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 3knm_1_Z DATA FIRST_RESID 2 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPED 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.850 175.900 -0.084 0.000 1.272 2 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 2 Y CB 0.000 38.427 38.460 -0.056 0.000 1.050 3 R N 2.072 122.642 120.500 0.116 0.000 2.873 3 R HA 0.886 5.226 4.340 -0.000 0.000 0.264 3 R C -1.955 174.331 176.300 -0.025 0.000 1.026 3 R CA -0.878 55.225 56.100 0.006 0.000 1.002 3 R CB 1.932 32.225 30.300 -0.011 0.000 1.174 3 R HN 0.457 nan 8.270 nan 0.000 0.488 4 L N 0.100 121.276 121.223 -0.078 0.000 2.703 4 L HA 0.344 4.684 4.340 -0.000 0.000 0.257 4 L C -1.765 175.019 176.870 -0.144 0.000 0.923 4 L CA -0.339 54.453 54.840 -0.080 0.000 0.936 4 L CB 1.928 43.938 42.059 -0.081 0.000 1.482 4 L HN 0.535 nan 8.230 nan 0.000 0.432 5 K N 3.385 123.694 120.400 -0.152 0.000 2.234 5 K HA 0.828 5.148 4.320 -0.000 0.000 0.277 5 K C -0.556 175.718 176.600 -0.543 0.000 1.038 5 K CA -0.225 55.860 56.287 -0.336 0.000 0.888 5 K CB 1.551 33.854 32.500 -0.329 0.000 1.091 5 K HN 0.714 nan 8.250 nan 0.000 0.467 6 A N 3.313 125.760 122.820 -0.622 0.000 2.299 6 A HA 0.738 5.058 4.320 -0.000 0.000 0.332 6 A C -1.311 175.730 177.584 -0.904 0.000 1.131 6 A CA -0.547 51.130 52.037 -0.599 0.000 0.844 6 A CB 0.537 19.337 19.000 -0.333 0.000 1.251 6 A HN 0.620 nan 8.150 nan 0.000 0.486 7 Y N -1.834 118.184 120.300 -0.470 0.000 2.605 7 Y HA 0.507 5.057 4.550 -0.000 0.000 0.343 7 Y C -1.140 174.665 175.900 -0.157 0.000 1.036 7 Y CA -0.842 57.090 58.100 -0.279 0.000 1.065 7 Y CB 1.097 39.343 38.460 -0.356 0.000 1.288 7 Y HN 0.548 nan 8.280 nan 0.000 0.481 8 Y N 1.705 122.113 120.300 0.180 0.000 2.504 8 Y HA 0.284 4.834 4.550 -0.000 0.000 0.351 8 Y C 0.804 176.861 175.900 0.261 0.000 0.988 8 Y CA -0.414 57.794 58.100 0.180 0.000 1.239 8 Y CB 0.365 38.901 38.460 0.126 0.000 1.128 8 Y HN 0.339 nan 8.280 nan 0.000 0.525 9 R N 1.723 122.433 120.500 0.350 0.000 2.679 9 R HA 0.048 4.388 4.340 -0.000 0.000 0.269 9 R C 0.069 176.501 176.300 0.220 0.000 1.076 9 R CA -0.094 56.193 56.100 0.312 0.000 1.160 9 R CB 0.792 31.247 30.300 0.260 0.000 1.054 9 R HN 0.706 nan 8.270 nan 0.000 0.507 10 E N 0.401 120.691 120.200 0.149 0.000 2.447 10 E HA 0.206 4.556 4.350 -0.000 0.000 0.204 10 E C 0.826 177.474 176.600 0.081 0.000 0.977 10 E CA 0.533 57.000 56.400 0.111 0.000 0.950 10 E CB 0.992 30.741 29.700 0.082 0.000 0.975 10 E HN 0.958 nan 8.360 nan 0.000 0.496 11 G N 0.507 109.350 108.800 0.071 0.000 2.192 11 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.193 11 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.193 11 G C -0.195 174.720 174.900 0.024 0.000 0.999 11 G CA -0.373 44.757 45.100 0.051 0.000 0.659 11 G HN 0.143 nan 8.290 nan 0.000 0.503 12 E N 1.244 121.452 120.200 0.013 0.000 2.384 12 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 12 E C 0.792 177.373 176.600 -0.032 0.000 1.012 12 E CA -0.047 56.346 56.400 -0.012 0.000 0.901 12 E CB 0.313 30.001 29.700 -0.021 0.000 0.967 12 E HN 0.312 nan 8.360 nan 0.000 0.435 13 K N 3.781 124.163 120.400 -0.030 0.000 4.489 13 K HA -0.223 4.097 4.320 -0.000 0.000 0.276 13 K C -1.860 174.715 176.600 -0.042 0.000 0.763 13 K CA -0.192 56.073 56.287 -0.036 0.000 0.735 13 K CB -0.617 31.857 32.500 -0.044 0.000 1.902 13 K HN 0.462 nan 8.250 nan 0.000 0.411 14 P HA -0.291 nan 4.420 nan 0.000 0.218 14 P C 1.389 178.673 177.300 -0.028 0.000 1.150 14 P CA 1.500 64.591 63.100 -0.016 0.000 0.841 14 P CB 0.215 31.910 31.700 -0.008 0.000 0.784 15 S N -1.209 114.472 115.700 -0.033 0.000 2.317 15 S HA -0.030 4.440 4.470 -0.000 0.000 0.212 15 S C 2.041 176.615 174.600 -0.043 0.000 1.030 15 S CA 1.052 59.231 58.200 -0.035 0.000 0.970 15 S CB -1.182 61.999 63.200 -0.031 0.000 0.928 15 S HN 0.066 nan 8.310 nan 0.000 0.451 16 A N 1.579 124.371 122.820 -0.046 0.000 1.997 16 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 16 A C 2.118 179.659 177.584 -0.072 0.000 1.172 16 A CA 1.756 53.762 52.037 -0.053 0.000 0.645 16 A CB -1.047 17.923 19.000 -0.051 0.000 0.813 16 A HN 0.548 nan 8.150 nan 0.000 0.454 17 L N -0.228 120.940 121.223 -0.091 0.000 1.997 17 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 17 L C 2.627 179.436 176.870 -0.101 0.000 1.074 17 L CA 2.391 57.149 54.840 -0.138 0.000 0.763 17 L CB -0.550 41.416 42.059 -0.156 0.000 0.890 17 L HN 0.435 nan 8.230 nan 0.000 0.434 18 R N -1.313 119.147 120.500 -0.067 0.000 2.092 18 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 18 R C 2.213 178.488 176.300 -0.041 0.000 1.119 18 R CA 1.092 57.163 56.100 -0.048 0.000 0.970 18 R CB -0.416 29.858 30.300 -0.042 0.000 0.864 18 R HN 0.298 nan 8.270 nan 0.000 0.440 19 R N 0.398 120.873 120.500 -0.043 0.000 2.211 19 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 19 R C 1.488 177.769 176.300 -0.032 0.000 1.144 19 R CA 1.292 57.372 56.100 -0.034 0.000 0.992 19 R CB -0.102 30.177 30.300 -0.035 0.000 0.869 19 R HN 0.211 nan 8.270 nan 0.000 0.462 20 A N -0.471 122.324 122.820 -0.040 0.000 2.423 20 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 20 A C 1.129 178.703 177.584 -0.016 0.000 1.278 20 A CA 0.399 52.416 52.037 -0.033 0.000 0.903 20 A CB 0.278 19.246 19.000 -0.053 0.000 0.997 20 A HN 0.351 nan 8.150 nan 0.000 0.510 21 G N -0.531 108.262 108.800 -0.012 0.000 2.143 21 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 21 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 21 G C 0.001 174.918 174.900 0.028 0.000 0.991 21 G CA 0.596 45.700 45.100 0.008 0.000 0.689 21 G HN 0.469 nan 8.290 nan 0.000 0.522 22 K N -0.037 120.371 120.400 0.014 0.000 2.293 22 K HA 0.652 4.972 4.320 -0.000 0.000 0.267 22 K C 0.005 176.632 176.600 0.044 0.000 1.010 22 K CA -0.812 55.517 56.287 0.071 0.000 0.875 22 K CB 1.428 33.937 32.500 0.014 0.000 1.106 22 K HN 0.305 nan 8.250 nan 0.000 0.450 23 L N 5.522 126.780 121.223 0.060 0.000 2.290 23 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 23 L C -2.556 174.322 176.870 0.013 0.000 1.078 23 L CA -1.533 53.286 54.840 -0.035 0.000 0.815 23 L CB 0.565 42.507 42.059 -0.195 0.000 1.162 23 L HN 0.461 nan 8.230 nan 0.000 0.435 24 P HA 0.581 nan 4.420 nan 0.000 0.274 24 P C -0.419 176.731 177.300 -0.251 0.000 1.260 24 P CA -0.249 62.863 63.100 0.020 0.000 0.793 24 P CB 0.892 32.661 31.700 0.114 0.000 1.048 25 G N -2.102 106.510 108.800 -0.314 0.000 2.393 25 G HA2 0.483 4.443 3.960 -0.000 0.000 0.264 25 G HA3 0.483 4.443 3.960 -0.000 0.000 0.264 25 G C -1.867 172.879 174.900 -0.255 0.000 1.221 25 G CA -0.158 44.508 45.100 -0.723 0.000 0.912 25 G HN 0.633 nan 8.290 nan 0.000 0.483 26 V N 0.315 120.130 119.914 -0.165 0.000 2.946 26 V HA 0.583 4.703 4.120 -0.000 0.000 0.258 26 V C -1.504 174.613 176.094 0.038 0.000 1.726 26 V CA -0.310 62.024 62.300 0.056 0.000 0.940 26 V CB 1.802 33.759 31.823 0.224 0.000 1.309 26 V HN 1.353 nan 8.190 nan 0.000 0.458 27 M N 6.947 126.594 119.600 0.079 0.000 2.181 27 M HA 0.824 5.304 4.480 -0.000 0.000 0.323 27 M C -1.331 175.023 176.300 0.090 0.000 1.004 27 M CA -0.524 54.791 55.300 0.025 0.000 0.941 27 M CB 1.510 34.141 32.600 0.051 0.000 1.579 27 M HN 0.756 nan 8.290 nan 0.000 0.427 28 Y N 1.542 121.943 120.300 0.168 0.000 2.581 28 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 28 Y C -0.356 175.681 175.900 0.229 0.000 1.036 28 Y CA -1.061 57.119 58.100 0.132 0.000 1.042 28 Y CB 0.922 39.413 38.460 0.052 0.000 1.289 28 Y HN 0.809 nan 8.280 nan 0.000 0.471 29 N N 0.511 119.468 118.700 0.429 0.000 1.944 29 N HA 0.101 4.841 4.740 -0.000 0.000 0.255 29 N C 0.691 176.343 175.510 0.238 0.000 1.272 29 N CA 0.592 53.952 53.050 0.516 0.000 0.783 29 N CB 0.886 39.588 38.487 0.359 0.000 1.379 29 N HN 0.948 nan 8.380 nan 0.000 0.517 30 R N -1.167 119.348 120.500 0.024 0.000 1.502 30 R HA -0.087 4.253 4.340 -0.000 0.000 0.113 30 R C -0.069 176.119 176.300 -0.186 0.000 0.752 30 R CA 0.519 56.521 56.100 -0.163 0.000 3.236 30 R CB -0.840 29.240 30.300 -0.368 0.000 0.902 30 R HN 0.204 nan 8.270 nan 0.000 0.546 31 H N 0.124 119.269 119.070 0.127 0.000 2.430 31 H HA 0.259 4.815 4.556 -0.000 0.000 0.297 31 H C 0.575 175.966 175.328 0.105 0.000 1.016 31 H CA 0.648 56.753 56.048 0.096 0.000 1.294 31 H CB 0.310 30.120 29.762 0.081 0.000 1.465 31 H HN 0.064 nan 8.280 nan 0.000 0.547 32 L N 1.740 123.105 121.223 0.238 0.000 2.352 32 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 32 L C -0.261 176.727 176.870 0.197 0.000 1.034 32 L CA -0.437 54.522 54.840 0.199 0.000 0.806 32 L CB 1.493 43.667 42.059 0.192 0.000 1.244 32 L HN 0.181 nan 8.230 nan 0.000 0.447 33 N N 2.631 121.440 118.700 0.182 0.000 2.905 33 N HA 0.290 5.030 4.740 -0.000 0.000 0.255 33 N C -1.829 173.780 175.510 0.166 0.000 1.199 33 N CA -0.478 52.688 53.050 0.193 0.000 0.911 33 N CB 1.160 39.745 38.487 0.163 0.000 1.550 33 N HN 0.483 nan 8.380 nan 0.000 0.599 34 R N 2.009 122.599 120.500 0.151 0.000 2.673 34 R HA 0.383 4.723 4.340 -0.000 0.000 0.281 34 R C -0.492 175.859 176.300 0.086 0.000 0.991 34 R CA -0.615 55.559 56.100 0.123 0.000 0.896 34 R CB 1.599 31.955 30.300 0.093 0.000 1.201 34 R HN 0.465 nan 8.270 nan 0.000 0.457 35 K N 1.957 122.421 120.400 0.105 0.000 2.310 35 K HA 0.240 4.560 4.320 -0.000 0.000 0.290 35 K C 0.847 177.490 176.600 0.072 0.000 1.077 35 K CA -0.379 55.974 56.287 0.110 0.000 0.922 35 K CB 0.676 33.256 32.500 0.132 0.000 1.057 35 K HN 0.403 nan 8.250 nan 0.000 0.479 36 V N 0.679 120.621 119.914 0.048 0.000 4.263 36 V HA 0.665 4.785 4.120 -0.000 0.000 0.280 36 V C -0.869 175.342 176.094 0.194 0.000 1.327 36 V CA -0.782 61.533 62.300 0.025 0.000 0.863 36 V CB 0.515 32.302 31.823 -0.061 0.000 1.289 36 V HN 0.830 nan 8.190 nan 0.000 0.450 37 Y N -0.789 119.560 120.300 0.082 0.000 2.365 37 Y HA 0.624 5.174 4.550 -0.000 0.000 0.327 37 Y C -1.500 174.530 175.900 0.216 0.000 1.356 37 Y CA -0.895 57.263 58.100 0.098 0.000 1.331 37 Y CB 0.120 38.627 38.460 0.079 0.000 1.298 37 Y HN 1.296 nan 8.280 nan 0.000 0.456 38 V N 1.000 121.027 119.914 0.189 0.000 2.914 38 V HA 0.609 4.729 4.120 -0.000 0.000 0.314 38 V C -0.164 176.099 176.094 0.282 0.000 1.084 38 V CA -0.558 61.861 62.300 0.200 0.000 0.963 38 V CB 1.932 33.922 31.823 0.277 0.000 1.025 38 V HN 1.072 nan 8.190 nan 0.000 0.432 39 D N 2.100 122.679 120.400 0.298 0.000 2.506 39 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 39 D C 0.913 177.328 176.300 0.192 0.000 1.143 39 D CA 0.344 54.487 54.000 0.239 0.000 0.871 39 D CB 1.278 42.206 40.800 0.213 0.000 1.190 39 D HN 0.750 nan 8.370 nan 0.000 0.459 40 L N 4.228 125.522 121.223 0.117 0.000 1.948 40 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 40 L C 2.585 179.536 176.870 0.135 0.000 1.074 40 L CA 1.374 56.252 54.840 0.064 0.000 0.753 40 L CB -0.574 41.496 42.059 0.019 0.000 0.888 40 L HN 0.477 nan 8.230 nan 0.000 0.432 41 V N 0.175 120.158 119.914 0.114 0.000 2.324 41 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 41 V C 2.341 178.524 176.094 0.148 0.000 1.060 41 V CA 2.360 64.731 62.300 0.118 0.000 1.042 41 V CB -0.359 31.515 31.823 0.086 0.000 0.650 41 V HN 0.570 nan 8.190 nan 0.000 0.450 42 E N -0.757 119.539 120.200 0.160 0.000 2.051 42 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 42 E C 2.048 178.755 176.600 0.179 0.000 0.991 42 E CA 1.633 58.121 56.400 0.148 0.000 0.799 42 E CB -0.358 29.428 29.700 0.143 0.000 0.748 42 E HN 0.742 nan 8.360 nan 0.000 0.449 43 F N 2.802 122.799 119.950 0.079 0.000 2.095 43 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 43 F C 1.910 177.770 175.800 0.101 0.000 1.104 43 F CA 1.795 59.853 58.000 0.095 0.000 1.232 43 F CB -0.359 38.697 39.000 0.093 0.000 0.987 43 F HN -0.031 nan 8.300 nan 0.000 0.475 44 D N 0.734 121.417 120.400 0.472 0.000 2.212 44 D HA -0.279 4.361 4.640 -0.000 0.000 0.197 44 D C 2.073 178.466 176.300 0.154 0.000 1.004 44 D CA 2.266 56.461 54.000 0.324 0.000 0.864 44 D CB -0.300 40.627 40.800 0.212 0.000 1.027 44 D HN 0.331 nan 8.370 nan 0.000 0.455 45 K N -0.168 120.298 120.400 0.109 0.000 2.184 45 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 45 K C 2.217 178.822 176.600 0.008 0.000 1.048 45 K CA 1.316 57.641 56.287 0.064 0.000 0.931 45 K CB -0.276 32.263 32.500 0.065 0.000 0.718 45 K HN 0.162 nan 8.250 nan 0.000 0.465 46 V N 0.588 120.469 119.914 -0.055 0.000 2.239 46 V HA -0.206 3.914 4.120 -0.000 0.000 0.242 46 V C 1.927 177.819 176.094 -0.337 0.000 1.038 46 V CA 1.658 63.831 62.300 -0.212 0.000 1.002 46 V CB -0.482 31.186 31.823 -0.257 0.000 0.641 46 V HN 0.196 nan 8.190 nan 0.000 0.449 47 F N 1.102 120.763 119.950 -0.482 0.000 2.161 47 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 47 F C 2.607 178.288 175.800 -0.200 0.000 1.089 47 F CA 1.547 59.293 58.000 -0.422 0.000 1.282 47 F CB -0.270 38.443 39.000 -0.479 0.000 1.010 47 F HN -0.022 nan 8.300 nan 0.000 0.485 48 R N 0.395 120.968 120.500 0.122 0.000 2.159 48 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 48 R C 1.775 178.062 176.300 -0.021 0.000 1.144 48 R CA 2.414 58.576 56.100 0.103 0.000 0.961 48 R CB -1.139 29.214 30.300 0.087 0.000 0.877 48 R HN 0.499 nan 8.270 nan 0.000 0.444 49 Q N -2.069 117.679 119.800 -0.087 0.000 2.280 49 Q HA 0.378 4.718 4.340 -0.000 0.000 0.228 49 Q C 1.511 177.432 176.000 -0.132 0.000 0.857 49 Q CA 0.640 56.419 55.803 -0.040 0.000 0.939 49 Q CB 0.106 28.892 28.738 0.081 0.000 1.114 49 Q HN 0.186 nan 8.270 nan 0.000 0.514 50 A N 0.930 123.468 122.820 -0.470 0.000 1.832 50 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 50 A C 1.122 178.367 177.584 -0.565 0.000 1.200 50 A CA 1.134 52.747 52.037 -0.708 0.000 0.610 50 A CB -0.729 17.683 19.000 -0.979 0.000 0.842 50 A HN 0.404 nan 8.150 nan 0.000 0.444 51 S N -2.268 112.809 115.700 -1.037 0.000 3.633 51 S HA -0.207 4.263 4.470 -0.000 0.000 0.637 51 S C -0.034 174.068 174.600 -0.831 0.000 2.289 51 S CA 0.835 58.288 58.200 -1.245 0.000 2.476 51 S CB -1.637 61.201 63.200 -0.604 0.000 0.330 51 S HN 1.597 nan 8.310 nan 0.000 1.787 52 I N 0.982 121.151 120.570 -0.667 0.000 3.595 52 I HA 0.530 4.700 4.170 -0.000 0.000 0.336 52 I C 0.903 176.721 176.117 -0.497 0.000 1.402 52 I CA 0.167 61.236 61.300 -0.385 0.000 1.223 52 I CB -0.246 37.642 38.000 -0.186 0.000 1.455 52 I HN 0.536 nan 8.210 nan 0.000 0.456 53 H N -0.781 118.136 119.070 -0.255 0.000 2.312 53 H HA 0.346 4.902 4.556 -0.000 0.000 0.215 53 H C 0.066 175.264 175.328 -0.217 0.000 0.870 53 H CA 0.200 56.069 56.048 -0.297 0.000 0.982 53 H CB 0.390 29.794 29.762 -0.596 0.000 1.330 53 H HN 0.331 nan 8.280 nan 0.000 0.399 54 H N 1.366 120.511 119.070 0.126 0.000 2.463 54 H HA 0.300 4.856 4.556 -0.000 0.000 0.332 54 H C 0.272 175.642 175.328 0.070 0.000 1.127 54 H CA -0.748 55.368 56.048 0.113 0.000 1.238 54 H CB 1.773 31.663 29.762 0.214 0.000 1.478 54 H HN -0.142 nan 8.280 nan 0.000 0.499 55 V N 3.758 123.785 119.914 0.187 0.000 2.763 55 V HA -0.052 4.068 4.120 -0.000 0.000 0.306 55 V C 0.745 176.892 176.094 0.088 0.000 1.059 55 V CA 0.192 62.544 62.300 0.087 0.000 1.138 55 V CB 0.239 32.082 31.823 0.034 0.000 0.940 55 V HN 0.503 nan 8.190 nan 0.000 0.489 56 I N 4.627 125.194 120.570 -0.004 0.000 2.382 56 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 56 I C -0.180 175.856 176.117 -0.135 0.000 1.002 56 I CA -0.456 60.803 61.300 -0.068 0.000 1.135 56 I CB 1.629 39.534 38.000 -0.158 0.000 1.288 56 I HN 0.258 nan 8.210 nan 0.000 0.448 57 V N 7.213 127.067 119.914 -0.101 0.000 2.353 57 V HA 0.255 4.375 4.120 -0.000 0.000 0.264 57 V C 0.528 176.515 176.094 -0.178 0.000 1.049 57 V CA -0.518 61.707 62.300 -0.125 0.000 0.896 57 V CB 0.840 32.616 31.823 -0.079 0.000 1.025 57 V HN 0.401 nan 8.190 nan 0.000 0.475 58 L N 4.996 126.069 121.223 -0.250 0.000 2.360 58 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 58 L C 0.493 177.240 176.870 -0.206 0.000 1.121 58 L CA -0.051 54.613 54.840 -0.293 0.000 0.845 58 L CB 0.349 42.163 42.059 -0.408 0.000 1.143 58 L HN 0.593 nan 8.230 nan 0.000 0.452 59 E N 3.985 124.063 120.200 -0.204 0.000 2.046 59 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 59 E C -0.441 176.033 176.600 -0.210 0.000 0.989 59 E CA -0.586 55.715 56.400 -0.164 0.000 0.798 59 E CB 1.212 30.829 29.700 -0.137 0.000 1.086 59 E HN 0.362 nan 8.360 nan 0.000 0.399 60 L N 4.260 125.412 121.223 -0.119 0.000 2.490 60 L HA 0.189 4.529 4.340 -0.000 0.000 0.245 60 L C -1.060 175.800 176.870 -0.017 0.000 1.185 60 L CA -1.582 53.230 54.840 -0.046 0.000 0.813 60 L CB -0.392 41.777 42.059 0.184 0.000 1.233 60 L HN 0.426 nan 8.230 nan 0.000 0.489 61 P HA 0.005 nan 4.420 nan 0.000 0.253 61 P C -0.266 177.060 177.300 0.044 0.000 1.260 61 P CA 0.436 63.589 63.100 0.089 0.000 0.800 61 P CB 0.219 32.030 31.700 0.186 0.000 1.162 62 D N -1.200 119.217 120.400 0.028 0.000 2.891 62 D HA 0.169 4.809 4.640 -0.000 0.000 0.332 62 D C 1.220 177.521 176.300 0.001 0.000 1.369 62 D CA -0.426 53.572 54.000 -0.004 0.000 0.827 62 D CB -0.231 40.541 40.800 -0.047 0.000 1.141 62 D HN 0.084 nan 8.370 nan 0.000 0.464 63 G N 1.374 110.174 108.800 -0.001 0.000 2.542 63 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.251 63 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.251 63 G C 0.510 175.402 174.900 -0.012 0.000 1.016 63 G CA 0.648 45.742 45.100 -0.009 0.000 0.646 63 G HN 0.507 nan 8.290 nan 0.000 0.553 64 Q N 0.650 120.450 119.800 0.000 0.000 2.304 64 Q HA 0.334 4.674 4.340 -0.000 0.000 0.315 64 Q C -0.270 175.718 176.000 -0.019 0.000 1.075 64 Q CA 0.809 56.613 55.803 0.002 0.000 0.988 64 Q CB 0.343 29.102 28.738 0.034 0.000 1.146 64 Q HN 0.297 nan 8.270 nan 0.000 0.383 65 S N 3.602 119.284 115.700 -0.031 0.000 2.622 65 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 65 S C -0.462 174.104 174.600 -0.058 0.000 1.197 65 S CA -0.564 57.603 58.200 -0.054 0.000 1.146 65 S CB 0.326 63.495 63.200 -0.051 0.000 1.007 65 S HN 0.380 nan 8.310 nan 0.000 0.478 66 L N 5.045 126.223 121.223 -0.075 0.000 2.312 66 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 66 L C -2.109 174.697 176.870 -0.106 0.000 1.070 66 L CA -2.224 52.570 54.840 -0.076 0.000 0.805 66 L CB 1.241 43.260 42.059 -0.065 0.000 1.174 66 L HN 0.276 nan 8.230 nan 0.000 0.434 67 P HA 0.206 nan 4.420 nan 0.000 0.293 67 P C -0.993 176.245 177.300 -0.104 0.000 1.313 67 P CA -0.231 62.815 63.100 -0.091 0.000 0.787 67 P CB 1.264 32.920 31.700 -0.074 0.000 0.910 68 T N 1.221 115.711 114.554 -0.106 0.000 2.901 68 T HA 0.686 5.036 4.350 -0.000 0.000 0.293 68 T C -0.655 174.045 174.700 0.000 0.000 1.084 68 T CA -0.904 61.155 62.100 -0.068 0.000 1.008 68 T CB 1.398 70.213 68.868 -0.088 0.000 1.170 68 T HN 0.203 nan 8.240 nan 0.000 0.509 69 L N 2.077 123.345 121.223 0.076 0.000 2.376 69 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 69 L C -0.205 176.802 176.870 0.229 0.000 0.987 69 L CA -1.402 53.510 54.840 0.119 0.000 0.828 69 L CB 2.209 44.319 42.059 0.086 0.000 1.249 69 L HN 0.746 nan 8.230 nan 0.000 0.409 70 V N 1.571 121.626 119.914 0.236 0.000 2.557 70 V HA 0.080 4.200 4.120 -0.000 0.000 0.301 70 V C 1.138 177.360 176.094 0.213 0.000 1.026 70 V CA -0.239 62.230 62.300 0.283 0.000 1.137 70 V CB 0.253 32.301 31.823 0.375 0.000 0.917 70 V HN 0.790 nan 8.190 nan 0.000 0.484 71 R N 2.625 123.228 120.500 0.171 0.000 2.265 71 R HA 0.186 4.526 4.340 -0.000 0.000 0.194 71 R C 0.512 176.890 176.300 0.130 0.000 0.931 71 R CA 0.648 56.840 56.100 0.154 0.000 1.032 71 R CB 0.245 30.621 30.300 0.125 0.000 0.980 71 R HN 1.096 nan 8.270 nan 0.000 0.497 72 Q N -1.938 117.922 119.800 0.101 0.000 2.837 72 Q HA 0.174 4.514 4.340 -0.000 0.000 0.239 72 Q C -1.918 174.096 176.000 0.024 0.000 1.001 72 Q CA -0.547 55.303 55.803 0.077 0.000 0.960 72 Q CB 1.056 29.842 28.738 0.079 0.000 1.923 72 Q HN -0.155 nan 8.270 nan 0.000 0.471 73 V N 2.880 122.793 119.914 -0.003 0.000 2.380 73 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 73 V C -0.984 175.071 176.094 -0.065 0.000 1.011 73 V CA -0.734 61.514 62.300 -0.087 0.000 0.826 73 V CB 1.060 32.768 31.823 -0.192 0.000 1.040 73 V HN 0.761 nan 8.190 nan 0.000 0.441 74 N N 4.679 123.359 118.700 -0.033 0.000 2.497 74 N HA 0.438 5.178 4.740 -0.000 0.000 0.268 74 N C -0.456 175.016 175.510 -0.063 0.000 1.171 74 N CA -0.260 52.767 53.050 -0.038 0.000 0.948 74 N CB 0.746 39.211 38.487 -0.037 0.000 1.069 74 N HN 0.340 nan 8.380 nan 0.000 0.460 75 L N 0.621 121.808 121.223 -0.060 0.000 2.397 75 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 75 L C 0.215 177.053 176.870 -0.054 0.000 1.040 75 L CA -0.563 54.237 54.840 -0.067 0.000 0.800 75 L CB 0.656 42.679 42.059 -0.059 0.000 1.324 75 L HN 0.520 nan 8.230 nan 0.000 0.469 76 D N 0.109 120.479 120.400 -0.052 0.000 2.443 76 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 76 D C 0.880 177.160 176.300 -0.034 0.000 1.097 76 D CA -0.306 53.669 54.000 -0.042 0.000 0.865 76 D CB 0.803 41.578 40.800 -0.042 0.000 1.034 76 D HN 0.255 nan 8.370 nan 0.000 0.511 77 K N 2.651 123.033 120.400 -0.031 0.000 2.318 77 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 77 K C 0.223 176.810 176.600 -0.021 0.000 1.044 77 K CA 0.895 57.167 56.287 -0.024 0.000 0.932 77 K CB -0.242 32.244 32.500 -0.023 0.000 0.734 77 K HN 0.420 nan 8.250 nan 0.000 0.473 78 R N 1.520 122.007 120.500 -0.022 0.000 2.391 78 R HA 0.196 4.536 4.340 -0.000 0.000 0.310 78 R C 0.009 176.298 176.300 -0.019 0.000 1.174 78 R CA -0.335 55.754 56.100 -0.019 0.000 1.118 78 R CB 0.414 30.703 30.300 -0.019 0.000 1.134 78 R HN 0.031 nan 8.270 nan 0.000 0.524 79 R N 1.690 122.181 120.500 -0.016 0.000 3.493 79 R HA -0.153 4.187 4.340 -0.000 0.000 0.297 79 R C -0.360 175.930 176.300 -0.017 0.000 1.145 79 R CA 0.710 56.802 56.100 -0.014 0.000 0.792 79 R CB -1.470 28.822 30.300 -0.013 0.000 1.368 79 R HN 0.967 nan 8.270 nan 0.000 0.454 80 R N -0.433 120.056 120.500 -0.019 0.000 2.333 80 R HA -0.241 4.099 4.340 -0.000 0.000 0.213 80 R C -0.188 176.092 176.300 -0.033 0.000 0.711 80 R CA 1.479 57.564 56.100 -0.025 0.000 0.476 80 R CB -1.116 29.174 30.300 -0.015 0.000 1.300 80 R HN 0.341 nan 8.270 nan 0.000 0.536 81 R N 1.606 122.080 120.500 -0.044 0.000 2.532 81 R HA 0.371 4.711 4.340 -0.000 0.000 0.295 81 R C -2.365 173.882 176.300 -0.088 0.000 0.968 81 R CA -2.417 53.649 56.100 -0.058 0.000 0.916 81 R CB 1.449 31.720 30.300 -0.048 0.000 1.124 81 R HN 0.080 nan 8.270 nan 0.000 0.463 82 P HA 0.055 nan 4.420 nan 0.000 0.270 82 P C -0.548 176.652 177.300 -0.166 0.000 1.242 82 P CA 0.271 63.254 63.100 -0.195 0.000 0.768 82 P CB 0.810 32.312 31.700 -0.330 0.000 0.820 83 E N 1.390 121.522 120.200 -0.113 0.000 2.299 83 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 83 E C 0.368 176.967 176.600 -0.002 0.000 0.998 83 E CA 0.694 57.055 56.400 -0.064 0.000 0.851 83 E CB 0.153 29.824 29.700 -0.048 0.000 0.795 83 E HN 0.541 nan 8.360 nan 0.000 0.492 84 H N -1.106 117.840 119.070 -0.206 0.000 3.003 84 H HA 0.077 4.633 4.556 -0.000 0.000 0.288 84 H C -1.646 173.524 175.328 -0.264 0.000 1.152 84 H CA -0.576 55.344 56.048 -0.213 0.000 1.625 84 H CB 0.182 29.865 29.762 -0.131 0.000 2.121 84 H HN -0.086 nan 8.280 nan 0.000 0.483 85 V N 1.779 121.310 119.914 -0.638 0.000 2.667 85 V HA 0.602 4.722 4.120 -0.000 0.000 0.308 85 V C -0.211 175.456 176.094 -0.712 0.000 1.048 85 V CA -0.779 61.162 62.300 -0.598 0.000 0.928 85 V CB 1.868 33.250 31.823 -0.736 0.000 1.004 85 V HN 0.630 nan 8.190 nan 0.000 0.444 86 D N 3.072 123.231 120.400 -0.402 0.000 2.193 86 D HA 0.585 5.225 4.640 -0.000 0.000 0.244 86 D C -0.963 175.090 176.300 -0.411 0.000 1.064 86 D CA 0.301 54.129 54.000 -0.286 0.000 0.845 86 D CB 1.403 42.245 40.800 0.070 0.000 1.148 86 D HN 0.573 nan 8.370 nan 0.000 0.464 87 F N 2.030 121.801 119.950 -0.297 0.000 2.402 87 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 87 F C -0.132 175.481 175.800 -0.312 0.000 1.123 87 F CA -1.155 56.724 58.000 -0.201 0.000 1.021 87 F CB 1.140 40.063 39.000 -0.128 0.000 1.160 87 F HN 0.223 nan 8.300 nan 0.000 0.451 88 F N 5.274 125.155 119.950 -0.114 0.000 2.375 88 F HA 0.416 4.943 4.527 -0.000 0.000 0.362 88 F C -0.344 175.429 175.800 -0.045 0.000 1.129 88 F CA -1.014 56.900 58.000 -0.145 0.000 1.154 88 F CB 0.689 39.675 39.000 -0.024 0.000 1.205 88 F HN 0.028 nan 8.300 nan 0.000 0.513 89 V N 7.593 127.631 119.914 0.207 0.000 2.397 89 V HA -0.053 4.067 4.120 -0.000 0.000 0.262 89 V C 0.235 176.211 176.094 -0.197 0.000 1.047 89 V CA -0.329 61.969 62.300 -0.003 0.000 1.003 89 V CB 0.200 32.060 31.823 0.062 0.000 1.037 89 V HN 0.483 nan 8.190 nan 0.000 0.480 90 L N 5.214 126.267 121.223 -0.283 0.000 2.513 90 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 90 L C 0.958 177.733 176.870 -0.159 0.000 1.187 90 L CA 1.195 55.839 54.840 -0.328 0.000 0.895 90 L CB 0.694 42.612 42.059 -0.234 0.000 1.147 90 L HN 0.724 nan 8.230 nan 0.000 0.483 91 S N 0.898 116.519 115.700 -0.131 0.000 3.641 91 S HA 0.243 4.713 4.470 -0.000 0.000 0.180 91 S C 0.324 174.909 174.600 -0.025 0.000 0.854 91 S CA 0.400 58.592 58.200 -0.014 0.000 1.343 91 S CB 0.340 63.600 63.200 0.099 0.000 0.685 91 S HN 0.891 nan 8.310 nan 0.000 0.724 92 D N -0.184 120.219 120.400 0.006 0.000 2.562 92 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 92 D C -0.353 175.950 176.300 0.006 0.000 1.347 92 D CA -0.268 53.731 54.000 -0.002 0.000 0.800 92 D CB -0.126 40.679 40.800 0.008 0.000 1.111 92 D HN 0.169 nan 8.370 nan 0.000 0.508 93 E N 1.062 121.268 120.200 0.010 0.000 2.392 93 E HA 0.148 4.498 4.350 -0.000 0.000 0.256 93 E C -1.743 174.859 176.600 0.003 0.000 1.145 93 E CA -1.880 54.534 56.400 0.023 0.000 0.929 93 E CB -0.097 29.630 29.700 0.044 0.000 0.998 93 E HN -0.027 nan 8.360 nan 0.000 0.442 94 P HA -0.031 nan 4.420 nan 0.000 0.250 94 P C -0.400 176.907 177.300 0.011 0.000 1.239 94 P CA 0.181 63.287 63.100 0.011 0.000 0.756 94 P CB -0.051 31.660 31.700 0.018 0.000 1.013 95 V N 0.354 120.272 119.914 0.007 0.000 3.319 95 V HA -0.262 3.858 4.120 -0.000 0.000 0.278 95 V C 0.958 177.073 176.094 0.036 0.000 1.349 95 V CA 0.711 63.018 62.300 0.012 0.000 1.385 95 V CB -1.250 30.502 31.823 -0.118 0.000 0.773 95 V HN 0.371 nan 8.190 nan 0.000 0.376 96 E N 5.972 126.218 120.200 0.077 0.000 2.349 96 E HA 0.688 5.038 4.350 -0.000 0.000 0.265 96 E C 0.128 176.738 176.600 0.017 0.000 1.064 96 E CA -0.422 55.994 56.400 0.028 0.000 0.886 96 E CB 0.941 30.645 29.700 0.008 0.000 1.036 96 E HN 0.743 nan 8.360 nan 0.000 0.413 97 M N 0.892 120.457 119.600 -0.058 0.000 3.855 97 M HA 0.350 4.830 4.480 -0.000 0.000 0.367 97 M C -1.770 174.423 176.300 -0.179 0.000 1.680 97 M CA -0.953 54.302 55.300 -0.076 0.000 0.869 97 M CB 1.241 33.870 32.600 0.050 0.000 2.350 97 M HN 0.315 nan 8.290 nan 0.000 0.481 98 Y N 0.918 121.291 120.300 0.123 0.000 2.345 98 Y HA 0.662 5.212 4.550 -0.000 0.000 0.331 98 Y C -0.799 175.250 175.900 0.248 0.000 0.959 98 Y CA -0.811 57.389 58.100 0.167 0.000 1.204 98 Y CB 1.902 40.465 38.460 0.172 0.000 1.135 98 Y HN 0.401 nan 8.280 nan 0.000 0.477 99 V N 6.950 127.032 119.914 0.280 0.000 2.427 99 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 99 V C -2.021 174.077 176.094 0.007 0.000 1.034 99 V CA -2.295 60.088 62.300 0.139 0.000 0.893 99 V CB 1.510 33.386 31.823 0.089 0.000 0.982 99 V HN 0.556 nan 8.190 nan 0.000 0.452 100 P HA 0.231 nan 4.420 nan 0.000 0.281 100 P C -0.979 176.254 177.300 -0.111 0.000 1.274 100 P CA -0.118 62.813 63.100 -0.280 0.000 0.794 100 P CB 0.429 31.949 31.700 -0.300 0.000 1.201 101 L N -1.069 120.038 121.223 -0.195 0.000 2.518 101 L HA 0.488 4.828 4.340 -0.000 0.000 0.257 101 L C -0.714 175.870 176.870 -0.478 0.000 0.980 101 L CA -0.150 54.518 54.840 -0.287 0.000 0.837 101 L CB 2.200 44.019 42.059 -0.401 0.000 1.410 101 L HN 0.214 nan 8.230 nan 0.000 0.410 102 R N 2.366 122.534 120.500 -0.553 0.000 2.569 102 R HA 0.489 4.829 4.340 -0.000 0.000 0.293 102 R C -1.782 174.319 176.300 -0.332 0.000 1.186 102 R CA -0.528 55.233 56.100 -0.565 0.000 0.956 102 R CB 1.206 31.050 30.300 -0.761 0.000 1.196 102 R HN 0.195 nan 8.270 nan 0.000 0.444 103 F N 1.739 121.610 119.950 -0.132 0.000 2.405 103 F HA 0.185 4.712 4.527 -0.000 0.000 0.355 103 F C 0.894 176.638 175.800 -0.092 0.000 1.121 103 F CA -1.475 56.470 58.000 -0.091 0.000 1.112 103 F CB 1.392 40.357 39.000 -0.058 0.000 1.126 103 F HN 0.106 nan 8.300 nan 0.000 0.481 104 V N 5.009 124.981 119.914 0.096 0.000 2.287 104 V HA 0.617 4.737 4.120 -0.000 0.000 0.246 104 V C 0.230 176.344 176.094 0.033 0.000 1.165 104 V CA 0.489 62.804 62.300 0.026 0.000 1.088 104 V CB -0.640 31.184 31.823 0.002 0.000 1.242 104 V HN 1.041 nan 8.190 nan 0.000 0.497 105 G N 3.938 112.760 108.800 0.036 0.000 3.367 105 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 105 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 105 G C -0.272 174.650 174.900 0.037 0.000 1.146 105 G CA -0.350 44.766 45.100 0.026 0.000 0.913 105 G HN 1.514 nan 8.290 nan 0.000 0.554 106 T N 1.388 115.961 114.554 0.031 0.000 2.649 106 T HA 0.506 4.856 4.350 -0.000 0.000 0.337 106 T C -1.269 173.437 174.700 0.010 0.000 1.070 106 T CA 0.082 62.201 62.100 0.032 0.000 1.052 106 T CB 0.687 69.570 68.868 0.024 0.000 0.994 106 T HN 0.715 nan 8.240 nan 0.000 0.544 107 P HA 0.264 nan 4.420 nan 0.000 0.272 107 P C -0.015 177.275 177.300 -0.016 0.000 1.223 107 P CA -0.489 62.599 63.100 -0.020 0.000 0.784 107 P CB 0.488 32.175 31.700 -0.020 0.000 0.923 108 A N 1.981 124.787 122.820 -0.024 0.000 2.150 108 A HA 0.304 4.624 4.320 -0.000 0.000 0.220 108 A C 1.115 178.690 177.584 -0.014 0.000 1.356 108 A CA 0.526 52.552 52.037 -0.019 0.000 1.145 108 A CB -1.587 17.399 19.000 -0.023 0.000 0.826 108 A HN 0.671 nan 8.150 nan 0.000 0.524 109 G N -1.174 107.620 108.800 -0.010 0.000 3.703 109 G HA2 0.440 4.400 3.960 -0.000 0.000 0.311 109 G HA3 0.440 4.400 3.960 -0.000 0.000 0.311 109 G C -0.738 174.161 174.900 -0.002 0.000 1.430 109 G CA 0.171 45.268 45.100 -0.006 0.000 0.785 109 G HN 0.724 nan 8.290 nan 0.000 0.491 110 V N 2.596 122.510 119.914 -0.001 0.000 2.965 110 V HA 0.484 4.604 4.120 -0.000 0.000 0.403 110 V C 0.712 176.807 176.094 0.002 0.000 1.393 110 V CA -0.251 62.050 62.300 0.002 0.000 1.554 110 V CB 0.364 32.190 31.823 0.004 0.000 1.360 110 V HN 0.582 nan 8.190 nan 0.000 0.657 111 R N 0.052 120.552 120.500 0.001 0.000 2.507 111 R HA 0.495 4.835 4.340 -0.000 0.000 0.230 111 R C 1.525 177.825 176.300 0.001 0.000 0.897 111 R CA 1.233 57.333 56.100 0.001 0.000 1.006 111 R CB 0.922 31.222 30.300 -0.001 0.000 1.341 111 R HN 0.552 nan 8.270 nan 0.000 0.604 112 A N 0.032 122.853 122.820 0.001 0.000 2.010 112 A HA 0.489 4.809 4.320 -0.000 0.000 0.210 112 A C 0.557 178.143 177.584 0.003 0.000 1.479 112 A CA 0.775 52.812 52.037 0.002 0.000 0.748 112 A CB 0.512 19.513 19.000 0.001 0.000 1.125 112 A HN 0.304 nan 8.150 nan 0.000 0.522 113 G N -1.731 107.071 108.800 0.003 0.000 1.788 113 G HA2 0.583 4.543 3.960 -0.000 0.000 0.267 113 G HA3 0.583 4.543 3.960 -0.000 0.000 0.267 113 G C -0.455 174.448 174.900 0.006 0.000 1.786 113 G CA 0.319 45.422 45.100 0.005 0.000 0.915 113 G HN 1.595 nan 8.290 nan 0.000 0.625 114 G N -0.598 108.206 108.800 0.007 0.000 2.318 114 G HA2 0.581 4.541 3.960 -0.000 0.000 0.306 114 G HA3 0.581 4.541 3.960 -0.000 0.000 0.306 114 G C -1.429 173.477 174.900 0.011 0.000 1.696 114 G CA -0.157 44.948 45.100 0.009 0.000 0.905 114 G HN 1.347 nan 8.290 nan 0.000 0.700 115 V N 2.837 122.760 119.914 0.015 0.000 2.407 115 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 115 V C 0.687 176.798 176.094 0.028 0.000 1.018 115 V CA -0.720 61.593 62.300 0.021 0.000 0.842 115 V CB 1.558 33.394 31.823 0.022 0.000 0.996 115 V HN 0.893 nan 8.190 nan 0.000 0.426 116 L N 5.315 126.556 121.223 0.030 0.000 2.694 116 L HA 0.075 4.415 4.340 -0.000 0.000 0.287 116 L C 1.053 177.962 176.870 0.065 0.000 1.249 116 L CA 0.736 55.599 54.840 0.039 0.000 1.177 116 L CB -0.381 41.697 42.059 0.032 0.000 1.435 116 L HN 0.722 nan 8.230 nan 0.000 0.440 117 Q N 2.621 122.456 119.800 0.058 0.000 2.475 117 Q HA -0.151 4.189 4.340 -0.000 0.000 0.375 117 Q C 0.663 176.721 176.000 0.097 0.000 1.282 117 Q CA 1.347 57.190 55.803 0.066 0.000 1.078 117 Q CB 0.385 29.158 28.738 0.059 0.000 1.227 117 Q HN 0.650 nan 8.270 nan 0.000 0.444 118 E N 2.330 122.579 120.200 0.083 0.000 2.511 118 E HA 0.149 4.499 4.350 -0.000 0.000 0.214 118 E C -0.342 176.314 176.600 0.094 0.000 1.062 118 E CA -0.129 56.326 56.400 0.092 0.000 1.213 118 E CB -0.121 29.611 29.700 0.053 0.000 1.214 118 E HN 0.456 nan 8.360 nan 0.000 0.441 119 I N 1.898 122.531 120.570 0.106 0.000 2.581 119 I HA -0.012 4.158 4.170 -0.000 0.000 0.285 119 I C 0.309 176.544 176.117 0.196 0.000 1.129 119 I CA 0.504 61.864 61.300 0.102 0.000 1.397 119 I CB -0.687 37.360 38.000 0.079 0.000 1.399 119 I HN 0.435 nan 8.210 nan 0.000 0.537 120 H N 4.118 123.211 119.070 0.039 0.000 3.012 120 H HA -0.126 4.430 4.556 -0.000 0.000 0.346 120 H C 0.981 176.329 175.328 0.034 0.000 1.292 120 H CA -0.384 55.690 56.048 0.043 0.000 1.211 120 H CB -0.261 29.551 29.762 0.083 0.000 1.537 120 H HN 0.631 nan 8.280 nan 0.000 0.446 121 R N 0.708 121.274 120.500 0.110 0.000 2.241 121 R HA -0.056 4.284 4.340 -0.000 0.000 0.224 121 R C 0.796 177.042 176.300 -0.089 0.000 1.101 121 R CA 1.776 57.862 56.100 -0.024 0.000 0.995 121 R CB 0.075 30.356 30.300 -0.032 0.000 0.870 121 R HN 0.604 nan 8.270 nan 0.000 0.463 122 D N -1.720 118.673 120.400 -0.012 0.000 2.898 122 D HA 0.499 5.139 4.640 -0.000 0.000 0.266 122 D C -0.685 175.564 176.300 -0.085 0.000 1.173 122 D CA -0.807 53.175 54.000 -0.029 0.000 1.078 122 D CB 1.103 41.947 40.800 0.073 0.000 1.326 122 D HN -0.071 nan 8.370 nan 0.000 0.622 123 I N -0.783 119.822 120.570 0.058 0.000 2.752 123 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 123 I C -1.837 174.397 176.117 0.196 0.000 1.507 123 I CA -1.129 60.181 61.300 0.016 0.000 1.038 123 I CB 1.616 39.541 38.000 -0.125 0.000 1.390 123 I HN 0.504 nan 8.210 nan 0.000 0.435 124 L N 7.899 129.249 121.223 0.213 0.000 2.513 124 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 124 L C 0.268 177.124 176.870 -0.022 0.000 1.187 124 L CA 0.827 55.626 54.840 -0.068 0.000 0.895 124 L CB 1.107 43.098 42.059 -0.113 0.000 1.147 124 L HN 0.516 nan 8.230 nan 0.000 0.483 125 V N 1.648 121.537 119.914 -0.042 0.000 4.590 125 V HA 0.563 4.683 4.120 -0.000 0.000 0.180 125 V C 0.418 176.502 176.094 -0.016 0.000 1.032 125 V CA 0.068 62.363 62.300 -0.008 0.000 1.463 125 V CB -0.477 31.353 31.823 0.012 0.000 2.093 125 V HN 0.828 nan 8.190 nan 0.000 0.413 126 K N -1.088 119.306 120.400 -0.010 0.000 1.960 126 K HA -0.004 4.316 4.320 -0.000 0.000 0.259 126 K C -0.610 175.992 176.600 0.003 0.000 1.181 126 K CA 0.498 56.784 56.287 -0.002 0.000 0.429 126 K CB -0.670 31.831 32.500 0.001 0.000 2.748 126 K HN 0.502 nan 8.250 nan 0.000 0.577 127 V N 0.081 119.997 119.914 0.002 0.000 2.801 127 V HA 0.568 4.688 4.120 -0.000 0.000 0.145 127 V C 0.127 176.216 176.094 -0.008 0.000 1.059 127 V CA 1.523 63.822 62.300 -0.002 0.000 1.425 127 V CB 1.275 33.097 31.823 -0.002 0.000 0.956 127 V HN 0.584 nan 8.190 nan 0.000 0.425 128 S N -2.176 113.513 115.700 -0.018 0.000 2.714 128 S HA 0.319 4.789 4.470 -0.000 0.000 0.297 128 S C -2.540 172.037 174.600 -0.039 0.000 0.993 128 S CA -0.039 58.143 58.200 -0.029 0.000 0.844 128 S CB 1.100 64.289 63.200 -0.020 0.000 1.043 128 S HN 0.349 nan 8.310 nan 0.000 0.457 129 P HA -0.162 nan 4.420 nan 0.000 0.221 129 P C 0.519 177.793 177.300 -0.045 0.000 1.153 129 P CA 1.528 64.591 63.100 -0.061 0.000 0.858 129 P CB 0.007 31.664 31.700 -0.072 0.000 0.783 130 R N -0.683 119.794 120.500 -0.038 0.000 2.356 130 R HA 0.149 4.489 4.340 -0.000 0.000 0.234 130 R C 0.215 176.493 176.300 -0.036 0.000 0.929 130 R CA 0.267 56.346 56.100 -0.036 0.000 1.084 130 R CB -0.746 29.535 30.300 -0.031 0.000 1.105 130 R HN 0.362 nan 8.270 nan 0.000 0.515 131 N N 0.014 118.693 118.700 -0.034 0.000 2.725 131 N HA 0.037 4.777 4.740 -0.000 0.000 0.225 131 N C -0.972 174.520 175.510 -0.030 0.000 1.465 131 N CA -0.208 52.820 53.050 -0.036 0.000 0.830 131 N CB -0.121 38.347 38.487 -0.032 0.000 1.460 131 N HN 0.034 nan 8.380 nan 0.000 0.538 132 I N 2.162 122.717 120.570 -0.025 0.000 2.276 132 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 132 I C -1.491 174.621 176.117 -0.009 0.000 1.109 132 I CA -1.433 59.867 61.300 0.000 0.000 1.229 132 I CB 0.371 38.387 38.000 0.026 0.000 1.452 132 I HN 0.003 nan 8.210 nan 0.000 0.497 133 P HA -0.123 nan 4.420 nan 0.000 0.271 133 P C 0.371 177.622 177.300 -0.082 0.000 1.228 133 P CA 0.170 63.207 63.100 -0.106 0.000 0.797 133 P CB 1.186 32.822 31.700 -0.108 0.000 0.914 134 E N -0.311 119.734 120.200 -0.259 0.000 2.447 134 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 134 E C -0.022 176.603 176.600 0.042 0.000 1.028 134 E CA 0.089 56.388 56.400 -0.169 0.000 0.876 134 E CB 0.141 29.622 29.700 -0.366 0.000 0.885 134 E HN 0.483 nan 8.360 nan 0.000 0.500 135 F N -2.575 117.380 119.950 0.007 0.000 3.749 135 F HA 0.305 4.832 4.527 -0.000 0.000 0.319 135 F C -1.466 174.318 175.800 -0.026 0.000 0.973 135 F CA -1.198 56.782 58.000 -0.032 0.000 0.800 135 F CB 0.566 39.529 39.000 -0.062 0.000 1.713 135 F HN -0.259 nan 8.300 nan 0.000 0.447 136 I N 1.143 121.996 120.570 0.472 0.000 2.857 136 I HA 0.152 4.322 4.170 -0.000 0.000 0.314 136 I C -0.550 175.732 176.117 0.276 0.000 1.527 136 I CA -0.370 61.104 61.300 0.290 0.000 0.786 136 I CB 0.865 38.943 38.000 0.130 0.000 2.127 136 I HN 0.741 nan 8.210 nan 0.000 0.596 137 E N 2.095 122.535 120.200 0.399 0.000 2.680 137 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 137 E C -0.686 175.991 176.600 0.129 0.000 1.018 137 E CA 0.131 56.575 56.400 0.073 0.000 0.991 137 E CB 0.691 30.416 29.700 0.041 0.000 1.006 137 E HN 0.189 nan 8.360 nan 0.000 0.464 138 V N -0.545 119.463 119.914 0.157 0.000 3.253 138 V HA 0.400 4.520 4.120 -0.000 0.000 0.300 138 V C -1.396 174.815 176.094 0.196 0.000 1.398 138 V CA -0.878 61.547 62.300 0.208 0.000 1.067 138 V CB 1.983 33.994 31.823 0.312 0.000 1.102 138 V HN 0.925 nan 8.190 nan 0.000 0.455 139 D N -0.003 120.442 120.400 0.075 0.000 2.342 139 D HA 0.654 5.294 4.640 -0.000 0.000 0.243 139 D C -0.688 175.547 176.300 -0.108 0.000 1.019 139 D CA -1.070 52.937 54.000 0.011 0.000 0.864 139 D CB 2.293 43.093 40.800 -0.000 0.000 1.315 139 D HN 0.803 nan 8.370 nan 0.000 0.468 140 V N 1.251 121.097 119.914 -0.112 0.000 2.670 140 V HA 0.280 4.400 4.120 -0.000 0.000 0.258 140 V C -0.192 175.844 176.094 -0.095 0.000 0.906 140 V CA 0.005 62.196 62.300 -0.182 0.000 0.887 140 V CB 0.623 32.233 31.823 -0.355 0.000 1.059 140 V HN 0.731 nan 8.190 nan 0.000 0.484 141 S N 2.277 117.935 115.700 -0.070 0.000 2.575 141 S HA 0.515 4.985 4.470 -0.000 0.000 0.237 141 S C 0.782 175.354 174.600 -0.046 0.000 0.975 141 S CA 0.208 58.381 58.200 -0.045 0.000 0.960 141 S CB 0.847 64.029 63.200 -0.030 0.000 0.822 141 S HN 1.481 nan 8.310 nan 0.000 0.472 142 G N 1.583 110.345 108.800 -0.063 0.000 4.132 142 G HA2 0.487 4.447 3.960 -0.000 0.000 0.269 142 G HA3 0.487 4.447 3.960 -0.000 0.000 0.269 142 G C -1.265 173.595 174.900 -0.068 0.000 2.594 142 G CA -0.368 44.699 45.100 -0.055 0.000 0.600 142 G HN 0.209 nan 8.290 nan 0.000 0.341 143 L N 1.413 122.594 121.223 -0.069 0.000 2.611 143 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 143 L C -0.755 176.086 176.870 -0.048 0.000 0.969 143 L CA -0.540 54.257 54.840 -0.072 0.000 0.894 143 L CB 1.366 43.358 42.059 -0.112 0.000 1.229 143 L HN 0.369 nan 8.230 nan 0.000 0.416 144 E N 1.655 121.835 120.200 -0.034 0.000 2.475 144 E HA 0.461 4.811 4.350 -0.000 0.000 0.221 144 E C 0.191 176.783 176.600 -0.012 0.000 0.793 144 E CA -0.819 55.569 56.400 -0.020 0.000 0.922 144 E CB 1.590 31.280 29.700 -0.016 0.000 1.778 144 E HN 0.506 nan 8.360 nan 0.000 0.392 145 I N 0.352 120.918 120.570 -0.006 0.000 3.795 145 I HA 0.017 4.187 4.170 -0.000 0.000 0.321 145 I C 0.763 176.879 176.117 -0.001 0.000 1.152 145 I CA 1.198 62.497 61.300 -0.001 0.000 2.193 145 I CB -1.470 36.530 38.000 -0.000 0.000 1.748 145 I HN 0.626 nan 8.210 nan 0.000 1.062 146 G N 4.066 112.866 108.800 0.001 0.000 3.435 146 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 146 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 146 G C -0.069 174.831 174.900 0.000 0.000 1.497 146 G CA -0.180 44.922 45.100 0.004 0.000 1.043 146 G HN 0.532 nan 8.290 nan 0.000 0.466 147 D N 3.144 123.536 120.400 -0.013 0.000 2.398 147 D HA 0.442 5.082 4.640 -0.000 0.000 0.250 147 D C 1.508 177.784 176.300 -0.041 0.000 1.287 147 D CA 0.906 54.889 54.000 -0.029 0.000 0.992 147 D CB 0.885 41.662 40.800 -0.038 0.000 1.071 147 D HN 0.568 nan 8.370 nan 0.000 0.514 148 S N 2.204 117.885 115.700 -0.032 0.000 2.329 148 S HA 0.338 4.808 4.470 -0.000 0.000 0.234 148 S C 0.718 175.253 174.600 -0.108 0.000 1.288 148 S CA -0.318 57.862 58.200 -0.033 0.000 0.988 148 S CB 0.602 63.828 63.200 0.043 0.000 0.924 148 S HN 0.435 nan 8.310 nan 0.000 0.479 149 L N -0.868 120.276 121.223 -0.131 0.000 2.345 149 L HA 0.297 4.637 4.340 -0.000 0.000 0.281 149 L C -0.131 176.663 176.870 -0.126 0.000 1.313 149 L CA -0.427 54.292 54.840 -0.203 0.000 0.624 149 L CB -2.377 39.549 42.059 -0.222 0.000 0.913 149 L HN 1.015 nan 8.230 nan 0.000 0.522 150 H N 1.608 120.690 119.070 0.021 0.000 2.501 150 H HA 0.619 5.175 4.556 -0.000 0.000 0.317 150 H C 1.408 176.775 175.328 0.064 0.000 1.057 150 H CA 0.804 56.889 56.048 0.061 0.000 1.371 150 H CB -0.925 28.876 29.762 0.065 0.000 1.501 150 H HN 0.545 nan 8.280 nan 0.000 0.620 151 A N 0.578 123.707 122.820 0.515 0.000 2.688 151 A HA -0.050 4.270 4.320 -0.000 0.000 0.230 151 A C 0.854 178.510 177.584 0.119 0.000 1.171 151 A CA 0.753 52.983 52.037 0.322 0.000 0.913 151 A CB -0.626 18.575 19.000 0.335 0.000 1.033 151 A HN 0.758 nan 8.150 nan 0.000 0.514 152 S N 0.041 115.802 115.700 0.102 0.000 2.528 152 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 152 S C -0.012 174.613 174.600 0.042 0.000 1.297 152 S CA 0.064 58.303 58.200 0.065 0.000 1.052 152 S CB -0.024 63.212 63.200 0.061 0.000 0.917 152 S HN 0.561 nan 8.310 nan 0.000 0.492 153 D N 3.183 123.601 120.400 0.031 0.000 2.475 153 D HA 0.116 4.756 4.640 -0.000 0.000 0.306 153 D C 0.267 176.582 176.300 0.026 0.000 1.304 153 D CA -0.187 53.824 54.000 0.017 0.000 0.862 153 D CB -0.197 40.598 40.800 -0.007 0.000 1.306 153 D HN 0.402 nan 8.370 nan 0.000 0.494 154 L N 1.308 122.556 121.223 0.042 0.000 2.498 154 L HA -0.033 4.307 4.340 -0.000 0.000 0.293 154 L C 1.237 178.135 176.870 0.046 0.000 1.271 154 L CA 0.660 55.533 54.840 0.055 0.000 0.831 154 L CB 0.518 42.616 42.059 0.066 0.000 1.091 154 L HN -0.196 nan 8.230 nan 0.000 0.535 155 K N 2.409 122.843 120.400 0.055 0.000 2.997 155 K HA 0.196 4.516 4.320 -0.000 0.000 0.249 155 K C -0.748 175.878 176.600 0.044 0.000 1.284 155 K CA -0.719 55.596 56.287 0.046 0.000 1.245 155 K CB -0.186 32.346 32.500 0.053 0.000 1.670 155 K HN 0.286 nan 8.250 nan 0.000 0.385 156 L N 4.141 125.387 121.223 0.038 0.000 2.825 156 L HA -0.036 4.304 4.340 -0.000 0.000 0.278 156 L C -1.610 175.272 176.870 0.019 0.000 1.125 156 L CA -0.315 54.543 54.840 0.030 0.000 1.023 156 L CB -0.874 41.200 42.059 0.026 0.000 1.377 156 L HN 0.412 nan 8.230 nan 0.000 0.471 157 P HA 0.059 nan 4.420 nan 0.000 0.272 157 P C -2.481 174.815 177.300 -0.006 0.000 1.243 157 P CA -1.142 61.956 63.100 -0.002 0.000 0.803 157 P CB -0.383 31.305 31.700 -0.020 0.000 0.974 158 P HA 0.054 nan 4.420 nan 0.000 0.261 158 P C 0.887 178.180 177.300 -0.012 0.000 1.183 158 P CA 1.584 64.677 63.100 -0.012 0.000 0.761 158 P CB -0.431 31.259 31.700 -0.016 0.000 0.785 159 G N 1.725 110.521 108.800 -0.007 0.000 2.160 159 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.251 159 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.251 159 G C -0.083 174.815 174.900 -0.003 0.000 1.008 159 G CA -0.232 44.864 45.100 -0.006 0.000 0.724 159 G HN 0.513 nan 8.290 nan 0.000 0.514 160 V N 0.533 120.447 119.914 0.000 0.000 2.326 160 V HA 0.574 4.694 4.120 -0.000 0.000 0.281 160 V C 0.199 176.299 176.094 0.010 0.000 1.015 160 V CA -0.575 61.728 62.300 0.005 0.000 0.823 160 V CB 1.645 33.472 31.823 0.007 0.000 1.009 160 V HN 0.445 nan 8.190 nan 0.000 0.436 161 E N 3.730 123.936 120.200 0.010 0.000 2.207 161 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 161 E C -1.094 175.515 176.600 0.015 0.000 0.927 161 E CA -0.920 55.488 56.400 0.013 0.000 0.799 161 E CB 1.605 31.311 29.700 0.011 0.000 1.172 161 E HN 0.485 nan 8.360 nan 0.000 0.404 162 L N 2.348 123.583 121.223 0.020 0.000 2.461 162 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 162 L C 0.477 177.361 176.870 0.023 0.000 1.197 162 L CA 0.581 55.436 54.840 0.025 0.000 0.836 162 L CB 0.848 42.926 42.059 0.031 0.000 1.105 162 L HN 0.658 nan 8.230 nan 0.000 0.477 163 A N 2.364 125.201 122.820 0.028 0.000 2.897 163 A HA 0.648 4.968 4.320 -0.000 0.000 0.230 163 A C -0.165 177.449 177.584 0.050 0.000 0.896 163 A CA -0.204 51.848 52.037 0.025 0.000 1.114 163 A CB -0.008 18.991 19.000 -0.001 0.000 1.230 163 A HN 0.433 nan 8.150 nan 0.000 0.481 164 V N -1.559 118.394 119.914 0.064 0.000 5.838 164 V HA 0.411 4.531 4.120 -0.000 0.000 0.296 164 V C 1.713 177.852 176.094 0.075 0.000 1.592 164 V CA 0.406 62.761 62.300 0.092 0.000 0.723 164 V CB 0.629 32.526 31.823 0.124 0.000 1.408 164 V HN 0.244 nan 8.190 nan 0.000 0.418 165 S N 0.396 116.146 115.700 0.083 0.000 2.311 165 S HA 0.126 4.596 4.470 -0.000 0.000 0.209 165 S C -1.702 172.933 174.600 0.058 0.000 1.029 165 S CA 0.831 59.070 58.200 0.065 0.000 0.968 165 S CB -1.079 62.159 63.200 0.064 0.000 0.946 165 S HN 0.687 nan 8.310 nan 0.000 0.450 166 P HA 0.376 nan 4.420 nan 0.000 0.280 166 P C -0.023 177.351 177.300 0.123 0.000 1.300 166 P CA 0.231 63.387 63.100 0.092 0.000 0.785 166 P CB 0.726 32.474 31.700 0.080 0.000 0.874 167 E N 0.891 121.177 120.200 0.143 0.000 2.209 167 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 167 E C -0.279 176.360 176.600 0.064 0.000 0.979 167 E CA 0.076 56.547 56.400 0.118 0.000 1.419 167 E CB 0.319 30.007 29.700 -0.021 0.000 3.128 167 E HN 0.306 nan 8.360 nan 0.000 0.975 168 E N 2.438 122.721 120.200 0.139 0.000 2.568 168 E HA -0.009 4.341 4.350 -0.000 0.000 0.262 168 E C -0.227 176.541 176.600 0.280 0.000 0.961 168 E CA 0.558 57.076 56.400 0.197 0.000 0.945 168 E CB 0.692 30.595 29.700 0.338 0.000 0.924 168 E HN 0.230 nan 8.360 nan 0.000 0.467 169 T N 0.986 115.683 114.554 0.239 0.000 2.899 169 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 169 T C 1.290 176.170 174.700 0.299 0.000 1.033 169 T CA -0.112 62.149 62.100 0.270 0.000 1.084 169 T CB 0.426 69.390 68.868 0.161 0.000 0.979 169 T HN 0.550 nan 8.240 nan 0.000 0.532 170 I N -1.934 118.790 120.570 0.256 0.000 4.922 170 I HA 0.634 4.804 4.170 -0.000 0.000 0.331 170 I C 0.673 176.951 176.117 0.268 0.000 1.260 170 I CA -0.657 60.811 61.300 0.279 0.000 1.366 170 I CB 0.401 38.587 38.000 0.310 0.000 1.386 170 I HN 0.744 nan 8.210 nan 0.000 0.483 171 A N 2.093 125.027 122.820 0.190 0.000 3.024 171 A HA 0.729 5.049 4.320 -0.000 0.000 0.251 171 A C -0.236 177.385 177.584 0.062 0.000 1.267 171 A CA 0.121 52.251 52.037 0.155 0.000 1.050 171 A CB -0.583 18.579 19.000 0.269 0.000 1.400 171 A HN 0.402 nan 8.150 nan 0.000 0.756 172 A N 1.085 123.944 122.820 0.065 0.000 2.343 172 A HA 0.551 4.871 4.320 -0.000 0.000 0.305 172 A C 0.470 178.073 177.584 0.031 0.000 1.308 172 A CA -0.221 51.839 52.037 0.039 0.000 0.949 172 A CB -0.298 18.738 19.000 0.059 0.000 1.148 172 A HN 1.441 nan 8.150 nan 0.000 0.545 173 V N 4.562 124.485 119.914 0.014 0.000 2.484 173 V HA 0.051 4.171 4.120 -0.000 0.000 0.276 173 V C 0.931 177.034 176.094 0.015 0.000 0.976 173 V CA 0.313 62.622 62.300 0.014 0.000 1.141 173 V CB -1.375 30.449 31.823 0.002 0.000 0.975 173 V HN 0.694 nan 8.190 nan 0.000 0.466 174 V N 4.219 124.145 119.914 0.020 0.000 3.170 174 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 174 V C -1.615 174.487 176.094 0.014 0.000 1.071 174 V CA -2.158 60.153 62.300 0.019 0.000 1.063 174 V CB 0.741 32.577 31.823 0.022 0.000 1.123 174 V HN 0.683 nan 8.190 nan 0.000 0.464 175 P HA 0.289 nan 4.420 nan 0.000 0.267 175 P C -2.288 175.018 177.300 0.009 0.000 1.205 175 P CA -0.477 62.629 63.100 0.010 0.000 0.765 175 P CB 0.083 31.788 31.700 0.009 0.000 0.828 176 P HA 0.272 nan 4.420 nan 0.000 0.307 176 P C 0.133 177.437 177.300 0.007 0.000 1.306 176 P CA 0.057 63.162 63.100 0.008 0.000 0.742 176 P CB 1.623 33.327 31.700 0.007 0.000 1.349 177 E N -1.423 118.781 120.200 0.006 0.000 3.459 177 E HA 0.357 4.707 4.350 -0.000 0.000 0.235 177 E C -0.134 176.469 176.600 0.005 0.000 1.213 177 E CA 0.264 56.667 56.400 0.006 0.000 1.399 177 E CB -0.013 29.690 29.700 0.006 0.000 2.801 177 E HN 0.694 nan 8.360 nan 0.000 0.781 178 D N 0.000 120.403 120.400 0.005 0.000 6.856 178 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 178 D CA 0.000 nan 54.000 nan 0.000 0.868 178 D CB 0.000 nan 40.800 nan 0.000 0.688 178 D HN 0.000 nan 8.370 nan 0.000 0.683