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 1foe_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVL 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 Q N 2.200 121.997 119.800 -0.006 0.000 2.311 2 Q HA 0.595 4.936 4.340 0.000 0.000 0.272 2 Q C -1.087 174.906 176.000 -0.011 0.000 1.012 2 Q CA 0.246 56.044 55.803 -0.008 0.000 0.891 2 Q CB 1.105 29.840 28.738 -0.006 0.000 1.201 2 Q HN 0.627 nan 8.270 nan 0.000 0.391 3 A N 4.984 127.793 122.820 -0.019 0.000 2.325 3 A HA 0.683 5.003 4.320 0.000 0.000 0.333 3 A C -1.013 176.547 177.584 -0.040 0.000 1.155 3 A CA -0.692 51.329 52.037 -0.027 0.000 0.814 3 A CB 0.996 19.977 19.000 -0.031 0.000 1.206 3 A HN 0.707 nan 8.150 nan 0.000 0.482 4 I N 1.447 121.990 120.570 -0.045 0.000 2.498 4 I HA 0.413 4.583 4.170 0.000 0.000 0.290 4 I C -0.388 175.667 176.117 -0.103 0.000 1.032 4 I CA -0.653 60.609 61.300 -0.064 0.000 1.073 4 I CB 1.937 39.920 38.000 -0.028 0.000 1.251 4 I HN 0.781 nan 8.210 nan 0.000 0.426 5 K N 5.495 125.781 120.400 -0.190 0.000 2.307 5 K HA 0.465 4.785 4.320 0.000 0.000 0.263 5 K C -1.353 175.052 176.600 -0.324 0.000 0.973 5 K CA -0.252 55.842 56.287 -0.322 0.000 0.846 5 K CB 1.376 33.642 32.500 -0.390 0.000 1.100 5 K HN 0.630 nan 8.250 nan 0.000 0.438 6 C N 5.201 124.362 119.300 -0.232 0.000 2.322 6 C HA 0.745 5.205 4.460 0.000 0.000 0.324 6 C C -0.942 173.975 174.990 -0.122 0.000 1.284 6 C CA -0.490 58.429 59.018 -0.164 0.000 1.606 6 C CB 0.165 27.921 27.740 0.027 0.000 2.251 6 C HN 0.635 nan 8.230 nan 0.000 0.502 7 V N 7.361 127.158 119.914 -0.195 0.000 2.384 7 V HA 0.378 4.498 4.120 0.000 0.000 0.287 7 V C -0.067 176.108 176.094 0.136 0.000 1.020 7 V CA -0.419 61.903 62.300 0.036 0.000 0.850 7 V CB 1.537 33.396 31.823 0.060 0.000 0.987 7 V HN 0.734 nan 8.190 nan 0.000 0.436 8 V N 6.550 126.567 119.914 0.172 0.000 2.406 8 V HA 0.525 4.645 4.120 0.000 0.000 0.272 8 V C 0.243 176.373 176.094 0.059 0.000 1.043 8 V CA -0.198 62.158 62.300 0.093 0.000 0.915 8 V CB 1.255 33.115 31.823 0.061 0.000 0.988 8 V HN 0.756 nan 8.190 nan 0.000 0.466 9 V N 2.195 122.079 119.914 -0.050 0.000 3.181 9 V HA 1.162 5.282 4.120 0.000 0.000 0.314 9 V C 0.071 175.753 176.094 -0.688 0.000 1.173 9 V CA -0.119 62.000 62.300 -0.302 0.000 1.052 9 V CB 1.622 33.295 31.823 -0.251 0.000 1.123 9 V HN 1.697 nan 8.190 nan 0.000 0.454 10 G N 0.334 108.203 108.800 -1.552 0.000 2.428 10 G HA2 0.173 4.133 3.960 0.000 0.000 0.681 10 G HA3 0.173 4.133 3.960 0.000 0.000 0.681 10 G C -1.180 173.384 174.900 -0.560 0.000 1.340 10 G CA -0.386 43.744 45.100 -1.617 0.000 0.915 10 G HN 1.176 nan 8.290 nan 0.000 0.645 11 D N -0.228 120.289 120.400 0.196 0.000 2.694 11 D HA 0.373 5.013 4.640 0.000 0.000 0.223 11 D C 1.331 177.728 176.300 0.161 0.000 1.158 11 D CA 1.743 55.968 54.000 0.375 0.000 0.859 11 D CB 0.414 41.417 40.800 0.339 0.000 1.210 11 D HN 0.909 nan 8.370 nan 0.000 0.506 12 G N -0.300 108.598 108.800 0.164 0.000 2.507 12 G HA2 0.460 4.420 3.960 0.000 0.000 0.271 12 G HA3 0.460 4.420 3.960 0.000 0.000 0.271 12 G C 0.266 175.217 174.900 0.085 0.000 1.189 12 G CA 0.008 45.168 45.100 0.100 0.000 0.859 12 G HN 1.045 nan 8.290 nan 0.000 0.542 13 A N 0.143 122.998 122.820 0.059 0.000 3.009 13 A HA -0.128 4.192 4.320 0.000 0.000 0.264 13 A C 1.127 178.745 177.584 0.057 0.000 1.408 13 A CA 0.856 52.925 52.037 0.053 0.000 0.789 13 A CB -1.718 17.318 19.000 0.060 0.000 1.040 13 A HN 1.331 nan 8.150 nan 0.000 0.576 14 V N -1.901 118.039 119.914 0.044 0.000 3.635 14 V HA 0.509 4.629 4.120 0.000 0.000 0.266 14 V C 2.042 178.137 176.094 0.002 0.000 1.316 14 V CA 1.500 63.823 62.300 0.038 0.000 1.060 14 V CB 0.642 32.491 31.823 0.044 0.000 0.820 14 V HN 2.276 nan 8.190 nan 0.000 0.447 15 G N 0.235 109.033 108.800 -0.003 0.000 2.229 15 G HA2 -0.214 3.746 3.960 0.000 0.000 0.189 15 G HA3 -0.214 3.746 3.960 0.000 0.000 0.189 15 G C 0.887 175.764 174.900 -0.039 0.000 1.000 15 G CA 0.375 45.467 45.100 -0.013 0.000 0.663 15 G HN 0.353 nan 8.290 nan 0.000 0.493 16 K N 0.140 120.511 120.400 -0.049 0.000 2.030 16 K HA -0.200 4.120 4.320 0.000 0.000 0.222 16 K C 2.497 179.034 176.600 -0.105 0.000 1.056 16 K CA 2.335 58.581 56.287 -0.068 0.000 0.957 16 K CB -0.631 31.836 32.500 -0.055 0.000 0.727 16 K HN 0.379 nan 8.250 nan 0.000 0.452 17 T N 0.960 115.462 114.554 -0.086 0.000 2.708 17 T HA -0.214 4.136 4.350 0.000 0.000 0.266 17 T C 2.135 176.732 174.700 -0.171 0.000 1.037 17 T CA 1.406 63.430 62.100 -0.126 0.000 1.146 17 T CB -0.626 68.219 68.868 -0.039 0.000 0.865 17 T HN 0.407 nan 8.240 nan 0.000 0.435 18 C N 1.224 120.456 119.300 -0.113 0.000 2.413 18 C HA 0.004 4.464 4.460 0.000 0.000 0.277 18 C C 2.615 177.553 174.990 -0.087 0.000 1.228 18 C CA 0.753 59.705 59.018 -0.110 0.000 1.731 18 C CB -1.522 26.190 27.740 -0.046 0.000 2.042 18 C HN 0.641 nan 8.230 nan 0.000 0.468 19 L N 0.429 121.621 121.223 -0.051 0.000 1.978 19 L HA -0.220 4.120 4.340 0.000 0.000 0.218 19 L C 2.495 179.339 176.870 -0.044 0.000 1.075 19 L CA 2.274 57.107 54.840 -0.012 0.000 0.767 19 L CB -0.572 41.473 42.059 -0.022 0.000 0.890 19 L HN 0.446 nan 8.230 nan 0.000 0.434 20 L N -0.392 120.704 121.223 -0.211 0.000 2.083 20 L HA -0.261 4.079 4.340 0.000 0.000 0.209 20 L C 2.484 179.055 176.870 -0.498 0.000 1.083 20 L CA 1.397 55.953 54.840 -0.473 0.000 0.752 20 L CB -0.376 41.021 42.059 -1.103 0.000 0.899 20 L HN 0.367 nan 8.230 nan 0.000 0.433 21 I N -1.450 118.903 120.570 -0.362 0.000 2.193 21 I HA -0.279 3.891 4.170 0.000 0.000 0.240 21 I C 2.810 178.862 176.117 -0.107 0.000 1.084 21 I CA 1.187 62.397 61.300 -0.151 0.000 1.365 21 I CB -0.378 37.568 38.000 -0.090 0.000 1.064 21 I HN 0.188 nan 8.210 nan 0.000 0.410 22 S N 0.313 115.974 115.700 -0.065 0.000 2.368 22 S HA -0.303 4.167 4.470 0.000 0.000 0.226 22 S C 2.110 176.719 174.600 0.016 0.000 1.044 22 S CA 1.977 60.186 58.200 0.016 0.000 1.062 22 S CB -0.511 62.759 63.200 0.117 0.000 0.931 22 S HN 0.454 nan 8.310 nan 0.000 0.440 23 Y N 2.453 122.685 120.300 -0.113 0.000 2.034 23 Y HA -0.176 4.374 4.550 0.000 0.000 0.269 23 Y C 2.900 178.656 175.900 -0.241 0.000 1.125 23 Y CA 2.798 60.802 58.100 -0.161 0.000 1.097 23 Y CB -1.494 36.812 38.460 -0.258 0.000 0.978 23 Y HN 0.448 nan 8.280 nan 0.000 0.480 24 T N -3.558 110.602 114.554 -0.656 0.000 2.918 24 T HA -0.199 4.151 4.350 0.000 0.000 0.271 24 T C 1.727 176.188 174.700 -0.399 0.000 1.104 24 T CA 1.851 63.462 62.100 -0.816 0.000 1.114 24 T CB -0.925 67.316 68.868 -1.045 0.000 0.855 24 T HN 0.462 nan 8.240 nan 0.000 0.518 25 T N 0.683 115.092 114.554 -0.241 0.000 3.023 25 T HA 0.167 4.517 4.350 0.000 0.000 0.253 25 T C 0.451 175.094 174.700 -0.095 0.000 1.038 25 T CA -0.022 62.006 62.100 -0.120 0.000 0.962 25 T CB -0.527 68.303 68.868 -0.064 0.000 1.018 25 T HN 0.475 nan 8.240 nan 0.000 0.521 26 N N 1.321 119.948 118.700 -0.121 0.000 2.735 26 N HA -0.147 4.593 4.740 0.000 0.000 0.248 26 N C -0.431 175.075 175.510 -0.005 0.000 1.083 26 N CA 0.939 53.952 53.050 -0.062 0.000 0.703 26 N CB -1.515 36.932 38.487 -0.067 0.000 1.005 26 N HN 0.653 nan 8.380 nan 0.000 0.550 27 A N -0.090 122.738 122.820 0.014 0.000 2.530 27 A HA 0.457 4.777 4.320 0.000 0.000 0.297 27 A C -0.485 177.152 177.584 0.088 0.000 1.059 27 A CA -0.773 51.297 52.037 0.056 0.000 0.782 27 A CB 0.520 19.538 19.000 0.030 0.000 1.301 27 A HN 0.147 nan 8.150 nan 0.000 0.394 28 F N 5.740 125.684 119.950 -0.009 0.000 2.607 28 F HA 0.327 4.854 4.527 0.000 0.000 0.374 28 F C -0.518 175.278 175.800 -0.008 0.000 1.104 28 F CA -0.646 57.347 58.000 -0.011 0.000 1.296 28 F CB 0.723 39.719 39.000 -0.007 0.000 1.085 28 F HN 0.535 nan 8.300 nan 0.000 0.584 29 P HA 0.017 nan 4.420 nan 0.000 0.216 29 P C 0.716 177.763 177.300 -0.422 0.000 1.153 29 P CA 1.932 64.712 63.100 -0.535 0.000 0.858 29 P CB -0.117 31.227 31.700 -0.593 0.000 0.789 30 G N -0.054 108.329 108.800 -0.696 0.000 2.460 30 G HA2 -0.196 3.764 3.960 0.000 0.000 0.207 30 G HA3 -0.196 3.764 3.960 0.000 0.000 0.207 30 G C 0.661 175.588 174.900 0.046 0.000 1.170 30 G CA 0.187 45.273 45.100 -0.024 0.000 1.151 30 G HN 0.208 nan 8.290 nan 0.000 0.575 31 E N -0.746 119.512 120.200 0.097 0.000 2.107 31 E HA 0.029 4.379 4.350 0.000 0.000 0.191 31 E C 0.490 177.154 176.600 0.107 0.000 0.982 31 E CA 0.961 57.429 56.400 0.114 0.000 0.809 31 E CB 0.197 29.965 29.700 0.112 0.000 0.756 31 E HN 0.340 nan 8.360 nan 0.000 0.459 32 Y N 1.277 121.552 120.300 -0.040 0.000 2.434 32 Y HA 0.294 4.844 4.550 0.000 0.000 0.341 32 Y C -0.662 175.177 175.900 -0.101 0.000 0.965 32 Y CA -0.839 57.232 58.100 -0.049 0.000 1.205 32 Y CB 0.250 38.691 38.460 -0.033 0.000 1.121 32 Y HN -0.169 nan 8.280 nan 0.000 0.507 33 I N 9.671 129.865 120.570 -0.627 0.000 2.291 33 I HA 0.267 4.437 4.170 0.000 0.000 0.290 33 I C -2.000 173.668 176.117 -0.748 0.000 1.050 33 I CA -1.957 59.000 61.300 -0.572 0.000 1.245 33 I CB 0.730 38.521 38.000 -0.348 0.000 1.405 33 I HN 0.521 nan 8.210 nan 0.000 0.478 34 P HA -0.002 nan 4.420 nan 0.000 0.267 34 P C 0.559 177.734 177.300 -0.208 0.000 1.195 34 P CA 0.259 63.130 63.100 -0.381 0.000 0.773 34 P CB 0.652 32.281 31.700 -0.119 0.000 0.837 35 T N -0.119 114.381 114.554 -0.091 0.000 3.031 35 T HA 0.082 4.432 4.350 0.000 0.000 0.254 35 T C 0.646 175.367 174.700 0.035 0.000 1.060 35 T CA 0.447 62.535 62.100 -0.020 0.000 1.135 35 T CB 0.220 69.100 68.868 0.020 0.000 0.896 35 T HN 0.101 nan 8.240 nan 0.000 0.472 36 V N 2.260 122.205 119.914 0.053 0.000 2.472 36 V HA 0.523 4.643 4.120 0.000 0.000 0.290 36 V C -1.038 175.140 176.094 0.140 0.000 1.037 36 V CA -0.952 61.396 62.300 0.080 0.000 0.908 36 V CB 1.382 33.232 31.823 0.045 0.000 0.985 36 V HN 0.345 nan 8.190 nan 0.000 0.454 37 F N 4.191 124.139 119.950 -0.003 0.000 2.646 37 F HA 0.477 5.004 4.527 0.000 0.000 0.364 37 F C 0.197 176.009 175.800 0.020 0.000 1.137 37 F CA -0.961 57.043 58.000 0.006 0.000 1.085 37 F CB 0.629 39.636 39.000 0.013 0.000 1.331 37 F HN 0.543 nan 8.300 nan 0.000 0.472 38 D N 3.547 123.667 120.400 -0.466 0.000 2.378 38 D HA -0.037 4.603 4.640 0.000 0.000 0.238 38 D C -0.065 175.896 176.300 -0.566 0.000 1.180 38 D CA 0.312 54.075 54.000 -0.395 0.000 0.895 38 D CB 0.667 41.310 40.800 -0.261 0.000 1.192 38 D HN 0.430 nan 8.370 nan 0.000 0.438 39 N N 0.961 119.485 118.700 -0.294 0.000 2.411 39 N HA -0.077 4.663 4.740 0.000 0.000 0.265 39 N C -0.433 175.055 175.510 -0.037 0.000 1.266 39 N CA 0.391 53.374 53.050 -0.112 0.000 0.889 39 N CB 0.041 38.456 38.487 -0.121 0.000 1.069 39 N HN 0.381 nan 8.380 nan 0.000 0.476 40 Y N 1.198 121.466 120.300 -0.052 0.000 2.352 40 Y HA 0.402 4.952 4.550 0.000 0.000 0.326 40 Y C -0.047 175.913 175.900 0.101 0.000 1.166 40 Y CA -0.496 57.601 58.100 -0.005 0.000 1.182 40 Y CB 1.263 39.811 38.460 0.147 0.000 1.216 40 Y HN 0.391 nan 8.280 nan 0.000 0.474 41 S N 3.704 118.994 115.700 -0.684 0.000 2.603 41 S HA 0.866 5.336 4.470 0.000 0.000 0.274 41 S C -1.777 172.410 174.600 -0.688 0.000 1.168 41 S CA -0.030 57.886 58.200 -0.474 0.000 0.963 41 S CB 0.392 63.480 63.200 -0.187 0.000 1.078 41 S HN 1.181 nan 8.310 nan 0.000 0.477 42 A N 3.965 126.524 122.820 -0.435 0.000 2.574 42 A HA 0.716 5.036 4.320 0.000 0.000 0.297 42 A C -1.269 176.268 177.584 -0.079 0.000 1.062 42 A CA -0.918 50.959 52.037 -0.265 0.000 0.686 42 A CB 1.107 19.970 19.000 -0.229 0.000 1.285 42 A HN 0.695 nan 8.150 nan 0.000 0.403 43 N N 0.278 118.948 118.700 -0.050 0.000 2.497 43 N HA 0.463 5.203 4.740 0.000 0.000 0.268 43 N C -0.847 174.676 175.510 0.021 0.000 1.171 43 N CA 0.193 53.236 53.050 -0.012 0.000 0.948 43 N CB 1.484 39.962 38.487 -0.014 0.000 1.069 43 N HN 0.399 nan 8.380 nan 0.000 0.460 44 V N 2.700 122.638 119.914 0.039 0.000 2.760 44 V HA 0.373 4.493 4.120 0.000 0.000 0.309 44 V C -0.334 175.791 176.094 0.051 0.000 1.077 44 V CA -0.770 61.568 62.300 0.064 0.000 0.910 44 V CB 2.458 34.347 31.823 0.110 0.000 1.008 44 V HN 0.597 nan 8.190 nan 0.000 0.424 45 M N 5.124 124.753 119.600 0.049 0.000 2.268 45 M HA 0.785 5.265 4.480 0.000 0.000 0.344 45 M C -1.915 174.412 176.300 0.045 0.000 1.106 45 M CA -0.385 54.938 55.300 0.039 0.000 1.010 45 M CB 1.509 34.127 32.600 0.029 0.000 1.649 45 M HN 0.470 nan 8.290 nan 0.000 0.443 46 V N 4.767 124.704 119.914 0.039 0.000 2.612 46 V HA 0.304 4.424 4.120 0.000 0.000 0.301 46 V C -0.764 175.346 176.094 0.027 0.000 1.059 46 V CA -0.582 61.741 62.300 0.038 0.000 0.886 46 V CB 1.843 33.692 31.823 0.044 0.000 1.007 46 V HN 1.008 nan 8.190 nan 0.000 0.426 47 D N 3.987 124.401 120.400 0.024 0.000 2.723 47 D HA -0.192 4.448 4.640 0.000 0.000 0.236 47 D C 1.368 177.677 176.300 0.016 0.000 1.138 47 D CA 1.841 55.852 54.000 0.018 0.000 0.676 47 D CB -1.091 39.718 40.800 0.015 0.000 1.069 47 D HN 1.521 nan 8.370 nan 0.000 0.430 48 G N -0.661 108.149 108.800 0.017 0.000 2.220 48 G HA2 -0.393 3.567 3.960 0.000 0.000 0.269 48 G HA3 -0.393 3.567 3.960 0.000 0.000 0.269 48 G C 0.281 175.189 174.900 0.014 0.000 0.977 48 G CA 0.895 46.004 45.100 0.014 0.000 0.634 48 G HN 0.501 nan 8.290 nan 0.000 0.539 49 K N 2.051 122.460 120.400 0.015 0.000 2.234 49 K HA 0.457 4.777 4.320 0.000 0.000 0.277 49 K C -2.469 174.141 176.600 0.017 0.000 1.038 49 K CA -1.684 54.611 56.287 0.014 0.000 0.888 49 K CB 2.215 34.723 32.500 0.013 0.000 1.091 49 K HN 0.162 nan 8.250 nan 0.000 0.467 50 P HA 0.126 nan 4.420 nan 0.000 0.285 50 P C -0.729 176.579 177.300 0.013 0.000 1.259 50 P CA -0.450 62.659 63.100 0.014 0.000 0.794 50 P CB 1.314 33.020 31.700 0.009 0.000 0.940 51 V N 0.167 120.091 119.914 0.017 0.000 3.147 51 V HA 0.542 4.662 4.120 0.000 0.000 0.306 51 V C -0.926 175.176 176.094 0.013 0.000 1.209 51 V CA -1.135 61.173 62.300 0.014 0.000 1.023 51 V CB 2.177 34.011 31.823 0.019 0.000 1.059 51 V HN 0.593 nan 8.190 nan 0.000 0.435 52 N N 1.791 120.492 118.700 0.002 0.000 2.501 52 N HA 0.453 5.193 4.740 0.000 0.000 0.245 52 N C -1.118 174.393 175.510 0.002 0.000 0.974 52 N CA -0.627 52.418 53.050 -0.010 0.000 0.941 52 N CB 1.272 39.745 38.487 -0.024 0.000 1.122 52 N HN 0.781 nan 8.380 nan 0.000 0.507 53 L N 3.847 125.088 121.223 0.031 0.000 2.319 53 L HA 0.467 4.807 4.340 0.000 0.000 0.280 53 L C 0.248 177.162 176.870 0.073 0.000 1.099 53 L CA 0.046 54.931 54.840 0.076 0.000 0.828 53 L CB 0.738 42.894 42.059 0.162 0.000 1.150 53 L HN 0.492 nan 8.230 nan 0.000 0.442 54 G N 6.454 115.288 108.800 0.057 0.000 2.372 54 G HA2 0.591 4.551 3.960 0.000 0.000 0.323 54 G HA3 0.591 4.551 3.960 0.000 0.000 0.323 54 G C -1.281 173.712 174.900 0.156 0.000 1.152 54 G CA -0.582 44.564 45.100 0.078 0.000 0.906 54 G HN 0.582 nan 8.290 nan 0.000 0.460 55 L N 1.843 123.294 121.223 0.381 0.000 2.356 55 L HA 0.513 4.853 4.340 0.000 0.000 0.277 55 L C -1.167 176.151 176.870 0.748 0.000 0.996 55 L CA -0.889 54.245 54.840 0.490 0.000 0.822 55 L CB 2.191 44.584 42.059 0.557 0.000 1.256 55 L HN 0.410 nan 8.230 nan 0.000 0.413 56 W N 2.040 123.512 121.300 0.286 0.000 2.471 56 W HA 0.347 5.007 4.660 0.000 0.000 0.318 56 W C 0.101 176.784 176.519 0.274 0.000 1.034 56 W CA -0.974 56.526 57.345 0.259 0.000 1.224 56 W CB 1.407 30.968 29.460 0.167 0.000 1.335 56 W HN 0.344 nan 8.180 nan 0.000 0.452 57 D N 0.676 121.392 120.400 0.526 0.000 2.383 57 D HA 0.375 5.015 4.640 0.000 0.000 0.248 57 D C 0.763 177.223 176.300 0.267 0.000 1.170 57 D CA 0.081 54.292 54.000 0.352 0.000 0.977 57 D CB 1.415 42.456 40.800 0.402 0.000 1.120 57 D HN 0.321 nan 8.370 nan 0.000 0.481 58 T N -1.655 113.013 114.554 0.190 0.000 3.399 58 T HA 0.550 4.900 4.350 0.000 0.000 0.305 58 T C 0.269 175.052 174.700 0.138 0.000 0.983 58 T CA -0.308 61.898 62.100 0.177 0.000 0.967 58 T CB -0.194 68.796 68.868 0.204 0.000 1.186 58 T HN 0.437 nan 8.240 nan 0.000 0.504 59 A N 0.436 123.327 122.820 0.118 0.000 2.511 59 A HA 0.602 4.922 4.320 0.000 0.000 0.242 59 A C 1.704 179.358 177.584 0.117 0.000 1.069 59 A CA 0.572 52.670 52.037 0.102 0.000 0.763 59 A CB -0.861 18.189 19.000 0.083 0.000 1.001 59 A HN 1.713 nan 8.150 nan 0.000 0.498 60 G N 0.906 109.784 108.800 0.129 0.000 2.195 60 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 60 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 60 G C 0.525 175.573 174.900 0.247 0.000 0.984 60 G CA 0.697 45.895 45.100 0.163 0.000 0.633 60 G HN 1.388 nan 8.290 nan 0.000 0.525 61 Q N 0.163 120.099 119.800 0.227 0.000 2.171 61 Q HA 0.287 4.627 4.340 0.000 0.000 0.218 61 Q C 1.553 177.691 176.000 0.230 0.000 0.822 61 Q CA 0.395 56.374 55.803 0.293 0.000 0.987 61 Q CB 0.156 29.029 28.738 0.225 0.000 1.144 61 Q HN 0.488 nan 8.270 nan 0.000 0.494 62 E N 1.424 121.747 120.200 0.205 0.000 2.338 62 E HA -0.166 4.184 4.350 0.000 0.000 0.197 62 E C 0.283 176.916 176.600 0.055 0.000 1.007 62 E CA 0.777 57.358 56.400 0.301 0.000 0.849 62 E CB -0.005 29.934 29.700 0.399 0.000 0.774 62 E HN 0.402 nan 8.360 nan 0.000 0.506 63 D N -0.207 120.053 120.400 -0.234 0.000 2.369 63 D HA 0.035 4.675 4.640 0.000 0.000 0.211 63 D C -0.409 175.472 176.300 -0.698 0.000 1.077 63 D CA 0.064 53.761 54.000 -0.505 0.000 0.842 63 D CB 0.120 40.534 40.800 -0.643 0.000 0.947 63 D HN 0.277 nan 8.370 nan 0.000 0.509 64 Y N 2.059 122.381 120.300 0.036 0.000 2.944 64 Y HA 0.083 4.633 4.550 0.000 0.000 0.335 64 Y C 1.309 177.205 175.900 -0.008 0.000 1.075 64 Y CA -1.052 57.053 58.100 0.010 0.000 1.240 64 Y CB 0.588 39.055 38.460 0.011 0.000 1.167 64 Y HN -0.173 nan 8.280 nan 0.000 0.555 65 D N 0.312 120.741 120.400 0.047 0.000 2.362 65 D HA -0.218 4.422 4.640 0.000 0.000 0.215 65 D C 1.370 177.675 176.300 0.009 0.000 0.978 65 D CA 1.181 55.182 54.000 0.003 0.000 0.921 65 D CB 0.277 41.056 40.800 -0.034 0.000 0.895 65 D HN 0.314 nan 8.370 nan 0.000 0.494 66 R N -0.893 119.628 120.500 0.036 0.000 2.335 66 R HA 0.406 4.746 4.340 0.000 0.000 0.210 66 R C 2.077 178.369 176.300 -0.013 0.000 0.892 66 R CA 0.057 56.163 56.100 0.009 0.000 1.048 66 R CB 0.069 30.382 30.300 0.022 0.000 1.067 66 R HN 0.243 nan 8.270 nan 0.000 0.524 67 L N -0.787 120.448 121.223 0.020 0.000 2.316 67 L HA 0.234 4.574 4.340 0.000 0.000 0.207 67 L C 2.370 179.213 176.870 -0.044 0.000 1.070 67 L CA 0.249 55.089 54.840 -0.001 0.000 0.820 67 L CB -0.304 41.776 42.059 0.034 0.000 0.992 67 L HN 0.057 nan 8.230 nan 0.000 0.466 68 R N 1.509 121.997 120.500 -0.019 0.000 2.112 68 R HA -0.181 4.159 4.340 0.000 0.000 0.242 68 R C -0.702 175.316 176.300 -0.470 0.000 1.137 68 R CA 2.197 58.253 56.100 -0.074 0.000 0.944 68 R CB -1.257 29.070 30.300 0.045 0.000 0.857 68 R HN 0.230 nan 8.270 nan 0.000 0.435 69 P HA -0.056 nan 4.420 nan 0.000 0.247 69 P C 0.937 177.876 177.300 -0.601 0.000 1.225 69 P CA 0.752 63.109 63.100 -1.238 0.000 0.768 69 P CB -0.049 31.060 31.700 -0.985 0.000 1.020 70 L N -0.684 120.361 121.223 -0.296 0.000 2.376 70 L HA -0.034 4.306 4.340 0.000 0.000 0.219 70 L C 2.147 179.052 176.870 0.059 0.000 1.133 70 L CA 1.016 55.808 54.840 -0.079 0.000 0.816 70 L CB -0.489 41.548 42.059 -0.037 0.000 0.933 70 L HN -0.006 nan 8.230 nan 0.000 0.449 71 S N -1.906 113.851 115.700 0.094 0.000 2.503 71 S HA 0.047 4.517 4.470 0.000 0.000 0.217 71 S C 1.707 176.630 174.600 0.538 0.000 0.999 71 S CA -0.123 58.333 58.200 0.426 0.000 0.914 71 S CB 0.015 63.526 63.200 0.519 0.000 0.782 71 S HN 0.391 nan 8.310 nan 0.000 0.520 72 Y N 1.837 122.305 120.300 0.279 0.000 2.181 72 Y HA -0.048 4.502 4.550 0.000 0.000 0.288 72 Y C -1.399 174.657 175.900 0.259 0.000 1.146 72 Y CA -0.306 58.011 58.100 0.361 0.000 1.164 72 Y CB -1.829 36.794 38.460 0.272 0.000 0.982 72 Y HN 0.183 nan 8.280 nan 0.000 0.515 73 P HA -0.073 nan 4.420 nan 0.000 0.266 73 P C -0.508 176.863 177.300 0.118 0.000 1.193 73 P CA 1.132 64.362 63.100 0.216 0.000 0.770 73 P CB 0.260 32.065 31.700 0.176 0.000 0.836 74 Q N -1.965 117.875 119.800 0.068 0.000 2.494 74 Q HA -0.172 4.168 4.340 0.000 0.000 0.272 74 Q C -0.517 175.414 176.000 -0.115 0.000 1.145 74 Q CA 0.781 56.578 55.803 -0.011 0.000 0.943 74 Q CB -2.559 26.177 28.738 -0.005 0.000 1.338 74 Q HN 0.463 nan 8.270 nan 0.000 0.492 75 T N -0.491 113.983 114.554 -0.132 0.000 2.829 75 T HA 0.238 4.588 4.350 0.000 0.000 0.282 75 T C 0.523 175.052 174.700 -0.284 0.000 0.990 75 T CA -0.421 61.477 62.100 -0.336 0.000 1.028 75 T CB 1.251 69.761 68.868 -0.597 0.000 0.951 75 T HN 0.117 nan 8.240 nan 0.000 0.460 76 D N 0.832 121.057 120.400 -0.291 0.000 2.277 76 D HA 0.137 4.777 4.640 0.000 0.000 0.209 76 D C 0.343 176.536 176.300 -0.179 0.000 0.970 76 D CA 0.501 54.393 54.000 -0.180 0.000 0.874 76 D CB 0.461 41.183 40.800 -0.130 0.000 0.982 76 D HN 0.406 nan 8.370 nan 0.000 0.504 77 V N -1.373 118.370 119.914 -0.286 0.000 2.851 77 V HA 0.500 4.620 4.120 0.000 0.000 0.307 77 V C -1.224 174.658 176.094 -0.353 0.000 1.129 77 V CA -1.178 60.997 62.300 -0.207 0.000 0.932 77 V CB 1.528 33.288 31.823 -0.105 0.000 1.024 77 V HN -0.166 nan 8.190 nan 0.000 0.426 78 F N 2.979 122.899 119.950 -0.050 0.000 2.443 78 F HA 0.706 5.233 4.527 0.000 0.000 0.335 78 F C 0.094 175.854 175.800 -0.066 0.000 1.104 78 F CA -0.727 57.236 58.000 -0.063 0.000 1.013 78 F CB 2.037 40.990 39.000 -0.079 0.000 1.136 78 F HN 0.336 nan 8.300 nan 0.000 0.470 79 L N 5.531 126.820 121.223 0.111 0.000 2.297 79 L HA 0.422 4.762 4.340 0.000 0.000 0.277 79 L C -0.527 176.347 176.870 0.007 0.000 1.040 79 L CA -0.309 54.530 54.840 -0.003 0.000 0.867 79 L CB 0.587 42.580 42.059 -0.110 0.000 1.244 79 L HN 0.548 nan 8.230 nan 0.000 0.433 80 I N 2.492 123.081 120.570 0.032 0.000 2.347 80 I HA 0.115 4.285 4.170 0.000 0.000 0.294 80 I C 0.336 176.467 176.117 0.022 0.000 1.090 80 I CA -0.076 61.221 61.300 -0.004 0.000 1.314 80 I CB 0.502 38.550 38.000 0.081 0.000 1.423 80 I HN 0.625 nan 8.210 nan 0.000 0.503 81 C N 6.317 125.579 119.300 -0.063 0.000 2.345 81 C HA 0.773 5.233 4.460 0.000 0.000 0.369 81 C C -0.169 174.903 174.990 0.135 0.000 1.273 81 C CA -0.453 58.544 59.018 -0.035 0.000 2.310 81 C CB 0.800 28.473 27.740 -0.112 0.000 2.219 81 C HN 0.735 nan 8.230 nan 0.000 0.587 82 F N -1.288 118.684 119.950 0.036 0.000 2.714 82 F HA 0.461 4.988 4.527 0.000 0.000 0.313 82 F C -0.809 175.051 175.800 0.100 0.000 1.104 82 F CA -0.714 57.348 58.000 0.102 0.000 1.005 82 F CB 0.288 39.413 39.000 0.208 0.000 1.268 82 F HN 0.471 nan 8.300 nan 0.000 0.449 83 S N 3.384 119.222 115.700 0.230 0.000 2.505 83 S HA 0.389 4.859 4.470 0.000 0.000 0.276 83 S C 0.965 175.693 174.600 0.213 0.000 1.274 83 S CA -0.615 57.645 58.200 0.100 0.000 1.053 83 S CB 0.557 63.824 63.200 0.112 0.000 0.919 83 S HN 0.796 nan 8.310 nan 0.000 0.490 84 L N 4.616 125.860 121.223 0.035 0.000 2.191 84 L HA -0.051 4.289 4.340 0.000 0.000 0.212 84 L C 1.680 178.602 176.870 0.088 0.000 1.103 84 L CA 0.863 55.763 54.840 0.101 0.000 0.769 84 L CB -0.413 41.647 42.059 0.003 0.000 0.908 84 L HN 0.774 nan 8.230 nan 0.000 0.438 85 V N -4.979 114.976 119.914 0.069 0.000 3.249 85 V HA 0.204 4.324 4.120 0.000 0.000 0.338 85 V C 0.560 176.698 176.094 0.074 0.000 1.363 85 V CA -0.145 62.186 62.300 0.052 0.000 1.205 85 V CB 0.151 31.993 31.823 0.032 0.000 1.164 85 V HN 0.220 nan 8.190 nan 0.000 0.458 86 S N 0.772 116.545 115.700 0.122 0.000 2.279 86 S HA 0.517 4.987 4.470 0.000 0.000 0.176 86 S C -1.731 172.970 174.600 0.168 0.000 1.554 86 S CA -0.798 57.483 58.200 0.135 0.000 1.242 86 S CB 1.568 64.860 63.200 0.154 0.000 1.163 86 S HN 0.255 nan 8.310 nan 0.000 0.449 87 P HA -0.162 nan 4.420 nan 0.000 0.217 87 P C 1.509 178.913 177.300 0.172 0.000 1.151 87 P CA 1.746 64.923 63.100 0.129 0.000 0.849 87 P CB 0.177 31.921 31.700 0.072 0.000 0.787 88 A N -0.077 122.821 122.820 0.129 0.000 1.877 88 A HA -0.208 4.112 4.320 0.000 0.000 0.216 88 A C 2.409 180.075 177.584 0.137 0.000 1.186 88 A CA 2.476 54.577 52.037 0.107 0.000 0.620 88 A CB -1.688 17.362 19.000 0.084 0.000 0.822 88 A HN 0.342 nan 8.150 nan 0.000 0.443 89 S N -1.182 114.634 115.700 0.194 0.000 2.400 89 S HA -0.186 4.285 4.470 0.000 0.000 0.232 89 S C 1.790 176.544 174.600 0.256 0.000 1.025 89 S CA 1.488 59.843 58.200 0.257 0.000 0.993 89 S CB -0.688 62.691 63.200 0.299 0.000 0.808 89 S HN 0.499 nan 8.310 nan 0.000 0.478 90 F N 3.053 123.003 119.950 -0.001 0.000 2.084 90 F HA 0.036 4.563 4.527 0.000 0.000 0.296 90 F C 2.489 178.152 175.800 -0.228 0.000 1.111 90 F CA 1.827 59.616 58.000 -0.352 0.000 1.224 90 F CB -0.859 37.891 39.000 -0.417 0.000 0.991 90 F HN 0.237 nan 8.300 nan 0.000 0.471 91 E N 0.680 120.796 120.200 -0.141 0.000 2.160 91 E HA -0.233 4.117 4.350 0.000 0.000 0.195 91 E C 1.846 178.346 176.600 -0.166 0.000 0.991 91 E CA 1.621 57.897 56.400 -0.207 0.000 0.810 91 E CB -0.643 29.022 29.700 -0.058 0.000 0.742 91 E HN 0.344 nan 8.360 nan 0.000 0.466 92 N N -0.295 118.377 118.700 -0.048 0.000 2.443 92 N HA -0.108 4.632 4.740 0.000 0.000 0.184 92 N C 1.605 177.151 175.510 0.059 0.000 1.037 92 N CA 0.947 53.993 53.050 -0.007 0.000 0.896 92 N CB 0.010 38.561 38.487 0.106 0.000 0.959 92 N HN 0.113 nan 8.380 nan 0.000 0.442 93 V N 1.807 121.737 119.914 0.027 0.000 2.343 93 V HA -0.243 3.877 4.120 0.000 0.000 0.247 93 V C 2.456 178.557 176.094 0.012 0.000 1.051 93 V CA 2.053 64.395 62.300 0.069 0.000 1.036 93 V CB -0.351 31.369 31.823 -0.171 0.000 0.654 93 V HN 0.456 nan 8.190 nan 0.000 0.451 94 R N 0.790 121.208 120.500 -0.137 0.000 2.173 94 R HA 0.216 4.556 4.340 0.000 0.000 0.208 94 R C 2.022 178.296 176.300 -0.044 0.000 1.035 94 R CA 1.239 57.293 56.100 -0.076 0.000 1.004 94 R CB -0.440 29.759 30.300 -0.168 0.000 0.917 94 R HN 0.326 nan 8.270 nan 0.000 0.462 95 A N 0.681 123.446 122.820 -0.093 0.000 2.021 95 A HA 0.058 4.378 4.320 0.000 0.000 0.216 95 A C 1.882 179.375 177.584 -0.152 0.000 1.163 95 A CA 1.023 52.996 52.037 -0.107 0.000 0.676 95 A CB -0.050 18.883 19.000 -0.112 0.000 0.818 95 A HN 0.386 nan 8.150 nan 0.000 0.453 96 K N -2.098 118.177 120.400 -0.209 0.000 2.469 96 K HA 0.079 4.399 4.320 0.000 0.000 0.228 96 K C 1.667 178.077 176.600 -0.317 0.000 1.266 96 K CA 0.106 56.161 56.287 -0.387 0.000 0.775 96 K CB -0.386 31.682 32.500 -0.721 0.000 1.582 96 K HN 0.362 nan 8.250 nan 0.000 0.415 97 W N 0.676 121.975 121.300 -0.002 0.000 2.317 97 W HA -0.265 4.395 4.660 0.000 0.000 0.318 97 W C 2.283 178.779 176.519 -0.039 0.000 1.227 97 W CA 1.369 58.712 57.345 -0.004 0.000 1.269 97 W CB -0.697 28.778 29.460 0.024 0.000 1.155 97 W HN 0.337 nan 8.180 nan 0.000 0.484 98 Y N 1.485 121.861 120.300 0.126 0.000 2.114 98 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 98 Y C -0.656 175.237 175.900 -0.012 0.000 1.143 98 Y CA 1.263 59.375 58.100 0.019 0.000 1.135 98 Y CB -2.006 36.445 38.460 -0.016 0.000 0.980 98 Y HN -0.204 nan 8.280 nan 0.000 0.499 99 P HA -0.204 nan 4.420 nan 0.000 0.216 99 P C 1.385 178.538 177.300 -0.246 0.000 1.150 99 P CA 2.487 65.374 63.100 -0.355 0.000 0.843 99 P CB -0.092 31.511 31.700 -0.162 0.000 0.787 100 E N -0.425 119.696 120.200 -0.131 0.000 2.028 100 E HA -0.130 4.220 4.350 0.000 0.000 0.191 100 E C 1.840 178.483 176.600 0.072 0.000 0.988 100 E CA 1.133 57.548 56.400 0.025 0.000 0.799 100 E CB -0.440 29.323 29.700 0.105 0.000 0.755 100 E HN -0.093 nan 8.360 nan 0.000 0.447 101 V N 1.124 120.948 119.914 -0.149 0.000 2.332 101 V HA -0.254 3.866 4.120 0.000 0.000 0.248 101 V C 2.580 178.492 176.094 -0.305 0.000 1.055 101 V CA 2.122 64.138 62.300 -0.472 0.000 1.038 101 V CB -0.607 30.755 31.823 -0.770 0.000 0.651 101 V HN 0.214 nan 8.190 nan 0.000 0.450 102 R N -0.506 119.794 120.500 -0.334 0.000 2.075 102 R HA -0.165 4.175 4.340 0.000 0.000 0.232 102 R C 2.468 178.676 176.300 -0.153 0.000 1.126 102 R CA 1.596 57.528 56.100 -0.280 0.000 0.963 102 R CB -0.713 29.258 30.300 -0.549 0.000 0.858 102 R HN 0.695 nan 8.270 nan 0.000 0.435 103 H N -0.682 118.248 119.070 -0.233 0.000 2.353 103 H HA -0.127 4.429 4.556 0.000 0.000 0.300 103 H C 1.142 176.323 175.328 -0.245 0.000 1.090 103 H CA 1.922 57.824 56.048 -0.243 0.000 1.327 103 H CB 0.073 29.651 29.762 -0.307 0.000 1.383 103 H HN 0.407 nan 8.280 nan 0.000 0.508 104 H N -1.290 117.862 119.070 0.137 0.000 2.525 104 H HA 0.122 4.678 4.556 0.000 0.000 0.275 104 H C 0.414 175.796 175.328 0.090 0.000 0.984 104 H CA 0.622 56.768 56.048 0.165 0.000 1.264 104 H CB 0.360 30.329 29.762 0.344 0.000 1.432 104 H HN 0.202 nan 8.280 nan 0.000 0.549 105 C N 1.620 120.992 119.300 0.119 0.000 3.418 105 C HA 0.201 4.661 4.460 0.000 0.000 0.238 105 C C -1.423 173.597 174.990 0.049 0.000 1.205 105 C CA -1.102 57.990 59.018 0.124 0.000 1.376 105 C CB 1.336 29.235 27.740 0.265 0.000 1.826 105 C HN 0.191 nan 8.230 nan 0.000 0.513 106 P HA -0.115 nan 4.420 nan 0.000 0.216 106 P C 0.928 178.246 177.300 0.030 0.000 1.150 106 P CA 1.574 64.669 63.100 -0.008 0.000 0.843 106 P CB 0.160 31.841 31.700 -0.032 0.000 0.787 107 N N -2.156 116.572 118.700 0.047 0.000 2.238 107 N HA 0.070 4.810 4.740 0.000 0.000 0.222 107 N C -0.273 175.282 175.510 0.074 0.000 1.133 107 N CA 0.366 53.447 53.050 0.052 0.000 0.854 107 N CB 0.198 38.707 38.487 0.037 0.000 1.041 107 N HN 0.092 nan 8.380 nan 0.000 0.510 108 T N 3.583 118.206 114.554 0.115 0.000 2.767 108 T HA 0.257 4.607 4.350 0.000 0.000 0.288 108 T C -2.295 172.502 174.700 0.160 0.000 0.963 108 T CA -1.155 61.034 62.100 0.147 0.000 1.019 108 T CB 1.966 70.989 68.868 0.259 0.000 0.923 108 T HN 0.087 nan 8.240 nan 0.000 0.468 109 P HA 0.215 nan 4.420 nan 0.000 0.266 109 P C -0.852 176.527 177.300 0.133 0.000 1.195 109 P CA -0.076 63.079 63.100 0.092 0.000 0.768 109 P CB 0.718 32.445 31.700 0.044 0.000 0.838 110 I N 3.278 123.919 120.570 0.119 0.000 2.439 110 I HA 0.258 4.428 4.170 0.000 0.000 0.285 110 I C 0.000 176.162 176.117 0.075 0.000 1.021 110 I CA -0.995 60.386 61.300 0.134 0.000 1.091 110 I CB 1.533 39.629 38.000 0.159 0.000 1.242 110 I HN 0.126 nan 8.210 nan 0.000 0.439 111 I N 6.924 127.524 120.570 0.049 0.000 2.315 111 I HA 0.173 4.343 4.170 0.000 0.000 0.291 111 I C -0.248 175.895 176.117 0.043 0.000 1.006 111 I CA -0.392 60.916 61.300 0.013 0.000 1.265 111 I CB 1.318 39.278 38.000 -0.067 0.000 1.387 111 I HN 0.353 nan 8.210 nan 0.000 0.475 112 L N 9.131 130.418 121.223 0.106 0.000 2.302 112 L HA 0.392 4.732 4.340 0.000 0.000 0.285 112 L C -0.482 176.518 176.870 0.216 0.000 1.090 112 L CA 0.025 54.989 54.840 0.207 0.000 0.866 112 L CB 0.267 42.495 42.059 0.282 0.000 1.244 112 L HN 0.302 nan 8.230 nan 0.000 0.435 113 V N 4.511 124.454 119.914 0.048 0.000 2.498 113 V HA 0.579 4.699 4.120 0.000 0.000 0.279 113 V C 0.959 176.877 176.094 -0.294 0.000 1.048 113 V CA -0.247 61.977 62.300 -0.128 0.000 0.967 113 V CB 1.036 32.736 31.823 -0.205 0.000 0.988 113 V HN 0.854 nan 8.190 nan 0.000 0.473 114 G N 3.118 111.669 108.800 -0.415 0.000 2.335 114 G HA2 0.610 4.570 3.960 0.000 0.000 0.316 114 G HA3 0.610 4.570 3.960 0.000 0.000 0.316 114 G C -0.016 174.596 174.900 -0.481 0.000 1.129 114 G CA -0.159 44.459 45.100 -0.803 0.000 0.899 114 G HN 0.795 nan 8.290 nan 0.000 0.448 115 T N -1.047 113.231 114.554 -0.459 0.000 2.919 115 T HA 0.585 4.935 4.350 0.000 0.000 0.282 115 T C 0.394 175.006 174.700 -0.147 0.000 1.020 115 T CA -0.760 61.201 62.100 -0.231 0.000 0.994 115 T CB 1.413 70.182 68.868 -0.164 0.000 1.180 115 T HN 0.422 nan 8.240 nan 0.000 0.566 116 K N -0.587 119.762 120.400 -0.086 0.000 3.069 116 K HA -0.130 4.190 4.320 0.000 0.000 0.267 116 K C 0.650 177.217 176.600 -0.055 0.000 1.082 116 K CA 0.599 56.856 56.287 -0.051 0.000 0.782 116 K CB -2.003 30.482 32.500 -0.025 0.000 1.230 116 K HN 0.631 nan 8.250 nan 0.000 0.488 117 L N 1.508 122.689 121.223 -0.070 0.000 2.013 117 L HA -0.231 4.109 4.340 0.000 0.000 0.212 117 L C 1.966 178.809 176.870 -0.044 0.000 1.073 117 L CA 2.718 57.525 54.840 -0.055 0.000 0.753 117 L CB -0.397 41.625 42.059 -0.062 0.000 0.890 117 L HN 0.541 nan 8.230 nan 0.000 0.432 118 D N -1.004 119.362 120.400 -0.057 0.000 2.311 118 D HA -0.224 4.416 4.640 0.000 0.000 0.212 118 D C 1.672 177.943 176.300 -0.047 0.000 0.972 118 D CA 0.920 54.884 54.000 -0.060 0.000 0.887 118 D CB -0.272 40.473 40.800 -0.091 0.000 0.915 118 D HN 0.351 nan 8.370 nan 0.000 0.497 119 L N 0.149 121.350 121.223 -0.037 0.000 2.607 119 L HA 0.192 4.532 4.340 0.000 0.000 0.228 119 L C 2.353 179.215 176.870 -0.013 0.000 1.123 119 L CA 0.128 54.955 54.840 -0.023 0.000 0.890 119 L CB -0.796 41.254 42.059 -0.014 0.000 1.103 119 L HN 0.058 nan 8.230 nan 0.000 0.468 120 R N 1.271 121.763 120.500 -0.013 0.000 2.092 120 R HA -0.111 4.229 4.340 0.000 0.000 0.231 120 R C 0.469 176.766 176.300 -0.004 0.000 1.119 120 R CA 1.595 57.692 56.100 -0.004 0.000 0.970 120 R CB 0.249 30.548 30.300 -0.000 0.000 0.864 120 R HN 0.409 nan 8.270 nan 0.000 0.440 121 D N -0.564 119.830 120.400 -0.009 0.000 2.892 121 D HA 0.027 4.667 4.640 0.000 0.000 0.291 121 D C -1.092 175.201 176.300 -0.011 0.000 1.341 121 D CA -0.370 53.625 54.000 -0.009 0.000 0.844 121 D CB 0.095 40.889 40.800 -0.010 0.000 1.093 121 D HN 0.040 nan 8.370 nan 0.000 0.480 122 D N 0.768 121.162 120.400 -0.010 0.000 2.280 122 D HA 0.094 4.734 4.640 0.000 0.000 0.236 122 D C 1.362 177.659 176.300 -0.006 0.000 1.082 122 D CA -0.534 53.460 54.000 -0.011 0.000 0.834 122 D CB 1.439 42.232 40.800 -0.012 0.000 1.100 122 D HN -0.343 nan 8.370 nan 0.000 0.486 123 K N 2.750 123.146 120.400 -0.005 0.000 2.015 123 K HA -0.166 4.154 4.320 0.000 0.000 0.216 123 K C 1.051 177.651 176.600 0.000 0.000 1.052 123 K CA 1.442 57.728 56.287 -0.002 0.000 0.937 123 K CB -0.258 32.241 32.500 -0.003 0.000 0.719 123 K HN 0.625 nan 8.250 nan 0.000 0.446 124 D N 0.243 120.643 120.400 0.001 0.000 2.104 124 D HA -0.124 4.516 4.640 0.000 0.000 0.194 124 D C 1.906 178.209 176.300 0.006 0.000 0.994 124 D CA 1.513 55.516 54.000 0.004 0.000 0.830 124 D CB -0.325 40.477 40.800 0.004 0.000 0.959 124 D HN 0.243 nan 8.370 nan 0.000 0.452 125 T N 1.730 116.287 114.554 0.004 0.000 2.652 125 T HA -0.108 4.242 4.350 0.000 0.000 0.267 125 T C 2.277 176.982 174.700 0.008 0.000 1.039 125 T CA 0.704 62.808 62.100 0.007 0.000 1.153 125 T CB -0.294 68.577 68.868 0.005 0.000 0.863 125 T HN 0.173 nan 8.240 nan 0.000 0.428 126 I N 0.967 121.540 120.570 0.004 0.000 2.335 126 I HA -0.176 3.994 4.170 0.000 0.000 0.251 126 I C 2.550 178.670 176.117 0.005 0.000 1.129 126 I CA 1.408 62.711 61.300 0.004 0.000 1.402 126 I CB -0.483 37.518 38.000 0.001 0.000 1.069 126 I HN 0.377 nan 8.210 nan 0.000 0.424 127 E N 0.788 120.991 120.200 0.005 0.000 2.072 127 E HA -0.201 4.149 4.350 0.000 0.000 0.190 127 E C 2.178 178.783 176.600 0.008 0.000 0.982 127 E CA 0.583 56.987 56.400 0.006 0.000 0.803 127 E CB -0.112 29.591 29.700 0.005 0.000 0.755 127 E HN 0.248 nan 8.360 nan 0.000 0.453 128 K N 1.739 122.145 120.400 0.010 0.000 2.044 128 K HA -0.176 4.144 4.320 0.000 0.000 0.210 128 K C 2.020 178.628 176.600 0.014 0.000 1.049 128 K CA 1.296 57.591 56.287 0.013 0.000 0.927 128 K CB -0.370 32.139 32.500 0.015 0.000 0.713 128 K HN 0.178 nan 8.250 nan 0.000 0.443 129 L N 0.784 122.015 121.223 0.014 0.000 2.093 129 L HA -0.107 4.233 4.340 0.000 0.000 0.208 129 L C 2.837 179.714 176.870 0.011 0.000 1.085 129 L CA 1.208 56.057 54.840 0.014 0.000 0.755 129 L CB -0.375 41.693 42.059 0.014 0.000 0.904 129 L HN 0.243 nan 8.230 nan 0.000 0.435 130 K N 0.653 121.058 120.400 0.009 0.000 2.097 130 K HA -0.196 4.124 4.320 0.000 0.000 0.206 130 K C 1.789 178.394 176.600 0.008 0.000 1.049 130 K CA 1.373 57.664 56.287 0.007 0.000 0.933 130 K CB 0.063 32.566 32.500 0.005 0.000 0.717 130 K HN 0.363 nan 8.250 nan 0.000 0.442 131 E N 0.158 120.364 120.200 0.009 0.000 2.265 131 E HA -0.146 4.204 4.350 0.000 0.000 0.196 131 E C 0.706 177.312 176.600 0.010 0.000 0.996 131 E CA 0.902 57.308 56.400 0.009 0.000 0.832 131 E CB 0.160 29.866 29.700 0.010 0.000 0.756 131 E HN 0.251 nan 8.360 nan 0.000 0.491 132 K N 0.633 121.040 120.400 0.011 0.000 2.514 132 K HA 0.115 4.435 4.320 0.000 0.000 0.207 132 K C -0.533 176.074 176.600 0.012 0.000 1.035 132 K CA -0.184 56.110 56.287 0.013 0.000 1.113 132 K CB 0.608 33.118 32.500 0.016 0.000 0.846 132 K HN -0.160 nan 8.250 nan 0.000 0.491 133 K N 1.008 121.414 120.400 0.009 0.000 3.148 133 K HA -0.181 4.139 4.320 0.000 0.000 0.267 133 K C -0.831 175.774 176.600 0.009 0.000 0.996 133 K CA 0.712 57.004 56.287 0.008 0.000 0.737 133 K CB -1.629 30.876 32.500 0.007 0.000 1.308 133 K HN 0.264 nan 8.250 nan 0.000 0.470 134 L N -1.147 120.082 121.223 0.009 0.000 2.303 134 L HA 0.666 5.006 4.340 0.000 0.000 0.256 134 L C 0.095 176.968 176.870 0.005 0.000 1.034 134 L CA -1.053 53.793 54.840 0.010 0.000 0.832 134 L CB 2.659 44.728 42.059 0.016 0.000 1.403 134 L HN 0.049 nan 8.230 nan 0.000 0.419 135 T N 0.216 114.770 114.554 -0.001 0.000 2.956 135 T HA 0.421 4.771 4.350 0.000 0.000 0.312 135 T C -2.655 172.034 174.700 -0.019 0.000 1.151 135 T CA -0.967 61.128 62.100 -0.008 0.000 1.024 135 T CB 2.445 71.305 68.868 -0.013 0.000 1.140 135 T HN 0.239 nan 8.240 nan 0.000 0.473 136 P HA 0.273 nan 4.420 nan 0.000 0.270 136 P C -0.651 176.607 177.300 -0.070 0.000 1.227 136 P CA -0.538 62.548 63.100 -0.023 0.000 0.788 136 P CB 0.349 32.045 31.700 -0.007 0.000 0.926 137 I N 0.709 121.214 120.570 -0.109 0.000 2.395 137 I HA 0.167 4.337 4.170 0.000 0.000 0.289 137 I C 1.082 177.131 176.117 -0.114 0.000 1.023 137 I CA 0.317 61.465 61.300 -0.255 0.000 1.350 137 I CB 0.299 37.956 38.000 -0.571 0.000 1.409 137 I HN 0.324 nan 8.210 nan 0.000 0.507 138 T N 2.789 117.279 114.554 -0.106 0.000 2.918 138 T HA 0.195 4.545 4.350 0.000 0.000 0.283 138 T C 1.140 175.870 174.700 0.051 0.000 1.001 138 T CA -0.255 61.850 62.100 0.008 0.000 1.041 138 T CB 0.533 69.412 68.868 0.018 0.000 1.028 138 T HN 0.554 nan 8.240 nan 0.000 0.511 139 Y N 3.274 123.622 120.300 0.079 0.000 2.102 139 Y HA -0.039 4.511 4.550 0.000 0.000 0.280 139 Y C -1.025 174.952 175.900 0.128 0.000 1.178 139 Y CA 1.886 60.102 58.100 0.193 0.000 1.146 139 Y CB -1.585 36.964 38.460 0.148 0.000 0.968 139 Y HN 0.557 nan 8.280 nan 0.000 0.504 140 P HA -0.202 nan 4.420 nan 0.000 0.216 140 P C 1.131 178.375 177.300 -0.094 0.000 1.150 140 P CA 2.448 65.597 63.100 0.082 0.000 0.837 140 P CB -0.114 31.653 31.700 0.112 0.000 0.786 141 Q N -1.132 118.597 119.800 -0.119 0.000 2.049 141 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 141 Q C 2.490 178.364 176.000 -0.210 0.000 0.971 141 Q CA 1.544 57.264 55.803 -0.137 0.000 0.833 141 Q CB -1.235 27.383 28.738 -0.200 0.000 0.896 141 Q HN 0.240 nan 8.270 nan 0.000 0.434 142 G N 1.848 110.405 108.800 -0.406 0.000 2.476 142 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 142 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 142 G C 1.433 175.544 174.900 -1.316 0.000 1.164 142 G CA 0.635 45.245 45.100 -0.817 0.000 0.768 142 G HN 0.224 nan 8.290 nan 0.000 0.560 143 L N 0.466 121.023 121.223 -1.109 0.000 2.042 143 L HA -0.073 4.267 4.340 0.000 0.000 0.210 143 L C 3.323 180.006 176.870 -0.312 0.000 1.076 143 L CA 1.487 55.974 54.840 -0.588 0.000 0.749 143 L CB -0.320 41.564 42.059 -0.292 0.000 0.893 143 L HN 0.328 nan 8.230 nan 0.000 0.432 144 A N -0.646 122.034 122.820 -0.234 0.000 1.877 144 A HA -0.313 4.007 4.320 0.000 0.000 0.216 144 A C 2.185 179.670 177.584 -0.165 0.000 1.186 144 A CA 2.128 54.081 52.037 -0.140 0.000 0.620 144 A CB -0.592 18.357 19.000 -0.086 0.000 0.822 144 A HN 0.489 nan 8.150 nan 0.000 0.443 145 M N 0.346 119.832 119.600 -0.190 0.000 2.065 145 M HA -0.111 4.369 4.480 0.000 0.000 0.259 145 M C 2.198 178.348 176.300 -0.250 0.000 1.069 145 M CA 1.984 57.136 55.300 -0.248 0.000 1.110 145 M CB -0.722 31.689 32.600 -0.315 0.000 1.328 145 M HN 0.393 nan 8.290 nan 0.000 0.405 146 A N -0.307 122.368 122.820 -0.242 0.000 1.917 146 A HA -0.275 4.045 4.320 0.000 0.000 0.219 146 A C 2.289 179.786 177.584 -0.144 0.000 1.182 146 A CA 2.332 54.279 52.037 -0.150 0.000 0.633 146 A CB -0.952 18.009 19.000 -0.064 0.000 0.819 146 A HN 0.651 nan 8.150 nan 0.000 0.448 147 K N -0.421 119.899 120.400 -0.134 0.000 2.097 147 K HA -0.168 4.152 4.320 0.000 0.000 0.205 147 K C 2.081 178.598 176.600 -0.138 0.000 1.050 147 K CA 1.474 57.699 56.287 -0.105 0.000 0.938 147 K CB -0.172 32.283 32.500 -0.075 0.000 0.718 147 K HN 0.637 nan 8.250 nan 0.000 0.442 148 E N 0.969 121.066 120.200 -0.171 0.000 2.051 148 E HA -0.185 4.165 4.350 0.000 0.000 0.192 148 E C 1.842 178.275 176.600 -0.278 0.000 0.991 148 E CA 1.618 57.907 56.400 -0.185 0.000 0.799 148 E CB -0.167 29.421 29.700 -0.186 0.000 0.748 148 E HN 0.583 nan 8.360 nan 0.000 0.449 149 I N -3.058 117.246 120.570 -0.444 0.000 3.684 149 I HA 0.305 4.475 4.170 0.000 0.000 0.304 149 I C 1.032 176.749 176.117 -0.666 0.000 1.278 149 I CA 0.552 61.286 61.300 -0.943 0.000 1.272 149 I CB -0.077 37.153 38.000 -1.284 0.000 1.029 149 I HN 0.171 nan 8.210 nan 0.000 0.458 150 G N 1.981 110.599 108.800 -0.304 0.000 2.272 150 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 150 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 150 G C 0.352 175.195 174.900 -0.095 0.000 1.067 150 G CA 0.144 45.157 45.100 -0.145 0.000 0.902 150 G HN 0.960 nan 8.290 nan 0.000 0.500 151 A N -1.017 121.741 122.820 -0.104 0.000 2.386 151 A HA 0.679 4.999 4.320 0.000 0.000 0.248 151 A C 1.592 179.180 177.584 0.006 0.000 1.082 151 A CA 0.450 52.470 52.037 -0.027 0.000 0.789 151 A CB 0.866 19.864 19.000 -0.004 0.000 1.025 151 A HN 1.015 nan 8.150 nan 0.000 0.490 152 V N 0.853 120.783 119.914 0.025 0.000 2.548 152 V HA 0.010 4.130 4.120 0.000 0.000 0.249 152 V C 0.767 176.878 176.094 0.029 0.000 1.055 152 V CA 1.634 63.948 62.300 0.024 0.000 1.065 152 V CB -0.649 31.187 31.823 0.022 0.000 0.681 152 V HN 0.747 nan 8.190 nan 0.000 0.462 153 K N -1.248 119.176 120.400 0.040 0.000 2.556 153 K HA 0.363 4.683 4.320 0.000 0.000 0.274 153 K C -1.851 174.815 176.600 0.109 0.000 0.966 153 K CA -0.609 55.710 56.287 0.054 0.000 0.865 153 K CB 2.404 34.909 32.500 0.007 0.000 1.444 153 K HN -0.025 nan 8.250 nan 0.000 0.433 154 Y N 2.528 122.825 120.300 -0.006 0.000 2.376 154 Y HA 0.456 5.006 4.550 0.000 0.000 0.326 154 Y C -1.622 174.279 175.900 0.003 0.000 0.970 154 Y CA -1.000 57.091 58.100 -0.015 0.000 1.248 154 Y CB 0.484 38.909 38.460 -0.059 0.000 1.117 154 Y HN 0.430 nan 8.280 nan 0.000 0.476 155 L N 4.586 125.490 121.223 -0.532 0.000 2.313 155 L HA 0.622 4.962 4.340 0.000 0.000 0.268 155 L C -0.556 175.941 176.870 -0.622 0.000 1.010 155 L CA -0.994 53.538 54.840 -0.512 0.000 0.814 155 L CB 1.986 43.878 42.059 -0.278 0.000 1.304 155 L HN 0.561 nan 8.230 nan 0.000 0.441 156 E N 0.018 119.977 120.200 -0.400 0.000 2.317 156 E HA 0.705 5.055 4.350 0.000 0.000 0.270 156 E C -1.348 175.139 176.600 -0.189 0.000 0.885 156 E CA -0.703 55.524 56.400 -0.290 0.000 0.760 156 E CB 2.415 32.005 29.700 -0.183 0.000 1.227 156 E HN 0.745 nan 8.360 nan 0.000 0.434 157 C N -0.533 118.668 119.300 -0.165 0.000 3.316 157 C HA 0.879 5.339 4.460 0.000 0.000 0.360 157 C C -0.751 174.186 174.990 -0.088 0.000 1.560 157 C CA -0.923 58.028 59.018 -0.113 0.000 1.229 157 C CB 1.384 29.058 27.740 -0.111 0.000 1.823 157 C HN 0.619 nan 8.230 nan 0.000 0.440 158 S N -0.654 115.012 115.700 -0.056 0.000 2.750 158 S HA 0.611 5.081 4.470 0.000 0.000 0.276 158 S C 0.435 175.028 174.600 -0.011 0.000 1.165 158 S CA 0.368 58.538 58.200 -0.049 0.000 1.047 158 S CB 1.180 64.338 63.200 -0.070 0.000 1.056 158 S HN 2.047 nan 8.310 nan 0.000 0.481 159 A N 5.193 128.035 122.820 0.037 0.000 2.070 159 A HA 0.059 4.379 4.320 0.000 0.000 0.220 159 A C 1.901 179.586 177.584 0.168 0.000 1.159 159 A CA 0.932 53.055 52.037 0.143 0.000 0.656 159 A CB -0.396 18.729 19.000 0.207 0.000 0.800 159 A HN 0.818 nan 8.150 nan 0.000 0.453 160 L N -0.587 120.569 121.223 -0.112 0.000 2.049 160 L HA -0.052 4.288 4.340 0.000 0.000 0.203 160 L C 1.980 178.671 176.870 -0.298 0.000 1.074 160 L CA 2.628 57.115 54.840 -0.589 0.000 0.749 160 L CB -1.357 40.312 42.059 -0.650 0.000 0.907 160 L HN 0.339 nan 8.230 nan 0.000 0.439 161 T N -0.178 114.277 114.554 -0.165 0.000 3.085 161 T HA -0.103 4.247 4.350 0.000 0.000 0.263 161 T C 1.211 175.889 174.700 -0.036 0.000 1.127 161 T CA 0.809 62.852 62.100 -0.095 0.000 1.103 161 T CB -0.043 68.779 68.868 -0.077 0.000 0.921 161 T HN 0.491 nan 8.240 nan 0.000 0.510 162 Q N 0.817 120.613 119.800 -0.006 0.000 2.348 162 Q HA -0.261 4.079 4.340 0.000 0.000 0.221 162 Q C 0.197 176.218 176.000 0.034 0.000 0.735 162 Q CA 0.778 56.607 55.803 0.044 0.000 1.351 162 Q CB -1.017 27.757 28.738 0.060 0.000 1.640 162 Q HN 0.723 nan 8.270 nan 0.000 0.667 163 R N -0.855 119.646 120.500 0.001 0.000 2.340 163 R HA 0.481 4.821 4.340 0.000 0.000 0.300 163 R C 1.106 177.396 176.300 -0.016 0.000 1.069 163 R CA 0.437 56.532 56.100 -0.007 0.000 0.984 163 R CB 0.933 31.218 30.300 -0.025 0.000 1.003 163 R HN 0.396 nan 8.270 nan 0.000 0.459 164 G N 1.845 110.637 108.800 -0.013 0.000 2.217 164 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 164 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 164 G C 0.425 175.303 174.900 -0.037 0.000 0.990 164 G CA 0.238 45.313 45.100 -0.041 0.000 0.627 164 G HN 0.475 nan 8.290 nan 0.000 0.522 165 L N 1.044 122.283 121.223 0.027 0.000 1.961 165 L HA 0.080 4.420 4.340 0.000 0.000 0.210 165 L C 2.894 179.834 176.870 0.116 0.000 1.072 165 L CA 2.610 57.502 54.840 0.088 0.000 0.749 165 L CB -0.667 41.525 42.059 0.221 0.000 0.889 165 L HN 0.163 nan 8.230 nan 0.000 0.432 166 K N -0.630 119.891 120.400 0.203 0.000 2.089 166 K HA -0.177 4.143 4.320 0.000 0.000 0.210 166 K C 2.028 178.686 176.600 0.096 0.000 1.048 166 K CA 1.948 58.375 56.287 0.233 0.000 0.926 166 K CB -1.138 31.483 32.500 0.202 0.000 0.714 166 K HN 0.412 nan 8.250 nan 0.000 0.448 167 T N 1.744 116.312 114.554 0.024 0.000 2.652 167 T HA -0.135 4.215 4.350 0.000 0.000 0.267 167 T C 2.154 176.791 174.700 -0.106 0.000 1.039 167 T CA 1.682 63.764 62.100 -0.031 0.000 1.153 167 T CB -0.461 68.377 68.868 -0.051 0.000 0.863 167 T HN -0.068 nan 8.240 nan 0.000 0.428 168 V N 0.903 120.694 119.914 -0.204 0.000 2.250 168 V HA -0.227 3.893 4.120 0.000 0.000 0.250 168 V C 2.167 177.935 176.094 -0.543 0.000 1.060 168 V CA 1.990 64.041 62.300 -0.416 0.000 1.030 168 V CB -0.812 30.649 31.823 -0.604 0.000 0.643 168 V HN 0.459 nan 8.190 nan 0.000 0.445 169 F N 0.072 119.855 119.950 -0.280 0.000 2.325 169 F HA -0.063 4.464 4.527 0.000 0.000 0.299 169 F C 2.089 177.825 175.800 -0.108 0.000 1.090 169 F CA 1.393 59.239 58.000 -0.258 0.000 1.392 169 F CB -0.541 38.157 39.000 -0.503 0.000 1.053 169 F HN 0.213 nan 8.300 nan 0.000 0.521 170 D N -0.013 120.419 120.400 0.053 0.000 2.103 170 D HA -0.127 4.513 4.640 0.000 0.000 0.199 170 D C 2.159 178.461 176.300 0.004 0.000 0.978 170 D CA 1.061 55.093 54.000 0.053 0.000 0.829 170 D CB -0.223 40.609 40.800 0.053 0.000 0.981 170 D HN 0.070 nan 8.370 nan 0.000 0.464 171 E N 0.546 120.722 120.200 -0.040 0.000 2.160 171 E HA -0.151 4.199 4.350 0.000 0.000 0.195 171 E C 2.055 178.625 176.600 -0.051 0.000 0.991 171 E CA 0.842 57.214 56.400 -0.047 0.000 0.810 171 E CB -0.287 29.371 29.700 -0.071 0.000 0.742 171 E HN 0.260 nan 8.360 nan 0.000 0.466 172 A N 1.348 124.118 122.820 -0.082 0.000 1.858 172 A HA -0.161 4.159 4.320 0.000 0.000 0.216 172 A C 2.340 179.910 177.584 -0.023 0.000 1.190 172 A CA 1.254 53.246 52.037 -0.074 0.000 0.617 172 A CB -0.683 18.249 19.000 -0.114 0.000 0.827 172 A HN 0.179 nan 8.150 nan 0.000 0.443 173 I N -0.864 119.711 120.570 0.009 0.000 2.226 173 I HA -0.272 3.898 4.170 0.000 0.000 0.245 173 I C 2.769 178.892 176.117 0.009 0.000 1.100 173 I CA 1.352 62.665 61.300 0.021 0.000 1.374 173 I CB -0.394 37.636 38.000 0.050 0.000 1.057 173 I HN 0.314 nan 8.210 nan 0.000 0.413 174 R N 0.953 121.457 120.500 0.007 0.000 2.081 174 R HA -0.123 4.217 4.340 0.000 0.000 0.235 174 R C 2.452 178.753 176.300 0.001 0.000 1.131 174 R CA 1.435 57.538 56.100 0.005 0.000 0.960 174 R CB -0.559 29.743 30.300 0.004 0.000 0.856 174 R HN 0.341 nan 8.270 nan 0.000 0.436 175 A N 0.704 123.521 122.820 -0.004 0.000 2.084 175 A HA -0.128 4.192 4.320 0.000 0.000 0.221 175 A C 2.213 179.796 177.584 -0.001 0.000 1.161 175 A CA 1.505 53.541 52.037 -0.002 0.000 0.653 175 A CB -0.262 18.734 19.000 -0.006 0.000 0.802 175 A HN 0.142 nan 8.150 nan 0.000 0.457 176 V N -0.413 119.497 119.914 -0.006 0.000 2.492 176 V HA 0.066 4.186 4.120 0.000 0.000 0.241 176 V C 1.539 177.630 176.094 -0.004 0.000 1.041 176 V CA 0.314 62.608 62.300 -0.009 0.000 1.057 176 V CB -0.789 31.022 31.823 -0.019 0.000 0.711 176 V HN 0.459 nan 8.190 nan 0.000 0.468 177 L N 0.000 121.223 121.223 0.000 0.000 2.949 177 L HA 0.000 4.340 4.340 0.000 0.000 0.249 177 L CA 0.000 54.842 54.840 0.003 0.000 0.813 177 L CB 0.000 42.063 42.059 0.007 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502