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 1w8x_1_N DATA FIRST_RESID 5 DATA SEQUENCE NPNQMTVTPV YNGCDSGEGP QSVRGYFDAV AGENVKYDLT YLADTQGFTG DATA SEQUENCE VQCIYIDNAE NDGAFEIDVE ETGQRIKCPA GKQGYFPLLV PGRAKFVARH DATA SEQUENCE LGSGKKSVPL FFLN 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.502 175.510 -0.014 0.000 1.280 5 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 5 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 6 P HA -0.158 nan 4.420 nan 0.000 0.017 6 P C -0.993 176.298 177.300 -0.015 0.000 0.857 6 P CA 0.468 63.560 63.100 -0.013 0.000 1.031 6 P CB -1.046 30.647 31.700 -0.012 0.000 1.902 7 N N 0.691 119.381 118.700 -0.017 0.000 2.399 7 N HA 0.154 4.894 4.740 0.000 0.000 0.250 7 N C 0.769 176.269 175.510 -0.018 0.000 1.272 7 N CA 0.051 53.089 53.050 -0.019 0.000 0.928 7 N CB 0.243 38.717 38.487 -0.021 0.000 1.158 7 N HN 0.343 nan 8.380 nan 0.000 0.463 8 Q N 0.469 120.258 119.800 -0.019 0.000 2.340 8 Q HA 0.401 4.741 4.340 0.000 0.000 0.249 8 Q C -0.304 175.680 176.000 -0.026 0.000 0.957 8 Q CA 0.344 56.133 55.803 -0.023 0.000 0.882 8 Q CB 0.949 29.673 28.738 -0.023 0.000 1.235 8 Q HN 0.421 nan 8.270 nan 0.000 0.439 9 M N 0.392 119.973 119.600 -0.032 0.000 2.618 9 M HA 0.482 4.962 4.480 0.000 0.000 0.281 9 M C -1.092 175.177 176.300 -0.051 0.000 1.267 9 M CA -0.618 54.660 55.300 -0.038 0.000 0.845 9 M CB 2.971 35.550 32.600 -0.035 0.000 1.732 9 M HN 0.494 nan 8.290 nan 0.000 0.461 10 T N 0.902 115.420 114.554 -0.062 0.000 2.912 10 T HA 0.586 4.936 4.350 0.000 0.000 0.299 10 T C -1.743 172.891 174.700 -0.110 0.000 1.052 10 T CA -0.655 61.390 62.100 -0.092 0.000 0.996 10 T CB 2.284 71.093 68.868 -0.099 0.000 1.070 10 T HN 0.509 nan 8.240 nan 0.000 0.465 11 V N 3.214 123.041 119.914 -0.145 0.000 2.483 11 V HA 0.778 4.898 4.120 0.000 0.000 0.297 11 V C -0.824 175.102 176.094 -0.279 0.000 1.027 11 V CA 0.051 62.260 62.300 -0.152 0.000 0.855 11 V CB 1.611 33.378 31.823 -0.094 0.000 0.995 11 V HN 1.022 nan 8.190 nan 0.000 0.424 12 T N 9.018 123.351 114.554 -0.368 0.000 2.916 12 T HA 0.776 5.126 4.350 0.000 0.000 0.292 12 T C -2.950 171.622 174.700 -0.214 0.000 1.064 12 T CA -1.147 60.427 62.100 -0.877 0.000 1.011 12 T CB 2.421 70.189 68.868 -1.835 0.000 1.152 12 T HN 0.696 nan 8.240 nan 0.000 0.510 13 P HA 0.751 nan 4.420 nan 0.000 0.324 13 P C -1.845 175.801 177.300 0.577 0.000 1.409 13 P CA -0.843 62.569 63.100 0.519 0.000 1.240 13 P CB 2.673 34.473 31.700 0.167 0.000 1.872 14 V N 2.712 122.586 119.914 -0.067 0.000 3.077 14 V HA 0.314 4.434 4.120 0.000 0.000 0.299 14 V C -0.548 175.356 176.094 -0.317 0.000 1.276 14 V CA -0.461 61.633 62.300 -0.343 0.000 0.993 14 V CB 2.014 33.499 31.823 -0.563 0.000 1.076 14 V HN 0.429 nan 8.190 nan 0.000 0.434 15 Y N 2.282 122.477 120.300 -0.176 0.000 2.511 15 Y HA 0.305 4.855 4.550 0.000 0.000 0.279 15 Y C 1.253 177.081 175.900 -0.119 0.000 1.157 15 Y CA -0.215 57.806 58.100 -0.130 0.000 1.300 15 Y CB 0.037 38.417 38.460 -0.133 0.000 1.052 15 Y HN 0.614 nan 8.280 nan 0.000 0.529 16 N N 0.778 119.459 118.700 -0.032 0.000 2.411 16 N HA 0.191 4.931 4.740 0.000 0.000 0.261 16 N C 1.236 176.723 175.510 -0.039 0.000 1.248 16 N CA 1.444 54.462 53.050 -0.055 0.000 0.885 16 N CB 0.666 39.084 38.487 -0.115 0.000 1.062 16 N HN 0.507 nan 8.380 nan 0.000 0.471 17 G N 0.258 109.047 108.800 -0.019 0.000 2.254 17 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 17 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 17 G C 0.072 174.973 174.900 0.002 0.000 1.003 17 G CA 0.112 45.205 45.100 -0.012 0.000 0.622 17 G HN 0.668 nan 8.290 nan 0.000 0.507 18 C N 0.767 120.076 119.300 0.016 0.000 2.562 18 C HA 0.809 5.269 4.460 0.000 0.000 0.332 18 C C -0.928 174.078 174.990 0.027 0.000 1.201 18 C CA -0.602 58.430 59.018 0.024 0.000 1.803 18 C CB 1.780 29.540 27.740 0.034 0.000 2.328 18 C HN 0.417 nan 8.230 nan 0.000 0.500 19 D N 0.314 120.726 120.400 0.020 0.000 2.472 19 D HA 0.153 4.793 4.640 0.000 0.000 0.248 19 D C 0.695 177.001 176.300 0.011 0.000 1.271 19 D CA -0.106 53.901 54.000 0.012 0.000 0.888 19 D CB 0.877 41.676 40.800 -0.001 0.000 1.337 19 D HN 0.635 nan 8.370 nan 0.000 0.526 20 S N -0.033 115.678 115.700 0.018 0.000 2.515 20 S HA 0.173 4.643 4.470 0.000 0.000 0.231 20 S C 1.030 175.633 174.600 0.005 0.000 0.987 20 S CA 0.286 58.496 58.200 0.016 0.000 0.936 20 S CB 0.327 63.543 63.200 0.028 0.000 0.766 20 S HN 0.337 nan 8.310 nan 0.000 0.528 21 G N 0.483 109.281 108.800 -0.003 0.000 2.711 21 G HA2 0.463 4.423 3.960 0.000 0.000 0.288 21 G HA3 0.463 4.423 3.960 0.000 0.000 0.288 21 G C -1.214 173.675 174.900 -0.017 0.000 1.451 21 G CA -0.780 44.313 45.100 -0.011 0.000 1.186 21 G HN 0.272 nan 8.290 nan 0.000 0.560 22 E N 0.327 120.517 120.200 -0.017 0.000 2.392 22 E HA 0.480 4.830 4.350 0.000 0.000 0.264 22 E C 0.626 177.210 176.600 -0.026 0.000 1.024 22 E CA 0.463 56.850 56.400 -0.021 0.000 0.903 22 E CB 1.472 31.161 29.700 -0.019 0.000 0.963 22 E HN 0.624 nan 8.360 nan 0.000 0.432 23 G N 2.544 111.326 108.800 -0.029 0.000 2.682 23 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 23 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 23 G C -2.920 171.963 174.900 -0.028 0.000 1.425 23 G CA -0.974 44.108 45.100 -0.030 0.000 0.807 23 G HN 0.371 nan 8.290 nan 0.000 0.482 24 P HA 0.503 nan 4.420 nan 0.000 0.311 24 P C -1.637 175.660 177.300 -0.005 0.000 1.419 24 P CA -0.576 62.511 63.100 -0.022 0.000 1.121 24 P CB 2.970 34.657 31.700 -0.021 0.000 1.471 25 Q N 0.404 120.203 119.800 -0.003 0.000 2.394 25 Q HA 0.638 4.978 4.340 0.000 0.000 0.273 25 Q C -0.323 175.690 176.000 0.022 0.000 1.089 25 Q CA -0.713 55.112 55.803 0.036 0.000 0.812 25 Q CB 2.496 31.280 28.738 0.078 0.000 1.353 25 Q HN 0.574 nan 8.270 nan 0.000 0.438 26 S N 0.035 115.759 115.700 0.039 0.000 2.671 26 S HA 0.815 5.285 4.470 0.000 0.000 0.299 26 S C -0.443 174.191 174.600 0.057 0.000 1.116 26 S CA -0.712 57.513 58.200 0.042 0.000 0.912 26 S CB 2.082 65.307 63.200 0.042 0.000 1.130 26 S HN 0.903 nan 8.310 nan 0.000 0.501 27 V N 1.090 121.041 119.914 0.062 0.000 3.090 27 V HA 0.136 4.256 4.120 0.000 0.000 0.448 27 V C -1.593 174.491 176.094 -0.017 0.000 0.682 27 V CA 0.169 62.496 62.300 0.045 0.000 1.983 27 V CB -0.902 30.948 31.823 0.045 0.000 2.463 27 V HN 1.414 nan 8.190 nan 0.000 0.491 28 R N 4.051 124.493 120.500 -0.096 0.000 4.963 28 R HA 0.507 4.847 4.340 0.000 0.000 0.301 28 R C -0.331 175.855 176.300 -0.191 0.000 0.836 28 R CA -0.049 55.984 56.100 -0.113 0.000 1.344 28 R CB 0.693 31.038 30.300 0.074 0.000 1.336 28 R HN 1.567 nan 8.270 nan 0.000 0.587 29 G N 1.919 110.486 108.800 -0.388 0.000 2.519 29 G HA2 0.839 4.799 3.960 0.000 0.000 0.307 29 G HA3 0.839 4.799 3.960 0.000 0.000 0.307 29 G C -1.526 172.913 174.900 -0.768 0.000 1.266 29 G CA -0.484 44.340 45.100 -0.460 0.000 0.970 29 G HN 0.306 nan 8.290 nan 0.000 0.481 30 Y N -0.971 119.118 120.300 -0.351 0.000 2.741 30 Y HA 0.485 5.035 4.550 0.000 0.000 0.339 30 Y C -0.336 175.215 175.900 -0.581 0.000 1.226 30 Y CA -0.787 57.118 58.100 -0.326 0.000 1.072 30 Y CB 1.458 39.824 38.460 -0.158 0.000 1.331 30 Y HN 0.437 nan 8.280 nan 0.000 0.453 31 F N -0.076 119.791 119.950 -0.138 0.000 2.294 31 F HA 0.210 4.737 4.527 0.000 0.000 0.241 31 F C 1.203 176.851 175.800 -0.255 0.000 1.009 31 F CA 0.222 58.014 58.000 -0.347 0.000 1.165 31 F CB -0.032 38.433 39.000 -0.893 0.000 1.445 31 F HN 0.364 nan 8.300 nan 0.000 0.632 32 D N 0.070 120.460 120.400 -0.018 0.000 2.389 32 D HA 0.304 4.944 4.640 0.000 0.000 0.206 32 D C 0.463 176.735 176.300 -0.046 0.000 1.055 32 D CA 0.351 54.325 54.000 -0.044 0.000 0.856 32 D CB 0.177 40.955 40.800 -0.036 0.000 0.957 32 D HN 0.141 nan 8.370 nan 0.000 0.509 33 A N 0.211 123.002 122.820 -0.047 0.000 2.261 33 A HA 0.557 4.877 4.320 0.000 0.000 0.323 33 A C -0.266 177.245 177.584 -0.122 0.000 1.107 33 A CA -0.581 51.412 52.037 -0.074 0.000 0.883 33 A CB 1.149 20.110 19.000 -0.065 0.000 1.251 33 A HN -0.008 nan 8.150 nan 0.000 0.502 34 V N 0.712 120.546 119.914 -0.133 0.000 2.455 34 V HA 0.537 4.657 4.120 0.000 0.000 0.273 34 V C 0.485 176.422 176.094 -0.262 0.000 1.045 34 V CA 0.216 62.423 62.300 -0.156 0.000 0.976 34 V CB 0.332 32.092 31.823 -0.105 0.000 0.993 34 V HN 1.273 nan 8.190 nan 0.000 0.475 35 A N 5.337 127.953 122.820 -0.339 0.000 2.305 35 A HA 0.878 5.198 4.320 0.000 0.000 0.322 35 A C 0.271 177.704 177.584 -0.251 0.000 1.187 35 A CA 0.046 51.767 52.037 -0.526 0.000 0.825 35 A CB 1.238 19.797 19.000 -0.736 0.000 1.164 35 A HN 1.421 nan 8.150 nan 0.000 0.498 36 G N 0.760 109.437 108.800 -0.204 0.000 2.495 36 G HA2 0.584 4.544 3.960 0.000 0.000 0.318 36 G HA3 0.584 4.544 3.960 0.000 0.000 0.318 36 G C -1.043 173.852 174.900 -0.008 0.000 1.257 36 G CA -0.446 44.608 45.100 -0.076 0.000 0.962 36 G HN 0.682 nan 8.290 nan 0.000 0.483 37 E N 1.401 121.623 120.200 0.036 0.000 2.186 37 E HA 0.208 4.558 4.350 0.000 0.000 0.255 37 E C -0.855 175.797 176.600 0.088 0.000 0.881 37 E CA -0.750 55.699 56.400 0.083 0.000 0.752 37 E CB 1.403 31.176 29.700 0.121 0.000 1.176 37 E HN 0.337 nan 8.360 nan 0.000 0.421 38 N N 1.733 120.476 118.700 0.071 0.000 2.419 38 N HA 0.217 4.957 4.740 0.000 0.000 0.277 38 N C -1.122 174.431 175.510 0.071 0.000 1.006 38 N CA -0.423 52.665 53.050 0.063 0.000 0.923 38 N CB 1.969 40.467 38.487 0.018 0.000 1.140 38 N HN 0.199 nan 8.380 nan 0.000 0.488 39 V N 2.729 122.733 119.914 0.151 0.000 2.370 39 V HA 0.361 4.481 4.120 0.000 0.000 0.283 39 V C -0.551 175.342 176.094 -0.334 0.000 1.023 39 V CA -0.602 61.826 62.300 0.214 0.000 0.857 39 V CB 0.439 32.913 31.823 1.085 0.000 0.985 39 V HN 0.480 nan 8.190 nan 0.000 0.443 40 K N 6.660 126.547 120.400 -0.855 0.000 2.354 40 K HA 0.405 4.725 4.320 0.000 0.000 0.257 40 K C -1.385 174.580 176.600 -1.058 0.000 1.062 40 K CA -0.137 55.738 56.287 -0.686 0.000 0.971 40 K CB 0.933 33.202 32.500 -0.385 0.000 1.305 40 K HN 0.822 nan 8.250 nan 0.000 0.449 41 Y N 0.125 119.817 120.300 -1.012 0.000 2.742 41 Y HA 0.080 4.630 4.550 0.000 0.000 0.248 41 Y C 0.491 176.466 175.900 0.125 0.000 1.132 41 Y CA -0.499 57.163 58.100 -0.731 0.000 1.142 41 Y CB 0.614 37.712 38.460 -2.269 0.000 1.222 41 Y HN 0.509 nan 8.280 nan 0.000 0.575 42 D N 0.142 120.588 120.400 0.076 0.000 2.178 42 D HA -0.086 4.554 4.640 0.000 0.000 0.202 42 D C 1.684 178.075 176.300 0.151 0.000 0.974 42 D CA 1.384 55.465 54.000 0.134 0.000 0.841 42 D CB 0.293 41.138 40.800 0.074 0.000 0.953 42 D HN 0.277 nan 8.370 nan 0.000 0.478 43 L N -0.436 120.865 121.223 0.130 0.000 2.168 43 L HA 0.078 4.418 4.340 0.000 0.000 0.203 43 L C 1.837 178.700 176.870 -0.011 0.000 1.078 43 L CA 1.175 56.042 54.840 0.044 0.000 0.780 43 L CB -0.442 41.622 42.059 0.008 0.000 0.939 43 L HN -0.138 nan 8.230 nan 0.000 0.451 44 T N -1.398 113.078 114.554 -0.131 0.000 3.132 44 T HA 0.279 4.629 4.350 0.000 0.000 0.274 44 T C -0.398 174.150 174.700 -0.252 0.000 1.011 44 T CA -0.071 61.883 62.100 -0.242 0.000 0.899 44 T CB -0.119 68.520 68.868 -0.382 0.000 1.089 44 T HN -0.120 nan 8.240 nan 0.000 0.543 45 Y N 0.562 120.922 120.300 0.099 0.000 2.534 45 Y HA 0.738 5.288 4.550 0.000 0.000 0.329 45 Y C -0.245 175.656 175.900 0.001 0.000 1.154 45 Y CA -1.636 56.515 58.100 0.086 0.000 1.192 45 Y CB 0.921 39.500 38.460 0.199 0.000 1.275 45 Y HN -0.113 nan 8.280 nan 0.000 0.491 46 L N 0.702 121.980 121.223 0.092 0.000 2.469 46 L HA 0.800 5.140 4.340 0.000 0.000 0.256 46 L C -0.822 175.866 176.870 -0.303 0.000 1.006 46 L CA -1.126 53.626 54.840 -0.147 0.000 0.832 46 L CB 1.971 43.977 42.059 -0.088 0.000 1.421 46 L HN 0.698 nan 8.230 nan 0.000 0.410 47 A N 0.339 122.831 122.820 -0.546 0.000 2.317 47 A HA 0.869 5.189 4.320 0.000 0.000 0.327 47 A C -1.196 176.288 177.584 -0.166 0.000 1.178 47 A CA -0.188 51.612 52.037 -0.396 0.000 0.817 47 A CB 0.537 19.229 19.000 -0.513 0.000 1.189 47 A HN 0.680 nan 8.150 nan 0.000 0.489 48 D N -0.393 119.944 120.400 -0.105 0.000 2.677 48 D HA 0.466 5.106 4.640 0.000 0.000 0.298 48 D C -0.657 175.615 176.300 -0.047 0.000 1.250 48 D CA -0.169 53.791 54.000 -0.067 0.000 0.888 48 D CB 1.035 41.794 40.800 -0.069 0.000 1.397 48 D HN 0.385 nan 8.370 nan 0.000 0.461 49 T N 0.909 115.437 114.554 -0.044 0.000 2.910 49 T HA 0.393 4.743 4.350 0.000 0.000 0.293 49 T C -0.063 174.618 174.700 -0.030 0.000 1.015 49 T CA -0.398 61.684 62.100 -0.030 0.000 1.094 49 T CB 0.583 69.424 68.868 -0.045 0.000 0.968 49 T HN 0.090 nan 8.240 nan 0.000 0.521 50 Q N 0.426 120.241 119.800 0.025 0.000 2.266 50 Q HA 0.604 4.944 4.340 0.000 0.000 0.261 50 Q C -0.045 175.911 176.000 -0.073 0.000 0.985 50 Q CA -1.001 54.770 55.803 -0.054 0.000 0.873 50 Q CB 2.036 30.816 28.738 0.069 0.000 1.306 50 Q HN 0.804 nan 8.270 nan 0.000 0.447 51 G N 1.672 110.296 108.800 -0.293 0.000 2.502 51 G HA2 0.613 4.573 3.960 0.000 0.000 0.311 51 G HA3 0.613 4.573 3.960 0.000 0.000 0.311 51 G C -1.310 173.420 174.900 -0.284 0.000 1.270 51 G CA -0.265 44.741 45.100 -0.156 0.000 0.948 51 G HN 0.367 nan 8.290 nan 0.000 0.487 52 F N 1.341 121.331 119.950 0.066 0.000 2.449 52 F HA 0.481 5.008 4.527 0.000 0.000 0.342 52 F C 0.510 176.367 175.800 0.096 0.000 1.127 52 F CA -0.613 57.437 58.000 0.083 0.000 0.975 52 F CB 2.788 41.841 39.000 0.088 0.000 1.146 52 F HN 0.211 nan 8.300 nan 0.000 0.444 53 T N 1.944 116.634 114.554 0.227 0.000 2.786 53 T HA 0.424 4.774 4.350 0.000 0.000 0.283 53 T C 0.756 175.565 174.700 0.181 0.000 0.992 53 T CA -0.659 61.546 62.100 0.174 0.000 0.954 53 T CB 1.558 70.496 68.868 0.117 0.000 0.934 53 T HN 0.814 nan 8.240 nan 0.000 0.440 54 G N 1.967 110.861 108.800 0.157 0.000 3.393 54 G HA2 0.340 4.300 3.960 0.000 0.000 0.255 54 G HA3 0.340 4.300 3.960 0.000 0.000 0.255 54 G C 0.991 175.964 174.900 0.120 0.000 1.097 54 G CA 0.243 45.427 45.100 0.140 0.000 0.780 54 G HN 0.726 nan 8.290 nan 0.000 0.540 55 V N 0.790 120.771 119.914 0.110 0.000 0.765 55 V HA -0.481 3.639 4.120 0.000 0.000 0.094 55 V C 1.978 178.121 176.094 0.081 0.000 0.788 55 V CA 3.172 65.526 62.300 0.091 0.000 3.070 55 V CB -0.697 31.185 31.823 0.098 0.000 0.242 55 V HN 0.535 nan 8.190 nan 0.000 0.121 56 Q N -0.912 118.940 119.800 0.087 0.000 2.472 56 Q HA 0.125 4.465 4.340 0.000 0.000 0.208 56 Q C 0.728 176.786 176.000 0.098 0.000 0.958 56 Q CA 0.735 56.587 55.803 0.082 0.000 0.932 56 Q CB -0.145 28.642 28.738 0.081 0.000 1.007 56 Q HN 0.773 nan 8.270 nan 0.000 0.508 57 C N 1.359 120.733 119.300 0.123 0.000 2.289 57 C HA 0.273 4.733 4.460 0.000 0.000 0.340 57 C C 1.249 176.315 174.990 0.125 0.000 1.152 57 C CA -0.559 58.563 59.018 0.173 0.000 1.650 57 C CB -0.960 26.894 27.740 0.190 0.000 2.203 57 C HN 0.442 nan 8.230 nan 0.000 0.511 58 I N 2.349 122.953 120.570 0.058 0.000 3.806 58 I HA 0.091 4.261 4.170 0.000 0.000 0.321 58 I C 0.426 176.498 176.117 -0.075 0.000 1.315 58 I CA 0.034 61.325 61.300 -0.016 0.000 1.148 58 I CB -0.582 37.380 38.000 -0.065 0.000 1.028 58 I HN 0.612 nan 8.210 nan 0.000 0.415 59 Y N 1.064 121.386 120.300 0.036 0.000 2.223 59 Y HA 0.179 4.729 4.550 0.000 0.000 0.352 59 Y C 1.060 176.968 175.900 0.014 0.000 1.293 59 Y CA -0.262 57.855 58.100 0.028 0.000 1.601 59 Y CB 0.342 38.822 38.460 0.033 0.000 1.407 59 Y HN -0.115 nan 8.280 nan 0.000 0.639 60 I N 1.383 122.067 120.570 0.189 0.000 2.696 60 I HA -0.019 4.151 4.170 0.000 0.000 0.284 60 I C -0.492 175.657 176.117 0.053 0.000 1.129 60 I CA -0.031 61.317 61.300 0.080 0.000 1.410 60 I CB 0.223 38.249 38.000 0.043 0.000 1.399 60 I HN 0.441 nan 8.210 nan 0.000 0.579 61 D N 4.705 125.114 120.400 0.015 0.000 2.256 61 D HA 0.285 4.925 4.640 0.000 0.000 0.250 61 D C -0.597 175.637 176.300 -0.109 0.000 1.093 61 D CA -0.078 53.906 54.000 -0.027 0.000 0.882 61 D CB 0.745 41.551 40.800 0.011 0.000 1.185 61 D HN 0.314 nan 8.370 nan 0.000 0.437 62 N N 0.470 119.065 118.700 -0.176 0.000 2.314 62 N HA 0.670 5.410 4.740 0.000 0.000 0.294 62 N C -1.206 174.103 175.510 -0.335 0.000 1.029 62 N CA -0.619 52.318 53.050 -0.189 0.000 0.845 62 N CB 2.041 40.459 38.487 -0.114 0.000 1.321 62 N HN 0.327 nan 8.380 nan 0.000 0.481 63 A N 1.466 124.108 122.820 -0.296 0.000 2.330 63 A HA 0.582 4.902 4.320 0.000 0.000 0.313 63 A C -0.710 176.801 177.584 -0.120 0.000 1.124 63 A CA -0.640 51.209 52.037 -0.313 0.000 0.774 63 A CB 0.848 19.648 19.000 -0.334 0.000 1.198 63 A HN 0.613 nan 8.150 nan 0.000 0.465 64 E N 2.433 122.596 120.200 -0.061 0.000 2.186 64 E HA 0.214 4.564 4.350 0.000 0.000 0.255 64 E C -0.816 175.807 176.600 0.038 0.000 0.881 64 E CA -0.856 55.539 56.400 -0.008 0.000 0.752 64 E CB 1.126 30.821 29.700 -0.009 0.000 1.176 64 E HN 0.696 nan 8.360 nan 0.000 0.421 65 N N 2.114 120.851 118.700 0.063 0.000 2.415 65 N HA 0.029 4.769 4.740 0.000 0.000 0.248 65 N C -0.156 175.418 175.510 0.106 0.000 1.271 65 N CA 0.094 53.204 53.050 0.099 0.000 0.913 65 N CB 0.482 39.051 38.487 0.137 0.000 1.129 65 N HN 0.358 nan 8.380 nan 0.000 0.444 66 D N -0.631 119.846 120.400 0.129 0.000 2.369 66 D HA 0.111 4.751 4.640 0.000 0.000 0.241 66 D C 1.524 177.876 176.300 0.087 0.000 1.271 66 D CA -0.036 54.032 54.000 0.113 0.000 0.942 66 D CB 0.095 40.981 40.800 0.143 0.000 1.129 66 D HN 0.573 nan 8.370 nan 0.000 0.476 67 G N -0.161 108.667 108.800 0.046 0.000 2.485 67 G HA2 -0.218 3.742 3.960 0.000 0.000 0.221 67 G HA3 -0.218 3.742 3.960 0.000 0.000 0.221 67 G C 1.252 176.127 174.900 -0.040 0.000 1.115 67 G CA 1.144 46.242 45.100 -0.004 0.000 0.751 67 G HN 0.480 nan 8.290 nan 0.000 0.567 68 A N -0.729 122.077 122.820 -0.023 0.000 2.123 68 A HA 0.517 4.837 4.320 0.000 0.000 0.214 68 A C 0.191 177.533 177.584 -0.402 0.000 1.152 68 A CA 0.173 52.110 52.037 -0.167 0.000 0.728 68 A CB 0.056 19.006 19.000 -0.084 0.000 0.814 68 A HN 0.209 nan 8.150 nan 0.000 0.464 69 F N 0.057 120.017 119.950 0.016 0.000 2.659 69 F HA 0.311 4.838 4.527 0.000 0.000 0.342 69 F C -0.211 175.594 175.800 0.009 0.000 1.168 69 F CA -0.610 57.396 58.000 0.011 0.000 1.003 69 F CB 1.585 40.593 39.000 0.013 0.000 1.267 69 F HN 0.056 nan 8.300 nan 0.000 0.463 70 E N 4.723 124.991 120.200 0.113 0.000 2.028 70 E HA 0.292 4.642 4.350 0.000 0.000 0.275 70 E C -0.305 176.338 176.600 0.070 0.000 1.171 70 E CA -0.137 56.304 56.400 0.069 0.000 1.186 70 E CB 0.538 30.250 29.700 0.020 0.000 1.256 70 E HN 0.506 nan 8.360 nan 0.000 0.474 71 I N 1.779 122.402 120.570 0.089 0.000 2.395 71 I HA 0.108 4.278 4.170 0.000 0.000 0.289 71 I C -0.041 176.093 176.117 0.028 0.000 1.023 71 I CA -0.462 60.876 61.300 0.063 0.000 1.350 71 I CB 0.898 38.944 38.000 0.075 0.000 1.409 71 I HN 0.113 nan 8.210 nan 0.000 0.507 72 D N 5.801 126.207 120.400 0.010 0.000 2.392 72 D HA 0.196 4.836 4.640 0.000 0.000 0.228 72 D C -0.485 175.798 176.300 -0.028 0.000 1.074 72 D CA -0.160 53.830 54.000 -0.016 0.000 0.838 72 D CB 2.014 42.802 40.800 -0.019 0.000 1.067 72 D HN 0.113 nan 8.370 nan 0.000 0.511 73 V N 2.970 122.851 119.914 -0.055 0.000 2.427 73 V HA 0.191 4.311 4.120 0.000 0.000 0.268 73 V C -0.216 175.823 176.094 -0.092 0.000 1.046 73 V CA -0.061 62.198 62.300 -0.069 0.000 0.970 73 V CB 0.578 32.319 31.823 -0.138 0.000 1.001 73 V HN 0.369 nan 8.190 nan 0.000 0.476 74 E N 5.643 125.789 120.200 -0.089 0.000 2.158 74 E HA 0.552 4.902 4.350 0.000 0.000 0.271 74 E C -0.975 175.556 176.600 -0.115 0.000 0.911 74 E CA -0.424 55.917 56.400 -0.098 0.000 0.767 74 E CB 1.929 31.566 29.700 -0.105 0.000 1.120 74 E HN 0.775 nan 8.360 nan 0.000 0.405 75 E N 1.356 121.514 120.200 -0.071 0.000 2.340 75 E HA 0.525 4.875 4.350 0.000 0.000 0.273 75 E C -1.243 175.351 176.600 -0.010 0.000 0.891 75 E CA -0.765 55.615 56.400 -0.033 0.000 0.757 75 E CB 2.529 32.239 29.700 0.016 0.000 1.231 75 E HN 0.242 nan 8.360 nan 0.000 0.439 76 T N 0.882 115.439 114.554 0.004 0.000 3.291 76 T HA 0.587 4.937 4.350 0.000 0.000 0.344 76 T C -0.203 174.514 174.700 0.027 0.000 1.293 76 T CA -0.186 61.922 62.100 0.014 0.000 1.108 76 T CB 1.530 70.394 68.868 -0.007 0.000 1.231 76 T HN 0.933 nan 8.240 nan 0.000 0.474 77 G N 2.635 111.457 108.800 0.037 0.000 2.545 77 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 77 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 77 G C -0.763 174.179 174.900 0.069 0.000 1.314 77 G CA -0.807 44.318 45.100 0.043 0.000 0.906 77 G HN 0.853 nan 8.290 nan 0.000 0.563 78 Q N 0.461 120.302 119.800 0.069 0.000 2.421 78 Q HA 0.417 4.757 4.340 0.000 0.000 0.255 78 Q C 1.169 177.237 176.000 0.113 0.000 1.013 78 Q CA -0.047 55.805 55.803 0.083 0.000 0.895 78 Q CB 0.636 29.414 28.738 0.067 0.000 1.271 78 Q HN 0.542 nan 8.270 nan 0.000 0.460 79 R N 0.774 121.346 120.500 0.121 0.000 2.822 79 R HA 0.419 4.759 4.340 0.000 0.000 0.277 79 R C 0.116 176.513 176.300 0.161 0.000 1.102 79 R CA 0.267 56.458 56.100 0.152 0.000 1.207 79 R CB 0.346 30.722 30.300 0.127 0.000 1.139 79 R HN 0.520 nan 8.270 nan 0.000 0.557 80 I N -0.981 119.699 120.570 0.182 0.000 3.395 80 I HA 0.251 4.421 4.170 0.000 0.000 0.318 80 I C -1.128 174.988 176.117 -0.001 0.000 1.262 80 I CA -1.053 60.332 61.300 0.143 0.000 0.910 80 I CB 2.200 40.425 38.000 0.374 0.000 1.329 80 I HN 0.304 nan 8.210 nan 0.000 0.485 81 K N 1.465 121.759 120.400 -0.177 0.000 2.358 81 K HA 0.646 4.966 4.320 0.000 0.000 0.260 81 K C -1.660 174.659 176.600 -0.469 0.000 0.956 81 K CA -0.471 55.688 56.287 -0.213 0.000 0.834 81 K CB 1.742 34.169 32.500 -0.120 0.000 1.102 81 K HN 0.454 nan 8.250 nan 0.000 0.431 82 C N 3.578 122.688 119.300 -0.318 0.000 2.493 82 C HA 0.633 5.093 4.460 0.000 0.000 0.326 82 C C -2.582 172.346 174.990 -0.104 0.000 1.200 82 C CA -1.623 57.229 59.018 -0.277 0.000 1.739 82 C CB 1.648 29.409 27.740 0.036 0.000 2.300 82 C HN 0.615 nan 8.230 nan 0.000 0.500 83 P HA 0.425 nan 4.420 nan 0.000 0.301 83 P C -1.006 176.296 177.300 0.004 0.000 1.399 83 P CA 0.172 63.246 63.100 -0.045 0.000 0.950 83 P CB 1.373 33.025 31.700 -0.079 0.000 0.972 84 A N 3.180 126.011 122.820 0.018 0.000 2.271 84 A HA 0.700 5.020 4.320 0.000 0.000 0.288 84 A C 0.698 178.248 177.584 -0.058 0.000 1.094 84 A CA -0.438 51.613 52.037 0.024 0.000 0.828 84 A CB 0.126 19.165 19.000 0.066 0.000 1.091 84 A HN 0.506 nan 8.150 nan 0.000 0.493 85 G N 1.138 109.884 108.800 -0.090 0.000 3.102 85 G HA2 0.486 4.446 3.960 0.000 0.000 0.345 85 G HA3 0.486 4.446 3.960 0.000 0.000 0.345 85 G C -0.228 174.487 174.900 -0.307 0.000 1.200 85 G CA -0.472 44.459 45.100 -0.283 0.000 1.163 85 G HN 0.638 nan 8.290 nan 0.000 0.465 86 K N 1.230 121.451 120.400 -0.298 0.000 2.098 86 K HA 0.296 4.616 4.320 0.000 0.000 0.257 86 K C 0.340 176.849 176.600 -0.152 0.000 0.999 86 K CA -0.428 55.789 56.287 -0.117 0.000 0.924 86 K CB 1.522 34.012 32.500 -0.017 0.000 1.028 86 K HN 0.468 nan 8.250 nan 0.000 0.466 87 Q N -0.315 119.612 119.800 0.211 0.000 2.306 87 Q HA 0.106 4.446 4.340 0.000 0.000 0.241 87 Q C 1.233 177.334 176.000 0.168 0.000 0.948 87 Q CA -0.307 55.723 55.803 0.378 0.000 0.886 87 Q CB 1.115 30.073 28.738 0.367 0.000 1.227 87 Q HN 0.915 nan 8.270 nan 0.000 0.457 88 G N 0.829 109.659 108.800 0.051 0.000 2.394 88 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 88 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 88 G C -0.056 174.711 174.900 -0.222 0.000 1.165 88 G CA 0.180 45.158 45.100 -0.204 0.000 0.784 88 G HN 0.480 nan 8.290 nan 0.000 0.535 89 Y N 0.080 120.329 120.300 -0.085 0.000 2.597 89 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 89 Y C 0.232 176.115 175.900 -0.028 0.000 1.216 89 Y CA -0.707 57.375 58.100 -0.030 0.000 1.463 89 Y CB 0.214 38.699 38.460 0.041 0.000 1.303 89 Y HN -0.014 nan 8.280 nan 0.000 0.576 90 F N 5.133 125.233 119.950 0.250 0.000 2.427 90 F HA 0.451 4.978 4.527 0.000 0.000 0.352 90 F C -2.090 173.792 175.800 0.137 0.000 1.100 90 F CA -1.405 56.687 58.000 0.153 0.000 1.191 90 F CB 0.779 39.846 39.000 0.112 0.000 1.128 90 F HN 0.274 nan 8.300 nan 0.000 0.533 91 P HA 0.590 nan 4.420 nan 0.000 0.352 91 P C -2.021 175.371 177.300 0.154 0.000 1.277 91 P CA -0.726 62.488 63.100 0.189 0.000 1.419 91 P CB 3.525 35.317 31.700 0.153 0.000 2.584 92 L N 0.984 122.282 121.223 0.126 0.000 2.543 92 L HA 0.536 4.876 4.340 0.000 0.000 0.265 92 L C -1.057 175.860 176.870 0.077 0.000 0.945 92 L CA -0.200 54.708 54.840 0.113 0.000 0.869 92 L CB 1.758 43.898 42.059 0.135 0.000 1.294 92 L HN 0.162 nan 8.230 nan 0.000 0.405 93 L N 3.477 124.737 121.223 0.061 0.000 2.408 93 L HA 0.909 5.249 4.340 0.000 0.000 0.268 93 L C -0.644 176.225 176.870 -0.001 0.000 0.986 93 L CA -0.647 54.204 54.840 0.018 0.000 0.820 93 L CB 2.219 44.282 42.059 0.008 0.000 1.303 93 L HN 0.351 nan 8.230 nan 0.000 0.411 94 V N 4.440 124.339 119.914 -0.025 0.000 2.888 94 V HA 0.971 5.091 4.120 0.000 0.000 0.309 94 V C -2.800 173.251 176.094 -0.071 0.000 1.114 94 V CA -1.413 60.859 62.300 -0.046 0.000 0.940 94 V CB 3.320 35.162 31.823 0.031 0.000 1.021 94 V HN 0.717 nan 8.190 nan 0.000 0.426 95 P HA 0.474 nan 4.420 nan 0.000 0.356 95 P C -1.256 176.004 177.300 -0.067 0.000 1.604 95 P CA -0.287 62.766 63.100 -0.077 0.000 1.419 95 P CB 2.639 34.296 31.700 -0.072 0.000 2.231 96 G N 1.879 110.642 108.800 -0.063 0.000 2.416 96 G HA2 0.419 4.379 3.960 0.000 0.000 0.324 96 G HA3 0.419 4.379 3.960 0.000 0.000 0.324 96 G C 0.493 175.349 174.900 -0.072 0.000 1.194 96 G CA -0.646 44.420 45.100 -0.056 0.000 0.922 96 G HN 0.309 nan 8.290 nan 0.000 0.467 97 R N 1.051 121.539 120.500 -0.021 0.000 2.276 97 R HA 0.243 4.583 4.340 0.000 0.000 0.196 97 R C 1.309 177.559 176.300 -0.084 0.000 0.961 97 R CA 0.361 56.464 56.100 0.004 0.000 1.024 97 R CB 0.455 30.809 30.300 0.090 0.000 0.940 97 R HN 0.532 nan 8.270 nan 0.000 0.480 98 A N 1.371 123.943 122.820 -0.412 0.000 2.252 98 A HA 0.391 4.711 4.320 0.000 0.000 0.305 98 A C -0.359 176.359 177.584 -1.444 0.000 1.097 98 A CA -0.511 49.920 52.037 -2.675 0.000 0.849 98 A CB 0.687 16.407 19.000 -5.467 0.000 1.142 98 A HN 0.035 nan 8.150 nan 0.000 0.499 99 K N -0.441 119.158 120.400 -1.336 0.000 2.118 99 K HA 0.469 4.789 4.320 0.000 0.000 0.264 99 K C -1.228 175.600 176.600 0.379 0.000 1.000 99 K CA -0.365 55.865 56.287 -0.093 0.000 0.929 99 K CB 0.389 33.063 32.500 0.289 0.000 1.021 99 K HN 0.472 nan 8.250 nan 0.000 0.463 100 F N 0.029 120.907 119.950 1.547 0.000 2.313 100 F HA -0.216 4.311 4.527 0.000 0.000 0.226 100 F C -0.069 175.470 175.800 -0.434 0.000 1.032 100 F CA 0.174 57.971 58.000 -0.338 0.000 0.917 100 F CB -1.039 40.075 39.000 3.523 0.000 1.070 100 F HN 0.189 nan 8.300 nan 0.000 0.804 101 V N 1.498 120.752 119.914 -1.099 0.000 3.040 101 V HA 0.945 5.065 4.120 0.000 0.000 0.312 101 V C -0.736 175.137 176.094 -0.367 0.000 1.115 101 V CA -0.250 61.813 62.300 -0.394 0.000 0.998 101 V CB 2.252 33.939 31.823 -0.227 0.000 1.042 101 V HN 0.886 nan 8.190 nan 0.000 0.433 102 A N 5.327 128.061 122.820 -0.143 0.000 2.287 102 A HA 0.850 5.170 4.320 0.000 0.000 0.317 102 A C -0.306 177.185 177.584 -0.156 0.000 1.220 102 A CA -0.682 51.272 52.037 -0.138 0.000 0.835 102 A CB 0.660 19.713 19.000 0.087 0.000 1.180 102 A HN 0.834 nan 8.150 nan 0.000 0.500 103 R N 2.096 122.408 120.500 -0.314 0.000 2.445 103 R HA 0.519 4.859 4.340 0.000 0.000 0.308 103 R C -1.356 174.676 176.300 -0.447 0.000 0.961 103 R CA -0.599 55.397 56.100 -0.174 0.000 0.862 103 R CB 1.342 31.627 30.300 -0.026 0.000 1.144 103 R HN 0.785 nan 8.270 nan 0.000 0.447 104 H N 4.201 123.309 119.070 0.063 0.000 2.917 104 H HA 0.211 4.767 4.556 0.000 0.000 0.279 104 H C -0.869 174.440 175.328 -0.032 0.000 1.211 104 H CA -0.594 55.461 56.048 0.012 0.000 1.534 104 H CB 0.940 30.705 29.762 0.006 0.000 1.581 104 H HN 0.162 nan 8.280 nan 0.000 0.510 105 L N 1.189 122.382 121.223 -0.051 0.000 2.360 105 L HA 0.520 4.860 4.340 0.000 0.000 0.271 105 L C 1.201 177.889 176.870 -0.303 0.000 1.057 105 L CA -0.510 54.113 54.840 -0.362 0.000 0.803 105 L CB 1.381 43.058 42.059 -0.637 0.000 1.207 105 L HN 0.598 nan 8.230 nan 0.000 0.445 106 G N -0.087 108.461 108.800 -0.419 0.000 2.468 106 G HA2 0.485 4.445 3.960 0.000 0.000 0.315 106 G HA3 0.485 4.445 3.960 0.000 0.000 0.315 106 G C -0.522 174.220 174.900 -0.263 0.000 1.203 106 G CA -0.367 44.590 45.100 -0.238 0.000 0.962 106 G HN 0.604 nan 8.290 nan 0.000 0.476 107 S N 2.017 117.620 115.700 -0.161 0.000 2.411 107 S HA 0.630 5.100 4.470 0.000 0.000 0.294 107 S C 0.575 175.128 174.600 -0.078 0.000 1.115 107 S CA -0.392 57.740 58.200 -0.113 0.000 1.071 107 S CB 1.435 64.604 63.200 -0.052 0.000 0.967 107 S HN 0.804 nan 8.310 nan 0.000 0.488 108 G N 2.367 111.119 108.800 -0.080 0.000 2.348 108 G HA2 0.389 4.349 3.960 0.000 0.000 0.312 108 G HA3 0.389 4.349 3.960 0.000 0.000 0.312 108 G C 0.322 175.187 174.900 -0.059 0.000 1.126 108 G CA -0.991 44.071 45.100 -0.062 0.000 0.865 108 G HN 0.739 nan 8.290 nan 0.000 0.474 109 K N 0.574 120.944 120.400 -0.051 0.000 2.262 109 K HA 0.035 4.355 4.320 0.000 0.000 0.200 109 K C 0.537 177.109 176.600 -0.047 0.000 1.049 109 K CA 0.622 56.876 56.287 -0.056 0.000 0.979 109 K CB 0.225 32.698 32.500 -0.045 0.000 0.773 109 K HN 0.332 nan 8.250 nan 0.000 0.474 110 K N 1.956 122.333 120.400 -0.038 0.000 2.267 110 K HA 0.062 4.382 4.320 0.000 0.000 0.282 110 K C 0.716 177.298 176.600 -0.031 0.000 1.078 110 K CA -0.017 56.252 56.287 -0.030 0.000 0.903 110 K CB 1.324 33.809 32.500 -0.025 0.000 1.111 110 K HN 0.051 nan 8.250 nan 0.000 0.475 111 S N 2.048 117.731 115.700 -0.028 0.000 2.500 111 S HA -0.275 4.195 4.470 0.000 0.000 0.306 111 S C 0.850 175.428 174.600 -0.037 0.000 1.065 111 S CA 1.131 59.312 58.200 -0.031 0.000 1.063 111 S CB -1.146 62.040 63.200 -0.024 0.000 0.664 111 S HN 0.690 nan 8.310 nan 0.000 0.504 112 V N -0.381 119.510 119.914 -0.038 0.000 3.659 112 V HA -0.097 4.023 4.120 0.000 0.000 0.522 112 V C -2.475 173.593 176.094 -0.044 0.000 0.682 112 V CA -0.017 62.257 62.300 -0.043 0.000 2.079 112 V CB -1.392 30.397 31.823 -0.057 0.000 2.491 112 V HN 0.532 nan 8.190 nan 0.000 0.514 113 P HA 0.235 nan 4.420 nan 0.000 0.266 113 P C 0.221 177.458 177.300 -0.105 0.000 1.215 113 P CA 0.179 63.262 63.100 -0.029 0.000 0.763 113 P CB 0.548 32.232 31.700 -0.026 0.000 0.806 114 L N 2.916 124.084 121.223 -0.091 0.000 2.592 114 L HA 0.234 4.574 4.340 0.000 0.000 0.227 114 L C 0.908 177.506 176.870 -0.454 0.000 1.127 114 L CA 0.704 55.377 54.840 -0.278 0.000 0.884 114 L CB -0.882 41.005 42.059 -0.287 0.000 1.065 114 L HN 0.243 nan 8.230 nan 0.000 0.457 115 F N -1.859 117.957 119.950 -0.224 0.000 2.450 115 F HA 0.561 5.088 4.527 0.000 0.000 0.361 115 F C -0.082 175.461 175.800 -0.428 0.000 1.092 115 F CA -0.877 57.020 58.000 -0.172 0.000 1.105 115 F CB 0.592 39.589 39.000 -0.005 0.000 1.458 115 F HN -0.392 nan 8.300 nan 0.000 0.496 116 F N 1.102 121.228 119.950 0.293 0.000 2.529 116 F HA 0.641 5.168 4.527 0.000 0.000 0.320 116 F C -0.999 174.877 175.800 0.127 0.000 1.118 116 F CA -0.742 57.353 58.000 0.159 0.000 0.915 116 F CB 1.514 40.583 39.000 0.115 0.000 1.161 116 F HN -0.063 nan 8.300 nan 0.000 0.445 117 L N 2.506 123.870 121.223 0.236 0.000 2.333 117 L HA 0.562 4.902 4.340 0.000 0.000 0.263 117 L C -0.314 176.633 176.870 0.128 0.000 1.014 117 L CA -0.803 54.119 54.840 0.138 0.000 0.820 117 L CB 1.515 43.624 42.059 0.083 0.000 1.352 117 L HN 0.452 nan 8.230 nan 0.000 0.421 118 N N 0.000 118.754 118.700 0.089 0.000 1.763 118 N HA 0.000 4.740 4.740 0.000 0.000 0.220 118 N CA 0.000 53.096 53.050 0.076 0.000 0.885 118 N CB 0.000 38.522 38.487 0.058 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667