.000 0.332 47 C C -0.069 174.948 174.990 0.045 0.000 1.139 47 C CA -0.888 58.175 59.018 0.075 0.000 1.328 47 C CB 0.974 28.763 27.740 0.081 0.000 1.903 47 C HN 0.070 nan 8.230 nan 0.000 0.459 48 V N 6.843 126.786 119.914 0.048 0.000 2.811 48 V HA 0.331 4.451 4.120 -0.000 0.000 0.302 48 V C 0.426 176.541 176.094 0.034 0.000 1.063 48 V CA 0.061 62.376 62.300 0.026 0.000 1.088 48 V CB 0.937 32.819 31.823 0.098 0.000 0.982 48 V HN 0.753 nan 8.190 nan 0.000 0.485 49 L N 1.809 123.038 121.223 0.010 0.000 2.304 49 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 49 L C 0.610 177.515 176.870 0.058 0.000 1.010 49 L CA -0.809 54.053 54.840 0.037 0.000 0.813 49 L CB 0.762 42.832 42.059 0.018 0.000 1.315 49 L HN 0.646 nan 8.230 nan 0.000 0.445 50 D N -0.094 120.351 120.400 0.075 0.000 2.708 50 D HA -0.300 4.340 4.640 -0.000 0.000 0.236 50 D C 0.836 177.224 176.300 0.147 0.000 1.146 50 D CA 0.888 54.941 54.000 0.089 0.000 0.662 50 D CB -0.724 40.111 40.800 0.058 0.000 1.059 50 D HN 0.727 nan 8.370 nan 0.000 0.428 51 Y N 0.311 120.623 120.300 0.019 0.000 2.133 51 Y HA -0.366 4.184 4.550 -0.000 0.000 0.279 51 Y C 1.945 177.850 175.900 0.009 0.000 1.209 51 Y CA 2.272 60.382 58.100 0.017 0.000 1.152 51 Y CB 0.076 38.542 38.460 0.009 0.000 0.961 51 Y HN 0.149 nan 8.280 nan 0.000 0.512 52 D N 0.001 120.598 120.400 0.329 0.000 2.149 52 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 52 D C 0.713 177.094 176.300 0.135 0.000 0.990 52 D CA 1.575 55.697 54.000 0.203 0.000 0.839 52 D CB -0.436 40.416 40.800 0.086 0.000 0.948 52 D HN 0.598 nan 8.370 nan 0.000 0.460 53 N N 0.369 119.129 118.700 0.099 0.000 2.320 53 N HA 0.144 4.884 4.740 -0.000 0.000 0.237 53 N C -0.143 175.393 175.510 0.044 0.000 1.129 53 N CA -0.208 52.878 53.050 0.061 0.000 0.854 53 N CB 0.881 39.396 38.487 0.047 0.000 1.083 53 N HN 0.112 nan 8.380 nan 0.000 0.504 54 I N 1.192 121.781 120.570 0.032 0.000 2.578 54 I HA -0.062 4.108 4.170 -0.000 0.000 0.286 54 I C 0.700 176.811 176.117 -0.009 0.000 1.126 54 I CA 0.177 61.476 61.300 -0.001 0.000 1.380 54 I CB 0.008 37.961 38.000 -0.079 0.000 1.408 54 I HN 0.056 nan 8.210 nan 0.000 0.532 55 D N 7.204 127.610 120.400 0.009 0.000 2.390 55 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 55 D C 0.659 176.954 176.300 -0.009 0.000 1.144 55 D CA 0.300 54.305 54.000 0.008 0.000 0.880 55 D CB 1.226 42.042 40.800 0.026 0.000 1.182 55 D HN 0.454 nan 8.370 nan 0.000 0.451 56 I N 1.637 122.200 120.570 -0.012 0.000 3.445 56 I HA -0.000 4.170 4.170 -0.000 0.000 0.288 56 I C 0.654 176.824 176.117 0.089 0.000 1.198 56 I CA -0.077 61.213 61.300 -0.016 0.000 1.417 56 I CB -0.001 37.925 38.000 -0.124 0.000 1.205 56 I HN 0.470 nan 8.210 nan 0.000 0.448 57 Q N 0.900 120.748 119.800 0.080 0.000 0.987 57 Q HA -0.127 4.213 4.340 -0.000 0.000 0.105 57 Q C -0.385 175.724 176.000 0.182 0.000 1.161 57 Q CA 0.248 56.113 55.803 0.102 0.000 0.193 57 Q CB -0.362 28.429 28.738 0.089 0.000 5.423 57 Q HN 0.359 nan 8.270 nan 0.000 0.292 58 R N 0.645 121.218 120.500 0.122 0.000 2.296 58 R HA 0.324 4.664 4.340 -0.000 0.000 0.323 58 R C 0.499 176.814 176.300 0.024 0.000 1.067 58 R CA 0.525 56.697 56.100 0.120 0.000 0.946 58 R CB 0.521 30.848 30.300 0.046 0.000 0.991 58 R HN 0.506 nan 8.270 nan 0.000 0.448 59 G N 2.331 111.044 108.800 -0.146 0.000 2.476 59 G HA2 0.230 4.190 3.960 -0.000 0.000 0.269 59 G HA3 0.230 4.190 3.960 -0.000 0.000 0.269 59 G C -0.460 174.065 174.900 -0.625 0.000 1.195 59 G CA -0.736 43.782 45.100 -0.971 0.000 0.843 59 G HN 0.630 nan 8.290 nan 0.000 0.545 60 R N 0.876 121.108 120.500 -0.445 0.000 2.474 60 R HA 0.535 4.875 4.340 -0.000 0.000 0.295 60 R C -0.407 175.776 176.300 -0.195 0.000 0.980 60 R CA -0.853 55.105 56.100 -0.236 0.000 0.934 60 R CB 1.226 31.442 30.300 -0.140 0.000 1.101 60 R HN 0.337 nan 8.270 nan 0.000 0.469 61 I N 4.503 125.021 120.570 -0.087 0.000 2.471 61 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 61 I C 0.627 176.719 176.117 -0.042 0.000 1.079 61 I CA -0.332 60.959 61.300 -0.015 0.000 1.398 61 I CB 0.542 38.562 38.000 0.034 0.000 1.403 61 I HN 0.490 nan 8.210 nan 0.000 0.530 62 L N 8.550 129.745 121.223 -0.046 0.000 2.474 62 L HA 0.109 4.449 4.340 -0.000 0.000 0.259 62 L C -0.924 175.915 176.870 -0.051 0.000 1.232 62 L CA -1.037 53.771 54.840 -0.054 0.000 0.821 62 L CB 0.011 42.035 42.059 -0.058 0.000 1.108 62 L HN 0.501 nan 8.230 nan 0.000 0.495 63 P HA -0.106 nan 4.420 nan 0.000 0.198 63 P C 1.244 178.514 177.300 -0.050 0.000 1.020 63 P CA 1.071 64.145 63.100 -0.043 0.000 0.835 63 P CB -0.130 31.547 31.700 -0.038 0.000 0.659 64 T N 1.119 115.644 114.554 -0.049 0.000 2.531 64 T HA -0.159 4.191 4.350 -0.000 0.000 0.261 64 T C 0.937 175.596 174.700 -0.069 0.000 1.141 64 T CA 2.119 64.188 62.100 -0.052 0.000 1.176 64 T CB -1.277 67.562 68.868 -0.048 0.000 0.863 64 T HN 0.568 nan 8.240 nan 0.000 0.424 65 D N -0.027 120.320 120.400 -0.087 0.000 2.277 65 D HA 0.291 4.931 4.640 -0.000 0.000 0.250 65 D C 1.181 177.396 176.300 -0.142 0.000 1.032 65 D CA -0.189 53.737 54.000 -0.123 0.000 0.947 65 D CB 1.535 42.245 40.800 -0.150 0.000 1.159 65 D HN 0.301 nan 8.370 nan 0.000 0.460 66 G N 0.730 109.416 108.800 -0.190 0.000 2.776 66 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 66 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 66 G C 0.642 175.403 174.900 -0.231 0.000 1.145 66 G CA -0.096 44.875 45.100 -0.215 0.000 0.791 66 G HN 0.456 nan 8.290 nan 0.000 0.530 67 S N -0.311 115.263 115.700 -0.210 0.000 2.553 67 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 67 S C 0.481 175.131 174.600 0.083 0.000 1.362 67 S CA 0.388 58.538 58.200 -0.085 0.000 1.010 67 S CB 0.976 64.114 63.200 -0.104 0.000 0.865 67 S HN 0.662 nan 8.310 nan 0.000 0.543 68 A N 1.006 123.968 122.820 0.236 0.000 2.401 68 A HA 0.652 4.972 4.320 -0.000 0.000 0.310 68 A C -0.578 176.940 177.584 -0.110 0.000 1.075 68 A CA -0.658 51.406 52.037 0.045 0.000 0.746 68 A CB 1.133 20.154 19.000 0.034 0.000 1.277 68 A HN 0.766 nan 8.150 nan 0.000 0.425 69 E N 1.423 121.451 120.200 -0.286 0.000 2.155 69 E HA 0.582 4.932 4.350 -0.000 0.000 0.264 69 E C -1.828 174.566 176.600 -0.343 0.000 0.886 69 E CA -0.275 56.015 56.400 -0.183 0.000 0.752 69 E CB 0.706 30.343 29.700 -0.105 0.000 1.133 69 E HN 0.463 nan 8.360 nan 0.000 0.414 70 F N 3.032 122.967 119.950 -0.025 0.000 2.458 70 F HA 0.285 4.812 4.527 -0.000 0.000 0.336 70 F C 0.697 176.467 175.800 -0.049 0.000 1.114 70 F CA -1.003 56.973 58.000 -0.040 0.000 0.987 70 F CB 1.329 40.297 39.000 -0.052 0.000 1.130 70 F HN 0.365 nan 8.300 nan 0.000 0.458 71 N N 3.359 122.130 118.700 0.118 0.000 2.767 71 N HA 0.110 4.850 4.740 -0.000 0.000 0.238 71 N C -1.072 174.459 175.510 0.035 0.000 1.083 71 N CA -0.032 53.046 53.050 0.046 0.000 0.964 71 N CB 0.682 39.182 38.487 0.022 0.000 1.252 71 N HN 0.371 nan 8.380 nan 0.000 0.512 72 V N 3.752 123.661 119.914 -0.010 0.000 2.400 72 V HA -0.052 4.068 4.120 -0.000 0.000 0.263 72 V C 0.810 176.855 176.094 -0.081 0.000 1.026 72 V CA -0.123 62.134 62.300 -0.071 0.000 1.077 72 V CB -0.287 31.433 31.823 -0.171 0.000 1.054 72 V HN 0.486 nan 8.190 nan 0.000 0.477 73 K N 7.589 127.989 120.400 0.000 0.000 2.312 73 K HA 0.374 4.694 4.320 -0.000 0.000 0.287 73 K C -0.439 176.249 176.600 0.146 0.000 1.062 73 K CA -0.160 56.167 56.287 0.067 0.000 0.934 73 K CB 0.274 32.808 32.500 0.056 0.000 1.027 73 K HN 0.688 nan 8.250 nan 0.000 0.478 74 Y N 0.935 121.205 120.300 -0.050 0.000 2.876 74 Y HA 0.662 5.212 4.550 -0.000 0.000 0.317 74 Y C -1.064 174.811 175.900 -0.042 0.000 1.369 74 Y CA -1.780 56.288 58.100 -0.053 0.000 1.101 74 Y CB 1.305 39.718 38.460 -0.078 0.000 1.346 74 Y HN 0.483 nan 8.280 nan 0.000 0.505 75 R N 1.607 121.945 120.500 -0.269 0.000 2.680 75 R HA 0.821 5.161 4.340 -0.000 0.000 0.269 75 R C -2.164 173.881 176.300 -0.425 0.000 1.026 75 R CA -0.352 55.526 56.100 -0.369 0.000 0.889 75 R CB 2.369 32.595 30.300 -0.123 0.000 1.241 75 R HN 1.234 nan 8.270 nan 0.000 0.463 76 A N 1.887 124.503 122.820 -0.341 0.000 2.540 76 A HA 0.498 4.818 4.320 -0.000 0.000 0.291 76 A C -1.616 175.935 177.584 -0.055 0.000 1.083 76 A CA -0.618 51.300 52.037 -0.199 0.000 0.650 76 A CB 1.429 20.262 19.000 -0.278 0.000 1.292 76 A HN 0.346 nan 8.150 nan 0.000 0.435 77 V N 0.762 120.691 119.914 0.026 0.000 2.607 77 V HA 0.585 4.705 4.120 -0.000 0.000 0.289 77 V C 0.085 176.267 176.094 0.146 0.000 1.053 77 V CA 0.195 62.568 62.300 0.123 0.000 0.996 77 V CB 0.987 32.908 31.823 0.164 0.000 0.995 77 V HN 1.406 nan 8.190 nan 0.000 0.476 78 V N 2.045 122.083 119.914 0.207 0.000 3.147 78 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 78 V C -1.309 174.906 176.094 0.202 0.000 1.209 78 V CA -0.923 61.499 62.300 0.203 0.000 1.023 78 V CB 2.164 34.105 31.823 0.197 0.000 1.059 78 V HN 0.644 nan 8.190 nan 0.000 0.435 79 F N 2.179 122.073 119.950 -0.094 0.000 2.539 79 F HA 0.766 5.293 4.527 -0.000 0.000 0.328 79 F C -0.584 175.155 175.800 -0.101 0.000 1.148 79 F CA -1.110 56.689 58.000 -0.336 0.000 0.940 79 F CB 1.655 40.150 39.000 -0.843 0.000 1.194 79 F HN 0.800 nan 8.300 nan 0.000 0.438 80 K N 9.365 129.592 120.400 -0.289 0.000 2.604 80 K HA 0.476 4.796 4.320 -0.000 0.000 0.247 80 K C -3.000 173.305 176.600 -0.492 0.000 0.956 80 K CA -2.054 53.940 56.287 -0.488 0.000 0.896 80 K CB 1.871 34.193 32.500 -0.296 0.000 1.131 80 K HN 0.340 nan 8.250 nan 0.000 0.440 81 P HA 0.179 nan 4.420 nan 0.000 0.274 81 P C -0.860 176.242 177.300 -0.330 0.000 1.260 81 P CA -0.130 62.822 63.100 -0.246 0.000 0.793 81 P CB 0.563 32.100 31.700 -0.272 0.000 1.048 82 F N -2.361 117.593 119.950 0.007 0.000 2.685 82 F HA 0.382 4.909 4.527 -0.000 0.000 0.315 82 F C 0.529 176.342 175.800 0.021 0.000 1.126 82 F CA -0.985 57.024 58.000 0.015 0.000 0.950 82 F CB 1.242 40.272 39.000 0.048 0.000 1.360 82 F HN 0.032 nan 8.300 nan 0.000 0.469 83 K N 0.277 120.816 120.400 0.231 0.000 2.326 83 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 83 K C 0.798 177.476 176.600 0.131 0.000 1.018 83 K CA 0.566 56.932 56.287 0.132 0.000 0.962 83 K CB 0.405 32.962 32.500 0.094 0.000 0.953 83 K HN 0.905 nan 8.250 nan 0.000 0.475 84 G N 1.319 110.174 108.800 0.093 0.000 2.189 84 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 84 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 84 G C 0.031 174.979 174.900 0.080 0.000 0.975 84 G CA 0.331 45.475 45.100 0.073 0.000 0.644 84 G HN 0.692 nan 8.290 nan 0.000 0.537 85 E N 0.519 120.792 120.200 0.121 0.000 2.290 85 E HA 0.405 4.755 4.350 -0.000 0.000 0.277 85 E C 0.088 176.753 176.600 0.109 0.000 1.035 85 E CA -0.495 55.981 56.400 0.127 0.000 0.873 85 E CB 0.824 30.656 29.700 0.220 0.000 1.029 85 E HN 0.099 nan 8.360 nan 0.000 0.419 86 V N 6.032 125.994 119.914 0.080 0.000 2.385 86 V HA 0.192 4.312 4.120 -0.000 0.000 0.269 86 V C 0.068 176.207 176.094 0.076 0.000 1.043 86 V CA -0.360 61.983 62.300 0.070 0.000 0.906 86 V CB 0.813 32.665 31.823 0.048 0.000 0.995 86 V HN 0.494 nan 8.190 nan 0.000 0.467 87 V N 2.004 121.968 119.914 0.084 0.000 2.760 87 V HA 0.841 4.961 4.120 -0.000 0.000 0.309 87 V C -1.244 174.887 176.094 0.061 0.000 1.077 87 V CA -0.976 61.371 62.300 0.078 0.000 0.910 87 V CB 2.341 34.233 31.823 0.115 0.000 1.008 87 V HN 0.790 nan 8.190 nan 0.000 0.424 88 D N 2.318 122.741 120.400 0.038 0.000 2.362 88 D HA 0.860 5.500 4.640 -0.000 0.000 0.247 88 D C 0.207 176.516 176.300 0.015 0.000 1.050 88 D CA -0.179 53.837 54.000 0.027 0.000 0.839 88 D CB 1.815 42.624 40.800 0.014 0.000 1.283 88 D HN 1.081 nan 8.370 nan 0.000 0.477 89 G N -0.222 108.588 108.800 0.017 0.000 2.782 89 G HA2 0.564 4.524 3.960 -0.000 0.000 0.304 89 G HA3 0.564 4.524 3.960 -0.000 0.000 0.304 89 G C -1.103 173.798 174.900 0.001 0.000 1.315 89 G CA -0.866 44.240 45.100 0.010 0.000 0.791 89 G HN 0.408 nan 8.290 nan 0.000 0.519 90 T N 0.633 115.190 114.554 0.005 0.000 2.837 90 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 90 T C 0.523 175.228 174.700 0.009 0.000 0.984 90 T CA -0.234 61.863 62.100 -0.005 0.000 1.049 90 T CB 1.595 70.463 68.868 -0.001 0.000 0.947 90 T HN 0.405 nan 8.240 nan 0.000 0.472 91 V N 3.943 123.843 119.914 -0.023 0.000 2.843 91 V HA 0.114 4.234 4.120 -0.000 0.000 0.305 91 V C 0.934 177.053 176.094 0.042 0.000 1.065 91 V CA 0.183 62.480 62.300 -0.005 0.000 1.116 91 V CB 0.896 32.660 31.823 -0.098 0.000 0.968 91 V HN 0.787 nan 8.190 nan 0.000 0.487 92 V N 2.153 122.121 119.914 0.090 0.000 4.566 92 V HA 0.184 4.304 4.120 -0.000 0.000 0.178 92 V C 0.877 177.032 176.094 0.101 0.000 1.015 92 V CA 0.680 63.032 62.300 0.086 0.000 1.443 92 V CB 0.543 32.422 31.823 0.094 0.000 2.066 92 V HN 0.914 nan 8.190 nan 0.000 0.437 93 S N -0.139 115.632 115.700 0.118 0.000 2.634 93 S HA 0.463 4.933 4.470 -0.000 0.000 0.261 93 S C -0.373 174.342 174.600 0.191 0.000 1.271 93 S CA -0.214 58.059 58.200 0.122 0.000 0.985 93 S CB 1.330 64.576 63.200 0.077 0.000 0.968 93 S HN 0.848 nan 8.310 nan 0.000 0.568 94 C N 1.761 121.182 119.300 0.201 0.000 3.018 94 C HA 0.645 5.105 4.460 -0.000 0.000 0.413 94 C C -0.054 175.107 174.990 0.284 0.000 1.015 94 C CA 0.188 59.387 59.018 0.302 0.000 1.233 94 C CB 0.110 28.064 27.740 0.357 0.000 1.630 94 C HN 1.268 nan 8.230 nan 0.000 0.532 95 S N 3.989 119.832 115.700 0.238 0.000 2.855 95 S HA 0.483 4.953 4.470 -0.000 0.000 0.308 95 S C 0.838 175.320 174.600 -0.198 0.000 1.077 95 S CA 0.148 58.413 58.200 0.108 0.000 0.896 95 S CB 1.058 64.285 63.200 0.045 0.000 1.339 95 S HN 0.975 nan 8.310 nan 0.000 0.602 96 Q N -0.356 119.176 119.800 -0.447 0.000 2.432 96 Q HA 0.062 4.402 4.340 -0.000 0.000 0.205 96 Q C 0.833 176.332 176.000 -0.835 0.000 0.945 96 Q CA 0.943 56.125 55.803 -1.036 0.000 0.924 96 Q CB -0.426 28.008 28.738 -0.507 0.000 1.016 96 Q HN 0.788 nan 8.270 nan 0.000 0.503 97 H N -0.124 118.830 119.070 -0.192 0.000 2.648 97 H HA 0.433 4.989 4.556 -0.000 0.000 0.265 97 H C 0.748 176.022 175.328 -0.090 0.000 0.961 97 H CA 0.953 56.941 56.048 -0.100 0.000 1.185 97 H CB 1.413 31.196 29.762 0.034 0.000 1.449 97 H HN 0.414 nan 8.280 nan 0.000 0.523 98 G N 0.730 109.576 108.800 0.077 0.000 2.368 98 G HA2 0.180 4.140 3.960 -0.000 0.000 0.302 98 G HA3 0.180 4.140 3.960 -0.000 0.000 0.302 98 G C -1.573 173.379 174.900 0.086 0.000 1.329 98 G CA -0.747 44.245 45.100 -0.181 0.000 0.935 98 G HN 0.120 nan 8.290 nan 0.000 0.590 99 F N -0.728 119.227 119.950 0.009 0.000 2.507 99 F HA 0.891 5.418 4.527 -0.000 0.000 0.327 99 F C -0.041 175.942 175.800 0.304 0.000 1.068 99 F CA -1.713 56.351 58.000 0.107 0.000 0.965 99 F CB 2.054 41.002 39.000 -0.087 0.000 1.192 99 F HN 0.588 nan 8.300 nan 0.000 0.476 100 E N 1.999 122.505 120.200 0.510 0.000 2.092 100 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 100 E C -1.633 175.169 176.600 0.336 0.000 0.919 100 E CA -0.722 55.937 56.400 0.431 0.000 0.760 100 E CB 1.523 31.345 29.700 0.203 0.000 1.106 100 E HN 0.667 nan 8.360 nan 0.000 0.408 101 V N 4.545 124.660 119.914 0.335 0.000 2.509 101 V HA 0.180 4.300 4.120 -0.000 0.000 0.284 101 V C 0.005 176.193 176.094 0.158 0.000 1.047 101 V CA -0.467 61.959 62.300 0.211 0.000 0.952 101 V CB 1.484 33.425 31.823 0.195 0.000 0.988 101 V HN 0.724 nan 8.190 nan 0.000 0.469 102 Q N 3.319 123.183 119.800 0.107 0.000 2.290 102 Q HA 0.605 4.945 4.340 -0.000 0.000 0.259 102 Q C -1.507 174.528 176.000 0.059 0.000 0.941 102 Q CA -0.416 55.439 55.803 0.086 0.000 0.912 102 Q CB 1.754 30.535 28.738 0.072 0.000 1.244 102 Q HN 0.617 nan 8.270 nan 0.000 0.441 103 V N 4.676 124.624 119.914 0.058 0.000 2.380 103 V HA 0.679 4.799 4.120 -0.000 0.000 0.286 103 V C 0.541 176.614 176.094 -0.035 0.000 1.015 103 V CA 0.115 62.429 62.300 0.023 0.000 0.834 103 V CB 0.452 32.312 31.823 0.062 0.000 1.009 103 V HN 1.088 nan 8.190 nan 0.000 0.428 104 G N 7.257 116.013 108.800 -0.075 0.000 2.645 104 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.246 104 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.246 104 G C -1.100 173.786 174.900 -0.024 0.000 1.322 104 G CA 0.064 45.088 45.100 -0.128 0.000 0.898 104 G HN 0.579 nan 8.290 nan 0.000 0.573 105 P HA -0.052 nan 4.420 nan 0.000 0.228 105 P C 1.099 178.404 177.300 0.008 0.000 1.151 105 P CA 1.565 64.725 63.100 0.100 0.000 0.770 105 P CB 0.111 31.974 31.700 0.271 0.000 0.786 106 M N 0.059 119.601 119.600 -0.096 0.000 2.371 106 M HA 0.303 4.783 4.480 -0.000 0.000 0.301 106 M C -0.489 175.802 176.300 -0.015 0.000 1.173 106 M CA -0.271 54.932 55.300 -0.161 0.000 1.020 106 M CB 1.355 33.851 32.600 -0.173 0.000 1.490 106 M HN -0.360 nan 8.290 nan 0.000 0.485 107 K N 2.615 122.997 120.400 -0.030 0.000 2.559 107 K HA 0.432 4.752 4.320 -0.000 0.000 0.249 107 K C -1.635 175.096 176.600 0.219 0.000 0.958 107 K CA -0.586 55.770 56.287 0.115 0.000 0.901 107 K CB 1.866 34.484 32.500 0.197 0.000 1.124 107 K HN 0.493 nan 8.250 nan 0.000 0.437 108 V N 3.947 123.979 119.914 0.198 0.000 2.465 108 V HA 0.339 4.459 4.120 -0.000 0.000 0.279 108 V C -0.319 175.938 176.094 0.272 0.000 1.045 108 V CA -0.706 61.719 62.300 0.209 0.000 0.938 108 V CB 0.516 32.430 31.823 0.151 0.000 0.986 108 V HN 0.511 nan 8.190 nan 0.000 0.467 109 F N 5.419 125.402 119.950 0.055 0.000 2.469 109 F HA 0.743 5.270 4.527 -0.000 0.000 0.332 109 F C -0.397 175.335 175.800 -0.113 0.000 1.103 109 F CA -1.123 56.865 58.000 -0.021 0.000 0.979 109 F CB 1.759 40.731 39.000 -0.046 0.000 1.137 109 F HN 0.241 nan 8.300 nan 0.000 0.463 110 V N 4.968 124.323 119.914 -0.931 0.000 2.409 110 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 110 V C -0.060 175.118 176.094 -1.526 0.000 1.020 110 V CA -0.704 60.953 62.300 -1.071 0.000 0.848 110 V CB 1.365 32.648 31.823 -0.900 0.000 0.990 110 V HN 0.877 nan 8.190 nan 0.000 0.430 111 T N 4.059 117.928 114.554 -1.142 0.000 2.904 111 T HA 0.204 4.554 4.350 -0.000 0.000 0.290 111 T C 1.314 175.619 174.700 -0.659 0.000 1.018 111 T CA -0.514 61.062 62.100 -0.872 0.000 1.075 111 T CB 1.337 69.860 68.868 -0.574 0.000 0.986 111 T HN 0.645 nan 8.240 nan 0.000 0.523 112 K N 0.846 120.890 120.400 -0.593 0.000 2.015 112 K HA -0.152 4.168 4.320 -0.000 0.000 0.216 112 K C 0.724 177.161 176.600 -0.272 0.000 1.052 112 K CA 1.366 57.438 56.287 -0.359 0.000 0.937 112 K CB -0.258 32.065 32.500 -0.296 0.000 0.719 112 K HN 0.646 nan 8.250 nan 0.000 0.446 113 H N 0.593 119.614 119.070 -0.081 0.000 3.356 113 H HA 0.161 4.717 4.556 -0.000 0.000 0.260 113 H C 0.308 175.572 175.328 -0.106 0.000 1.570 113 H CA 0.394 56.403 56.048 -0.065 0.000 1.547 113 H CB 0.050 29.786 29.762 -0.044 0.000 1.774 113 H HN 0.109 nan 8.280 nan 0.000 0.542 114 L N 1.012 122.196 121.223 -0.066 0.000 5.779 114 L HA 0.040 4.380 4.340 -0.000 0.000 0.585 114 L C -0.410 176.404 176.870 -0.094 0.000 0.604 114 L CA 0.274 55.053 54.840 -0.103 0.000 2.463 114 L CB 0.067 42.000 42.059 -0.210 0.000 1.850 114 L HN 0.530 nan 8.230 nan 0.000 0.564 115 M N -1.473 118.087 119.600 -0.067 0.000 2.631 115 M HA 0.793 5.273 4.480 -0.000 0.000 0.288 115 M C -2.687 173.630 176.300 0.029 0.000 1.260 115 M CA -1.735 53.555 55.300 -0.016 0.000 0.842 115 M CB 1.851 34.438 32.600 -0.022 0.000 1.743 115 M HN -0.227 nan 8.290 nan 0.000 0.461 116 P HA 0.018 nan 4.420 nan 0.000 0.266 116 P C -0.705 176.641 177.300 0.077 0.000 1.195 116 P CA 0.252 63.384 63.100 0.054 0.000 0.768 116 P CB 0.589 32.319 31.700 0.050 0.000 0.838 117 Q N 2.300 122.143 119.800 0.071 0.000 2.119 117 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 117 Q C 1.530 177.583 176.000 0.088 0.000 0.972 117 Q CA 1.911 57.765 55.803 0.086 0.000 0.847 117 Q CB -1.201 27.579 28.738 0.069 0.000 0.903 117 Q HN 0.571 nan 8.270 nan 0.000 0.433 118 D N 0.572 121.014 120.400 0.070 0.000 2.311 118 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 118 D C 0.179 176.531 176.300 0.086 0.000 0.972 118 D CA 0.357 54.395 54.000 0.064 0.000 0.887 118 D CB -0.114 40.714 40.800 0.047 0.000 0.915 118 D HN 0.247 nan 8.370 nan 0.000 0.497 119 L N 2.933 124.227 121.223 0.117 0.000 2.401 119 L HA 0.127 4.467 4.340 -0.000 0.000 0.283 119 L C 1.019 178.020 176.870 0.218 0.000 1.151 119 L CA -0.240 54.702 54.840 0.170 0.000 0.942 119 L CB -0.023 42.155 42.059 0.199 0.000 1.283 119 L HN 0.023 nan 8.230 nan 0.000 0.442 120 T N 1.276 115.924 114.554 0.157 0.000 4.483 120 T HA 0.057 4.407 4.350 -0.000 0.000 0.446 120 T C 0.002 174.785 174.700 0.139 0.000 1.072 120 T CA 0.296 62.471 62.100 0.125 0.000 1.041 120 T CB 0.016 68.911 68.868 0.046 0.000 1.422 120 T HN 0.476 nan 8.240 nan 0.000 0.476 121 F N 1.420 121.236 119.950 -0.223 0.000 3.395 121 F HA 0.390 4.917 4.527 -0.000 0.000 0.382 121 F C -1.056 174.536 175.800 -0.348 0.000 1.264 121 F CA -1.508 56.129 58.000 -0.605 0.000 1.277 121 F CB 0.100 38.620 39.000 -0.800 0.000 1.780 121 F HN 0.629 nan 8.300 nan 0.000 0.691 122 N N 3.845 122.187 118.700 -0.597 0.000 2.447 122 N HA 0.414 5.154 4.740 -0.000 0.000 0.263 122 N C 0.634 175.619 175.510 -0.874 0.000 1.226 122 N CA 0.998 53.718 53.050 -0.549 0.000 0.906 122 N CB 1.720 40.063 38.487 -0.241 0.000 1.060 122 N HN 0.751 nan 8.380 nan 0.000 0.468 123 A N 3.469 125.871 122.820 -0.696 0.000 1.864 123 A HA 0.190 4.510 4.320 -0.000 0.000 0.213 123 A C 1.422 178.841 177.584 -0.275 0.000 1.266 123 A CA 0.949 52.649 52.037 -0.562 0.000 0.612 123 A CB -1.053 17.724 19.000 -0.373 0.000 0.940 123 A HN 0.652 nan 8.150 nan 0.000 0.463 124 G N 1.427 110.113 108.800 -0.191 0.000 3.325 124 G HA2 0.331 4.291 3.960 -0.000 0.000 0.242 124 G HA3 0.331 4.291 3.960 -0.000 0.000 0.242 124 G C 0.287 175.131 174.900 -0.092 0.000 1.120 124 G CA 0.522 45.556 45.100 -0.110 0.000 1.778 124 G HN 0.604 nan 8.290 nan 0.000 0.610 125 S N -0.357 115.282 115.700 -0.102 0.000 2.499 125 S HA 0.378 4.848 4.470 -0.000 0.000 0.279 125 S C -0.194 174.397 174.600 -0.016 0.000 1.219 125 S CA -0.980 57.185 58.200 -0.058 0.000 1.062 125 S CB 1.613 64.776 63.200 -0.061 0.000 0.978 125 S HN 0.356 nan 8.310 nan 0.000 0.489 126 N N 3.542 122.238 118.700 -0.006 0.000 2.682 126 N HA 0.333 5.073 4.740 -0.000 0.000 0.252 126 N C -2.379 173.139 175.510 0.014 0.000 1.081 126 N CA -1.056 51.998 53.050 0.007 0.000 0.844 126 N CB 1.252 39.740 38.487 0.001 0.000 1.167 126 N HN 0.614 nan 8.380 nan 0.000 0.523 127 P HA 0.380 nan 4.420 nan 0.000 0.276 127 P C -2.891 174.444 177.300 0.058 0.000 1.261 127 P CA -1.360 61.765 63.100 0.042 0.000 0.800 127 P CB 0.077 31.807 31.700 0.049 0.000 1.066 128 P HA -0.002 nan 4.420 nan 0.000 0.263 128 P C -0.050 177.366 177.300 0.192 0.000 1.175 128 P CA 0.792 63.972 63.100 0.134 0.000 0.761 128 P CB 0.212 32.033 31.700 0.201 0.000 0.794 129 S N 2.104 117.911 115.700 0.178 0.000 2.794 129 S HA 0.727 5.197 4.470 -0.000 0.000 0.299 129 S C -1.656 173.156 174.600 0.354 0.000 1.179 129 S CA -0.628 57.729 58.200 0.263 0.000 0.838 129 S CB 1.141 64.414 63.200 0.121 0.000 1.206 129 S HN 0.236 nan 8.310 nan 0.000 0.523 130 Y N 0.324 120.738 120.300 0.190 0.000 2.433 130 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 130 Y C -0.004 175.966 175.900 0.118 0.000 1.026 130 Y CA -0.534 57.704 58.100 0.229 0.000 1.037 130 Y CB 2.276 40.916 38.460 0.300 0.000 1.245 130 Y HN 0.773 nan 8.280 nan 0.000 0.443 131 Q N 0.822 120.740 119.800 0.196 0.000 2.486 131 Q HA 0.890 5.230 4.340 -0.000 0.000 0.274 131 Q C -0.967 175.102 176.000 0.115 0.000 1.076 131 Q CA -1.204 54.671 55.803 0.119 0.000 0.872 131 Q CB 2.749 31.518 28.738 0.052 0.000 1.383 131 Q HN 0.579 nan 8.270 nan 0.000 0.478 132 S N -1.704 114.040 115.700 0.074 0.000 2.655 132 S HA 0.217 4.687 4.470 -0.000 0.000 0.266 132 S C 0.122 174.745 174.600 0.038 0.000 1.149 132 S CA -0.278 57.959 58.200 0.062 0.000 0.818 132 S CB 1.007 64.247 63.200 0.067 0.000 1.130 132 S HN 0.583 nan 8.310 nan 0.000 0.476 133 S N 1.436 117.154 115.700 0.029 0.000 2.380 133 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 133 S C 0.860 175.470 174.600 0.015 0.000 1.050 133 S CA 2.172 60.383 58.200 0.018 0.000 1.100 133 S CB -0.486 62.722 63.200 0.014 0.000 0.984 133 S HN 0.754 nan 8.310 nan 0.000 0.434 134 E N 0.389 120.598 120.200 0.015 0.000 3.385 134 E HA 0.358 4.708 4.350 -0.000 0.000 0.206 134 E C -1.387 175.221 176.600 0.013 0.000 0.997 134 E CA -0.443 55.964 56.400 0.011 0.000 1.278 134 E CB 0.338 30.041 29.700 0.004 0.000 1.165 134 E HN 0.162 nan 8.360 nan 0.000 0.452 135 D N 0.747 121.160 120.400 0.023 0.000 2.947 135 D HA 0.324 4.964 4.640 -0.000 0.000 0.224 135 D C -1.163 175.161 176.300 0.039 0.000 1.230 135 D CA -0.609 53.407 54.000 0.026 0.000 0.871 135 D CB 2.777 43.595 40.800 0.031 0.000 1.671 135 D HN -0.014 nan 8.370 nan 0.000 0.507 136 V N 2.715 122.646 119.914 0.029 0.000 2.612 136 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 136 V C -0.333 175.773 176.094 0.020 0.000 1.059 136 V CA -0.618 61.706 62.300 0.041 0.000 0.886 136 V CB 1.840 33.680 31.823 0.028 0.000 1.007 136 V HN 0.390 nan 8.190 nan 0.000 0.426 137 I N 3.672 124.268 120.570 0.043 0.000 2.530 137 I HA 0.919 5.089 4.170 -0.000 0.000 0.297 137 I C 0.275 176.404 176.117 0.019 0.000 1.011 137 I CA -0.159 61.116 61.300 -0.042 0.000 1.107 137 I CB 2.251 40.142 38.000 -0.182 0.000 1.285 137 I HN 0.620 nan 8.210 nan 0.000 0.436 138 T N 2.437 116.971 114.554 -0.033 0.000 2.651 138 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 138 T C 1.082 175.784 174.700 0.003 0.000 1.447 138 T CA -0.671 61.449 62.100 0.033 0.000 1.056 138 T CB 0.049 68.953 68.868 0.061 0.000 1.904 138 T HN 0.438 nan 8.240 nan 0.000 0.437 139 I N 1.594 122.182 120.570 0.031 0.000 3.365 139 I HA -0.369 3.801 4.170 -0.000 0.000 0.169 139 I C 2.532 178.650 176.117 0.001 0.000 0.827 139 I CA 1.690 63.006 61.300 0.026 0.000 1.122 139 I CB -0.513 37.503 38.000 0.025 0.000 0.863 139 I HN 0.559 nan 8.210 nan 0.000 0.331 140 K N 1.252 121.649 120.400 -0.005 0.000 1.965 140 K HA -0.048 4.272 4.320 -0.000 0.000 0.214 140 K C 0.866 177.441 176.600 -0.041 0.000 1.042 140 K CA 1.260 57.538 56.287 -0.015 0.000 0.950 140 K CB -1.309 31.185 32.500 -0.011 0.000 0.733 140 K HN 0.641 nan 8.250 nan 0.000 0.441 141 S N 2.519 118.191 115.700 -0.047 0.000 4.452 141 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 141 S C -0.015 174.530 174.600 -0.092 0.000 0.446 141 S CA 0.257 58.413 58.200 -0.073 0.000 1.280 141 S CB -1.150 61.990 63.200 -0.100 0.000 2.127 141 S HN 0.223 nan 8.310 nan 0.000 0.316 142 R N 2.078 122.540 120.500 -0.064 0.000 2.590 142 R HA 0.527 4.867 4.340 -0.000 0.000 0.274 142 R C 0.469 176.727 176.300 -0.071 0.000 1.061 142 R CA 0.099 56.165 56.100 -0.056 0.000 1.081 142 R CB 0.327 30.606 30.300 -0.035 0.000 0.984 142 R HN 0.642 nan 8.270 nan 0.000 0.448 143 I N 1.240 121.772 120.570 -0.063 0.000 2.934 143 I HA 0.403 4.573 4.170 -0.000 0.000 0.306 143 I C -0.216 175.898 176.117 -0.004 0.000 1.110 143 I CA -1.133 60.135 61.300 -0.054 0.000 1.019 143 I CB 2.467 40.409 38.000 -0.097 0.000 1.227 143 I HN 0.454 nan 8.210 nan 0.000 0.434 144 R N 3.742 124.251 120.500 0.015 0.000 2.360 144 R HA 0.711 5.051 4.340 -0.000 0.000 0.318 144 R C -1.883 174.450 176.300 0.056 0.000 0.950 144 R CA -0.351 55.770 56.100 0.036 0.000 0.837 144 R CB 1.384 31.706 30.300 0.037 0.000 1.165 144 R HN 0.476 nan 8.270 nan 0.000 0.458 145 V N 3.305 123.260 119.914 0.067 0.000 2.994 145 V HA 0.448 4.568 4.120 -0.000 0.000 0.318 145 V C -0.415 175.721 176.094 0.070 0.000 1.085 145 V CA -0.987 61.359 62.300 0.077 0.000 0.998 145 V CB 1.953 33.833 31.823 0.094 0.000 1.063 145 V HN 0.685 nan 8.190 nan 0.000 0.447 146 K N 2.436 122.873 120.400 0.061 0.000 2.449 146 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 146 K C -0.798 175.835 176.600 0.055 0.000 0.989 146 K CA -0.572 55.750 56.287 0.059 0.000 0.916 146 K CB 0.717 33.247 32.500 0.049 0.000 1.136 146 K HN 0.658 nan 8.250 nan 0.000 0.439 147 I N 5.316 125.930 120.570 0.074 0.000 2.705 147 I HA -0.087 4.083 4.170 -0.000 0.000 0.291 147 I C 1.331 177.483 176.117 0.059 0.000 1.146 147 I CA -0.039 61.305 61.300 0.073 0.000 1.383 147 I CB 0.343 38.403 38.000 0.099 0.000 1.454 147 I HN 0.646 nan 8.210 nan 0.000 0.581 148 E N 4.566 124.788 120.200 0.036 0.000 2.072 148 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 148 E C 1.011 177.629 176.600 0.030 0.000 0.985 148 E CA 0.607 57.023 56.400 0.026 0.000 0.801 148 E CB 0.202 29.903 29.700 0.003 0.000 0.750 148 E HN 0.803 nan 8.360 nan 0.000 0.452 149 G N -0.833 107.985 108.800 0.030 0.000 2.698 149 G HA2 0.425 4.384 3.960 -0.000 0.000 0.293 149 G HA3 0.425 4.384 3.960 -0.000 0.000 0.293 149 G C -1.092 173.822 174.900 0.024 0.000 1.437 149 G CA -0.624 44.491 45.100 0.025 0.000 0.852 149 G HN 0.098 nan 8.290 nan 0.000 0.499 150 C N -0.018 119.285 119.300 0.005 0.000 2.470 150 C HA 0.781 5.241 4.460 -0.000 0.000 0.341 150 C C 0.188 175.179 174.990 0.001 0.000 1.190 150 C CA -0.517 58.495 59.018 -0.010 0.000 1.904 150 C CB 0.754 28.451 27.740 -0.073 0.000 2.354 150 C HN 0.599 nan 8.230 nan 0.000 0.509 151 I N 1.988 122.572 120.570 0.023 0.000 2.867 151 I HA 0.101 4.271 4.170 -0.000 0.000 0.282 151 I C 0.298 176.439 176.117 0.039 0.000 1.437 151 I CA 0.185 61.505 61.300 0.033 0.000 0.918 151 I CB 0.473 38.509 38.000 0.059 0.000 1.612 151 I HN 0.732 nan 8.210 nan 0.000 0.592 152 S N 2.577 118.275 115.700 -0.004 0.000 2.737 152 S HA 0.032 4.502 4.470 -0.000 0.000 0.315 152 S C -0.232 174.378 174.600 0.017 0.000 1.236 152 S CA -0.027 58.168 58.200 -0.008 0.000 1.093 152 S CB 0.794 63.966 63.200 -0.046 0.000 0.832 152 S HN 0.685 nan 8.310 nan 0.000 0.507 153 Q N 2.419 122.242 119.800 0.039 0.000 2.378 153 Q HA 0.518 4.858 4.340 -0.000 0.000 0.276 153 Q C 1.054 177.061 176.000 0.011 0.000 1.083 153 Q CA -0.998 54.833 55.803 0.045 0.000 0.856 153 Q CB 1.398 30.205 28.738 0.115 0.000 1.383 153 Q HN 0.423 nan 8.270 nan 0.000 0.458 154 V N 0.897 120.817 119.914 0.010 0.000 2.351 154 V HA -0.417 3.703 4.120 -0.000 0.000 0.243 154 V C 0.899 176.969 176.094 -0.039 0.000 1.046 154 V CA 2.620 64.914 62.300 -0.009 0.000 1.107 154 V CB -1.195 30.627 31.823 -0.002 0.000 0.842 154 V HN 0.951 nan 8.190 nan 0.000 0.482 155 S N -1.564 114.099 115.700 -0.063 0.000 2.612 155 S HA 0.526 4.996 4.470 -0.000 0.000 0.203 155 S C -0.306 174.162 174.600 -0.219 0.000 0.965 155 S CA 0.213 58.325 58.200 -0.147 0.000 1.157 155 S CB 0.795 63.916 63.200 -0.132 0.000 1.526 155 S HN 1.426 nan 8.310 nan 0.000 0.423 156 S N 0.373 116.001 115.700 -0.120 0.000 2.612 156 S HA 0.303 4.773 4.470 -0.000 0.000 0.167 156 S C -0.425 174.240 174.600 0.109 0.000 0.961 156 S CA -0.682 57.522 58.200 0.006 0.000 1.085 156 S CB -0.919 62.288 63.200 0.013 0.000 1.477 156 S HN 0.520 nan 8.310 nan 0.000 0.413 157 I N 4.844 125.591 120.570 0.295 0.000 2.907 157 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 157 I C 1.056 177.159 176.117 -0.023 0.000 1.189 157 I CA 0.682 62.045 61.300 0.106 0.000 1.376 157 I CB -0.107 37.915 38.000 0.037 0.000 1.420 157 I HN 0.639 nan 8.210 nan 0.000 0.544 158 H N 5.174 124.269 119.070 0.042 0.000 2.500 158 H HA 0.835 5.391 4.556 -0.000 0.000 0.351 158 H C -0.156 175.180 175.328 0.012 0.000 1.281 158 H CA -0.474 55.594 56.048 0.035 0.000 1.368 158 H CB 1.972 31.759 29.762 0.042 0.000 1.616 158 H HN 0.673 nan 8.280 nan 0.000 0.591 159 A N 0.906 123.875 122.820 0.249 0.000 2.586 159 A HA 0.509 4.829 4.320 -0.000 0.000 0.291 159 A C -1.494 176.181 177.584 0.151 0.000 1.062 159 A CA -0.566 51.553 52.037 0.137 0.000 0.666 159 A CB 1.011 20.055 19.000 0.074 0.000 1.281 159 A HN 0.473 nan 8.150 nan 0.000 0.421 160 I N 0.209 120.830 120.570 0.086 0.000 2.689 160 I HA 0.729 4.899 4.170 -0.000 0.000 0.299 160 I C 0.494 176.609 176.117 -0.003 0.000 1.059 160 I CA -0.637 60.685 61.300 0.037 0.000 1.055 160 I CB 2.559 40.559 38.000 0.001 0.000 1.243 160 I HN 0.969 nan 8.210 nan 0.000 0.425 161 G N 2.124 110.890 108.800 -0.058 0.000 2.692 161 G HA2 0.605 4.565 3.960 -0.000 0.000 0.291 161 G HA3 0.605 4.565 3.960 -0.000 0.000 0.291 161 G C -1.265 173.580 174.900 -0.090 0.000 1.423 161 G CA -0.447 44.629 45.100 -0.039 0.000 0.843 161 G HN 0.641 nan 8.290 nan 0.000 0.486 162 S N -1.245 114.427 115.700 -0.046 0.000 2.718 162 S HA 0.748 5.218 4.470 -0.000 0.000 0.300 162 S C 0.534 175.136 174.600 0.003 0.000 1.117 162 S CA -0.339 57.831 58.200 -0.050 0.000 1.002 162 S CB 1.538 64.719 63.200 -0.032 0.000 1.092 162 S HN 1.402 nan 8.310 nan 0.000 0.542 163 I N -3.128 117.450 120.570 0.013 0.000 4.051 163 I HA 0.446 4.616 4.170 -0.000 0.000 0.333 163 I C 0.863 177.003 176.117 0.038 0.000 1.399 163 I CA -0.460 60.869 61.300 0.049 0.000 1.087 163 I CB 0.090 38.148 38.000 0.097 0.000 1.625 163 I HN 0.643 nan 8.210 nan 0.000 0.617 164 K N 1.631 122.044 120.400 0.020 0.000 2.426 164 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 164 K C 0.593 177.207 176.600 0.023 0.000 1.028 164 K CA 0.299 56.598 56.287 0.020 0.000 1.047 164 K CB 0.480 32.986 32.500 0.010 0.000 0.821 164 K HN 0.373 nan 8.250 nan 0.000 0.513 165 E N 1.039 121.258 120.200 0.032 0.000 3.218 165 E HA 0.061 4.411 4.350 -0.000 0.000 0.265 165 E C -0.158 176.468 176.600 0.042 0.000 1.393 165 E CA -0.194 56.232 56.400 0.042 0.000 1.160 165 E CB 0.187 29.922 29.700 0.058 0.000 1.272 165 E HN 0.118 nan 8.360 nan 0.000 0.720 166 D N -0.732 119.709 120.400 0.068 0.000 2.387 166 D HA 0.099 4.738 4.640 -0.000 0.000 0.251 166 D C 0.015 176.399 176.300 0.139 0.000 1.141 166 D CA -0.301 53.715 54.000 0.026 0.000 0.987 166 D CB 0.293 41.113 40.800 0.033 0.000 1.116 166 D HN 0.393 nan 8.370 nan 0.000 0.491 167 Y N -1.503 118.804 120.300 0.011 0.000 4.144 167 Y HA -0.259 4.291 4.550 -0.000 0.000 0.216 167 Y C 0.174 176.080 175.900 0.011 0.000 1.115 167 Y CA 0.275 58.380 58.100 0.009 0.000 1.729 167 Y CB -1.456 37.008 38.460 0.007 0.000 1.553 167 Y HN 0.215 nan 8.280 nan 0.000 0.633 168 L N -0.966 120.317 121.223 0.100 0.000 2.354 168 L HA 0.819 5.159 4.340 -0.000 0.000 0.269 168 L C 0.825 177.722 176.870 0.045 0.000 1.005 168 L CA 0.129 55.014 54.840 0.076 0.000 0.819 168 L CB 2.085 44.188 42.059 0.072 0.000 1.311 168 L HN 0.308 nan 8.230 nan 0.000 0.423 169 G N 1.418 110.244 108.800 0.044 0.000 2.178 169 G HA2 0.097 4.057 3.960 -0.000 0.000 0.147 169 G HA3 0.097 4.057 3.960 -0.000 0.000 0.147 169 G C -0.913 173.989 174.900 0.003 0.000 1.245 169 G CA -0.086 45.032 45.100 0.030 0.000 1.275 169 G HN 0.888 nan 8.290 nan 0.000 0.491 170 A N 0.120 122.934 122.820 -0.011 0.000 2.272 170 A HA 0.824 5.144 4.320 -0.000 0.000 0.275 170 A C 0.614 178.191 177.584 -0.011 0.000 1.096 170 A CA 0.448 52.468 52.037 -0.028 0.000 0.822 170 A CB -0.112 18.870 19.000 -0.031 0.000 1.088 170 A HN 1.699 nan 8.150 nan 0.000 0.495 171 I N 0.000 120.561 120.570 -0.015 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 171 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494