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 3fq3_1_I DATA FIRST_RESID 1 DATA SEQUENCE MNIDAISIGS NPPEDVNVII EVPVGGQPIK YEMDKKAGAL IVDRFLYTPM DATA SEQUENCE TYPGNYGFVP HTLSEDGDPI DVLVCNTRPL IPGCVINVRP IGVLVMEDNS DATA SEQUENCE GKDEKIIAVP SPHLTRRYEK IHDYTDMPEI TLKQIAHFFE HYKDLEPGKW DATA SEQUENCE VKIGDWGDED YARKFIVEAI ERAK 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 1.386 120.102 118.700 0.028 0.000 2.399 2 N HA 0.608 5.348 4.740 0.000 0.000 0.284 2 N C 1.240 176.786 175.510 0.060 0.000 1.283 2 N CA 0.994 54.070 53.050 0.043 0.000 0.972 2 N CB -0.050 38.458 38.487 0.035 0.000 1.328 2 N HN 2.251 nan 8.380 nan 0.000 0.486 3 I N -0.078 120.541 120.570 0.082 0.000 2.614 3 I HA -0.010 4.160 4.170 0.000 0.000 0.258 3 I C 2.374 178.636 176.117 0.242 0.000 1.189 3 I CA 2.256 63.613 61.300 0.095 0.000 1.462 3 I CB -1.663 36.387 38.000 0.084 0.000 1.092 3 I HN 0.812 nan 8.210 nan 0.000 0.442 4 D N 0.504 121.052 120.400 0.247 0.000 2.218 4 D HA 0.115 4.756 4.640 0.000 0.000 0.204 4 D C 2.242 178.619 176.300 0.128 0.000 0.976 4 D CA 1.492 55.604 54.000 0.187 0.000 0.853 4 D CB -0.403 40.429 40.800 0.054 0.000 0.939 4 D HN 0.971 nan 8.370 nan 0.000 0.481 5 A N -0.480 122.402 122.820 0.104 0.000 2.067 5 A HA 0.371 4.692 4.320 0.000 0.000 0.217 5 A C 1.179 178.808 177.584 0.076 0.000 1.156 5 A CA 0.105 52.181 52.037 0.065 0.000 0.683 5 A CB -0.097 18.926 19.000 0.038 0.000 0.808 5 A HN 0.519 nan 8.150 nan 0.000 0.455 6 I N 0.941 121.575 120.570 0.106 0.000 2.352 6 I HA 0.121 4.291 4.170 0.000 0.000 0.290 6 I C 0.887 177.080 176.117 0.128 0.000 1.036 6 I CA -0.186 61.151 61.300 0.061 0.000 1.336 6 I CB 1.422 39.408 38.000 -0.023 0.000 1.407 6 I HN 0.165 nan 8.210 nan 0.000 0.497 7 S N 5.521 121.268 115.700 0.079 0.000 2.593 7 S HA 0.260 4.730 4.470 0.000 0.000 0.269 7 S C 1.357 176.005 174.600 0.081 0.000 1.334 7 S CA -0.377 57.882 58.200 0.098 0.000 1.015 7 S CB 0.586 63.813 63.200 0.046 0.000 0.912 7 S HN 0.518 nan 8.310 nan 0.000 0.541 8 I N 2.370 123.009 120.570 0.114 0.000 2.361 8 I HA 0.152 4.322 4.170 0.000 0.000 0.251 8 I C 1.419 177.545 176.117 0.015 0.000 1.133 8 I CA 0.954 62.288 61.300 0.056 0.000 1.413 8 I CB -0.667 37.376 38.000 0.071 0.000 1.073 8 I HN 0.810 nan 8.210 nan 0.000 0.424 9 G N -1.372 107.440 108.800 0.020 0.000 2.316 9 G HA2 0.161 4.121 3.960 0.000 0.000 0.296 9 G HA3 0.161 4.121 3.960 0.000 0.000 0.296 9 G C -0.117 174.789 174.900 0.010 0.000 1.399 9 G CA -0.123 44.984 45.100 0.012 0.000 0.833 9 G HN -0.160 nan 8.290 nan 0.000 0.565 10 S N -0.801 114.902 115.700 0.005 0.000 2.371 10 S HA 0.083 4.553 4.470 0.000 0.000 0.221 10 S C 1.126 175.723 174.600 -0.004 0.000 1.036 10 S CA 1.012 59.207 58.200 -0.008 0.000 0.965 10 S CB -0.058 63.125 63.200 -0.028 0.000 0.845 10 S HN 0.611 nan 8.310 nan 0.000 0.475 11 N N 1.225 119.927 118.700 0.003 0.000 2.664 11 N HA 0.205 4.945 4.740 0.000 0.000 0.287 11 N C -3.256 172.262 175.510 0.013 0.000 1.869 11 N CA -1.434 51.619 53.050 0.006 0.000 0.832 11 N CB 0.902 39.392 38.487 0.005 0.000 1.293 11 N HN 0.083 nan 8.380 nan 0.000 0.498 12 P HA 0.103 nan 4.420 nan 0.000 0.267 12 P C -2.209 175.099 177.300 0.013 0.000 1.200 12 P CA -0.651 62.457 63.100 0.015 0.000 0.772 12 P CB 0.428 32.135 31.700 0.012 0.000 0.855 13 P HA 0.108 nan 4.420 nan 0.000 0.263 13 P C 0.650 177.971 177.300 0.036 0.000 1.448 13 P CA 0.259 63.373 63.100 0.024 0.000 0.983 13 P CB 0.406 32.120 31.700 0.023 0.000 1.481 14 E N 1.238 121.460 120.200 0.036 0.000 2.106 14 E HA -0.066 4.284 4.350 0.000 0.000 0.192 14 E C 0.782 177.413 176.600 0.051 0.000 0.984 14 E CA 1.247 57.676 56.400 0.048 0.000 0.806 14 E CB -0.077 29.650 29.700 0.044 0.000 0.750 14 E HN 0.603 nan 8.360 nan 0.000 0.458 15 D N -0.903 119.522 120.400 0.041 0.000 2.732 15 D HA 0.354 4.994 4.640 0.000 0.000 0.229 15 D C -0.234 176.080 176.300 0.024 0.000 1.152 15 D CA -0.857 53.168 54.000 0.040 0.000 0.854 15 D CB 2.451 43.286 40.800 0.058 0.000 1.590 15 D HN -0.135 nan 8.370 nan 0.000 0.468 16 V N -1.316 118.605 119.914 0.012 0.000 2.925 16 V HA 0.579 4.700 4.120 0.000 0.000 0.311 16 V C -0.751 175.325 176.094 -0.030 0.000 1.104 16 V CA -1.127 61.169 62.300 -0.007 0.000 0.954 16 V CB 1.389 33.206 31.823 -0.009 0.000 1.022 16 V HN 0.579 nan 8.190 nan 0.000 0.427 17 N N 1.286 119.957 118.700 -0.049 0.000 2.472 17 N HA 0.618 5.358 4.740 0.000 0.000 0.277 17 N C -0.892 174.524 175.510 -0.157 0.000 1.081 17 N CA -0.437 52.560 53.050 -0.088 0.000 0.973 17 N CB 1.840 40.278 38.487 -0.082 0.000 1.105 17 N HN 0.655 nan 8.380 nan 0.000 0.470 18 V N 3.741 123.544 119.914 -0.185 0.000 2.417 18 V HA 0.342 4.462 4.120 0.000 0.000 0.291 18 V C 0.120 176.010 176.094 -0.340 0.000 1.024 18 V CA -0.704 61.434 62.300 -0.269 0.000 0.861 18 V CB 1.300 33.003 31.823 -0.200 0.000 0.985 18 V HN 0.589 nan 8.190 nan 0.000 0.436 19 I N 5.780 126.005 120.570 -0.575 0.000 2.312 19 I HA 0.254 4.424 4.170 0.000 0.000 0.291 19 I C -0.088 175.755 176.117 -0.457 0.000 1.031 19 I CA -0.357 60.602 61.300 -0.569 0.000 1.293 19 I CB 0.882 38.346 38.000 -0.893 0.000 1.403 19 I HN 0.370 nan 8.210 nan 0.000 0.484 20 I N 7.047 127.459 120.570 -0.263 0.000 2.556 20 I HA 0.032 4.202 4.170 0.000 0.000 0.284 20 I C 1.213 177.245 176.117 -0.141 0.000 1.114 20 I CA 0.588 61.780 61.300 -0.181 0.000 1.418 20 I CB 0.576 38.496 38.000 -0.134 0.000 1.394 20 I HN 0.717 nan 8.210 nan 0.000 0.552 21 E N 3.964 124.109 120.200 -0.090 0.000 2.175 21 E HA 0.160 4.510 4.350 0.000 0.000 0.195 21 E C -0.482 176.066 176.600 -0.086 0.000 0.934 21 E CA 0.482 56.830 56.400 -0.086 0.000 0.870 21 E CB 0.640 30.394 29.700 0.089 0.000 0.838 21 E HN 0.402 nan 8.360 nan 0.000 0.474 22 V N 3.387 123.256 119.914 -0.074 0.000 2.638 22 V HA 0.303 4.423 4.120 0.000 0.000 0.306 22 V C -2.537 173.448 176.094 -0.183 0.000 1.052 22 V CA -2.088 60.118 62.300 -0.158 0.000 0.885 22 V CB 1.889 33.438 31.823 -0.457 0.000 0.999 22 V HN 0.031 nan 8.190 nan 0.000 0.424 23 P HA 0.179 nan 4.420 nan 0.000 0.276 23 P C -0.032 177.231 177.300 -0.060 0.000 1.244 23 P CA -0.146 62.911 63.100 -0.072 0.000 0.801 23 P CB 1.248 32.924 31.700 -0.041 0.000 1.006 24 V N 1.639 121.533 119.914 -0.034 0.000 2.720 24 V HA 0.210 4.330 4.120 0.000 0.000 0.307 24 V C 1.522 177.610 176.094 -0.010 0.000 1.071 24 V CA 2.142 64.432 62.300 -0.017 0.000 1.199 24 V CB -0.686 31.130 31.823 -0.012 0.000 0.900 24 V HN 1.038 nan 8.190 nan 0.000 0.494 25 G N 3.795 112.589 108.800 -0.010 0.000 2.176 25 G HA2 -0.167 3.793 3.960 0.000 0.000 0.253 25 G HA3 -0.167 3.793 3.960 0.000 0.000 0.253 25 G C 0.626 175.540 174.900 0.025 0.000 0.979 25 G CA 0.242 45.341 45.100 -0.002 0.000 0.641 25 G HN 1.774 nan 8.290 nan 0.000 0.530 26 G N -0.433 108.401 108.800 0.057 0.000 2.503 26 G HA2 0.494 4.454 3.960 0.000 0.000 0.257 26 G HA3 0.494 4.454 3.960 0.000 0.000 0.257 26 G C 0.120 175.119 174.900 0.164 0.000 1.214 26 G CA 0.451 45.606 45.100 0.091 0.000 0.839 26 G HN 0.571 nan 8.290 nan 0.000 0.559 27 Q N 0.994 120.857 119.800 0.104 0.000 2.394 27 Q HA 0.189 4.529 4.340 0.000 0.000 0.248 27 Q C -2.036 174.071 176.000 0.178 0.000 0.992 27 Q CA -1.492 54.360 55.803 0.083 0.000 0.888 27 Q CB 1.096 29.820 28.738 -0.023 0.000 1.257 27 Q HN 0.279 nan 8.270 nan 0.000 0.462 28 P HA 0.178 nan 4.420 nan 0.000 0.279 28 P C -1.214 176.161 177.300 0.124 0.000 1.318 28 P CA 0.139 63.404 63.100 0.275 0.000 0.819 28 P CB 0.229 32.063 31.700 0.223 0.000 0.927 29 I N 3.550 124.218 120.570 0.163 0.000 2.466 29 I HA 0.323 4.493 4.170 0.000 0.000 0.289 29 I C 0.568 176.668 176.117 -0.028 0.000 1.026 29 I CA -0.542 60.738 61.300 -0.033 0.000 1.078 29 I CB 2.143 40.020 38.000 -0.204 0.000 1.249 29 I HN 0.046 nan 8.210 nan 0.000 0.429 30 K N 5.175 125.549 120.400 -0.043 0.000 2.098 30 K HA 0.621 4.941 4.320 0.000 0.000 0.261 30 K C -1.414 175.041 176.600 -0.241 0.000 0.987 30 K CA -0.615 55.682 56.287 0.018 0.000 0.916 30 K CB 1.296 33.864 32.500 0.114 0.000 1.039 30 K HN 0.365 nan 8.250 nan 0.000 0.455 31 Y N -0.291 120.114 120.300 0.176 0.000 2.576 31 Y HA 0.392 4.943 4.550 0.000 0.000 0.346 31 Y C 0.255 176.194 175.900 0.064 0.000 1.018 31 Y CA -0.841 57.331 58.100 0.119 0.000 1.050 31 Y CB 1.861 40.392 38.460 0.118 0.000 1.280 31 Y HN 0.642 nan 8.280 nan 0.000 0.474 32 E N 1.381 121.711 120.200 0.216 0.000 2.187 32 E HA 0.644 4.994 4.350 0.000 0.000 0.268 32 E C -1.327 175.302 176.600 0.048 0.000 0.896 32 E CA -1.116 55.328 56.400 0.074 0.000 0.766 32 E CB 1.895 31.622 29.700 0.045 0.000 1.142 32 E HN 0.621 nan 8.360 nan 0.000 0.408 33 M N 2.894 122.445 119.600 -0.081 0.000 2.120 33 M HA 0.225 4.705 4.480 0.000 0.000 0.354 33 M C -0.518 175.760 176.300 -0.037 0.000 1.287 33 M CA -0.742 54.521 55.300 -0.062 0.000 1.103 33 M CB 1.184 33.691 32.600 -0.154 0.000 1.623 33 M HN 0.524 nan 8.290 nan 0.000 0.471 34 D N 4.913 125.320 120.400 0.011 0.000 2.352 34 D HA 0.196 4.836 4.640 0.000 0.000 0.245 34 D C 0.809 177.123 176.300 0.022 0.000 1.224 34 D CA 0.321 54.330 54.000 0.015 0.000 0.879 34 D CB 1.117 41.934 40.800 0.027 0.000 1.057 34 D HN 0.829 nan 8.370 nan 0.000 0.491 35 K N 3.849 124.259 120.400 0.017 0.000 2.026 35 K HA -0.219 4.102 4.320 0.000 0.000 0.208 35 K C 2.270 178.894 176.600 0.040 0.000 1.048 35 K CA 2.254 58.563 56.287 0.037 0.000 0.929 35 K CB -1.202 31.321 32.500 0.038 0.000 0.713 35 K HN 0.553 nan 8.250 nan 0.000 0.439 36 K N 0.381 120.798 120.400 0.029 0.000 2.057 36 K HA 0.300 4.620 4.320 0.000 0.000 0.207 36 K C 2.597 179.213 176.600 0.027 0.000 1.049 36 K CA 1.861 58.163 56.287 0.026 0.000 0.931 36 K CB -1.033 31.479 32.500 0.020 0.000 0.714 36 K HN 0.814 nan 8.250 nan 0.000 0.440 37 A N -0.684 122.152 122.820 0.027 0.000 2.072 37 A HA 0.435 4.756 4.320 0.000 0.000 0.216 37 A C 2.141 179.742 177.584 0.029 0.000 1.156 37 A CA 1.148 53.201 52.037 0.026 0.000 0.701 37 A CB -0.591 18.425 19.000 0.027 0.000 0.816 37 A HN 1.631 nan 8.150 nan 0.000 0.458 38 G N -1.186 107.635 108.800 0.035 0.000 2.323 38 G HA2 0.138 4.098 3.960 0.000 0.000 0.292 38 G HA3 0.138 4.098 3.960 0.000 0.000 0.292 38 G C 0.183 175.101 174.900 0.031 0.000 1.040 38 G CA 0.699 45.821 45.100 0.038 0.000 0.942 38 G HN 1.637 nan 8.290 nan 0.000 0.506 39 A N -0.543 122.297 122.820 0.033 0.000 2.454 39 A HA 0.843 5.163 4.320 0.000 0.000 0.302 39 A C 0.006 177.610 177.584 0.034 0.000 1.079 39 A CA -0.798 51.256 52.037 0.028 0.000 0.731 39 A CB 1.307 20.327 19.000 0.034 0.000 1.299 39 A HN 0.714 nan 8.150 nan 0.000 0.413 40 L N 2.398 123.627 121.223 0.010 0.000 2.319 40 L HA 0.310 4.650 4.340 0.000 0.000 0.280 40 L C -0.661 176.301 176.870 0.153 0.000 1.099 40 L CA -0.319 54.524 54.840 0.005 0.000 0.828 40 L CB 0.654 42.553 42.059 -0.266 0.000 1.150 40 L HN 0.467 nan 8.230 nan 0.000 0.442 41 I N 4.414 125.127 120.570 0.238 0.000 2.355 41 I HA 0.188 4.358 4.170 0.000 0.000 0.288 41 I C 0.276 176.576 176.117 0.305 0.000 0.999 41 I CA -0.647 60.788 61.300 0.225 0.000 1.163 41 I CB 1.537 39.611 38.000 0.123 0.000 1.316 41 I HN 0.169 nan 8.210 nan 0.000 0.454 42 V N 6.614 126.680 119.914 0.253 0.000 2.584 42 V HA -0.105 4.015 4.120 0.000 0.000 0.303 42 V C 1.069 177.169 176.094 0.009 0.000 1.035 42 V CA 0.824 63.165 62.300 0.069 0.000 1.172 42 V CB 0.609 32.496 31.823 0.107 0.000 0.896 42 V HN 0.835 nan 8.190 nan 0.000 0.486 43 D N 2.875 123.247 120.400 -0.047 0.000 2.482 43 D HA 0.175 4.815 4.640 0.000 0.000 0.251 43 D C 0.619 176.900 176.300 -0.031 0.000 1.073 43 D CA -0.057 53.933 54.000 -0.016 0.000 0.892 43 D CB 0.575 41.391 40.800 0.025 0.000 1.202 43 D HN 0.498 nan 8.370 nan 0.000 0.496 44 R N -0.320 120.169 120.500 -0.017 0.000 2.563 44 R HA 0.300 4.640 4.340 0.000 0.000 0.262 44 R C -2.131 174.276 176.300 0.179 0.000 1.128 44 R CA -0.531 55.584 56.100 0.025 0.000 0.969 44 R CB 0.006 30.318 30.300 0.020 0.000 1.251 44 R HN -0.247 nan 8.270 nan 0.000 0.442 45 F N 4.524 124.421 119.950 -0.089 0.000 2.410 45 F HA 0.487 5.014 4.527 0.000 0.000 0.348 45 F C 0.158 175.821 175.800 -0.229 0.000 1.106 45 F CA -0.917 56.962 58.000 -0.203 0.000 1.163 45 F CB 0.885 39.743 39.000 -0.236 0.000 1.129 45 F HN 0.297 nan 8.300 nan 0.000 0.516 46 L N 3.731 124.866 121.223 -0.147 0.000 2.334 46 L HA 0.335 4.675 4.340 0.000 0.000 0.273 46 L C -0.404 176.276 176.870 -0.317 0.000 1.013 46 L CA -0.626 54.136 54.840 -0.130 0.000 0.816 46 L CB 1.770 43.771 42.059 -0.097 0.000 1.278 46 L HN 0.564 nan 8.230 nan 0.000 0.431 47 Y N -0.928 119.371 120.300 -0.001 0.000 2.557 47 Y HA 0.061 4.611 4.550 0.000 0.000 0.247 47 Y C 1.243 177.137 175.900 -0.010 0.000 1.164 47 Y CA -0.616 57.486 58.100 0.004 0.000 1.218 47 Y CB 0.617 39.086 38.460 0.015 0.000 1.210 47 Y HN 0.550 nan 8.280 nan 0.000 0.529 48 T N 0.279 114.869 114.554 0.059 0.000 2.932 48 T HA 0.076 4.426 4.350 0.000 0.000 0.312 48 T C -2.221 172.497 174.700 0.031 0.000 1.071 48 T CA -1.499 60.618 62.100 0.028 0.000 1.128 48 T CB 1.008 69.862 68.868 -0.024 0.000 0.984 48 T HN 0.048 nan 8.240 nan 0.000 0.549 49 P HA 0.298 nan 4.420 nan 0.000 0.225 49 P C -0.802 176.526 177.300 0.047 0.000 1.813 49 P CA -0.151 62.971 63.100 0.037 0.000 1.013 49 P CB -0.227 31.493 31.700 0.033 0.000 1.961 50 M N 0.649 120.285 119.600 0.061 0.000 2.658 50 M HA 0.522 5.002 4.480 0.000 0.000 0.295 50 M C 0.004 176.381 176.300 0.128 0.000 1.248 50 M CA -0.475 54.894 55.300 0.115 0.000 0.843 50 M CB 2.916 35.596 32.600 0.133 0.000 1.749 50 M HN -0.057 nan 8.290 nan 0.000 0.464 51 T N -2.157 112.463 114.554 0.109 0.000 2.909 51 T HA 0.547 4.897 4.350 0.000 0.000 0.299 51 T C -1.048 173.445 174.700 -0.345 0.000 1.073 51 T CA -0.722 61.371 62.100 -0.013 0.000 0.999 51 T CB 0.899 69.762 68.868 -0.008 0.000 1.098 51 T HN 0.416 nan 8.240 nan 0.000 0.477 52 Y N 3.401 123.372 120.300 -0.548 0.000 2.620 52 Y HA 0.223 4.773 4.550 0.000 0.000 0.330 52 Y C -1.036 174.501 175.900 -0.605 0.000 1.186 52 Y CA -1.118 56.375 58.100 -1.012 0.000 1.467 52 Y CB 0.914 39.014 38.460 -0.599 0.000 1.262 52 Y HN 0.521 nan 8.280 nan 0.000 0.550 53 P HA 0.164 nan 4.420 nan 0.000 0.255 53 P C 0.203 177.473 177.300 -0.051 0.000 1.248 53 P CA 0.673 63.657 63.100 -0.194 0.000 0.807 53 P CB 0.788 32.397 31.700 -0.152 0.000 1.150 54 G N -0.408 108.378 108.800 -0.023 0.000 2.606 54 G HA2 0.213 4.173 3.960 0.000 0.000 0.300 54 G HA3 0.213 4.173 3.960 0.000 0.000 0.300 54 G C -1.433 173.489 174.900 0.038 0.000 1.360 54 G CA -0.615 44.503 45.100 0.030 0.000 0.783 54 G HN -0.150 nan 8.290 nan 0.000 0.484 55 N N -0.187 118.527 118.700 0.022 0.000 2.520 55 N HA 0.326 5.067 4.740 0.000 0.000 0.273 55 N C -1.556 173.998 175.510 0.073 0.000 1.155 55 N CA 0.248 53.300 53.050 0.003 0.000 0.967 55 N CB 1.850 40.316 38.487 -0.035 0.000 1.092 55 N HN 0.461 nan 8.380 nan 0.000 0.457 56 Y N 0.382 120.604 120.300 -0.130 0.000 2.391 56 Y HA 0.593 5.143 4.550 0.000 0.000 0.341 56 Y C 0.062 175.928 175.900 -0.057 0.000 0.965 56 Y CA -0.407 57.651 58.100 -0.070 0.000 1.067 56 Y CB 1.243 39.609 38.460 -0.155 0.000 1.199 56 Y HN 0.619 nan 8.280 nan 0.000 0.450 57 G N 3.734 112.235 108.800 -0.497 0.000 2.664 57 G HA2 0.495 4.455 3.960 0.000 0.000 0.303 57 G HA3 0.495 4.455 3.960 0.000 0.000 0.303 57 G C -1.948 172.761 174.900 -0.319 0.000 1.243 57 G CA -0.517 44.363 45.100 -0.366 0.000 0.826 57 G HN 0.792 nan 8.290 nan 0.000 0.498 58 F N -1.156 118.639 119.950 -0.259 0.000 2.613 58 F HA 0.813 5.340 4.527 0.000 0.000 0.314 58 F C -0.884 174.833 175.800 -0.138 0.000 1.075 58 F CA -1.512 56.378 58.000 -0.183 0.000 0.945 58 F CB 1.814 40.734 39.000 -0.133 0.000 1.310 58 F HN 0.356 nan 8.300 nan 0.000 0.467 59 V N 3.676 123.589 119.914 -0.001 0.000 2.383 59 V HA 0.400 4.520 4.120 0.000 0.000 0.275 59 V C -1.977 174.137 176.094 0.032 0.000 1.036 59 V CA -1.720 60.529 62.300 -0.086 0.000 0.889 59 V CB 0.867 32.673 31.823 -0.029 0.000 0.985 59 V HN 0.660 nan 8.190 nan 0.000 0.459 60 P HA 0.151 nan 4.420 nan 0.000 0.274 60 P C -0.254 176.868 177.300 -0.297 0.000 1.246 60 P CA 0.130 63.110 63.100 -0.200 0.000 0.795 60 P CB 0.311 31.700 31.700 -0.519 0.000 1.006 61 H N -2.734 116.384 119.070 0.080 0.000 2.791 61 H HA -0.113 4.443 4.556 0.000 0.000 0.302 61 H C 0.346 175.682 175.328 0.014 0.000 1.198 61 H CA 1.235 57.302 56.048 0.033 0.000 1.145 61 H CB -2.877 26.895 29.762 0.018 0.000 1.385 61 H HN 0.645 nan 8.280 nan 0.000 0.409 62 T N -2.493 112.109 114.554 0.079 0.000 2.887 62 T HA 0.704 5.054 4.350 0.000 0.000 0.292 62 T C -0.410 174.291 174.700 0.001 0.000 1.087 62 T CA -1.149 60.963 62.100 0.021 0.000 1.009 62 T CB 3.079 71.945 68.868 -0.004 0.000 1.203 62 T HN 0.084 nan 8.240 nan 0.000 0.518 63 L N 2.318 123.516 121.223 -0.042 0.000 2.580 63 L HA 0.559 4.900 4.340 0.000 0.000 0.266 63 L C 0.260 177.082 176.870 -0.081 0.000 0.955 63 L CA -0.199 54.615 54.840 -0.043 0.000 0.886 63 L CB 2.032 44.074 42.059 -0.029 0.000 1.263 63 L HN 1.142 nan 8.230 nan 0.000 0.406 64 S N 1.908 117.573 115.700 -0.059 0.000 2.608 64 S HA 0.261 4.731 4.470 0.000 0.000 0.261 64 S C 0.992 175.570 174.600 -0.036 0.000 1.314 64 S CA -0.149 58.016 58.200 -0.059 0.000 0.992 64 S CB 0.699 63.913 63.200 0.022 0.000 0.935 64 S HN 0.697 nan 8.310 nan 0.000 0.564 65 E N 0.484 120.674 120.200 -0.016 0.000 2.114 65 E HA -0.201 4.149 4.350 0.000 0.000 0.199 65 E C 0.704 177.310 176.600 0.011 0.000 1.008 65 E CA 1.629 58.031 56.400 0.004 0.000 0.810 65 E CB -0.207 29.510 29.700 0.029 0.000 0.739 65 E HN 0.632 nan 8.360 nan 0.000 0.456 66 D N -0.857 119.556 120.400 0.023 0.000 2.338 66 D HA 0.014 4.655 4.640 0.000 0.000 0.239 66 D C 0.866 177.173 176.300 0.011 0.000 1.095 66 D CA 0.846 54.858 54.000 0.021 0.000 0.888 66 D CB 0.294 41.115 40.800 0.035 0.000 0.899 66 D HN 0.343 nan 8.370 nan 0.000 0.525 67 G N 1.273 110.073 108.800 0.001 0.000 2.160 67 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 67 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 67 G C -0.214 174.679 174.900 -0.012 0.000 1.008 67 G CA -0.025 45.071 45.100 -0.007 0.000 0.724 67 G HN 0.259 nan 8.290 nan 0.000 0.514 68 D N 0.167 120.562 120.400 -0.009 0.000 2.350 68 D HA 0.507 5.147 4.640 0.000 0.000 0.238 68 D C -2.453 173.832 176.300 -0.026 0.000 0.989 68 D CA -1.413 52.571 54.000 -0.026 0.000 0.921 68 D CB 1.834 42.630 40.800 -0.008 0.000 1.297 68 D HN 0.013 nan 8.370 nan 0.000 0.490 69 P HA 0.098 nan 4.420 nan 0.000 0.269 69 P C 0.049 177.378 177.300 0.048 0.000 1.215 69 P CA -0.276 62.825 63.100 0.001 0.000 0.780 69 P CB 0.367 32.070 31.700 0.005 0.000 0.898 70 I N -1.269 119.344 120.570 0.071 0.000 2.696 70 I HA 0.280 4.450 4.170 0.000 0.000 0.284 70 I C -0.233 175.960 176.117 0.126 0.000 1.129 70 I CA -0.005 61.363 61.300 0.113 0.000 1.410 70 I CB 0.280 38.347 38.000 0.113 0.000 1.399 70 I HN 0.096 nan 8.210 nan 0.000 0.579 71 D N 5.344 125.814 120.400 0.117 0.000 2.181 71 D HA 0.573 5.213 4.640 0.000 0.000 0.248 71 D C -0.546 175.748 176.300 -0.010 0.000 1.020 71 D CA -0.236 53.765 54.000 0.001 0.000 0.891 71 D CB 2.688 43.517 40.800 0.048 0.000 1.187 71 D HN 0.360 nan 8.370 nan 0.000 0.443 72 V N 2.044 121.880 119.914 -0.131 0.000 2.638 72 V HA 0.212 4.333 4.120 0.000 0.000 0.306 72 V C -0.430 175.676 176.094 0.021 0.000 1.052 72 V CA -0.906 61.373 62.300 -0.034 0.000 0.885 72 V CB 2.580 34.377 31.823 -0.043 0.000 0.999 72 V HN 0.375 nan 8.190 nan 0.000 0.424 73 L N 5.908 127.237 121.223 0.177 0.000 2.257 73 L HA 0.566 4.906 4.340 0.000 0.000 0.290 73 L C -0.538 176.408 176.870 0.127 0.000 1.044 73 L CA -0.079 54.929 54.840 0.281 0.000 0.810 73 L CB 1.608 43.908 42.059 0.401 0.000 1.193 73 L HN 0.503 nan 8.230 nan 0.000 0.425 74 V N 5.565 125.517 119.914 0.064 0.000 2.368 74 V HA 0.119 4.239 4.120 0.000 0.000 0.266 74 V C 0.724 176.800 176.094 -0.031 0.000 1.045 74 V CA -0.484 61.799 62.300 -0.027 0.000 0.899 74 V CB 0.917 32.696 31.823 -0.073 0.000 1.006 74 V HN 0.889 nan 8.190 nan 0.000 0.470 75 C N 5.980 125.244 119.300 -0.060 0.000 2.329 75 C HA 0.166 4.626 4.460 0.000 0.000 0.399 75 C C 1.360 176.302 174.990 -0.081 0.000 1.323 75 C CA -1.042 57.960 59.018 -0.026 0.000 1.721 75 C CB -2.408 25.345 27.740 0.022 0.000 2.124 75 C HN 0.947 nan 8.230 nan 0.000 0.585 76 N N 0.557 119.183 118.700 -0.123 0.000 2.495 76 N HA 0.177 4.917 4.740 0.000 0.000 0.294 76 N C 0.771 176.315 175.510 0.056 0.000 1.276 76 N CA 0.470 53.500 53.050 -0.033 0.000 0.973 76 N CB 0.523 38.946 38.487 -0.106 0.000 1.143 76 N HN 0.318 nan 8.380 nan 0.000 0.589 77 T N -3.880 110.731 114.554 0.095 0.000 2.978 77 T HA 0.105 4.455 4.350 0.000 0.000 0.248 77 T C 0.844 175.563 174.700 0.032 0.000 1.018 77 T CA -0.366 61.769 62.100 0.059 0.000 1.026 77 T CB 0.021 68.927 68.868 0.064 0.000 1.032 77 T HN 0.700 nan 8.240 nan 0.000 0.485 78 R N 2.458 122.977 120.500 0.031 0.000 2.357 78 R HA 0.531 4.871 4.340 0.000 0.000 0.296 78 R C -2.856 173.442 176.300 -0.002 0.000 1.052 78 R CA -1.932 54.176 56.100 0.013 0.000 0.988 78 R CB -0.148 30.160 30.300 0.013 0.000 1.025 78 R HN 0.072 nan 8.270 nan 0.000 0.469 79 P HA 0.037 nan 4.420 nan 0.000 0.268 79 P C -0.613 176.672 177.300 -0.024 0.000 1.205 79 P CA -0.003 63.086 63.100 -0.017 0.000 0.771 79 P CB 0.673 32.364 31.700 -0.015 0.000 0.858 80 L N 2.429 123.630 121.223 -0.036 0.000 2.332 80 L HA 0.500 4.841 4.340 0.000 0.000 0.269 80 L C 0.798 177.639 176.870 -0.048 0.000 1.016 80 L CA -1.328 53.486 54.840 -0.045 0.000 0.809 80 L CB 0.772 42.796 42.059 -0.059 0.000 1.280 80 L HN 0.206 nan 8.230 nan 0.000 0.447 81 I N 1.883 122.423 120.570 -0.050 0.000 2.416 81 I HA 0.187 4.357 4.170 0.000 0.000 0.288 81 I C -2.086 173.991 176.117 -0.068 0.000 1.051 81 I CA -1.703 59.566 61.300 -0.050 0.000 1.375 81 I CB 0.823 38.797 38.000 -0.044 0.000 1.407 81 I HN 0.213 nan 8.210 nan 0.000 0.516 82 P HA 0.062 nan 4.420 nan 0.000 0.265 82 P C 0.802 178.043 177.300 -0.098 0.000 1.193 82 P CA 0.612 63.651 63.100 -0.102 0.000 0.765 82 P CB 0.704 32.334 31.700 -0.118 0.000 0.823 83 G N 1.246 109.978 108.800 -0.113 0.000 2.195 83 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 83 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 83 G C 0.466 175.308 174.900 -0.098 0.000 0.984 83 G CA -0.000 45.040 45.100 -0.099 0.000 0.633 83 G HN 0.854 nan 8.290 nan 0.000 0.525 84 C N 0.123 119.365 119.300 -0.097 0.000 2.580 84 C HA 0.804 5.264 4.460 0.000 0.000 0.371 84 C C 0.907 175.824 174.990 -0.122 0.000 1.308 84 C CA -0.681 58.283 59.018 -0.091 0.000 2.428 84 C CB 1.158 28.853 27.740 -0.074 0.000 2.529 84 C HN 0.775 nan 8.230 nan 0.000 0.657 85 V N 2.984 122.833 119.914 -0.108 0.000 2.417 85 V HA 0.512 4.633 4.120 0.000 0.000 0.291 85 V C -0.024 176.010 176.094 -0.100 0.000 1.024 85 V CA -0.234 61.991 62.300 -0.126 0.000 0.861 85 V CB 1.158 32.916 31.823 -0.108 0.000 0.985 85 V HN 0.908 nan 8.190 nan 0.000 0.436 86 I N 3.999 124.500 120.570 -0.115 0.000 2.465 86 I HA 0.498 4.668 4.170 0.000 0.000 0.291 86 I C -0.276 175.788 176.117 -0.087 0.000 1.014 86 I CA -0.575 60.666 61.300 -0.098 0.000 1.093 86 I CB 1.785 39.721 38.000 -0.106 0.000 1.267 86 I HN 0.717 nan 8.210 nan 0.000 0.431 87 N N 6.245 124.910 118.700 -0.060 0.000 2.444 87 N HA 0.511 5.252 4.740 0.000 0.000 0.271 87 N C -0.988 174.494 175.510 -0.046 0.000 1.069 87 N CA -0.348 52.691 53.050 -0.019 0.000 0.965 87 N CB 1.127 39.665 38.487 0.085 0.000 1.092 87 N HN 0.405 nan 8.380 nan 0.000 0.476 88 V N 1.113 121.006 119.914 -0.034 0.000 3.102 88 V HA 0.636 4.756 4.120 0.000 0.000 0.312 88 V C -0.483 175.604 176.094 -0.011 0.000 1.135 88 V CA -1.247 61.023 62.300 -0.049 0.000 1.022 88 V CB 1.845 33.625 31.823 -0.071 0.000 1.056 88 V HN 0.669 nan 8.190 nan 0.000 0.436 89 R N 2.562 123.052 120.500 -0.016 0.000 2.215 89 R HA 0.547 4.887 4.340 0.000 0.000 0.336 89 R C -2.722 173.589 176.300 0.019 0.000 0.996 89 R CA -1.909 54.200 56.100 0.014 0.000 0.847 89 R CB 1.616 31.923 30.300 0.012 0.000 1.127 89 R HN 0.636 nan 8.270 nan 0.000 0.465 90 P HA 0.039 nan 4.420 nan 0.000 0.271 90 P C 0.174 177.527 177.300 0.088 0.000 1.216 90 P CA 0.090 63.228 63.100 0.064 0.000 0.771 90 P CB 0.575 32.319 31.700 0.074 0.000 0.864 91 I N -0.303 120.331 120.570 0.107 0.000 4.327 91 I HA 0.580 4.750 4.170 0.000 0.000 0.331 91 I C 0.448 176.696 176.117 0.218 0.000 1.348 91 I CA -0.146 61.238 61.300 0.140 0.000 1.152 91 I CB 0.688 38.751 38.000 0.105 0.000 1.151 91 I HN 0.401 nan 8.210 nan 0.000 0.410 92 G N 0.664 109.591 108.800 0.212 0.000 2.322 92 G HA2 0.493 4.454 3.960 0.000 0.000 0.295 92 G HA3 0.493 4.454 3.960 0.000 0.000 0.295 92 G C -1.953 173.059 174.900 0.187 0.000 1.369 92 G CA -0.412 44.849 45.100 0.268 0.000 0.821 92 G HN -0.074 nan 8.290 nan 0.000 0.536 93 V N 0.290 120.308 119.914 0.173 0.000 2.686 93 V HA 0.563 4.683 4.120 0.000 0.000 0.306 93 V C -0.722 175.318 176.094 -0.091 0.000 1.065 93 V CA -0.688 61.618 62.300 0.010 0.000 0.894 93 V CB 1.667 33.460 31.823 -0.050 0.000 1.004 93 V HN 0.915 nan 8.190 nan 0.000 0.424 94 L N 6.245 127.305 121.223 -0.271 0.000 2.278 94 L HA 0.614 4.954 4.340 0.000 0.000 0.287 94 L C -0.465 176.105 176.870 -0.499 0.000 1.072 94 L CA 0.397 54.829 54.840 -0.681 0.000 0.819 94 L CB 1.243 42.896 42.059 -0.677 0.000 1.176 94 L HN 0.467 nan 8.230 nan 0.000 0.435 95 V N 7.366 126.973 119.914 -0.512 0.000 2.384 95 V HA 0.534 4.655 4.120 0.000 0.000 0.287 95 V C 0.096 176.012 176.094 -0.297 0.000 1.020 95 V CA -0.280 61.818 62.300 -0.336 0.000 0.850 95 V CB 1.403 33.052 31.823 -0.290 0.000 0.987 95 V HN 0.850 nan 8.190 nan 0.000 0.436 96 M N 3.385 122.857 119.600 -0.214 0.000 2.572 96 M HA 0.654 5.135 4.480 0.000 0.000 0.299 96 M C -0.145 176.095 176.300 -0.100 0.000 1.205 96 M CA -0.428 54.776 55.300 -0.160 0.000 0.876 96 M CB 2.315 34.826 32.600 -0.148 0.000 1.728 96 M HN 0.618 nan 8.290 nan 0.000 0.458 97 E N 1.431 121.580 120.200 -0.085 0.000 2.191 97 E HA 0.606 4.956 4.350 0.000 0.000 0.278 97 E C -1.356 175.214 176.600 -0.051 0.000 0.972 97 E CA -0.783 55.583 56.400 -0.057 0.000 0.804 97 E CB 1.185 30.854 29.700 -0.052 0.000 1.110 97 E HN 0.700 nan 8.360 nan 0.000 0.394 98 D N -0.608 119.771 120.400 -0.035 0.000 2.744 98 D HA 0.382 5.022 4.640 0.000 0.000 0.304 98 D C 1.261 177.546 176.300 -0.025 0.000 1.179 98 D CA 0.213 54.192 54.000 -0.034 0.000 1.024 98 D CB 0.060 40.842 40.800 -0.030 0.000 1.453 98 D HN 0.556 nan 8.370 nan 0.000 0.529 99 N N -0.294 118.389 118.700 -0.028 0.000 2.171 99 N HA -0.237 4.503 4.740 0.000 0.000 0.200 99 N C 1.524 177.026 175.510 -0.014 0.000 0.991 99 N CA 3.236 56.272 53.050 -0.022 0.000 0.906 99 N CB -1.324 37.148 38.487 -0.025 0.000 1.060 99 N HN 0.945 nan 8.380 nan 0.000 0.510 100 S N -0.635 115.060 115.700 -0.008 0.000 2.489 100 S HA 0.606 5.076 4.470 0.000 0.000 0.237 100 S C 1.395 175.998 174.600 0.004 0.000 1.220 100 S CA 0.521 58.720 58.200 -0.000 0.000 1.231 100 S CB -0.845 62.358 63.200 0.005 0.000 0.900 100 S HN 1.932 nan 8.310 nan 0.000 0.492 101 G N 0.275 109.074 108.800 -0.002 0.000 2.512 101 G HA2 0.311 4.271 3.960 0.000 0.000 0.240 101 G HA3 0.311 4.271 3.960 0.000 0.000 0.240 101 G C 0.204 175.104 174.900 -0.001 0.000 1.246 101 G CA -0.005 45.096 45.100 0.001 0.000 0.919 101 G HN 1.556 nan 8.290 nan 0.000 0.577 102 K N 0.279 120.684 120.400 0.008 0.000 2.451 102 K HA 0.508 4.828 4.320 0.000 0.000 0.280 102 K C 0.017 176.627 176.600 0.017 0.000 1.020 102 K CA 1.032 57.322 56.287 0.006 0.000 1.008 102 K CB 0.553 33.071 32.500 0.031 0.000 0.917 102 K HN 1.000 nan 8.250 nan 0.000 0.478 103 D N 1.791 122.183 120.400 -0.013 0.000 2.593 103 D HA 0.306 4.946 4.640 0.000 0.000 0.251 103 D C -1.040 175.218 176.300 -0.069 0.000 1.140 103 D CA -0.226 53.770 54.000 -0.006 0.000 0.855 103 D CB 0.918 41.717 40.800 -0.002 0.000 1.267 103 D HN 0.568 nan 8.370 nan 0.000 0.532 104 E N 2.643 122.808 120.200 -0.057 0.000 2.210 104 E HA 0.426 4.776 4.350 0.000 0.000 0.266 104 E C -0.540 175.947 176.600 -0.188 0.000 0.883 104 E CA -1.070 55.209 56.400 -0.202 0.000 0.761 104 E CB 2.034 31.514 29.700 -0.367 0.000 1.156 104 E HN 0.094 nan 8.360 nan 0.000 0.412 105 K N 2.948 123.187 120.400 -0.268 0.000 2.450 105 K HA 0.412 4.732 4.320 0.000 0.000 0.257 105 K C -0.260 176.252 176.600 -0.146 0.000 0.953 105 K CA -0.655 55.510 56.287 -0.203 0.000 0.844 105 K CB 1.748 34.000 32.500 -0.414 0.000 1.103 105 K HN 0.486 nan 8.250 nan 0.000 0.429 106 I N 3.609 124.150 120.570 -0.049 0.000 2.618 106 I HA -0.026 4.144 4.170 0.000 0.000 0.284 106 I C 0.358 176.511 176.117 0.060 0.000 1.146 106 I CA -0.088 61.218 61.300 0.011 0.000 1.425 106 I CB 0.279 38.326 38.000 0.077 0.000 1.383 106 I HN 0.246 nan 8.210 nan 0.000 0.562 107 I N 5.978 126.613 120.570 0.109 0.000 2.385 107 I HA 0.636 4.807 4.170 0.000 0.000 0.294 107 I C 0.386 176.559 176.117 0.093 0.000 0.988 107 I CA -0.434 60.952 61.300 0.143 0.000 1.265 107 I CB 0.926 39.068 38.000 0.236 0.000 1.388 107 I HN 0.645 nan 8.210 nan 0.000 0.480 108 A N 5.744 128.592 122.820 0.046 0.000 2.587 108 A HA 0.881 5.201 4.320 0.000 0.000 0.293 108 A C -0.978 176.553 177.584 -0.087 0.000 1.087 108 A CA -0.548 51.485 52.037 -0.006 0.000 0.692 108 A CB 1.915 20.907 19.000 -0.014 0.000 1.291 108 A HN 0.589 nan 8.150 nan 0.000 0.407 109 V N -2.173 117.655 119.914 -0.143 0.000 2.864 109 V HA 0.799 4.919 4.120 0.000 0.000 0.314 109 V C -3.053 172.870 176.094 -0.286 0.000 1.073 109 V CA -2.892 59.206 62.300 -0.336 0.000 0.956 109 V CB 1.448 33.049 31.823 -0.370 0.000 1.023 109 V HN 0.622 nan 8.190 nan 0.000 0.435 110 P HA 0.151 nan 4.420 nan 0.000 0.265 110 P C 0.032 177.260 177.300 -0.120 0.000 1.187 110 P CA 0.558 63.526 63.100 -0.219 0.000 0.766 110 P CB 0.352 31.938 31.700 -0.190 0.000 0.820 111 S N 5.234 120.865 115.700 -0.114 0.000 2.573 111 S HA 0.079 4.550 4.470 0.000 0.000 0.277 111 S C -1.068 173.497 174.600 -0.058 0.000 1.346 111 S CA -0.621 57.551 58.200 -0.047 0.000 1.034 111 S CB -0.178 63.046 63.200 0.040 0.000 0.879 111 S HN 0.464 nan 8.310 nan 0.000 0.528 112 P HA -0.132 nan 4.420 nan 0.000 0.226 112 P C 0.965 178.311 177.300 0.076 0.000 1.153 112 P CA 1.037 64.173 63.100 0.060 0.000 0.777 112 P CB -0.257 31.490 31.700 0.080 0.000 0.794 113 H N -0.845 118.237 119.070 0.020 0.000 2.555 113 H HA 0.152 4.708 4.556 0.000 0.000 0.269 113 H C 1.449 176.785 175.328 0.014 0.000 0.988 113 H CA 0.308 56.365 56.048 0.014 0.000 1.178 113 H CB -0.768 28.999 29.762 0.009 0.000 1.373 113 H HN 0.175 nan 8.280 nan 0.000 0.588 114 L N 0.325 121.350 121.223 -0.330 0.000 2.463 114 L HA 0.173 4.513 4.340 0.000 0.000 0.219 114 L C 0.717 177.543 176.870 -0.073 0.000 1.088 114 L CA 0.636 55.340 54.840 -0.225 0.000 0.849 114 L CB 0.557 42.443 42.059 -0.288 0.000 1.012 114 L HN 0.253 nan 8.230 nan 0.000 0.468 115 T N -1.566 112.970 114.554 -0.031 0.000 2.893 115 T HA 0.278 4.628 4.350 0.000 0.000 0.337 115 T C -0.166 174.548 174.700 0.023 0.000 1.587 115 T CA -0.611 61.498 62.100 0.015 0.000 1.066 115 T CB 1.404 70.312 68.868 0.066 0.000 1.414 115 T HN 0.017 nan 8.240 nan 0.000 0.488 116 R N 0.956 121.453 120.500 -0.005 0.000 2.300 116 R HA 0.274 4.614 4.340 0.000 0.000 0.199 116 R C 2.359 178.614 176.300 -0.076 0.000 0.920 116 R CA 0.108 56.195 56.100 -0.021 0.000 1.046 116 R CB -0.001 30.283 30.300 -0.027 0.000 0.984 116 R HN 0.519 nan 8.270 nan 0.000 0.493 117 R N 0.342 120.752 120.500 -0.150 0.000 2.127 117 R HA -0.168 4.172 4.340 0.000 0.000 0.238 117 R C 0.366 176.340 176.300 -0.543 0.000 1.134 117 R CA 1.602 57.456 56.100 -0.410 0.000 0.975 117 R CB 0.065 29.970 30.300 -0.659 0.000 0.865 117 R HN 0.271 nan 8.270 nan 0.000 0.447 118 Y N -0.041 120.224 120.300 -0.058 0.000 2.696 118 Y HA 0.164 4.715 4.550 0.000 0.000 0.260 118 Y C 1.129 176.962 175.900 -0.113 0.000 1.165 118 Y CA -0.342 57.711 58.100 -0.077 0.000 1.189 118 Y CB 0.412 38.829 38.460 -0.073 0.000 1.180 118 Y HN 0.256 nan 8.280 nan 0.000 0.538 119 E N 0.743 120.940 120.200 -0.005 0.000 2.274 119 E HA -0.130 4.221 4.350 0.000 0.000 0.194 119 E C 0.986 177.517 176.600 -0.115 0.000 0.996 119 E CA 0.969 57.349 56.400 -0.033 0.000 0.840 119 E CB -0.115 29.586 29.700 0.003 0.000 0.772 119 E HN 0.355 nan 8.360 nan 0.000 0.491 120 K N 0.533 120.878 120.400 -0.092 0.000 2.444 120 K HA 0.159 4.479 4.320 0.000 0.000 0.193 120 K C -0.054 176.445 176.600 -0.169 0.000 1.024 120 K CA -0.064 56.177 56.287 -0.076 0.000 1.077 120 K CB 0.472 32.969 32.500 -0.005 0.000 0.833 120 K HN 0.161 nan 8.250 nan 0.000 0.517 121 I N 1.714 122.135 120.570 -0.249 0.000 2.297 121 I HA 0.077 4.247 4.170 0.000 0.000 0.291 121 I C 0.692 176.613 176.117 -0.327 0.000 1.033 121 I CA 0.020 61.224 61.300 -0.160 0.000 1.253 121 I CB 0.633 38.634 38.000 0.002 0.000 1.396 121 I HN 0.201 nan 8.210 nan 0.000 0.476 122 H N 2.714 121.800 119.070 0.026 0.000 3.205 122 H HA 0.253 4.809 4.556 0.000 0.000 0.252 122 H C -0.301 175.045 175.328 0.029 0.000 1.015 122 H CA 0.016 56.081 56.048 0.029 0.000 1.192 122 H CB 1.736 31.510 29.762 0.020 0.000 1.474 122 H HN 0.519 nan 8.280 nan 0.000 0.484 123 D N -0.601 119.858 120.400 0.098 0.000 2.547 123 D HA 0.090 4.730 4.640 0.000 0.000 0.231 123 D C 0.917 177.198 176.300 -0.032 0.000 1.099 123 D CA -0.765 53.260 54.000 0.042 0.000 0.901 123 D CB 1.504 42.277 40.800 -0.045 0.000 1.478 123 D HN 0.004 nan 8.370 nan 0.000 0.471 124 Y N 0.102 120.381 120.300 -0.035 0.000 2.333 124 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 124 Y C 1.824 177.601 175.900 -0.204 0.000 1.144 124 Y CA 1.726 59.736 58.100 -0.150 0.000 1.228 124 Y CB -1.375 36.939 38.460 -0.244 0.000 0.985 124 Y HN 0.313 nan 8.280 nan 0.000 0.542 125 T N -3.166 110.829 114.554 -0.932 0.000 3.007 125 T HA -0.119 4.231 4.350 0.000 0.000 0.270 125 T C 1.112 175.643 174.700 -0.281 0.000 1.107 125 T CA 1.072 62.790 62.100 -0.636 0.000 1.118 125 T CB -0.422 68.064 68.868 -0.638 0.000 0.889 125 T HN 0.385 nan 8.240 nan 0.000 0.506 126 D N 0.667 120.952 120.400 -0.192 0.000 2.312 126 D HA 0.094 4.734 4.640 0.000 0.000 0.211 126 D C 0.830 177.093 176.300 -0.061 0.000 0.964 126 D CA 0.499 54.445 54.000 -0.090 0.000 0.877 126 D CB -0.067 40.709 40.800 -0.041 0.000 0.924 126 D HN 0.377 nan 8.370 nan 0.000 0.515 127 M N 1.345 120.906 119.600 -0.066 0.000 2.228 127 M HA 0.234 4.714 4.480 0.000 0.000 0.326 127 M C -2.076 174.200 176.300 -0.040 0.000 1.122 127 M CA -1.969 53.314 55.300 -0.027 0.000 1.161 127 M CB -0.203 32.389 32.600 -0.012 0.000 1.437 127 M HN -0.260 nan 8.290 nan 0.000 0.465 128 P HA 0.076 nan 4.420 nan 0.000 0.272 128 P C 0.382 177.672 177.300 -0.017 0.000 1.223 128 P CA -0.015 63.075 63.100 -0.016 0.000 0.784 128 P CB 0.546 32.245 31.700 -0.001 0.000 0.923 129 E N 1.447 121.638 120.200 -0.015 0.000 2.077 129 E HA -0.168 4.182 4.350 0.000 0.000 0.193 129 E C 1.613 178.228 176.600 0.026 0.000 0.989 129 E CA 0.986 57.383 56.400 -0.003 0.000 0.800 129 E CB -0.248 29.455 29.700 0.004 0.000 0.746 129 E HN 0.366 nan 8.360 nan 0.000 0.452 130 I N 0.777 121.363 120.570 0.026 0.000 2.208 130 I HA -0.267 3.903 4.170 0.000 0.000 0.245 130 I C 2.332 178.483 176.117 0.057 0.000 1.097 130 I CA 1.491 62.814 61.300 0.038 0.000 1.363 130 I CB -0.337 37.676 38.000 0.023 0.000 1.051 130 I HN 0.213 nan 8.210 nan 0.000 0.413 131 T N 1.268 115.852 114.554 0.050 0.000 2.777 131 T HA -0.104 4.246 4.350 0.000 0.000 0.266 131 T C 1.924 176.690 174.700 0.111 0.000 1.040 131 T CA 1.171 63.313 62.100 0.071 0.000 1.141 131 T CB -0.272 68.631 68.868 0.059 0.000 0.868 131 T HN 0.247 nan 8.240 nan 0.000 0.444 132 L N 0.405 121.674 121.223 0.076 0.000 2.056 132 L HA -0.058 4.282 4.340 0.000 0.000 0.207 132 L C 2.647 179.710 176.870 0.322 0.000 1.078 132 L CA 1.322 56.229 54.840 0.111 0.000 0.749 132 L CB -0.486 41.465 42.059 -0.180 0.000 0.901 132 L HN 0.186 nan 8.230 nan 0.000 0.433 133 K N -0.182 120.354 120.400 0.227 0.000 2.097 133 K HA -0.187 4.133 4.320 0.000 0.000 0.206 133 K C 2.180 178.931 176.600 0.252 0.000 1.049 133 K CA 1.207 57.643 56.287 0.248 0.000 0.933 133 K CB -0.100 32.495 32.500 0.159 0.000 0.717 133 K HN 0.388 nan 8.250 nan 0.000 0.442 134 Q N 0.555 120.472 119.800 0.195 0.000 2.050 134 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 134 Q C 2.141 178.288 176.000 0.246 0.000 0.980 134 Q CA 1.354 57.265 55.803 0.179 0.000 0.840 134 Q CB -0.128 28.673 28.738 0.104 0.000 0.898 134 Q HN 0.316 nan 8.270 nan 0.000 0.424 135 I N 0.421 121.164 120.570 0.288 0.000 2.252 135 I HA -0.266 3.904 4.170 0.000 0.000 0.245 135 I C 2.400 178.772 176.117 0.425 0.000 1.102 135 I CA 0.978 62.496 61.300 0.364 0.000 1.385 135 I CB -0.357 37.917 38.000 0.457 0.000 1.064 135 I HN 0.160 nan 8.210 nan 0.000 0.414 136 A N -0.125 122.929 122.820 0.390 0.000 1.902 136 A HA -0.276 4.044 4.320 0.000 0.000 0.217 136 A C 2.360 180.076 177.584 0.220 0.000 1.181 136 A CA 1.662 53.843 52.037 0.240 0.000 0.623 136 A CB -1.044 18.085 19.000 0.214 0.000 0.818 136 A HN 0.502 nan 8.150 nan 0.000 0.443 137 H N -1.639 117.545 119.070 0.189 0.000 2.319 137 H HA -0.189 4.367 4.556 0.000 0.000 0.299 137 H C 1.974 177.401 175.328 0.166 0.000 1.092 137 H CA 2.202 58.375 56.048 0.209 0.000 1.302 137 H CB -0.392 29.487 29.762 0.195 0.000 1.373 137 H HN 0.481 nan 8.280 nan 0.000 0.497 138 F N 0.816 120.780 119.950 0.022 0.000 2.046 138 F HA -0.244 4.283 4.527 0.000 0.000 0.297 138 F C 2.121 177.660 175.800 -0.435 0.000 1.123 138 F CA 1.736 59.562 58.000 -0.290 0.000 1.199 138 F CB -0.906 37.752 39.000 -0.569 0.000 0.972 138 F HN 0.032 nan 8.300 nan 0.000 0.474 139 F N 0.661 120.523 119.950 -0.147 0.000 2.293 139 F HA -0.085 4.443 4.527 0.000 0.000 0.300 139 F C 2.490 178.209 175.800 -0.135 0.000 1.086 139 F CA 1.467 59.344 58.000 -0.205 0.000 1.375 139 F CB -0.858 38.094 39.000 -0.080 0.000 1.045 139 F HN 0.142 nan 8.300 nan 0.000 0.516 140 E N -0.969 119.172 120.200 -0.099 0.000 2.152 140 E HA -0.166 4.185 4.350 0.000 0.000 0.192 140 E C 1.562 177.837 176.600 -0.542 0.000 0.983 140 E CA 1.115 57.305 56.400 -0.349 0.000 0.818 140 E CB 0.038 29.423 29.700 -0.525 0.000 0.758 140 E HN 0.441 nan 8.360 nan 0.000 0.467 141 H N -1.822 117.101 119.070 -0.244 0.000 3.058 141 H HA 0.006 4.562 4.556 0.000 0.000 0.258 141 H C 1.399 176.583 175.328 -0.239 0.000 1.015 141 H CA 0.494 56.382 56.048 -0.268 0.000 1.210 141 H CB 0.044 29.564 29.762 -0.402 0.000 1.481 141 H HN 0.382 nan 8.280 nan 0.000 0.492 142 Y N 1.664 121.651 120.300 -0.522 0.000 2.403 142 Y HA 0.014 4.564 4.550 0.000 0.000 0.291 142 Y C 1.313 177.013 175.900 -0.334 0.000 1.143 142 Y CA 0.719 58.454 58.100 -0.607 0.000 1.257 142 Y CB -0.043 37.642 38.460 -1.293 0.000 0.984 142 Y HN -0.153 nan 8.280 nan 0.000 0.550 143 K N 0.491 120.550 120.400 -0.568 0.000 2.410 143 K HA 0.011 4.332 4.320 0.000 0.000 0.200 143 K C 0.400 176.869 176.600 -0.218 0.000 1.023 143 K CA 0.202 56.206 56.287 -0.472 0.000 1.149 143 K CB 0.166 32.348 32.500 -0.529 0.000 0.859 143 K HN 0.287 nan 8.250 nan 0.000 0.514 144 D N 1.172 121.487 120.400 -0.141 0.000 2.218 144 D HA -0.114 4.526 4.640 0.000 0.000 0.204 144 D C 1.300 177.570 176.300 -0.050 0.000 0.976 144 D CA 1.042 55.004 54.000 -0.065 0.000 0.853 144 D CB 0.202 41.001 40.800 -0.001 0.000 0.939 144 D HN 0.216 nan 8.370 nan 0.000 0.481 145 L N 0.563 121.757 121.223 -0.048 0.000 2.592 145 L HA 0.092 4.433 4.340 0.000 0.000 0.227 145 L C 0.384 177.239 176.870 -0.026 0.000 1.127 145 L CA 0.111 54.938 54.840 -0.022 0.000 0.884 145 L CB 0.110 42.176 42.059 0.012 0.000 1.065 145 L HN -0.204 nan 8.230 nan 0.000 0.457 146 E N 1.389 121.557 120.200 -0.052 0.000 2.259 146 E HA 0.269 4.620 4.350 0.000 0.000 0.281 146 E C -2.149 174.421 176.600 -0.049 0.000 1.027 146 E CA -2.056 54.314 56.400 -0.051 0.000 0.838 146 E CB 0.696 30.348 29.700 -0.080 0.000 1.066 146 E HN -0.085 nan 8.360 nan 0.000 0.401 147 P HA 0.008 nan 4.420 nan 0.000 0.265 147 P C 0.874 178.152 177.300 -0.038 0.000 1.193 147 P CA 0.822 63.901 63.100 -0.035 0.000 0.765 147 P CB 0.527 32.209 31.700 -0.031 0.000 0.823 148 G N 1.124 109.903 108.800 -0.035 0.000 2.270 148 G HA2 -0.360 3.600 3.960 0.000 0.000 0.268 148 G HA3 -0.360 3.600 3.960 0.000 0.000 0.268 148 G C 0.615 175.490 174.900 -0.042 0.000 0.982 148 G CA 0.664 45.744 45.100 -0.034 0.000 0.628 148 G HN 0.869 nan 8.290 nan 0.000 0.544 149 K N -0.614 119.754 120.400 -0.054 0.000 2.110 149 K HA 0.484 4.804 4.320 0.000 0.000 0.260 149 K C 0.326 176.881 176.600 -0.074 0.000 1.126 149 K CA 0.854 57.100 56.287 -0.068 0.000 1.005 149 K CB -1.151 31.294 32.500 -0.093 0.000 1.336 149 K HN 1.789 nan 8.250 nan 0.000 0.369 150 W N 0.630 121.893 121.300 -0.062 0.000 2.381 150 W HA 0.611 5.271 4.660 0.000 0.000 0.329 150 W C -0.526 175.945 176.519 -0.079 0.000 1.157 150 W CA -1.049 56.255 57.345 -0.067 0.000 1.240 150 W CB 0.399 29.829 29.460 -0.051 0.000 1.199 150 W HN 0.568 nan 8.180 nan 0.000 0.579 151 V N 2.356 122.207 119.914 -0.106 0.000 2.686 151 V HA 0.779 4.899 4.120 0.000 0.000 0.306 151 V C 0.025 176.037 176.094 -0.137 0.000 1.065 151 V CA -1.373 60.858 62.300 -0.114 0.000 0.894 151 V CB 0.723 32.476 31.823 -0.116 0.000 1.004 151 V HN 1.112 nan 8.190 nan 0.000 0.424 152 K N 4.189 124.521 120.400 -0.112 0.000 2.259 152 K HA 0.851 5.171 4.320 0.000 0.000 0.252 152 K C -0.885 175.639 176.600 -0.127 0.000 0.936 152 K CA -0.667 55.554 56.287 -0.110 0.000 0.810 152 K CB 1.648 34.101 32.500 -0.079 0.000 1.143 152 K HN 0.576 nan 8.250 nan 0.000 0.427 153 I N 3.094 123.583 120.570 -0.134 0.000 2.315 153 I HA 0.390 4.561 4.170 0.000 0.000 0.291 153 I C 1.036 177.054 176.117 -0.165 0.000 1.006 153 I CA -0.680 60.514 61.300 -0.176 0.000 1.265 153 I CB 0.608 38.500 38.000 -0.181 0.000 1.387 153 I HN 0.857 nan 8.210 nan 0.000 0.475 154 G N 5.104 113.780 108.800 -0.206 0.000 2.531 154 G HA2 0.237 4.197 3.960 0.000 0.000 0.281 154 G HA3 0.237 4.197 3.960 0.000 0.000 0.281 154 G C -0.581 174.185 174.900 -0.222 0.000 1.382 154 G CA -0.414 44.581 45.100 -0.175 0.000 1.045 154 G HN 0.484 nan 8.290 nan 0.000 0.533 155 D N 0.211 120.517 120.400 -0.155 0.000 2.339 155 D HA 0.127 4.767 4.640 0.000 0.000 0.256 155 D C -0.135 176.071 176.300 -0.157 0.000 1.214 155 D CA 0.035 53.980 54.000 -0.090 0.000 0.877 155 D CB 0.383 41.157 40.800 -0.042 0.000 1.111 155 D HN 0.208 nan 8.370 nan 0.000 0.478 156 W N 1.896 123.052 121.300 -0.240 0.000 2.493 156 W HA 0.126 4.786 4.660 0.000 0.000 0.337 156 W C 1.459 177.768 176.519 -0.351 0.000 1.234 156 W CA -0.082 57.002 57.345 -0.435 0.000 1.286 156 W CB 0.296 29.201 29.460 -0.925 0.000 1.188 156 W HN 0.299 nan 8.180 nan 0.000 0.564 157 G N 3.382 112.145 108.800 -0.061 0.000 2.415 157 G HA2 0.322 4.282 3.960 0.000 0.000 0.269 157 G HA3 0.322 4.282 3.960 0.000 0.000 0.269 157 G C -0.333 174.725 174.900 0.263 0.000 1.209 157 G CA -0.784 44.334 45.100 0.029 0.000 0.835 157 G HN 0.533 nan 8.290 nan 0.000 0.534 158 D N -0.260 120.353 120.400 0.355 0.000 2.478 158 D HA 0.075 4.715 4.640 0.000 0.000 0.269 158 D C 1.507 178.003 176.300 0.327 0.000 1.232 158 D CA -0.310 53.947 54.000 0.429 0.000 1.059 158 D CB 0.445 41.432 40.800 0.312 0.000 1.104 158 D HN 0.550 nan 8.370 nan 0.000 0.566 159 E N -0.574 119.777 120.200 0.251 0.000 2.153 159 E HA -0.242 4.108 4.350 0.000 0.000 0.194 159 E C 0.783 177.478 176.600 0.159 0.000 0.988 159 E CA 1.190 57.704 56.400 0.189 0.000 0.811 159 E CB -0.243 29.549 29.700 0.154 0.000 0.746 159 E HN 0.351 nan 8.360 nan 0.000 0.466 160 D N 0.357 120.855 120.400 0.162 0.000 2.097 160 D HA -0.174 4.467 4.640 0.000 0.000 0.197 160 D C 1.756 178.157 176.300 0.168 0.000 0.984 160 D CA 1.133 55.217 54.000 0.141 0.000 0.826 160 D CB -0.490 40.388 40.800 0.131 0.000 0.973 160 D HN 0.257 nan 8.370 nan 0.000 0.460 161 Y N 1.994 122.355 120.300 0.103 0.000 2.165 161 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 161 Y C 2.299 178.276 175.900 0.128 0.000 1.155 161 Y CA 1.571 59.733 58.100 0.103 0.000 1.164 161 Y CB -0.464 38.044 38.460 0.079 0.000 0.978 161 Y HN -0.055 nan 8.280 nan 0.000 0.513 162 A N 0.484 123.347 122.820 0.072 0.000 1.908 162 A HA -0.223 4.097 4.320 0.000 0.000 0.218 162 A C 2.339 179.940 177.584 0.028 0.000 1.181 162 A CA 1.990 54.040 52.037 0.022 0.000 0.627 162 A CB -0.641 18.427 19.000 0.112 0.000 0.818 162 A HN 0.542 nan 8.150 nan 0.000 0.445 163 R N -0.569 119.956 120.500 0.041 0.000 2.092 163 R HA -0.089 4.252 4.340 0.000 0.000 0.231 163 R C 2.657 178.957 176.300 -0.000 0.000 1.119 163 R CA 1.746 57.866 56.100 0.034 0.000 0.970 163 R CB -0.420 29.907 30.300 0.045 0.000 0.864 163 R HN 0.560 nan 8.270 nan 0.000 0.440 164 K N 0.959 121.341 120.400 -0.030 0.000 2.009 164 K HA -0.196 4.124 4.320 0.000 0.000 0.210 164 K C 1.722 178.272 176.600 -0.084 0.000 1.049 164 K CA 1.846 58.103 56.287 -0.050 0.000 0.929 164 K CB -1.320 31.156 32.500 -0.041 0.000 0.714 164 K HN 0.210 nan 8.250 nan 0.000 0.440 165 F N 0.908 120.644 119.950 -0.357 0.000 2.126 165 F HA -0.105 4.422 4.527 0.000 0.000 0.299 165 F C 2.126 177.833 175.800 -0.156 0.000 1.096 165 F CA 1.764 59.569 58.000 -0.324 0.000 1.255 165 F CB -0.080 38.616 39.000 -0.506 0.000 0.997 165 F HN 0.162 nan 8.300 nan 0.000 0.479 166 I N -0.883 119.655 120.570 -0.052 0.000 2.252 166 I HA -0.274 3.896 4.170 0.000 0.000 0.245 166 I C 2.222 178.263 176.117 -0.128 0.000 1.102 166 I CA 0.991 62.233 61.300 -0.096 0.000 1.385 166 I CB -0.480 37.529 38.000 0.015 0.000 1.064 166 I HN -0.016 nan 8.210 nan 0.000 0.414 167 V N 0.638 120.499 119.914 -0.089 0.000 2.358 167 V HA -0.256 3.864 4.120 0.000 0.000 0.246 167 V C 2.302 178.338 176.094 -0.098 0.000 1.047 167 V CA 1.788 64.047 62.300 -0.069 0.000 1.035 167 V CB -0.623 31.177 31.823 -0.039 0.000 0.658 167 V HN 0.424 nan 8.190 nan 0.000 0.452 168 E N 0.478 120.595 120.200 -0.138 0.000 2.070 168 E HA -0.254 4.096 4.350 0.000 0.000 0.197 168 E C 2.313 178.805 176.600 -0.180 0.000 1.004 168 E CA 1.546 57.856 56.400 -0.151 0.000 0.805 168 E CB -0.387 29.210 29.700 -0.171 0.000 0.744 168 E HN 0.601 nan 8.360 nan 0.000 0.451 169 A N 0.790 123.442 122.820 -0.279 0.000 1.972 169 A HA -0.155 4.165 4.320 0.000 0.000 0.219 169 A C 2.144 179.654 177.584 -0.123 0.000 1.169 169 A CA 1.007 52.898 52.037 -0.242 0.000 0.635 169 A CB -0.516 18.278 19.000 -0.345 0.000 0.810 169 A HN 0.145 nan 8.150 nan 0.000 0.446 170 I N -0.276 120.237 120.570 -0.095 0.000 2.202 170 I HA -0.208 3.963 4.170 0.000 0.000 0.242 170 I C 3.093 179.190 176.117 -0.034 0.000 1.091 170 I CA 1.573 62.849 61.300 -0.040 0.000 1.368 170 I CB -0.618 37.367 38.000 -0.026 0.000 1.058 170 I HN 0.514 nan 8.210 nan 0.000 0.410 171 E N 1.205 121.377 120.200 -0.046 0.000 2.058 171 E HA -0.298 4.052 4.350 0.000 0.000 0.194 171 E C 2.251 178.829 176.600 -0.037 0.000 0.997 171 E CA 1.671 58.049 56.400 -0.037 0.000 0.801 171 E CB -0.868 28.809 29.700 -0.039 0.000 0.746 171 E HN 0.461 nan 8.360 nan 0.000 0.450 172 R N -0.350 120.118 120.500 -0.052 0.000 2.200 172 R HA -0.005 4.335 4.340 0.000 0.000 0.234 172 R C 2.306 178.588 176.300 -0.031 0.000 1.127 172 R CA 1.277 57.349 56.100 -0.046 0.000 0.989 172 R CB -0.323 29.936 30.300 -0.069 0.000 0.869 172 R HN 0.432 nan 8.270 nan 0.000 0.459 173 A N -0.153 122.653 122.820 -0.024 0.000 2.238 173 A HA 0.172 4.493 4.320 0.000 0.000 0.210 173 A C 1.087 178.668 177.584 -0.004 0.000 1.179 173 A CA 0.642 52.676 52.037 -0.004 0.000 0.827 173 A CB -0.171 18.841 19.000 0.020 0.000 0.856 173 A HN 0.362 nan 8.150 nan 0.000 0.488 174 K N 0.000 120.392 120.400 -0.013 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 174 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543