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 2ja7_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 0.000 176.577 176.300 0.462 0.000 1.140 1 M CA 0.000 55.428 55.300 0.214 0.000 0.988 1 M CB 0.000 32.833 32.600 0.388 0.000 1.302 2 F N 1.598 121.629 119.950 0.134 0.000 2.418 2 F HA 0.575 5.102 4.527 -0.000 0.000 0.341 2 F C 0.149 176.026 175.800 0.128 0.000 1.120 2 F CA 0.309 58.498 58.000 0.314 0.000 1.232 2 F CB 0.401 39.486 39.000 0.140 0.000 1.175 2 F HN -0.054 nan 8.300 nan 0.000 0.569 3 F N 1.675 121.809 119.950 0.306 0.000 2.654 3 F HA 0.615 5.142 4.527 -0.000 0.000 0.334 3 F C -0.307 175.588 175.800 0.158 0.000 1.078 3 F CA -1.134 56.985 58.000 0.198 0.000 0.986 3 F CB 1.298 40.391 39.000 0.154 0.000 1.362 3 F HN 0.044 nan 8.300 nan 0.000 0.498 4 I N 2.103 122.862 120.570 0.315 0.000 2.623 4 I HA 0.222 4.392 4.170 -0.000 0.000 0.275 4 I C -0.858 175.350 176.117 0.151 0.000 1.108 4 I CA -0.567 60.841 61.300 0.179 0.000 1.120 4 I CB 1.151 39.221 38.000 0.117 0.000 1.249 4 I HN 0.331 nan 8.210 nan 0.000 0.500 5 K N 3.574 124.052 120.400 0.130 0.000 2.098 5 K HA 0.336 4.656 4.320 -0.000 0.000 0.258 5 K C -0.551 176.052 176.600 0.005 0.000 0.973 5 K CA -0.344 56.002 56.287 0.099 0.000 0.898 5 K CB 0.951 33.533 32.500 0.136 0.000 1.057 5 K HN 0.210 nan 8.250 nan 0.000 0.447 6 D N 4.142 124.554 120.400 0.021 0.000 2.396 6 D HA 0.224 4.864 4.640 -0.000 0.000 0.225 6 D C -0.272 176.024 176.300 -0.007 0.000 1.121 6 D CA -0.049 53.938 54.000 -0.021 0.000 0.853 6 D CB 0.461 41.276 40.800 0.025 0.000 1.043 6 D HN 0.343 nan 8.370 nan 0.000 0.500 7 L N 0.764 121.914 121.223 -0.122 0.000 2.260 7 L HA 0.626 4.966 4.340 -0.000 0.000 0.265 7 L C 0.470 177.510 176.870 0.283 0.000 1.015 7 L CA -0.862 53.986 54.840 0.012 0.000 0.826 7 L CB 1.597 43.598 42.059 -0.097 0.000 1.373 7 L HN 0.266 nan 8.230 nan 0.000 0.450 8 S N 0.348 116.222 115.700 0.291 0.000 2.570 8 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 8 S C -1.328 173.293 174.600 0.035 0.000 1.149 8 S CA -0.738 57.575 58.200 0.188 0.000 0.837 8 S CB 2.321 65.582 63.200 0.102 0.000 1.124 8 S HN 0.547 nan 8.310 nan 0.000 0.465 9 L N 0.790 121.962 121.223 -0.085 0.000 2.415 9 L HA 0.773 5.113 4.340 -0.000 0.000 0.256 9 L C -1.975 174.856 176.870 -0.065 0.000 1.010 9 L CA -0.492 54.280 54.840 -0.114 0.000 0.826 9 L CB 2.202 44.122 42.059 -0.232 0.000 1.405 9 L HN 0.810 nan 8.230 nan 0.000 0.410 10 N N 3.225 121.903 118.700 -0.036 0.000 2.443 10 N HA 0.594 5.334 4.740 -0.000 0.000 0.269 10 N C -1.281 174.242 175.510 0.021 0.000 0.985 10 N CA -0.097 52.957 53.050 0.006 0.000 0.921 10 N CB 1.508 39.998 38.487 0.006 0.000 1.195 10 N HN 0.562 nan 8.380 nan 0.000 0.492 11 I N 0.659 121.272 120.570 0.071 0.000 2.377 11 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 11 I C 0.290 176.502 176.117 0.158 0.000 0.987 11 I CA -0.600 60.760 61.300 0.100 0.000 1.185 11 I CB 1.750 39.813 38.000 0.105 0.000 1.341 11 I HN 0.128 nan 8.210 nan 0.000 0.455 12 T N 7.157 121.780 114.554 0.114 0.000 2.781 12 T HA 0.375 4.725 4.350 -0.000 0.000 0.305 12 T C -0.219 174.561 174.700 0.133 0.000 1.001 12 T CA -0.273 61.888 62.100 0.101 0.000 0.950 12 T CB 0.245 69.141 68.868 0.047 0.000 0.955 12 T HN 0.316 nan 8.240 nan 0.000 0.471 13 L N 4.190 125.537 121.223 0.207 0.000 2.292 13 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 13 L C 0.334 177.328 176.870 0.206 0.000 1.065 13 L CA -0.835 54.128 54.840 0.205 0.000 0.806 13 L CB 0.771 43.025 42.059 0.326 0.000 1.175 13 L HN 0.669 nan 8.230 nan 0.000 0.431 14 H N 6.372 125.350 119.070 -0.153 0.000 2.707 14 H HA 0.195 4.751 4.556 -0.000 0.000 0.359 14 H C -2.020 173.260 175.328 -0.079 0.000 1.113 14 H CA -1.530 54.384 56.048 -0.223 0.000 1.422 14 H CB 1.259 30.724 29.762 -0.496 0.000 1.443 14 H HN 0.347 nan 8.280 nan 0.000 0.591 15 P HA -0.222 nan 4.420 nan 0.000 0.218 15 P C 1.664 178.642 177.300 -0.537 0.000 1.146 15 P CA 1.707 64.189 63.100 -1.030 0.000 0.813 15 P CB 0.126 31.224 31.700 -1.002 0.000 0.778 16 S N -0.535 114.662 115.700 -0.839 0.000 2.434 16 S HA -0.226 4.244 4.470 -0.000 0.000 0.240 16 S C 1.314 176.013 174.600 0.165 0.000 1.052 16 S CA 1.512 59.544 58.200 -0.281 0.000 1.198 16 S CB -1.252 61.846 63.200 -0.171 0.000 1.124 16 S HN 0.164 nan 8.310 nan 0.000 0.426 17 F N 0.380 120.339 119.950 0.014 0.000 2.738 17 F HA 0.103 4.630 4.527 -0.000 0.000 0.301 17 F C 0.295 176.164 175.800 0.116 0.000 1.269 17 F CA -0.596 57.397 58.000 -0.010 0.000 1.441 17 F CB -0.507 38.333 39.000 -0.266 0.000 1.101 17 F HN 0.130 nan 8.300 nan 0.000 0.545 18 F N 1.384 121.372 119.950 0.064 0.000 2.811 18 F HA 0.220 4.747 4.527 -0.000 0.000 0.292 18 F C 1.573 177.403 175.800 0.050 0.000 1.240 18 F CA -0.934 57.096 58.000 0.051 0.000 1.422 18 F CB -1.027 37.974 39.000 0.003 0.000 1.045 18 F HN -0.075 nan 8.300 nan 0.000 0.512 19 G N 1.446 110.356 108.800 0.182 0.000 2.608 19 G HA2 0.055 4.015 3.960 -0.000 0.000 0.212 19 G HA3 0.055 4.015 3.960 -0.000 0.000 0.212 19 G C -0.817 174.125 174.900 0.070 0.000 1.572 19 G CA 0.041 45.209 45.100 0.113 0.000 1.064 19 G HN 0.227 nan 8.290 nan 0.000 0.556 20 P HA 0.204 nan 4.420 nan 0.000 0.218 20 P C 0.473 177.783 177.300 0.017 0.000 1.140 20 P CA 0.228 63.346 63.100 0.030 0.000 0.883 20 P CB 0.832 32.549 31.700 0.029 0.000 0.828 21 R N 0.575 121.088 120.500 0.021 0.000 2.423 21 R HA 0.353 4.693 4.340 -0.000 0.000 0.293 21 R C 0.754 177.069 176.300 0.025 0.000 1.196 21 R CA -0.211 55.898 56.100 0.015 0.000 1.262 21 R CB 0.416 30.727 30.300 0.018 0.000 1.116 21 R HN 0.269 nan 8.270 nan 0.000 0.566 22 M N 1.434 121.029 119.600 -0.007 0.000 2.553 22 M HA -0.008 4.472 4.480 -0.000 0.000 0.255 22 M C 1.841 178.104 176.300 -0.062 0.000 1.181 22 M CA 1.222 56.505 55.300 -0.028 0.000 1.210 22 M CB 0.063 32.592 32.600 -0.119 0.000 1.280 22 M HN 0.310 nan 8.290 nan 0.000 0.495 23 K N 0.394 120.723 120.400 -0.119 0.000 2.071 23 K HA -0.355 3.965 4.320 -0.000 0.000 0.217 23 K C 1.981 178.529 176.600 -0.087 0.000 1.054 23 K CA 2.675 58.876 56.287 -0.144 0.000 0.937 23 K CB -0.306 32.135 32.500 -0.098 0.000 0.719 23 K HN 0.391 nan 8.250 nan 0.000 0.454 24 Q N -0.137 119.647 119.800 -0.025 0.000 1.985 24 Q HA -0.260 4.080 4.340 -0.000 0.000 0.207 24 Q C 1.951 177.940 176.000 -0.018 0.000 0.996 24 Q CA 2.421 58.226 55.803 0.004 0.000 0.851 24 Q CB -0.783 27.967 28.738 0.021 0.000 0.921 24 Q HN 0.533 nan 8.270 nan 0.000 0.418 25 Y N 0.107 120.361 120.300 -0.076 0.000 2.081 25 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 25 Y C 1.902 177.756 175.900 -0.077 0.000 1.163 25 Y CA 2.026 60.080 58.100 -0.076 0.000 1.135 25 Y CB -0.246 38.170 38.460 -0.072 0.000 0.970 25 Y HN 0.188 nan 8.280 nan 0.000 0.498 26 L N 0.115 121.405 121.223 0.111 0.000 1.951 26 L HA -0.385 3.955 4.340 -0.000 0.000 0.222 26 L C 2.500 179.295 176.870 -0.124 0.000 1.078 26 L CA 2.214 57.040 54.840 -0.023 0.000 0.778 26 L CB -0.816 41.095 42.059 -0.247 0.000 0.893 26 L HN 0.239 nan 8.230 nan 0.000 0.436 27 K N -0.648 119.641 120.400 -0.186 0.000 2.030 27 K HA -0.268 4.052 4.320 -0.000 0.000 0.222 27 K C 1.917 178.392 176.600 -0.209 0.000 1.056 27 K CA 2.533 58.664 56.287 -0.260 0.000 0.957 27 K CB -0.720 31.571 32.500 -0.348 0.000 0.727 27 K HN 0.368 nan 8.250 nan 0.000 0.452 28 T N 1.012 115.457 114.554 -0.181 0.000 2.624 28 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 28 T C 1.871 176.437 174.700 -0.224 0.000 1.050 28 T CA 2.096 64.071 62.100 -0.208 0.000 1.163 28 T CB -0.210 68.427 68.868 -0.385 0.000 0.861 28 T HN 0.300 nan 8.240 nan 0.000 0.443 29 K N 0.179 120.430 120.400 -0.249 0.000 2.155 29 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 29 K C 2.177 178.723 176.600 -0.090 0.000 1.052 29 K CA 0.538 56.755 56.287 -0.117 0.000 0.948 29 K CB -0.315 32.223 32.500 0.064 0.000 0.728 29 K HN 0.162 nan 8.250 nan 0.000 0.448 30 L N 1.590 122.734 121.223 -0.132 0.000 1.963 30 L HA -0.256 4.084 4.340 -0.000 0.000 0.220 30 L C 1.786 178.570 176.870 -0.143 0.000 1.076 30 L CA 1.877 56.604 54.840 -0.188 0.000 0.772 30 L CB -0.613 41.284 42.059 -0.271 0.000 0.892 30 L HN 0.222 nan 8.230 nan 0.000 0.435 31 L N -0.795 120.362 121.223 -0.110 0.000 2.081 31 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 31 L C 2.521 179.372 176.870 -0.032 0.000 1.080 31 L CA 1.815 56.629 54.840 -0.043 0.000 0.754 31 L CB -0.979 41.075 42.059 -0.008 0.000 0.893 31 L HN 0.456 nan 8.230 nan 0.000 0.433 32 E N 0.258 120.430 120.200 -0.048 0.000 2.150 32 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 32 E C 1.172 177.759 176.600 -0.022 0.000 0.985 32 E CA 0.962 57.344 56.400 -0.030 0.000 0.814 32 E CB 0.025 29.708 29.700 -0.029 0.000 0.752 32 E HN 0.524 nan 8.360 nan 0.000 0.466 33 E N -0.096 120.084 120.200 -0.034 0.000 2.423 33 E HA 0.075 4.425 4.350 -0.000 0.000 0.198 33 E C 0.262 176.837 176.600 -0.041 0.000 1.038 33 E CA -0.283 56.096 56.400 -0.034 0.000 1.011 33 E CB 0.886 30.566 29.700 -0.034 0.000 1.118 33 E HN -0.016 nan 8.360 nan 0.000 0.451 34 V N -0.520 119.380 119.914 -0.023 0.000 4.138 34 V HA -0.025 4.095 4.120 -0.000 0.000 0.171 34 V C 0.017 176.133 176.094 0.037 0.000 1.315 34 V CA -0.296 62.012 62.300 0.013 0.000 1.238 34 V CB 0.310 32.165 31.823 0.053 0.000 1.358 34 V HN 0.112 nan 8.190 nan 0.000 0.587 35 E N 1.906 122.138 120.200 0.053 0.000 2.562 35 E HA 0.293 4.643 4.350 -0.000 0.000 0.241 35 E C 0.973 177.594 176.600 0.034 0.000 1.136 35 E CA 1.017 57.453 56.400 0.060 0.000 0.952 35 E CB -0.274 29.465 29.700 0.065 0.000 0.975 35 E HN 0.793 nan 8.360 nan 0.000 0.494 36 G N 2.751 111.568 108.800 0.028 0.000 2.192 36 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.193 36 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.193 36 G C 0.466 175.326 174.900 -0.068 0.000 0.999 36 G CA 0.102 45.202 45.100 -0.001 0.000 0.659 36 G HN 0.630 nan 8.290 nan 0.000 0.503 37 S N -1.266 114.396 115.700 -0.063 0.000 2.641 37 S HA 0.698 5.168 4.470 -0.000 0.000 0.261 37 S C 0.245 174.726 174.600 -0.198 0.000 1.257 37 S CA 0.115 58.254 58.200 -0.103 0.000 0.983 37 S CB 2.050 65.213 63.200 -0.060 0.000 0.990 37 S HN 1.523 nan 8.310 nan 0.000 0.572 38 C N 0.346 119.532 119.300 -0.189 0.000 3.006 38 C HA 0.775 5.235 4.460 -0.000 0.000 0.359 38 C C -0.542 174.384 174.990 -0.107 0.000 1.103 38 C CA -0.071 58.797 59.018 -0.251 0.000 1.286 38 C CB 0.843 28.302 27.740 -0.469 0.000 1.694 38 C HN 1.141 nan 8.230 nan 0.000 0.511 39 T N 2.207 116.737 114.554 -0.039 0.000 2.812 39 T HA 0.513 4.863 4.350 -0.000 0.000 0.294 39 T C 0.832 175.526 174.700 -0.009 0.000 1.159 39 T CA 0.148 62.266 62.100 0.030 0.000 1.008 39 T CB 1.535 70.518 68.868 0.192 0.000 1.289 39 T HN 0.864 nan 8.240 nan 0.000 0.514 40 G N -0.224 108.562 108.800 -0.023 0.000 2.595 40 G HA2 0.045 4.005 3.960 -0.000 0.000 0.213 40 G HA3 0.045 4.005 3.960 -0.000 0.000 0.213 40 G C 0.958 175.756 174.900 -0.169 0.000 1.141 40 G CA 0.021 45.065 45.100 -0.093 0.000 0.806 40 G HN 0.572 nan 8.290 nan 0.000 0.530 41 K N -0.733 119.575 120.400 -0.153 0.000 2.404 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.194 41 K C 0.436 176.510 176.600 -0.877 0.000 1.023 41 K CA 0.144 56.174 56.287 -0.429 0.000 1.094 41 K CB 0.227 32.504 32.500 -0.372 0.000 0.841 41 K HN 0.386 nan 8.250 nan 0.000 0.523 42 F N -0.879 118.992 119.950 -0.132 0.000 2.938 42 F HA 0.194 4.721 4.527 -0.000 0.000 0.370 42 F C 1.187 176.904 175.800 -0.138 0.000 0.981 42 F CA 0.057 57.980 58.000 -0.128 0.000 1.108 42 F CB 0.703 39.661 39.000 -0.070 0.000 1.086 42 F HN 0.074 nan 8.300 nan 0.000 0.569 43 G N 0.626 109.430 108.800 0.006 0.000 2.552 43 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 43 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 43 G C -0.789 174.184 174.900 0.122 0.000 1.234 43 G CA -0.394 44.706 45.100 0.001 0.000 0.944 43 G HN 0.073 nan 8.290 nan 0.000 0.568 44 Y N 0.452 120.703 120.300 -0.081 0.000 2.537 44 Y HA 0.403 4.953 4.550 0.000 0.000 0.339 44 Y C 1.291 177.221 175.900 0.051 0.000 1.066 44 Y CA -0.576 57.535 58.100 0.017 0.000 1.357 44 Y CB 0.452 38.974 38.460 0.103 0.000 1.175 44 Y HN 0.320 nan 8.280 nan 0.000 0.525 45 I N 5.969 126.617 120.570 0.130 0.000 2.352 45 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 45 I C 0.645 176.838 176.117 0.127 0.000 1.036 45 I CA 0.340 61.706 61.300 0.110 0.000 1.336 45 I CB 0.981 39.020 38.000 0.066 0.000 1.407 45 I HN 0.780 nan 8.210 nan 0.000 0.497 46 L N 5.823 127.131 121.223 0.141 0.000 2.515 46 L HA 0.244 4.583 4.340 -0.000 0.000 0.202 46 L C 0.459 177.401 176.870 0.121 0.000 1.056 46 L CA 0.528 55.452 54.840 0.141 0.000 0.847 46 L CB 0.553 42.707 42.059 0.158 0.000 1.131 46 L HN 0.573 nan 8.230 nan 0.000 0.484 47 C N 0.358 119.730 119.300 0.119 0.000 2.811 47 C HA 0.532 4.992 4.460 -0.000 0.000 0.352 47 C C -0.541 174.512 174.990 0.106 0.000 1.098 47 C CA -0.868 58.217 59.018 0.112 0.000 1.295 47 C CB 1.140 28.945 27.740 0.108 0.000 1.758 47 C HN 0.007 nan 8.230 nan 0.000 0.488 48 V N 7.284 127.274 119.914 0.127 0.000 2.455 48 V HA 0.277 4.397 4.120 -0.000 0.000 0.273 48 V C 0.588 176.753 176.094 0.119 0.000 1.045 48 V CA -0.013 62.372 62.300 0.141 0.000 0.976 48 V CB 0.441 32.385 31.823 0.200 0.000 0.993 48 V HN 0.738 nan 8.190 nan 0.000 0.475 49 L N 2.785 124.057 121.223 0.081 0.000 2.468 49 L HA 0.433 4.773 4.340 -0.000 0.000 0.254 49 L C 1.069 177.994 176.870 0.093 0.000 1.171 49 L CA -0.584 54.305 54.840 0.080 0.000 0.809 49 L CB 0.104 42.195 42.059 0.052 0.000 1.155 49 L HN 0.651 nan 8.230 nan 0.000 0.473 50 D N 0.123 120.579 120.400 0.093 0.000 2.740 50 D HA -0.300 4.340 4.640 -0.000 0.000 0.231 50 D C 0.858 177.240 176.300 0.137 0.000 1.194 50 D CA 0.718 54.777 54.000 0.099 0.000 0.673 50 D CB -0.436 40.403 40.800 0.066 0.000 0.995 50 D HN 0.665 nan 8.370 nan 0.000 0.411 51 Y N 0.133 120.453 120.300 0.032 0.000 2.228 51 Y HA -0.294 4.256 4.550 -0.000 0.000 0.285 51 Y C 1.954 177.864 175.900 0.015 0.000 1.178 51 Y CA 2.302 60.418 58.100 0.027 0.000 1.202 51 Y CB 0.128 38.596 38.460 0.014 0.000 0.974 51 Y HN 0.219 nan 8.280 nan 0.000 0.527 52 D N 0.086 120.676 120.400 0.316 0.000 2.103 52 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 52 D C 0.634 176.984 176.300 0.084 0.000 0.978 52 D CA 1.184 55.318 54.000 0.223 0.000 0.829 52 D CB -0.333 40.560 40.800 0.155 0.000 0.981 52 D HN 0.551 nan 8.370 nan 0.000 0.464 53 N N 0.413 119.148 118.700 0.058 0.000 2.375 53 N HA 0.098 4.838 4.740 -0.000 0.000 0.220 53 N C -0.078 175.437 175.510 0.008 0.000 1.170 53 N CA -0.347 52.721 53.050 0.030 0.000 0.833 53 N CB 0.523 39.030 38.487 0.034 0.000 1.069 53 N HN 0.233 nan 8.380 nan 0.000 0.479 54 I N 1.036 121.589 120.570 -0.027 0.000 2.662 54 I HA -0.087 4.083 4.170 -0.000 0.000 0.285 54 I C 0.676 176.769 176.117 -0.041 0.000 1.161 54 I CA 0.320 61.591 61.300 -0.048 0.000 1.415 54 I CB 0.115 38.025 38.000 -0.150 0.000 1.385 54 I HN 0.073 nan 8.210 nan 0.000 0.552 55 D N 7.146 127.541 120.400 -0.008 0.000 2.348 55 D HA 0.188 4.828 4.640 -0.000 0.000 0.253 55 D C 0.721 177.009 176.300 -0.020 0.000 1.161 55 D CA 0.189 54.187 54.000 -0.003 0.000 0.876 55 D CB 1.256 42.069 40.800 0.023 0.000 1.160 55 D HN 0.410 nan 8.370 nan 0.000 0.459 56 I N 1.774 122.328 120.570 -0.026 0.000 3.883 56 I HA -0.011 4.159 4.170 -0.000 0.000 0.305 56 I C 0.804 176.956 176.117 0.059 0.000 1.247 56 I CA -0.077 61.204 61.300 -0.032 0.000 1.350 56 I CB 0.052 37.978 38.000 -0.123 0.000 1.194 56 I HN 0.448 nan 8.210 nan 0.000 0.441 57 Q N 0.741 120.573 119.800 0.054 0.000 0.299 57 Q HA -0.152 4.188 4.340 -0.000 0.000 0.287 57 Q C -0.232 175.849 176.000 0.136 0.000 1.090 57 Q CA 0.451 56.300 55.803 0.077 0.000 0.220 57 Q CB -0.467 28.317 28.738 0.076 0.000 5.642 57 Q HN 0.345 nan 8.270 nan 0.000 0.295 58 R N 0.027 120.592 120.500 0.109 0.000 2.340 58 R HA 0.467 4.807 4.340 -0.000 0.000 0.300 58 R C 0.263 176.620 176.300 0.095 0.000 1.069 58 R CA 0.482 56.653 56.100 0.119 0.000 0.984 58 R CB 0.924 31.255 30.300 0.051 0.000 1.003 58 R HN 0.518 nan 8.270 nan 0.000 0.459 59 G N 1.901 110.727 108.800 0.044 0.000 2.425 59 G HA2 0.351 4.311 3.960 -0.000 0.000 0.302 59 G HA3 0.351 4.311 3.960 -0.000 0.000 0.302 59 G C -0.692 173.938 174.900 -0.451 0.000 1.159 59 G CA -0.769 43.977 45.100 -0.591 0.000 0.865 59 G HN 0.628 nan 8.290 nan 0.000 0.515 60 R N 0.624 120.904 120.500 -0.366 0.000 2.598 60 R HA 0.609 4.949 4.340 -0.000 0.000 0.279 60 R C -0.537 175.645 176.300 -0.196 0.000 0.984 60 R CA -0.880 55.098 56.100 -0.203 0.000 0.999 60 R CB 1.392 31.621 30.300 -0.118 0.000 1.114 60 R HN 0.332 nan 8.270 nan 0.000 0.493 61 I N 3.974 124.488 120.570 -0.095 0.000 2.416 61 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 61 I C 0.874 176.962 176.117 -0.049 0.000 1.051 61 I CA -0.554 60.721 61.300 -0.042 0.000 1.375 61 I CB 0.809 38.807 38.000 -0.003 0.000 1.407 61 I HN 0.494 nan 8.210 nan 0.000 0.516 62 L N 7.793 128.990 121.223 -0.043 0.000 2.348 62 L HA 0.151 4.491 4.340 -0.000 0.000 0.200 62 L C -1.708 175.141 176.870 -0.035 0.000 1.154 62 L CA -0.605 54.212 54.840 -0.038 0.000 0.856 62 L CB -0.066 41.975 42.059 -0.030 0.000 1.297 62 L HN 0.532 nan 8.230 nan 0.000 0.550 63 P HA 0.258 nan 4.420 nan 0.000 0.373 63 P C -0.374 176.908 177.300 -0.030 0.000 1.591 63 P CA -0.108 62.973 63.100 -0.031 0.000 1.530 63 P CB 1.360 33.043 31.700 -0.027 0.000 1.994 64 T N -1.834 112.701 114.554 -0.031 0.000 3.151 64 T HA 0.121 4.471 4.350 -0.000 0.000 0.257 64 T C -0.220 174.460 174.700 -0.033 0.000 0.872 64 T CA 0.158 62.241 62.100 -0.029 0.000 0.873 64 T CB 0.644 69.497 68.868 -0.025 0.000 1.272 64 T HN 0.246 nan 8.240 nan 0.000 0.543 65 D N -0.000 120.379 120.400 -0.035 0.000 2.645 65 D HA 0.404 5.044 4.640 -0.000 0.000 0.228 65 D C 0.869 177.136 176.300 -0.056 0.000 1.148 65 D CA -0.625 53.355 54.000 -0.035 0.000 0.860 65 D CB 1.596 42.387 40.800 -0.014 0.000 1.548 65 D HN 0.082 nan 8.370 nan 0.000 0.460 66 G N 0.302 109.040 108.800 -0.103 0.000 2.625 66 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 66 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 66 G C 0.533 175.355 174.900 -0.130 0.000 1.132 66 G CA 0.006 44.996 45.100 -0.183 0.000 0.782 66 G HN 0.460 nan 8.290 nan 0.000 0.538 67 S N 0.534 116.217 115.700 -0.028 0.000 2.642 67 S HA 0.342 4.812 4.470 -0.000 0.000 0.308 67 S C 0.657 175.313 174.600 0.094 0.000 1.255 67 S CA 0.247 58.493 58.200 0.077 0.000 1.057 67 S CB 0.718 63.955 63.200 0.062 0.000 0.785 67 S HN 0.646 nan 8.310 nan 0.000 0.500 68 A N 2.763 125.700 122.820 0.194 0.000 2.281 68 A HA 0.704 5.024 4.320 -0.000 0.000 0.329 68 A C -0.056 177.397 177.584 -0.218 0.000 1.122 68 A CA -0.697 51.304 52.037 -0.060 0.000 0.850 68 A CB 0.875 19.764 19.000 -0.185 0.000 1.207 68 A HN 0.788 nan 8.150 nan 0.000 0.495 69 E N 0.594 120.538 120.200 -0.426 0.000 2.244 69 E HA 0.549 4.899 4.350 -0.000 0.000 0.260 69 E C -1.921 174.459 176.600 -0.367 0.000 0.884 69 E CA -0.300 55.950 56.400 -0.249 0.000 0.777 69 E CB 0.795 30.428 29.700 -0.111 0.000 1.197 69 E HN 0.450 nan 8.360 nan 0.000 0.416 70 F N 2.265 122.200 119.950 -0.025 0.000 2.480 70 F HA 0.360 4.887 4.527 -0.000 0.000 0.329 70 F C 0.745 176.522 175.800 -0.038 0.000 1.091 70 F CA -1.152 56.826 58.000 -0.036 0.000 0.972 70 F CB 1.091 40.060 39.000 -0.052 0.000 1.150 70 F HN 0.319 nan 8.300 nan 0.000 0.467 71 N N 2.244 121.032 118.700 0.146 0.000 2.918 71 N HA 0.149 4.889 4.740 -0.000 0.000 0.247 71 N C -1.105 174.435 175.510 0.050 0.000 1.117 71 N CA -0.052 53.039 53.050 0.067 0.000 1.005 71 N CB 0.511 39.025 38.487 0.044 0.000 1.297 71 N HN 0.377 nan 8.380 nan 0.000 0.513 72 V N 3.273 123.192 119.914 0.008 0.000 2.409 72 V HA -0.042 4.078 4.120 -0.000 0.000 0.270 72 V C 0.745 176.811 176.094 -0.046 0.000 1.019 72 V CA -0.079 62.186 62.300 -0.058 0.000 1.066 72 V CB -0.108 31.618 31.823 -0.161 0.000 1.021 72 V HN 0.415 nan 8.190 nan 0.000 0.476 73 K N 7.425 127.841 120.400 0.026 0.000 2.227 73 K HA 0.468 4.788 4.320 -0.000 0.000 0.280 73 K C -0.583 176.135 176.600 0.198 0.000 1.041 73 K CA -0.301 56.055 56.287 0.115 0.000 0.905 73 K CB 0.481 33.032 32.500 0.085 0.000 1.068 73 K HN 0.653 nan 8.250 nan 0.000 0.470 74 Y N 0.587 120.871 120.300 -0.026 0.000 2.965 74 Y HA 0.681 5.231 4.550 -0.000 0.000 0.310 74 Y C -0.851 175.047 175.900 -0.003 0.000 1.480 74 Y CA -1.737 56.346 58.100 -0.028 0.000 1.094 74 Y CB 1.331 39.760 38.460 -0.051 0.000 1.377 74 Y HN 0.454 nan 8.280 nan 0.000 0.514 75 R N 1.345 121.735 120.500 -0.185 0.000 2.626 75 R HA 0.800 5.140 4.340 -0.000 0.000 0.274 75 R C -2.097 174.024 176.300 -0.299 0.000 1.031 75 R CA -0.401 55.536 56.100 -0.272 0.000 0.898 75 R CB 2.359 32.617 30.300 -0.070 0.000 1.222 75 R HN 1.154 nan 8.270 nan 0.000 0.455 76 A N 2.283 124.943 122.820 -0.267 0.000 2.581 76 A HA 0.536 4.856 4.320 -0.000 0.000 0.290 76 A C -1.649 175.934 177.584 -0.002 0.000 1.119 76 A CA -0.589 51.374 52.037 -0.124 0.000 0.670 76 A CB 1.750 20.645 19.000 -0.175 0.000 1.280 76 A HN 0.352 nan 8.150 nan 0.000 0.425 77 V N 1.366 121.322 119.914 0.071 0.000 2.383 77 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 77 V C -0.095 176.102 176.094 0.172 0.000 1.036 77 V CA -0.063 62.330 62.300 0.155 0.000 0.889 77 V CB 0.874 32.811 31.823 0.191 0.000 0.985 77 V HN 0.798 nan 8.190 nan 0.000 0.459 78 V N 4.003 124.048 119.914 0.218 0.000 3.166 78 V HA 0.713 4.833 4.120 -0.000 0.000 0.317 78 V C -0.729 175.513 176.094 0.246 0.000 1.136 78 V CA -1.034 61.388 62.300 0.203 0.000 1.035 78 V CB 2.052 33.973 31.823 0.164 0.000 1.110 78 V HN 0.697 nan 8.190 nan 0.000 0.450 79 F N 2.379 122.293 119.950 -0.059 0.000 3.055 79 F HA 0.600 5.127 4.527 -0.000 0.000 0.358 79 F C -1.160 174.546 175.800 -0.157 0.000 1.262 79 F CA -0.916 56.959 58.000 -0.209 0.000 1.172 79 F CB 1.415 39.925 39.000 -0.816 0.000 1.503 79 F HN 0.558 nan 8.300 nan 0.000 0.621 80 K N 7.418 127.424 120.400 -0.658 0.000 2.616 80 K HA 0.492 4.812 4.320 -0.000 0.000 0.241 80 K C -3.328 172.764 176.600 -0.847 0.000 0.961 80 K CA -1.821 53.966 56.287 -0.834 0.000 0.942 80 K CB 1.854 33.959 32.500 -0.659 0.000 1.153 80 K HN 0.350 nan 8.250 nan 0.000 0.452 81 P HA 0.061 nan 4.420 nan 0.000 0.271 81 P C -0.845 176.265 177.300 -0.317 0.000 1.228 81 P CA 0.094 63.008 63.100 -0.310 0.000 0.797 81 P CB 0.324 31.876 31.700 -0.247 0.000 0.914 82 F N -1.846 118.070 119.950 -0.057 0.000 2.643 82 F HA 0.375 4.902 4.527 -0.000 0.000 0.314 82 F C 0.650 176.446 175.800 -0.007 0.000 1.096 82 F CA -1.042 56.939 58.000 -0.033 0.000 0.953 82 F CB 1.323 40.321 39.000 -0.004 0.000 1.345 82 F HN 0.037 nan 8.300 nan 0.000 0.468 83 K N 0.457 120.983 120.400 0.210 0.000 2.350 83 K HA 0.471 4.791 4.320 -0.000 0.000 0.279 83 K C 0.767 177.435 176.600 0.113 0.000 1.027 83 K CA 0.448 56.807 56.287 0.120 0.000 0.969 83 K CB 0.422 32.971 32.500 0.083 0.000 0.954 83 K HN 0.930 nan 8.250 nan 0.000 0.474 84 G N 1.428 110.277 108.800 0.082 0.000 2.179 84 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 84 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 84 G C -0.036 174.902 174.900 0.063 0.000 0.977 84 G CA 0.215 45.351 45.100 0.060 0.000 0.641 84 G HN 0.692 nan 8.290 nan 0.000 0.533 85 E N 0.542 120.802 120.200 0.099 0.000 2.229 85 E HA 0.476 4.826 4.350 -0.000 0.000 0.283 85 E C 0.042 176.703 176.600 0.102 0.000 1.030 85 E CA -0.592 55.873 56.400 0.107 0.000 0.836 85 E CB 1.047 30.860 29.700 0.189 0.000 1.068 85 E HN 0.109 nan 8.360 nan 0.000 0.401 86 V N 5.570 125.533 119.914 0.082 0.000 2.432 86 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 86 V C 0.015 176.165 176.094 0.094 0.000 1.043 86 V CA -0.383 61.965 62.300 0.079 0.000 0.925 86 V CB 0.935 32.792 31.823 0.057 0.000 0.985 86 V HN 0.543 nan 8.190 nan 0.000 0.466 87 V N 1.443 121.418 119.914 0.101 0.000 3.120 87 V HA 0.782 4.902 4.120 -0.000 0.000 0.303 87 V C -1.634 174.511 176.094 0.085 0.000 1.238 87 V CA -1.105 61.259 62.300 0.107 0.000 1.008 87 V CB 2.452 34.370 31.823 0.158 0.000 1.064 87 V HN 0.782 nan 8.190 nan 0.000 0.434 88 D N 1.025 121.464 120.400 0.065 0.000 2.350 88 D HA 0.865 5.505 4.640 -0.000 0.000 0.245 88 D C 0.174 176.495 176.300 0.036 0.000 1.036 88 D CA -0.184 53.842 54.000 0.043 0.000 0.848 88 D CB 1.893 42.707 40.800 0.024 0.000 1.307 88 D HN 1.178 nan 8.370 nan 0.000 0.469 89 G N -0.484 108.333 108.800 0.028 0.000 2.721 89 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 89 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 89 G C -1.191 173.709 174.900 -0.000 0.000 1.383 89 G CA -0.899 44.213 45.100 0.021 0.000 0.788 89 G HN 0.403 nan 8.290 nan 0.000 0.500 90 T N 0.718 115.273 114.554 0.002 0.000 2.799 90 T HA 0.494 4.844 4.350 -0.000 0.000 0.286 90 T C 0.574 175.271 174.700 -0.006 0.000 0.973 90 T CA -0.262 61.830 62.100 -0.014 0.000 1.035 90 T CB 1.602 70.467 68.868 -0.005 0.000 0.932 90 T HN 0.414 nan 8.240 nan 0.000 0.469 91 V N 3.858 123.741 119.914 -0.051 0.000 2.963 91 V HA 0.114 4.234 4.120 -0.000 0.000 0.306 91 V C 0.961 177.071 176.094 0.027 0.000 1.077 91 V CA 0.230 62.510 62.300 -0.034 0.000 1.124 91 V CB 1.066 32.801 31.823 -0.146 0.000 0.987 91 V HN 0.838 nan 8.190 nan 0.000 0.487 92 V N 1.263 121.225 119.914 0.080 0.000 3.449 92 V HA 0.161 4.281 4.120 -0.000 0.000 0.208 92 V C 0.569 176.722 176.094 0.098 0.000 1.269 92 V CA 0.749 63.097 62.300 0.080 0.000 1.301 92 V CB 0.818 32.692 31.823 0.084 0.000 1.306 92 V HN 0.863 nan 8.190 nan 0.000 0.531 93 S N -0.263 115.514 115.700 0.128 0.000 2.509 93 S HA 0.635 5.105 4.470 -0.000 0.000 0.297 93 S C -0.793 173.931 174.600 0.207 0.000 1.118 93 S CA -0.546 57.733 58.200 0.131 0.000 1.074 93 S CB 1.702 64.950 63.200 0.081 0.000 1.038 93 S HN 0.497 nan 8.310 nan 0.000 0.498 94 C N 3.368 122.797 119.300 0.215 0.000 2.505 94 C HA 0.821 5.281 4.460 -0.000 0.000 0.342 94 C C 0.218 175.377 174.990 0.281 0.000 1.121 94 C CA 0.071 59.276 59.018 0.311 0.000 1.306 94 C CB 0.248 28.209 27.740 0.368 0.000 1.897 94 C HN 1.201 nan 8.230 nan 0.000 0.446 95 S N 4.039 119.876 115.700 0.228 0.000 2.837 95 S HA 0.473 4.943 4.470 -0.000 0.000 0.314 95 S C 0.505 174.940 174.600 -0.276 0.000 1.098 95 S CA -0.475 57.775 58.200 0.084 0.000 0.903 95 S CB 1.053 64.278 63.200 0.041 0.000 1.310 95 S HN 0.816 nan 8.310 nan 0.000 0.581 96 Q N -0.534 119.037 119.800 -0.382 0.000 2.444 96 Q HA 0.201 4.541 4.340 -0.000 0.000 0.206 96 Q C 0.669 176.497 176.000 -0.286 0.000 0.948 96 Q CA 0.714 56.007 55.803 -0.850 0.000 0.946 96 Q CB -0.482 28.131 28.738 -0.208 0.000 1.027 96 Q HN 0.784 nan 8.270 nan 0.000 0.513 97 H N -0.375 118.589 119.070 -0.176 0.000 2.893 97 H HA 0.411 4.967 4.556 0.000 0.000 0.270 97 H C 0.498 175.846 175.328 0.035 0.000 1.095 97 H CA 0.027 56.066 56.048 -0.016 0.000 1.186 97 H CB 1.424 31.240 29.762 0.090 0.000 1.562 97 H HN 0.343 nan 8.280 nan 0.000 0.536 98 G N 1.291 110.171 108.800 0.133 0.000 2.361 98 G HA2 0.077 4.037 3.960 -0.000 0.000 0.331 98 G HA3 0.077 4.037 3.960 -0.000 0.000 0.331 98 G C -1.541 173.394 174.900 0.058 0.000 1.324 98 G CA -0.791 44.193 45.100 -0.194 0.000 0.984 98 G HN 0.137 nan 8.290 nan 0.000 0.586 99 F N -0.784 119.132 119.950 -0.057 0.000 2.523 99 F HA 0.913 5.440 4.527 -0.000 0.000 0.329 99 F C -0.111 175.829 175.800 0.234 0.000 1.061 99 F CA -1.985 56.064 58.000 0.082 0.000 0.967 99 F CB 2.074 41.026 39.000 -0.080 0.000 1.218 99 F HN 0.645 nan 8.300 nan 0.000 0.480 100 E N 2.027 122.593 120.200 0.610 0.000 2.145 100 E HA 0.537 4.887 4.350 -0.000 0.000 0.262 100 E C -1.612 175.205 176.600 0.362 0.000 0.883 100 E CA -0.735 55.983 56.400 0.530 0.000 0.748 100 E CB 1.665 31.582 29.700 0.361 0.000 1.140 100 E HN 0.666 nan 8.360 nan 0.000 0.417 101 V N 3.914 124.035 119.914 0.345 0.000 2.834 101 V HA 0.130 4.250 4.120 -0.000 0.000 0.301 101 V C 0.165 176.351 176.094 0.153 0.000 1.066 101 V CA -0.268 62.144 62.300 0.187 0.000 1.052 101 V CB 1.510 33.431 31.823 0.164 0.000 1.021 101 V HN 0.744 nan 8.190 nan 0.000 0.480 102 Q N 2.361 122.220 119.800 0.098 0.000 2.571 102 Q HA 0.372 4.712 4.340 -0.000 0.000 0.243 102 Q C -1.349 174.688 176.000 0.060 0.000 1.055 102 Q CA -0.414 55.439 55.803 0.084 0.000 0.815 102 Q CB 1.424 30.204 28.738 0.069 0.000 1.151 102 Q HN 0.640 nan 8.270 nan 0.000 0.519 103 V N 4.654 124.615 119.914 0.078 0.000 2.341 103 V HA 0.296 4.416 4.120 -0.000 0.000 0.248 103 V C 1.143 177.241 176.094 0.006 0.000 1.107 103 V CA 0.897 63.240 62.300 0.071 0.000 1.069 103 V CB -0.557 31.352 31.823 0.144 0.000 1.177 103 V HN 1.008 nan 8.190 nan 0.000 0.492 104 G N 7.408 116.181 108.800 -0.044 0.000 2.566 104 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.280 104 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.280 104 G C -0.747 174.094 174.900 -0.099 0.000 1.225 104 G CA 0.172 45.198 45.100 -0.124 0.000 0.966 104 G HN 0.582 nan 8.290 nan 0.000 0.560 105 P HA 0.012 nan 4.420 nan 0.000 0.236 105 P C 0.818 178.048 177.300 -0.118 0.000 1.172 105 P CA 1.699 64.760 63.100 -0.064 0.000 0.759 105 P CB 0.034 31.715 31.700 -0.032 0.000 0.843 106 M N -0.375 119.153 119.600 -0.122 0.000 2.724 106 M HA 0.437 4.917 4.480 -0.000 0.000 0.310 106 M C -1.167 175.146 176.300 0.022 0.000 1.217 106 M CA -0.781 54.457 55.300 -0.103 0.000 0.894 106 M CB 2.623 35.145 32.600 -0.131 0.000 1.719 106 M HN -0.413 nan 8.290 nan 0.000 0.479 107 K N 2.545 122.971 120.400 0.044 0.000 2.483 107 K HA 0.518 4.838 4.320 -0.000 0.000 0.256 107 K C -1.613 175.101 176.600 0.190 0.000 0.961 107 K CA -0.650 55.720 56.287 0.139 0.000 0.873 107 K CB 2.109 34.726 32.500 0.196 0.000 1.107 107 K HN 0.519 nan 8.250 nan 0.000 0.432 108 V N 4.164 124.191 119.914 0.188 0.000 2.439 108 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 108 V C -0.475 175.785 176.094 0.277 0.000 1.039 108 V CA -0.793 61.628 62.300 0.202 0.000 0.913 108 V CB 0.732 32.646 31.823 0.153 0.000 0.983 108 V HN 0.542 nan 8.190 nan 0.000 0.460 109 F N 5.220 125.217 119.950 0.079 0.000 2.469 109 F HA 0.756 5.283 4.527 -0.000 0.000 0.332 109 F C -0.428 175.339 175.800 -0.055 0.000 1.103 109 F CA -0.954 57.062 58.000 0.027 0.000 0.979 109 F CB 1.783 40.789 39.000 0.010 0.000 1.137 109 F HN 0.239 nan 8.300 nan 0.000 0.463 110 V N 4.746 124.041 119.914 -1.030 0.000 2.409 110 V HA 0.310 4.430 4.120 -0.000 0.000 0.291 110 V C -0.121 175.088 176.094 -1.474 0.000 1.020 110 V CA -0.765 60.892 62.300 -1.071 0.000 0.848 110 V CB 1.473 32.758 31.823 -0.896 0.000 0.990 110 V HN 0.863 nan 8.190 nan 0.000 0.430 111 T N 4.175 118.132 114.554 -0.995 0.000 2.919 111 T HA 0.083 4.433 4.350 -0.000 0.000 0.302 111 T C 1.258 175.667 174.700 -0.485 0.000 1.031 111 T CA -0.145 61.570 62.100 -0.643 0.000 1.127 111 T CB 1.074 69.776 68.868 -0.276 0.000 0.952 111 T HN 0.843 nan 8.240 nan 0.000 0.540 112 K N 2.101 122.272 120.400 -0.381 0.000 2.089 112 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 112 K C 1.404 177.766 176.600 -0.397 0.000 1.048 112 K CA 1.881 57.956 56.287 -0.353 0.000 0.926 112 K CB -0.225 32.045 32.500 -0.382 0.000 0.714 112 K HN 0.643 nan 8.250 nan 0.000 0.448 113 H N -0.783 118.227 119.070 -0.099 0.000 2.536 113 H HA 0.133 4.689 4.556 -0.000 0.000 0.276 113 H C 0.364 175.640 175.328 -0.086 0.000 1.019 113 H CA 0.350 56.357 56.048 -0.069 0.000 1.159 113 H CB 0.387 30.117 29.762 -0.053 0.000 1.373 113 H HN 0.127 nan 8.280 nan 0.000 0.584 114 L N 0.145 121.314 121.223 -0.090 0.000 2.959 114 L HA 0.253 4.593 4.340 -0.000 0.000 0.259 114 L C 0.301 177.099 176.870 -0.120 0.000 1.185 114 L CA 0.179 54.958 54.840 -0.102 0.000 0.998 114 L CB 0.121 42.082 42.059 -0.164 0.000 1.337 114 L HN -0.004 nan 8.230 nan 0.000 0.555 115 M N -0.491 119.039 119.600 -0.117 0.000 2.653 115 M HA 0.559 5.039 4.480 -0.000 0.000 0.262 115 M C -2.163 174.130 176.300 -0.012 0.000 1.002 115 M CA -1.736 53.516 55.300 -0.081 0.000 1.084 115 M CB 0.175 32.708 32.600 -0.112 0.000 1.511 115 M HN -0.260 nan 8.290 nan 0.000 0.612 116 P HA 0.269 nan 4.420 nan 0.000 0.297 116 P C -0.815 176.516 177.300 0.051 0.000 1.307 116 P CA -0.106 63.014 63.100 0.033 0.000 0.773 116 P CB 0.906 32.627 31.700 0.035 0.000 1.265 117 Q N -0.299 119.531 119.800 0.050 0.000 2.178 117 Q HA -0.061 4.279 4.340 -0.000 0.000 0.195 117 Q C 1.685 177.720 176.000 0.059 0.000 0.960 117 Q CA 1.360 57.198 55.803 0.060 0.000 0.843 117 Q CB -0.503 28.264 28.738 0.049 0.000 0.927 117 Q HN 0.536 nan 8.270 nan 0.000 0.487 118 D N 0.536 120.964 120.400 0.048 0.000 2.393 118 D HA -0.163 4.477 4.640 -0.000 0.000 0.220 118 D C 0.037 176.375 176.300 0.062 0.000 0.974 118 D CA 0.477 54.504 54.000 0.045 0.000 0.931 118 D CB 0.009 40.828 40.800 0.033 0.000 0.889 118 D HN 0.118 nan 8.370 nan 0.000 0.512 119 L N 2.047 123.323 121.223 0.088 0.000 2.264 119 L HA 0.244 4.584 4.340 -0.000 0.000 0.287 119 L C 0.404 177.372 176.870 0.164 0.000 1.039 119 L CA -0.363 54.561 54.840 0.139 0.000 0.829 119 L CB 1.112 43.274 42.059 0.173 0.000 1.211 119 L HN -0.015 nan 8.230 nan 0.000 0.427 120 T N 1.403 116.028 114.554 0.118 0.000 2.891 120 T HA 0.519 4.869 4.350 -0.000 0.000 0.294 120 T C -0.362 174.340 174.700 0.005 0.000 1.065 120 T CA -0.436 61.706 62.100 0.069 0.000 0.936 120 T CB 0.838 69.713 68.868 0.012 0.000 1.415 120 T HN 0.331 nan 8.240 nan 0.000 0.572 121 F N 1.737 121.501 119.950 -0.310 0.000 2.553 121 F HA 0.560 5.087 4.527 0.000 0.000 0.335 121 F C -0.877 174.719 175.800 -0.339 0.000 1.148 121 F CA -1.505 56.109 58.000 -0.643 0.000 0.963 121 F CB 1.092 39.630 39.000 -0.770 0.000 1.217 121 F HN 0.626 nan 8.300 nan 0.000 0.441 122 N N 4.530 122.702 118.700 -0.880 0.000 2.414 122 N HA 0.502 5.242 4.740 -0.000 0.000 0.256 122 N C 0.336 175.212 175.510 -1.057 0.000 1.029 122 N CA 0.461 53.069 53.050 -0.738 0.000 0.948 122 N CB 1.767 40.054 38.487 -0.334 0.000 1.102 122 N HN 0.757 nan 8.380 nan 0.000 0.496 123 A N 3.056 125.337 122.820 -0.899 0.000 1.861 123 A HA 0.168 4.488 4.320 -0.000 0.000 0.212 123 A C 1.518 178.959 177.584 -0.237 0.000 1.199 123 A CA 0.994 52.687 52.037 -0.573 0.000 0.613 123 A CB -0.976 17.840 19.000 -0.307 0.000 0.846 123 A HN 0.641 nan 8.150 nan 0.000 0.446 124 G N 1.087 109.775 108.800 -0.186 0.000 3.337 124 G HA2 0.311 4.271 3.960 -0.000 0.000 0.226 124 G HA3 0.311 4.271 3.960 -0.000 0.000 0.226 124 G C 0.432 175.282 174.900 -0.084 0.000 1.295 124 G CA 0.616 45.656 45.100 -0.100 0.000 1.427 124 G HN 0.655 nan 8.290 nan 0.000 0.535 125 S N -1.008 114.638 115.700 -0.090 0.000 2.638 125 S HA 0.557 5.027 4.470 -0.000 0.000 0.298 125 S C -0.496 174.098 174.600 -0.010 0.000 1.111 125 S CA -1.075 57.094 58.200 -0.052 0.000 1.027 125 S CB 2.360 65.523 63.200 -0.062 0.000 1.064 125 S HN 0.227 nan 8.310 nan 0.000 0.525 126 N N 1.723 120.425 118.700 0.003 0.000 2.594 126 N HA 0.350 5.090 4.740 -0.000 0.000 0.280 126 N C -2.698 172.826 175.510 0.023 0.000 1.156 126 N CA -0.984 52.076 53.050 0.018 0.000 0.831 126 N CB 1.061 39.554 38.487 0.011 0.000 1.379 126 N HN 0.670 nan 8.380 nan 0.000 0.536 127 P HA 0.382 nan 4.420 nan 0.000 0.276 127 P C -2.889 174.455 177.300 0.074 0.000 1.252 127 P CA -1.084 62.049 63.100 0.055 0.000 0.802 127 P CB 0.147 31.883 31.700 0.059 0.000 1.035 128 P HA -0.000 nan 4.420 nan 0.000 0.261 128 P C 0.005 177.441 177.300 0.227 0.000 1.173 128 P CA 0.698 63.899 63.100 0.167 0.000 0.760 128 P CB 0.239 32.086 31.700 0.245 0.000 0.783 129 S N 2.269 118.095 115.700 0.209 0.000 2.903 129 S HA 0.676 5.146 4.470 -0.000 0.000 0.314 129 S C -1.652 173.157 174.600 0.350 0.000 1.177 129 S CA -0.605 57.772 58.200 0.294 0.000 0.859 129 S CB 1.033 64.323 63.200 0.150 0.000 1.265 129 S HN 0.221 nan 8.310 nan 0.000 0.584 130 Y N 0.705 121.121 120.300 0.193 0.000 2.331 130 Y HA 0.504 5.054 4.550 -0.000 0.000 0.326 130 Y C -0.057 175.906 175.900 0.105 0.000 1.020 130 Y CA -0.454 57.769 58.100 0.205 0.000 1.136 130 Y CB 2.007 40.626 38.460 0.265 0.000 1.157 130 Y HN 0.679 nan 8.280 nan 0.000 0.444 131 Q N 1.344 121.220 119.800 0.127 0.000 2.215 131 Q HA 0.715 5.055 4.340 -0.000 0.000 0.256 131 Q C -0.522 175.530 176.000 0.086 0.000 0.972 131 Q CA -0.619 55.234 55.803 0.083 0.000 0.889 131 Q CB 2.427 31.176 28.738 0.019 0.000 1.281 131 Q HN 0.669 nan 8.270 nan 0.000 0.456 132 S N -0.745 114.993 115.700 0.064 0.000 2.900 132 S HA 0.349 4.819 4.470 -0.000 0.000 0.320 132 S C 0.491 175.110 174.600 0.031 0.000 1.130 132 S CA -0.366 57.866 58.200 0.054 0.000 0.863 132 S CB 1.301 64.536 63.200 0.059 0.000 1.295 132 S HN 0.582 nan 8.310 nan 0.000 0.596 133 S N 1.008 116.723 115.700 0.025 0.000 2.357 133 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 133 S C 1.336 175.943 174.600 0.013 0.000 1.031 133 S CA 1.483 59.693 58.200 0.015 0.000 0.982 133 S CB -0.368 62.839 63.200 0.012 0.000 0.853 133 S HN 0.784 nan 8.310 nan 0.000 0.458 134 E N -0.323 119.886 120.200 0.014 0.000 2.541 134 E HA 0.220 4.570 4.350 -0.000 0.000 0.219 134 E C -0.669 175.940 176.600 0.014 0.000 0.922 134 E CA -0.203 56.204 56.400 0.011 0.000 1.095 134 E CB 0.304 30.008 29.700 0.006 0.000 1.112 134 E HN 0.189 nan 8.360 nan 0.000 0.516 135 D N 1.090 121.503 120.400 0.023 0.000 2.217 135 D HA 0.407 5.047 4.640 -0.000 0.000 0.248 135 D C -0.816 175.510 176.300 0.042 0.000 1.008 135 D CA -0.550 53.467 54.000 0.028 0.000 0.914 135 D CB 2.842 43.661 40.800 0.032 0.000 1.182 135 D HN -0.123 nan 8.370 nan 0.000 0.451 136 V N 2.579 122.517 119.914 0.039 0.000 2.577 136 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 136 V C -0.308 175.814 176.094 0.047 0.000 1.052 136 V CA -0.594 61.739 62.300 0.055 0.000 0.891 136 V CB 1.712 33.557 31.823 0.037 0.000 1.017 136 V HN 0.390 nan 8.190 nan 0.000 0.436 137 I N 4.558 125.179 120.570 0.085 0.000 2.362 137 I HA 0.709 4.879 4.170 -0.000 0.000 0.289 137 I C 0.394 176.561 176.117 0.083 0.000 0.994 137 I CA 0.243 61.556 61.300 0.023 0.000 1.158 137 I CB 2.041 40.015 38.000 -0.043 0.000 1.315 137 I HN 0.668 nan 8.210 nan 0.000 0.451 138 T N 4.186 118.752 114.554 0.019 0.000 2.584 138 T HA 0.464 4.814 4.350 -0.000 0.000 0.273 138 T C 1.256 175.965 174.700 0.015 0.000 0.978 138 T CA -0.645 61.497 62.100 0.071 0.000 1.159 138 T CB 0.605 69.519 68.868 0.076 0.000 1.556 138 T HN 0.255 nan 8.240 nan 0.000 0.472 139 I N 1.302 121.898 120.570 0.042 0.000 2.704 139 I HA -0.246 3.924 4.170 -0.000 0.000 0.162 139 I C 2.429 178.541 176.117 -0.009 0.000 0.923 139 I CA 1.240 62.557 61.300 0.028 0.000 1.277 139 I CB -0.382 37.640 38.000 0.037 0.000 1.025 139 I HN 0.496 nan 8.210 nan 0.000 0.395 140 K N 1.329 121.727 120.400 -0.003 0.000 2.293 140 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 140 K C 0.890 177.469 176.600 -0.036 0.000 1.045 140 K CA 0.910 57.189 56.287 -0.014 0.000 0.933 140 K CB -1.093 31.404 32.500 -0.006 0.000 0.736 140 K HN 0.640 nan 8.250 nan 0.000 0.463 141 S N 1.983 117.652 115.700 -0.051 0.000 2.593 141 S HA -0.004 4.466 4.470 -0.000 0.000 0.300 141 S C 0.153 174.691 174.600 -0.104 0.000 1.267 141 S CA -0.224 57.931 58.200 -0.075 0.000 1.065 141 S CB 0.272 63.418 63.200 -0.090 0.000 0.807 141 S HN 0.124 nan 8.310 nan 0.000 0.499 142 R N 2.174 122.628 120.500 -0.078 0.000 2.308 142 R HA 0.562 4.902 4.340 -0.000 0.000 0.305 142 R C -0.172 176.074 176.300 -0.091 0.000 1.053 142 R CA -0.204 55.852 56.100 -0.073 0.000 0.957 142 R CB 0.490 30.765 30.300 -0.042 0.000 1.022 142 R HN 0.640 nan 8.270 nan 0.000 0.461 143 I N 1.485 121.996 120.570 -0.099 0.000 2.957 143 I HA 0.456 4.626 4.170 -0.000 0.000 0.310 143 I C -0.134 175.972 176.117 -0.019 0.000 1.063 143 I CA -1.181 60.066 61.300 -0.089 0.000 1.033 143 I CB 2.306 40.198 38.000 -0.179 0.000 1.230 143 I HN 0.418 nan 8.210 nan 0.000 0.447 144 R N 3.163 123.670 120.500 0.011 0.000 2.409 144 R HA 0.701 5.041 4.340 -0.000 0.000 0.313 144 R C -2.000 174.339 176.300 0.064 0.000 0.953 144 R CA -0.372 55.752 56.100 0.040 0.000 0.849 144 R CB 1.559 31.884 30.300 0.041 0.000 1.171 144 R HN 0.468 nan 8.270 nan 0.000 0.458 145 V N 3.874 123.835 119.914 0.079 0.000 2.769 145 V HA 0.395 4.515 4.120 -0.000 0.000 0.312 145 V C -0.410 175.732 176.094 0.080 0.000 1.058 145 V CA -0.876 61.478 62.300 0.089 0.000 0.952 145 V CB 1.968 33.857 31.823 0.111 0.000 1.019 145 V HN 0.680 nan 8.190 nan 0.000 0.445 146 K N 3.704 124.145 120.400 0.067 0.000 2.334 146 K HA 0.491 4.811 4.320 -0.000 0.000 0.265 146 K C -0.641 175.993 176.600 0.058 0.000 1.039 146 K CA -0.532 55.793 56.287 0.063 0.000 0.920 146 K CB 0.627 33.158 32.500 0.052 0.000 1.160 146 K HN 0.646 nan 8.250 nan 0.000 0.451 147 I N 5.466 126.080 120.570 0.073 0.000 2.705 147 I HA -0.095 4.075 4.170 -0.000 0.000 0.291 147 I C 1.329 177.481 176.117 0.058 0.000 1.146 147 I CA 0.007 61.350 61.300 0.070 0.000 1.383 147 I CB 0.370 38.423 38.000 0.089 0.000 1.454 147 I HN 0.704 nan 8.210 nan 0.000 0.581 148 E N 4.576 124.800 120.200 0.040 0.000 2.072 148 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 148 E C 0.994 177.617 176.600 0.037 0.000 0.985 148 E CA 0.565 56.984 56.400 0.032 0.000 0.801 148 E CB 0.237 29.946 29.700 0.015 0.000 0.750 148 E HN 0.775 nan 8.360 nan 0.000 0.452 149 G N -0.556 108.267 108.800 0.040 0.000 2.746 149 G HA2 0.379 4.339 3.960 -0.000 0.000 0.297 149 G HA3 0.379 4.339 3.960 -0.000 0.000 0.297 149 G C -1.258 173.665 174.900 0.038 0.000 1.426 149 G CA -0.557 44.566 45.100 0.038 0.000 0.989 149 G HN 0.064 nan 8.290 nan 0.000 0.520 150 C N 1.024 120.336 119.300 0.021 0.000 2.366 150 C HA 0.773 5.233 4.460 -0.000 0.000 0.345 150 C C 0.019 175.014 174.990 0.008 0.000 1.209 150 C CA -0.322 58.697 59.018 0.002 0.000 2.050 150 C CB 0.105 27.812 27.740 -0.054 0.000 2.359 150 C HN 0.541 nan 8.230 nan 0.000 0.527 151 I N 3.473 124.059 120.570 0.027 0.000 2.517 151 I HA 0.220 4.390 4.170 -0.000 0.000 0.280 151 I C 0.233 176.377 176.117 0.045 0.000 1.061 151 I CA 0.081 61.407 61.300 0.042 0.000 1.091 151 I CB 1.194 39.241 38.000 0.077 0.000 1.205 151 I HN 0.666 nan 8.210 nan 0.000 0.459 152 S N 5.098 120.802 115.700 0.007 0.000 2.585 152 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 152 S C -0.389 174.229 174.600 0.031 0.000 1.339 152 S CA -0.417 57.784 58.200 0.001 0.000 1.028 152 S CB 1.846 65.025 63.200 -0.034 0.000 0.906 152 S HN 0.747 nan 8.310 nan 0.000 0.528 153 Q N 1.792 121.612 119.800 0.034 0.000 2.507 153 Q HA 0.374 4.714 4.340 -0.000 0.000 0.242 153 Q C -0.282 175.734 176.000 0.027 0.000 0.911 153 Q CA -0.521 55.310 55.803 0.048 0.000 1.019 153 Q CB 1.003 29.807 28.738 0.110 0.000 1.523 153 Q HN 0.789 nan 8.270 nan 0.000 0.459 154 V N 1.858 121.777 119.914 0.008 0.000 0.688 154 V HA -0.418 3.702 4.120 -0.000 0.000 0.092 154 V C 0.449 176.518 176.094 -0.043 0.000 0.822 154 V CA 2.185 64.480 62.300 -0.008 0.000 3.107 154 V CB -1.906 29.921 31.823 0.007 0.000 0.215 154 V HN 1.189 nan 8.190 nan 0.000 0.140 155 S N 1.025 116.690 115.700 -0.059 0.000 2.256 155 S HA 0.725 5.195 4.470 -0.000 0.000 0.210 155 S C -0.442 174.043 174.600 -0.193 0.000 1.329 155 S CA 0.487 58.606 58.200 -0.135 0.000 1.267 155 S CB 0.678 63.813 63.200 -0.109 0.000 1.086 155 S HN 2.256 nan 8.310 nan 0.000 0.468 156 S N 0.391 115.991 115.700 -0.167 0.000 2.663 156 S HA 0.693 5.163 4.470 -0.000 0.000 0.264 156 S C -1.557 173.049 174.600 0.010 0.000 1.112 156 S CA -1.095 57.056 58.200 -0.082 0.000 0.823 156 S CB 0.395 63.587 63.200 -0.013 0.000 1.111 156 S HN 0.440 nan 8.310 nan 0.000 0.476 157 I N 1.528 122.110 120.570 0.020 0.000 2.644 157 I HA 0.452 4.621 4.170 -0.000 0.000 0.291 157 I C -1.066 174.854 176.117 -0.329 0.000 1.180 157 I CA -0.493 60.763 61.300 -0.073 0.000 1.040 157 I CB 2.163 40.179 38.000 0.027 0.000 1.255 157 I HN 0.692 nan 8.210 nan 0.000 0.422 158 H N 3.713 122.817 119.070 0.058 0.000 2.737 158 H HA 0.908 5.464 4.556 -0.000 0.000 0.358 158 H C -0.628 174.727 175.328 0.045 0.000 1.187 158 H CA -0.891 55.192 56.048 0.058 0.000 1.221 158 H CB 2.472 32.268 29.762 0.056 0.000 1.799 158 H HN 0.721 nan 8.280 nan 0.000 0.568 159 A N 1.029 123.969 122.820 0.201 0.000 2.597 159 A HA 0.484 4.804 4.320 -0.000 0.000 0.292 159 A C -1.453 176.220 177.584 0.148 0.000 1.057 159 A CA -0.632 51.483 52.037 0.131 0.000 0.674 159 A CB 1.051 20.094 19.000 0.071 0.000 1.278 159 A HN 0.497 nan 8.150 nan 0.000 0.416 160 I N 1.053 121.683 120.570 0.101 0.000 2.412 160 I HA 0.636 4.806 4.170 -0.000 0.000 0.296 160 I C 0.716 176.844 176.117 0.019 0.000 0.987 160 I CA -0.506 60.831 61.300 0.061 0.000 1.180 160 I CB 2.114 40.140 38.000 0.044 0.000 1.340 160 I HN 0.818 nan 8.210 nan 0.000 0.455 161 G N 2.976 111.761 108.800 -0.025 0.000 2.533 161 G HA2 0.677 4.637 3.960 -0.000 0.000 0.304 161 G HA3 0.677 4.637 3.960 -0.000 0.000 0.304 161 G C -1.001 173.858 174.900 -0.068 0.000 1.263 161 G CA -0.465 44.627 45.100 -0.012 0.000 0.964 161 G HN 0.634 nan 8.290 nan 0.000 0.479 162 S N -1.106 114.576 115.700 -0.031 0.000 2.689 162 S HA 0.709 5.179 4.470 -0.000 0.000 0.306 162 S C 0.264 174.863 174.600 -0.001 0.000 1.104 162 S CA -0.734 57.438 58.200 -0.046 0.000 0.973 162 S CB 1.673 64.854 63.200 -0.030 0.000 1.121 162 S HN 1.217 nan 8.310 nan 0.000 0.523 163 I N -2.845 117.724 120.570 -0.003 0.000 3.336 163 I HA 0.481 4.651 4.170 -0.000 0.000 0.323 163 I C 0.489 176.617 176.117 0.020 0.000 1.520 163 I CA -0.460 60.861 61.300 0.035 0.000 0.959 163 I CB 0.216 38.267 38.000 0.085 0.000 1.463 163 I HN 0.630 nan 8.210 nan 0.000 0.571 164 K N 1.101 121.505 120.400 0.008 0.000 2.374 164 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 164 K C 0.532 177.139 176.600 0.011 0.000 1.023 164 K CA 0.055 56.346 56.287 0.006 0.000 1.103 164 K CB 0.609 33.110 32.500 0.000 0.000 0.848 164 K HN 0.353 nan 8.250 nan 0.000 0.528 165 E N 0.834 121.047 120.200 0.022 0.000 2.790 165 E HA 0.103 4.452 4.350 -0.000 0.000 0.256 165 E C -0.300 176.313 176.600 0.022 0.000 1.246 165 E CA -0.236 56.183 56.400 0.033 0.000 1.041 165 E CB 0.440 30.174 29.700 0.056 0.000 1.272 165 E HN 0.144 nan 8.360 nan 0.000 0.603 166 D N -0.544 119.880 120.400 0.040 0.000 2.423 166 D HA 0.091 4.731 4.640 -0.000 0.000 0.255 166 D C -0.190 176.138 176.300 0.047 0.000 1.174 166 D CA -0.231 53.729 54.000 -0.066 0.000 1.008 166 D CB 0.341 41.067 40.800 -0.124 0.000 1.101 166 D HN 0.373 nan 8.370 nan 0.000 0.516 167 Y N -1.054 119.252 120.300 0.011 0.000 3.305 167 Y HA -0.233 4.317 4.550 0.000 0.000 0.214 167 Y C -0.139 175.768 175.900 0.012 0.000 1.185 167 Y CA 0.172 58.277 58.100 0.009 0.000 1.326 167 Y CB -1.606 36.859 38.460 0.007 0.000 1.367 167 Y HN 0.171 nan 8.280 nan 0.000 0.588 168 L N -0.664 120.604 121.223 0.075 0.000 2.438 168 L HA 0.805 5.144 4.340 -0.000 0.000 0.270 168 L C 0.604 177.496 176.870 0.037 0.000 0.972 168 L CA 0.039 54.918 54.840 0.065 0.000 0.831 168 L CB 2.207 44.305 42.059 0.065 0.000 1.273 168 L HN 0.350 nan 8.230 nan 0.000 0.405 169 G N 1.758 110.581 108.800 0.038 0.000 2.480 169 G HA2 0.377 4.337 3.960 -0.000 0.000 0.109 169 G HA3 0.377 4.337 3.960 -0.000 0.000 0.109 169 G C -1.342 173.558 174.900 0.000 0.000 1.172 169 G CA 0.142 45.257 45.100 0.026 0.000 1.091 169 G HN 0.788 nan 8.290 nan 0.000 0.464 170 A N -0.492 122.321 122.820 -0.011 0.000 2.274 170 A HA 0.945 5.265 4.320 -0.000 0.000 0.297 170 A C 0.230 177.807 177.584 -0.012 0.000 1.191 170 A CA 0.233 52.253 52.037 -0.028 0.000 0.889 170 A CB 0.119 19.101 19.000 -0.031 0.000 1.294 170 A HN 1.590 nan 8.150 nan 0.000 0.506 171 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 37.999 38.000 -0.002 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494