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 2ja8_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 0.000 176.560 176.300 0.433 0.000 1.140 1 M CA 0.000 55.392 55.300 0.153 0.000 0.988 1 M CB 0.000 32.804 32.600 0.340 0.000 1.302 2 F N 1.603 121.622 119.950 0.116 0.000 2.389 2 F HA 0.591 5.118 4.527 -0.000 0.000 0.337 2 F C 0.120 175.996 175.800 0.126 0.000 1.112 2 F CA 0.193 58.382 58.000 0.314 0.000 1.192 2 F CB 0.471 39.556 39.000 0.141 0.000 1.185 2 F HN -0.071 nan 8.300 nan 0.000 0.552 3 F N 2.002 122.136 119.950 0.307 0.000 2.639 3 F HA 0.618 5.145 4.527 -0.000 0.000 0.339 3 F C -0.267 175.626 175.800 0.156 0.000 1.071 3 F CA -1.176 56.943 58.000 0.199 0.000 0.994 3 F CB 1.208 40.302 39.000 0.157 0.000 1.341 3 F HN 0.048 nan 8.300 nan 0.000 0.498 4 I N 2.047 122.810 120.570 0.322 0.000 2.623 4 I HA 0.219 4.389 4.170 -0.000 0.000 0.275 4 I C -0.856 175.352 176.117 0.152 0.000 1.108 4 I CA -0.581 60.827 61.300 0.180 0.000 1.120 4 I CB 1.126 39.197 38.000 0.118 0.000 1.249 4 I HN 0.327 nan 8.210 nan 0.000 0.500 5 K N 3.655 124.131 120.400 0.126 0.000 2.098 5 K HA 0.351 4.671 4.320 -0.000 0.000 0.258 5 K C -0.641 175.954 176.600 -0.008 0.000 0.973 5 K CA -0.339 56.002 56.287 0.090 0.000 0.898 5 K CB 0.941 33.517 32.500 0.127 0.000 1.057 5 K HN 0.213 nan 8.250 nan 0.000 0.447 6 D N 4.058 124.462 120.400 0.006 0.000 2.359 6 D HA 0.265 4.905 4.640 -0.000 0.000 0.230 6 D C -0.270 176.009 176.300 -0.035 0.000 1.118 6 D CA -0.105 53.870 54.000 -0.042 0.000 0.844 6 D CB 0.609 41.415 40.800 0.010 0.000 1.059 6 D HN 0.341 nan 8.370 nan 0.000 0.493 7 L N 0.696 121.822 121.223 -0.161 0.000 2.235 7 L HA 0.639 4.979 4.340 -0.000 0.000 0.260 7 L C 0.349 177.369 176.870 0.251 0.000 1.025 7 L CA -0.875 53.942 54.840 -0.038 0.000 0.836 7 L CB 1.697 43.645 42.059 -0.186 0.000 1.395 7 L HN 0.295 nan 8.230 nan 0.000 0.443 8 S N 0.387 116.257 115.700 0.284 0.000 2.570 8 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 8 S C -1.388 173.236 174.600 0.040 0.000 1.149 8 S CA -0.739 57.578 58.200 0.195 0.000 0.837 8 S CB 2.343 65.605 63.200 0.102 0.000 1.124 8 S HN 0.585 nan 8.310 nan 0.000 0.465 9 L N 0.921 122.098 121.223 -0.077 0.000 2.466 9 L HA 0.712 5.052 4.340 -0.000 0.000 0.258 9 L C -2.066 174.765 176.870 -0.066 0.000 0.973 9 L CA -0.447 54.328 54.840 -0.109 0.000 0.826 9 L CB 2.204 44.127 42.059 -0.226 0.000 1.372 9 L HN 0.794 nan 8.230 nan 0.000 0.409 10 N N 4.466 123.147 118.700 -0.032 0.000 2.444 10 N HA 0.592 5.332 4.740 -0.000 0.000 0.262 10 N C -1.088 174.433 175.510 0.019 0.000 0.974 10 N CA -0.090 52.963 53.050 0.005 0.000 0.933 10 N CB 1.439 39.930 38.487 0.006 0.000 1.137 10 N HN 0.584 nan 8.380 nan 0.000 0.498 11 I N 0.534 121.143 120.570 0.065 0.000 2.412 11 I HA 0.288 4.458 4.170 -0.000 0.000 0.296 11 I C 0.372 176.569 176.117 0.134 0.000 0.987 11 I CA -0.606 60.747 61.300 0.089 0.000 1.180 11 I CB 1.714 39.774 38.000 0.100 0.000 1.340 11 I HN 0.130 nan 8.210 nan 0.000 0.455 12 T N 6.891 121.503 114.554 0.097 0.000 2.853 12 T HA 0.377 4.727 4.350 -0.000 0.000 0.317 12 T C -0.222 174.544 174.700 0.109 0.000 1.059 12 T CA -0.296 61.855 62.100 0.085 0.000 0.954 12 T CB 0.191 69.082 68.868 0.038 0.000 0.994 12 T HN 0.312 nan 8.240 nan 0.000 0.479 13 L N 4.139 125.468 121.223 0.177 0.000 2.305 13 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 13 L C 0.371 177.352 176.870 0.185 0.000 1.085 13 L CA -0.769 54.169 54.840 0.163 0.000 0.813 13 L CB 0.670 42.881 42.059 0.252 0.000 1.157 13 L HN 0.658 nan 8.230 nan 0.000 0.436 14 H N 6.326 125.305 119.070 -0.151 0.000 2.652 14 H HA 0.217 4.773 4.556 -0.000 0.000 0.349 14 H C -2.050 173.271 175.328 -0.011 0.000 1.099 14 H CA -1.735 54.197 56.048 -0.192 0.000 1.417 14 H CB 1.302 30.778 29.762 -0.477 0.000 1.457 14 H HN 0.340 nan 8.280 nan 0.000 0.568 15 P HA -0.233 nan 4.420 nan 0.000 0.218 15 P C 1.674 178.673 177.300 -0.502 0.000 1.146 15 P CA 1.732 64.300 63.100 -0.888 0.000 0.820 15 P CB 0.153 31.305 31.700 -0.914 0.000 0.778 16 S N -0.760 114.366 115.700 -0.958 0.000 2.414 16 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 16 S C 1.262 175.965 174.600 0.171 0.000 1.055 16 S CA 1.445 59.446 58.200 -0.331 0.000 1.174 16 S CB -1.202 61.877 63.200 -0.201 0.000 1.087 16 S HN 0.175 nan 8.310 nan 0.000 0.428 17 F N 0.383 120.322 119.950 -0.019 0.000 2.708 17 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 17 F C 0.337 176.189 175.800 0.087 0.000 1.289 17 F CA -0.591 57.390 58.000 -0.032 0.000 1.444 17 F CB -0.511 38.319 39.000 -0.283 0.000 1.086 17 F HN 0.137 nan 8.300 nan 0.000 0.528 18 F N 1.301 121.287 119.950 0.060 0.000 2.740 18 F HA 0.201 4.728 4.527 -0.000 0.000 0.294 18 F C 1.732 177.561 175.800 0.048 0.000 1.225 18 F CA -0.883 57.146 58.000 0.049 0.000 1.426 18 F CB -1.093 37.911 39.000 0.006 0.000 1.021 18 F HN -0.067 nan 8.300 nan 0.000 0.508 19 G N 1.617 110.524 108.800 0.178 0.000 2.335 19 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.285 19 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.285 19 G C -0.825 174.115 174.900 0.067 0.000 1.448 19 G CA -0.038 45.126 45.100 0.107 0.000 1.070 19 G HN 0.207 nan 8.290 nan 0.000 0.564 20 P HA 0.135 nan 4.420 nan 0.000 0.218 20 P C 0.591 177.899 177.300 0.014 0.000 1.151 20 P CA 0.374 63.491 63.100 0.028 0.000 0.850 20 P CB 0.637 32.353 31.700 0.026 0.000 0.801 21 R N 0.445 120.955 120.500 0.016 0.000 2.575 21 R HA 0.336 4.676 4.340 -0.000 0.000 0.281 21 R C 0.888 177.198 176.300 0.016 0.000 1.272 21 R CA -0.255 55.851 56.100 0.009 0.000 1.417 21 R CB 0.172 30.479 30.300 0.012 0.000 1.121 21 R HN 0.284 nan 8.270 nan 0.000 0.583 22 M N 1.343 120.933 119.600 -0.017 0.000 2.384 22 M HA -0.037 4.443 4.480 -0.000 0.000 0.258 22 M C 1.862 178.118 176.300 -0.074 0.000 1.130 22 M CA 1.328 56.601 55.300 -0.044 0.000 1.187 22 M CB 0.046 32.566 32.600 -0.134 0.000 1.307 22 M HN 0.310 nan 8.290 nan 0.000 0.468 23 K N 0.348 120.674 120.400 -0.123 0.000 2.071 23 K HA -0.363 3.957 4.320 -0.000 0.000 0.217 23 K C 1.983 178.535 176.600 -0.079 0.000 1.054 23 K CA 2.720 58.923 56.287 -0.141 0.000 0.937 23 K CB -0.344 32.100 32.500 -0.093 0.000 0.719 23 K HN 0.397 nan 8.250 nan 0.000 0.454 24 Q N -0.188 119.600 119.800 -0.020 0.000 2.029 24 Q HA -0.262 4.078 4.340 -0.000 0.000 0.209 24 Q C 1.961 177.958 176.000 -0.005 0.000 0.999 24 Q CA 2.430 58.239 55.803 0.011 0.000 0.857 24 Q CB -0.740 28.009 28.738 0.019 0.000 0.926 24 Q HN 0.551 nan 8.270 nan 0.000 0.415 25 Y N 0.034 120.287 120.300 -0.078 0.000 2.128 25 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 25 Y C 1.888 177.743 175.900 -0.076 0.000 1.154 25 Y CA 1.862 59.914 58.100 -0.078 0.000 1.149 25 Y CB -0.172 38.236 38.460 -0.086 0.000 0.976 25 Y HN 0.182 nan 8.280 nan 0.000 0.505 26 L N 0.209 121.514 121.223 0.137 0.000 1.941 26 L HA -0.386 3.954 4.340 -0.000 0.000 0.224 26 L C 2.472 179.289 176.870 -0.089 0.000 1.081 26 L CA 2.279 57.119 54.840 0.000 0.000 0.784 26 L CB -0.832 41.089 42.059 -0.231 0.000 0.894 26 L HN 0.261 nan 8.230 nan 0.000 0.436 27 K N -0.695 119.607 120.400 -0.164 0.000 2.030 27 K HA -0.269 4.051 4.320 -0.000 0.000 0.222 27 K C 1.872 178.360 176.600 -0.187 0.000 1.056 27 K CA 2.517 58.658 56.287 -0.244 0.000 0.957 27 K CB -0.732 31.558 32.500 -0.350 0.000 0.727 27 K HN 0.381 nan 8.250 nan 0.000 0.452 28 T N 1.013 115.476 114.554 -0.152 0.000 2.653 28 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 28 T C 1.867 176.455 174.700 -0.188 0.000 1.037 28 T CA 2.125 64.117 62.100 -0.180 0.000 1.159 28 T CB -0.205 68.441 68.868 -0.370 0.000 0.859 28 T HN 0.303 nan 8.240 nan 0.000 0.449 29 K N 0.099 120.391 120.400 -0.179 0.000 2.155 29 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 29 K C 2.146 178.705 176.600 -0.068 0.000 1.052 29 K CA 0.408 56.656 56.287 -0.065 0.000 0.948 29 K CB -0.284 32.291 32.500 0.126 0.000 0.728 29 K HN 0.145 nan 8.250 nan 0.000 0.448 30 L N 1.597 122.750 121.223 -0.116 0.000 1.978 30 L HA -0.240 4.100 4.340 -0.000 0.000 0.218 30 L C 1.750 178.535 176.870 -0.142 0.000 1.075 30 L CA 1.869 56.600 54.840 -0.182 0.000 0.767 30 L CB -0.626 41.271 42.059 -0.269 0.000 0.890 30 L HN 0.219 nan 8.230 nan 0.000 0.434 31 L N -0.872 120.286 121.223 -0.108 0.000 2.127 31 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 31 L C 2.479 179.331 176.870 -0.030 0.000 1.089 31 L CA 1.631 56.444 54.840 -0.045 0.000 0.757 31 L CB -0.951 41.103 42.059 -0.008 0.000 0.899 31 L HN 0.436 nan 8.230 nan 0.000 0.434 32 E N 0.391 120.566 120.200 -0.042 0.000 2.153 32 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 32 E C 1.130 177.719 176.600 -0.019 0.000 0.988 32 E CA 0.995 57.380 56.400 -0.024 0.000 0.811 32 E CB 0.038 29.726 29.700 -0.021 0.000 0.746 32 E HN 0.521 nan 8.360 nan 0.000 0.466 33 E N -0.170 120.011 120.200 -0.031 0.000 2.496 33 E HA 0.080 4.430 4.350 -0.000 0.000 0.202 33 E C 0.170 176.744 176.600 -0.043 0.000 1.021 33 E CA -0.287 56.093 56.400 -0.033 0.000 1.015 33 E CB 0.899 30.579 29.700 -0.034 0.000 1.102 33 E HN -0.021 nan 8.360 nan 0.000 0.452 34 V N -0.604 119.294 119.914 -0.026 0.000 4.454 34 V HA -0.030 4.090 4.120 -0.000 0.000 0.159 34 V C -0.060 176.053 176.094 0.033 0.000 1.262 34 V CA -0.332 61.971 62.300 0.006 0.000 1.223 34 V CB 0.305 32.147 31.823 0.032 0.000 1.452 34 V HN 0.110 nan 8.190 nan 0.000 0.595 35 E N 1.868 122.097 120.200 0.050 0.000 2.603 35 E HA 0.290 4.640 4.350 -0.000 0.000 0.242 35 E C 0.972 177.593 176.600 0.035 0.000 1.083 35 E CA 1.047 57.482 56.400 0.059 0.000 0.950 35 E CB -0.241 29.497 29.700 0.063 0.000 0.952 35 E HN 0.813 nan 8.360 nan 0.000 0.498 36 G N 2.736 111.555 108.800 0.031 0.000 2.192 36 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.193 36 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.193 36 G C 0.458 175.327 174.900 -0.051 0.000 0.999 36 G CA 0.114 45.217 45.100 0.005 0.000 0.659 36 G HN 0.633 nan 8.290 nan 0.000 0.503 37 S N -1.253 114.417 115.700 -0.050 0.000 2.640 37 S HA 0.733 5.203 4.470 -0.000 0.000 0.262 37 S C 0.253 174.750 174.600 -0.173 0.000 1.232 37 S CA 0.079 58.226 58.200 -0.088 0.000 0.988 37 S CB 2.088 65.256 63.200 -0.053 0.000 1.034 37 S HN 1.600 nan 8.310 nan 0.000 0.569 38 C N -0.007 119.188 119.300 -0.174 0.000 3.090 38 C HA 0.797 5.257 4.460 -0.000 0.000 0.347 38 C C -0.548 174.380 174.990 -0.103 0.000 1.147 38 C CA -0.004 58.868 59.018 -0.243 0.000 1.305 38 C CB 0.847 28.308 27.740 -0.465 0.000 1.692 38 C HN 1.149 nan 8.230 nan 0.000 0.506 39 T N 2.061 116.591 114.554 -0.040 0.000 2.754 39 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 39 T C 0.740 175.432 174.700 -0.012 0.000 1.205 39 T CA 0.177 62.296 62.100 0.031 0.000 1.009 39 T CB 1.426 70.418 68.868 0.207 0.000 1.368 39 T HN 0.921 nan 8.240 nan 0.000 0.509 40 G N -0.273 108.508 108.800 -0.031 0.000 2.719 40 G HA2 0.087 4.047 3.960 -0.000 0.000 0.211 40 G HA3 0.087 4.047 3.960 -0.000 0.000 0.211 40 G C 0.844 175.630 174.900 -0.190 0.000 1.140 40 G CA -0.055 44.982 45.100 -0.105 0.000 0.790 40 G HN 0.548 nan 8.290 nan 0.000 0.529 41 K N -0.564 119.720 120.400 -0.194 0.000 2.387 41 K HA 0.350 4.670 4.320 -0.000 0.000 0.198 41 K C 0.163 176.139 176.600 -1.039 0.000 1.022 41 K CA -0.002 55.971 56.287 -0.524 0.000 1.128 41 K CB 0.244 32.446 32.500 -0.497 0.000 0.853 41 K HN 0.385 nan 8.250 nan 0.000 0.523 42 F N -1.271 118.600 119.950 -0.131 0.000 2.828 42 F HA 0.147 4.674 4.527 -0.000 0.000 0.368 42 F C 1.187 176.908 175.800 -0.130 0.000 0.877 42 F CA 0.046 57.971 58.000 -0.125 0.000 1.071 42 F CB 0.674 39.633 39.000 -0.069 0.000 1.006 42 F HN 0.097 nan 8.300 nan 0.000 0.598 43 G N 0.686 109.507 108.800 0.035 0.000 2.528 43 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.262 43 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.262 43 G C -0.888 174.088 174.900 0.127 0.000 1.200 43 G CA -0.326 44.790 45.100 0.027 0.000 0.951 43 G HN 0.072 nan 8.290 nan 0.000 0.566 44 Y N 0.791 121.063 120.300 -0.047 0.000 2.531 44 Y HA 0.459 5.009 4.550 -0.000 0.000 0.347 44 Y C 1.226 177.163 175.900 0.062 0.000 1.024 44 Y CA -0.614 57.508 58.100 0.037 0.000 1.306 44 Y CB 0.520 39.056 38.460 0.126 0.000 1.149 44 Y HN 0.327 nan 8.280 nan 0.000 0.527 45 I N 5.816 126.465 120.570 0.132 0.000 2.371 45 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 45 I C 0.621 176.813 176.117 0.125 0.000 1.028 45 I CA 0.302 61.668 61.300 0.110 0.000 1.345 45 I CB 1.131 39.170 38.000 0.064 0.000 1.407 45 I HN 0.777 nan 8.210 nan 0.000 0.501 46 L N 5.604 126.908 121.223 0.135 0.000 2.624 46 L HA 0.261 4.601 4.340 -0.000 0.000 0.222 46 L C 0.354 177.294 176.870 0.116 0.000 1.046 46 L CA 0.468 55.389 54.840 0.134 0.000 0.872 46 L CB 0.716 42.863 42.059 0.148 0.000 1.190 46 L HN 0.561 nan 8.230 nan 0.000 0.487 47 C N 0.519 119.889 119.300 0.116 0.000 2.871 47 C HA 0.491 4.951 4.460 -0.000 0.000 0.378 47 C C -0.535 174.519 174.990 0.106 0.000 1.052 47 C CA -0.844 58.240 59.018 0.110 0.000 1.250 47 C CB 1.042 28.846 27.740 0.107 0.000 1.689 47 C HN -0.003 nan 8.230 nan 0.000 0.506 48 V N 7.465 127.455 119.914 0.127 0.000 2.455 48 V HA 0.265 4.385 4.120 -0.000 0.000 0.273 48 V C 0.629 176.793 176.094 0.117 0.000 1.045 48 V CA 0.040 62.425 62.300 0.142 0.000 0.976 48 V CB 0.405 32.339 31.823 0.186 0.000 0.993 48 V HN 0.729 nan 8.190 nan 0.000 0.475 49 L N 2.785 124.058 121.223 0.082 0.000 2.479 49 L HA 0.428 4.768 4.340 -0.000 0.000 0.249 49 L C 1.104 178.028 176.870 0.090 0.000 1.178 49 L CA -0.590 54.299 54.840 0.080 0.000 0.811 49 L CB 0.072 42.163 42.059 0.054 0.000 1.187 49 L HN 0.642 nan 8.230 nan 0.000 0.480 50 D N -0.065 120.390 120.400 0.091 0.000 2.704 50 D HA -0.299 4.341 4.640 -0.000 0.000 0.232 50 D C 0.880 177.259 176.300 0.132 0.000 1.183 50 D CA 0.731 54.789 54.000 0.096 0.000 0.647 50 D CB -0.458 40.381 40.800 0.064 0.000 1.013 50 D HN 0.656 nan 8.370 nan 0.000 0.415 51 Y N 0.182 120.501 120.300 0.032 0.000 2.173 51 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 51 Y C 1.995 177.904 175.900 0.014 0.000 1.192 51 Y CA 2.361 60.476 58.100 0.025 0.000 1.176 51 Y CB 0.094 38.562 38.460 0.012 0.000 0.969 51 Y HN 0.204 nan 8.280 nan 0.000 0.519 52 D N 0.013 120.609 120.400 0.328 0.000 2.123 52 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 52 D C 0.617 176.972 176.300 0.093 0.000 0.976 52 D CA 1.139 55.277 54.000 0.231 0.000 0.831 52 D CB -0.316 40.577 40.800 0.156 0.000 0.974 52 D HN 0.560 nan 8.370 nan 0.000 0.469 53 N N 0.302 119.039 118.700 0.062 0.000 2.346 53 N HA 0.115 4.855 4.740 -0.000 0.000 0.225 53 N C -0.133 175.384 175.510 0.012 0.000 1.144 53 N CA -0.326 52.743 53.050 0.033 0.000 0.837 53 N CB 0.627 39.135 38.487 0.035 0.000 1.069 53 N HN 0.199 nan 8.380 nan 0.000 0.487 54 I N 0.968 121.524 120.570 -0.022 0.000 2.662 54 I HA -0.075 4.095 4.170 -0.000 0.000 0.285 54 I C 0.640 176.734 176.117 -0.038 0.000 1.161 54 I CA 0.251 61.525 61.300 -0.045 0.000 1.415 54 I CB 0.134 38.047 38.000 -0.146 0.000 1.385 54 I HN 0.058 nan 8.210 nan 0.000 0.552 55 D N 7.224 127.621 120.400 -0.006 0.000 2.348 55 D HA 0.181 4.821 4.640 -0.000 0.000 0.253 55 D C 0.716 177.006 176.300 -0.016 0.000 1.161 55 D CA 0.197 54.196 54.000 -0.001 0.000 0.876 55 D CB 1.196 42.010 40.800 0.024 0.000 1.160 55 D HN 0.415 nan 8.370 nan 0.000 0.459 56 I N 1.889 122.446 120.570 -0.023 0.000 3.616 56 I HA -0.014 4.156 4.170 -0.000 0.000 0.296 56 I C 0.810 176.967 176.117 0.066 0.000 1.226 56 I CA -0.104 61.180 61.300 -0.026 0.000 1.394 56 I CB 0.008 37.932 38.000 -0.126 0.000 1.171 56 I HN 0.436 nan 8.210 nan 0.000 0.442 57 Q N 0.902 120.737 119.800 0.058 0.000 0.317 57 Q HA -0.169 4.171 4.340 -0.000 0.000 0.301 57 Q C -0.199 175.889 176.000 0.145 0.000 1.090 57 Q CA 0.493 56.344 55.803 0.081 0.000 0.217 57 Q CB -0.451 28.333 28.738 0.076 0.000 5.644 57 Q HN 0.359 nan 8.270 nan 0.000 0.298 58 R N 0.227 120.795 120.500 0.112 0.000 2.347 58 R HA 0.380 4.720 4.340 -0.000 0.000 0.304 58 R C 0.354 176.706 176.300 0.087 0.000 1.072 58 R CA 0.545 56.718 56.100 0.122 0.000 0.980 58 R CB 0.697 31.029 30.300 0.054 0.000 0.986 58 R HN 0.509 nan 8.270 nan 0.000 0.448 59 G N 2.143 110.967 108.800 0.040 0.000 2.448 59 G HA2 0.320 4.280 3.960 -0.000 0.000 0.285 59 G HA3 0.320 4.280 3.960 -0.000 0.000 0.285 59 G C -0.669 173.944 174.900 -0.478 0.000 1.176 59 G CA -0.752 43.947 45.100 -0.669 0.000 0.852 59 G HN 0.631 nan 8.290 nan 0.000 0.530 60 R N 1.047 121.315 120.500 -0.386 0.000 2.532 60 R HA 0.575 4.915 4.340 -0.000 0.000 0.295 60 R C -0.475 175.711 176.300 -0.190 0.000 0.968 60 R CA -0.881 55.095 56.100 -0.206 0.000 0.916 60 R CB 1.370 31.598 30.300 -0.120 0.000 1.124 60 R HN 0.343 nan 8.270 nan 0.000 0.463 61 I N 4.565 125.081 120.570 -0.090 0.000 2.496 61 I HA 0.029 4.199 4.170 -0.000 0.000 0.285 61 I C 0.960 177.050 176.117 -0.045 0.000 1.080 61 I CA -0.322 60.958 61.300 -0.034 0.000 1.404 61 I CB 0.489 38.490 38.000 0.002 0.000 1.403 61 I HN 0.497 nan 8.210 nan 0.000 0.539 62 L N 7.888 129.088 121.223 -0.038 0.000 2.348 62 L HA 0.173 4.513 4.340 -0.000 0.000 0.200 62 L C -1.830 175.021 176.870 -0.032 0.000 1.154 62 L CA -0.731 54.088 54.840 -0.036 0.000 0.856 62 L CB -0.110 41.933 42.059 -0.027 0.000 1.297 62 L HN 0.528 nan 8.230 nan 0.000 0.550 63 P HA 0.287 nan 4.420 nan 0.000 0.321 63 P C -0.557 176.726 177.300 -0.028 0.000 1.496 63 P CA -0.133 62.950 63.100 -0.029 0.000 1.274 63 P CB 1.479 33.164 31.700 -0.026 0.000 2.236 64 T N -1.954 112.582 114.554 -0.030 0.000 3.285 64 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 64 T C -0.477 174.204 174.700 -0.031 0.000 0.836 64 T CA 0.086 62.169 62.100 -0.028 0.000 0.849 64 T CB 0.474 69.327 68.868 -0.025 0.000 1.252 64 T HN 0.304 nan 8.240 nan 0.000 0.617 65 D N 0.229 120.610 120.400 -0.031 0.000 2.732 65 D HA 0.413 5.053 4.640 -0.000 0.000 0.229 65 D C 0.853 177.128 176.300 -0.043 0.000 1.152 65 D CA -0.582 53.401 54.000 -0.029 0.000 0.854 65 D CB 1.643 42.434 40.800 -0.015 0.000 1.590 65 D HN 0.103 nan 8.370 nan 0.000 0.468 66 G N 0.661 109.411 108.800 -0.083 0.000 2.708 66 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.210 66 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.210 66 G C 0.534 175.374 174.900 -0.100 0.000 1.141 66 G CA -0.011 44.995 45.100 -0.158 0.000 0.788 66 G HN 0.455 nan 8.290 nan 0.000 0.531 67 S N 0.218 115.922 115.700 0.006 0.000 2.561 67 S HA 0.387 4.857 4.470 -0.000 0.000 0.294 67 S C 0.595 175.268 174.600 0.122 0.000 1.294 67 S CA 0.254 58.521 58.200 0.111 0.000 1.055 67 S CB 0.966 64.212 63.200 0.077 0.000 0.819 67 S HN 0.635 nan 8.310 nan 0.000 0.503 68 A N 2.205 125.150 122.820 0.208 0.000 2.330 68 A HA 0.707 5.027 4.320 -0.000 0.000 0.329 68 A C -0.227 177.231 177.584 -0.209 0.000 1.135 68 A CA -0.709 51.302 52.037 -0.044 0.000 0.817 68 A CB 1.010 19.925 19.000 -0.142 0.000 1.269 68 A HN 0.788 nan 8.150 nan 0.000 0.469 69 E N 0.986 120.946 120.200 -0.400 0.000 2.255 69 E HA 0.541 4.891 4.350 -0.000 0.000 0.256 69 E C -1.879 174.507 176.600 -0.357 0.000 0.887 69 E CA -0.310 55.946 56.400 -0.240 0.000 0.782 69 E CB 0.702 30.338 29.700 -0.107 0.000 1.214 69 E HN 0.448 nan 8.360 nan 0.000 0.417 70 F N 2.308 122.238 119.950 -0.032 0.000 2.450 70 F HA 0.337 4.864 4.527 -0.000 0.000 0.332 70 F C 0.869 176.644 175.800 -0.040 0.000 1.093 70 F CA -1.165 56.812 58.000 -0.040 0.000 1.003 70 F CB 0.954 39.920 39.000 -0.057 0.000 1.151 70 F HN 0.333 nan 8.300 nan 0.000 0.474 71 N N 2.390 121.176 118.700 0.144 0.000 2.868 71 N HA 0.115 4.855 4.740 -0.000 0.000 0.252 71 N C -1.019 174.523 175.510 0.053 0.000 1.130 71 N CA -0.034 53.057 53.050 0.068 0.000 1.026 71 N CB 0.404 38.918 38.487 0.045 0.000 1.335 71 N HN 0.382 nan 8.380 nan 0.000 0.516 72 V N 3.332 123.254 119.914 0.013 0.000 2.420 72 V HA -0.064 4.056 4.120 -0.000 0.000 0.274 72 V C 0.793 176.860 176.094 -0.045 0.000 1.003 72 V CA -0.032 62.235 62.300 -0.054 0.000 1.092 72 V CB -0.305 31.427 31.823 -0.152 0.000 1.002 72 V HN 0.419 nan 8.190 nan 0.000 0.473 73 K N 7.416 127.833 120.400 0.028 0.000 2.234 73 K HA 0.473 4.792 4.320 -0.000 0.000 0.282 73 K C -0.610 176.110 176.600 0.200 0.000 1.039 73 K CA -0.243 56.113 56.287 0.116 0.000 0.928 73 K CB 0.491 33.042 32.500 0.085 0.000 1.039 73 K HN 0.656 nan 8.250 nan 0.000 0.470 74 Y N 0.373 120.655 120.300 -0.030 0.000 2.889 74 Y HA 0.662 5.212 4.550 -0.000 0.000 0.317 74 Y C -1.071 174.823 175.900 -0.010 0.000 1.414 74 Y CA -1.698 56.382 58.100 -0.032 0.000 1.091 74 Y CB 1.373 39.800 38.460 -0.056 0.000 1.358 74 Y HN 0.488 nan 8.280 nan 0.000 0.487 75 R N 1.603 121.995 120.500 -0.180 0.000 2.626 75 R HA 0.823 5.163 4.340 -0.000 0.000 0.274 75 R C -2.062 174.080 176.300 -0.263 0.000 1.031 75 R CA -0.389 55.545 56.100 -0.276 0.000 0.898 75 R CB 2.318 32.572 30.300 -0.077 0.000 1.222 75 R HN 1.171 nan 8.270 nan 0.000 0.455 76 A N 2.473 125.137 122.820 -0.260 0.000 2.557 76 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 76 A C -1.614 175.969 177.584 -0.002 0.000 1.139 76 A CA -0.589 51.383 52.037 -0.108 0.000 0.665 76 A CB 1.768 20.690 19.000 -0.131 0.000 1.285 76 A HN 0.357 nan 8.150 nan 0.000 0.433 77 V N 1.343 121.300 119.914 0.072 0.000 2.383 77 V HA 0.498 4.617 4.120 -0.000 0.000 0.275 77 V C -0.108 176.087 176.094 0.169 0.000 1.036 77 V CA -0.080 62.312 62.300 0.153 0.000 0.889 77 V CB 0.869 32.804 31.823 0.187 0.000 0.985 77 V HN 0.769 nan 8.190 nan 0.000 0.459 78 V N 4.107 124.150 119.914 0.215 0.000 3.166 78 V HA 0.704 4.824 4.120 -0.000 0.000 0.317 78 V C -0.723 175.524 176.094 0.255 0.000 1.136 78 V CA -1.031 61.392 62.300 0.205 0.000 1.035 78 V CB 2.046 33.971 31.823 0.170 0.000 1.110 78 V HN 0.686 nan 8.190 nan 0.000 0.450 79 F N 2.385 122.314 119.950 -0.035 0.000 2.881 79 F HA 0.624 5.151 4.527 -0.000 0.000 0.348 79 F C -1.190 174.544 175.800 -0.111 0.000 1.240 79 F CA -0.868 57.024 58.000 -0.181 0.000 1.130 79 F CB 1.506 40.048 39.000 -0.763 0.000 1.417 79 F HN 0.558 nan 8.300 nan 0.000 0.585 80 K N 7.591 127.622 120.400 -0.615 0.000 2.656 80 K HA 0.482 4.802 4.320 -0.000 0.000 0.241 80 K C -3.379 172.774 176.600 -0.746 0.000 0.967 80 K CA -1.842 53.999 56.287 -0.743 0.000 0.946 80 K CB 1.872 34.025 32.500 -0.578 0.000 1.164 80 K HN 0.355 nan 8.250 nan 0.000 0.459 81 P HA 0.100 nan 4.420 nan 0.000 0.271 81 P C -0.821 176.351 177.300 -0.213 0.000 1.233 81 P CA 0.028 62.959 63.100 -0.281 0.000 0.795 81 P CB 0.371 31.919 31.700 -0.254 0.000 0.936 82 F N -1.795 118.112 119.950 -0.072 0.000 2.675 82 F HA 0.413 4.940 4.527 -0.000 0.000 0.324 82 F C 0.686 176.478 175.800 -0.014 0.000 1.106 82 F CA -0.996 56.979 58.000 -0.041 0.000 0.970 82 F CB 1.091 40.086 39.000 -0.010 0.000 1.385 82 F HN 0.035 nan 8.300 nan 0.000 0.489 83 K N 0.304 120.836 120.400 0.219 0.000 2.249 83 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 83 K C 0.633 177.302 176.600 0.114 0.000 1.033 83 K CA 0.271 56.630 56.287 0.121 0.000 0.946 83 K CB 0.742 33.291 32.500 0.082 0.000 1.005 83 K HN 0.893 nan 8.250 nan 0.000 0.469 84 G N 1.463 110.311 108.800 0.080 0.000 2.179 84 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 84 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 84 G C -0.011 174.921 174.900 0.054 0.000 0.977 84 G CA 0.195 45.328 45.100 0.056 0.000 0.641 84 G HN 0.678 nan 8.290 nan 0.000 0.533 85 E N 0.466 120.719 120.200 0.087 0.000 2.259 85 E HA 0.484 4.834 4.350 -0.000 0.000 0.281 85 E C -0.095 176.558 176.600 0.089 0.000 1.027 85 E CA -0.586 55.866 56.400 0.087 0.000 0.838 85 E CB 1.116 30.911 29.700 0.158 0.000 1.066 85 E HN 0.099 nan 8.360 nan 0.000 0.401 86 V N 5.671 125.627 119.914 0.070 0.000 2.383 86 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 86 V C -0.031 176.115 176.094 0.086 0.000 1.036 86 V CA -0.426 61.917 62.300 0.070 0.000 0.889 86 V CB 0.988 32.839 31.823 0.047 0.000 0.985 86 V HN 0.534 nan 8.190 nan 0.000 0.459 87 V N 1.558 121.531 119.914 0.098 0.000 3.049 87 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 87 V C -1.513 174.632 176.094 0.085 0.000 1.148 87 V CA -1.083 61.281 62.300 0.106 0.000 0.990 87 V CB 2.488 34.408 31.823 0.162 0.000 1.039 87 V HN 0.775 nan 8.190 nan 0.000 0.430 88 D N 1.057 121.495 120.400 0.064 0.000 2.350 88 D HA 0.846 5.486 4.640 -0.000 0.000 0.245 88 D C 0.151 176.473 176.300 0.037 0.000 1.036 88 D CA -0.222 53.803 54.000 0.043 0.000 0.848 88 D CB 1.848 42.662 40.800 0.023 0.000 1.307 88 D HN 1.146 nan 8.370 nan 0.000 0.469 89 G N -0.391 108.425 108.800 0.027 0.000 2.687 89 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 89 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 89 G C -1.084 173.813 174.900 -0.004 0.000 1.420 89 G CA -0.887 44.225 45.100 0.021 0.000 0.796 89 G HN 0.390 nan 8.290 nan 0.000 0.485 90 T N 0.583 115.136 114.554 -0.001 0.000 2.845 90 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 90 T C 0.597 175.289 174.700 -0.013 0.000 0.980 90 T CA -0.255 61.834 62.100 -0.018 0.000 1.071 90 T CB 1.627 70.491 68.868 -0.006 0.000 0.941 90 T HN 0.393 nan 8.240 nan 0.000 0.487 91 V N 3.668 123.547 119.914 -0.058 0.000 2.963 91 V HA 0.125 4.245 4.120 -0.000 0.000 0.306 91 V C 0.963 177.071 176.094 0.024 0.000 1.077 91 V CA 0.167 62.440 62.300 -0.045 0.000 1.124 91 V CB 1.169 32.899 31.823 -0.155 0.000 0.987 91 V HN 0.832 nan 8.190 nan 0.000 0.487 92 V N 1.354 121.315 119.914 0.078 0.000 3.264 92 V HA 0.161 4.281 4.120 -0.000 0.000 0.217 92 V C 0.595 176.747 176.094 0.097 0.000 1.236 92 V CA 0.790 63.138 62.300 0.080 0.000 1.287 92 V CB 0.858 32.732 31.823 0.086 0.000 1.241 92 V HN 0.870 nan 8.190 nan 0.000 0.518 93 S N -0.333 115.444 115.700 0.128 0.000 2.549 93 S HA 0.654 5.124 4.470 -0.000 0.000 0.297 93 S C -0.821 173.902 174.600 0.205 0.000 1.115 93 S CA -0.571 57.705 58.200 0.127 0.000 1.059 93 S CB 1.761 65.006 63.200 0.075 0.000 1.046 93 S HN 0.508 nan 8.310 nan 0.000 0.506 94 C N 3.260 122.686 119.300 0.210 0.000 2.599 94 C HA 0.799 5.259 4.460 -0.000 0.000 0.354 94 C C 0.255 175.407 174.990 0.269 0.000 1.092 94 C CA 0.140 59.344 59.018 0.309 0.000 1.280 94 C CB 0.264 28.229 27.740 0.375 0.000 1.829 94 C HN 1.220 nan 8.230 nan 0.000 0.454 95 S N 4.124 119.950 115.700 0.210 0.000 2.788 95 S HA 0.485 4.955 4.470 -0.000 0.000 0.291 95 S C 0.449 174.864 174.600 -0.309 0.000 1.061 95 S CA -0.416 57.818 58.200 0.057 0.000 0.923 95 S CB 0.841 64.040 63.200 -0.002 0.000 1.339 95 S HN 0.824 nan 8.310 nan 0.000 0.591 96 Q N -0.545 119.011 119.800 -0.408 0.000 2.320 96 Q HA 0.314 4.654 4.340 -0.000 0.000 0.201 96 Q C 0.469 176.343 176.000 -0.209 0.000 0.910 96 Q CA 0.315 55.607 55.803 -0.852 0.000 0.946 96 Q CB -0.370 28.226 28.738 -0.236 0.000 1.062 96 Q HN 0.770 nan 8.270 nan 0.000 0.503 97 H N -0.356 118.602 119.070 -0.187 0.000 3.058 97 H HA 0.399 4.955 4.556 -0.000 0.000 0.266 97 H C 0.425 175.779 175.328 0.044 0.000 1.135 97 H CA -0.004 56.028 56.048 -0.027 0.000 1.174 97 H CB 1.537 31.338 29.762 0.066 0.000 1.581 97 H HN 0.353 nan 8.280 nan 0.000 0.553 98 G N 1.290 110.171 108.800 0.135 0.000 2.353 98 G HA2 0.042 4.002 3.960 -0.000 0.000 0.424 98 G HA3 0.042 4.002 3.960 -0.000 0.000 0.424 98 G C -1.483 173.453 174.900 0.059 0.000 1.320 98 G CA -0.724 44.250 45.100 -0.210 0.000 0.995 98 G HN 0.133 nan 8.290 nan 0.000 0.580 99 F N -0.846 119.078 119.950 -0.043 0.000 2.541 99 F HA 0.925 5.452 4.527 -0.000 0.000 0.331 99 F C -0.142 175.812 175.800 0.257 0.000 1.057 99 F CA -1.989 56.076 58.000 0.109 0.000 0.975 99 F CB 1.978 40.946 39.000 -0.053 0.000 1.246 99 F HN 0.674 nan 8.300 nan 0.000 0.484 100 E N 1.528 122.113 120.200 0.642 0.000 2.191 100 E HA 0.575 4.925 4.350 -0.000 0.000 0.263 100 E C -1.770 175.045 176.600 0.359 0.000 0.881 100 E CA -0.795 55.933 56.400 0.547 0.000 0.757 100 E CB 1.949 31.873 29.700 0.373 0.000 1.147 100 E HN 0.654 nan 8.360 nan 0.000 0.414 101 V N 4.094 124.201 119.914 0.322 0.000 2.644 101 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 101 V C 0.012 176.196 176.094 0.149 0.000 1.053 101 V CA -0.454 61.950 62.300 0.174 0.000 0.987 101 V CB 1.577 33.489 31.823 0.149 0.000 1.006 101 V HN 0.734 nan 8.190 nan 0.000 0.472 102 Q N 2.852 122.711 119.800 0.098 0.000 2.560 102 Q HA 0.365 4.704 4.340 -0.000 0.000 0.238 102 Q C -1.242 174.797 176.000 0.064 0.000 1.079 102 Q CA -0.398 55.458 55.803 0.088 0.000 0.866 102 Q CB 1.319 30.101 28.738 0.073 0.000 1.153 102 Q HN 0.649 nan 8.270 nan 0.000 0.530 103 V N 4.596 124.560 119.914 0.084 0.000 2.341 103 V HA 0.287 4.407 4.120 -0.000 0.000 0.248 103 V C 1.116 177.218 176.094 0.013 0.000 1.107 103 V CA 0.896 63.244 62.300 0.080 0.000 1.069 103 V CB -0.599 31.318 31.823 0.156 0.000 1.177 103 V HN 1.006 nan 8.190 nan 0.000 0.492 104 G N 7.288 116.062 108.800 -0.042 0.000 2.547 104 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.271 104 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.271 104 G C -0.820 174.012 174.900 -0.114 0.000 1.209 104 G CA 0.149 45.167 45.100 -0.137 0.000 0.959 104 G HN 0.568 nan 8.290 nan 0.000 0.563 105 P HA 0.053 nan 4.420 nan 0.000 0.239 105 P C 0.812 178.039 177.300 -0.121 0.000 1.184 105 P CA 1.590 64.642 63.100 -0.081 0.000 0.760 105 P CB 0.054 31.722 31.700 -0.053 0.000 0.884 106 M N -0.396 119.127 119.600 -0.129 0.000 2.724 106 M HA 0.440 4.920 4.480 -0.000 0.000 0.310 106 M C -1.202 175.125 176.300 0.046 0.000 1.217 106 M CA -0.772 54.475 55.300 -0.088 0.000 0.894 106 M CB 2.692 35.215 32.600 -0.128 0.000 1.719 106 M HN -0.411 nan 8.290 nan 0.000 0.479 107 K N 2.696 123.147 120.400 0.085 0.000 2.425 107 K HA 0.517 4.837 4.320 -0.000 0.000 0.259 107 K C -1.618 175.114 176.600 0.219 0.000 0.978 107 K CA -0.627 55.763 56.287 0.172 0.000 0.883 107 K CB 2.056 34.693 32.500 0.229 0.000 1.110 107 K HN 0.542 nan 8.250 nan 0.000 0.436 108 V N 4.620 124.655 119.914 0.203 0.000 2.407 108 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 108 V C -0.478 175.781 176.094 0.276 0.000 1.037 108 V CA -0.777 61.649 62.300 0.210 0.000 0.900 108 V CB 0.580 32.498 31.823 0.158 0.000 0.983 108 V HN 0.536 nan 8.190 nan 0.000 0.459 109 F N 5.821 125.825 119.950 0.090 0.000 2.443 109 F HA 0.722 5.249 4.527 -0.000 0.000 0.335 109 F C -0.314 175.466 175.800 -0.032 0.000 1.104 109 F CA -0.810 57.216 58.000 0.043 0.000 1.013 109 F CB 1.636 40.647 39.000 0.019 0.000 1.136 109 F HN 0.249 nan 8.300 nan 0.000 0.470 110 V N 5.070 124.384 119.914 -1.000 0.000 2.417 110 V HA 0.323 4.442 4.120 -0.000 0.000 0.291 110 V C 0.017 175.221 176.094 -1.483 0.000 1.024 110 V CA -0.717 60.960 62.300 -1.039 0.000 0.861 110 V CB 1.485 32.790 31.823 -0.863 0.000 0.985 110 V HN 0.855 nan 8.190 nan 0.000 0.436 111 T N 4.219 118.196 114.554 -0.962 0.000 2.907 111 T HA 0.112 4.462 4.350 -0.000 0.000 0.298 111 T C 1.216 175.624 174.700 -0.486 0.000 1.017 111 T CA -0.232 61.487 62.100 -0.635 0.000 1.118 111 T CB 1.166 69.869 68.868 -0.275 0.000 0.948 111 T HN 0.838 nan 8.240 nan 0.000 0.531 112 K N 2.049 122.219 120.400 -0.384 0.000 2.089 112 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 112 K C 1.340 177.727 176.600 -0.356 0.000 1.048 112 K CA 1.895 57.972 56.287 -0.350 0.000 0.926 112 K CB -0.239 32.032 32.500 -0.380 0.000 0.714 112 K HN 0.616 nan 8.250 nan 0.000 0.448 113 H N -0.738 118.268 119.070 -0.106 0.000 2.555 113 H HA 0.154 4.710 4.556 -0.000 0.000 0.283 113 H C 0.321 175.594 175.328 -0.092 0.000 1.037 113 H CA 0.299 56.302 56.048 -0.075 0.000 1.169 113 H CB 0.358 30.086 29.762 -0.057 0.000 1.375 113 H HN 0.124 nan 8.280 nan 0.000 0.582 114 L N -0.024 121.151 121.223 -0.081 0.000 2.906 114 L HA 0.250 4.590 4.340 -0.000 0.000 0.255 114 L C 0.388 177.190 176.870 -0.113 0.000 1.166 114 L CA 0.191 54.973 54.840 -0.096 0.000 0.977 114 L CB 0.193 42.156 42.059 -0.159 0.000 1.313 114 L HN -0.000 nan 8.230 nan 0.000 0.549 115 M N -0.368 119.163 119.600 -0.115 0.000 2.623 115 M HA 0.531 5.011 4.480 -0.000 0.000 0.251 115 M C -2.088 174.207 176.300 -0.008 0.000 1.009 115 M CA -1.693 53.558 55.300 -0.080 0.000 1.155 115 M CB -0.039 32.489 32.600 -0.120 0.000 1.428 115 M HN -0.254 nan 8.290 nan 0.000 0.640 116 P HA 0.277 nan 4.420 nan 0.000 0.317 116 P C -0.751 176.584 177.300 0.058 0.000 1.307 116 P CA -0.041 63.082 63.100 0.037 0.000 0.749 116 P CB 0.881 32.604 31.700 0.039 0.000 1.377 117 Q N -0.597 119.238 119.800 0.057 0.000 2.387 117 Q HA -0.024 4.316 4.340 -0.000 0.000 0.212 117 Q C 1.591 177.632 176.000 0.068 0.000 0.925 117 Q CA 1.036 56.880 55.803 0.068 0.000 0.901 117 Q CB -0.378 28.394 28.738 0.056 0.000 1.020 117 Q HN 0.513 nan 8.270 nan 0.000 0.545 118 D N 0.496 120.928 120.400 0.055 0.000 2.411 118 D HA -0.140 4.500 4.640 -0.000 0.000 0.226 118 D C -0.048 176.294 176.300 0.070 0.000 0.988 118 D CA 0.422 54.453 54.000 0.051 0.000 0.938 118 D CB 0.093 40.915 40.800 0.037 0.000 0.883 118 D HN 0.116 nan 8.370 nan 0.000 0.525 119 L N 2.030 123.311 121.223 0.097 0.000 2.283 119 L HA 0.242 4.582 4.340 -0.000 0.000 0.281 119 L C 0.340 177.321 176.870 0.185 0.000 1.033 119 L CA -0.339 54.592 54.840 0.152 0.000 0.848 119 L CB 1.114 43.280 42.059 0.179 0.000 1.226 119 L HN -0.027 nan 8.230 nan 0.000 0.429 120 T N 1.301 115.937 114.554 0.137 0.000 2.902 120 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 120 T C -0.371 174.340 174.700 0.018 0.000 1.048 120 T CA -0.476 61.678 62.100 0.090 0.000 0.941 120 T CB 0.934 69.818 68.868 0.027 0.000 1.432 120 T HN 0.298 nan 8.240 nan 0.000 0.586 121 F N 1.857 121.629 119.950 -0.296 0.000 2.499 121 F HA 0.568 5.095 4.527 -0.000 0.000 0.333 121 F C -0.767 174.838 175.800 -0.326 0.000 1.138 121 F CA -1.536 56.093 58.000 -0.619 0.000 0.945 121 F CB 1.107 39.675 39.000 -0.721 0.000 1.181 121 F HN 0.645 nan 8.300 nan 0.000 0.435 122 N N 4.734 122.901 118.700 -0.888 0.000 2.420 122 N HA 0.474 5.214 4.740 -0.000 0.000 0.249 122 N C 0.347 175.236 175.510 -1.035 0.000 1.033 122 N CA 0.404 53.008 53.050 -0.744 0.000 0.944 122 N CB 1.675 39.959 38.487 -0.338 0.000 1.113 122 N HN 0.761 nan 8.380 nan 0.000 0.502 123 A N 3.242 125.516 122.820 -0.910 0.000 1.835 123 A HA 0.136 4.456 4.320 -0.000 0.000 0.213 123 A C 1.513 178.951 177.584 -0.243 0.000 1.210 123 A CA 1.113 52.808 52.037 -0.570 0.000 0.605 123 A CB -1.131 17.692 19.000 -0.294 0.000 0.860 123 A HN 0.647 nan 8.150 nan 0.000 0.447 124 G N 1.044 109.734 108.800 -0.184 0.000 3.297 124 G HA2 0.310 4.270 3.960 -0.000 0.000 0.225 124 G HA3 0.310 4.270 3.960 -0.000 0.000 0.225 124 G C 0.380 175.229 174.900 -0.086 0.000 1.171 124 G CA 0.624 45.664 45.100 -0.101 0.000 1.652 124 G HN 0.692 nan 8.290 nan 0.000 0.564 125 S N -0.966 114.680 115.700 -0.090 0.000 2.578 125 S HA 0.550 5.020 4.470 -0.000 0.000 0.301 125 S C -0.567 174.026 174.600 -0.012 0.000 1.091 125 S CA -1.095 57.074 58.200 -0.053 0.000 1.032 125 S CB 2.423 65.584 63.200 -0.065 0.000 1.064 125 S HN 0.239 nan 8.310 nan 0.000 0.508 126 N N 2.003 120.703 118.700 0.001 0.000 2.549 126 N HA 0.380 5.120 4.740 -0.000 0.000 0.281 126 N C -2.625 172.897 175.510 0.020 0.000 1.084 126 N CA -1.066 51.993 53.050 0.015 0.000 0.862 126 N CB 1.097 39.589 38.487 0.010 0.000 1.333 126 N HN 0.659 nan 8.380 nan 0.000 0.523 127 P HA 0.403 nan 4.420 nan 0.000 0.276 127 P C -2.904 174.437 177.300 0.068 0.000 1.252 127 P CA -1.167 61.964 63.100 0.051 0.000 0.802 127 P CB 0.182 31.916 31.700 0.057 0.000 1.035 128 P HA 0.022 nan 4.420 nan 0.000 0.264 128 P C -0.059 177.366 177.300 0.209 0.000 1.183 128 P CA 0.649 63.841 63.100 0.153 0.000 0.763 128 P CB 0.260 32.099 31.700 0.233 0.000 0.807 129 S N 2.134 117.946 115.700 0.186 0.000 2.794 129 S HA 0.643 5.113 4.470 -0.000 0.000 0.299 129 S C -1.703 173.065 174.600 0.280 0.000 1.179 129 S CA -0.640 57.716 58.200 0.261 0.000 0.838 129 S CB 0.997 64.279 63.200 0.137 0.000 1.206 129 S HN 0.211 nan 8.310 nan 0.000 0.523 130 Y N 0.888 121.309 120.300 0.202 0.000 2.327 130 Y HA 0.492 5.042 4.550 -0.000 0.000 0.325 130 Y C 0.170 176.139 175.900 0.115 0.000 0.999 130 Y CA -0.414 57.814 58.100 0.215 0.000 1.195 130 Y CB 1.835 40.461 38.460 0.277 0.000 1.132 130 Y HN 0.669 nan 8.280 nan 0.000 0.455 131 Q N 1.405 121.282 119.800 0.128 0.000 2.214 131 Q HA 0.643 4.983 4.340 -0.000 0.000 0.251 131 Q C -0.388 175.667 176.000 0.093 0.000 0.936 131 Q CA -0.481 55.374 55.803 0.087 0.000 0.894 131 Q CB 2.258 31.008 28.738 0.021 0.000 1.252 131 Q HN 0.678 nan 8.270 nan 0.000 0.448 132 S N -0.617 115.125 115.700 0.070 0.000 2.971 132 S HA 0.348 4.818 4.470 -0.000 0.000 0.320 132 S C 0.496 175.117 174.600 0.035 0.000 1.111 132 S CA -0.300 57.936 58.200 0.060 0.000 0.870 132 S CB 1.182 64.421 63.200 0.064 0.000 1.331 132 S HN 0.569 nan 8.310 nan 0.000 0.635 133 S N 0.959 116.676 115.700 0.028 0.000 2.362 133 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 133 S C 1.301 175.910 174.600 0.015 0.000 1.032 133 S CA 1.289 59.500 58.200 0.018 0.000 0.973 133 S CB -0.345 62.864 63.200 0.014 0.000 0.849 133 S HN 0.780 nan 8.310 nan 0.000 0.465 134 E N -0.266 119.944 120.200 0.016 0.000 2.571 134 E HA 0.225 4.575 4.350 -0.000 0.000 0.222 134 E C -0.697 175.913 176.600 0.016 0.000 0.904 134 E CA -0.206 56.201 56.400 0.012 0.000 1.157 134 E CB 0.313 30.017 29.700 0.006 0.000 1.158 134 E HN 0.190 nan 8.360 nan 0.000 0.540 135 D N 1.075 121.490 120.400 0.025 0.000 2.268 135 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 135 D C -0.791 175.537 176.300 0.047 0.000 1.008 135 D CA -0.574 53.445 54.000 0.031 0.000 0.939 135 D CB 2.879 43.701 40.800 0.036 0.000 1.170 135 D HN -0.131 nan 8.370 nan 0.000 0.468 136 V N 2.271 122.212 119.914 0.046 0.000 2.610 136 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 136 V C -0.407 175.722 176.094 0.058 0.000 1.067 136 V CA -0.603 61.735 62.300 0.063 0.000 0.894 136 V CB 1.854 33.703 31.823 0.042 0.000 1.015 136 V HN 0.389 nan 8.190 nan 0.000 0.432 137 I N 4.461 125.094 120.570 0.106 0.000 2.378 137 I HA 0.731 4.901 4.170 -0.000 0.000 0.291 137 I C 0.345 176.531 176.117 0.114 0.000 0.992 137 I CA 0.160 61.492 61.300 0.054 0.000 1.154 137 I CB 2.133 40.135 38.000 0.005 0.000 1.315 137 I HN 0.677 nan 8.210 nan 0.000 0.448 138 T N 4.075 118.653 114.554 0.040 0.000 2.584 138 T HA 0.466 4.816 4.350 -0.000 0.000 0.273 138 T C 1.196 175.912 174.700 0.026 0.000 0.978 138 T CA -0.630 61.520 62.100 0.084 0.000 1.159 138 T CB 0.574 69.490 68.868 0.080 0.000 1.556 138 T HN 0.260 nan 8.240 nan 0.000 0.472 139 I N 1.329 121.927 120.570 0.046 0.000 2.392 139 I HA -0.210 3.960 4.170 -0.000 0.000 0.171 139 I C 2.377 178.491 176.117 -0.005 0.000 0.970 139 I CA 1.102 62.419 61.300 0.030 0.000 1.314 139 I CB -0.367 37.656 38.000 0.038 0.000 1.065 139 I HN 0.484 nan 8.210 nan 0.000 0.402 140 K N 1.355 121.754 120.400 -0.001 0.000 2.374 140 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 140 K C 0.882 177.463 176.600 -0.032 0.000 1.044 140 K CA 0.938 57.218 56.287 -0.011 0.000 0.933 140 K CB -1.141 31.357 32.500 -0.004 0.000 0.745 140 K HN 0.651 nan 8.250 nan 0.000 0.474 141 S N 1.815 117.487 115.700 -0.047 0.000 2.575 141 S HA 0.031 4.501 4.470 -0.000 0.000 0.295 141 S C 0.126 174.666 174.600 -0.099 0.000 1.267 141 S CA -0.345 57.813 58.200 -0.070 0.000 1.074 141 S CB 0.336 63.486 63.200 -0.083 0.000 0.829 141 S HN 0.112 nan 8.310 nan 0.000 0.497 142 R N 2.401 122.857 120.500 -0.073 0.000 2.340 142 R HA 0.542 4.882 4.340 -0.000 0.000 0.300 142 R C -0.186 176.062 176.300 -0.087 0.000 1.069 142 R CA -0.133 55.926 56.100 -0.069 0.000 0.984 142 R CB 0.443 30.720 30.300 -0.039 0.000 1.003 142 R HN 0.655 nan 8.270 nan 0.000 0.459 143 I N 1.567 122.080 120.570 -0.095 0.000 2.892 143 I HA 0.432 4.602 4.170 -0.000 0.000 0.306 143 I C -0.160 175.946 176.117 -0.019 0.000 1.078 143 I CA -1.133 60.116 61.300 -0.086 0.000 1.032 143 I CB 2.389 40.282 38.000 -0.179 0.000 1.229 143 I HN 0.428 nan 8.210 nan 0.000 0.435 144 R N 3.639 124.146 120.500 0.012 0.000 2.388 144 R HA 0.673 5.013 4.340 -0.000 0.000 0.314 144 R C -1.941 174.397 176.300 0.062 0.000 0.959 144 R CA -0.356 55.768 56.100 0.039 0.000 0.851 144 R CB 1.424 31.749 30.300 0.042 0.000 1.168 144 R HN 0.465 nan 8.270 nan 0.000 0.472 145 V N 3.650 123.610 119.914 0.076 0.000 2.850 145 V HA 0.395 4.515 4.120 -0.000 0.000 0.315 145 V C -0.297 175.843 176.094 0.077 0.000 1.064 145 V CA -0.817 61.535 62.300 0.087 0.000 0.979 145 V CB 1.940 33.827 31.823 0.108 0.000 1.039 145 V HN 0.664 nan 8.190 nan 0.000 0.452 146 K N 3.094 123.533 120.400 0.065 0.000 2.449 146 K HA 0.486 4.806 4.320 -0.000 0.000 0.257 146 K C -0.766 175.867 176.600 0.055 0.000 0.989 146 K CA -0.532 55.791 56.287 0.059 0.000 0.916 146 K CB 0.724 33.254 32.500 0.049 0.000 1.136 146 K HN 0.632 nan 8.250 nan 0.000 0.439 147 I N 5.460 126.072 120.570 0.070 0.000 2.573 147 I HA -0.092 4.078 4.170 -0.000 0.000 0.295 147 I C 1.346 177.497 176.117 0.057 0.000 1.141 147 I CA -0.027 61.315 61.300 0.069 0.000 1.364 147 I CB 0.428 38.481 38.000 0.089 0.000 1.447 147 I HN 0.712 nan 8.210 nan 0.000 0.571 148 E N 4.547 124.770 120.200 0.039 0.000 2.077 148 E HA -0.028 4.321 4.350 -0.000 0.000 0.193 148 E C 0.977 177.599 176.600 0.037 0.000 0.989 148 E CA 0.633 57.052 56.400 0.031 0.000 0.800 148 E CB 0.202 29.911 29.700 0.015 0.000 0.746 148 E HN 0.787 nan 8.360 nan 0.000 0.452 149 G N -0.934 107.889 108.800 0.039 0.000 2.720 149 G HA2 0.400 4.360 3.960 -0.000 0.000 0.295 149 G HA3 0.400 4.360 3.960 -0.000 0.000 0.295 149 G C -1.297 173.624 174.900 0.035 0.000 1.437 149 G CA -0.585 44.536 45.100 0.036 0.000 0.886 149 G HN 0.086 nan 8.290 nan 0.000 0.509 150 C N 0.396 119.705 119.300 0.015 0.000 2.435 150 C HA 0.793 5.253 4.460 -0.000 0.000 0.333 150 C C -0.079 174.914 174.990 0.004 0.000 1.202 150 C CA -0.357 58.659 59.018 -0.003 0.000 1.830 150 C CB 0.330 28.032 27.740 -0.063 0.000 2.326 150 C HN 0.545 nan 8.230 nan 0.000 0.507 151 I N 3.018 123.602 120.570 0.024 0.000 2.503 151 I HA 0.250 4.420 4.170 -0.000 0.000 0.282 151 I C 0.193 176.334 176.117 0.041 0.000 1.059 151 I CA 0.083 61.406 61.300 0.038 0.000 1.081 151 I CB 1.312 39.357 38.000 0.076 0.000 1.210 151 I HN 0.675 nan 8.210 nan 0.000 0.450 152 S N 5.132 120.834 115.700 0.004 0.000 2.592 152 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 152 S C -0.424 174.192 174.600 0.027 0.000 1.326 152 S CA -0.500 57.698 58.200 -0.003 0.000 1.024 152 S CB 1.939 65.117 63.200 -0.038 0.000 0.921 152 S HN 0.749 nan 8.310 nan 0.000 0.527 153 Q N 1.487 121.303 119.800 0.027 0.000 2.507 153 Q HA 0.376 4.716 4.340 -0.000 0.000 0.242 153 Q C -0.365 175.648 176.000 0.022 0.000 0.911 153 Q CA -0.526 55.304 55.803 0.044 0.000 1.019 153 Q CB 0.926 29.730 28.738 0.110 0.000 1.523 153 Q HN 0.776 nan 8.270 nan 0.000 0.459 154 V N 1.887 121.805 119.914 0.006 0.000 0.689 154 V HA -0.415 3.705 4.120 -0.000 0.000 0.092 154 V C 0.431 176.499 176.094 -0.044 0.000 0.804 154 V CA 2.138 64.433 62.300 -0.009 0.000 3.103 154 V CB -1.863 29.965 31.823 0.009 0.000 0.204 154 V HN 1.182 nan 8.190 nan 0.000 0.119 155 S N 1.009 116.673 115.700 -0.059 0.000 2.312 155 S HA 0.725 5.195 4.470 -0.000 0.000 0.211 155 S C -0.428 174.055 174.600 -0.195 0.000 1.315 155 S CA 0.446 58.568 58.200 -0.132 0.000 1.267 155 S CB 0.633 63.772 63.200 -0.101 0.000 1.072 155 S HN 2.203 nan 8.310 nan 0.000 0.490 156 S N 0.337 115.924 115.700 -0.189 0.000 2.663 156 S HA 0.702 5.172 4.470 -0.000 0.000 0.264 156 S C -1.545 173.026 174.600 -0.048 0.000 1.112 156 S CA -1.096 57.018 58.200 -0.143 0.000 0.823 156 S CB 0.402 63.571 63.200 -0.052 0.000 1.111 156 S HN 0.423 nan 8.310 nan 0.000 0.476 157 I N 1.466 122.031 120.570 -0.008 0.000 2.644 157 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 157 I C -1.054 174.864 176.117 -0.332 0.000 1.180 157 I CA -0.513 60.741 61.300 -0.076 0.000 1.040 157 I CB 2.221 40.260 38.000 0.065 0.000 1.255 157 I HN 0.696 nan 8.210 nan 0.000 0.422 158 H N 3.558 122.673 119.070 0.075 0.000 2.812 158 H HA 0.913 5.469 4.556 -0.000 0.000 0.355 158 H C -0.690 174.672 175.328 0.056 0.000 1.207 158 H CA -0.945 55.147 56.048 0.073 0.000 1.217 158 H CB 2.425 32.228 29.762 0.069 0.000 1.874 158 H HN 0.714 nan 8.280 nan 0.000 0.581 159 A N 0.957 123.904 122.820 0.211 0.000 2.590 159 A HA 0.457 4.777 4.320 -0.000 0.000 0.294 159 A C -1.483 176.190 177.584 0.149 0.000 1.046 159 A CA -0.637 51.482 52.037 0.136 0.000 0.684 159 A CB 0.967 20.013 19.000 0.077 0.000 1.279 159 A HN 0.488 nan 8.150 nan 0.000 0.415 160 I N 1.389 122.021 120.570 0.103 0.000 2.377 160 I HA 0.617 4.787 4.170 -0.000 0.000 0.293 160 I C 0.747 176.875 176.117 0.019 0.000 0.987 160 I CA -0.425 60.912 61.300 0.062 0.000 1.185 160 I CB 1.976 40.004 38.000 0.047 0.000 1.341 160 I HN 0.816 nan 8.210 nan 0.000 0.455 161 G N 3.278 112.065 108.800 -0.021 0.000 2.569 161 G HA2 0.700 4.660 3.960 -0.000 0.000 0.300 161 G HA3 0.700 4.660 3.960 -0.000 0.000 0.300 161 G C -0.983 173.876 174.900 -0.068 0.000 1.269 161 G CA -0.467 44.627 45.100 -0.012 0.000 0.959 161 G HN 0.627 nan 8.290 nan 0.000 0.478 162 S N -1.288 114.392 115.700 -0.032 0.000 2.677 162 S HA 0.700 5.170 4.470 -0.000 0.000 0.304 162 S C 0.177 174.776 174.600 -0.002 0.000 1.108 162 S CA -0.737 57.434 58.200 -0.049 0.000 0.944 162 S CB 1.701 64.881 63.200 -0.033 0.000 1.127 162 S HN 1.240 nan 8.310 nan 0.000 0.511 163 I N -2.751 117.817 120.570 -0.003 0.000 3.171 163 I HA 0.496 4.665 4.170 -0.000 0.000 0.329 163 I C 0.430 176.562 176.117 0.024 0.000 1.522 163 I CA -0.479 60.843 61.300 0.037 0.000 0.948 163 I CB 0.251 38.303 38.000 0.085 0.000 1.527 163 I HN 0.629 nan 8.210 nan 0.000 0.547 164 K N 0.922 121.330 120.400 0.013 0.000 2.353 164 K HA 0.218 4.538 4.320 -0.000 0.000 0.195 164 K C 0.710 177.322 176.600 0.021 0.000 1.031 164 K CA 0.055 56.350 56.287 0.013 0.000 1.079 164 K CB 0.621 33.123 32.500 0.004 0.000 0.857 164 K HN 0.366 nan 8.250 nan 0.000 0.535 165 E N 0.868 121.088 120.200 0.034 0.000 3.601 165 E HA 0.080 4.430 4.350 -0.000 0.000 0.273 165 E C -0.181 176.450 176.600 0.051 0.000 1.368 165 E CA -0.077 56.352 56.400 0.049 0.000 1.286 165 E CB 0.267 30.008 29.700 0.068 0.000 1.383 165 E HN 0.136 nan 8.360 nan 0.000 0.746 166 D N -0.711 119.747 120.400 0.096 0.000 2.466 166 D HA 0.124 4.764 4.640 -0.000 0.000 0.262 166 D C -0.245 176.158 176.300 0.173 0.000 1.177 166 D CA -0.387 53.639 54.000 0.043 0.000 1.035 166 D CB 0.369 41.188 40.800 0.033 0.000 1.105 166 D HN 0.333 nan 8.370 nan 0.000 0.551 167 Y N -0.877 119.430 120.300 0.010 0.000 3.305 167 Y HA -0.228 4.322 4.550 -0.000 0.000 0.214 167 Y C -0.167 175.740 175.900 0.012 0.000 1.185 167 Y CA 0.222 58.328 58.100 0.009 0.000 1.326 167 Y CB -1.631 36.833 38.460 0.007 0.000 1.367 167 Y HN 0.162 nan 8.280 nan 0.000 0.588 168 L N -0.657 120.622 121.223 0.093 0.000 2.438 168 L HA 0.797 5.137 4.340 -0.000 0.000 0.270 168 L C 0.633 177.530 176.870 0.046 0.000 0.972 168 L CA 0.068 54.953 54.840 0.075 0.000 0.831 168 L CB 2.170 44.274 42.059 0.075 0.000 1.273 168 L HN 0.378 nan 8.230 nan 0.000 0.405 169 G N 1.886 110.713 108.800 0.044 0.000 2.451 169 G HA2 0.321 4.281 3.960 -0.000 0.000 0.083 169 G HA3 0.321 4.281 3.960 -0.000 0.000 0.083 169 G C -1.234 173.669 174.900 0.005 0.000 1.107 169 G CA 0.098 45.217 45.100 0.033 0.000 1.117 169 G HN 0.796 nan 8.290 nan 0.000 0.454 170 A N -0.388 122.429 122.820 -0.005 0.000 2.240 170 A HA 0.920 5.240 4.320 -0.000 0.000 0.292 170 A C 0.258 177.837 177.584 -0.008 0.000 1.121 170 A CA 0.257 52.282 52.037 -0.021 0.000 0.851 170 A CB 0.089 19.078 19.000 -0.020 0.000 1.167 170 A HN 1.488 nan 8.150 nan 0.000 0.503 171 I N 0.000 120.563 120.570 -0.012 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 171 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494