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 3h3v_1_H 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 0.000 176.543 176.300 0.406 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.740 32.600 0.234 0.000 1.302 2 F N 1.828 121.718 119.950 -0.100 0.000 2.394 2 F HA 0.667 5.194 4.527 -0.000 0.000 0.340 2 F C -0.152 175.624 175.800 -0.039 0.000 1.105 2 F CA -0.457 57.640 58.000 0.162 0.000 1.124 2 F CB 0.629 39.659 39.000 0.051 0.000 1.145 2 F HN -0.076 nan 8.300 nan 0.000 0.505 3 F N 2.397 122.495 119.950 0.247 0.000 2.654 3 F HA 0.638 5.165 4.527 -0.000 0.000 0.334 3 F C -0.347 175.522 175.800 0.114 0.000 1.078 3 F CA -1.334 56.760 58.000 0.158 0.000 0.986 3 F CB 1.280 40.353 39.000 0.123 0.000 1.362 3 F HN 0.049 nan 8.300 nan 0.000 0.498 4 I N 2.016 122.763 120.570 0.295 0.000 2.495 4 I HA 0.289 4.459 4.170 -0.000 0.000 0.277 4 I C -0.842 175.352 176.117 0.129 0.000 1.045 4 I CA -0.663 60.731 61.300 0.157 0.000 1.135 4 I CB 1.420 39.481 38.000 0.101 0.000 1.241 4 I HN 0.327 nan 8.210 nan 0.000 0.469 5 K N 4.241 124.700 120.400 0.099 0.000 2.123 5 K HA 0.355 4.675 4.320 -0.000 0.000 0.259 5 K C -0.682 175.930 176.600 0.021 0.000 0.960 5 K CA -0.436 55.897 56.287 0.077 0.000 0.872 5 K CB 1.084 33.643 32.500 0.097 0.000 1.079 5 K HN 0.283 nan 8.250 nan 0.000 0.440 6 D N 4.717 125.142 120.400 0.041 0.000 2.347 6 D HA 0.229 4.869 4.640 -0.000 0.000 0.235 6 D C -0.154 176.200 176.300 0.089 0.000 1.149 6 D CA -0.062 53.952 54.000 0.024 0.000 0.850 6 D CB 0.555 41.384 40.800 0.048 0.000 1.061 6 D HN 0.358 nan 8.370 nan 0.000 0.487 7 L N 0.452 121.727 121.223 0.087 0.000 2.267 7 L HA 0.657 4.997 4.340 -0.000 0.000 0.264 7 L C 0.624 177.728 176.870 0.390 0.000 1.021 7 L CA -0.930 54.061 54.840 0.253 0.000 0.861 7 L CB 1.352 43.594 42.059 0.305 0.000 1.443 7 L HN 0.282 nan 8.230 nan 0.000 0.475 8 S N 0.088 115.918 115.700 0.217 0.000 2.720 8 S HA 0.910 5.380 4.470 -0.000 0.000 0.287 8 S C -1.304 173.233 174.600 -0.105 0.000 1.168 8 S CA -0.703 57.523 58.200 0.044 0.000 0.832 8 S CB 2.342 65.562 63.200 0.034 0.000 1.166 8 S HN 0.718 nan 8.310 nan 0.000 0.493 9 L N 0.610 121.737 121.223 -0.161 0.000 2.703 9 L HA 0.584 4.924 4.340 -0.000 0.000 0.257 9 L C -2.366 174.439 176.870 -0.109 0.000 0.923 9 L CA -0.404 54.334 54.840 -0.170 0.000 0.936 9 L CB 1.932 43.822 42.059 -0.282 0.000 1.482 9 L HN 0.802 nan 8.230 nan 0.000 0.432 10 N N 5.343 124.002 118.700 -0.067 0.000 2.501 10 N HA 0.589 5.329 4.740 -0.000 0.000 0.245 10 N C -0.958 174.546 175.510 -0.010 0.000 0.974 10 N CA -0.128 52.906 53.050 -0.026 0.000 0.941 10 N CB 1.154 39.629 38.487 -0.020 0.000 1.122 10 N HN 0.676 nan 8.380 nan 0.000 0.507 11 I N -0.330 120.255 120.570 0.025 0.000 2.392 11 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 11 I C 0.440 176.620 176.117 0.105 0.000 0.985 11 I CA -0.697 60.636 61.300 0.055 0.000 1.221 11 I CB 1.444 39.479 38.000 0.059 0.000 1.366 11 I HN 0.021 nan 8.210 nan 0.000 0.467 12 T N 6.838 121.448 114.554 0.093 0.000 2.767 12 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 12 T C -0.367 174.441 174.700 0.179 0.000 0.963 12 T CA -0.338 61.820 62.100 0.097 0.000 1.019 12 T CB 0.912 69.815 68.868 0.058 0.000 0.923 12 T HN 0.384 nan 8.240 nan 0.000 0.468 13 L N 3.858 125.221 121.223 0.234 0.000 2.322 13 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 13 L C -0.159 176.921 176.870 0.349 0.000 1.014 13 L CA -1.017 54.030 54.840 0.345 0.000 0.815 13 L CB 1.222 43.552 42.059 0.450 0.000 1.247 13 L HN 0.714 nan 8.230 nan 0.000 0.421 14 H N 6.194 125.312 119.070 0.080 0.000 2.652 14 H HA 0.239 4.795 4.556 -0.000 0.000 0.349 14 H C -2.066 173.248 175.328 -0.024 0.000 1.099 14 H CA -1.444 54.556 56.048 -0.081 0.000 1.417 14 H CB 1.343 30.905 29.762 -0.334 0.000 1.457 14 H HN 0.362 nan 8.280 nan 0.000 0.568 15 P HA -0.261 nan 4.420 nan 0.000 0.218 15 P C 1.593 178.390 177.300 -0.837 0.000 1.146 15 P CA 1.791 64.030 63.100 -1.435 0.000 0.820 15 P CB 0.128 31.144 31.700 -1.141 0.000 0.778 16 S N -0.456 114.621 115.700 -1.038 0.000 2.456 16 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 16 S C 1.368 175.964 174.600 -0.007 0.000 1.046 16 S CA 1.481 59.408 58.200 -0.455 0.000 1.175 16 S CB -1.337 61.616 63.200 -0.412 0.000 1.129 16 S HN 0.151 nan 8.310 nan 0.000 0.420 17 F N 0.683 120.666 119.950 0.055 0.000 2.704 17 F HA 0.043 4.570 4.527 -0.000 0.000 0.297 17 F C 0.335 176.272 175.800 0.229 0.000 1.305 17 F CA -0.522 57.522 58.000 0.073 0.000 1.461 17 F CB -0.601 38.373 39.000 -0.043 0.000 1.115 17 F HN 0.143 nan 8.300 nan 0.000 0.580 18 F N 1.144 121.149 119.950 0.091 0.000 2.811 18 F HA 0.218 4.745 4.527 -0.000 0.000 0.292 18 F C 1.522 177.360 175.800 0.063 0.000 1.240 18 F CA -0.974 57.072 58.000 0.078 0.000 1.422 18 F CB -1.107 37.906 39.000 0.022 0.000 1.045 18 F HN -0.095 nan 8.300 nan 0.000 0.512 19 G N 1.355 110.281 108.800 0.210 0.000 2.580 19 G HA2 0.129 4.089 3.960 -0.000 0.000 0.225 19 G HA3 0.129 4.089 3.960 -0.000 0.000 0.225 19 G C -1.018 173.928 174.900 0.076 0.000 1.521 19 G CA -0.090 45.083 45.100 0.122 0.000 1.068 19 G HN 0.179 nan 8.290 nan 0.000 0.564 20 P HA 0.175 nan 4.420 nan 0.000 0.223 20 P C 0.730 178.039 177.300 0.015 0.000 1.148 20 P CA 0.106 63.223 63.100 0.027 0.000 0.870 20 P CB 0.722 32.436 31.700 0.025 0.000 0.859 21 R N 0.714 121.225 120.500 0.019 0.000 4.071 21 R HA 0.298 4.638 4.340 -0.000 0.000 0.220 21 R C 1.024 177.341 176.300 0.027 0.000 1.614 21 R CA -0.165 55.945 56.100 0.017 0.000 1.505 21 R CB -0.707 29.602 30.300 0.016 0.000 1.384 21 R HN 0.342 nan 8.270 nan 0.000 0.758 22 M N 0.102 119.707 119.600 0.008 0.000 2.738 22 M HA -0.013 4.467 4.480 -0.000 0.000 0.256 22 M C 1.818 178.083 176.300 -0.058 0.000 1.253 22 M CA 1.031 56.332 55.300 0.002 0.000 1.223 22 M CB 0.055 32.624 32.600 -0.050 0.000 1.263 22 M HN 0.159 nan 8.290 nan 0.000 0.521 23 K N 0.550 120.883 120.400 -0.111 0.000 2.107 23 K HA -0.328 3.992 4.320 -0.000 0.000 0.211 23 K C 1.944 178.491 176.600 -0.087 0.000 1.049 23 K CA 2.546 58.744 56.287 -0.149 0.000 0.927 23 K CB -0.292 32.149 32.500 -0.099 0.000 0.714 23 K HN 0.577 nan 8.250 nan 0.000 0.452 24 Q N -0.602 119.188 119.800 -0.016 0.000 1.965 24 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 24 Q C 2.039 178.047 176.000 0.014 0.000 0.981 24 Q CA 1.853 57.673 55.803 0.029 0.000 0.834 24 Q CB -0.455 28.313 28.738 0.051 0.000 0.900 24 Q HN 0.449 nan 8.270 nan 0.000 0.426 25 Y N 0.821 121.075 120.300 -0.077 0.000 2.298 25 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 25 Y C 1.768 177.627 175.900 -0.069 0.000 1.164 25 Y CA 1.495 59.537 58.100 -0.096 0.000 1.229 25 Y CB -0.043 38.317 38.460 -0.167 0.000 0.977 25 Y HN 0.197 nan 8.280 nan 0.000 0.538 26 L N -0.386 120.809 121.223 -0.047 0.000 1.976 26 L HA -0.276 4.064 4.340 -0.000 0.000 0.209 26 L C 2.446 179.195 176.870 -0.202 0.000 1.071 26 L CA 1.850 56.613 54.840 -0.128 0.000 0.746 26 L CB -0.619 41.290 42.059 -0.251 0.000 0.890 26 L HN 0.159 nan 8.230 nan 0.000 0.432 27 K N -0.395 119.886 120.400 -0.198 0.000 1.980 27 K HA -0.219 4.101 4.320 -0.000 0.000 0.223 27 K C 1.899 178.375 176.600 -0.207 0.000 1.052 27 K CA 2.320 58.467 56.287 -0.235 0.000 0.974 27 K CB -0.730 31.626 32.500 -0.239 0.000 0.734 27 K HN 0.255 nan 8.250 nan 0.000 0.447 28 T N 1.187 115.652 114.554 -0.150 0.000 2.668 28 T HA -0.276 4.074 4.350 -0.000 0.000 0.265 28 T C 1.846 176.376 174.700 -0.284 0.000 1.041 28 T CA 2.160 64.153 62.100 -0.178 0.000 1.160 28 T CB -0.217 68.499 68.868 -0.254 0.000 0.857 28 T HN 0.296 nan 8.240 nan 0.000 0.455 29 K N 0.071 120.214 120.400 -0.428 0.000 2.228 29 K HA 0.109 4.429 4.320 -0.000 0.000 0.202 29 K C 2.199 178.682 176.600 -0.195 0.000 1.051 29 K CA 0.319 56.400 56.287 -0.344 0.000 0.960 29 K CB -0.209 32.062 32.500 -0.382 0.000 0.743 29 K HN 0.217 nan 8.250 nan 0.000 0.458 30 L N 1.505 122.609 121.223 -0.199 0.000 1.971 30 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 30 L C 1.773 178.557 176.870 -0.143 0.000 1.072 30 L CA 1.815 56.538 54.840 -0.196 0.000 0.758 30 L CB -0.418 41.487 42.059 -0.256 0.000 0.889 30 L HN 0.175 nan 8.230 nan 0.000 0.433 31 L N -0.804 120.351 121.223 -0.113 0.000 2.127 31 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 31 L C 2.516 179.362 176.870 -0.039 0.000 1.089 31 L CA 1.474 56.288 54.840 -0.043 0.000 0.757 31 L CB -0.934 41.122 42.059 -0.005 0.000 0.899 31 L HN 0.420 nan 8.230 nan 0.000 0.434 32 E N 0.089 120.247 120.200 -0.069 0.000 2.150 32 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 32 E C 1.946 178.520 176.600 -0.043 0.000 0.985 32 E CA 1.117 57.485 56.400 -0.053 0.000 0.814 32 E CB 0.112 29.770 29.700 -0.072 0.000 0.752 32 E HN 0.582 nan 8.360 nan 0.000 0.466 33 E N -0.325 119.841 120.200 -0.057 0.000 2.162 33 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 33 E C 2.088 178.659 176.600 -0.048 0.000 0.953 33 E CA 0.212 56.580 56.400 -0.053 0.000 0.849 33 E CB 0.499 30.162 29.700 -0.062 0.000 0.810 33 E HN -0.027 nan 8.360 nan 0.000 0.470 34 V N 1.808 121.696 119.914 -0.043 0.000 2.227 34 V HA -0.168 3.952 4.120 -0.000 0.000 0.238 34 V C 0.620 176.724 176.094 0.018 0.000 1.039 34 V CA 1.160 63.460 62.300 -0.000 0.000 0.990 34 V CB -0.442 31.425 31.823 0.073 0.000 0.635 34 V HN 0.229 nan 8.190 nan 0.000 0.453 35 E N 0.848 121.072 120.200 0.040 0.000 2.868 35 E HA 0.138 4.488 4.350 -0.000 0.000 0.246 35 E C 1.045 177.652 176.600 0.012 0.000 0.962 35 E CA 0.893 57.317 56.400 0.039 0.000 0.955 35 E CB -0.357 29.372 29.700 0.048 0.000 0.903 35 E HN 0.753 nan 8.360 nan 0.000 0.524 36 G N 2.738 111.541 108.800 0.004 0.000 2.179 36 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 36 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 36 G C 0.472 175.320 174.900 -0.087 0.000 0.990 36 G CA 0.194 45.278 45.100 -0.027 0.000 0.646 36 G HN 0.679 nan 8.290 nan 0.000 0.517 37 S N -1.323 114.331 115.700 -0.077 0.000 2.633 37 S HA 0.639 5.109 4.470 -0.000 0.000 0.257 37 S C 0.291 174.778 174.600 -0.188 0.000 1.265 37 S CA 0.137 58.270 58.200 -0.112 0.000 0.980 37 S CB 1.973 65.127 63.200 -0.077 0.000 1.017 37 S HN 1.731 nan 8.310 nan 0.000 0.577 38 C N 0.815 120.005 119.300 -0.183 0.000 3.050 38 C HA 0.650 5.110 4.460 -0.000 0.000 0.416 38 C C -0.793 174.128 174.990 -0.115 0.000 0.994 38 C CA -0.145 58.737 59.018 -0.226 0.000 1.222 38 C CB 0.379 27.841 27.740 -0.464 0.000 1.612 38 C HN 1.065 nan 8.230 nan 0.000 0.550 39 T N 3.367 117.900 114.554 -0.035 0.000 2.906 39 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 39 T C 1.079 175.792 174.700 0.021 0.000 1.061 39 T CA 0.169 62.281 62.100 0.020 0.000 1.000 39 T CB 1.825 70.763 68.868 0.115 0.000 1.103 39 T HN 0.921 nan 8.240 nan 0.000 0.486 40 G N 0.585 109.384 108.800 -0.002 0.000 2.443 40 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 40 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 40 G C 1.107 175.952 174.900 -0.092 0.000 1.131 40 G CA 0.510 45.577 45.100 -0.056 0.000 0.775 40 G HN 0.601 nan 8.290 nan 0.000 0.547 41 K N -1.034 119.359 120.400 -0.011 0.000 2.367 41 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 41 K C 0.685 177.018 176.600 -0.444 0.000 1.027 41 K CA 0.052 56.233 56.287 -0.176 0.000 1.075 41 K CB 0.234 32.669 32.500 -0.107 0.000 0.845 41 K HN 0.383 nan 8.250 nan 0.000 0.529 42 F N -0.639 119.237 119.950 -0.124 0.000 2.876 42 F HA 0.222 4.749 4.527 -0.000 0.000 0.344 42 F C 1.222 176.944 175.800 -0.131 0.000 1.029 42 F CA 0.176 58.107 58.000 -0.116 0.000 1.154 42 F CB 0.816 39.776 39.000 -0.066 0.000 1.040 42 F HN 0.080 nan 8.300 nan 0.000 0.576 43 G N 0.410 109.224 108.800 0.023 0.000 2.539 43 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.256 43 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.256 43 G C -0.866 174.090 174.900 0.093 0.000 1.233 43 G CA -0.532 44.551 45.100 -0.027 0.000 0.936 43 G HN 0.019 nan 8.290 nan 0.000 0.571 44 Y N 0.393 120.574 120.300 -0.199 0.000 2.436 44 Y HA 0.500 5.050 4.550 -0.000 0.000 0.336 44 Y C 1.150 177.036 175.900 -0.024 0.000 1.049 44 Y CA -0.855 57.188 58.100 -0.095 0.000 1.294 44 Y CB 0.786 39.209 38.460 -0.062 0.000 1.179 44 Y HN 0.377 nan 8.280 nan 0.000 0.520 45 I N 5.996 126.617 120.570 0.086 0.000 2.325 45 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 45 I C 0.464 176.632 176.117 0.086 0.000 1.019 45 I CA 0.247 61.592 61.300 0.074 0.000 1.302 45 I CB 0.984 39.005 38.000 0.035 0.000 1.401 45 I HN 0.767 nan 8.210 nan 0.000 0.485 46 L N 5.997 127.281 121.223 0.101 0.000 2.433 46 L HA 0.252 4.591 4.340 -0.000 0.000 0.200 46 L C 0.438 177.361 176.870 0.088 0.000 1.059 46 L CA 0.546 55.452 54.840 0.109 0.000 0.835 46 L CB 0.445 42.580 42.059 0.127 0.000 1.076 46 L HN 0.538 nan 8.230 nan 0.000 0.481 47 C N 0.047 119.392 119.300 0.076 0.000 3.006 47 C HA 0.502 4.962 4.460 -0.000 0.000 0.359 47 C C -0.651 174.366 174.990 0.045 0.000 1.103 47 C CA -0.875 58.185 59.018 0.070 0.000 1.286 47 C CB 1.404 29.192 27.740 0.080 0.000 1.694 47 C HN 0.000 nan 8.230 nan 0.000 0.511 48 V N 7.234 127.184 119.914 0.060 0.000 2.389 48 V HA 0.285 4.405 4.120 -0.000 0.000 0.264 48 V C 0.553 176.674 176.094 0.046 0.000 1.049 48 V CA -0.069 62.255 62.300 0.039 0.000 0.932 48 V CB 0.213 32.101 31.823 0.108 0.000 1.011 48 V HN 0.699 nan 8.190 nan 0.000 0.475 49 L N 2.634 123.862 121.223 0.008 0.000 2.475 49 L HA 0.427 4.767 4.340 -0.000 0.000 0.253 49 L C 0.893 177.791 176.870 0.046 0.000 1.198 49 L CA -0.588 54.273 54.840 0.035 0.000 0.814 49 L CB 0.076 42.146 42.059 0.019 0.000 1.134 49 L HN 0.637 nan 8.230 nan 0.000 0.478 50 D N -0.026 120.413 120.400 0.065 0.000 3.301 50 D HA -0.286 4.354 4.640 -0.000 0.000 0.220 50 D C 0.401 176.764 176.300 0.104 0.000 1.173 50 D CA 0.733 54.779 54.000 0.077 0.000 0.974 50 D CB -0.233 40.595 40.800 0.047 0.000 0.853 50 D HN 0.656 nan 8.370 nan 0.000 0.396 51 Y N 2.088 122.402 120.300 0.024 0.000 2.133 51 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 51 Y C 2.039 177.947 175.900 0.014 0.000 1.134 51 Y CA 1.749 59.863 58.100 0.022 0.000 1.133 51 Y CB 0.157 38.624 38.460 0.012 0.000 0.987 51 Y HN 0.224 nan 8.280 nan 0.000 0.502 52 D N 0.134 120.745 120.400 0.351 0.000 2.311 52 D HA -0.166 4.474 4.640 -0.000 0.000 0.212 52 D C 0.255 176.615 176.300 0.101 0.000 0.972 52 D CA 1.198 55.339 54.000 0.234 0.000 0.887 52 D CB -0.386 40.499 40.800 0.142 0.000 0.915 52 D HN 0.579 nan 8.370 nan 0.000 0.497 53 N N 0.235 118.970 118.700 0.059 0.000 2.458 53 N HA 0.170 4.910 4.740 -0.000 0.000 0.274 53 N C -0.221 175.290 175.510 0.001 0.000 1.242 53 N CA -0.216 52.850 53.050 0.027 0.000 0.904 53 N CB 0.982 39.487 38.487 0.031 0.000 1.206 53 N HN 0.055 nan 8.380 nan 0.000 0.510 54 I N 0.413 120.959 120.570 -0.040 0.000 2.496 54 I HA 0.037 4.207 4.170 -0.000 0.000 0.285 54 I C 0.357 176.442 176.117 -0.053 0.000 1.080 54 I CA -0.087 61.178 61.300 -0.058 0.000 1.404 54 I CB 0.429 38.335 38.000 -0.157 0.000 1.403 54 I HN -0.032 nan 8.210 nan 0.000 0.539 55 D N 6.190 126.575 120.400 -0.025 0.000 2.277 55 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 55 D C 0.736 177.007 176.300 -0.049 0.000 1.134 55 D CA -0.123 53.863 54.000 -0.023 0.000 0.863 55 D CB 1.155 41.960 40.800 0.008 0.000 1.143 55 D HN 0.452 nan 8.370 nan 0.000 0.458 56 I N 0.074 120.607 120.570 -0.061 0.000 4.032 56 I HA 0.151 4.321 4.170 -0.000 0.000 0.313 56 I C 0.510 176.645 176.117 0.029 0.000 1.272 56 I CA -0.430 60.821 61.300 -0.082 0.000 1.307 56 I CB -0.304 37.550 38.000 -0.244 0.000 1.155 56 I HN 0.303 nan 8.210 nan 0.000 0.431 57 Q N 1.613 121.428 119.800 0.025 0.000 0.431 57 Q HA -0.146 4.194 4.340 -0.000 0.000 0.333 57 Q C -0.424 175.656 176.000 0.133 0.000 1.085 57 Q CA 0.648 56.489 55.803 0.064 0.000 0.268 57 Q CB -0.621 28.158 28.738 0.069 0.000 5.583 57 Q HN 0.414 nan 8.270 nan 0.000 0.319 58 R N 0.216 120.788 120.500 0.120 0.000 2.389 58 R HA 0.430 4.770 4.340 -0.000 0.000 0.295 58 R C 0.296 176.693 176.300 0.161 0.000 1.075 58 R CA 0.478 56.669 56.100 0.151 0.000 1.005 58 R CB 0.762 31.106 30.300 0.074 0.000 0.987 58 R HN 0.508 nan 8.270 nan 0.000 0.452 59 G N 2.376 111.289 108.800 0.187 0.000 2.400 59 G HA2 0.346 4.306 3.960 -0.000 0.000 0.301 59 G HA3 0.346 4.306 3.960 -0.000 0.000 0.301 59 G C -0.494 174.183 174.900 -0.371 0.000 1.154 59 G CA -0.845 43.996 45.100 -0.431 0.000 0.852 59 G HN 0.599 nan 8.290 nan 0.000 0.511 60 R N 0.557 120.871 120.500 -0.309 0.000 2.573 60 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 60 R C -0.552 175.643 176.300 -0.175 0.000 1.009 60 R CA -0.888 55.108 56.100 -0.174 0.000 1.059 60 R CB 1.458 31.697 30.300 -0.103 0.000 1.112 60 R HN 0.316 nan 8.270 nan 0.000 0.517 61 I N 2.511 123.034 120.570 -0.078 0.000 2.315 61 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 61 I C -0.006 176.093 176.117 -0.030 0.000 1.006 61 I CA -0.810 60.473 61.300 -0.028 0.000 1.265 61 I CB 1.307 39.318 38.000 0.018 0.000 1.387 61 I HN 0.399 nan 8.210 nan 0.000 0.475 62 L N 9.087 130.294 121.223 -0.026 0.000 2.456 62 L HA 0.195 4.535 4.340 -0.000 0.000 0.277 62 L C -1.780 175.079 176.870 -0.019 0.000 1.124 62 L CA -1.584 53.242 54.840 -0.023 0.000 0.880 62 L CB 0.226 42.274 42.059 -0.018 0.000 1.192 62 L HN 0.325 nan 8.230 nan 0.000 0.463 63 P HA 0.047 nan 4.420 nan 0.000 0.265 63 P C 0.122 177.411 177.300 -0.019 0.000 1.222 63 P CA 0.332 63.421 63.100 -0.019 0.000 0.767 63 P CB 1.316 33.006 31.700 -0.017 0.000 0.801 64 T N 0.267 114.808 114.554 -0.021 0.000 5.284 64 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 64 T C -0.725 173.960 174.700 -0.024 0.000 2.220 64 T CA 0.409 62.496 62.100 -0.021 0.000 3.808 64 T CB -1.131 67.726 68.868 -0.018 0.000 0.169 64 T HN 0.739 nan 8.240 nan 0.000 0.466 65 D N 0.206 120.591 120.400 -0.026 0.000 2.219 65 D HA 0.339 4.979 4.640 -0.000 0.000 0.191 65 D C 1.118 177.395 176.300 -0.040 0.000 1.272 65 D CA 0.187 54.169 54.000 -0.030 0.000 0.873 65 D CB 0.522 41.315 40.800 -0.011 0.000 1.730 65 D HN 0.260 nan 8.370 nan 0.000 0.519 66 G N 2.707 111.450 108.800 -0.096 0.000 3.202 66 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.271 66 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.271 66 G C 0.752 175.627 174.900 -0.041 0.000 1.078 66 G CA 1.377 46.380 45.100 -0.162 0.000 0.797 66 G HN 0.813 nan 8.290 nan 0.000 0.698 67 S N 0.829 116.532 115.700 0.006 0.000 4.273 67 S HA 0.183 4.653 4.470 -0.000 0.000 0.512 67 S C 0.506 175.184 174.600 0.131 0.000 1.063 67 S CA 0.289 58.561 58.200 0.120 0.000 0.904 67 S CB -0.135 63.113 63.200 0.080 0.000 0.778 67 S HN 1.229 nan 8.310 nan 0.000 0.467 68 A N 3.500 126.447 122.820 0.211 0.000 2.305 68 A HA 0.560 4.880 4.320 -0.000 0.000 0.322 68 A C 0.160 177.557 177.584 -0.312 0.000 1.187 68 A CA -0.682 51.288 52.037 -0.112 0.000 0.825 68 A CB 0.693 19.496 19.000 -0.328 0.000 1.164 68 A HN 0.790 nan 8.150 nan 0.000 0.498 69 E N 2.371 122.335 120.200 -0.393 0.000 2.073 69 E HA 0.505 4.855 4.350 -0.000 0.000 0.269 69 E C -1.613 174.756 176.600 -0.385 0.000 0.917 69 E CA -0.229 56.008 56.400 -0.271 0.000 0.757 69 E CB 0.453 30.075 29.700 -0.130 0.000 1.111 69 E HN 0.511 nan 8.360 nan 0.000 0.410 70 F N 2.688 122.622 119.950 -0.026 0.000 2.425 70 F HA 0.286 4.813 4.527 -0.000 0.000 0.331 70 F C 0.983 176.752 175.800 -0.051 0.000 1.085 70 F CA -0.977 56.996 58.000 -0.044 0.000 1.028 70 F CB 1.117 40.081 39.000 -0.060 0.000 1.177 70 F HN 0.372 nan 8.300 nan 0.000 0.487 71 N N 2.403 121.188 118.700 0.141 0.000 3.091 71 N HA 0.125 4.865 4.740 -0.000 0.000 0.255 71 N C -1.143 174.377 175.510 0.016 0.000 1.204 71 N CA -0.108 52.970 53.050 0.047 0.000 0.990 71 N CB 0.547 39.051 38.487 0.028 0.000 1.260 71 N HN 0.337 nan 8.380 nan 0.000 0.502 72 V N 3.114 123.007 119.914 -0.034 0.000 2.441 72 V HA -0.087 4.033 4.120 -0.000 0.000 0.279 72 V C 0.844 176.863 176.094 -0.126 0.000 0.990 72 V CA 0.180 62.412 62.300 -0.114 0.000 1.116 72 V CB -0.408 31.280 31.823 -0.225 0.000 0.977 72 V HN 0.428 nan 8.190 nan 0.000 0.470 73 K N 7.099 127.480 120.400 -0.030 0.000 2.174 73 K HA 0.565 4.885 4.320 -0.000 0.000 0.275 73 K C -0.576 176.117 176.600 0.155 0.000 1.015 73 K CA -0.268 56.055 56.287 0.059 0.000 0.933 73 K CB 0.699 33.235 32.500 0.060 0.000 1.025 73 K HN 0.669 nan 8.250 nan 0.000 0.463 74 Y N -0.307 119.977 120.300 -0.026 0.000 2.914 74 Y HA 0.541 5.091 4.550 -0.000 0.000 0.327 74 Y C -1.501 174.396 175.900 -0.005 0.000 1.440 74 Y CA -1.665 56.416 58.100 -0.032 0.000 1.086 74 Y CB 1.173 39.596 38.460 -0.063 0.000 1.544 74 Y HN 0.522 nan 8.280 nan 0.000 0.442 75 R N 1.932 122.278 120.500 -0.257 0.000 2.604 75 R HA 0.856 5.196 4.340 -0.000 0.000 0.281 75 R C -1.990 174.049 176.300 -0.435 0.000 1.020 75 R CA -0.339 55.558 56.100 -0.339 0.000 0.899 75 R CB 2.377 32.615 30.300 -0.103 0.000 1.205 75 R HN 1.151 nan 8.270 nan 0.000 0.450 76 A N 2.560 125.150 122.820 -0.383 0.000 2.588 76 A HA 0.596 4.916 4.320 -0.000 0.000 0.290 76 A C -1.772 175.772 177.584 -0.067 0.000 1.136 76 A CA -0.595 51.305 52.037 -0.229 0.000 0.681 76 A CB 1.996 20.809 19.000 -0.311 0.000 1.282 76 A HN 0.414 nan 8.150 nan 0.000 0.421 77 V N 1.007 120.928 119.914 0.011 0.000 2.435 77 V HA 0.693 4.813 4.120 -0.000 0.000 0.290 77 V C -0.247 175.910 176.094 0.104 0.000 1.030 77 V CA 0.227 62.580 62.300 0.088 0.000 0.881 77 V CB 1.312 33.209 31.823 0.122 0.000 0.983 77 V HN 1.543 nan 8.190 nan 0.000 0.445 78 V N 3.937 123.938 119.914 0.145 0.000 3.156 78 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 78 V C -1.074 175.104 176.094 0.140 0.000 1.234 78 V CA -1.003 61.373 62.300 0.126 0.000 1.065 78 V CB 1.985 33.880 31.823 0.119 0.000 1.088 78 V HN 1.155 nan 8.190 nan 0.000 0.451 79 F N 1.254 121.119 119.950 -0.141 0.000 2.639 79 F HA 0.781 5.308 4.527 -0.000 0.000 0.326 79 F C -1.552 174.169 175.800 -0.132 0.000 1.150 79 F CA -0.775 57.083 58.000 -0.235 0.000 1.057 79 F CB 1.715 40.074 39.000 -1.069 0.000 1.300 79 F HN 0.827 nan 8.300 nan 0.000 0.486 80 K N 6.764 126.853 120.400 -0.518 0.000 2.541 80 K HA 0.537 4.857 4.320 -0.000 0.000 0.250 80 K C -3.432 172.884 176.600 -0.473 0.000 0.950 80 K CA -1.766 54.083 56.287 -0.730 0.000 0.805 80 K CB 2.320 34.515 32.500 -0.508 0.000 1.166 80 K HN 0.417 nan 8.250 nan 0.000 0.430 81 P HA 0.209 nan 4.420 nan 0.000 0.273 81 P C -0.815 176.448 177.300 -0.060 0.000 1.258 81 P CA -0.069 63.041 63.100 0.018 0.000 0.802 81 P CB 0.359 32.053 31.700 -0.009 0.000 1.040 82 F N -2.638 117.328 119.950 0.028 0.000 2.715 82 F HA 0.394 4.921 4.527 -0.000 0.000 0.318 82 F C 0.513 176.330 175.800 0.029 0.000 1.141 82 F CA -0.889 57.121 58.000 0.018 0.000 0.950 82 F CB 1.216 40.241 39.000 0.041 0.000 1.374 82 F HN 0.025 nan 8.300 nan 0.000 0.477 83 K N 0.008 120.552 120.400 0.240 0.000 2.144 83 K HA 0.521 4.841 4.320 -0.000 0.000 0.270 83 K C 0.656 177.332 176.600 0.126 0.000 1.005 83 K CA 0.135 56.504 56.287 0.135 0.000 0.932 83 K CB 0.862 33.415 32.500 0.089 0.000 1.021 83 K HN 0.889 nan 8.250 nan 0.000 0.462 84 G N 0.997 109.848 108.800 0.085 0.000 2.168 84 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 84 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 84 G C -0.047 174.890 174.900 0.062 0.000 0.977 84 G CA 0.291 45.427 45.100 0.060 0.000 0.659 84 G HN 0.655 nan 8.290 nan 0.000 0.533 85 E N 0.214 120.475 120.200 0.102 0.000 2.227 85 E HA 0.479 4.829 4.350 -0.000 0.000 0.282 85 E C -0.183 176.475 176.600 0.095 0.000 1.015 85 E CA -0.585 55.878 56.400 0.104 0.000 0.823 85 E CB 1.274 31.088 29.700 0.189 0.000 1.081 85 E HN 0.099 nan 8.360 nan 0.000 0.396 86 V N 5.422 125.374 119.914 0.064 0.000 2.370 86 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 86 V C -0.035 176.094 176.094 0.059 0.000 1.029 86 V CA -0.500 61.833 62.300 0.055 0.000 0.870 86 V CB 0.980 32.817 31.823 0.024 0.000 0.984 86 V HN 0.504 nan 8.190 nan 0.000 0.451 87 V N 1.434 121.393 119.914 0.074 0.000 3.120 87 V HA 0.798 4.918 4.120 -0.000 0.000 0.303 87 V C -1.537 174.593 176.094 0.060 0.000 1.238 87 V CA -1.060 61.279 62.300 0.064 0.000 1.008 87 V CB 2.419 34.302 31.823 0.101 0.000 1.064 87 V HN 0.767 nan 8.190 nan 0.000 0.434 88 D N 0.774 121.194 120.400 0.034 0.000 2.269 88 D HA 0.884 5.524 4.640 -0.000 0.000 0.244 88 D C 0.141 176.456 176.300 0.026 0.000 0.992 88 D CA -0.288 53.732 54.000 0.033 0.000 0.894 88 D CB 1.936 42.745 40.800 0.016 0.000 1.248 88 D HN 1.246 nan 8.370 nan 0.000 0.468 89 G N -0.834 107.988 108.800 0.036 0.000 2.608 89 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 89 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 89 G C -1.072 173.846 174.900 0.029 0.000 1.425 89 G CA -0.947 44.172 45.100 0.033 0.000 0.787 89 G HN 0.404 nan 8.290 nan 0.000 0.484 90 T N 1.120 115.690 114.554 0.026 0.000 2.834 90 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 90 T C 0.966 175.686 174.700 0.033 0.000 0.966 90 T CA -0.171 61.940 62.100 0.018 0.000 1.141 90 T CB 1.109 69.988 68.868 0.019 0.000 0.905 90 T HN 0.459 nan 8.240 nan 0.000 0.535 91 V N 4.393 124.308 119.914 0.002 0.000 3.139 91 V HA 0.102 4.222 4.120 -0.000 0.000 0.307 91 V C 1.079 177.205 176.094 0.052 0.000 1.095 91 V CA 0.152 62.463 62.300 0.019 0.000 1.160 91 V CB 0.900 32.667 31.823 -0.094 0.000 1.003 91 V HN 0.808 nan 8.190 nan 0.000 0.489 92 V N 1.013 120.983 119.914 0.094 0.000 4.508 92 V HA 0.214 4.334 4.120 -0.000 0.000 0.169 92 V C 0.616 176.763 176.094 0.088 0.000 1.084 92 V CA 0.644 62.992 62.300 0.080 0.000 1.371 92 V CB 0.671 32.542 31.823 0.081 0.000 1.878 92 V HN 0.887 nan 8.190 nan 0.000 0.506 93 S N -0.094 115.664 115.700 0.097 0.000 2.654 93 S HA 0.622 5.092 4.470 -0.000 0.000 0.283 93 S C -0.659 174.044 174.600 0.172 0.000 1.180 93 S CA -0.460 57.796 58.200 0.093 0.000 1.021 93 S CB 1.649 64.866 63.200 0.030 0.000 1.018 93 S HN 0.704 nan 8.310 nan 0.000 0.532 94 C N 2.138 121.556 119.300 0.196 0.000 2.782 94 C HA 0.884 5.344 4.460 -0.000 0.000 0.328 94 C C -0.409 174.770 174.990 0.315 0.000 1.145 94 C CA 0.306 59.525 59.018 0.336 0.000 1.358 94 C CB 0.715 28.711 27.740 0.426 0.000 1.841 94 C HN 1.379 nan 8.230 nan 0.000 0.477 95 S N 3.700 119.571 115.700 0.285 0.000 2.656 95 S HA 0.382 4.852 4.470 -0.000 0.000 0.273 95 S C 0.276 174.465 174.600 -0.685 0.000 1.168 95 S CA -0.309 57.879 58.200 -0.019 0.000 0.817 95 S CB 1.238 64.335 63.200 -0.172 0.000 1.146 95 S HN 0.944 nan 8.310 nan 0.000 0.475 96 Q N -0.224 118.742 119.800 -1.390 0.000 2.585 96 Q HA -0.120 4.219 4.340 -0.000 0.000 0.219 96 Q C 0.596 176.389 176.000 -0.346 0.000 0.984 96 Q CA 1.745 56.607 55.803 -1.569 0.000 0.915 96 Q CB -0.946 27.408 28.738 -0.640 0.000 0.967 96 Q HN 0.887 nan 8.270 nan 0.000 0.530 97 H N -1.023 117.864 119.070 -0.305 0.000 2.986 97 H HA 0.430 4.986 4.556 -0.000 0.000 0.267 97 H C 0.697 176.008 175.328 -0.028 0.000 1.072 97 H CA -0.501 55.478 56.048 -0.115 0.000 1.202 97 H CB 1.348 31.119 29.762 0.014 0.000 1.535 97 H HN 0.387 nan 8.280 nan 0.000 0.522 98 G N 1.105 110.020 108.800 0.193 0.000 2.340 98 G HA2 0.103 4.063 3.960 -0.000 0.000 0.282 98 G HA3 0.103 4.063 3.960 -0.000 0.000 0.282 98 G C -1.846 173.219 174.900 0.275 0.000 1.312 98 G CA -0.607 44.484 45.100 -0.014 0.000 0.942 98 G HN 0.158 nan 8.290 nan 0.000 0.495 99 F N -0.815 119.290 119.950 0.258 0.000 2.588 99 F HA 0.911 5.438 4.527 -0.000 0.000 0.314 99 F C -0.571 175.459 175.800 0.383 0.000 1.069 99 F CA -1.618 56.538 58.000 0.260 0.000 0.931 99 F CB 2.170 41.228 39.000 0.096 0.000 1.260 99 F HN 0.690 nan 8.300 nan 0.000 0.465 100 E N 1.745 122.272 120.200 0.545 0.000 2.158 100 E HA 0.631 4.981 4.350 -0.000 0.000 0.271 100 E C -1.882 174.934 176.600 0.359 0.000 0.911 100 E CA -0.855 55.799 56.400 0.424 0.000 0.767 100 E CB 1.993 31.781 29.700 0.147 0.000 1.120 100 E HN 0.680 nan 8.360 nan 0.000 0.405 101 V N 4.615 124.734 119.914 0.342 0.000 2.435 101 V HA 0.168 4.288 4.120 -0.000 0.000 0.290 101 V C -0.213 175.986 176.094 0.175 0.000 1.030 101 V CA -0.586 61.853 62.300 0.231 0.000 0.881 101 V CB 1.596 33.559 31.823 0.233 0.000 0.983 101 V HN 0.742 nan 8.190 nan 0.000 0.445 102 Q N 3.868 123.745 119.800 0.130 0.000 2.490 102 Q HA 0.344 4.684 4.340 -0.000 0.000 0.226 102 Q C -0.964 175.092 176.000 0.094 0.000 1.132 102 Q CA -0.271 55.602 55.803 0.117 0.000 0.928 102 Q CB 1.034 29.832 28.738 0.100 0.000 1.299 102 Q HN 0.632 nan 8.270 nan 0.000 0.528 103 V N 5.220 125.199 119.914 0.108 0.000 2.338 103 V HA 0.386 4.506 4.120 -0.000 0.000 0.255 103 V C 0.997 177.107 176.094 0.025 0.000 1.082 103 V CA 0.796 63.141 62.300 0.075 0.000 0.951 103 V CB -0.384 31.510 31.823 0.119 0.000 1.102 103 V HN 1.046 nan 8.190 nan 0.000 0.489 104 G N 7.568 116.359 108.800 -0.015 0.000 2.552 104 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.265 104 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.265 104 G C -0.879 174.047 174.900 0.043 0.000 1.234 104 G CA 0.128 45.195 45.100 -0.055 0.000 0.944 104 G HN 0.543 nan 8.290 nan 0.000 0.568 105 P HA -0.023 nan 4.420 nan 0.000 0.222 105 P C 1.299 178.715 177.300 0.194 0.000 1.147 105 P CA 1.698 64.931 63.100 0.221 0.000 0.790 105 P CB 0.098 32.031 31.700 0.389 0.000 0.780 106 M N -0.036 119.601 119.600 0.062 0.000 2.219 106 M HA 0.297 4.776 4.480 -0.000 0.000 0.280 106 M C -0.562 175.829 176.300 0.151 0.000 1.189 106 M CA 0.060 55.363 55.300 0.006 0.000 1.010 106 M CB 1.035 33.617 32.600 -0.031 0.000 1.422 106 M HN -0.354 nan 8.290 nan 0.000 0.504 107 K N 1.455 121.975 120.400 0.200 0.000 2.565 107 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 107 K C -1.863 174.888 176.600 0.251 0.000 0.958 107 K CA -0.701 55.724 56.287 0.231 0.000 0.806 107 K CB 2.425 35.078 32.500 0.255 0.000 1.194 107 K HN 0.486 nan 8.250 nan 0.000 0.434 108 V N 3.278 123.323 119.914 0.219 0.000 2.581 108 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 108 V C -0.717 175.534 176.094 0.263 0.000 1.041 108 V CA -0.907 61.520 62.300 0.212 0.000 0.907 108 V CB 1.275 33.199 31.823 0.168 0.000 0.994 108 V HN 0.601 nan 8.190 nan 0.000 0.442 109 F N 4.310 124.277 119.950 0.029 0.000 2.508 109 F HA 0.800 5.327 4.527 -0.000 0.000 0.325 109 F C -0.562 175.158 175.800 -0.133 0.000 1.090 109 F CA -1.214 56.762 58.000 -0.039 0.000 0.945 109 F CB 1.840 40.810 39.000 -0.050 0.000 1.156 109 F HN 0.252 nan 8.300 nan 0.000 0.463 110 V N 4.434 123.874 119.914 -0.789 0.000 2.459 110 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 110 V C -0.149 175.130 176.094 -1.358 0.000 1.029 110 V CA -0.665 61.020 62.300 -1.025 0.000 0.874 110 V CB 1.800 32.969 31.823 -1.089 0.000 0.985 110 V HN 0.877 nan 8.190 nan 0.000 0.438 111 T N 3.628 117.609 114.554 -0.956 0.000 2.889 111 T HA 0.172 4.521 4.350 -0.000 0.000 0.291 111 T C 1.110 175.500 174.700 -0.516 0.000 0.995 111 T CA -0.438 61.234 62.100 -0.715 0.000 1.092 111 T CB 1.381 69.976 68.868 -0.455 0.000 0.954 111 T HN 0.785 nan 8.240 nan 0.000 0.506 112 K N 1.395 121.530 120.400 -0.442 0.000 2.218 112 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 112 K C 1.549 178.045 176.600 -0.175 0.000 1.046 112 K CA 1.817 57.953 56.287 -0.252 0.000 0.933 112 K CB -0.197 32.189 32.500 -0.190 0.000 0.728 112 K HN 0.607 nan 8.250 nan 0.000 0.454 113 H N -0.920 118.088 119.070 -0.103 0.000 2.512 113 H HA 0.072 4.628 4.556 -0.000 0.000 0.279 113 H C 1.346 176.615 175.328 -0.098 0.000 0.999 113 H CA 0.736 56.737 56.048 -0.079 0.000 1.283 113 H CB 0.069 29.782 29.762 -0.082 0.000 1.421 113 H HN 0.106 nan 8.280 nan 0.000 0.554 114 L N 0.921 122.101 121.223 -0.071 0.000 2.492 114 L HA 0.045 4.385 4.340 -0.000 0.000 0.223 114 L C 1.206 178.026 176.870 -0.084 0.000 1.132 114 L CA 0.519 55.300 54.840 -0.098 0.000 0.850 114 L CB -0.264 41.681 42.059 -0.189 0.000 0.966 114 L HN 0.179 nan 8.230 nan 0.000 0.454 115 M N -1.561 117.988 119.600 -0.086 0.000 2.513 115 M HA 0.537 5.017 4.480 -0.000 0.000 0.250 115 M C -2.286 174.029 176.300 0.026 0.000 1.145 115 M CA -1.826 53.455 55.300 -0.032 0.000 0.948 115 M CB -0.258 32.310 32.600 -0.054 0.000 1.405 115 M HN -0.317 nan 8.290 nan 0.000 0.546 116 P HA 0.228 nan 4.420 nan 0.000 0.279 116 P C -0.947 176.405 177.300 0.087 0.000 1.252 116 P CA -0.176 62.961 63.100 0.062 0.000 0.811 116 P CB 1.077 32.812 31.700 0.058 0.000 1.035 117 Q N 0.693 120.540 119.800 0.078 0.000 2.083 117 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 117 Q C 1.374 177.430 176.000 0.095 0.000 0.969 117 Q CA 1.621 57.478 55.803 0.090 0.000 0.838 117 Q CB -0.722 28.057 28.738 0.068 0.000 0.900 117 Q HN 0.563 nan 8.270 nan 0.000 0.436 118 D N 0.348 120.793 120.400 0.076 0.000 2.408 118 D HA -0.107 4.533 4.640 -0.000 0.000 0.248 118 D C -0.352 176.004 176.300 0.094 0.000 1.122 118 D CA 0.297 54.339 54.000 0.071 0.000 0.964 118 D CB -0.024 40.806 40.800 0.051 0.000 0.884 118 D HN 0.117 nan 8.370 nan 0.000 0.524 119 L N 1.519 122.823 121.223 0.134 0.000 2.345 119 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 119 L C -0.376 176.652 176.870 0.264 0.000 0.999 119 L CA -0.431 54.528 54.840 0.199 0.000 0.849 119 L CB 1.653 43.843 42.059 0.219 0.000 1.220 119 L HN -0.005 nan 8.230 nan 0.000 0.422 120 T N 1.047 115.724 114.554 0.205 0.000 2.925 120 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 120 T C -0.190 174.523 174.700 0.022 0.000 1.021 120 T CA -0.556 61.633 62.100 0.149 0.000 1.042 120 T CB 1.099 70.008 68.868 0.070 0.000 1.037 120 T HN 0.325 nan 8.240 nan 0.000 0.481 121 F N 2.833 122.585 119.950 -0.330 0.000 2.439 121 F HA 0.398 4.925 4.527 -0.000 0.000 0.356 121 F C 0.270 175.848 175.800 -0.369 0.000 1.161 121 F CA -1.443 56.080 58.000 -0.794 0.000 1.151 121 F CB -0.399 38.189 39.000 -0.686 0.000 1.222 121 F HN 0.674 nan 8.300 nan 0.000 0.558 122 N N 4.632 122.905 118.700 -0.711 0.000 2.416 122 N HA 0.310 5.050 4.740 -0.000 0.000 0.265 122 N C 0.721 175.711 175.510 -0.867 0.000 1.195 122 N CA 0.504 53.215 53.050 -0.565 0.000 0.943 122 N CB 1.260 39.560 38.487 -0.311 0.000 1.115 122 N HN 0.749 nan 8.380 nan 0.000 0.481 123 A N 3.090 125.524 122.820 -0.642 0.000 1.843 123 A HA 0.089 4.409 4.320 -0.000 0.000 0.213 123 A C 1.737 179.153 177.584 -0.281 0.000 1.202 123 A CA 1.188 52.921 52.037 -0.507 0.000 0.607 123 A CB -0.932 17.936 19.000 -0.220 0.000 0.847 123 A HN 0.647 nan 8.150 nan 0.000 0.445 124 G N 0.819 109.507 108.800 -0.186 0.000 3.262 124 G HA2 0.277 4.237 3.960 -0.000 0.000 0.222 124 G HA3 0.277 4.237 3.960 -0.000 0.000 0.222 124 G C 0.545 175.376 174.900 -0.114 0.000 1.269 124 G CA 0.619 45.649 45.100 -0.117 0.000 1.032 124 G HN 0.678 nan 8.290 nan 0.000 0.502 125 S N -0.782 114.824 115.700 -0.156 0.000 2.616 125 S HA 0.499 4.969 4.470 -0.000 0.000 0.277 125 S C -0.347 174.207 174.600 -0.077 0.000 1.234 125 S CA -0.934 57.195 58.200 -0.119 0.000 1.028 125 S CB 1.937 65.045 63.200 -0.153 0.000 0.988 125 S HN 0.251 nan 8.310 nan 0.000 0.522 126 N N 2.009 120.680 118.700 -0.048 0.000 2.571 126 N HA 0.351 5.091 4.740 -0.000 0.000 0.286 126 N C -2.714 172.787 175.510 -0.014 0.000 1.138 126 N CA -0.947 52.087 53.050 -0.026 0.000 0.859 126 N CB 1.414 39.888 38.487 -0.022 0.000 1.414 126 N HN 0.647 nan 8.380 nan 0.000 0.529 127 P HA 0.360 nan 4.420 nan 0.000 0.277 127 P C -2.811 174.491 177.300 0.003 0.000 1.240 127 P CA -1.044 62.060 63.100 0.006 0.000 0.798 127 P CB 0.131 31.843 31.700 0.020 0.000 0.979 128 P HA -0.053 nan 4.420 nan 0.000 0.267 128 P C -0.019 177.306 177.300 0.041 0.000 1.175 128 P CA 0.866 63.966 63.100 0.001 0.000 0.763 128 P CB 0.203 31.970 31.700 0.111 0.000 0.795 129 S N 0.745 116.418 115.700 -0.045 0.000 2.661 129 S HA 0.663 5.133 4.470 -0.000 0.000 0.268 129 S C -1.910 172.714 174.600 0.041 0.000 1.162 129 S CA -0.722 57.526 58.200 0.080 0.000 0.817 129 S CB 0.904 64.119 63.200 0.025 0.000 1.141 129 S HN 0.242 nan 8.310 nan 0.000 0.477 130 Y N 0.340 120.701 120.300 0.101 0.000 2.477 130 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 130 Y C -0.166 175.776 175.900 0.069 0.000 0.981 130 Y CA -0.458 57.728 58.100 0.144 0.000 1.033 130 Y CB 2.404 41.015 38.460 0.252 0.000 1.245 130 Y HN 0.685 nan 8.280 nan 0.000 0.455 131 Q N 1.553 121.462 119.800 0.181 0.000 2.323 131 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 131 Q C -0.811 175.253 176.000 0.107 0.000 1.048 131 Q CA -0.688 55.179 55.803 0.107 0.000 0.792 131 Q CB 3.045 31.807 28.738 0.040 0.000 1.280 131 Q HN 0.727 nan 8.270 nan 0.000 0.441 132 S N 0.341 116.092 115.700 0.084 0.000 2.647 132 S HA 0.318 4.788 4.470 -0.000 0.000 0.284 132 S C 0.962 175.588 174.600 0.044 0.000 1.134 132 S CA -0.193 58.049 58.200 0.070 0.000 1.027 132 S CB 1.072 64.308 63.200 0.060 0.000 1.180 132 S HN 0.608 nan 8.310 nan 0.000 0.521 133 S N 0.898 116.619 115.700 0.034 0.000 2.387 133 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 133 S C 1.358 175.968 174.600 0.016 0.000 1.026 133 S CA 1.374 59.587 58.200 0.023 0.000 0.972 133 S CB -0.371 62.840 63.200 0.018 0.000 0.814 133 S HN 0.807 nan 8.310 nan 0.000 0.477 134 E N 0.061 120.270 120.200 0.016 0.000 2.539 134 E HA 0.211 4.561 4.350 -0.000 0.000 0.215 134 E C -0.578 176.029 176.600 0.011 0.000 0.965 134 E CA -0.176 56.230 56.400 0.010 0.000 1.019 134 E CB 0.285 29.988 29.700 0.005 0.000 1.059 134 E HN 0.251 nan 8.360 nan 0.000 0.496 135 D N 0.940 121.352 120.400 0.020 0.000 2.326 135 D HA 0.452 5.092 4.640 -0.000 0.000 0.248 135 D C -0.685 175.632 176.300 0.029 0.000 1.001 135 D CA -0.710 53.302 54.000 0.021 0.000 0.961 135 D CB 2.862 43.677 40.800 0.025 0.000 1.183 135 D HN -0.150 nan 8.370 nan 0.000 0.502 136 V N 1.561 121.487 119.914 0.021 0.000 2.610 136 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 136 V C -0.479 175.621 176.094 0.010 0.000 1.067 136 V CA -0.606 61.709 62.300 0.026 0.000 0.894 136 V CB 1.830 33.659 31.823 0.011 0.000 1.015 136 V HN 0.390 nan 8.190 nan 0.000 0.432 137 I N 3.903 124.491 120.570 0.030 0.000 2.389 137 I HA 0.754 4.924 4.170 -0.000 0.000 0.288 137 I C -0.236 175.878 176.117 -0.005 0.000 0.999 137 I CA -0.012 61.262 61.300 -0.043 0.000 1.129 137 I CB 2.098 40.017 38.000 -0.136 0.000 1.288 137 I HN 0.604 nan 8.210 nan 0.000 0.444 138 T N 5.921 120.449 114.554 -0.044 0.000 3.225 138 T HA 0.423 4.773 4.350 -0.000 0.000 0.356 138 T C 0.405 175.097 174.700 -0.012 0.000 1.460 138 T CA -0.421 61.681 62.100 0.005 0.000 1.126 138 T CB 1.409 70.297 68.868 0.035 0.000 1.321 138 T HN 0.545 nan 8.240 nan 0.000 0.478 139 I N 0.958 121.536 120.570 0.014 0.000 4.908 139 I HA -0.439 3.731 4.170 -0.000 0.000 0.038 139 I C 2.144 178.255 176.117 -0.009 0.000 0.635 139 I CA 1.485 62.794 61.300 0.015 0.000 0.206 139 I CB -0.594 37.419 38.000 0.021 0.000 0.320 139 I HN 0.816 nan 8.210 nan 0.000 0.151 140 K N 1.954 122.352 120.400 -0.003 0.000 2.589 140 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 140 K C 0.554 177.140 176.600 -0.024 0.000 1.042 140 K CA 1.202 57.484 56.287 -0.008 0.000 0.940 140 K CB -0.898 31.601 32.500 -0.002 0.000 0.776 140 K HN 0.600 nan 8.250 nan 0.000 0.487 141 S N 1.653 117.327 115.700 -0.043 0.000 2.533 141 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 141 S C -0.066 174.490 174.600 -0.073 0.000 1.304 141 S CA -0.837 57.327 58.200 -0.060 0.000 1.063 141 S CB 0.808 63.958 63.200 -0.083 0.000 0.881 141 S HN 0.192 nan 8.310 nan 0.000 0.493 142 R N 2.369 122.838 120.500 -0.052 0.000 2.265 142 R HA 0.514 4.854 4.340 -0.000 0.000 0.314 142 R C -0.193 176.077 176.300 -0.049 0.000 1.053 142 R CA -0.165 55.910 56.100 -0.042 0.000 0.931 142 R CB 0.395 30.681 30.300 -0.024 0.000 1.024 142 R HN 0.645 nan 8.270 nan 0.000 0.457 143 I N 1.591 122.134 120.570 -0.044 0.000 3.133 143 I HA 0.508 4.678 4.170 -0.000 0.000 0.311 143 I C 0.025 176.154 176.117 0.020 0.000 1.072 143 I CA -1.298 59.987 61.300 -0.025 0.000 1.015 143 I CB 1.913 39.888 38.000 -0.042 0.000 1.233 143 I HN 0.432 nan 8.210 nan 0.000 0.473 144 R N 1.998 122.524 120.500 0.044 0.000 2.502 144 R HA 0.682 5.021 4.340 -0.000 0.000 0.298 144 R C -2.121 174.225 176.300 0.076 0.000 1.018 144 R CA -0.347 55.785 56.100 0.053 0.000 0.899 144 R CB 1.596 31.923 30.300 0.045 0.000 1.181 144 R HN 0.473 nan 8.270 nan 0.000 0.444 145 V N 2.837 122.802 119.914 0.086 0.000 3.103 145 V HA 0.513 4.633 4.120 -0.000 0.000 0.318 145 V C -0.537 175.602 176.094 0.075 0.000 1.114 145 V CA -1.029 61.325 62.300 0.091 0.000 1.020 145 V CB 2.059 33.950 31.823 0.114 0.000 1.085 145 V HN 0.688 nan 8.190 nan 0.000 0.446 146 K N 1.651 122.088 120.400 0.063 0.000 2.339 146 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 146 K C -0.917 175.717 176.600 0.056 0.000 0.986 146 K CA -0.550 55.770 56.287 0.056 0.000 0.866 146 K CB 0.916 33.441 32.500 0.042 0.000 1.103 146 K HN 0.641 nan 8.250 nan 0.000 0.441 147 I N 5.545 126.161 120.570 0.077 0.000 2.460 147 I HA -0.051 4.119 4.170 -0.000 0.000 0.297 147 I C 1.259 177.414 176.117 0.064 0.000 1.139 147 I CA -0.165 61.184 61.300 0.081 0.000 1.340 147 I CB 0.450 38.522 38.000 0.119 0.000 1.444 147 I HN 0.687 nan 8.210 nan 0.000 0.557 148 E N 4.534 124.756 120.200 0.036 0.000 2.072 148 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 148 E C 1.007 177.625 176.600 0.030 0.000 0.985 148 E CA 0.573 56.988 56.400 0.024 0.000 0.801 148 E CB 0.227 29.926 29.700 -0.001 0.000 0.750 148 E HN 0.776 nan 8.360 nan 0.000 0.452 149 G N -0.698 108.120 108.800 0.031 0.000 2.733 149 G HA2 0.433 4.393 3.960 -0.000 0.000 0.297 149 G HA3 0.433 4.393 3.960 -0.000 0.000 0.297 149 G C -1.084 173.836 174.900 0.033 0.000 1.422 149 G CA -0.589 44.529 45.100 0.028 0.000 0.942 149 G HN 0.090 nan 8.290 nan 0.000 0.510 150 C N 0.449 119.758 119.300 0.015 0.000 2.529 150 C HA 0.810 5.270 4.460 -0.000 0.000 0.329 150 C C -0.109 174.885 174.990 0.006 0.000 1.194 150 C CA -0.553 58.467 59.018 0.004 0.000 1.779 150 C CB 0.695 28.402 27.740 -0.055 0.000 2.322 150 C HN 0.609 nan 8.230 nan 0.000 0.500 151 I N 2.022 122.608 120.570 0.026 0.000 2.540 151 I HA 0.201 4.371 4.170 -0.000 0.000 0.280 151 I C -0.112 176.017 176.117 0.020 0.000 1.083 151 I CA 0.036 61.356 61.300 0.032 0.000 1.080 151 I CB 1.278 39.322 38.000 0.074 0.000 1.205 151 I HN 0.655 nan 8.210 nan 0.000 0.459 152 S N 5.392 121.081 115.700 -0.018 0.000 2.414 152 S HA 0.304 4.774 4.470 -0.000 0.000 0.290 152 S C -0.291 174.301 174.600 -0.013 0.000 1.160 152 S CA -0.607 57.573 58.200 -0.034 0.000 1.069 152 S CB 0.733 63.900 63.200 -0.054 0.000 1.012 152 S HN 0.720 nan 8.310 nan 0.000 0.510 153 Q N 3.368 123.162 119.800 -0.010 0.000 2.297 153 Q HA 0.575 4.915 4.340 -0.000 0.000 0.269 153 Q C 0.543 176.531 176.000 -0.020 0.000 1.051 153 Q CA -0.946 54.865 55.803 0.013 0.000 0.869 153 Q CB 1.229 30.019 28.738 0.087 0.000 1.346 153 Q HN 0.364 nan 8.270 nan 0.000 0.457 154 V N 1.338 121.247 119.914 -0.009 0.000 1.541 154 V HA -0.443 3.676 4.120 -0.000 0.000 0.127 154 V C 0.701 176.757 176.094 -0.064 0.000 0.823 154 V CA 2.629 64.913 62.300 -0.027 0.000 2.562 154 V CB -1.718 30.097 31.823 -0.013 0.000 0.623 154 V HN 1.055 nan 8.190 nan 0.000 0.316 155 S N 0.101 115.745 115.700 -0.094 0.000 2.327 155 S HA 0.652 5.122 4.470 -0.000 0.000 0.203 155 S C -0.486 173.958 174.600 -0.259 0.000 1.326 155 S CA 0.287 58.387 58.200 -0.166 0.000 1.248 155 S CB 0.820 63.934 63.200 -0.143 0.000 1.199 155 S HN 1.799 nan 8.310 nan 0.000 0.422 156 S N 0.473 116.034 115.700 -0.232 0.000 2.582 156 S HA 0.461 4.931 4.470 -0.000 0.000 0.296 156 S C -0.880 173.595 174.600 -0.209 0.000 1.118 156 S CA -0.896 57.166 58.200 -0.230 0.000 0.947 156 S CB -0.131 62.974 63.200 -0.158 0.000 1.131 156 S HN 0.455 nan 8.310 nan 0.000 0.453 157 I N 4.440 125.056 120.570 0.077 0.000 2.385 157 I HA 0.487 4.657 4.170 -0.000 0.000 0.294 157 I C 0.102 176.048 176.117 -0.284 0.000 0.988 157 I CA -0.495 60.747 61.300 -0.097 0.000 1.265 157 I CB 0.836 38.816 38.000 -0.033 0.000 1.388 157 I HN 0.663 nan 8.210 nan 0.000 0.480 158 H N 3.875 122.981 119.070 0.060 0.000 2.771 158 H HA 0.873 5.429 4.556 -0.000 0.000 0.367 158 H C -0.668 174.686 175.328 0.044 0.000 1.172 158 H CA -0.861 55.224 56.048 0.062 0.000 1.186 158 H CB 2.196 32.003 29.762 0.076 0.000 1.790 158 H HN 0.706 nan 8.280 nan 0.000 0.556 159 A N 0.947 123.896 122.820 0.215 0.000 2.599 159 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 159 A C -1.478 176.181 177.584 0.126 0.000 1.101 159 A CA -0.601 51.514 52.037 0.130 0.000 0.674 159 A CB 1.347 20.403 19.000 0.092 0.000 1.277 159 A HN 0.495 nan 8.150 nan 0.000 0.419 160 I N 0.539 121.148 120.570 0.065 0.000 2.498 160 I HA 0.621 4.791 4.170 -0.000 0.000 0.290 160 I C 0.429 176.531 176.117 -0.026 0.000 1.032 160 I CA -0.562 60.736 61.300 -0.003 0.000 1.073 160 I CB 2.307 40.278 38.000 -0.048 0.000 1.251 160 I HN 0.807 nan 8.210 nan 0.000 0.426 161 G N 2.938 111.701 108.800 -0.062 0.000 2.519 161 G HA2 0.672 4.632 3.960 -0.000 0.000 0.307 161 G HA3 0.672 4.632 3.960 -0.000 0.000 0.307 161 G C -0.925 173.921 174.900 -0.090 0.000 1.266 161 G CA -0.529 44.550 45.100 -0.036 0.000 0.970 161 G HN 0.614 nan 8.290 nan 0.000 0.481 162 S N -0.575 115.098 115.700 -0.046 0.000 2.593 162 S HA 0.641 5.111 4.470 -0.000 0.000 0.297 162 S C 0.412 175.012 174.600 -0.000 0.000 1.112 162 S CA -0.803 57.366 58.200 -0.051 0.000 1.043 162 S CB 1.556 64.735 63.200 -0.035 0.000 1.054 162 S HN 1.071 nan 8.310 nan 0.000 0.516 163 I N -1.992 118.582 120.570 0.007 0.000 3.491 163 I HA 0.470 4.640 4.170 -0.000 0.000 0.332 163 I C 0.827 176.970 176.117 0.043 0.000 1.565 163 I CA -0.579 60.752 61.300 0.052 0.000 1.050 163 I CB 0.184 38.246 38.000 0.103 0.000 1.348 163 I HN 0.598 nan 8.210 nan 0.000 0.506 164 K N 1.248 121.664 120.400 0.027 0.000 2.202 164 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 164 K C 0.876 177.499 176.600 0.038 0.000 1.051 164 K CA 0.343 56.647 56.287 0.028 0.000 0.977 164 K CB 0.437 32.946 32.500 0.015 0.000 0.792 164 K HN 0.374 nan 8.250 nan 0.000 0.469 165 E N 1.652 121.880 120.200 0.046 0.000 2.569 165 E HA -0.051 4.299 4.350 -0.000 0.000 0.258 165 E C -0.151 176.503 176.600 0.090 0.000 1.390 165 E CA 0.274 56.712 56.400 0.063 0.000 1.049 165 E CB 0.098 29.838 29.700 0.067 0.000 1.009 165 E HN 0.142 nan 8.360 nan 0.000 0.580 166 D N -0.716 119.767 120.400 0.139 0.000 2.358 166 D HA 0.046 4.686 4.640 -0.000 0.000 0.244 166 D C -0.120 176.392 176.300 0.353 0.000 1.163 166 D CA -0.087 54.020 54.000 0.178 0.000 0.945 166 D CB 0.237 41.162 40.800 0.207 0.000 1.152 166 D HN 0.348 nan 8.370 nan 0.000 0.451 167 Y N -0.889 119.418 120.300 0.011 0.000 3.491 167 Y HA -0.224 4.326 4.550 -0.000 0.000 0.215 167 Y C 0.448 176.356 175.900 0.013 0.000 1.219 167 Y CA 0.142 58.248 58.100 0.009 0.000 1.485 167 Y CB -1.902 36.562 38.460 0.006 0.000 1.450 167 Y HN 0.283 nan 8.280 nan 0.000 0.603 168 L N -0.522 120.787 121.223 0.143 0.000 2.783 168 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 168 L C 1.117 178.033 176.870 0.078 0.000 1.398 168 L CA 0.267 55.169 54.840 0.103 0.000 0.802 168 L CB 0.436 42.551 42.059 0.093 0.000 1.126 168 L HN 0.412 nan 8.230 nan 0.000 0.529 169 G N -0.308 108.528 108.800 0.061 0.000 3.341 169 G HA2 0.746 4.706 3.960 -0.000 0.000 0.177 169 G HA3 0.746 4.706 3.960 -0.000 0.000 0.177 169 G C -0.197 174.715 174.900 0.020 0.000 1.236 169 G CA 0.390 45.515 45.100 0.041 0.000 0.888 169 G HN 0.305 nan 8.290 nan 0.000 0.644 170 A N -0.958 121.863 122.820 0.002 0.000 2.336 170 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 170 A C -0.073 177.509 177.584 -0.003 0.000 1.266 170 A CA -0.135 51.892 52.037 -0.017 0.000 0.891 170 A CB 0.195 19.179 19.000 -0.027 0.000 1.366 170 A HN 1.148 nan 8.150 nan 0.000 0.507 171 I N 0.000 120.565 120.570 -0.009 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 38.001 38.000 0.001 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494