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 2vtc_1_B DATA FIRST_RESID 1 DATA SEQUENCE HGQVQNFTIN GQYNQGFILD YYYQKQNTGH FPNVAGWYAE DLDLGFISPD DATA SEQUENCE QYTTPDIVcH KNAAPGAISA TAAAGSNIVF QWGPGVWPHP YGPIVTYVVE DATA SEQUENCE cSGScTTVNK NNLRWVKIQE AGINYNTQVW AQQDLINQGN KWTVKIPSSL DATA SEQUENCE RPGNYVFRHE LLAAHGASSA NGMQNYPQcV NIAVTGSGTK ALPAGTPATQ DATA SEQUENCE LYKPTDPGIL FNPYTTITSY TIPGPALW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.413 175.328 0.142 0.000 0.993 1 H CA 0.000 56.123 56.048 0.125 0.000 1.023 1 H CB 0.000 29.868 29.762 0.176 0.000 1.292 2 G N 1.089 110.204 108.800 0.525 0.000 2.336 2 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 2 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 2 G C -1.968 173.313 174.900 0.636 0.000 1.375 2 G CA -0.573 44.882 45.100 0.591 0.000 0.885 2 G HN 0.679 nan 8.290 nan 0.000 0.599 3 Q N -1.400 118.687 119.800 0.477 0.000 2.511 3 Q HA 0.718 5.058 4.340 0.000 0.000 0.289 3 Q C -1.374 174.512 176.000 -0.192 0.000 1.021 3 Q CA -1.088 54.810 55.803 0.159 0.000 0.785 3 Q CB 2.242 31.030 28.738 0.084 0.000 1.472 3 Q HN 0.658 nan 8.270 nan 0.000 0.411 4 V N 2.740 122.291 119.914 -0.605 0.000 2.415 4 V HA -0.002 4.118 4.120 0.000 0.000 0.267 4 V C 0.710 176.730 176.094 -0.122 0.000 1.042 4 V CA 0.334 62.299 62.300 -0.559 0.000 1.000 4 V CB 0.604 32.094 31.823 -0.554 0.000 1.015 4 V HN 0.789 nan 8.190 nan 0.000 0.478 5 Q N 3.549 123.329 119.800 -0.034 0.000 2.339 5 Q HA 0.112 4.452 4.340 0.000 0.000 0.205 5 Q C 0.226 176.262 176.000 0.061 0.000 0.925 5 Q CA 0.642 56.457 55.803 0.021 0.000 0.898 5 Q CB 0.442 29.196 28.738 0.027 0.000 1.013 5 Q HN 1.021 nan 8.270 nan 0.000 0.504 6 N N -0.780 117.962 118.700 0.070 0.000 3.227 6 N HA 0.458 5.198 4.740 0.000 0.000 0.241 6 N C -1.319 174.216 175.510 0.042 0.000 1.480 6 N CA -0.872 52.146 53.050 -0.054 0.000 0.886 6 N CB 0.691 39.036 38.487 -0.236 0.000 1.406 6 N HN 0.012 nan 8.380 nan 0.000 0.514 7 F N -3.215 116.538 119.950 -0.327 0.000 2.693 7 F HA 0.815 5.342 4.527 0.000 0.000 0.309 7 F C -1.077 174.525 175.800 -0.331 0.000 1.129 7 F CA -0.986 56.830 58.000 -0.307 0.000 0.948 7 F CB 1.475 40.237 39.000 -0.397 0.000 1.315 7 F HN 0.640 nan 8.300 nan 0.000 0.447 8 T N 0.112 114.579 114.554 -0.145 0.000 2.895 8 T HA 0.795 5.145 4.350 0.000 0.000 0.283 8 T C -0.792 173.856 174.700 -0.088 0.000 1.014 8 T CA -0.638 61.370 62.100 -0.155 0.000 1.037 8 T CB 1.749 70.573 68.868 -0.073 0.000 1.006 8 T HN 0.726 nan 8.240 nan 0.000 0.468 9 I N 2.917 123.437 120.570 -0.084 0.000 2.382 9 I HA 0.307 4.477 4.170 0.000 0.000 0.286 9 I C -0.150 175.936 176.117 -0.052 0.000 1.002 9 I CA -0.943 60.321 61.300 -0.059 0.000 1.135 9 I CB 1.172 39.159 38.000 -0.022 0.000 1.288 9 I HN 0.736 nan 8.210 nan 0.000 0.448 10 N N 5.231 123.899 118.700 -0.054 0.000 2.710 10 N HA -0.223 4.517 4.740 0.000 0.000 0.249 10 N C 0.981 176.473 175.510 -0.030 0.000 1.059 10 N CA 1.273 54.300 53.050 -0.039 0.000 0.720 10 N CB -0.956 37.516 38.487 -0.026 0.000 0.983 10 N HN 1.177 nan 8.380 nan 0.000 0.544 11 G N -1.548 107.231 108.800 -0.035 0.000 2.205 11 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 11 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 11 G C -0.151 174.745 174.900 -0.007 0.000 0.980 11 G CA 0.368 45.456 45.100 -0.018 0.000 0.632 11 G HN 0.428 nan 8.290 nan 0.000 0.533 12 Q N -0.221 119.567 119.800 -0.021 0.000 2.279 12 Q HA 0.400 4.740 4.340 0.000 0.000 0.256 12 Q C -0.183 175.796 176.000 -0.036 0.000 0.937 12 Q CA -0.755 55.043 55.803 -0.009 0.000 0.933 12 Q CB 1.162 29.890 28.738 -0.017 0.000 1.189 12 Q HN 0.454 nan 8.270 nan 0.000 0.417 13 Y N 3.577 123.807 120.300 -0.117 0.000 2.526 13 Y HA -0.022 4.528 4.550 0.000 0.000 0.330 13 Y C -0.226 175.524 175.900 -0.251 0.000 1.156 13 Y CA 0.688 58.687 58.100 -0.167 0.000 1.419 13 Y CB 0.512 38.908 38.460 -0.107 0.000 1.250 13 Y HN 0.474 nan 8.280 nan 0.000 0.540 14 N N 5.532 123.617 118.700 -1.024 0.000 2.296 14 N HA 0.074 4.814 4.740 0.000 0.000 0.294 14 N C -1.515 173.288 175.510 -1.179 0.000 1.033 14 N CA -0.809 51.628 53.050 -1.022 0.000 0.839 14 N CB 1.801 39.392 38.487 -1.493 0.000 1.395 14 N HN 0.593 nan 8.380 nan 0.000 0.479 15 Q N 1.092 120.606 119.800 -0.477 0.000 2.332 15 Q HA 0.381 4.721 4.340 0.000 0.000 0.263 15 Q C 0.023 176.044 176.000 0.035 0.000 0.979 15 Q CA -0.054 55.675 55.803 -0.125 0.000 0.885 15 Q CB 0.720 29.587 28.738 0.215 0.000 1.218 15 Q HN 0.725 nan 8.270 nan 0.000 0.405 16 G N 2.336 111.216 108.800 0.133 0.000 2.613 16 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 16 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 16 G C -1.434 173.681 174.900 0.359 0.000 1.312 16 G CA -0.789 44.511 45.100 0.333 0.000 1.036 16 G HN 0.638 nan 8.290 nan 0.000 0.513 17 F N 1.214 121.313 119.950 0.250 0.000 2.438 17 F HA 0.542 5.069 4.527 0.000 0.000 0.356 17 F C 0.571 176.348 175.800 -0.039 0.000 1.099 17 F CA -0.963 57.165 58.000 0.213 0.000 1.185 17 F CB 0.485 39.621 39.000 0.226 0.000 1.115 17 F HN 0.392 nan 8.300 nan 0.000 0.526 18 I N 4.586 124.573 120.570 -0.971 0.000 2.693 18 I HA 0.346 4.516 4.170 0.000 0.000 0.303 18 I C 0.321 175.906 176.117 -0.886 0.000 1.025 18 I CA -1.094 59.736 61.300 -0.782 0.000 1.086 18 I CB 1.711 39.290 38.000 -0.702 0.000 1.268 18 I HN 0.653 nan 8.210 nan 0.000 0.440 19 L N 2.626 123.617 121.223 -0.385 0.000 2.079 19 L HA -0.171 4.169 4.340 0.000 0.000 0.210 19 L C 1.848 178.677 176.870 -0.068 0.000 1.081 19 L CA 2.171 56.908 54.840 -0.172 0.000 0.752 19 L CB -0.994 41.068 42.059 0.005 0.000 0.896 19 L HN 0.977 nan 8.230 nan 0.000 0.433 20 D N -1.943 118.387 120.400 -0.117 0.000 2.190 20 D HA -0.272 4.368 4.640 0.000 0.000 0.200 20 D C 1.842 178.214 176.300 0.120 0.000 0.992 20 D CA 1.337 55.368 54.000 0.052 0.000 0.854 20 D CB -0.065 40.725 40.800 -0.015 0.000 0.936 20 D HN 0.454 nan 8.370 nan 0.000 0.462 21 Y N -0.836 119.302 120.300 -0.270 0.000 2.293 21 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 21 Y C 1.982 177.702 175.900 -0.299 0.000 1.137 21 Y CA 0.371 58.262 58.100 -0.348 0.000 1.202 21 Y CB -1.410 36.605 38.460 -0.740 0.000 0.990 21 Y HN 0.172 nan 8.280 nan 0.000 0.537 22 Y N -0.448 119.734 120.300 -0.197 0.000 2.165 22 Y HA -0.325 4.225 4.550 0.000 0.000 0.286 22 Y C 1.912 177.713 175.900 -0.165 0.000 1.155 22 Y CA 1.688 59.702 58.100 -0.144 0.000 1.164 22 Y CB -0.778 37.475 38.460 -0.346 0.000 0.978 22 Y HN 0.048 nan 8.280 nan 0.000 0.513 23 Y N 0.338 120.701 120.300 0.106 0.000 2.286 23 Y HA -0.163 4.387 4.550 0.000 0.000 0.293 23 Y C 2.561 178.459 175.900 -0.004 0.000 1.124 23 Y CA 1.502 59.629 58.100 0.044 0.000 1.178 23 Y CB -0.680 37.852 38.460 0.120 0.000 1.010 23 Y HN 0.189 nan 8.280 nan 0.000 0.536 24 Q N 0.358 120.258 119.800 0.166 0.000 2.096 24 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 24 Q C 2.217 178.241 176.000 0.040 0.000 0.982 24 Q CA 1.760 57.624 55.803 0.102 0.000 0.850 24 Q CB -0.202 28.626 28.738 0.150 0.000 0.901 24 Q HN 0.420 nan 8.270 nan 0.000 0.422 25 K N 0.285 120.728 120.400 0.071 0.000 2.057 25 K HA -0.212 4.108 4.320 0.000 0.000 0.207 25 K C 2.124 178.699 176.600 -0.042 0.000 1.049 25 K CA 1.241 57.576 56.287 0.079 0.000 0.931 25 K CB 0.192 32.791 32.500 0.165 0.000 0.714 25 K HN 0.087 nan 8.250 nan 0.000 0.440 26 Q N 0.596 120.312 119.800 -0.140 0.000 2.096 26 Q HA -0.159 4.182 4.340 0.000 0.000 0.204 26 Q C 1.513 177.503 176.000 -0.017 0.000 0.982 26 Q CA 1.973 57.712 55.803 -0.107 0.000 0.850 26 Q CB -0.518 28.159 28.738 -0.102 0.000 0.901 26 Q HN 0.561 nan 8.270 nan 0.000 0.422 27 N N -0.765 117.938 118.700 0.006 0.000 2.409 27 N HA -0.042 4.698 4.740 0.000 0.000 0.174 27 N C 1.350 176.856 175.510 -0.007 0.000 1.037 27 N CA 1.177 54.239 53.050 0.020 0.000 0.898 27 N CB 0.341 38.855 38.487 0.045 0.000 1.010 27 N HN 0.319 nan 8.380 nan 0.000 0.445 28 T N -4.322 110.203 114.554 -0.048 0.000 2.958 28 T HA 0.364 4.714 4.350 0.000 0.000 0.256 28 T C 1.458 176.110 174.700 -0.080 0.000 0.983 28 T CA 0.473 62.511 62.100 -0.104 0.000 0.924 28 T CB 0.780 69.487 68.868 -0.269 0.000 1.136 28 T HN 0.192 nan 8.240 nan 0.000 0.506 29 G N 2.107 110.886 108.800 -0.035 0.000 2.176 29 G HA2 -0.162 3.798 3.960 0.000 0.000 0.253 29 G HA3 -0.162 3.798 3.960 0.000 0.000 0.253 29 G C 0.063 175.046 174.900 0.138 0.000 0.979 29 G CA 0.375 45.510 45.100 0.058 0.000 0.641 29 G HN 1.214 nan 8.290 nan 0.000 0.530 30 H N -1.388 117.724 119.070 0.070 0.000 2.960 30 H HA 0.756 5.312 4.556 0.000 0.000 0.323 30 H C -0.685 174.740 175.328 0.163 0.000 1.326 30 H CA -0.733 55.340 56.048 0.042 0.000 1.124 30 H CB 1.138 30.852 29.762 -0.080 0.000 1.853 30 H HN 0.833 nan 8.280 nan 0.000 0.536 31 F N -2.182 117.808 119.950 0.068 0.000 2.711 31 F HA 0.667 5.194 4.527 0.000 0.000 0.313 31 F C -3.197 172.517 175.800 -0.143 0.000 1.141 31 F CA -2.512 55.431 58.000 -0.095 0.000 0.941 31 F CB 0.221 39.174 39.000 -0.078 0.000 1.349 31 F HN 0.242 nan 8.300 nan 0.000 0.464 32 P HA 0.135 nan 4.420 nan 0.000 0.265 32 P C -1.301 175.876 177.300 -0.204 0.000 1.187 32 P CA 0.069 63.020 63.100 -0.248 0.000 0.766 32 P CB 0.293 31.812 31.700 -0.302 0.000 0.820 33 N N 0.931 119.546 118.700 -0.143 0.000 2.452 33 N HA 0.299 5.039 4.740 0.000 0.000 0.266 33 N C -0.211 175.345 175.510 0.076 0.000 1.175 33 N CA -0.431 52.573 53.050 -0.076 0.000 0.945 33 N CB 0.302 38.742 38.487 -0.079 0.000 1.063 33 N HN 0.190 nan 8.380 nan 0.000 0.472 34 V N -1.035 118.998 119.914 0.198 0.000 3.130 34 V HA 0.775 4.895 4.120 0.000 0.000 0.310 34 V C 0.634 176.920 176.094 0.320 0.000 1.158 34 V CA -0.886 61.592 62.300 0.297 0.000 1.029 34 V CB 1.481 33.579 31.823 0.459 0.000 1.057 34 V HN 0.544 nan 8.190 nan 0.000 0.436 35 A N 1.400 124.433 122.820 0.354 0.000 2.067 35 A HA 0.450 4.770 4.320 0.000 0.000 0.217 35 A C 1.398 179.278 177.584 0.494 0.000 1.156 35 A CA 0.929 53.209 52.037 0.404 0.000 0.683 35 A CB -0.909 18.376 19.000 0.476 0.000 0.808 35 A HN 1.696 nan 8.150 nan 0.000 0.455 36 G N -1.243 107.881 108.800 0.540 0.000 2.432 36 G HA2 0.345 4.305 3.960 0.000 0.000 0.257 36 G HA3 0.345 4.305 3.960 0.000 0.000 0.257 36 G C -0.566 174.684 174.900 0.583 0.000 1.238 36 G CA -0.560 44.869 45.100 0.549 0.000 0.838 36 G HN 0.293 nan 8.290 nan 0.000 0.547 37 W N 0.389 121.800 121.300 0.185 0.000 2.181 37 W HA 0.286 4.946 4.660 0.000 0.000 0.335 37 W C 0.572 176.953 176.519 -0.231 0.000 1.310 37 W CA -0.692 56.702 57.345 0.081 0.000 1.226 37 W CB 0.119 29.627 29.460 0.079 0.000 1.155 37 W HN 0.512 nan 8.180 nan 0.000 0.565 38 Y N 2.781 122.878 120.300 -0.337 0.000 2.610 38 Y HA 0.332 4.882 4.550 0.000 0.000 0.332 38 Y C 0.091 175.672 175.900 -0.531 0.000 1.201 38 Y CA 0.273 57.779 58.100 -0.989 0.000 1.465 38 Y CB 0.199 38.421 38.460 -0.396 0.000 1.283 38 Y HN 0.443 nan 8.280 nan 0.000 0.563 39 A N 4.959 127.098 122.820 -1.136 0.000 2.572 39 A HA 0.488 4.808 4.320 0.000 0.000 0.295 39 A C -0.794 176.430 177.584 -0.601 0.000 1.072 39 A CA -0.494 51.230 52.037 -0.523 0.000 0.691 39 A CB 1.229 20.087 19.000 -0.236 0.000 1.291 39 A HN 0.832 nan 8.150 nan 0.000 0.404 40 E N 0.966 120.957 120.200 -0.348 0.000 2.995 40 E HA 0.140 4.490 4.350 0.000 0.000 0.203 40 E C -0.942 175.479 176.600 -0.299 0.000 0.980 40 E CA -0.497 55.672 56.400 -0.385 0.000 1.172 40 E CB 0.515 30.091 29.700 -0.207 0.000 1.088 40 E HN 0.439 nan 8.360 nan 0.000 0.463 41 D N 1.939 122.194 120.400 -0.243 0.000 2.359 41 D HA 0.058 4.698 4.640 0.000 0.000 0.250 41 D C 0.795 176.975 176.300 -0.201 0.000 1.264 41 D CA -0.168 53.720 54.000 -0.186 0.000 0.911 41 D CB 0.896 41.606 40.800 -0.150 0.000 1.056 41 D HN 0.358 nan 8.370 nan 0.000 0.499 42 L N 2.459 123.563 121.223 -0.198 0.000 2.552 42 L HA -0.008 4.332 4.340 0.000 0.000 0.227 42 L C 0.915 177.776 176.870 -0.015 0.000 1.146 42 L CA 0.476 55.217 54.840 -0.165 0.000 0.858 42 L CB 0.094 42.044 42.059 -0.180 0.000 0.969 42 L HN 0.243 nan 8.230 nan 0.000 0.451 43 D N -0.154 120.251 120.400 0.007 0.000 2.398 43 D HA 0.184 4.824 4.640 0.000 0.000 0.210 43 D C 1.125 177.530 176.300 0.176 0.000 1.094 43 D CA -0.002 54.065 54.000 0.112 0.000 0.839 43 D CB 0.733 41.620 40.800 0.145 0.000 0.963 43 D HN 0.101 nan 8.370 nan 0.000 0.506 44 L N 0.209 121.468 121.223 0.060 0.000 3.717 44 L HA -0.202 4.138 4.340 0.000 0.000 0.414 44 L C 1.130 178.028 176.870 0.047 0.000 1.228 44 L CA 0.189 55.081 54.840 0.086 0.000 0.918 44 L CB -2.039 40.134 42.059 0.190 0.000 1.865 44 L HN 0.090 nan 8.230 nan 0.000 0.922 45 G N 0.103 108.808 108.800 -0.158 0.000 2.546 45 G HA2 0.586 4.546 3.960 0.000 0.000 0.239 45 G HA3 0.586 4.546 3.960 0.000 0.000 0.239 45 G C -0.358 174.461 174.900 -0.135 0.000 1.476 45 G CA 0.099 44.880 45.100 -0.532 0.000 1.064 45 G HN 0.282 nan 8.290 nan 0.000 0.561 46 F N -2.177 117.577 119.950 -0.327 0.000 2.618 46 F HA 0.756 5.283 4.527 0.000 0.000 0.332 46 F C -0.660 174.912 175.800 -0.380 0.000 1.061 46 F CA -1.961 55.681 58.000 -0.595 0.000 0.974 46 F CB 1.221 39.661 39.000 -0.933 0.000 1.310 46 F HN 0.112 nan 8.300 nan 0.000 0.491 47 I N 1.926 122.380 120.570 -0.194 0.000 2.359 47 I HA 0.367 4.537 4.170 0.000 0.000 0.294 47 I C -0.147 176.010 176.117 0.066 0.000 0.987 47 I CA -0.471 60.757 61.300 -0.119 0.000 1.225 47 I CB 1.069 38.947 38.000 -0.203 0.000 1.366 47 I HN 0.658 nan 8.210 nan 0.000 0.466 48 S N 7.488 123.209 115.700 0.034 0.000 2.687 48 S HA 0.380 4.850 4.470 0.000 0.000 0.283 48 S C -1.599 172.718 174.600 -0.471 0.000 1.170 48 S CA -1.031 57.113 58.200 -0.092 0.000 1.008 48 S CB 1.443 64.634 63.200 -0.014 0.000 1.026 48 S HN 0.412 nan 8.310 nan 0.000 0.541 49 P HA -0.159 nan 4.420 nan 0.000 0.217 49 P C 0.711 177.554 177.300 -0.761 0.000 1.148 49 P CA 1.120 63.299 63.100 -1.536 0.000 0.828 49 P CB -0.115 31.095 31.700 -0.817 0.000 0.783 50 D N -1.136 119.038 120.400 -0.376 0.000 2.378 50 D HA -0.146 4.494 4.640 0.000 0.000 0.227 50 D C 1.177 177.404 176.300 -0.120 0.000 1.012 50 D CA 0.832 54.720 54.000 -0.187 0.000 0.905 50 D CB -0.895 39.834 40.800 -0.118 0.000 0.895 50 D HN 0.283 nan 8.370 nan 0.000 0.532 51 Q N -1.239 118.479 119.800 -0.136 0.000 2.194 51 Q HA 0.098 4.438 4.340 0.000 0.000 0.214 51 Q C 0.424 176.486 176.000 0.105 0.000 0.838 51 Q CA -0.368 55.422 55.803 -0.022 0.000 0.972 51 Q CB 0.257 28.979 28.738 -0.026 0.000 1.131 51 Q HN 0.193 nan 8.270 nan 0.000 0.498 52 Y N 0.833 121.129 120.300 -0.006 0.000 2.483 52 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 52 Y C 2.384 178.278 175.900 -0.011 0.000 1.143 52 Y CA 1.340 59.445 58.100 0.008 0.000 1.289 52 Y CB -0.315 38.173 38.460 0.046 0.000 0.983 52 Y HN 0.182 nan 8.280 nan 0.000 0.556 53 T N -3.647 110.992 114.554 0.140 0.000 3.092 53 T HA 0.135 4.485 4.350 0.000 0.000 0.258 53 T C 0.661 175.388 174.700 0.046 0.000 1.031 53 T CA 0.124 62.266 62.100 0.070 0.000 0.925 53 T CB -0.557 68.343 68.868 0.053 0.000 1.036 53 T HN 0.188 nan 8.240 nan 0.000 0.544 54 T N -0.937 113.647 114.554 0.050 0.000 2.943 54 T HA 0.507 4.857 4.350 0.000 0.000 0.284 54 T C -2.095 172.626 174.700 0.035 0.000 1.015 54 T CA -1.915 60.206 62.100 0.036 0.000 1.042 54 T CB 1.626 70.510 68.868 0.027 0.000 1.055 54 T HN -0.263 nan 8.240 nan 0.000 0.500 55 P HA -0.051 nan 4.420 nan 0.000 0.220 55 P C 0.840 178.170 177.300 0.051 0.000 1.144 55 P CA 0.816 63.949 63.100 0.055 0.000 0.800 55 P CB 0.010 31.752 31.700 0.069 0.000 0.772 56 D N -1.192 119.229 120.400 0.035 0.000 2.263 56 D HA -0.115 4.525 4.640 0.000 0.000 0.208 56 D C 1.607 177.886 176.300 -0.035 0.000 0.971 56 D CA 0.662 54.673 54.000 0.018 0.000 0.867 56 D CB -0.533 40.267 40.800 -0.001 0.000 0.929 56 D HN 0.138 nan 8.370 nan 0.000 0.492 57 I N 0.113 120.666 120.570 -0.028 0.000 2.830 57 I HA -0.158 4.012 4.170 0.000 0.000 0.263 57 I C 1.833 177.859 176.117 -0.152 0.000 1.230 57 I CA 0.584 61.842 61.300 -0.070 0.000 1.480 57 I CB 0.057 38.049 38.000 -0.014 0.000 1.095 57 I HN -0.208 nan 8.210 nan 0.000 0.455 58 V N -0.365 119.490 119.914 -0.097 0.000 2.229 58 V HA -0.275 3.845 4.120 0.000 0.000 0.243 58 V C 1.634 177.569 176.094 -0.266 0.000 1.042 58 V CA 1.842 64.058 62.300 -0.140 0.000 1.000 58 V CB -0.642 31.219 31.823 0.063 0.000 0.637 58 V HN 0.535 nan 8.190 nan 0.000 0.446 59 c N -1.485 117.033 118.600 -0.137 0.000 3.245 59 c HA 0.580 5.150 4.570 0.000 0.000 0.254 59 c C 0.190 174.323 174.090 0.071 0.000 1.931 59 c CA -0.429 55.798 56.329 -0.170 0.000 1.726 59 c CB -1.696 40.585 42.510 -0.381 0.000 3.348 59 c HN 0.829 nan 8.230 nan 0.000 0.458 60 H N 0.218 119.267 119.070 -0.036 0.000 3.254 60 H HA -0.154 4.402 4.556 0.000 0.000 0.151 60 H C -0.070 175.269 175.328 0.019 0.000 1.029 60 H CA 0.186 56.230 56.048 -0.006 0.000 1.013 60 H CB -0.042 29.722 29.762 0.003 0.000 1.923 60 H HN 0.387 nan 8.280 nan 0.000 0.283 61 K N 1.638 122.287 120.400 0.415 0.000 2.453 61 K HA -0.080 4.240 4.320 0.000 0.000 0.280 61 K C -0.134 176.548 176.600 0.137 0.000 1.045 61 K CA 0.667 57.072 56.287 0.196 0.000 1.059 61 K CB 0.044 32.644 32.500 0.166 0.000 0.901 61 K HN 0.576 nan 8.250 nan 0.000 0.475 62 N N 0.933 119.717 118.700 0.140 0.000 2.710 62 N HA -0.233 4.507 4.740 0.000 0.000 0.249 62 N C -0.750 174.909 175.510 0.248 0.000 1.059 62 N CA 1.170 54.323 53.050 0.172 0.000 0.720 62 N CB -1.401 37.188 38.487 0.171 0.000 0.983 62 N HN 0.673 nan 8.380 nan 0.000 0.544 63 A N -0.452 122.525 122.820 0.261 0.000 2.386 63 A HA 0.723 5.043 4.320 0.000 0.000 0.248 63 A C 0.676 178.494 177.584 0.390 0.000 1.082 63 A CA 0.488 52.742 52.037 0.361 0.000 0.789 63 A CB 0.732 19.982 19.000 0.416 0.000 1.025 63 A HN 0.648 nan 8.150 nan 0.000 0.490 64 A N 2.180 125.196 122.820 0.326 0.000 2.539 64 A HA 0.800 5.120 4.320 0.000 0.000 0.296 64 A C -3.069 174.169 177.584 -0.576 0.000 1.073 64 A CA -1.779 50.216 52.037 -0.069 0.000 0.700 64 A CB 1.106 20.049 19.000 -0.095 0.000 1.296 64 A HN 0.555 nan 8.150 nan 0.000 0.405 65 P HA 0.232 nan 4.420 nan 0.000 0.267 65 P C 0.626 177.488 177.300 -0.730 0.000 1.200 65 P CA 0.522 62.579 63.100 -1.740 0.000 0.772 65 P CB 0.521 31.603 31.700 -1.031 0.000 0.855 66 G N 1.729 110.214 108.800 -0.526 0.000 2.484 66 G HA2 0.207 4.167 3.960 0.000 0.000 0.235 66 G HA3 0.207 4.167 3.960 0.000 0.000 0.235 66 G C 1.151 176.026 174.900 -0.041 0.000 1.282 66 G CA 0.144 45.238 45.100 -0.010 0.000 0.857 66 G HN 0.530 nan 8.290 nan 0.000 0.571 67 A N 1.845 124.672 122.820 0.011 0.000 2.119 67 A HA 0.309 4.629 4.320 0.000 0.000 0.217 67 A C 1.186 178.765 177.584 -0.009 0.000 1.153 67 A CA 1.321 53.331 52.037 -0.045 0.000 0.692 67 A CB -0.524 18.415 19.000 -0.102 0.000 0.799 67 A HN 1.046 nan 8.150 nan 0.000 0.458 68 I N -5.645 114.956 120.570 0.050 0.000 3.343 68 I HA 0.743 4.913 4.170 0.000 0.000 0.315 68 I C -0.401 175.794 176.117 0.130 0.000 1.153 68 I CA -1.007 60.336 61.300 0.072 0.000 0.952 68 I CB 2.038 40.080 38.000 0.070 0.000 1.287 68 I HN -0.148 nan 8.210 nan 0.000 0.472 69 S N 1.157 116.938 115.700 0.135 0.000 2.542 69 S HA 0.868 5.338 4.470 0.000 0.000 0.293 69 S C -0.274 174.437 174.600 0.185 0.000 1.089 69 S CA -0.176 58.136 58.200 0.186 0.000 0.961 69 S CB 1.541 64.841 63.200 0.168 0.000 1.062 69 S HN 1.074 nan 8.310 nan 0.000 0.483 70 A N 2.146 125.112 122.820 0.243 0.000 2.267 70 A HA 0.740 5.060 4.320 0.000 0.000 0.271 70 A C 0.359 178.048 177.584 0.176 0.000 1.131 70 A CA -0.307 51.860 52.037 0.217 0.000 0.818 70 A CB 0.346 19.550 19.000 0.339 0.000 1.118 70 A HN 0.835 nan 8.150 nan 0.000 0.501 71 T N -1.455 113.180 114.554 0.136 0.000 2.933 71 T HA 0.631 4.981 4.350 0.000 0.000 0.305 71 T C -1.109 173.645 174.700 0.089 0.000 1.092 71 T CA 0.296 62.467 62.100 0.118 0.000 1.008 71 T CB 1.207 70.132 68.868 0.094 0.000 1.102 71 T HN 1.953 nan 8.240 nan 0.000 0.469 72 A N 2.359 125.235 122.820 0.093 0.000 2.513 72 A HA 0.835 5.155 4.320 0.000 0.000 0.296 72 A C -0.204 177.423 177.584 0.072 0.000 1.052 72 A CA -0.365 51.706 52.037 0.057 0.000 0.714 72 A CB 1.152 20.157 19.000 0.009 0.000 1.279 72 A HN 1.377 nan 8.150 nan 0.000 0.397 73 A N 1.435 124.285 122.820 0.050 0.000 2.477 73 A HA 0.589 4.909 4.320 0.000 0.000 0.246 73 A C 0.953 178.570 177.584 0.055 0.000 1.078 73 A CA 0.388 52.457 52.037 0.054 0.000 0.770 73 A CB -0.162 18.860 19.000 0.036 0.000 1.011 73 A HN 2.460 nan 8.150 nan 0.000 0.494 74 A N 1.525 124.388 122.820 0.072 0.000 2.565 74 A HA 0.460 4.780 4.320 0.000 0.000 0.237 74 A C 1.667 179.275 177.584 0.041 0.000 1.053 74 A CA 0.955 53.033 52.037 0.068 0.000 0.755 74 A CB -0.653 18.394 19.000 0.078 0.000 0.980 74 A HN 2.766 nan 8.150 nan 0.000 0.506 75 G N 1.558 110.378 108.800 0.032 0.000 2.213 75 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 75 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 75 G C 0.573 175.472 174.900 -0.003 0.000 0.991 75 G CA 0.333 45.440 45.100 0.011 0.000 0.629 75 G HN 1.256 nan 8.290 nan 0.000 0.517 76 S N 0.439 116.135 115.700 -0.006 0.000 2.579 76 S HA 0.398 4.868 4.470 0.000 0.000 0.275 76 S C 0.331 174.898 174.600 -0.055 0.000 1.345 76 S CA -0.055 58.127 58.200 -0.030 0.000 1.031 76 S CB 0.735 63.915 63.200 -0.033 0.000 0.892 76 S HN 0.517 nan 8.310 nan 0.000 0.529 77 N N 0.967 119.626 118.700 -0.069 0.000 2.426 77 N HA 0.377 5.117 4.740 0.000 0.000 0.275 77 N C -0.900 174.523 175.510 -0.144 0.000 1.019 77 N CA -0.307 52.686 53.050 -0.095 0.000 0.941 77 N CB 0.732 39.168 38.487 -0.085 0.000 1.123 77 N HN 0.444 nan 8.380 nan 0.000 0.486 78 I N 2.095 122.534 120.570 -0.219 0.000 2.385 78 I HA 0.259 4.429 4.170 0.000 0.000 0.294 78 I C -0.379 175.526 176.117 -0.354 0.000 0.988 78 I CA -0.864 60.214 61.300 -0.370 0.000 1.265 78 I CB 1.392 38.983 38.000 -0.682 0.000 1.388 78 I HN 0.133 nan 8.210 nan 0.000 0.480 79 V N 6.719 126.448 119.914 -0.308 0.000 2.326 79 V HA 0.319 4.439 4.120 0.000 0.000 0.281 79 V C -0.364 175.623 176.094 -0.179 0.000 1.015 79 V CA -0.575 61.617 62.300 -0.179 0.000 0.823 79 V CB 0.682 32.467 31.823 -0.064 0.000 1.009 79 V HN 0.361 nan 8.190 nan 0.000 0.436 80 F N 3.095 123.046 119.950 0.002 0.000 2.467 80 F HA 0.467 4.995 4.527 0.000 0.000 0.362 80 F C 0.553 176.418 175.800 0.108 0.000 1.090 80 F CA -0.048 57.942 58.000 -0.018 0.000 1.202 80 F CB 0.932 39.792 39.000 -0.234 0.000 1.113 80 F HN 0.463 nan 8.300 nan 0.000 0.541 81 Q N 4.165 124.096 119.800 0.217 0.000 2.372 81 Q HA 0.322 4.662 4.340 0.000 0.000 0.259 81 Q C -1.666 174.422 176.000 0.147 0.000 0.993 81 Q CA -0.471 55.463 55.803 0.219 0.000 0.854 81 Q CB 0.575 29.412 28.738 0.164 0.000 1.231 81 Q HN 0.525 nan 8.270 nan 0.000 0.462 82 W N 2.831 124.232 121.300 0.169 0.000 2.359 82 W HA 0.781 5.441 4.660 -0.000 0.000 0.344 82 W C 0.782 177.387 176.519 0.143 0.000 1.170 82 W CA 0.529 57.953 57.345 0.132 0.000 1.296 82 W CB 1.772 31.256 29.460 0.039 0.000 1.197 82 W HN 0.841 nan 8.180 nan 0.000 0.618 83 G N 0.625 109.661 108.800 0.394 0.000 2.325 83 G HA2 0.170 4.130 3.960 0.000 0.000 0.295 83 G HA3 0.170 4.130 3.960 0.000 0.000 0.295 83 G C -2.562 172.478 174.900 0.233 0.000 1.274 83 G CA -0.663 44.602 45.100 0.274 0.000 0.857 83 G HN 0.138 nan 8.290 nan 0.000 0.499 84 P HA 0.145 nan 4.420 nan 0.000 0.222 84 P C 1.188 178.560 177.300 0.119 0.000 1.153 84 P CA 1.492 64.662 63.100 0.117 0.000 0.798 84 P CB 0.241 31.985 31.700 0.074 0.000 0.796 85 G N 0.274 109.148 108.800 0.124 0.000 2.522 85 G HA2 0.374 4.335 3.960 0.000 0.000 0.304 85 G HA3 0.374 4.335 3.960 0.000 0.000 0.304 85 G C -0.570 174.403 174.900 0.122 0.000 1.210 85 G CA -0.459 44.696 45.100 0.091 0.000 0.960 85 G HN -0.085 nan 8.290 nan 0.000 0.497 86 V N 1.142 121.102 119.914 0.078 0.000 2.599 86 V HA -0.017 4.103 4.120 0.000 0.000 0.300 86 V C 0.640 176.783 176.094 0.081 0.000 1.034 86 V CA -0.265 62.090 62.300 0.091 0.000 1.115 86 V CB 0.748 32.594 31.823 0.039 0.000 0.934 86 V HN 0.636 nan 8.190 nan 0.000 0.485 87 W N 8.377 129.638 121.300 -0.066 0.000 2.417 87 W HA 0.070 4.730 4.660 0.000 0.000 0.332 87 W C -1.515 174.862 176.519 -0.236 0.000 1.413 87 W CA -1.526 55.719 57.345 -0.167 0.000 1.299 87 W CB 1.137 30.471 29.460 -0.210 0.000 1.304 87 W HN 0.551 nan 8.180 nan 0.000 0.565 88 P HA -0.078 nan 4.420 nan 0.000 0.245 88 P C -0.279 176.487 177.300 -0.890 0.000 1.212 88 P CA 1.231 63.755 63.100 -0.959 0.000 0.774 88 P CB 0.219 31.303 31.700 -1.027 0.000 0.999 89 H N 0.381 118.992 119.070 -0.765 0.000 2.854 89 H HA 0.238 4.794 4.556 0.000 0.000 0.275 89 H C -2.022 173.240 175.328 -0.110 0.000 1.198 89 H CA -1.928 53.814 56.048 -0.509 0.000 1.489 89 H CB 1.647 31.085 29.762 -0.539 0.000 1.519 89 H HN 0.075 nan 8.280 nan 0.000 0.503 90 P HA 0.014 nan 4.420 nan 0.000 0.255 90 P C -0.347 176.850 177.300 -0.173 0.000 1.248 90 P CA 0.295 63.362 63.100 -0.056 0.000 0.807 90 P CB 0.423 32.021 31.700 -0.169 0.000 1.150 91 Y N 0.737 120.980 120.300 -0.095 0.000 2.331 91 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 91 Y C 1.194 176.700 175.900 -0.657 0.000 0.992 91 Y CA 0.229 58.034 58.100 -0.492 0.000 1.121 91 Y CB 1.809 40.008 38.460 -0.436 0.000 1.184 91 Y HN 0.060 nan 8.280 nan 0.000 0.469 92 G N 3.826 111.973 108.800 -1.088 0.000 2.362 92 G HA2 0.068 4.028 3.960 0.000 0.000 0.656 92 G HA3 0.068 4.028 3.960 0.000 0.000 0.656 92 G C -3.462 171.280 174.900 -0.264 0.000 1.376 92 G CA -1.412 43.190 45.100 -0.830 0.000 0.971 92 G HN 0.337 nan 8.290 nan 0.000 0.636 93 P HA 0.693 nan 4.420 nan 0.000 0.278 93 P C -0.363 176.845 177.300 -0.154 0.000 1.266 93 P CA -0.560 62.575 63.100 0.058 0.000 0.807 93 P CB 1.305 33.129 31.700 0.206 0.000 1.094 94 I N 0.256 120.695 120.570 -0.218 0.000 2.466 94 I HA 0.381 4.551 4.170 0.000 0.000 0.289 94 I C -0.080 175.916 176.117 -0.202 0.000 1.026 94 I CA -1.051 60.007 61.300 -0.405 0.000 1.078 94 I CB 2.173 39.635 38.000 -0.897 0.000 1.249 94 I HN 0.132 nan 8.210 nan 0.000 0.429 95 V N 1.580 121.386 119.914 -0.179 0.000 2.962 95 V HA 0.798 4.918 4.120 0.000 0.000 0.313 95 V C -0.555 175.471 176.094 -0.113 0.000 1.099 95 V CA -0.323 61.902 62.300 -0.125 0.000 0.971 95 V CB 1.992 33.735 31.823 -0.133 0.000 1.028 95 V HN 0.712 nan 8.190 nan 0.000 0.430 96 T N 2.976 117.445 114.554 -0.143 0.000 2.916 96 T HA 0.735 5.085 4.350 0.000 0.000 0.298 96 T C -1.377 173.226 174.700 -0.161 0.000 1.031 96 T CA -0.250 61.859 62.100 0.016 0.000 0.993 96 T CB 1.336 70.377 68.868 0.289 0.000 1.045 96 T HN 0.685 nan 8.240 nan 0.000 0.454 97 Y N 0.436 120.814 120.300 0.131 0.000 2.587 97 Y HA 0.791 5.342 4.550 0.000 0.000 0.337 97 Y C -0.095 175.926 175.900 0.202 0.000 1.065 97 Y CA -1.105 57.094 58.100 0.164 0.000 1.126 97 Y CB 1.733 40.269 38.460 0.128 0.000 1.279 97 Y HN 0.460 nan 8.280 nan 0.000 0.489 98 V N 2.717 122.806 119.914 0.293 0.000 2.789 98 V HA 0.848 4.968 4.120 0.000 0.000 0.311 98 V C -1.460 174.597 176.094 -0.061 0.000 1.073 98 V CA -0.715 61.523 62.300 -0.103 0.000 0.921 98 V CB 1.959 33.422 31.823 -0.600 0.000 1.009 98 V HN 0.665 nan 8.190 nan 0.000 0.426 99 V N 2.543 122.295 119.914 -0.271 0.000 2.925 99 V HA 0.695 4.815 4.120 0.000 0.000 0.311 99 V C -0.523 175.466 176.094 -0.175 0.000 1.104 99 V CA -0.757 61.253 62.300 -0.484 0.000 0.954 99 V CB 1.759 32.822 31.823 -1.267 0.000 1.022 99 V HN 0.991 nan 8.190 nan 0.000 0.427 100 E N 1.635 121.748 120.200 -0.144 0.000 2.313 100 E HA 0.464 4.814 4.350 0.000 0.000 0.272 100 E C -1.006 175.440 176.600 -0.256 0.000 1.038 100 E CA -0.545 55.708 56.400 -0.244 0.000 0.863 100 E CB 1.368 30.914 29.700 -0.258 0.000 1.060 100 E HN 0.951 nan 8.360 nan 0.000 0.402 101 c N 2.702 121.154 118.600 -0.246 0.000 2.350 101 c HA 0.302 4.872 4.570 0.000 0.000 0.348 101 c C 0.492 174.493 174.090 -0.149 0.000 1.260 101 c CA -0.661 55.577 56.329 -0.151 0.000 1.966 101 c CB 0.727 43.190 42.510 -0.078 0.000 2.380 101 c HN 0.639 nan 8.230 nan 0.000 0.535 102 S N 2.263 117.898 115.700 -0.109 0.000 2.422 102 S HA 0.513 4.983 4.470 0.000 0.000 0.283 102 S C 0.652 175.211 174.600 -0.069 0.000 1.163 102 S CA 0.984 59.131 58.200 -0.089 0.000 1.054 102 S CB -0.649 62.507 63.200 -0.073 0.000 0.967 102 S HN 1.768 nan 8.310 nan 0.000 0.499 103 G N 3.675 112.434 108.800 -0.068 0.000 2.553 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 103 G C 0.053 174.924 174.900 -0.049 0.000 1.277 103 G CA -0.197 44.872 45.100 -0.052 0.000 0.910 103 G HN 1.335 nan 8.290 nan 0.000 0.576 104 S N -0.984 114.696 115.700 -0.033 0.000 2.549 104 S HA 0.303 4.773 4.470 0.000 0.000 0.279 104 S C 1.668 176.262 174.600 -0.009 0.000 1.321 104 S CA 0.283 58.472 58.200 -0.019 0.000 1.054 104 S CB 0.307 63.496 63.200 -0.018 0.000 0.899 104 S HN 1.172 nan 8.310 nan 0.000 0.497 105 c N 3.491 122.104 118.600 0.023 0.000 2.422 105 c HA -0.033 4.537 4.570 0.000 0.000 0.286 105 c C 2.765 176.865 174.090 0.017 0.000 1.412 105 c CA 1.113 57.486 56.329 0.072 0.000 1.786 105 c CB -1.978 40.634 42.510 0.171 0.000 1.835 105 c HN 1.039 nan 8.230 nan 0.000 0.533 106 T N -1.571 112.973 114.554 -0.017 0.000 3.051 106 T HA -0.104 4.247 4.350 0.000 0.000 0.269 106 T C 1.164 175.791 174.700 -0.122 0.000 1.127 106 T CA 1.891 63.943 62.100 -0.080 0.000 1.107 106 T CB -0.489 68.350 68.868 -0.049 0.000 0.898 106 T HN 0.645 nan 8.240 nan 0.000 0.517 107 T N -1.504 112.998 114.554 -0.086 0.000 3.275 107 T HA 0.443 4.793 4.350 0.000 0.000 0.298 107 T C 0.157 174.820 174.700 -0.061 0.000 0.988 107 T CA -0.493 61.557 62.100 -0.084 0.000 0.936 107 T CB -0.161 68.670 68.868 -0.062 0.000 1.159 107 T HN 0.208 nan 8.240 nan 0.000 0.519 108 V N 2.381 122.268 119.914 -0.045 0.000 2.924 108 V HA 0.312 4.432 4.120 0.000 0.000 0.305 108 V C 0.311 176.418 176.094 0.022 0.000 1.073 108 V CA -0.564 61.739 62.300 0.005 0.000 1.098 108 V CB 0.813 32.675 31.823 0.065 0.000 1.000 108 V HN 0.723 nan 8.190 nan 0.000 0.484 109 N N 4.083 122.804 118.700 0.035 0.000 2.415 109 N HA 0.144 4.884 4.740 0.000 0.000 0.246 109 N C 1.308 176.890 175.510 0.119 0.000 1.078 109 N CA -0.291 52.794 53.050 0.058 0.000 0.942 109 N CB 0.495 38.999 38.487 0.028 0.000 1.140 109 N HN 0.784 nan 8.380 nan 0.000 0.501 110 K N 2.883 123.415 120.400 0.221 0.000 2.211 110 K HA -0.209 4.111 4.320 0.000 0.000 0.204 110 K C 0.555 177.272 176.600 0.195 0.000 1.047 110 K CA 1.523 58.007 56.287 0.329 0.000 0.935 110 K CB -0.207 32.597 32.500 0.506 0.000 0.728 110 K HN 0.571 nan 8.250 nan 0.000 0.452 111 N N 0.682 119.461 118.700 0.132 0.000 2.453 111 N HA -0.046 4.694 4.740 0.000 0.000 0.183 111 N C 0.752 176.286 175.510 0.040 0.000 1.041 111 N CA 0.610 53.712 53.050 0.087 0.000 0.900 111 N CB 0.026 38.552 38.487 0.066 0.000 0.961 111 N HN 0.289 nan 8.380 nan 0.000 0.443 112 N N 0.291 119.002 118.700 0.018 0.000 2.280 112 N HA 0.112 4.852 4.740 0.000 0.000 0.192 112 N C -0.258 175.189 175.510 -0.106 0.000 1.109 112 N CA 0.080 53.109 53.050 -0.035 0.000 0.855 112 N CB 0.438 38.906 38.487 -0.033 0.000 0.974 112 N HN 0.199 nan 8.380 nan 0.000 0.482 113 L N 1.363 122.505 121.223 -0.135 0.000 2.426 113 L HA 0.191 4.531 4.340 0.000 0.000 0.271 113 L C 0.460 177.005 176.870 -0.541 0.000 1.169 113 L CA 0.155 54.753 54.840 -0.403 0.000 0.836 113 L CB 0.554 42.293 42.059 -0.533 0.000 1.112 113 L HN -0.160 nan 8.230 nan 0.000 0.465 114 R N 2.469 122.566 120.500 -0.671 0.000 2.476 114 R HA 0.346 4.686 4.340 0.000 0.000 0.305 114 R C -1.637 174.297 176.300 -0.609 0.000 0.965 114 R CA -0.645 55.157 56.100 -0.496 0.000 0.867 114 R CB 1.439 31.581 30.300 -0.263 0.000 1.176 114 R HN 0.431 nan 8.270 nan 0.000 0.447 115 W N 2.154 123.361 121.300 -0.155 0.000 2.469 115 W HA 0.483 5.143 4.660 0.000 0.000 0.320 115 W C -0.287 176.200 176.519 -0.053 0.000 1.086 115 W CA -0.710 56.553 57.345 -0.137 0.000 1.211 115 W CB 1.452 30.729 29.460 -0.305 0.000 1.298 115 W HN 0.102 nan 8.180 nan 0.000 0.525 116 V N 3.513 123.564 119.914 0.229 0.000 2.409 116 V HA 0.230 4.350 4.120 0.000 0.000 0.291 116 V C 0.075 176.345 176.094 0.295 0.000 1.020 116 V CA -1.701 60.685 62.300 0.144 0.000 0.848 116 V CB 1.317 33.038 31.823 -0.168 0.000 0.990 116 V HN 0.429 nan 8.190 nan 0.000 0.430 117 K N 4.566 125.134 120.400 0.280 0.000 2.379 117 K HA 0.264 4.585 4.320 0.000 0.000 0.284 117 K C 0.759 177.422 176.600 0.105 0.000 1.044 117 K CA -0.040 56.251 56.287 0.006 0.000 0.974 117 K CB 0.498 32.961 32.500 -0.061 0.000 0.962 117 K HN 0.807 nan 8.250 nan 0.000 0.474 118 I N 0.370 120.986 120.570 0.077 0.000 4.227 118 I HA 0.206 4.376 4.170 0.000 0.000 0.334 118 I C -0.088 176.107 176.117 0.130 0.000 1.341 118 I CA -0.401 61.008 61.300 0.182 0.000 1.123 118 I CB 0.651 38.810 38.000 0.265 0.000 1.097 118 I HN 0.419 nan 8.210 nan 0.000 0.399 119 Q N 2.985 122.826 119.800 0.068 0.000 2.352 119 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 119 Q C -1.908 174.125 176.000 0.055 0.000 1.006 119 Q CA -0.256 55.613 55.803 0.110 0.000 0.880 119 Q CB 2.786 31.654 28.738 0.217 0.000 1.392 119 Q HN 0.657 nan 8.270 nan 0.000 0.401 120 E N 1.688 121.944 120.200 0.094 0.000 2.352 120 E HA 0.873 5.223 4.350 0.000 0.000 0.280 120 E C -1.846 174.832 176.600 0.130 0.000 0.930 120 E CA -1.042 55.403 56.400 0.075 0.000 0.765 120 E CB 1.854 31.574 29.700 0.033 0.000 1.219 120 E HN 0.591 nan 8.360 nan 0.000 0.434 121 A N 1.706 124.604 122.820 0.131 0.000 2.459 121 A HA 0.812 5.132 4.320 0.000 0.000 0.296 121 A C -0.322 177.336 177.584 0.123 0.000 1.039 121 A CA -0.073 52.055 52.037 0.152 0.000 0.698 121 A CB 1.709 20.891 19.000 0.303 0.000 1.261 121 A HN 0.800 nan 8.150 nan 0.000 0.405 122 G N 0.449 109.302 108.800 0.088 0.000 3.414 122 G HA2 0.558 4.518 3.960 0.000 0.000 0.196 122 G HA3 0.558 4.518 3.960 0.000 0.000 0.196 122 G C -0.320 174.463 174.900 -0.195 0.000 1.486 122 G CA -0.249 44.921 45.100 0.117 0.000 0.811 122 G HN 0.952 nan 8.290 nan 0.000 0.704 123 I N 1.289 121.403 120.570 -0.759 0.000 2.412 123 I HA 0.346 4.516 4.170 0.000 0.000 0.296 123 I C -0.766 174.854 176.117 -0.827 0.000 0.987 123 I CA -0.944 59.678 61.300 -1.130 0.000 1.180 123 I CB 1.716 38.553 38.000 -1.938 0.000 1.340 123 I HN 0.319 nan 8.210 nan 0.000 0.455 124 N N 6.199 124.564 118.700 -0.559 0.000 2.430 124 N HA 0.011 4.751 4.740 0.000 0.000 0.265 124 N C 0.137 175.434 175.510 -0.356 0.000 1.100 124 N CA 0.283 53.088 53.050 -0.408 0.000 0.961 124 N CB 0.680 39.043 38.487 -0.207 0.000 1.075 124 N HN 0.502 nan 8.380 nan 0.000 0.478 125 Y N 2.521 122.740 120.300 -0.134 0.000 2.293 125 Y HA -0.049 4.502 4.550 0.000 0.000 0.291 125 Y C 2.302 178.154 175.900 -0.080 0.000 1.137 125 Y CA 0.785 58.816 58.100 -0.114 0.000 1.202 125 Y CB -0.283 38.133 38.460 -0.074 0.000 0.990 125 Y HN 0.651 nan 8.280 nan 0.000 0.537 126 N N -0.232 118.509 118.700 0.068 0.000 2.354 126 N HA -0.117 4.623 4.740 0.000 0.000 0.179 126 N C 1.512 177.024 175.510 0.003 0.000 1.021 126 N CA 1.720 54.791 53.050 0.035 0.000 0.887 126 N CB 0.165 38.668 38.487 0.027 0.000 0.974 126 N HN 0.479 nan 8.380 nan 0.000 0.437 127 T N -2.888 111.647 114.554 -0.030 0.000 3.014 127 T HA 0.112 4.462 4.350 0.000 0.000 0.250 127 T C 0.583 175.254 174.700 -0.049 0.000 1.060 127 T CA -0.004 62.075 62.100 -0.035 0.000 1.040 127 T CB 0.300 69.142 68.868 -0.043 0.000 0.971 127 T HN 0.051 nan 8.240 nan 0.000 0.497 128 Q N 0.056 119.802 119.800 -0.089 0.000 2.481 128 Q HA -0.118 4.222 4.340 0.000 0.000 0.258 128 Q C -0.581 175.305 176.000 -0.189 0.000 0.961 128 Q CA 0.394 56.119 55.803 -0.130 0.000 1.121 128 Q CB -2.553 26.172 28.738 -0.022 0.000 1.503 128 Q HN 0.575 nan 8.270 nan 0.000 0.544 129 V N 0.503 120.298 119.914 -0.198 0.000 2.407 129 V HA 0.334 4.454 4.120 0.000 0.000 0.278 129 V C 0.559 176.523 176.094 -0.218 0.000 1.037 129 V CA -0.532 61.685 62.300 -0.139 0.000 0.900 129 V CB 0.791 32.581 31.823 -0.055 0.000 0.983 129 V HN 0.212 nan 8.190 nan 0.000 0.459 130 W N 2.419 123.651 121.300 -0.114 0.000 2.215 130 W HA 0.496 5.156 4.660 0.000 0.000 0.342 130 W C 1.462 177.933 176.519 -0.080 0.000 1.237 130 W CA 0.151 57.426 57.345 -0.116 0.000 1.283 130 W CB 0.911 30.294 29.460 -0.128 0.000 1.131 130 W HN 0.682 nan 8.180 nan 0.000 0.606 131 A N 1.108 124.056 122.820 0.213 0.000 1.917 131 A HA -0.309 4.011 4.320 0.000 0.000 0.219 131 A C 1.773 179.314 177.584 -0.072 0.000 1.182 131 A CA 1.980 54.055 52.037 0.064 0.000 0.633 131 A CB -0.637 18.290 19.000 -0.121 0.000 0.819 131 A HN 0.838 nan 8.150 nan 0.000 0.448 132 Q N -1.636 118.127 119.800 -0.062 0.000 2.167 132 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 132 Q C 2.270 178.306 176.000 0.060 0.000 0.970 132 Q CA 1.483 57.232 55.803 -0.090 0.000 0.855 132 Q CB -0.106 28.633 28.738 0.002 0.000 0.911 132 Q HN 0.780 nan 8.270 nan 0.000 0.438 133 Q N 1.109 120.963 119.800 0.089 0.000 2.084 133 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 133 Q C 1.170 177.237 176.000 0.112 0.000 0.978 133 Q CA 1.717 57.567 55.803 0.078 0.000 0.844 133 Q CB -0.021 28.741 28.738 0.040 0.000 0.898 133 Q HN 0.287 nan 8.270 nan 0.000 0.426 134 D N -0.147 120.348 120.400 0.158 0.000 2.117 134 D HA -0.164 4.476 4.640 0.000 0.000 0.197 134 D C 1.843 178.322 176.300 0.298 0.000 0.987 134 D CA 1.075 55.214 54.000 0.232 0.000 0.829 134 D CB -0.331 40.673 40.800 0.340 0.000 0.961 134 D HN 0.290 nan 8.370 nan 0.000 0.460 135 L N 0.945 122.357 121.223 0.316 0.000 2.013 135 L HA -0.181 4.160 4.340 0.000 0.000 0.212 135 L C 2.194 179.173 176.870 0.181 0.000 1.073 135 L CA 1.488 56.487 54.840 0.266 0.000 0.753 135 L CB -0.521 41.500 42.059 -0.064 0.000 0.890 135 L HN -0.004 nan 8.230 nan 0.000 0.432 136 I N -0.054 120.605 120.570 0.148 0.000 2.163 136 I HA -0.338 3.832 4.170 0.000 0.000 0.243 136 I C 1.991 178.178 176.117 0.116 0.000 1.085 136 I CA 1.526 62.910 61.300 0.140 0.000 1.347 136 I CB -0.601 37.469 38.000 0.117 0.000 1.044 136 I HN 0.398 nan 8.210 nan 0.000 0.408 137 N N 0.609 119.373 118.700 0.107 0.000 2.364 137 N HA -0.175 4.565 4.740 0.000 0.000 0.183 137 N C 1.350 176.913 175.510 0.088 0.000 1.022 137 N CA 0.998 54.098 53.050 0.084 0.000 0.883 137 N CB -0.240 38.291 38.487 0.073 0.000 0.965 137 N HN 0.518 nan 8.380 nan 0.000 0.438 138 Q N -0.400 119.472 119.800 0.119 0.000 2.247 138 Q HA 0.252 4.592 4.340 0.000 0.000 0.205 138 Q C 0.260 176.333 176.000 0.122 0.000 0.896 138 Q CA -0.114 55.755 55.803 0.110 0.000 0.950 138 Q CB 0.322 29.137 28.738 0.128 0.000 1.054 138 Q HN 0.331 nan 8.270 nan 0.000 0.482 139 G N 1.891 110.764 108.800 0.122 0.000 2.246 139 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 139 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 139 G C 0.056 175.058 174.900 0.171 0.000 1.055 139 G CA 0.229 45.404 45.100 0.126 0.000 0.851 139 G HN 0.519 nan 8.290 nan 0.000 0.500 140 N N -1.905 116.915 118.700 0.200 0.000 2.782 140 N HA -0.149 4.591 4.740 0.000 0.000 0.251 140 N C 0.226 175.948 175.510 0.354 0.000 1.101 140 N CA 1.979 55.183 53.050 0.257 0.000 0.764 140 N CB -0.678 37.979 38.487 0.283 0.000 1.122 140 N HN 0.913 nan 8.380 nan 0.000 0.561 141 K N -0.494 120.098 120.400 0.320 0.000 2.207 141 K HA 0.456 4.776 4.320 0.000 0.000 0.255 141 K C -0.853 176.015 176.600 0.447 0.000 0.941 141 K CA -0.562 55.932 56.287 0.346 0.000 0.825 141 K CB 1.969 34.588 32.500 0.198 0.000 1.119 141 K HN 0.129 nan 8.250 nan 0.000 0.430 142 W N 2.921 124.375 121.300 0.257 0.000 2.715 142 W HA 0.226 4.886 4.660 -0.000 0.000 0.331 142 W C -1.114 175.511 176.519 0.176 0.000 1.031 142 W CA -0.482 57.002 57.345 0.230 0.000 1.237 142 W CB 2.111 31.783 29.460 0.354 0.000 1.378 142 W HN 0.465 nan 8.180 nan 0.000 0.454 143 T N 4.162 118.468 114.554 -0.414 0.000 2.806 143 T HA 0.429 4.779 4.350 0.000 0.000 0.290 143 T C -0.388 174.210 174.700 -0.169 0.000 0.966 143 T CA -0.213 61.731 62.100 -0.261 0.000 1.060 143 T CB 1.705 70.404 68.868 -0.282 0.000 0.927 143 T HN 0.159 nan 8.240 nan 0.000 0.485 144 V N 3.679 123.588 119.914 -0.009 0.000 2.623 144 V HA 0.425 4.545 4.120 0.000 0.000 0.304 144 V C -0.049 176.057 176.094 0.021 0.000 1.054 144 V CA -1.064 61.297 62.300 0.102 0.000 0.882 144 V CB 2.058 34.069 31.823 0.315 0.000 1.002 144 V HN 0.743 nan 8.190 nan 0.000 0.424 145 K N 4.567 124.990 120.400 0.038 0.000 2.201 145 K HA 0.567 4.887 4.320 0.000 0.000 0.278 145 K C -0.560 176.083 176.600 0.071 0.000 1.027 145 K CA -0.555 55.742 56.287 0.018 0.000 0.909 145 K CB 0.883 33.386 32.500 0.007 0.000 1.062 145 K HN 0.626 nan 8.250 nan 0.000 0.465 146 I N 7.009 127.610 120.570 0.051 0.000 2.452 146 I HA 0.101 4.271 4.170 0.000 0.000 0.287 146 I C -1.976 174.203 176.117 0.103 0.000 1.079 146 I CA -2.232 59.146 61.300 0.130 0.000 1.387 146 I CB 0.834 38.891 38.000 0.095 0.000 1.404 146 I HN 0.429 nan 8.210 nan 0.000 0.522 147 P HA -0.006 nan 4.420 nan 0.000 0.262 147 P C 0.402 177.725 177.300 0.038 0.000 1.182 147 P CA 0.385 63.515 63.100 0.050 0.000 0.761 147 P CB 0.604 32.336 31.700 0.053 0.000 0.795 148 S N 1.675 117.371 115.700 -0.006 0.000 2.419 148 S HA -0.136 4.334 4.470 0.000 0.000 0.233 148 S C 1.751 176.360 174.600 0.015 0.000 1.016 148 S CA 1.702 59.904 58.200 0.004 0.000 0.974 148 S CB -0.559 62.632 63.200 -0.015 0.000 0.786 148 S HN 0.663 nan 8.310 nan 0.000 0.492 149 S N 0.704 116.398 115.700 -0.009 0.000 2.527 149 S HA 0.138 4.608 4.470 0.000 0.000 0.222 149 S C 0.511 175.185 174.600 0.124 0.000 0.985 149 S CA -0.281 57.931 58.200 0.021 0.000 0.921 149 S CB -0.440 62.726 63.200 -0.057 0.000 0.772 149 S HN 0.282 nan 8.310 nan 0.000 0.529 150 L N 4.701 126.022 121.223 0.164 0.000 2.534 150 L HA 0.224 4.564 4.340 0.000 0.000 0.271 150 L C 0.600 177.568 176.870 0.164 0.000 1.178 150 L CA -0.277 54.690 54.840 0.212 0.000 0.907 150 L CB 0.128 42.266 42.059 0.131 0.000 1.164 150 L HN 0.387 nan 8.230 nan 0.000 0.482 151 R N 5.532 126.149 120.500 0.195 0.000 2.694 151 R HA 0.356 4.696 4.340 0.000 0.000 0.268 151 R C -2.351 174.098 176.300 0.249 0.000 1.061 151 R CA -1.407 54.804 56.100 0.185 0.000 1.133 151 R CB -0.576 29.820 30.300 0.161 0.000 1.020 151 R HN 0.441 nan 8.270 nan 0.000 0.475 152 P HA 0.107 nan 4.420 nan 0.000 0.266 152 P C -0.376 177.050 177.300 0.210 0.000 1.193 152 P CA 0.423 63.651 63.100 0.212 0.000 0.770 152 P CB 0.775 32.550 31.700 0.125 0.000 0.836 153 G N 1.193 110.112 108.800 0.198 0.000 2.328 153 G HA2 0.187 4.147 3.960 0.000 0.000 0.295 153 G HA3 0.187 4.147 3.960 0.000 0.000 0.295 153 G C -1.786 172.961 174.900 -0.254 0.000 1.413 153 G CA -0.717 44.294 45.100 -0.148 0.000 0.817 153 G HN 0.354 nan 8.290 nan 0.000 0.546 154 N N 0.281 118.725 118.700 -0.427 0.000 2.426 154 N HA 0.592 5.332 4.740 0.000 0.000 0.257 154 N C -1.302 173.946 175.510 -0.438 0.000 1.002 154 N CA 0.064 52.971 53.050 -0.239 0.000 0.942 154 N CB 1.006 39.420 38.487 -0.122 0.000 1.112 154 N HN 0.416 nan 8.380 nan 0.000 0.499 155 Y N -0.388 119.969 120.300 0.096 0.000 2.602 155 Y HA 0.558 5.108 4.550 0.000 0.000 0.342 155 Y C 0.154 176.136 175.900 0.137 0.000 1.029 155 Y CA -1.063 57.052 58.100 0.026 0.000 1.080 155 Y CB 1.466 39.880 38.460 -0.077 0.000 1.284 155 Y HN 0.050 nan 8.280 nan 0.000 0.485 156 V N 2.199 122.245 119.914 0.221 0.000 2.555 156 V HA 0.419 4.539 4.120 0.000 0.000 0.302 156 V C -1.021 175.215 176.094 0.237 0.000 1.038 156 V CA -1.067 61.427 62.300 0.324 0.000 0.887 156 V CB 1.394 33.409 31.823 0.321 0.000 0.991 156 V HN 0.519 nan 8.190 nan 0.000 0.434 157 F N 3.335 123.462 119.950 0.296 0.000 2.436 157 F HA 0.611 5.138 4.527 0.000 0.000 0.340 157 F C 0.470 176.357 175.800 0.145 0.000 1.113 157 F CA -0.498 57.674 58.000 0.287 0.000 1.022 157 F CB 1.536 40.691 39.000 0.259 0.000 1.128 157 F HN 0.305 nan 8.300 nan 0.000 0.466 158 R N 3.077 123.698 120.500 0.200 0.000 2.275 158 R HA 0.284 4.624 4.340 0.000 0.000 0.326 158 R C -1.538 174.758 176.300 -0.007 0.000 0.973 158 R CA -0.672 55.337 56.100 -0.152 0.000 0.854 158 R CB 0.368 30.188 30.300 -0.800 0.000 1.156 158 R HN 0.753 nan 8.270 nan 0.000 0.487 159 H N 2.267 121.193 119.070 -0.239 0.000 2.467 159 H HA 0.331 4.887 4.556 0.000 0.000 0.326 159 H C -1.351 173.910 175.328 -0.112 0.000 1.094 159 H CA -0.324 55.529 56.048 -0.325 0.000 1.253 159 H CB 1.246 30.387 29.762 -1.035 0.000 1.439 159 H HN 0.658 nan 8.280 nan 0.000 0.479 160 E N 5.462 125.412 120.200 -0.417 0.000 2.290 160 E HA 0.316 4.666 4.350 0.000 0.000 0.274 160 E C -1.435 174.948 176.600 -0.362 0.000 0.889 160 E CA -0.752 55.515 56.400 -0.221 0.000 0.760 160 E CB 1.295 30.972 29.700 -0.037 0.000 1.206 160 E HN 0.608 nan 8.360 nan 0.000 0.419 161 L N 4.653 125.678 121.223 -0.330 0.000 2.295 161 L HA 0.423 4.763 4.340 0.000 0.000 0.285 161 L C -0.658 176.165 176.870 -0.077 0.000 1.035 161 L CA -0.981 53.610 54.840 -0.416 0.000 0.806 161 L CB 0.925 42.462 42.059 -0.870 0.000 1.214 161 L HN 0.470 nan 8.230 nan 0.000 0.426 162 L N 3.941 125.098 121.223 -0.109 0.000 2.371 162 L HA 0.428 4.768 4.340 0.000 0.000 0.262 162 L C 0.493 177.331 176.870 -0.054 0.000 1.054 162 L CA 0.072 54.871 54.840 -0.069 0.000 0.924 162 L CB 1.182 43.151 42.059 -0.151 0.000 1.295 162 L HN 0.645 nan 8.230 nan 0.000 0.441 163 A N 2.077 124.939 122.820 0.070 0.000 2.444 163 A HA 0.595 4.915 4.320 0.000 0.000 0.273 163 A C 0.997 178.471 177.584 -0.183 0.000 1.136 163 A CA 0.348 52.407 52.037 0.038 0.000 0.799 163 A CB 0.406 19.478 19.000 0.120 0.000 1.081 163 A HN 0.770 nan 8.150 nan 0.000 0.509 164 A N 2.671 125.362 122.820 -0.216 0.000 2.503 164 A HA 0.240 4.560 4.320 0.000 0.000 0.263 164 A C 1.394 178.663 177.584 -0.525 0.000 1.258 164 A CA 0.386 52.192 52.037 -0.384 0.000 0.936 164 A CB -0.569 18.223 19.000 -0.347 0.000 1.070 164 A HN 1.019 nan 8.150 nan 0.000 0.522 165 H N -1.096 117.748 119.070 -0.377 0.000 2.457 165 H HA -0.076 4.481 4.556 0.000 0.000 0.297 165 H C 1.424 176.582 175.328 -0.284 0.000 1.092 165 H CA 1.531 57.356 56.048 -0.373 0.000 1.309 165 H CB -0.493 29.184 29.762 -0.142 0.000 1.382 165 H HN 0.312 nan 8.280 nan 0.000 0.535 166 G N -0.268 108.101 108.800 -0.718 0.000 3.337 166 G HA2 0.339 4.299 3.960 0.000 0.000 0.246 166 G HA3 0.339 4.299 3.960 0.000 0.000 0.246 166 G C 1.529 176.182 174.900 -0.413 0.000 1.131 166 G CA 0.239 45.056 45.100 -0.471 0.000 0.773 166 G HN 0.615 nan 8.290 nan 0.000 0.544 167 A N 0.998 123.516 122.820 -0.502 0.000 2.168 167 A HA 0.100 4.420 4.320 0.000 0.000 0.215 167 A C 2.499 179.852 177.584 -0.384 0.000 1.152 167 A CA 1.634 53.403 52.037 -0.446 0.000 0.716 167 A CB -0.273 18.403 19.000 -0.540 0.000 0.794 167 A HN 0.634 nan 8.150 nan 0.000 0.465 168 S N -0.706 114.772 115.700 -0.370 0.000 2.515 168 S HA 0.075 4.546 4.470 0.000 0.000 0.231 168 S C 0.754 175.271 174.600 -0.138 0.000 0.987 168 S CA 0.579 58.640 58.200 -0.232 0.000 0.936 168 S CB -0.262 62.835 63.200 -0.173 0.000 0.766 168 S HN 0.280 nan 8.310 nan 0.000 0.528 169 S N 1.778 117.388 115.700 -0.149 0.000 2.525 169 S HA 0.744 5.214 4.470 0.000 0.000 0.290 169 S C 0.108 174.643 174.600 -0.109 0.000 1.152 169 S CA -0.535 57.598 58.200 -0.111 0.000 1.072 169 S CB 1.416 64.550 63.200 -0.110 0.000 1.027 169 S HN 0.675 nan 8.310 nan 0.000 0.500 170 A N 2.569 125.342 122.820 -0.079 0.000 2.567 170 A HA 0.217 4.537 4.320 0.000 0.000 0.240 170 A C 1.111 178.633 177.584 -0.102 0.000 1.053 170 A CA 0.243 52.235 52.037 -0.076 0.000 0.755 170 A CB -0.667 18.300 19.000 -0.055 0.000 0.978 170 A HN 1.108 nan 8.150 nan 0.000 0.507 171 N N 0.490 119.114 118.700 -0.127 0.000 2.828 171 N HA -0.200 4.540 4.740 0.000 0.000 0.248 171 N C 0.994 176.392 175.510 -0.186 0.000 1.044 171 N CA 1.014 53.965 53.050 -0.165 0.000 0.851 171 N CB -1.155 37.256 38.487 -0.127 0.000 1.136 171 N HN 0.960 nan 8.380 nan 0.000 0.572 172 G N 0.277 108.955 108.800 -0.203 0.000 2.539 172 G HA2 0.025 3.985 3.960 0.000 0.000 0.215 172 G HA3 0.025 3.985 3.960 0.000 0.000 0.215 172 G C 0.673 175.345 174.900 -0.380 0.000 1.141 172 G CA 0.388 45.325 45.100 -0.273 0.000 0.806 172 G HN 0.318 nan 8.290 nan 0.000 0.533 173 M N 1.523 120.940 119.600 -0.305 0.000 2.250 173 M HA 0.200 4.680 4.480 0.000 0.000 0.337 173 M C -0.170 175.895 176.300 -0.392 0.000 1.161 173 M CA 0.160 55.279 55.300 -0.301 0.000 1.088 173 M CB 0.399 32.923 32.600 -0.125 0.000 1.639 173 M HN 0.138 nan 8.290 nan 0.000 0.447 174 Q N 4.305 123.832 119.800 -0.454 0.000 2.357 174 Q HA 0.414 4.754 4.340 0.000 0.000 0.266 174 Q C -1.123 174.707 176.000 -0.283 0.000 1.021 174 Q CA -0.400 55.043 55.803 -0.599 0.000 0.784 174 Q CB 1.002 29.182 28.738 -0.930 0.000 1.243 174 Q HN 0.704 nan 8.270 nan 0.000 0.465 175 N N 2.067 120.640 118.700 -0.211 0.000 2.456 175 N HA 0.274 5.014 4.740 0.000 0.000 0.288 175 N C -1.215 174.169 175.510 -0.210 0.000 1.059 175 N CA -0.236 52.747 53.050 -0.111 0.000 0.946 175 N CB 1.036 39.510 38.487 -0.022 0.000 1.150 175 N HN 0.482 nan 8.380 nan 0.000 0.479 176 Y N 1.658 122.014 120.300 0.093 0.000 2.837 176 Y HA 0.273 4.823 4.550 0.000 0.000 0.356 176 Y C -2.095 173.936 175.900 0.218 0.000 1.035 176 Y CA -1.840 56.406 58.100 0.244 0.000 1.165 176 Y CB 0.956 39.613 38.460 0.327 0.000 1.147 176 Y HN 0.366 nan 8.280 nan 0.000 0.628 177 P HA 0.185 nan 4.420 nan 0.000 0.284 177 P C -0.803 176.581 177.300 0.139 0.000 1.253 177 P CA -0.334 62.816 63.100 0.084 0.000 0.800 177 P CB 1.675 33.323 31.700 -0.087 0.000 0.961 178 Q N 1.467 121.264 119.800 -0.005 0.000 2.305 178 Q HA 0.374 4.714 4.340 0.000 0.000 0.271 178 Q C -1.076 174.832 176.000 -0.153 0.000 1.046 178 Q CA -0.268 55.494 55.803 -0.069 0.000 0.798 178 Q CB 2.242 30.866 28.738 -0.190 0.000 1.286 178 Q HN 0.478 nan 8.270 nan 0.000 0.435 179 c N 1.956 120.440 118.600 -0.194 0.000 2.411 179 c HA 0.874 5.444 4.570 0.000 0.000 0.330 179 c C 0.190 174.233 174.090 -0.079 0.000 1.224 179 c CA -0.636 55.489 56.329 -0.340 0.000 1.770 179 c CB 1.141 43.024 42.510 -1.045 0.000 2.297 179 c HN 0.623 nan 8.230 nan 0.000 0.507 180 V N 1.539 121.505 119.914 0.087 0.000 2.841 180 V HA 0.609 4.729 4.120 0.000 0.000 0.310 180 V C -0.971 175.360 176.094 0.395 0.000 1.090 180 V CA -0.637 61.816 62.300 0.254 0.000 0.930 180 V CB 1.844 33.618 31.823 -0.081 0.000 1.014 180 V HN 0.782 nan 8.190 nan 0.000 0.425 181 N N 4.085 123.076 118.700 0.486 0.000 2.408 181 N HA 0.618 5.358 4.740 0.000 0.000 0.257 181 N C -0.792 174.944 175.510 0.377 0.000 1.064 181 N CA 0.043 53.368 53.050 0.458 0.000 0.952 181 N CB 1.170 39.891 38.487 0.390 0.000 1.093 181 N HN 0.799 nan 8.380 nan 0.000 0.490 182 I N 1.276 122.108 120.570 0.436 0.000 2.468 182 I HA 0.339 4.509 4.170 0.000 0.000 0.284 182 I C -0.035 176.345 176.117 0.438 0.000 1.038 182 I CA -0.992 60.532 61.300 0.373 0.000 1.083 182 I CB 1.692 39.819 38.000 0.212 0.000 1.223 182 I HN 0.333 nan 8.210 nan 0.000 0.443 183 A N 6.281 129.286 122.820 0.308 0.000 2.401 183 A HA 0.653 4.973 4.320 0.000 0.000 0.259 183 A C -0.218 177.553 177.584 0.312 0.000 1.103 183 A CA -0.219 51.992 52.037 0.291 0.000 0.789 183 A CB 0.624 19.729 19.000 0.175 0.000 1.035 183 A HN 0.476 nan 8.150 nan 0.000 0.491 184 V N 2.536 122.689 119.914 0.397 0.000 2.483 184 V HA 0.659 4.779 4.120 0.000 0.000 0.295 184 V C 0.695 176.928 176.094 0.231 0.000 1.035 184 V CA 0.214 62.704 62.300 0.317 0.000 0.896 184 V CB 1.626 33.651 31.823 0.336 0.000 0.986 184 V HN 1.203 nan 8.190 nan 0.000 0.447 185 T N 0.714 115.363 114.554 0.158 0.000 2.773 185 T HA 0.964 5.314 4.350 0.000 0.000 0.278 185 T C 0.203 174.961 174.700 0.096 0.000 1.011 185 T CA 0.026 62.196 62.100 0.117 0.000 1.014 185 T CB 1.828 70.750 68.868 0.090 0.000 1.293 185 T HN 1.851 nan 8.240 nan 0.000 0.554 186 G N 0.749 109.595 108.800 0.075 0.000 2.418 186 G HA2 -0.013 3.947 3.960 0.000 0.000 0.206 186 G HA3 -0.013 3.947 3.960 0.000 0.000 0.206 186 G C 0.530 175.465 174.900 0.059 0.000 1.202 186 G CA 0.631 45.767 45.100 0.060 0.000 1.061 186 G HN 1.980 nan 8.290 nan 0.000 0.563 187 S N 0.117 115.848 115.700 0.052 0.000 2.554 187 S HA 0.564 5.035 4.470 0.000 0.000 0.226 187 S C 1.206 175.837 174.600 0.052 0.000 0.980 187 S CA 1.026 59.254 58.200 0.046 0.000 0.939 187 S CB 0.487 63.707 63.200 0.033 0.000 0.832 187 S HN 2.059 nan 8.310 nan 0.000 0.486 188 G N 1.463 110.303 108.800 0.066 0.000 2.491 188 G HA2 0.383 4.344 3.960 0.000 0.000 0.242 188 G HA3 0.383 4.344 3.960 0.000 0.000 0.242 188 G C 0.651 175.602 174.900 0.086 0.000 1.266 188 G CA 0.305 45.451 45.100 0.077 0.000 0.844 188 G HN 0.493 nan 8.290 nan 0.000 0.571 189 T N -1.938 112.668 114.554 0.086 0.000 3.058 189 T HA 0.290 4.640 4.350 0.000 0.000 0.278 189 T C 0.607 175.372 174.700 0.109 0.000 0.974 189 T CA -0.190 61.961 62.100 0.085 0.000 0.893 189 T CB 0.249 69.153 68.868 0.061 0.000 1.138 189 T HN 0.359 nan 8.240 nan 0.000 0.529 190 K N 1.964 122.454 120.400 0.151 0.000 2.201 190 K HA 0.719 5.039 4.320 0.000 0.000 0.278 190 K C -0.099 176.632 176.600 0.219 0.000 1.027 190 K CA -0.530 55.881 56.287 0.206 0.000 0.909 190 K CB 1.605 34.281 32.500 0.294 0.000 1.062 190 K HN 0.357 nan 8.250 nan 0.000 0.465 191 A N 3.809 126.720 122.820 0.153 0.000 2.371 191 A HA 0.218 4.538 4.320 0.000 0.000 0.257 191 A C 0.186 177.762 177.584 -0.013 0.000 1.089 191 A CA -0.529 51.557 52.037 0.082 0.000 0.794 191 A CB 0.164 19.188 19.000 0.041 0.000 1.029 191 A HN 0.740 nan 8.150 nan 0.000 0.488 192 L N 3.435 124.578 121.223 -0.133 0.000 2.485 192 L HA 0.143 4.483 4.340 0.000 0.000 0.275 192 L C -1.210 175.455 176.870 -0.341 0.000 1.207 192 L CA -1.063 53.512 54.840 -0.442 0.000 0.855 192 L CB 0.264 42.129 42.059 -0.322 0.000 1.114 192 L HN 0.663 nan 8.230 nan 0.000 0.485 193 P HA 0.105 nan 4.420 nan 0.000 0.286 193 P C 0.232 177.410 177.300 -0.204 0.000 1.293 193 P CA -0.390 62.562 63.100 -0.247 0.000 0.770 193 P CB 0.601 32.166 31.700 -0.226 0.000 1.206 194 A N -0.351 122.392 122.820 -0.129 0.000 1.917 194 A HA 0.135 4.455 4.320 0.000 0.000 0.219 194 A C 1.336 178.844 177.584 -0.126 0.000 1.182 194 A CA 2.081 54.052 52.037 -0.110 0.000 0.633 194 A CB -1.724 17.233 19.000 -0.072 0.000 0.819 194 A HN 0.997 nan 8.150 nan 0.000 0.448 195 G N -2.766 105.965 108.800 -0.115 0.000 2.698 195 G HA2 -0.006 3.954 3.960 0.000 0.000 0.233 195 G HA3 -0.006 3.954 3.960 0.000 0.000 0.233 195 G C -0.185 174.677 174.900 -0.064 0.000 1.352 195 G CA -0.083 44.963 45.100 -0.091 0.000 0.879 195 G HN 1.115 nan 8.290 nan 0.000 0.567 196 T N 2.754 117.285 114.554 -0.039 0.000 2.928 196 T HA 0.625 4.975 4.350 0.000 0.000 0.296 196 T C -2.685 172.015 174.700 -0.001 0.000 1.000 196 T CA -0.575 61.504 62.100 -0.034 0.000 0.989 196 T CB 2.408 71.249 68.868 -0.046 0.000 1.005 196 T HN 0.526 nan 8.240 nan 0.000 0.442 197 P HA 0.155 nan 4.420 nan 0.000 0.266 197 P C 0.573 177.896 177.300 0.039 0.000 1.195 197 P CA -0.103 63.015 63.100 0.030 0.000 0.768 197 P CB 0.460 32.153 31.700 -0.011 0.000 0.838 198 A N 3.059 125.961 122.820 0.138 0.000 1.940 198 A HA -0.186 4.134 4.320 0.000 0.000 0.219 198 A C 1.824 179.283 177.584 -0.209 0.000 1.176 198 A CA 2.407 54.350 52.037 -0.158 0.000 0.631 198 A CB -1.872 17.009 19.000 -0.198 0.000 0.814 198 A HN 0.624 nan 8.150 nan 0.000 0.446 199 T N -2.775 111.726 114.554 -0.088 0.000 3.155 199 T HA -0.019 4.331 4.350 0.000 0.000 0.264 199 T C 1.234 175.885 174.700 -0.082 0.000 1.160 199 T CA 1.344 63.406 62.100 -0.063 0.000 1.075 199 T CB -0.171 68.690 68.868 -0.010 0.000 0.921 199 T HN 0.633 nan 8.240 nan 0.000 0.533 200 Q N -0.442 119.280 119.800 -0.130 0.000 2.194 200 Q HA 0.429 4.770 4.340 0.000 0.000 0.214 200 Q C 1.586 177.446 176.000 -0.233 0.000 0.838 200 Q CA -0.249 55.477 55.803 -0.129 0.000 0.972 200 Q CB 0.208 28.897 28.738 -0.082 0.000 1.131 200 Q HN 0.455 nan 8.270 nan 0.000 0.498 201 L N -0.357 120.600 121.223 -0.444 0.000 2.027 201 L HA -0.060 4.280 4.340 0.000 0.000 0.206 201 L C -0.010 176.424 176.870 -0.725 0.000 1.074 201 L CA 1.200 55.569 54.840 -0.785 0.000 0.745 201 L CB 0.038 41.228 42.059 -1.449 0.000 0.898 201 L HN 0.158 nan 8.230 nan 0.000 0.433 202 Y N -1.228 118.895 120.300 -0.295 0.000 2.512 202 Y HA 0.507 5.057 4.550 0.000 0.000 0.348 202 Y C -0.348 175.503 175.900 -0.081 0.000 0.990 202 Y CA -1.606 56.309 58.100 -0.308 0.000 1.033 202 Y CB 1.251 39.230 38.460 -0.801 0.000 1.259 202 Y HN -0.197 nan 8.280 nan 0.000 0.461 203 K N 2.451 122.994 120.400 0.240 0.000 2.259 203 K HA 0.406 4.726 4.320 0.000 0.000 0.249 203 K C -2.231 174.560 176.600 0.318 0.000 0.942 203 K CA -2.006 54.442 56.287 0.268 0.000 0.816 203 K CB 1.890 34.471 32.500 0.135 0.000 1.155 203 K HN 0.214 nan 8.250 nan 0.000 0.428 204 P HA -0.149 nan 4.420 nan 0.000 0.223 204 P C 0.629 177.976 177.300 0.078 0.000 1.144 204 P CA 1.176 64.332 63.100 0.094 0.000 0.783 204 P CB 0.167 31.852 31.700 -0.025 0.000 0.771 205 T N -6.466 108.139 114.554 0.085 0.000 3.054 205 T HA 0.123 4.473 4.350 0.000 0.000 0.255 205 T C 0.462 175.205 174.700 0.072 0.000 1.035 205 T CA -0.397 61.741 62.100 0.064 0.000 0.941 205 T CB -0.517 68.377 68.868 0.044 0.000 1.026 205 T HN -0.123 nan 8.240 nan 0.000 0.533 206 D N 3.887 124.340 120.400 0.090 0.000 2.478 206 D HA 0.083 4.723 4.640 0.000 0.000 0.234 206 D C -1.187 175.144 176.300 0.051 0.000 1.154 206 D CA -1.662 52.377 54.000 0.066 0.000 0.874 206 D CB 1.106 41.953 40.800 0.079 0.000 1.198 206 D HN 0.131 nan 8.370 nan 0.000 0.455 207 P HA -0.082 nan 4.420 nan 0.000 0.222 207 P C 1.015 178.271 177.300 -0.072 0.000 1.147 207 P CA 1.004 64.100 63.100 -0.005 0.000 0.790 207 P CB 0.302 31.973 31.700 -0.049 0.000 0.780 208 G N -1.363 107.324 108.800 -0.190 0.000 3.126 208 G HA2 0.072 4.032 3.960 0.000 0.000 0.224 208 G HA3 0.072 4.032 3.960 0.000 0.000 0.224 208 G C 1.255 176.176 174.900 0.035 0.000 1.142 208 G CA -0.038 44.837 45.100 -0.374 0.000 0.759 208 G HN 0.110 nan 8.290 nan 0.000 0.550 209 I N -0.196 120.455 120.570 0.135 0.000 2.810 209 I HA 0.266 4.437 4.170 0.000 0.000 0.262 209 I C 0.172 176.439 176.117 0.250 0.000 1.131 209 I CA 0.393 61.800 61.300 0.179 0.000 1.453 209 I CB -0.008 38.072 38.000 0.134 0.000 1.161 209 I HN 0.062 nan 8.210 nan 0.000 0.444 210 L N 3.101 124.469 121.223 0.242 0.000 2.324 210 L HA 0.458 4.798 4.340 0.000 0.000 0.274 210 L C -0.823 176.216 176.870 0.283 0.000 1.012 210 L CA -0.404 54.533 54.840 0.163 0.000 0.859 210 L CB 0.450 42.555 42.059 0.076 0.000 1.224 210 L HN 0.118 nan 8.230 nan 0.000 0.429 211 F N 1.920 121.875 119.950 0.008 0.000 2.773 211 F HA 0.525 5.052 4.527 0.000 0.000 0.314 211 F C -1.240 174.556 175.800 -0.007 0.000 1.160 211 F CA -1.224 56.801 58.000 0.042 0.000 0.920 211 F CB 1.103 40.190 39.000 0.146 0.000 1.323 211 F HN 0.282 nan 8.300 nan 0.000 0.457 212 N N 2.508 121.170 118.700 -0.062 0.000 2.439 212 N HA 0.473 5.213 4.740 0.000 0.000 0.249 212 N C -2.049 173.308 175.510 -0.256 0.000 1.003 212 N CA -2.659 50.258 53.050 -0.222 0.000 0.942 212 N CB 1.402 39.882 38.487 -0.013 0.000 1.115 212 N HN 0.426 nan 8.380 nan 0.000 0.505 213 P HA 0.038 nan 4.420 nan 0.000 0.245 213 P C -0.467 176.552 177.300 -0.468 0.000 1.206 213 P CA 0.656 63.435 63.100 -0.536 0.000 0.781 213 P CB 0.016 31.080 31.700 -1.061 0.000 0.994 214 Y N -0.207 120.068 120.300 -0.042 0.000 2.897 214 Y HA 0.485 5.035 4.550 0.000 0.000 0.372 214 Y C 0.935 176.867 175.900 0.053 0.000 1.034 214 Y CA -0.299 57.801 58.100 0.001 0.000 1.627 214 Y CB -0.189 38.224 38.460 -0.077 0.000 1.474 214 Y HN -0.159 nan 8.280 nan 0.000 0.517 215 T N -1.119 113.540 114.554 0.174 0.000 2.816 215 T HA 0.353 4.704 4.350 0.000 0.000 0.299 215 T C -0.411 174.380 174.700 0.151 0.000 1.230 215 T CA -0.583 61.606 62.100 0.148 0.000 1.007 215 T CB 1.227 70.169 68.868 0.122 0.000 1.289 215 T HN 0.004 nan 8.240 nan 0.000 0.508 216 T N 2.790 117.415 114.554 0.118 0.000 2.799 216 T HA 0.412 4.762 4.350 0.000 0.000 0.296 216 T C 0.054 174.818 174.700 0.108 0.000 0.947 216 T CA 0.111 62.273 62.100 0.104 0.000 1.141 216 T CB -0.507 68.405 68.868 0.073 0.000 0.891 216 T HN 0.348 nan 8.240 nan 0.000 0.533 217 I N 3.808 124.453 120.570 0.125 0.000 2.321 217 I HA 0.215 4.385 4.170 0.000 0.000 0.291 217 I C 1.562 177.741 176.117 0.104 0.000 0.998 217 I CA -0.418 60.970 61.300 0.147 0.000 1.227 217 I CB 1.671 39.792 38.000 0.202 0.000 1.368 217 I HN 0.750 nan 8.210 nan 0.000 0.466 218 T N -0.100 114.435 114.554 -0.031 0.000 2.990 218 T HA 0.143 4.493 4.350 0.000 0.000 0.250 218 T C 0.540 174.861 174.700 -0.630 0.000 1.041 218 T CA -0.241 61.683 62.100 -0.294 0.000 1.010 218 T CB 0.379 69.136 68.868 -0.185 0.000 1.003 218 T HN 0.421 nan 8.240 nan 0.000 0.499 219 S N 0.151 115.701 115.700 -0.251 0.000 2.614 219 S HA 0.589 5.059 4.470 0.000 0.000 0.275 219 S C -2.231 172.472 174.600 0.173 0.000 1.161 219 S CA -0.772 57.343 58.200 -0.143 0.000 0.969 219 S CB 1.313 64.443 63.200 -0.117 0.000 1.059 219 S HN 0.400 nan 8.310 nan 0.000 0.482 220 Y N 2.937 123.337 120.300 0.167 0.000 2.391 220 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 220 Y C -0.439 175.479 175.900 0.030 0.000 0.965 220 Y CA -0.456 57.680 58.100 0.060 0.000 1.067 220 Y CB 2.032 40.515 38.460 0.039 0.000 1.199 220 Y HN 0.532 nan 8.280 nan 0.000 0.450 221 T N 7.817 121.953 114.554 -0.697 0.000 2.811 221 T HA 0.414 4.764 4.350 0.000 0.000 0.309 221 T C 0.155 174.375 174.700 -0.801 0.000 1.005 221 T CA -0.324 61.462 62.100 -0.524 0.000 0.955 221 T CB -0.458 68.224 68.868 -0.310 0.000 0.970 221 T HN 0.479 nan 8.240 nan 0.000 0.496 222 I N 5.824 126.125 120.570 -0.450 0.000 2.668 222 I HA 0.123 4.293 4.170 0.000 0.000 0.285 222 I C -1.753 174.290 176.117 -0.122 0.000 1.168 222 I CA -1.792 59.382 61.300 -0.210 0.000 1.424 222 I CB 0.270 38.301 38.000 0.052 0.000 1.377 222 I HN 0.306 nan 8.210 nan 0.000 0.560 223 P HA 0.280 nan 4.420 nan 0.000 0.271 223 P C 0.118 177.577 177.300 0.265 0.000 1.233 223 P CA 0.200 63.341 63.100 0.069 0.000 0.789 223 P CB 0.628 32.318 31.700 -0.017 0.000 0.951 224 G N 0.580 109.564 108.800 0.306 0.000 2.661 224 G HA2 -0.027 3.933 3.960 0.000 0.000 0.685 224 G HA3 -0.027 3.933 3.960 0.000 0.000 0.685 224 G C -2.952 172.022 174.900 0.122 0.000 1.298 224 G CA -0.817 44.413 45.100 0.215 0.000 0.855 224 G HN 0.545 nan 8.290 nan 0.000 0.560 225 P HA 0.534 nan 4.420 nan 0.000 0.275 225 P C 0.395 177.760 177.300 0.108 0.000 1.266 225 P CA 0.440 63.594 63.100 0.090 0.000 0.793 225 P CB 0.358 32.108 31.700 0.083 0.000 1.074 226 A N 0.731 123.604 122.820 0.089 0.000 2.462 226 A HA 0.183 4.503 4.320 0.000 0.000 0.243 226 A C 0.240 177.895 177.584 0.119 0.000 1.076 226 A CA -0.345 51.745 52.037 0.089 0.000 0.773 226 A CB -0.616 18.431 19.000 0.079 0.000 1.010 226 A HN 0.594 nan 8.150 nan 0.000 0.493 227 L N 2.687 123.970 121.223 0.100 0.000 2.559 227 L HA 0.217 4.557 4.340 0.000 0.000 0.274 227 L C 0.049 177.033 176.870 0.191 0.000 1.205 227 L CA 0.351 55.263 54.840 0.119 0.000 0.907 227 L CB -0.015 42.088 42.059 0.073 0.000 1.153 227 L HN 0.775 nan 8.230 nan 0.000 0.490 228 W N 0.000 121.313 121.300 0.022 0.000 2.388 228 W HA 0.000 4.660 4.660 0.000 0.000 0.303 228 W CA 0.000 57.358 57.345 0.022 0.000 1.226 228 W CB 0.000 29.475 29.460 0.025 0.000 1.126 228 W HN 0.000 nan 8.180 nan 0.000 0.535