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 1uu5_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRSLCELYGY WSGNGYELLN NLWGKDTATS GWQCTYLDGT NNGGIQWSTA DATA SEQUENCE WEWQGAPDNV KSYPYVGKQI QRGRKISDIN SMRTSVSWTY DRTDIRANVA DATA SEQUENCE YDVFTARDPD HPNWGGDYEL MIWLARYGGI YPIGTFHSQV NLAGRTWDLW DATA SEQUENCE TGYNGNMRVY SFLPPSGDIR DFSCDIKDFF NYLERNHGYP AREQNLIVYQ DATA SEQUENCE VGTECFTGGP ARFTCRDFRA DLW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.096 176.117 -0.035 0.000 1.063 2 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 2 I CB 0.000 37.935 38.000 -0.109 0.000 1.214 3 R N 1.550 122.021 120.500 -0.050 0.000 2.673 3 R HA 0.656 4.997 4.340 0.002 0.000 0.281 3 R C -1.175 175.154 176.300 0.049 0.000 0.991 3 R CA -0.483 55.607 56.100 -0.017 0.000 0.896 3 R CB 2.227 32.469 30.300 -0.096 0.000 1.201 3 R HN -0.096 nan 8.270 nan 0.000 0.457 4 S N 3.044 118.779 115.700 0.059 0.000 2.594 4 S HA 0.437 4.908 4.470 0.002 0.000 0.322 4 S C 0.074 174.627 174.600 -0.079 0.000 1.085 4 S CA -0.665 57.534 58.200 -0.001 0.000 1.116 4 S CB 0.591 63.876 63.200 0.142 0.000 0.979 4 S HN 0.317 nan 8.310 nan 0.000 0.465 5 L N 3.377 124.496 121.223 -0.173 0.000 2.407 5 L HA 0.278 4.619 4.340 0.002 0.000 0.261 5 L C 1.155 177.966 176.870 -0.098 0.000 1.108 5 L CA -0.621 54.170 54.840 -0.082 0.000 0.995 5 L CB -0.065 41.958 42.059 -0.061 0.000 1.349 5 L HN 0.883 nan 8.230 nan 0.000 0.423 6 C N -1.722 117.571 119.300 -0.011 0.000 2.865 6 C HA 0.232 4.693 4.460 0.002 0.000 0.280 6 C C 1.034 176.198 174.990 0.290 0.000 1.255 6 C CA -0.446 58.633 59.018 0.103 0.000 1.705 6 C CB -0.124 27.690 27.740 0.123 0.000 2.080 6 C HN 0.570 nan 8.230 nan 0.000 0.591 7 E N 1.501 121.820 120.200 0.197 0.000 2.392 7 E HA 0.231 4.582 4.350 0.002 0.000 0.259 7 E C -0.297 176.428 176.600 0.209 0.000 1.108 7 E CA -0.239 56.306 56.400 0.242 0.000 0.916 7 E CB 0.726 30.520 29.700 0.156 0.000 0.989 7 E HN 0.474 nan 8.360 nan 0.000 0.432 8 L N 3.415 124.783 121.223 0.242 0.000 2.559 8 L HA -0.150 4.191 4.340 0.002 0.000 0.274 8 L C -0.377 176.471 176.870 -0.035 0.000 1.205 8 L CA 0.463 55.274 54.840 -0.049 0.000 0.907 8 L CB -0.702 41.325 42.059 -0.053 0.000 1.153 8 L HN 0.468 nan 8.230 nan 0.000 0.490 9 Y N 1.617 121.959 120.300 0.069 0.000 4.079 9 Y HA -0.195 4.355 4.550 0.002 0.000 0.223 9 Y C 1.377 177.331 175.900 0.090 0.000 1.155 9 Y CA 0.668 58.806 58.100 0.063 0.000 1.805 9 Y CB -2.462 36.038 38.460 0.067 0.000 1.571 9 Y HN 0.809 nan 8.280 nan 0.000 0.654 10 G N -0.177 108.731 108.800 0.181 0.000 2.265 10 G HA2 0.195 4.156 3.960 0.002 0.000 0.240 10 G HA3 0.195 4.156 3.960 0.002 0.000 0.240 10 G C -0.804 174.218 174.900 0.203 0.000 1.270 10 G CA 0.257 45.455 45.100 0.163 0.000 0.901 10 G HN 0.424 nan 8.290 nan 0.000 0.507 11 Y N 1.986 122.331 120.300 0.075 0.000 2.492 11 Y HA 0.591 5.142 4.550 0.002 0.000 0.346 11 Y C -1.205 174.789 175.900 0.156 0.000 0.997 11 Y CA -1.795 56.349 58.100 0.074 0.000 1.025 11 Y CB 2.017 40.507 38.460 0.050 0.000 1.263 11 Y HN 0.693 nan 8.280 nan 0.000 0.454 12 W N 5.600 126.477 121.300 -0.705 0.000 3.032 12 W HA 0.699 5.360 4.660 0.001 0.000 0.335 12 W C -1.737 174.297 176.519 -0.808 0.000 1.154 12 W CA -0.618 56.391 57.345 -0.560 0.000 1.204 12 W CB 1.956 31.248 29.460 -0.279 0.000 1.416 12 W HN 0.702 nan 8.180 nan 0.000 0.521 13 S N 4.002 118.775 115.700 -1.546 0.000 2.546 13 S HA 0.965 5.436 4.470 0.002 0.000 0.274 13 S C -0.740 172.797 174.600 -1.771 0.000 1.121 13 S CA -0.260 57.068 58.200 -1.453 0.000 0.887 13 S CB 1.725 64.554 63.200 -0.617 0.000 1.094 13 S HN 1.527 nan 8.310 nan 0.000 0.474 14 G N 0.859 108.851 108.800 -1.347 0.000 2.404 14 G HA2 0.473 4.434 3.960 0.002 0.000 0.298 14 G HA3 0.473 4.434 3.960 0.002 0.000 0.298 14 G C -0.470 174.383 174.900 -0.077 0.000 1.577 14 G CA -0.411 44.322 45.100 -0.612 0.000 0.847 14 G HN 1.104 nan 8.290 nan 0.000 0.598 15 N N -0.837 117.898 118.700 0.058 0.000 2.741 15 N HA -0.241 4.500 4.740 0.002 0.000 0.251 15 N C 1.409 176.974 175.510 0.092 0.000 1.112 15 N CA 1.540 54.694 53.050 0.172 0.000 0.750 15 N CB -0.589 38.108 38.487 0.351 0.000 1.119 15 N HN 2.341 nan 8.380 nan 0.000 0.561 16 G N -1.671 107.100 108.800 -0.048 0.000 2.143 16 G HA2 -0.340 3.621 3.960 0.002 0.000 0.249 16 G HA3 -0.340 3.621 3.960 0.002 0.000 0.249 16 G C -0.255 174.456 174.900 -0.315 0.000 0.981 16 G CA 0.791 45.776 45.100 -0.192 0.000 0.665 16 G HN 0.513 nan 8.290 nan 0.000 0.528 17 Y N 0.218 120.519 120.300 0.001 0.000 2.630 17 Y HA 0.668 5.219 4.550 0.001 0.000 0.337 17 Y C 0.428 176.293 175.900 -0.059 0.000 1.051 17 Y CA -0.609 57.525 58.100 0.057 0.000 1.121 17 Y CB 1.476 40.059 38.460 0.205 0.000 1.299 17 Y HN 0.388 nan 8.280 nan 0.000 0.498 18 E N 0.687 121.003 120.200 0.193 0.000 2.393 18 E HA 0.698 5.049 4.350 0.002 0.000 0.273 18 E C -2.232 174.378 176.600 0.018 0.000 0.918 18 E CA -1.177 55.221 56.400 -0.004 0.000 0.773 18 E CB 2.848 32.565 29.700 0.029 0.000 1.275 18 E HN 0.436 nan 8.360 nan 0.000 0.451 19 L N 1.768 122.915 121.223 -0.126 0.000 2.436 19 L HA 0.580 4.921 4.340 0.002 0.000 0.268 19 L C -2.122 174.555 176.870 -0.322 0.000 0.974 19 L CA -0.716 53.948 54.840 -0.293 0.000 0.826 19 L CB 1.957 43.897 42.059 -0.199 0.000 1.291 19 L HN 0.696 nan 8.230 nan 0.000 0.406 20 L N 4.420 125.328 121.223 -0.525 0.000 2.436 20 L HA 0.492 4.833 4.340 0.002 0.000 0.268 20 L C -0.517 176.152 176.870 -0.334 0.000 0.974 20 L CA -0.175 54.456 54.840 -0.349 0.000 0.826 20 L CB 2.016 43.790 42.059 -0.475 0.000 1.291 20 L HN 0.725 nan 8.230 nan 0.000 0.406 21 N N 3.902 122.527 118.700 -0.125 0.000 2.895 21 N HA 0.030 4.771 4.740 0.002 0.000 0.277 21 N C -0.515 174.947 175.510 -0.079 0.000 1.185 21 N CA 0.016 52.994 53.050 -0.120 0.000 1.106 21 N CB 0.046 38.475 38.487 -0.096 0.000 1.422 21 N HN 0.691 nan 8.380 nan 0.000 0.521 22 N N 4.260 122.923 118.700 -0.063 0.000 3.124 22 N HA 0.040 4.781 4.740 0.002 0.000 0.284 22 N C -0.186 175.371 175.510 0.079 0.000 1.209 22 N CA -0.384 52.766 53.050 0.166 0.000 1.149 22 N CB 0.274 38.883 38.487 0.204 0.000 1.434 22 N HN 0.496 nan 8.380 nan 0.000 0.529 23 L N 3.413 124.519 121.223 -0.194 0.000 2.796 23 L HA 0.164 4.504 4.340 0.002 0.000 0.235 23 L C 1.625 178.300 176.870 -0.326 0.000 1.344 23 L CA -0.711 53.910 54.840 -0.365 0.000 1.245 23 L CB -0.613 41.157 42.059 -0.482 0.000 1.556 23 L HN 0.604 nan 8.230 nan 0.000 0.423 24 W N 0.175 121.405 121.300 -0.116 0.000 2.425 24 W HA 0.024 4.685 4.660 0.002 0.000 0.277 24 W C 0.824 177.280 176.519 -0.105 0.000 1.231 24 W CA 0.710 58.065 57.345 0.016 0.000 1.248 24 W CB -0.415 29.131 29.460 0.143 0.000 1.117 24 W HN 0.400 nan 8.180 nan 0.000 0.568 25 G N 1.534 109.826 108.800 -0.847 0.000 3.502 25 G HA2 -0.006 3.955 3.960 0.002 0.000 0.267 25 G HA3 -0.006 3.955 3.960 0.002 0.000 0.267 25 G C 1.363 175.861 174.900 -0.669 0.000 1.090 25 G CA 0.113 44.709 45.100 -0.841 0.000 0.795 25 G HN 0.310 nan 8.290 nan 0.000 0.535 26 K N 0.096 120.139 120.400 -0.594 0.000 2.209 26 K HA -0.035 4.286 4.320 0.002 0.000 0.204 26 K C 1.155 177.595 176.600 -0.266 0.000 1.048 26 K CA 1.459 57.390 56.287 -0.593 0.000 0.940 26 K CB 0.050 32.324 32.500 -0.376 0.000 0.729 26 K HN -0.007 nan 8.250 nan 0.000 0.451 27 D N 0.902 121.206 120.400 -0.161 0.000 2.350 27 D HA -0.092 4.549 4.640 0.002 0.000 0.216 27 D C 1.458 177.714 176.300 -0.075 0.000 0.968 27 D CA 1.598 55.564 54.000 -0.057 0.000 0.894 27 D CB -0.063 40.725 40.800 -0.020 0.000 0.909 27 D HN 0.621 nan 8.370 nan 0.000 0.520 28 T N -2.327 112.133 114.554 -0.157 0.000 3.088 28 T HA 0.294 4.645 4.350 0.002 0.000 0.259 28 T C 0.939 175.577 174.700 -0.103 0.000 1.122 28 T CA -0.019 62.002 62.100 -0.132 0.000 1.095 28 T CB 0.114 68.875 68.868 -0.180 0.000 0.930 28 T HN 0.038 nan 8.240 nan 0.000 0.508 29 A N 1.746 124.498 122.820 -0.113 0.000 2.340 29 A HA 0.544 4.865 4.320 0.002 0.000 0.268 29 A C 1.653 179.297 177.584 0.101 0.000 1.100 29 A CA 0.004 52.051 52.037 0.017 0.000 0.803 29 A CB 0.579 19.647 19.000 0.114 0.000 1.043 29 A HN 0.454 nan 8.150 nan 0.000 0.488 30 T N -1.256 113.375 114.554 0.129 0.000 3.009 30 T HA 0.251 4.602 4.350 0.002 0.000 0.258 30 T C 0.727 175.517 174.700 0.150 0.000 1.063 30 T CA 0.914 63.084 62.100 0.117 0.000 1.139 30 T CB -0.460 68.463 68.868 0.091 0.000 0.890 30 T HN 1.533 nan 8.240 nan 0.000 0.471 31 S N -1.010 114.816 115.700 0.210 0.000 2.615 31 S HA 0.733 5.204 4.470 0.002 0.000 0.269 31 S C -0.213 174.564 174.600 0.295 0.000 1.161 31 S CA -0.336 57.990 58.200 0.209 0.000 0.817 31 S CB 1.545 64.821 63.200 0.126 0.000 1.131 31 S HN 1.522 nan 8.310 nan 0.000 0.467 32 G N -0.177 108.733 108.800 0.183 0.000 2.408 32 G HA2 0.293 4.254 3.960 0.002 0.000 0.682 32 G HA3 0.293 4.254 3.960 0.002 0.000 0.682 32 G C -1.398 173.382 174.900 -0.200 0.000 1.303 32 G CA -0.325 44.745 45.100 -0.050 0.000 0.966 32 G HN 1.343 nan 8.290 nan 0.000 0.560 33 W N -0.408 120.313 121.300 -0.963 0.000 2.895 33 W HA 0.663 5.324 4.660 0.002 0.000 0.377 33 W C -1.579 174.480 176.519 -0.767 0.000 1.191 33 W CA -0.272 56.566 57.345 -0.844 0.000 1.179 33 W CB 1.642 30.927 29.460 -0.292 0.000 1.469 33 W HN 1.104 nan 8.180 nan 0.000 0.577 34 Q N 1.960 121.275 119.800 -0.808 0.000 2.386 34 Q HA 0.491 4.832 4.340 0.002 0.000 0.274 34 Q C -2.023 173.812 176.000 -0.276 0.000 1.011 34 Q CA -0.324 55.257 55.803 -0.371 0.000 0.867 34 Q CB 2.301 30.904 28.738 -0.225 0.000 1.409 34 Q HN 0.529 nan 8.270 nan 0.000 0.395 35 C N 1.670 120.925 119.300 -0.076 0.000 2.634 35 C HA 0.887 5.348 4.460 0.002 0.000 0.313 35 C C -0.848 173.995 174.990 -0.246 0.000 1.198 35 C CA 0.001 58.911 59.018 -0.180 0.000 1.605 35 C CB 1.873 29.473 27.740 -0.234 0.000 2.196 35 C HN 0.869 nan 8.230 nan 0.000 0.486 36 T N 3.926 118.277 114.554 -0.338 0.000 2.807 36 T HA 0.570 4.921 4.350 0.002 0.000 0.279 36 T C -1.591 172.907 174.700 -0.337 0.000 0.993 36 T CA 0.041 62.040 62.100 -0.169 0.000 0.970 36 T CB 0.708 69.538 68.868 -0.063 0.000 0.950 36 T HN 0.563 nan 8.240 nan 0.000 0.441 37 Y N 1.845 122.220 120.300 0.125 0.000 2.364 37 Y HA 0.574 5.125 4.550 0.002 0.000 0.340 37 Y C -0.169 175.753 175.900 0.035 0.000 0.975 37 Y CA -1.306 56.824 58.100 0.050 0.000 1.089 37 Y CB 1.295 39.774 38.460 0.032 0.000 1.192 37 Y HN 0.432 nan 8.280 nan 0.000 0.454 38 L N 4.054 125.299 121.223 0.037 0.000 2.278 38 L HA 0.340 4.681 4.340 0.002 0.000 0.287 38 L C 0.314 177.138 176.870 -0.077 0.000 1.072 38 L CA 0.411 55.166 54.840 -0.142 0.000 0.819 38 L CB 0.320 42.063 42.059 -0.526 0.000 1.176 38 L HN 0.672 nan 8.230 nan 0.000 0.435 39 D N 3.522 123.903 120.400 -0.032 0.000 2.277 39 D HA 0.266 4.907 4.640 0.002 0.000 0.209 39 D C 0.630 176.886 176.300 -0.073 0.000 0.970 39 D CA 0.969 54.943 54.000 -0.044 0.000 0.874 39 D CB 0.754 41.535 40.800 -0.032 0.000 0.982 39 D HN 0.639 nan 8.370 nan 0.000 0.504 40 G N -0.530 108.214 108.800 -0.093 0.000 2.547 40 G HA2 0.375 4.336 3.960 0.002 0.000 0.291 40 G HA3 0.375 4.336 3.960 0.002 0.000 0.291 40 G C -0.736 174.109 174.900 -0.090 0.000 1.471 40 G CA -0.410 44.641 45.100 -0.081 0.000 0.798 40 G HN -0.066 nan 8.290 nan 0.000 0.504 41 T N -0.983 113.546 114.554 -0.042 0.000 3.483 41 T HA 0.342 4.693 4.350 0.002 0.000 0.258 41 T C -0.209 174.520 174.700 0.048 0.000 1.013 41 T CA -0.747 61.363 62.100 0.017 0.000 1.078 41 T CB -0.302 68.626 68.868 0.100 0.000 1.111 41 T HN 0.326 nan 8.240 nan 0.000 0.538 42 N N 2.985 121.701 118.700 0.026 0.000 2.530 42 N HA 0.271 5.012 4.740 0.002 0.000 0.277 42 N C 0.163 175.698 175.510 0.042 0.000 1.168 42 N CA -0.249 52.821 53.050 0.033 0.000 0.979 42 N CB 0.407 38.905 38.487 0.018 0.000 1.141 42 N HN 0.318 nan 8.380 nan 0.000 0.459 43 N N 0.437 119.167 118.700 0.049 0.000 2.754 43 N HA -0.179 4.562 4.740 0.002 0.000 0.248 43 N C 0.735 176.287 175.510 0.069 0.000 1.093 43 N CA 1.152 54.233 53.050 0.052 0.000 0.699 43 N CB -1.549 36.961 38.487 0.038 0.000 1.016 43 N HN 0.975 nan 8.380 nan 0.000 0.552 44 G N -2.271 106.588 108.800 0.098 0.000 2.155 44 G HA2 -0.166 3.795 3.960 0.002 0.000 0.257 44 G HA3 -0.166 3.795 3.960 0.002 0.000 0.257 44 G C 0.475 175.478 174.900 0.171 0.000 0.983 44 G CA 1.045 46.234 45.100 0.149 0.000 0.676 44 G HN 1.034 nan 8.290 nan 0.000 0.528 45 G N -1.323 107.516 108.800 0.065 0.000 3.013 45 G HA2 0.744 4.705 3.960 0.002 0.000 0.278 45 G HA3 0.744 4.705 3.960 0.002 0.000 0.278 45 G C -0.845 173.975 174.900 -0.134 0.000 1.353 45 G CA -0.913 44.144 45.100 -0.072 0.000 1.043 45 G HN 0.419 nan 8.290 nan 0.000 0.523 46 I N 0.012 120.483 120.570 -0.165 0.000 2.509 46 I HA 0.387 4.558 4.170 0.002 0.000 0.293 46 I C -0.977 175.219 176.117 0.132 0.000 1.020 46 I CA -0.799 60.464 61.300 -0.061 0.000 1.088 46 I CB 1.734 39.649 38.000 -0.142 0.000 1.267 46 I HN 0.378 nan 8.210 nan 0.000 0.430 47 Q N 6.520 126.378 119.800 0.097 0.000 2.331 47 Q HA 0.614 4.955 4.340 0.002 0.000 0.267 47 Q C -0.989 175.114 176.000 0.173 0.000 1.006 47 Q CA -0.353 55.510 55.803 0.100 0.000 0.818 47 Q CB 2.498 31.239 28.738 0.006 0.000 1.276 47 Q HN 0.629 nan 8.270 nan 0.000 0.450 48 W N 0.094 121.339 121.300 -0.091 0.000 2.959 48 W HA 0.818 5.479 4.660 0.001 0.000 0.358 48 W C -1.316 175.175 176.519 -0.047 0.000 1.228 48 W CA -0.966 56.335 57.345 -0.073 0.000 1.183 48 W CB 0.474 29.887 29.460 -0.079 0.000 1.467 48 W HN 0.720 nan 8.180 nan 0.000 0.578 49 S N 0.097 115.891 115.700 0.155 0.000 2.625 49 S HA 0.731 5.201 4.470 0.002 0.000 0.271 49 S C -1.453 173.328 174.600 0.301 0.000 1.161 49 S CA -0.549 57.617 58.200 -0.058 0.000 0.820 49 S CB 2.291 65.444 63.200 -0.078 0.000 1.137 49 S HN 0.824 nan 8.310 nan 0.000 0.470 50 T N -0.165 114.540 114.554 0.252 0.000 3.032 50 T HA 0.708 5.059 4.350 0.002 0.000 0.312 50 T C -1.075 173.848 174.700 0.372 0.000 1.078 50 T CA -0.053 62.258 62.100 0.353 0.000 1.028 50 T CB 1.052 70.127 68.868 0.344 0.000 1.091 50 T HN 1.513 nan 8.240 nan 0.000 0.457 51 A N 5.221 128.265 122.820 0.373 0.000 2.337 51 A HA 0.936 5.257 4.320 0.002 0.000 0.329 51 A C -0.825 176.938 177.584 0.298 0.000 1.146 51 A CA -0.753 51.449 52.037 0.275 0.000 0.800 51 A CB 0.931 20.069 19.000 0.230 0.000 1.220 51 A HN 0.883 nan 8.150 nan 0.000 0.472 52 W N 0.839 122.138 121.300 -0.002 0.000 3.146 52 W HA 0.739 5.400 4.660 0.001 0.000 0.319 52 W C -1.589 174.822 176.519 -0.181 0.000 1.258 52 W CA -0.490 56.758 57.345 -0.162 0.000 1.189 52 W CB 0.947 30.332 29.460 -0.124 0.000 1.412 52 W HN 0.805 nan 8.180 nan 0.000 0.567 53 E N 1.225 121.356 120.200 -0.116 0.000 2.291 53 E HA 0.433 4.784 4.350 0.002 0.000 0.276 53 E C -2.278 174.223 176.600 -0.166 0.000 0.896 53 E CA -0.288 56.057 56.400 -0.092 0.000 0.774 53 E CB 2.115 31.744 29.700 -0.118 0.000 1.227 53 E HN 0.467 nan 8.360 nan 0.000 0.413 54 W N 2.888 124.410 121.300 0.371 0.000 2.883 54 W HA 0.405 5.066 4.660 0.002 0.000 0.335 54 W C -0.377 176.248 176.519 0.176 0.000 1.083 54 W CA -0.695 56.792 57.345 0.236 0.000 1.233 54 W CB 2.046 31.615 29.460 0.182 0.000 1.412 54 W HN 0.236 nan 8.180 nan 0.000 0.490 55 Q N 1.499 121.535 119.800 0.393 0.000 2.394 55 Q HA 0.703 5.044 4.340 0.002 0.000 0.273 55 Q C 0.035 176.154 176.000 0.197 0.000 1.089 55 Q CA -0.667 55.281 55.803 0.242 0.000 0.812 55 Q CB 2.089 30.928 28.738 0.168 0.000 1.353 55 Q HN 0.767 nan 8.270 nan 0.000 0.438 56 G N 0.595 109.479 108.800 0.140 0.000 2.675 56 G HA2 0.274 4.235 3.960 0.002 0.000 0.686 56 G HA3 0.274 4.235 3.960 0.002 0.000 0.686 56 G C -0.222 174.720 174.900 0.070 0.000 1.215 56 G CA -0.156 45.000 45.100 0.095 0.000 0.777 56 G HN 1.528 nan 8.290 nan 0.000 0.638 57 A N 1.362 124.214 122.820 0.052 0.000 2.136 57 A HA 0.042 4.363 4.320 0.002 0.000 0.274 57 A C -0.028 177.598 177.584 0.071 0.000 1.388 57 A CA 1.642 53.703 52.037 0.040 0.000 0.741 57 A CB -0.815 18.183 19.000 -0.004 0.000 1.173 57 A HN 1.492 nan 8.150 nan 0.000 0.329 58 P HA -0.087 nan 4.420 nan 0.000 0.225 58 P C 0.507 177.930 177.300 0.206 0.000 1.148 58 P CA 1.432 64.616 63.100 0.139 0.000 0.779 58 P CB 0.110 31.867 31.700 0.095 0.000 0.780 59 D N -1.301 119.211 120.400 0.188 0.000 2.339 59 D HA 0.045 4.686 4.640 0.002 0.000 0.217 59 D C 0.385 176.861 176.300 0.293 0.000 1.050 59 D CA 0.291 54.445 54.000 0.256 0.000 0.856 59 D CB -0.241 40.659 40.800 0.166 0.000 0.922 59 D HN 0.174 nan 8.370 nan 0.000 0.518 60 N N 0.783 119.574 118.700 0.151 0.000 2.425 60 N HA 0.150 4.891 4.740 0.002 0.000 0.268 60 N C -0.425 174.833 175.510 -0.420 0.000 0.991 60 N CA -0.308 52.685 53.050 -0.094 0.000 0.931 60 N CB 2.619 41.020 38.487 -0.143 0.000 1.130 60 N HN -0.196 nan 8.380 nan 0.000 0.493 61 V N 4.064 123.500 119.914 -0.797 0.000 2.540 61 V HA -0.033 4.088 4.120 0.002 0.000 0.297 61 V C 1.573 176.968 176.094 -1.166 0.000 1.024 61 V CA 0.337 61.893 62.300 -1.239 0.000 1.105 61 V CB 0.639 31.848 31.823 -1.024 0.000 0.938 61 V HN 0.530 nan 8.190 nan 0.000 0.482 62 K N 2.756 122.461 120.400 -1.158 0.000 2.211 62 K HA 0.143 4.464 4.320 0.002 0.000 0.201 62 K C 0.707 176.526 176.600 -1.302 0.000 1.052 62 K CA 0.771 56.251 56.287 -1.345 0.000 0.973 62 K CB 0.247 31.587 32.500 -1.934 0.000 0.766 62 K HN 0.831 nan 8.250 nan 0.000 0.466 63 S N -0.967 114.098 115.700 -1.059 0.000 2.565 63 S HA 0.440 4.911 4.470 0.002 0.000 0.269 63 S C -1.660 172.768 174.600 -0.286 0.000 1.153 63 S CA -0.917 56.886 58.200 -0.662 0.000 0.835 63 S CB 1.268 64.212 63.200 -0.428 0.000 1.122 63 S HN 0.154 nan 8.310 nan 0.000 0.462 64 Y N 1.521 121.776 120.300 -0.076 0.000 2.513 64 Y HA 0.495 5.046 4.550 0.002 0.000 0.341 64 Y C -3.177 172.782 175.900 0.098 0.000 1.075 64 Y CA -2.121 56.003 58.100 0.039 0.000 1.190 64 Y CB 1.066 39.663 38.460 0.229 0.000 1.111 64 Y HN 0.496 nan 8.280 nan 0.000 0.644 65 P HA 0.162 nan 4.420 nan 0.000 0.268 65 P C -1.380 175.649 177.300 -0.452 0.000 1.205 65 P CA 0.726 63.654 63.100 -0.287 0.000 0.771 65 P CB 0.362 32.012 31.700 -0.084 0.000 0.858 66 Y N 0.020 119.953 120.300 -0.611 0.000 2.625 66 Y HA 0.684 5.235 4.550 0.002 0.000 0.338 66 Y C -1.619 173.706 175.900 -0.958 0.000 1.123 66 Y CA -1.782 55.844 58.100 -0.790 0.000 1.046 66 Y CB 0.604 38.626 38.460 -0.729 0.000 1.299 66 Y HN 0.222 nan 8.280 nan 0.000 0.464 67 V N 1.921 121.399 119.914 -0.727 0.000 2.483 67 V HA 0.950 5.071 4.120 0.002 0.000 0.295 67 V C -0.131 175.886 176.094 -0.128 0.000 1.035 67 V CA 0.039 62.002 62.300 -0.562 0.000 0.896 67 V CB 1.006 32.334 31.823 -0.825 0.000 0.986 67 V HN 1.292 nan 8.190 nan 0.000 0.447 68 G N 4.367 113.259 108.800 0.153 0.000 2.482 68 G HA2 0.537 4.498 3.960 0.002 0.000 0.317 68 G HA3 0.537 4.498 3.960 0.002 0.000 0.317 68 G C -1.300 173.761 174.900 0.268 0.000 1.241 68 G CA -0.925 44.285 45.100 0.182 0.000 0.967 68 G HN 0.797 nan 8.290 nan 0.000 0.482 69 K N 1.328 121.809 120.400 0.134 0.000 2.276 69 K HA 0.262 4.583 4.320 0.002 0.000 0.285 69 K C 0.571 177.165 176.600 -0.010 0.000 1.062 69 K CA -0.202 56.050 56.287 -0.058 0.000 0.918 69 K CB 0.486 32.751 32.500 -0.392 0.000 1.055 69 K HN 0.515 nan 8.250 nan 0.000 0.477 70 Q N 3.722 123.497 119.800 -0.041 0.000 2.330 70 Q HA 0.225 4.566 4.340 0.002 0.000 0.279 70 Q C 0.010 176.015 176.000 0.009 0.000 1.024 70 Q CA 0.212 56.017 55.803 0.002 0.000 0.900 70 Q CB 0.453 29.175 28.738 -0.025 0.000 1.221 70 Q HN 0.677 nan 8.270 nan 0.000 0.396 71 I N -1.406 119.192 120.570 0.048 0.000 2.769 71 I HA 0.345 4.516 4.170 0.002 0.000 0.298 71 I C -0.627 175.515 176.117 0.042 0.000 1.128 71 I CA -1.469 59.868 61.300 0.061 0.000 1.031 71 I CB 1.944 40.010 38.000 0.109 0.000 1.235 71 I HN 0.569 nan 8.210 nan 0.000 0.423 72 Q N 3.991 123.812 119.800 0.035 0.000 2.373 72 Q HA 0.422 4.763 4.340 0.002 0.000 0.255 72 Q C -0.755 175.259 176.000 0.024 0.000 0.980 72 Q CA -0.583 55.235 55.803 0.024 0.000 0.882 72 Q CB 1.109 29.858 28.738 0.019 0.000 1.249 72 Q HN 0.611 nan 8.270 nan 0.000 0.438 73 R N 0.706 121.215 120.500 0.015 0.000 2.641 73 R HA 0.326 4.667 4.340 0.002 0.000 0.269 73 R C 0.656 176.960 176.300 0.006 0.000 1.074 73 R CA 0.877 56.983 56.100 0.011 0.000 1.133 73 R CB 0.446 30.748 30.300 0.003 0.000 1.029 73 R HN 1.073 nan 8.270 nan 0.000 0.488 74 G N 1.534 110.336 108.800 0.003 0.000 2.144 74 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 74 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 74 G C -0.122 174.773 174.900 -0.009 0.000 0.988 74 G CA -0.541 44.557 45.100 -0.004 0.000 0.659 74 G HN 0.481 nan 8.290 nan 0.000 0.522 75 R N 1.025 121.520 120.500 -0.008 0.000 2.248 75 R HA 0.239 4.580 4.340 0.002 0.000 0.337 75 R C 0.171 176.444 176.300 -0.045 0.000 1.106 75 R CA -0.415 55.675 56.100 -0.018 0.000 0.959 75 R CB 0.611 30.907 30.300 -0.007 0.000 1.075 75 R HN 0.059 nan 8.270 nan 0.000 0.480 76 K N 3.179 123.550 120.400 -0.050 0.000 2.401 76 K HA 0.034 4.355 4.320 0.002 0.000 0.278 76 K C 1.586 178.119 176.600 -0.112 0.000 1.018 76 K CA -0.203 56.039 56.287 -0.075 0.000 0.981 76 K CB 0.818 33.280 32.500 -0.063 0.000 0.933 76 K HN 0.355 nan 8.250 nan 0.000 0.477 77 I N 1.773 122.239 120.570 -0.173 0.000 2.286 77 I HA -0.278 3.893 4.170 0.002 0.000 0.248 77 I C 2.257 178.265 176.117 -0.181 0.000 1.115 77 I CA 1.467 62.599 61.300 -0.280 0.000 1.392 77 I CB -1.435 36.282 38.000 -0.471 0.000 1.065 77 I HN 0.601 nan 8.210 nan 0.000 0.418 78 S N 0.389 116.017 115.700 -0.120 0.000 2.400 78 S HA -0.187 4.284 4.470 0.002 0.000 0.232 78 S C 1.356 175.927 174.600 -0.048 0.000 1.025 78 S CA 1.412 59.570 58.200 -0.070 0.000 0.993 78 S CB -0.327 62.836 63.200 -0.061 0.000 0.808 78 S HN 0.392 nan 8.310 nan 0.000 0.478 79 D N 0.720 121.090 120.400 -0.050 0.000 2.369 79 D HA 0.364 5.005 4.640 0.002 0.000 0.211 79 D C 0.015 176.308 176.300 -0.012 0.000 1.077 79 D CA -0.093 53.893 54.000 -0.024 0.000 0.842 79 D CB 0.047 40.835 40.800 -0.021 0.000 0.947 79 D HN 0.462 nan 8.370 nan 0.000 0.509 80 I N 1.733 122.281 120.570 -0.035 0.000 2.471 80 I HA -0.013 4.157 4.170 0.002 0.000 0.286 80 I C 1.770 177.894 176.117 0.013 0.000 1.079 80 I CA -0.131 61.160 61.300 -0.015 0.000 1.398 80 I CB 1.005 38.963 38.000 -0.070 0.000 1.403 80 I HN -0.117 nan 8.210 nan 0.000 0.530 81 N N 4.260 123.001 118.700 0.068 0.000 2.207 81 N HA -0.074 4.667 4.740 0.002 0.000 0.182 81 N C 0.109 175.664 175.510 0.076 0.000 1.020 81 N CA 0.881 53.989 53.050 0.098 0.000 0.858 81 N CB 0.493 39.086 38.487 0.177 0.000 0.991 81 N HN 0.731 nan 8.380 nan 0.000 0.427 82 S N -0.894 114.829 115.700 0.039 0.000 2.547 82 S HA 0.521 4.992 4.470 0.002 0.000 0.270 82 S C -0.872 173.617 174.600 -0.185 0.000 1.150 82 S CA -0.887 57.258 58.200 -0.092 0.000 0.850 82 S CB 1.703 64.789 63.200 -0.189 0.000 1.118 82 S HN 0.097 nan 8.310 nan 0.000 0.461 83 M N 1.964 121.451 119.600 -0.189 0.000 2.389 83 M HA 0.341 4.822 4.480 0.002 0.000 0.206 83 M C -0.565 175.656 176.300 -0.132 0.000 0.976 83 M CA -0.221 54.976 55.300 -0.172 0.000 0.648 83 M CB 1.144 33.578 32.600 -0.277 0.000 1.474 83 M HN 0.547 nan 8.290 nan 0.000 0.398 84 R N 0.708 121.066 120.500 -0.237 0.000 2.298 84 R HA 0.524 4.865 4.340 0.002 0.000 0.310 84 R C 0.078 176.328 176.300 -0.084 0.000 1.068 84 R CA 0.101 56.080 56.100 -0.203 0.000 0.957 84 R CB 1.327 31.430 30.300 -0.327 0.000 1.003 84 R HN 0.248 nan 8.270 nan 0.000 0.454 85 T N 0.783 115.311 114.554 -0.045 0.000 2.900 85 T HA 0.501 4.852 4.350 0.002 0.000 0.303 85 T C -1.313 173.411 174.700 0.041 0.000 1.142 85 T CA -0.638 61.481 62.100 0.032 0.000 1.007 85 T CB 1.351 70.375 68.868 0.260 0.000 1.156 85 T HN 0.627 nan 8.240 nan 0.000 0.490 86 S N 1.656 117.411 115.700 0.092 0.000 2.564 86 S HA 0.866 5.337 4.470 0.002 0.000 0.274 86 S C -1.335 173.477 174.600 0.354 0.000 1.124 86 S CA -0.793 57.511 58.200 0.173 0.000 0.869 86 S CB 1.686 64.926 63.200 0.067 0.000 1.105 86 S HN 0.954 nan 8.310 nan 0.000 0.472 87 V N 0.899 121.101 119.914 0.479 0.000 2.932 87 V HA 0.846 4.967 4.120 0.002 0.000 0.307 87 V C -1.165 175.191 176.094 0.437 0.000 1.147 87 V CA -0.152 62.475 62.300 0.544 0.000 0.951 87 V CB 2.222 34.462 31.823 0.696 0.000 1.031 87 V HN 1.214 nan 8.190 nan 0.000 0.426 88 S N 7.466 123.354 115.700 0.314 0.000 2.561 88 S HA 0.863 5.334 4.470 0.002 0.000 0.303 88 S C -1.287 173.390 174.600 0.128 0.000 1.110 88 S CA -0.512 57.780 58.200 0.154 0.000 1.034 88 S CB 0.981 64.217 63.200 0.061 0.000 1.010 88 S HN 1.038 nan 8.310 nan 0.000 0.482 89 W N 2.158 123.427 121.300 -0.050 0.000 3.042 89 W HA 0.706 5.367 4.660 0.001 0.000 0.342 89 W C -1.577 174.841 176.519 -0.168 0.000 1.240 89 W CA -0.823 56.375 57.345 -0.244 0.000 1.166 89 W CB 0.839 30.144 29.460 -0.260 0.000 1.469 89 W HN 0.606 nan 8.180 nan 0.000 0.579 90 T N 0.438 114.973 114.554 -0.033 0.000 2.900 90 T HA 0.558 4.909 4.350 0.002 0.000 0.303 90 T C -2.231 172.619 174.700 0.249 0.000 1.142 90 T CA -0.145 61.964 62.100 0.015 0.000 1.007 90 T CB 1.920 70.720 68.868 -0.114 0.000 1.156 90 T HN 0.345 nan 8.240 nan 0.000 0.490 91 Y N 2.305 122.848 120.300 0.405 0.000 2.409 91 Y HA 0.315 4.866 4.550 0.001 0.000 0.339 91 Y C 1.327 177.300 175.900 0.121 0.000 1.033 91 Y CA -0.836 57.472 58.100 0.346 0.000 1.094 91 Y CB 1.702 40.492 38.460 0.550 0.000 1.210 91 Y HN 0.798 nan 8.280 nan 0.000 0.456 92 D N 1.503 122.061 120.400 0.263 0.000 2.347 92 D HA -0.030 4.611 4.640 0.002 0.000 0.215 92 D C -0.040 176.291 176.300 0.053 0.000 0.976 92 D CA 0.578 54.635 54.000 0.094 0.000 0.884 92 D CB 0.306 41.120 40.800 0.023 0.000 0.915 92 D HN 0.605 nan 8.370 nan 0.000 0.526 93 R N -1.939 118.604 120.500 0.072 0.000 2.692 93 R HA 0.459 4.800 4.340 0.002 0.000 0.269 93 R C -0.428 175.745 176.300 -0.213 0.000 1.030 93 R CA -0.516 55.543 56.100 -0.069 0.000 0.882 93 R CB 0.320 30.562 30.300 -0.096 0.000 1.250 93 R HN -0.089 nan 8.270 nan 0.000 0.465 94 T N -3.729 110.617 114.554 -0.347 0.000 3.043 94 T HA 0.048 4.399 4.350 0.002 0.000 0.272 94 T C 0.094 174.533 174.700 -0.435 0.000 0.990 94 T CA -0.073 61.599 62.100 -0.713 0.000 0.897 94 T CB -0.143 68.203 68.868 -0.870 0.000 1.111 94 T HN 0.667 nan 8.240 nan 0.000 0.529 95 D N 3.040 123.294 120.400 -0.243 0.000 2.845 95 D HA 0.263 4.904 4.640 0.002 0.000 0.235 95 D C 0.477 176.716 176.300 -0.102 0.000 1.158 95 D CA -0.550 53.365 54.000 -0.141 0.000 0.990 95 D CB -0.611 40.128 40.800 -0.101 0.000 1.094 95 D HN 0.790 nan 8.370 nan 0.000 0.486 96 I N -4.276 116.243 120.570 -0.085 0.000 3.095 96 I HA 0.544 4.715 4.170 0.002 0.000 0.310 96 I C -0.817 175.357 176.117 0.095 0.000 1.196 96 I CA -1.560 59.755 61.300 0.023 0.000 0.985 96 I CB 2.155 40.159 38.000 0.006 0.000 1.250 96 I HN -0.326 nan 8.210 nan 0.000 0.446 97 R N 2.647 123.250 120.500 0.172 0.000 2.215 97 R HA 0.833 5.174 4.340 0.002 0.000 0.337 97 R C -0.759 175.644 176.300 0.171 0.000 1.010 97 R CA -0.331 55.803 56.100 0.058 0.000 0.871 97 R CB 1.421 31.702 30.300 -0.032 0.000 1.134 97 R HN 0.882 nan 8.270 nan 0.000 0.477 98 A N 2.795 125.665 122.820 0.084 0.000 2.567 98 A HA 0.413 4.734 4.320 0.002 0.000 0.291 98 A C -1.672 175.856 177.584 -0.093 0.000 1.048 98 A CA -1.079 51.037 52.037 0.132 0.000 0.661 98 A CB 1.357 20.503 19.000 0.243 0.000 1.288 98 A HN 0.717 nan 8.150 nan 0.000 0.424 99 N N -0.943 117.628 118.700 -0.215 0.000 2.761 99 N HA 0.749 5.490 4.740 0.002 0.000 0.283 99 N C -1.484 173.742 175.510 -0.473 0.000 1.377 99 N CA -0.715 52.046 53.050 -0.480 0.000 0.791 99 N CB 1.501 39.442 38.487 -0.911 0.000 1.540 99 N HN 0.672 nan 8.380 nan 0.000 0.539 100 V N -1.040 118.522 119.914 -0.588 0.000 2.588 100 V HA 0.936 5.057 4.120 0.002 0.000 0.304 100 V C -0.701 175.082 176.094 -0.517 0.000 1.042 100 V CA -0.545 61.357 62.300 -0.664 0.000 0.877 100 V CB 0.707 31.890 31.823 -1.066 0.000 0.996 100 V HN 1.152 nan 8.190 nan 0.000 0.425 101 A N 3.537 126.106 122.820 -0.417 0.000 2.577 101 A HA 0.749 5.070 4.320 0.002 0.000 0.297 101 A C -1.614 175.890 177.584 -0.133 0.000 1.060 101 A CA -0.562 51.303 52.037 -0.288 0.000 0.697 101 A CB 0.920 19.567 19.000 -0.588 0.000 1.281 101 A HN 0.632 nan 8.150 nan 0.000 0.402 102 Y N 1.041 121.309 120.300 -0.054 0.000 2.411 102 Y HA 0.397 4.948 4.550 0.002 0.000 0.333 102 Y C 0.450 176.296 175.900 -0.090 0.000 1.186 102 Y CA 1.114 59.211 58.100 -0.005 0.000 1.381 102 Y CB 0.886 39.346 38.460 -0.001 0.000 1.273 102 Y HN 0.700 nan 8.280 nan 0.000 0.546 103 D N 1.665 122.092 120.400 0.045 0.000 2.649 103 D HA 0.581 5.222 4.640 0.002 0.000 0.249 103 D C -1.660 174.505 176.300 -0.225 0.000 1.112 103 D CA -0.292 53.579 54.000 -0.214 0.000 0.850 103 D CB 1.666 42.203 40.800 -0.438 0.000 1.399 103 D HN 0.209 nan 8.370 nan 0.000 0.503 104 V N 3.971 123.708 119.914 -0.294 0.000 2.623 104 V HA 0.496 4.617 4.120 0.002 0.000 0.304 104 V C -0.907 175.086 176.094 -0.168 0.000 1.054 104 V CA -0.760 61.440 62.300 -0.166 0.000 0.882 104 V CB 1.368 33.165 31.823 -0.043 0.000 1.002 104 V HN 0.390 nan 8.190 nan 0.000 0.424 105 F N 2.420 122.404 119.950 0.057 0.000 2.480 105 F HA 0.809 5.337 4.527 0.002 0.000 0.329 105 F C 0.627 176.470 175.800 0.072 0.000 1.091 105 F CA -0.713 57.309 58.000 0.035 0.000 0.972 105 F CB 2.258 41.215 39.000 -0.070 0.000 1.150 105 F HN 0.566 nan 8.300 nan 0.000 0.467 106 T N -0.229 114.523 114.554 0.331 0.000 2.906 106 T HA 0.962 5.313 4.350 0.002 0.000 0.295 106 T C -1.031 173.749 174.700 0.134 0.000 1.075 106 T CA -0.783 61.450 62.100 0.221 0.000 1.005 106 T CB 2.025 71.065 68.868 0.287 0.000 1.136 106 T HN 1.002 nan 8.240 nan 0.000 0.498 107 A N 1.198 124.054 122.820 0.058 0.000 2.606 107 A HA 0.715 5.035 4.320 0.002 0.000 0.293 107 A C 0.830 178.438 177.584 0.039 0.000 1.082 107 A CA -0.842 51.203 52.037 0.014 0.000 0.685 107 A CB 1.591 20.516 19.000 -0.126 0.000 1.284 107 A HN 0.944 nan 8.150 nan 0.000 0.408 108 R N 0.053 120.583 120.500 0.050 0.000 2.092 108 R HA -0.100 4.241 4.340 0.002 0.000 0.231 108 R C -0.246 176.068 176.300 0.024 0.000 1.119 108 R CA 1.406 57.525 56.100 0.031 0.000 0.970 108 R CB 0.082 30.403 30.300 0.036 0.000 0.864 108 R HN 0.750 nan 8.270 nan 0.000 0.440 109 D N 0.948 121.373 120.400 0.042 0.000 2.336 109 D HA 0.050 4.691 4.640 0.002 0.000 0.249 109 D C -1.653 174.667 176.300 0.033 0.000 1.213 109 D CA -2.353 51.668 54.000 0.035 0.000 0.870 109 D CB 1.689 42.516 40.800 0.044 0.000 1.076 109 D HN 0.087 nan 8.370 nan 0.000 0.483 110 P HA -0.061 nan 4.420 nan 0.000 0.222 110 P C 0.074 177.377 177.300 0.005 0.000 1.147 110 P CA 0.682 63.786 63.100 0.008 0.000 0.790 110 P CB 0.498 32.197 31.700 -0.001 0.000 0.780 111 D N -1.833 118.563 120.400 -0.006 0.000 2.358 111 D HA -0.008 4.633 4.640 0.002 0.000 0.224 111 D C 0.719 176.979 176.300 -0.065 0.000 1.123 111 D CA -0.050 53.931 54.000 -0.032 0.000 0.833 111 D CB -0.742 40.034 40.800 -0.041 0.000 0.946 111 D HN 0.268 nan 8.370 nan 0.000 0.505 112 H N 2.224 121.205 119.070 -0.147 0.000 3.001 112 H HA 0.050 4.607 4.556 0.002 0.000 0.334 112 H C -2.107 173.007 175.328 -0.356 0.000 1.034 112 H CA -0.827 55.066 56.048 -0.258 0.000 1.420 112 H CB 0.593 30.195 29.762 -0.267 0.000 1.405 112 H HN -0.120 nan 8.280 nan 0.000 0.593 113 P HA -0.088 nan 4.420 nan 0.000 0.269 113 P C 0.807 177.805 177.300 -0.505 0.000 1.217 113 P CA -0.115 62.644 63.100 -0.568 0.000 0.783 113 P CB 0.509 31.657 31.700 -0.920 0.000 0.898 114 N N 1.919 120.443 118.700 -0.294 0.000 2.571 114 N HA -0.109 4.632 4.740 0.002 0.000 0.189 114 N C 1.130 176.633 175.510 -0.011 0.000 1.154 114 N CA 0.670 53.670 53.050 -0.083 0.000 0.907 114 N CB -0.664 37.846 38.487 0.037 0.000 0.977 114 N HN 0.647 nan 8.380 nan 0.000 0.449 115 W N -0.426 120.873 121.300 -0.002 0.000 3.077 115 W HA 0.407 5.068 4.660 0.002 0.000 0.245 115 W C 0.029 176.288 176.519 -0.432 0.000 1.316 115 W CA -0.052 57.230 57.345 -0.105 0.000 1.537 115 W CB -0.296 29.085 29.460 -0.131 0.000 1.131 115 W HN 0.100 nan 8.180 nan 0.000 0.695 116 G N -0.000 108.362 108.800 -0.730 0.000 2.348 116 G HA2 0.456 4.417 3.960 0.002 0.000 0.296 116 G HA3 0.456 4.417 3.960 0.002 0.000 0.296 116 G C -1.138 172.949 174.900 -1.354 0.000 1.258 116 G CA -0.149 44.129 45.100 -1.369 0.000 0.868 116 G HN 0.380 nan 8.290 nan 0.000 0.488 117 G N -1.745 106.434 108.800 -1.035 0.000 2.490 117 G HA2 0.472 4.433 3.960 0.002 0.000 0.308 117 G HA3 0.472 4.433 3.960 0.002 0.000 0.308 117 G C -0.543 174.121 174.900 -0.394 0.000 1.286 117 G CA 0.558 45.122 45.100 -0.892 0.000 0.825 117 G HN 0.378 nan 8.290 nan 0.000 0.479 118 D N -0.936 119.349 120.400 -0.192 0.000 2.194 118 D HA 0.144 4.785 4.640 0.002 0.000 0.204 118 D C -0.164 175.988 176.300 -0.247 0.000 0.964 118 D CA 1.534 55.453 54.000 -0.135 0.000 0.846 118 D CB 0.110 40.916 40.800 0.011 0.000 0.962 118 D HN 0.256 nan 8.370 nan 0.000 0.490 119 Y N -0.529 119.841 120.300 0.116 0.000 2.553 119 Y HA 0.384 4.935 4.550 0.002 0.000 0.347 119 Y C -0.253 175.805 175.900 0.263 0.000 1.019 119 Y CA -1.089 57.142 58.100 0.217 0.000 1.032 119 Y CB 2.134 40.856 38.460 0.436 0.000 1.284 119 Y HN -0.361 nan 8.280 nan 0.000 0.466 120 E N 2.569 123.002 120.200 0.389 0.000 2.256 120 E HA 0.561 4.912 4.350 0.002 0.000 0.268 120 E C -2.039 174.681 176.600 0.199 0.000 0.877 120 E CA -0.801 55.790 56.400 0.319 0.000 0.757 120 E CB 1.910 31.790 29.700 0.300 0.000 1.183 120 E HN 0.695 nan 8.360 nan 0.000 0.418 121 L N 5.847 127.114 121.223 0.072 0.000 2.319 121 L HA 0.533 4.874 4.340 0.002 0.000 0.281 121 L C -1.141 175.698 176.870 -0.052 0.000 1.005 121 L CA -0.439 54.389 54.840 -0.019 0.000 0.828 121 L CB 0.906 42.772 42.059 -0.321 0.000 1.227 121 L HN 0.641 nan 8.230 nan 0.000 0.415 122 M N 6.144 125.781 119.600 0.060 0.000 2.456 122 M HA 0.496 4.977 4.480 0.002 0.000 0.324 122 M C -1.008 175.387 176.300 0.158 0.000 1.124 122 M CA -0.510 54.857 55.300 0.111 0.000 0.959 122 M CB 2.404 35.174 32.600 0.283 0.000 1.692 122 M HN 0.438 nan 8.290 nan 0.000 0.444 123 I N 2.050 122.672 120.570 0.088 0.000 2.420 123 I HA 0.292 4.463 4.170 0.002 0.000 0.282 123 I C -1.319 174.943 176.117 0.241 0.000 1.019 123 I CA -0.461 60.821 61.300 -0.029 0.000 1.130 123 I CB 0.898 38.584 38.000 -0.523 0.000 1.262 123 I HN 0.582 nan 8.210 nan 0.000 0.454 124 W N 6.484 127.792 121.300 0.014 0.000 2.315 124 W HA 0.380 5.041 4.660 0.002 0.000 0.316 124 W C 0.711 177.282 176.519 0.087 0.000 1.211 124 W CA -0.532 56.824 57.345 0.018 0.000 1.201 124 W CB 0.583 30.040 29.460 -0.005 0.000 1.184 124 W HN 0.409 nan 8.180 nan 0.000 0.544 125 L N 2.530 123.865 121.223 0.187 0.000 2.731 125 L HA 0.507 4.848 4.340 0.002 0.000 0.240 125 L C 0.683 177.703 176.870 0.250 0.000 1.120 125 L CA 0.042 55.013 54.840 0.217 0.000 0.913 125 L CB -0.276 41.937 42.059 0.257 0.000 1.213 125 L HN 0.420 nan 8.230 nan 0.000 0.515 126 A N 0.619 123.466 122.820 0.046 0.000 2.604 126 A HA 0.730 5.051 4.320 0.002 0.000 0.295 126 A C -1.079 176.384 177.584 -0.202 0.000 1.067 126 A CA -0.541 51.407 52.037 -0.149 0.000 0.683 126 A CB 1.774 20.484 19.000 -0.483 0.000 1.281 126 A HN 0.097 nan 8.150 nan 0.000 0.407 127 R N 1.647 122.004 120.500 -0.237 0.000 2.713 127 R HA 0.494 4.834 4.340 0.002 0.000 0.282 127 R C -2.093 174.192 176.300 -0.026 0.000 1.472 127 R CA -0.269 55.802 56.100 -0.047 0.000 1.060 127 R CB 0.615 30.978 30.300 0.106 0.000 1.237 127 R HN 0.670 nan 8.270 nan 0.000 0.484 128 Y N 1.001 121.279 120.300 -0.037 0.000 2.387 128 Y HA 0.467 5.018 4.550 0.002 0.000 0.336 128 Y C 1.296 177.125 175.900 -0.119 0.000 1.067 128 Y CA -0.519 57.539 58.100 -0.070 0.000 1.114 128 Y CB 2.219 40.624 38.460 -0.092 0.000 1.208 128 Y HN 0.795 nan 8.280 nan 0.000 0.458 129 G N 0.745 109.583 108.800 0.063 0.000 2.159 129 G HA2 -0.014 3.947 3.960 0.002 0.000 0.256 129 G HA3 -0.014 3.947 3.960 0.002 0.000 0.256 129 G C 0.925 175.768 174.900 -0.095 0.000 0.977 129 G CA 0.517 45.602 45.100 -0.024 0.000 0.652 129 G HN 1.890 nan 8.290 nan 0.000 0.531 130 G N -0.800 107.916 108.800 -0.139 0.000 2.141 130 G HA2 -0.084 3.877 3.960 0.002 0.000 0.242 130 G HA3 -0.084 3.877 3.960 0.002 0.000 0.242 130 G C 0.625 175.274 174.900 -0.417 0.000 0.982 130 G CA 0.578 45.536 45.100 -0.237 0.000 0.662 130 G HN 2.193 nan 8.290 nan 0.000 0.527 131 I N -2.269 118.056 120.570 -0.408 0.000 3.004 131 I HA 0.682 4.853 4.170 0.002 0.000 0.287 131 I C 0.354 176.152 176.117 -0.532 0.000 1.144 131 I CA -0.893 60.116 61.300 -0.484 0.000 1.353 131 I CB 0.420 37.992 38.000 -0.713 0.000 1.417 131 I HN -0.028 nan 8.210 nan 0.000 0.602 132 Y N 2.481 122.694 120.300 -0.144 0.000 2.468 132 Y HA 0.576 5.127 4.550 0.001 0.000 0.342 132 Y C -2.006 173.780 175.900 -0.189 0.000 1.021 132 Y CA -2.069 55.890 58.100 -0.235 0.000 1.079 132 Y CB 1.108 39.493 38.460 -0.125 0.000 1.226 132 Y HN 0.514 nan 8.280 nan 0.000 0.460 133 P HA 0.154 nan 4.420 nan 0.000 0.279 133 P C -0.533 176.729 177.300 -0.063 0.000 1.282 133 P CA -0.333 62.531 63.100 -0.394 0.000 0.788 133 P CB 0.926 31.915 31.700 -1.186 0.000 1.139 134 I N -0.131 120.471 120.570 0.052 0.000 2.618 134 I HA 0.233 4.404 4.170 0.002 0.000 0.284 134 I C 1.632 177.847 176.117 0.163 0.000 1.146 134 I CA 1.327 62.694 61.300 0.111 0.000 1.425 134 I CB -0.960 37.095 38.000 0.090 0.000 1.383 134 I HN 0.863 nan 8.210 nan 0.000 0.562 135 G N 5.769 114.688 108.800 0.197 0.000 2.481 135 G HA2 -0.146 3.815 3.960 0.002 0.000 0.230 135 G HA3 -0.146 3.815 3.960 0.002 0.000 0.230 135 G C -0.160 174.958 174.900 0.363 0.000 1.210 135 G CA -0.056 45.177 45.100 0.221 0.000 0.936 135 G HN 0.983 nan 8.290 nan 0.000 0.583 136 T N -2.590 112.134 114.554 0.284 0.000 2.906 136 T HA 0.610 4.960 4.350 0.002 0.000 0.295 136 T C -0.523 174.003 174.700 -0.290 0.000 1.075 136 T CA -0.067 62.070 62.100 0.062 0.000 1.005 136 T CB 2.197 71.054 68.868 -0.018 0.000 1.136 136 T HN 1.755 nan 8.240 nan 0.000 0.498 137 F N 2.895 122.169 119.950 -1.126 0.000 2.504 137 F HA 0.297 4.825 4.527 0.002 0.000 0.369 137 F C 1.257 176.757 175.800 -0.499 0.000 1.082 137 F CA -0.612 56.615 58.000 -1.287 0.000 1.216 137 F CB 0.311 38.536 39.000 -1.292 0.000 1.108 137 F HN 0.871 nan 8.300 nan 0.000 0.554 138 H N 3.322 121.920 119.070 -0.787 0.000 2.348 138 H HA 0.258 4.815 4.556 0.001 0.000 0.313 138 H C -0.191 174.654 175.328 -0.805 0.000 1.051 138 H CA 1.261 56.958 56.048 -0.585 0.000 1.420 138 H CB 0.620 30.248 29.762 -0.223 0.000 1.484 138 H HN 0.581 nan 8.280 nan 0.000 0.609 139 S N -0.156 115.251 115.700 -0.488 0.000 2.587 139 S HA 0.314 4.785 4.470 0.002 0.000 0.269 139 S C -1.229 173.423 174.600 0.086 0.000 1.154 139 S CA -1.087 56.976 58.200 -0.229 0.000 0.824 139 S CB 2.717 66.010 63.200 0.155 0.000 1.118 139 S HN 0.320 nan 8.310 nan 0.000 0.462 140 Q N 0.236 120.143 119.800 0.179 0.000 2.259 140 Q HA 0.703 5.044 4.340 0.002 0.000 0.246 140 Q C -1.044 175.072 176.000 0.193 0.000 0.920 140 Q CA -0.765 55.191 55.803 0.256 0.000 0.895 140 Q CB 1.696 30.569 28.738 0.226 0.000 1.220 140 Q HN 0.559 nan 8.270 nan 0.000 0.439 141 V N 2.261 122.294 119.914 0.198 0.000 2.686 141 V HA 0.279 4.400 4.120 0.002 0.000 0.306 141 V C -0.926 175.252 176.094 0.139 0.000 1.065 141 V CA -1.115 61.222 62.300 0.061 0.000 0.894 141 V CB 2.161 33.918 31.823 -0.111 0.000 1.004 141 V HN 0.695 nan 8.190 nan 0.000 0.424 142 N N 4.841 123.569 118.700 0.046 0.000 2.457 142 N HA 0.770 5.511 4.740 0.002 0.000 0.250 142 N C -1.038 174.477 175.510 0.008 0.000 0.982 142 N CA -0.120 52.975 53.050 0.075 0.000 0.941 142 N CB 1.543 40.060 38.487 0.050 0.000 1.120 142 N HN 0.582 nan 8.380 nan 0.000 0.505 143 L N 0.091 121.372 121.223 0.097 0.000 2.465 143 L HA 0.567 4.908 4.340 0.002 0.000 0.257 143 L C 0.389 177.355 176.870 0.160 0.000 0.988 143 L CA -1.095 53.676 54.840 -0.115 0.000 0.827 143 L CB 1.919 43.500 42.059 -0.797 0.000 1.397 143 L HN 0.511 nan 8.230 nan 0.000 0.410 144 A N 1.430 124.281 122.820 0.051 0.000 2.826 144 A HA -0.029 4.291 4.320 0.002 0.000 0.274 144 A C 1.283 178.992 177.584 0.209 0.000 1.443 144 A CA 1.530 53.683 52.037 0.192 0.000 0.833 144 A CB -2.065 17.203 19.000 0.446 0.000 1.023 144 A HN 2.128 nan 8.150 nan 0.000 0.600 145 G N -2.743 106.133 108.800 0.127 0.000 2.159 145 G HA2 -0.254 3.707 3.960 0.002 0.000 0.256 145 G HA3 -0.254 3.707 3.960 0.002 0.000 0.256 145 G C 0.142 175.078 174.900 0.060 0.000 0.977 145 G CA 1.191 46.341 45.100 0.083 0.000 0.652 145 G HN 1.246 nan 8.290 nan 0.000 0.531 146 R N -0.881 119.659 120.500 0.067 0.000 2.888 146 R HA 0.663 5.004 4.340 0.002 0.000 0.264 146 R C -0.688 175.490 176.300 -0.203 0.000 1.045 146 R CA -0.518 55.498 56.100 -0.141 0.000 0.962 146 R CB 1.309 31.381 30.300 -0.380 0.000 1.210 146 R HN 0.114 nan 8.270 nan 0.000 0.479 147 T N 0.834 115.210 114.554 -0.297 0.000 2.829 147 T HA 0.422 4.773 4.350 0.002 0.000 0.282 147 T C -1.139 173.362 174.700 -0.332 0.000 0.990 147 T CA -0.350 61.655 62.100 -0.160 0.000 1.028 147 T CB 0.531 69.366 68.868 -0.055 0.000 0.951 147 T HN 0.285 nan 8.240 nan 0.000 0.460 148 W N 0.872 122.264 121.300 0.154 0.000 2.761 148 W HA 0.450 5.110 4.660 0.001 0.000 0.340 148 W C -0.602 176.056 176.519 0.232 0.000 1.072 148 W CA -0.939 56.543 57.345 0.228 0.000 1.215 148 W CB 0.976 30.669 29.460 0.388 0.000 1.420 148 W HN 0.406 nan 8.180 nan 0.000 0.519 149 D N 2.501 123.186 120.400 0.474 0.000 2.347 149 D HA 0.219 4.860 4.640 0.002 0.000 0.235 149 D C -0.759 175.844 176.300 0.505 0.000 1.149 149 D CA -0.419 53.871 54.000 0.483 0.000 0.850 149 D CB 1.294 42.223 40.800 0.215 0.000 1.061 149 D HN 0.137 nan 8.370 nan 0.000 0.487 150 L N 3.963 125.402 121.223 0.361 0.000 2.281 150 L HA 0.378 4.719 4.340 0.002 0.000 0.285 150 L C -1.298 175.672 176.870 0.166 0.000 1.074 150 L CA -0.372 54.483 54.840 0.025 0.000 0.817 150 L CB 0.271 42.198 42.059 -0.219 0.000 1.168 150 L HN 0.235 nan 8.230 nan 0.000 0.434 151 W N 3.710 124.954 121.300 -0.093 0.000 2.551 151 W HA 0.719 5.380 4.660 0.002 0.000 0.330 151 W C -0.011 176.430 176.519 -0.131 0.000 1.063 151 W CA -0.400 56.926 57.345 -0.032 0.000 1.222 151 W CB 1.885 31.295 29.460 -0.083 0.000 1.349 151 W HN 0.670 nan 8.180 nan 0.000 0.536 152 T N -0.124 114.490 114.554 0.101 0.000 2.909 152 T HA 0.931 5.282 4.350 0.002 0.000 0.299 152 T C -0.278 174.381 174.700 -0.068 0.000 1.073 152 T CA -0.261 61.777 62.100 -0.103 0.000 0.999 152 T CB 2.007 70.765 68.868 -0.182 0.000 1.098 152 T HN 0.924 nan 8.240 nan 0.000 0.477 153 G N 0.691 109.356 108.800 -0.225 0.000 2.435 153 G HA2 0.518 4.479 3.960 0.002 0.000 0.296 153 G HA3 0.518 4.479 3.960 0.002 0.000 0.296 153 G C -2.418 172.271 174.900 -0.352 0.000 1.240 153 G CA -0.850 44.169 45.100 -0.134 0.000 0.872 153 G HN 0.721 nan 8.290 nan 0.000 0.480 154 Y N 0.140 120.418 120.300 -0.037 0.000 2.477 154 Y HA 0.600 5.151 4.550 0.002 0.000 0.347 154 Y C 0.027 175.918 175.900 -0.015 0.000 0.981 154 Y CA -0.736 57.336 58.100 -0.046 0.000 1.033 154 Y CB 2.622 41.056 38.460 -0.044 0.000 1.245 154 Y HN 0.516 nan 8.280 nan 0.000 0.455 155 N N 2.260 121.038 118.700 0.130 0.000 2.626 155 N HA 0.440 5.181 4.740 0.002 0.000 0.249 155 N C 0.289 175.842 175.510 0.072 0.000 1.021 155 N CA 0.499 53.600 53.050 0.085 0.000 0.886 155 N CB 0.529 39.049 38.487 0.055 0.000 1.149 155 N HN 0.981 nan 8.380 nan 0.000 0.517 156 G N 3.624 112.463 108.800 0.065 0.000 2.561 156 G HA2 -0.400 3.561 3.960 0.002 0.000 0.289 156 G HA3 -0.400 3.561 3.960 0.002 0.000 0.289 156 G C 0.607 175.541 174.900 0.057 0.000 1.169 156 G CA 0.515 45.636 45.100 0.036 0.000 0.980 156 G HN 0.703 nan 8.290 nan 0.000 0.550 157 N N 0.855 119.582 118.700 0.045 0.000 2.412 157 N HA 0.116 4.857 4.740 0.002 0.000 0.184 157 N C 1.213 176.783 175.510 0.101 0.000 1.101 157 N CA 1.024 54.103 53.050 0.049 0.000 0.881 157 N CB 0.038 38.535 38.487 0.016 0.000 0.969 157 N HN 0.762 nan 8.380 nan 0.000 0.459 158 M N 1.179 120.825 119.600 0.076 0.000 2.180 158 M HA 0.222 4.703 4.480 0.002 0.000 0.358 158 M C -0.261 175.979 176.300 -0.099 0.000 1.233 158 M CA -0.741 54.538 55.300 -0.034 0.000 1.114 158 M CB 1.154 33.728 32.600 -0.044 0.000 1.594 158 M HN -0.116 nan 8.290 nan 0.000 0.467 159 R N 3.687 123.977 120.500 -0.348 0.000 2.340 159 R HA 0.513 4.854 4.340 0.002 0.000 0.300 159 R C -1.844 174.218 176.300 -0.398 0.000 1.069 159 R CA -0.226 55.475 56.100 -0.664 0.000 0.984 159 R CB 0.771 30.702 30.300 -0.616 0.000 1.003 159 R HN 0.594 nan 8.270 nan 0.000 0.459 160 V N 6.113 125.729 119.914 -0.496 0.000 2.444 160 V HA 0.367 4.488 4.120 0.002 0.000 0.294 160 V C -1.166 174.673 176.094 -0.426 0.000 1.022 160 V CA -0.731 61.409 62.300 -0.267 0.000 0.850 160 V CB 1.293 33.052 31.823 -0.105 0.000 0.992 160 V HN 0.655 nan 8.190 nan 0.000 0.426 161 Y N 1.969 122.235 120.300 -0.057 0.000 2.334 161 Y HA 0.599 5.150 4.550 0.002 0.000 0.336 161 Y C 0.601 176.413 175.900 -0.146 0.000 0.960 161 Y CA -0.412 57.590 58.100 -0.163 0.000 1.164 161 Y CB 2.095 40.451 38.460 -0.173 0.000 1.155 161 Y HN 0.567 nan 8.280 nan 0.000 0.478 162 S N 4.297 119.945 115.700 -0.087 0.000 2.519 162 S HA 0.553 5.024 4.470 0.002 0.000 0.309 162 S C -1.156 173.319 174.600 -0.209 0.000 1.100 162 S CA -0.707 57.435 58.200 -0.098 0.000 1.059 162 S CB 0.356 63.415 63.200 -0.234 0.000 1.008 162 S HN 0.354 nan 8.310 nan 0.000 0.478 163 F N 2.870 122.789 119.950 -0.051 0.000 2.385 163 F HA 0.540 5.068 4.527 0.001 0.000 0.360 163 F C -0.236 175.674 175.800 0.184 0.000 1.122 163 F CA -0.751 57.276 58.000 0.045 0.000 1.090 163 F CB 0.665 39.517 39.000 -0.246 0.000 1.150 163 F HN 0.257 nan 8.300 nan 0.000 0.472 164 L N 5.796 127.281 121.223 0.437 0.000 2.342 164 L HA 0.616 4.957 4.340 0.002 0.000 0.271 164 L C -2.365 174.758 176.870 0.422 0.000 1.008 164 L CA -2.345 52.671 54.840 0.293 0.000 0.818 164 L CB 1.599 43.596 42.059 -0.102 0.000 1.296 164 L HN 0.279 nan 8.230 nan 0.000 0.427 165 P HA 0.207 nan 4.420 nan 0.000 0.276 165 P C -2.192 175.129 177.300 0.035 0.000 1.235 165 P CA -1.249 61.874 63.100 0.039 0.000 0.772 165 P CB 0.265 31.981 31.700 0.026 0.000 0.871 166 P HA -0.109 nan 4.420 nan 0.000 0.218 166 P C 0.102 177.396 177.300 -0.010 0.000 1.148 166 P CA 1.464 64.557 63.100 -0.011 0.000 0.822 166 P CB 0.151 31.839 31.700 -0.019 0.000 0.784 167 S N -3.259 112.438 115.700 -0.006 0.000 2.550 167 S HA 0.643 5.114 4.470 0.002 0.000 0.270 167 S C 0.089 174.708 174.600 0.032 0.000 1.145 167 S CA -0.223 57.985 58.200 0.013 0.000 0.852 167 S CB 1.526 64.730 63.200 0.007 0.000 1.119 167 S HN 0.434 nan 8.310 nan 0.000 0.465 168 G N 1.836 110.673 108.800 0.063 0.000 2.645 168 G HA2 0.111 4.072 3.960 0.002 0.000 0.246 168 G HA3 0.111 4.072 3.960 0.002 0.000 0.246 168 G C -0.875 174.107 174.900 0.137 0.000 1.322 168 G CA 0.530 45.688 45.100 0.097 0.000 0.898 168 G HN 1.659 nan 8.290 nan 0.000 0.573 169 D N -1.401 119.100 120.400 0.170 0.000 2.497 169 D HA 0.692 5.333 4.640 0.002 0.000 0.243 169 D C 0.034 176.441 176.300 0.178 0.000 1.039 169 D CA -0.974 53.166 54.000 0.235 0.000 1.052 169 D CB 1.060 42.104 40.800 0.406 0.000 1.344 169 D HN 0.862 nan 8.370 nan 0.000 0.553 170 I N 0.441 121.173 120.570 0.270 0.000 2.563 170 I HA 0.297 4.468 4.170 0.002 0.000 0.276 170 I C 0.923 177.166 176.117 0.210 0.000 1.074 170 I CA -0.605 60.822 61.300 0.211 0.000 1.124 170 I CB 1.342 39.473 38.000 0.218 0.000 1.225 170 I HN 0.197 nan 8.210 nan 0.000 0.482 171 R N 1.777 122.156 120.500 -0.201 0.000 2.240 171 R HA 0.129 4.470 4.340 0.002 0.000 0.203 171 R C -0.347 175.712 176.300 -0.403 0.000 1.011 171 R CA 0.635 56.210 56.100 -0.876 0.000 1.007 171 R CB 0.229 29.973 30.300 -0.925 0.000 0.911 171 R HN 0.529 nan 8.270 nan 0.000 0.468 172 D N -0.174 120.211 120.400 -0.025 0.000 2.542 172 D HA 0.190 4.831 4.640 0.002 0.000 0.252 172 D C -1.596 174.889 176.300 0.308 0.000 1.222 172 D CA -0.273 53.799 54.000 0.120 0.000 0.895 172 D CB 1.696 42.519 40.800 0.039 0.000 1.207 172 D HN -0.128 nan 8.370 nan 0.000 0.558 173 F N 1.930 122.011 119.950 0.218 0.000 2.591 173 F HA 0.461 4.988 4.527 0.002 0.000 0.309 173 F C -1.167 174.787 175.800 0.256 0.000 1.098 173 F CA -0.582 57.583 58.000 0.276 0.000 0.937 173 F CB 1.870 41.120 39.000 0.416 0.000 1.250 173 F HN 0.206 nan 8.300 nan 0.000 0.447 174 S N 4.373 119.698 115.700 -0.625 0.000 2.546 174 S HA 0.895 5.366 4.470 0.002 0.000 0.274 174 S C -0.837 173.258 174.600 -0.842 0.000 1.121 174 S CA -0.294 57.564 58.200 -0.570 0.000 0.887 174 S CB 1.050 64.134 63.200 -0.194 0.000 1.094 174 S HN 1.634 nan 8.310 nan 0.000 0.474 175 C N 0.073 119.041 119.300 -0.553 0.000 3.295 175 C HA 0.821 5.282 4.460 0.002 0.000 0.341 175 C C -1.978 172.916 174.990 -0.160 0.000 1.418 175 C CA -0.665 58.176 59.018 -0.294 0.000 1.240 175 C CB 0.797 28.428 27.740 -0.181 0.000 1.562 175 C HN 0.955 nan 8.230 nan 0.000 0.457 176 D N 0.435 120.798 120.400 -0.061 0.000 2.440 176 D HA 0.469 5.110 4.640 0.002 0.000 0.239 176 D C 0.885 177.184 176.300 -0.003 0.000 1.084 176 D CA -0.580 53.379 54.000 -0.068 0.000 0.843 176 D CB 0.994 41.756 40.800 -0.063 0.000 1.097 176 D HN 0.587 nan 8.370 nan 0.000 0.531 177 I N 2.854 123.363 120.570 -0.102 0.000 2.567 177 I HA -0.195 3.975 4.170 0.002 0.000 0.257 177 I C 2.200 178.331 176.117 0.024 0.000 1.184 177 I CA 0.473 61.681 61.300 -0.154 0.000 1.451 177 I CB 0.047 37.837 38.000 -0.349 0.000 1.089 177 I HN 0.246 nan 8.210 nan 0.000 0.441 178 K N 0.758 121.195 120.400 0.061 0.000 2.211 178 K HA -0.190 4.131 4.320 0.002 0.000 0.204 178 K C 1.438 178.097 176.600 0.099 0.000 1.047 178 K CA 1.268 57.635 56.287 0.134 0.000 0.935 178 K CB -0.403 32.130 32.500 0.055 0.000 0.728 178 K HN 0.354 nan 8.250 nan 0.000 0.452 179 D N -0.162 120.261 120.400 0.039 0.000 2.178 179 D HA -0.120 4.521 4.640 0.002 0.000 0.201 179 D C 1.806 178.000 176.300 -0.177 0.000 0.980 179 D CA 0.910 54.867 54.000 -0.072 0.000 0.842 179 D CB -0.204 40.495 40.800 -0.169 0.000 0.948 179 D HN 0.144 nan 8.370 nan 0.000 0.472 180 F N -0.209 119.559 119.950 -0.304 0.000 2.149 180 F HA -0.011 4.518 4.527 0.002 0.000 0.294 180 F C 2.138 177.755 175.800 -0.305 0.000 1.095 180 F CA 0.426 58.119 58.000 -0.512 0.000 1.276 180 F CB -0.666 37.778 39.000 -0.927 0.000 1.023 180 F HN -0.138 nan 8.300 nan 0.000 0.480 181 F N 0.880 120.795 119.950 -0.057 0.000 2.126 181 F HA -0.223 4.305 4.527 0.001 0.000 0.299 181 F C 2.213 177.975 175.800 -0.063 0.000 1.096 181 F CA 1.270 59.180 58.000 -0.150 0.000 1.255 181 F CB -1.030 37.883 39.000 -0.145 0.000 0.997 181 F HN -0.048 nan 8.300 nan 0.000 0.479 182 N N -0.990 117.809 118.700 0.164 0.000 2.188 182 N HA -0.227 4.514 4.740 0.002 0.000 0.184 182 N C 1.816 177.371 175.510 0.076 0.000 1.018 182 N CA 1.125 54.235 53.050 0.100 0.000 0.858 182 N CB -0.874 37.651 38.487 0.062 0.000 0.989 182 N HN 0.353 nan 8.380 nan 0.000 0.426 183 Y N 1.493 121.773 120.300 -0.033 0.000 2.145 183 Y HA -0.063 4.488 4.550 0.001 0.000 0.286 183 Y C 2.082 178.005 175.900 0.040 0.000 1.145 183 Y CA 1.376 59.467 58.100 -0.015 0.000 1.148 183 Y CB -0.353 38.073 38.460 -0.056 0.000 0.981 183 Y HN -0.032 nan 8.280 nan 0.000 0.507 184 L N 0.071 121.333 121.223 0.065 0.000 2.093 184 L HA -0.179 4.162 4.340 0.002 0.000 0.208 184 L C 2.543 179.420 176.870 0.011 0.000 1.085 184 L CA 1.796 56.599 54.840 -0.062 0.000 0.755 184 L CB -0.616 41.263 42.059 -0.300 0.000 0.904 184 L HN 0.307 nan 8.230 nan 0.000 0.435 185 E N 0.560 120.813 120.200 0.088 0.000 2.051 185 E HA -0.234 4.117 4.350 0.002 0.000 0.192 185 E C 2.356 178.952 176.600 -0.007 0.000 0.991 185 E CA 1.218 57.685 56.400 0.111 0.000 0.799 185 E CB 0.136 29.914 29.700 0.130 0.000 0.748 185 E HN 0.371 nan 8.360 nan 0.000 0.449 186 R N -0.043 120.415 120.500 -0.069 0.000 2.062 186 R HA -0.018 4.323 4.340 0.002 0.000 0.231 186 R C 1.949 178.137 176.300 -0.187 0.000 1.136 186 R CA 1.632 57.662 56.100 -0.117 0.000 0.948 186 R CB -0.115 30.108 30.300 -0.128 0.000 0.845 186 R HN 0.204 nan 8.270 nan 0.000 0.430 187 N N -0.858 117.644 118.700 -0.331 0.000 2.282 187 N HA 0.003 4.744 4.740 0.002 0.000 0.185 187 N C 0.545 175.711 175.510 -0.573 0.000 1.099 187 N CA 0.657 53.427 53.050 -0.467 0.000 0.878 187 N CB 0.592 38.648 38.487 -0.718 0.000 0.993 187 N HN 0.345 nan 8.380 nan 0.000 0.481 188 H N -0.762 118.187 119.070 -0.200 0.000 2.785 188 H HA 0.228 4.785 4.556 0.002 0.000 0.268 188 H C 0.689 176.021 175.328 0.006 0.000 1.153 188 H CA 0.359 56.350 56.048 -0.095 0.000 1.111 188 H CB 0.979 30.639 29.762 -0.171 0.000 1.633 188 H HN 0.179 nan 8.280 nan 0.000 0.576 189 G N 1.777 110.607 108.800 0.051 0.000 2.203 189 G HA2 -0.354 3.607 3.960 0.002 0.000 0.263 189 G HA3 -0.354 3.607 3.960 0.002 0.000 0.263 189 G C 0.025 174.965 174.900 0.068 0.000 1.012 189 G CA 0.460 45.592 45.100 0.053 0.000 0.749 189 G HN 0.560 nan 8.290 nan 0.000 0.512 190 Y N 2.008 122.281 120.300 -0.044 0.000 2.650 190 Y HA 0.406 4.957 4.550 0.001 0.000 0.331 190 Y C -1.517 174.296 175.900 -0.145 0.000 1.165 190 Y CA -1.554 56.460 58.100 -0.143 0.000 1.473 190 Y CB 0.909 39.263 38.460 -0.177 0.000 1.224 190 Y HN 0.123 nan 8.280 nan 0.000 0.533 191 P HA 0.138 nan 4.420 nan 0.000 0.225 191 P C 0.048 176.943 177.300 -0.675 0.000 1.813 191 P CA 0.374 63.136 63.100 -0.562 0.000 1.013 191 P CB 0.200 31.701 31.700 -0.332 0.000 1.961 192 A N 2.979 125.484 122.820 -0.524 0.000 2.019 192 A HA -0.187 4.134 4.320 0.002 0.000 0.219 192 A C 2.207 179.672 177.584 -0.198 0.000 1.164 192 A CA 1.115 52.981 52.037 -0.284 0.000 0.644 192 A CB -0.649 18.346 19.000 -0.009 0.000 0.805 192 A HN 0.268 nan 8.150 nan 0.000 0.449 193 R N -0.445 119.958 120.500 -0.160 0.000 2.189 193 R HA -0.060 4.281 4.340 0.002 0.000 0.223 193 R C 1.341 177.578 176.300 -0.105 0.000 1.092 193 R CA 1.397 57.432 56.100 -0.108 0.000 0.989 193 R CB -0.100 30.152 30.300 -0.080 0.000 0.876 193 R HN 0.671 nan 8.270 nan 0.000 0.457 194 E N -0.392 119.726 120.200 -0.136 0.000 2.460 194 E HA 0.047 4.398 4.350 0.002 0.000 0.200 194 E C 0.005 176.550 176.600 -0.091 0.000 1.011 194 E CA 0.041 56.383 56.400 -0.098 0.000 0.912 194 E CB 0.555 30.204 29.700 -0.084 0.000 0.953 194 E HN 0.101 nan 8.360 nan 0.000 0.494 195 Q N 1.230 120.946 119.800 -0.140 0.000 2.271 195 Q HA 0.300 4.641 4.340 0.002 0.000 0.258 195 Q C -0.569 175.392 176.000 -0.064 0.000 0.936 195 Q CA -0.246 55.504 55.803 -0.088 0.000 0.909 195 Q CB 1.436 30.091 28.738 -0.138 0.000 1.253 195 Q HN 0.107 nan 8.270 nan 0.000 0.440 196 N N 2.010 120.696 118.700 -0.023 0.000 2.430 196 N HA 0.221 4.962 4.740 0.002 0.000 0.292 196 N C -0.418 175.089 175.510 -0.004 0.000 1.051 196 N CA -0.667 52.369 53.050 -0.023 0.000 0.917 196 N CB 1.638 40.121 38.487 -0.007 0.000 1.164 196 N HN 0.351 nan 8.380 nan 0.000 0.484 197 L N 3.273 124.483 121.223 -0.022 0.000 2.513 197 L HA 0.053 4.394 4.340 0.002 0.000 0.272 197 L C 0.877 177.777 176.870 0.050 0.000 1.187 197 L CA 0.471 55.319 54.840 0.013 0.000 0.895 197 L CB 0.138 42.191 42.059 -0.010 0.000 1.147 197 L HN 0.527 nan 8.230 nan 0.000 0.483 198 I N 5.189 125.812 120.570 0.087 0.000 3.136 198 I HA 0.162 4.333 4.170 0.002 0.000 0.262 198 I C 0.449 176.636 176.117 0.116 0.000 1.132 198 I CA 1.023 62.375 61.300 0.087 0.000 1.450 198 I CB -0.331 37.709 38.000 0.068 0.000 1.315 198 I HN 0.498 nan 8.210 nan 0.000 0.460 199 V N -2.154 117.847 119.914 0.145 0.000 3.130 199 V HA 0.632 4.753 4.120 0.002 0.000 0.310 199 V C -1.503 174.678 176.094 0.144 0.000 1.158 199 V CA -0.673 61.691 62.300 0.107 0.000 1.029 199 V CB 3.051 34.882 31.823 0.013 0.000 1.057 199 V HN 0.233 nan 8.190 nan 0.000 0.436 200 Y N 2.184 122.483 120.300 -0.002 0.000 2.325 200 Y HA 0.685 5.236 4.550 0.002 0.000 0.336 200 Y C -1.009 174.954 175.900 0.105 0.000 1.130 200 Y CA -1.026 57.121 58.100 0.077 0.000 1.264 200 Y CB 1.209 39.742 38.460 0.122 0.000 1.128 200 Y HN 0.986 nan 8.280 nan 0.000 0.469 201 Q N 3.176 123.130 119.800 0.256 0.000 2.456 201 Q HA 0.804 5.145 4.340 0.002 0.000 0.283 201 Q C -1.805 174.164 176.000 -0.051 0.000 1.084 201 Q CA -1.230 54.568 55.803 -0.008 0.000 0.801 201 Q CB 3.797 32.365 28.738 -0.284 0.000 1.434 201 Q HN 0.393 nan 8.270 nan 0.000 0.419 202 V N 0.001 119.692 119.914 -0.372 0.000 2.876 202 V HA 0.982 5.103 4.120 0.002 0.000 0.312 202 V C -0.734 175.171 176.094 -0.314 0.000 1.085 202 V CA 0.159 62.162 62.300 -0.496 0.000 0.945 202 V CB 1.900 33.152 31.823 -0.952 0.000 1.017 202 V HN 0.913 nan 8.190 nan 0.000 0.428 203 G N 2.421 111.044 108.800 -0.295 0.000 2.494 203 G HA2 0.516 4.477 3.960 0.002 0.000 0.308 203 G HA3 0.516 4.477 3.960 0.002 0.000 0.308 203 G C -1.006 173.582 174.900 -0.521 0.000 1.263 203 G CA 0.275 45.123 45.100 -0.421 0.000 0.840 203 G HN 0.957 nan 8.290 nan 0.000 0.479 204 T N 0.390 114.614 114.554 -0.550 0.000 2.881 204 T HA 0.544 4.895 4.350 0.002 0.000 0.291 204 T C -0.953 173.665 174.700 -0.136 0.000 0.990 204 T CA -0.352 61.478 62.100 -0.450 0.000 0.976 204 T CB 1.193 69.634 68.868 -0.713 0.000 0.970 204 T HN 0.390 nan 8.240 nan 0.000 0.438 205 E N 3.093 123.246 120.200 -0.077 0.000 2.259 205 E HA 0.359 4.710 4.350 0.002 0.000 0.281 205 E C -0.552 175.915 176.600 -0.220 0.000 1.037 205 E CA -0.477 55.845 56.400 -0.131 0.000 0.854 205 E CB 0.678 30.254 29.700 -0.206 0.000 1.051 205 E HN 0.564 nan 8.360 nan 0.000 0.409 206 C N 4.143 123.169 119.300 -0.457 0.000 2.319 206 C HA 0.350 4.811 4.460 0.002 0.000 0.323 206 C C 0.511 175.194 174.990 -0.511 0.000 1.277 206 C CA -0.657 57.972 59.018 -0.648 0.000 1.517 206 C CB -0.605 26.318 27.740 -1.361 0.000 2.206 206 C HN 0.805 nan 8.230 nan 0.000 0.486 207 F N 1.365 121.133 119.950 -0.305 0.000 2.387 207 F HA 0.258 4.785 4.527 0.001 0.000 0.278 207 F C 1.632 177.427 175.800 -0.008 0.000 1.010 207 F CA 0.700 58.589 58.000 -0.186 0.000 1.236 207 F CB -0.437 38.516 39.000 -0.078 0.000 1.137 207 F HN 0.587 nan 8.300 nan 0.000 0.604 208 T N -2.098 112.713 114.554 0.429 0.000 2.821 208 T HA 0.712 5.063 4.350 0.002 0.000 0.306 208 T C -0.292 174.732 174.700 0.539 0.000 1.313 208 T CA -0.435 61.943 62.100 0.464 0.000 1.012 208 T CB 1.614 70.648 68.868 0.277 0.000 1.298 208 T HN 0.925 nan 8.240 nan 0.000 0.502 209 G N -0.930 108.115 108.800 0.408 0.000 2.331 209 G HA2 0.614 4.575 3.960 0.002 0.000 0.479 209 G HA3 0.614 4.575 3.960 0.002 0.000 0.479 209 G C 0.130 174.999 174.900 -0.052 0.000 1.262 209 G CA 0.368 45.559 45.100 0.151 0.000 1.029 209 G HN 2.842 nan 8.290 nan 0.000 0.487 210 G N -1.277 107.368 108.800 -0.259 0.000 2.592 210 G HA2 0.421 4.382 3.960 0.002 0.000 0.684 210 G HA3 0.421 4.382 3.960 0.002 0.000 0.684 210 G C -2.768 172.013 174.900 -0.198 0.000 1.291 210 G CA 0.233 45.098 45.100 -0.391 0.000 0.891 210 G HN 1.378 nan 8.290 nan 0.000 0.544 211 P HA 0.520 nan 4.420 nan 0.000 0.268 211 P C 0.035 177.136 177.300 -0.332 0.000 1.204 211 P CA 0.889 63.839 63.100 -0.251 0.000 0.768 211 P CB 1.152 32.763 31.700 -0.147 0.000 0.842 212 A N 3.078 125.584 122.820 -0.523 0.000 2.527 212 A HA 0.850 5.171 4.320 0.002 0.000 0.293 212 A C -0.917 176.495 177.584 -0.287 0.000 1.117 212 A CA -0.726 51.038 52.037 -0.456 0.000 0.723 212 A CB 1.818 20.347 19.000 -0.785 0.000 1.313 212 A HN 0.517 nan 8.150 nan 0.000 0.411 213 R N 0.632 121.127 120.500 -0.009 0.000 2.522 213 R HA 0.469 4.810 4.340 0.002 0.000 0.283 213 R C -2.195 174.054 176.300 -0.086 0.000 1.074 213 R CA -0.470 55.641 56.100 0.018 0.000 0.925 213 R CB 1.244 31.524 30.300 -0.033 0.000 1.205 213 R HN 0.737 nan 8.270 nan 0.000 0.436 214 F N 3.287 123.002 119.950 -0.393 0.000 2.410 214 F HA 0.448 4.975 4.527 0.001 0.000 0.349 214 F C -0.870 174.653 175.800 -0.461 0.000 1.117 214 F CA 0.040 57.578 58.000 -0.771 0.000 1.104 214 F CB 1.764 40.262 39.000 -0.837 0.000 1.122 214 F HN 0.306 nan 8.300 nan 0.000 0.483 215 T N 6.299 120.256 114.554 -0.994 0.000 2.786 215 T HA 0.200 4.551 4.350 0.002 0.000 0.283 215 T C -1.065 172.968 174.700 -1.112 0.000 0.992 215 T CA -0.436 61.157 62.100 -0.844 0.000 0.954 215 T CB 0.702 69.309 68.868 -0.435 0.000 0.934 215 T HN 0.762 nan 8.240 nan 0.000 0.440 216 C N 5.792 124.401 119.300 -1.152 0.000 2.227 216 C HA 0.333 4.794 4.460 0.002 0.000 0.333 216 C C 1.833 176.611 174.990 -0.355 0.000 1.145 216 C CA -0.623 57.933 59.018 -0.769 0.000 1.643 216 C CB -1.284 25.850 27.740 -1.011 0.000 2.185 216 C HN 0.981 nan 8.230 nan 0.000 0.497 217 R N 1.879 122.254 120.500 -0.208 0.000 2.115 217 R HA 0.040 4.381 4.340 0.002 0.000 0.230 217 R C -0.103 176.181 176.300 -0.026 0.000 1.111 217 R CA 1.076 57.110 56.100 -0.111 0.000 0.976 217 R CB 0.065 30.310 30.300 -0.091 0.000 0.870 217 R HN 0.767 nan 8.270 nan 0.000 0.445 218 D N -1.868 118.558 120.400 0.043 0.000 2.769 218 D HA 0.206 4.847 4.640 0.002 0.000 0.219 218 D C -2.012 174.436 176.300 0.247 0.000 1.245 218 D CA -0.606 53.460 54.000 0.110 0.000 0.801 218 D CB 1.178 42.021 40.800 0.071 0.000 1.598 218 D HN -0.167 nan 8.370 nan 0.000 0.485 219 F N 3.021 123.019 119.950 0.080 0.000 2.547 219 F HA 0.664 5.192 4.527 0.002 0.000 0.316 219 F C -1.242 174.578 175.800 0.034 0.000 1.121 219 F CA -0.405 57.662 58.000 0.112 0.000 0.911 219 F CB 1.335 40.432 39.000 0.162 0.000 1.179 219 F HN 0.301 nan 8.300 nan 0.000 0.443 220 R N 4.099 124.211 120.500 -0.646 0.000 2.686 220 R HA 0.914 5.255 4.340 0.002 0.000 0.283 220 R C -1.633 174.239 176.300 -0.712 0.000 0.978 220 R CA -1.297 54.508 56.100 -0.492 0.000 0.897 220 R CB 2.154 32.370 30.300 -0.141 0.000 1.192 220 R HN 0.756 nan 8.270 nan 0.000 0.457 221 A N 2.195 124.791 122.820 -0.373 0.000 2.488 221 A HA 0.584 4.905 4.320 0.002 0.000 0.298 221 A C -1.612 175.883 177.584 -0.147 0.000 1.044 221 A CA -0.833 51.031 52.037 -0.289 0.000 0.693 221 A CB 1.561 20.259 19.000 -0.502 0.000 1.272 221 A HN 0.606 nan 8.150 nan 0.000 0.402 222 D N 0.438 120.800 120.400 -0.064 0.000 2.477 222 D HA 0.668 5.309 4.640 0.002 0.000 0.234 222 D C -1.139 175.160 176.300 -0.001 0.000 1.048 222 D CA -0.207 53.752 54.000 -0.069 0.000 0.959 222 D CB 2.321 43.003 40.800 -0.197 0.000 1.408 222 D HN 0.485 nan 8.370 nan 0.000 0.496 223 L N 0.938 122.159 121.223 -0.003 0.000 2.516 223 L HA 0.424 4.765 4.340 0.002 0.000 0.267 223 L C -1.638 175.333 176.870 0.169 0.000 0.957 223 L CA -0.555 54.313 54.840 0.047 0.000 0.860 223 L CB 1.200 43.366 42.059 0.178 0.000 1.265 223 L HN 0.296 nan 8.230 nan 0.000 0.403 224 W N 0.000 121.327 121.300 0.046 0.000 2.388 224 W HA 0.000 4.661 4.660 0.001 0.000 0.303 224 W CA 0.000 57.359 57.345 0.024 0.000 1.226 224 W CB 0.000 29.472 29.460 0.020 0.000 1.126 224 W HN 0.000 nan 8.180 nan 0.000 0.535