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 3i6l_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFST SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DEETGKVKAH SQTDRENLRI ALRYYNQSEA GSHTLQMMFG DATA SEQUENCE cDVGSDGRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HVAEQQRAYL EGTcVDGLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.736 174.900 -0.273 0.000 0.946 1 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 2 S N -0.581 114.943 115.700 -0.293 0.000 2.610 2 S HA 0.778 5.239 4.470 -0.014 0.000 0.273 2 S C -0.377 173.958 174.600 -0.441 0.000 1.274 2 S CA -0.495 57.562 58.200 -0.239 0.000 1.023 2 S CB 1.218 64.351 63.200 -0.111 0.000 0.962 2 S HN 0.713 nan 8.310 nan 0.000 0.523 3 H N 0.157 119.233 119.070 0.010 0.000 2.907 3 H HA 0.732 5.281 4.556 -0.011 0.000 0.361 3 H C -0.545 174.810 175.328 0.044 0.000 1.194 3 H CA -0.638 55.426 56.048 0.028 0.000 1.152 3 H CB 2.004 31.779 29.762 0.022 0.000 1.867 3 H HN 0.897 nan 8.280 nan 0.000 0.561 4 S N 0.674 116.498 115.700 0.207 0.000 2.564 4 S HA 0.587 5.048 4.470 -0.014 0.000 0.274 4 S C -0.754 173.953 174.600 0.179 0.000 1.124 4 S CA -0.964 57.335 58.200 0.164 0.000 0.869 4 S CB 2.664 65.939 63.200 0.124 0.000 1.105 4 S HN 0.602 nan 8.310 nan 0.000 0.472 5 M N 2.458 122.160 119.600 0.171 0.000 2.326 5 M HA 0.599 5.071 4.480 -0.014 0.000 0.306 5 M C -1.440 174.902 176.300 0.069 0.000 1.054 5 M CA -0.405 54.994 55.300 0.165 0.000 0.922 5 M CB 1.509 34.237 32.600 0.213 0.000 1.632 5 M HN 0.798 nan 8.290 nan 0.000 0.436 6 R N 3.588 124.036 120.500 -0.087 0.000 2.686 6 R HA 0.481 4.813 4.340 -0.014 0.000 0.286 6 R C -2.007 173.838 176.300 -0.760 0.000 0.969 6 R CA -0.680 55.156 56.100 -0.440 0.000 0.898 6 R CB 1.913 31.788 30.300 -0.709 0.000 1.183 6 R HN 0.673 nan 8.270 nan 0.000 0.456 7 Y N 1.291 121.067 120.300 -0.873 0.000 2.364 7 Y HA 0.464 5.006 4.550 -0.013 0.000 0.340 7 Y C -0.432 174.916 175.900 -0.920 0.000 0.975 7 Y CA -0.612 56.958 58.100 -0.883 0.000 1.089 7 Y CB 1.471 39.236 38.460 -1.158 0.000 1.192 7 Y HN 0.378 nan 8.280 nan 0.000 0.454 8 F N 1.405 121.335 119.950 -0.034 0.000 2.508 8 F HA 0.699 5.216 4.527 -0.017 0.000 0.325 8 F C -0.078 175.697 175.800 -0.041 0.000 1.090 8 F CA -0.858 57.119 58.000 -0.039 0.000 0.945 8 F CB 2.188 41.185 39.000 -0.005 0.000 1.156 8 F HN 0.346 nan 8.300 nan 0.000 0.463 9 S N 0.492 116.272 115.700 0.134 0.000 2.546 9 S HA 0.872 5.334 4.470 -0.014 0.000 0.274 9 S C -1.157 173.453 174.600 0.017 0.000 1.121 9 S CA -0.650 57.535 58.200 -0.025 0.000 0.887 9 S CB 1.956 65.183 63.200 0.045 0.000 1.094 9 S HN 0.514 nan 8.310 nan 0.000 0.474 10 T N 2.292 116.780 114.554 -0.110 0.000 2.928 10 T HA 0.640 4.981 4.350 -0.014 0.000 0.296 10 T C -0.889 173.841 174.700 0.049 0.000 1.000 10 T CA -0.655 61.453 62.100 0.015 0.000 0.989 10 T CB 1.579 70.443 68.868 -0.008 0.000 1.005 10 T HN 0.665 nan 8.240 nan 0.000 0.442 11 S N 2.035 117.853 115.700 0.197 0.000 2.454 11 S HA 0.744 5.206 4.470 -0.014 0.000 0.306 11 S C -0.438 174.261 174.600 0.165 0.000 1.100 11 S CA -0.808 57.544 58.200 0.252 0.000 1.087 11 S CB 1.487 64.888 63.200 0.336 0.000 1.019 11 S HN 0.549 nan 8.310 nan 0.000 0.480 12 V N 2.590 122.582 119.914 0.130 0.000 2.577 12 V HA 0.486 4.598 4.120 -0.014 0.000 0.303 12 V C 0.161 176.307 176.094 0.086 0.000 1.042 12 V CA -0.988 61.362 62.300 0.084 0.000 0.872 12 V CB 1.828 33.676 31.823 0.042 0.000 0.998 12 V HN 0.994 nan 8.190 nan 0.000 0.423 13 S N 4.684 120.436 115.700 0.088 0.000 2.564 13 S HA 0.475 4.937 4.470 -0.014 0.000 0.278 13 S C 0.047 174.672 174.600 0.042 0.000 1.333 13 S CA -0.607 57.640 58.200 0.078 0.000 1.048 13 S CB 0.587 63.852 63.200 0.107 0.000 0.900 13 S HN 0.711 nan 8.310 nan 0.000 0.505 14 R N 2.045 122.567 120.500 0.038 0.000 2.860 14 R HA 0.300 4.632 4.340 -0.014 0.000 0.282 14 R C -2.888 173.424 176.300 0.020 0.000 1.408 14 R CA -1.787 54.325 56.100 0.020 0.000 1.636 14 R CB 0.479 30.791 30.300 0.021 0.000 1.187 14 R HN 0.480 nan 8.270 nan 0.000 0.611 15 P HA -0.014 nan 4.420 nan 0.000 0.263 15 P C 0.882 178.191 177.300 0.014 0.000 1.195 15 P CA 0.972 64.086 63.100 0.023 0.000 0.762 15 P CB 0.913 32.630 31.700 0.027 0.000 0.799 16 G N 3.722 112.531 108.800 0.016 0.000 2.234 16 G HA2 -0.335 3.617 3.960 -0.014 0.000 0.260 16 G HA3 -0.335 3.617 3.960 -0.014 0.000 0.260 16 G C 0.811 175.716 174.900 0.009 0.000 0.987 16 G CA -0.035 45.072 45.100 0.011 0.000 0.625 16 G HN 0.562 nan 8.290 nan 0.000 0.532 17 R N 0.207 120.713 120.500 0.010 0.000 2.577 17 R HA 0.528 4.860 4.340 -0.014 0.000 0.344 17 R C 1.033 177.339 176.300 0.011 0.000 1.037 17 R CA 0.558 56.663 56.100 0.008 0.000 1.102 17 R CB 0.851 31.153 30.300 0.004 0.000 1.313 17 R HN 1.352 nan 8.270 nan 0.000 0.561 18 G N 0.409 109.218 108.800 0.015 0.000 2.316 18 G HA2 -0.120 3.832 3.960 -0.014 0.000 0.349 18 G HA3 -0.120 3.832 3.960 -0.014 0.000 0.349 18 G C -1.424 173.492 174.900 0.026 0.000 1.274 18 G CA -1.000 44.111 45.100 0.019 0.000 1.018 18 G HN -0.036 nan 8.290 nan 0.000 0.486 19 E N 0.528 120.747 120.200 0.031 0.000 2.314 19 E HA 0.533 4.875 4.350 -0.014 0.000 0.262 19 E C -2.137 174.496 176.600 0.055 0.000 1.093 19 E CA -1.529 54.895 56.400 0.040 0.000 0.908 19 E CB 0.457 30.181 29.700 0.039 0.000 1.091 19 E HN 0.236 nan 8.360 nan 0.000 0.425 20 P HA 0.039 nan 4.420 nan 0.000 0.266 20 P C -0.285 177.087 177.300 0.120 0.000 1.195 20 P CA 0.336 63.492 63.100 0.093 0.000 0.768 20 P CB 0.477 32.240 31.700 0.106 0.000 0.838 21 R N 2.805 123.378 120.500 0.121 0.000 2.297 21 R HA 0.457 4.789 4.340 -0.014 0.000 0.308 21 R C -1.049 175.391 176.300 0.232 0.000 1.029 21 R CA -0.536 55.649 56.100 0.142 0.000 0.929 21 R CB 0.222 30.568 30.300 0.077 0.000 1.046 21 R HN 0.383 nan 8.270 nan 0.000 0.461 22 F N 5.804 125.824 119.950 0.116 0.000 2.482 22 F HA 0.532 5.051 4.527 -0.013 0.000 0.331 22 F C -1.110 174.801 175.800 0.186 0.000 1.115 22 F CA -0.740 57.366 58.000 0.177 0.000 0.955 22 F CB 0.973 40.121 39.000 0.245 0.000 1.136 22 F HN 0.332 nan 8.300 nan 0.000 0.452 23 I N 5.874 126.161 120.570 -0.471 0.000 2.478 23 I HA 0.637 4.799 4.170 -0.014 0.000 0.287 23 I C -0.793 175.022 176.117 -0.504 0.000 1.042 23 I CA -0.763 60.345 61.300 -0.320 0.000 1.067 23 I CB 1.786 39.709 38.000 -0.129 0.000 1.233 23 I HN 0.745 nan 8.210 nan 0.000 0.431 24 A N 5.781 128.448 122.820 -0.254 0.000 2.356 24 A HA 0.961 5.273 4.320 -0.014 0.000 0.323 24 A C -1.085 176.544 177.584 0.075 0.000 1.119 24 A CA -0.614 51.376 52.037 -0.078 0.000 0.790 24 A CB 1.945 20.984 19.000 0.065 0.000 1.273 24 A HN 0.433 nan 8.150 nan 0.000 0.452 25 V N 0.155 120.146 119.914 0.129 0.000 2.888 25 V HA 0.746 4.858 4.120 -0.014 0.000 0.309 25 V C 0.300 176.442 176.094 0.081 0.000 1.114 25 V CA -0.019 62.341 62.300 0.100 0.000 0.940 25 V CB 2.485 34.431 31.823 0.205 0.000 1.021 25 V HN 1.395 nan 8.190 nan 0.000 0.426 26 G N 2.199 110.841 108.800 -0.263 0.000 2.530 26 G HA2 0.695 4.647 3.960 -0.014 0.000 0.316 26 G HA3 0.695 4.647 3.960 -0.014 0.000 0.316 26 G C -1.971 172.648 174.900 -0.468 0.000 1.298 26 G CA -0.317 44.391 45.100 -0.654 0.000 0.948 26 G HN 0.434 nan 8.290 nan 0.000 0.486 27 Y N 0.574 120.858 120.300 -0.026 0.000 2.485 27 Y HA 0.534 5.077 4.550 -0.011 0.000 0.345 27 Y C -0.091 176.045 175.900 0.394 0.000 0.998 27 Y CA -0.782 57.502 58.100 0.307 0.000 1.059 27 Y CB 2.974 41.608 38.460 0.291 0.000 1.234 27 Y HN 0.355 nan 8.280 nan 0.000 0.461 28 V N 4.335 124.598 119.914 0.582 0.000 2.350 28 V HA 0.296 4.408 4.120 -0.014 0.000 0.285 28 V C -0.361 175.979 176.094 0.409 0.000 1.014 28 V CA -0.757 61.763 62.300 0.366 0.000 0.831 28 V CB 0.598 32.534 31.823 0.189 0.000 1.000 28 V HN 0.980 nan 8.190 nan 0.000 0.433 29 D N 3.317 123.918 120.400 0.335 0.000 3.528 29 D HA -0.223 4.408 4.640 -0.014 0.000 0.163 29 D C 0.453 176.963 176.300 0.350 0.000 1.069 29 D CA 1.582 55.760 54.000 0.296 0.000 1.082 29 D CB -0.313 40.691 40.800 0.340 0.000 0.538 29 D HN 0.672 nan 8.370 nan 0.000 0.579 30 D N 0.803 121.436 120.400 0.388 0.000 2.460 30 D HA 0.165 4.797 4.640 -0.014 0.000 0.229 30 D C -0.292 176.476 176.300 0.780 0.000 1.170 30 D CA 0.457 54.730 54.000 0.454 0.000 0.827 30 D CB 0.126 41.041 40.800 0.193 0.000 0.973 30 D HN 0.047 nan 8.370 nan 0.000 0.496 31 T N 0.751 115.760 114.554 0.758 0.000 2.809 31 T HA 0.180 4.521 4.350 -0.014 0.000 0.284 31 T C -0.080 174.848 174.700 0.380 0.000 0.992 31 T CA -0.590 61.853 62.100 0.571 0.000 0.957 31 T CB 2.660 71.835 68.868 0.512 0.000 0.942 31 T HN -0.035 nan 8.240 nan 0.000 0.439 32 Q N 2.341 122.129 119.800 -0.019 0.000 2.340 32 Q HA 0.384 4.716 4.340 -0.014 0.000 0.249 32 Q C -0.229 175.679 176.000 -0.154 0.000 0.957 32 Q CA -0.238 55.254 55.803 -0.517 0.000 0.882 32 Q CB 0.413 28.742 28.738 -0.682 0.000 1.235 32 Q HN 0.829 nan 8.270 nan 0.000 0.439 33 F N 1.908 121.653 119.950 -0.342 0.000 2.856 33 F HA 0.309 4.827 4.527 -0.015 0.000 0.338 33 F C -0.664 175.007 175.800 -0.215 0.000 1.005 33 F CA -0.294 57.467 58.000 -0.398 0.000 1.155 33 F CB 0.411 39.055 39.000 -0.593 0.000 1.010 33 F HN 0.217 nan 8.300 nan 0.000 0.587 34 V N 0.751 120.238 119.914 -0.712 0.000 3.159 34 V HA 0.924 5.035 4.120 -0.014 0.000 0.308 34 V C -1.080 174.898 176.094 -0.194 0.000 1.190 34 V CA -1.128 60.974 62.300 -0.331 0.000 1.037 34 V CB 1.946 33.602 31.823 -0.277 0.000 1.060 34 V HN 0.607 nan 8.190 nan 0.000 0.437 35 R N 1.476 121.971 120.500 -0.008 0.000 2.680 35 R HA 0.827 5.159 4.340 -0.014 0.000 0.269 35 R C -2.024 174.385 176.300 0.181 0.000 1.026 35 R CA -0.584 55.541 56.100 0.042 0.000 0.889 35 R CB 1.689 31.974 30.300 -0.025 0.000 1.241 35 R HN 1.021 nan 8.270 nan 0.000 0.463 36 F N 1.632 121.609 119.950 0.044 0.000 2.573 36 F HA 0.474 4.992 4.527 -0.015 0.000 0.316 36 F C -1.628 174.224 175.800 0.086 0.000 1.148 36 F CA -0.665 57.395 58.000 0.099 0.000 0.940 36 F CB 2.300 41.415 39.000 0.191 0.000 1.214 36 F HN 0.748 nan 8.300 nan 0.000 0.448 37 D N 3.084 123.106 120.400 -0.631 0.000 2.471 37 D HA 0.198 4.830 4.640 -0.014 0.000 0.245 37 D C 0.731 176.671 176.300 -0.600 0.000 1.116 37 D CA -0.033 53.725 54.000 -0.403 0.000 0.853 37 D CB 1.936 42.600 40.800 -0.228 0.000 1.123 37 D HN 0.519 nan 8.370 nan 0.000 0.540 38 S N 2.632 118.191 115.700 -0.235 0.000 2.420 38 S HA -0.209 4.253 4.470 -0.014 0.000 0.237 38 S C 1.183 175.742 174.600 -0.067 0.000 1.023 38 S CA 0.971 59.144 58.200 -0.046 0.000 0.991 38 S CB 0.010 63.375 63.200 0.275 0.000 0.792 38 S HN 0.416 nan 8.310 nan 0.000 0.488 39 D N 2.189 122.546 120.400 -0.071 0.000 2.277 39 D HA 0.355 4.986 4.640 -0.014 0.000 0.208 39 D C 1.013 177.267 176.300 -0.076 0.000 0.962 39 D CA 0.820 54.791 54.000 -0.048 0.000 0.865 39 D CB -0.368 40.414 40.800 -0.031 0.000 0.939 39 D HN 0.626 nan 8.370 nan 0.000 0.510 40 A N 0.183 122.924 122.820 -0.133 0.000 2.406 40 A HA 0.451 4.763 4.320 -0.014 0.000 0.243 40 A C 1.481 179.007 177.584 -0.097 0.000 1.082 40 A CA 0.465 52.428 52.037 -0.124 0.000 0.786 40 A CB 0.519 19.416 19.000 -0.170 0.000 1.029 40 A HN 0.151 nan 8.150 nan 0.000 0.495 41 A N 0.913 123.692 122.820 -0.068 0.000 1.897 41 A HA 0.013 4.325 4.320 -0.014 0.000 0.215 41 A C 2.470 180.033 177.584 -0.036 0.000 1.181 41 A CA 1.976 53.987 52.037 -0.042 0.000 0.620 41 A CB -1.104 17.876 19.000 -0.033 0.000 0.821 41 A HN 1.453 nan 8.150 nan 0.000 0.443 42 S N -1.560 114.111 115.700 -0.049 0.000 2.380 42 S HA -0.309 4.153 4.470 -0.014 0.000 0.229 42 S C 1.281 175.885 174.600 0.007 0.000 1.043 42 S CA 2.226 60.408 58.200 -0.031 0.000 1.038 42 S CB -0.300 62.870 63.200 -0.050 0.000 0.872 42 S HN 0.595 nan 8.310 nan 0.000 0.456 43 Q N -0.008 119.783 119.800 -0.014 0.000 2.494 43 Q HA -0.111 4.221 4.340 -0.014 0.000 0.266 43 Q C -0.572 175.605 176.000 0.295 0.000 1.053 43 Q CA 0.988 56.849 55.803 0.097 0.000 1.029 43 Q CB -1.491 27.310 28.738 0.106 0.000 1.423 43 Q HN 0.712 nan 8.270 nan 0.000 0.516 44 R N -0.639 120.007 120.500 0.243 0.000 2.795 44 R HA 0.522 4.854 4.340 -0.014 0.000 0.275 44 R C -0.232 176.331 176.300 0.438 0.000 0.981 44 R CA -1.369 54.924 56.100 0.322 0.000 0.917 44 R CB 1.063 31.456 30.300 0.156 0.000 1.202 44 R HN 0.209 nan 8.270 nan 0.000 0.469 45 M N 2.103 121.980 119.600 0.463 0.000 2.269 45 M HA 0.036 4.508 4.480 -0.014 0.000 0.350 45 M C -0.670 175.846 176.300 0.359 0.000 1.429 45 M CA 1.205 56.774 55.300 0.448 0.000 1.063 45 M CB 0.206 33.041 32.600 0.392 0.000 1.841 45 M HN 0.361 nan 8.290 nan 0.000 0.455 46 E N 6.981 127.313 120.200 0.221 0.000 2.212 46 E HA 0.493 4.835 4.350 -0.014 0.000 0.268 46 E C -2.475 174.138 176.600 0.023 0.000 0.902 46 E CA -2.142 54.243 56.400 -0.025 0.000 0.779 46 E CB 1.141 30.799 29.700 -0.069 0.000 1.172 46 E HN 0.477 nan 8.360 nan 0.000 0.409 47 P HA 0.057 nan 4.420 nan 0.000 0.268 47 P C -0.276 176.977 177.300 -0.079 0.000 1.205 47 P CA -0.113 62.985 63.100 -0.003 0.000 0.771 47 P CB 0.882 32.472 31.700 -0.183 0.000 0.858 48 R N 0.728 121.166 120.500 -0.103 0.000 2.538 48 R HA 0.481 4.812 4.340 -0.014 0.000 0.372 48 R C -0.030 176.140 176.300 -0.217 0.000 0.950 48 R CA -0.245 55.763 56.100 -0.154 0.000 1.168 48 R CB 0.828 31.030 30.300 -0.163 0.000 1.542 48 R HN 0.562 nan 8.270 nan 0.000 0.536 49 A N 0.866 123.488 122.820 -0.330 0.000 2.515 49 A HA 0.636 4.948 4.320 -0.014 0.000 0.298 49 A C -2.301 174.982 177.584 -0.501 0.000 1.059 49 A CA -1.228 50.490 52.037 -0.532 0.000 0.698 49 A CB 1.974 20.322 19.000 -1.086 0.000 1.289 49 A HN -0.196 nan 8.150 nan 0.000 0.404 50 P HA -0.119 nan 4.420 nan 0.000 0.218 50 P C 1.249 178.513 177.300 -0.060 0.000 1.149 50 P CA 1.458 64.484 63.100 -0.124 0.000 0.817 50 P CB -0.027 31.666 31.700 -0.013 0.000 0.785 51 W N -1.679 119.634 121.300 0.021 0.000 2.937 51 W HA 0.194 4.845 4.660 -0.015 0.000 0.245 51 W C 0.981 177.504 176.519 0.007 0.000 1.306 51 W CA -0.190 57.158 57.345 0.006 0.000 1.470 51 W CB -0.977 28.470 29.460 -0.022 0.000 1.132 51 W HN -0.095 nan 8.180 nan 0.000 0.675 52 I N 1.590 122.091 120.570 -0.115 0.000 3.228 52 I HA -0.013 4.149 4.170 -0.014 0.000 0.279 52 I C 2.217 178.474 176.117 0.233 0.000 1.221 52 I CA 0.973 62.281 61.300 0.013 0.000 1.458 52 I CB -0.219 37.717 38.000 -0.107 0.000 1.105 52 I HN -0.164 nan 8.210 nan 0.000 0.445 53 E N 0.378 120.687 120.200 0.181 0.000 2.160 53 E HA -0.304 4.038 4.350 -0.014 0.000 0.195 53 E C 1.910 178.658 176.600 0.246 0.000 0.991 53 E CA 1.389 57.922 56.400 0.222 0.000 0.810 53 E CB -0.136 29.604 29.700 0.067 0.000 0.742 53 E HN 0.685 nan 8.360 nan 0.000 0.466 54 Q N 0.946 120.852 119.800 0.177 0.000 2.439 54 Q HA -0.081 4.251 4.340 -0.014 0.000 0.211 54 Q C -0.031 176.049 176.000 0.134 0.000 0.978 54 Q CA 0.653 56.540 55.803 0.140 0.000 0.897 54 Q CB -0.055 28.748 28.738 0.108 0.000 0.956 54 Q HN 0.093 nan 8.270 nan 0.000 0.483 55 E N 2.026 122.303 120.200 0.128 0.000 2.324 55 E HA 0.166 4.508 4.350 -0.014 0.000 0.271 55 E C 0.321 177.046 176.600 0.209 0.000 1.028 55 E CA 0.413 56.795 56.400 -0.030 0.000 0.890 55 E CB 0.770 30.089 29.700 -0.636 0.000 1.004 55 E HN 0.371 nan 8.360 nan 0.000 0.431 56 G N 3.877 112.770 108.800 0.155 0.000 2.732 56 G HA2 0.025 3.976 3.960 -0.014 0.000 0.244 56 G HA3 0.025 3.976 3.960 -0.014 0.000 0.244 56 G C -1.237 173.869 174.900 0.343 0.000 1.226 56 G CA -0.856 44.378 45.100 0.223 0.000 0.860 56 G HN 0.336 nan 8.290 nan 0.000 0.583 57 P HA -0.093 nan 4.420 nan 0.000 0.221 57 P C 1.043 178.511 177.300 0.280 0.000 1.145 57 P CA 1.111 64.418 63.100 0.346 0.000 0.795 57 P CB 0.319 32.143 31.700 0.207 0.000 0.775 58 E N -0.592 119.729 120.200 0.201 0.000 2.051 58 E HA -0.209 4.133 4.350 -0.014 0.000 0.192 58 E C 2.116 178.792 176.600 0.127 0.000 0.991 58 E CA 1.120 57.606 56.400 0.142 0.000 0.799 58 E CB -1.487 28.282 29.700 0.115 0.000 0.748 58 E HN 0.322 nan 8.360 nan 0.000 0.449 59 Y N -0.192 120.096 120.300 -0.019 0.000 2.070 59 Y HA -0.282 4.260 4.550 -0.015 0.000 0.280 59 Y C 1.800 177.595 175.900 -0.176 0.000 1.148 59 Y CA 1.887 59.891 58.100 -0.160 0.000 1.125 59 Y CB -0.576 37.681 38.460 -0.337 0.000 0.975 59 Y HN 0.085 nan 8.280 nan 0.000 0.492 60 W N 0.766 122.189 121.300 0.205 0.000 2.364 60 W HA -0.191 4.460 4.660 -0.014 0.000 0.281 60 W C 2.073 178.602 176.519 0.017 0.000 1.219 60 W CA 0.996 58.399 57.345 0.096 0.000 1.220 60 W CB -0.306 29.250 29.460 0.160 0.000 1.127 60 W HN 0.131 nan 8.180 nan 0.000 0.556 61 D N 0.012 120.532 120.400 0.200 0.000 2.091 61 D HA -0.132 4.500 4.640 -0.014 0.000 0.199 61 D C 1.884 178.201 176.300 0.028 0.000 0.980 61 D CA 1.339 55.408 54.000 0.116 0.000 0.831 61 D CB -0.509 40.351 40.800 0.101 0.000 0.987 61 D HN 0.228 nan 8.370 nan 0.000 0.460 62 E N 0.553 120.736 120.200 -0.028 0.000 2.031 62 E HA -0.166 4.176 4.350 -0.014 0.000 0.193 62 E C 1.978 178.498 176.600 -0.134 0.000 0.994 62 E CA 0.774 57.127 56.400 -0.079 0.000 0.800 62 E CB 0.065 29.709 29.700 -0.094 0.000 0.752 62 E HN 0.186 nan 8.360 nan 0.000 0.447 63 E N 0.250 120.306 120.200 -0.239 0.000 2.097 63 E HA -0.167 4.175 4.350 -0.014 0.000 0.196 63 E C 2.226 178.757 176.600 -0.115 0.000 1.000 63 E CA 1.349 57.601 56.400 -0.246 0.000 0.804 63 E CB -0.639 28.809 29.700 -0.420 0.000 0.740 63 E HN 0.239 nan 8.360 nan 0.000 0.454 64 T N 0.342 114.882 114.554 -0.024 0.000 2.708 64 T HA -0.125 4.217 4.350 -0.014 0.000 0.266 64 T C 1.888 176.528 174.700 -0.101 0.000 1.037 64 T CA 1.573 63.670 62.100 -0.005 0.000 1.146 64 T CB -0.687 68.244 68.868 0.104 0.000 0.865 64 T HN 0.399 nan 8.240 nan 0.000 0.435 65 G N 1.754 110.512 108.800 -0.069 0.000 2.446 65 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.217 65 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.217 65 G C 1.615 176.440 174.900 -0.125 0.000 1.168 65 G CA 0.918 45.969 45.100 -0.082 0.000 0.771 65 G HN 0.444 nan 8.290 nan 0.000 0.551 66 K N -0.398 119.922 120.400 -0.133 0.000 2.057 66 K HA 0.044 4.355 4.320 -0.014 0.000 0.207 66 K C 2.487 178.987 176.600 -0.168 0.000 1.049 66 K CA 0.983 57.185 56.287 -0.142 0.000 0.931 66 K CB -0.406 32.005 32.500 -0.149 0.000 0.714 66 K HN 0.190 nan 8.250 nan 0.000 0.440 67 V N 1.683 121.457 119.914 -0.234 0.000 2.453 67 V HA -0.193 3.918 4.120 -0.014 0.000 0.247 67 V C 1.909 177.669 176.094 -0.555 0.000 1.048 67 V CA 1.615 63.731 62.300 -0.308 0.000 1.049 67 V CB -0.159 31.483 31.823 -0.302 0.000 0.672 67 V HN 0.242 nan 8.190 nan 0.000 0.457 68 K N -0.086 119.960 120.400 -0.591 0.000 2.057 68 K HA -0.124 4.188 4.320 -0.014 0.000 0.207 68 K C 2.195 178.613 176.600 -0.304 0.000 1.049 68 K CA 1.517 57.527 56.287 -0.463 0.000 0.931 68 K CB -0.367 31.992 32.500 -0.236 0.000 0.714 68 K HN 0.549 nan 8.250 nan 0.000 0.440 69 A N 0.412 123.099 122.820 -0.221 0.000 1.930 69 A HA -0.192 4.120 4.320 -0.014 0.000 0.217 69 A C 1.861 179.334 177.584 -0.186 0.000 1.175 69 A CA 1.559 53.499 52.037 -0.163 0.000 0.627 69 A CB -0.652 18.282 19.000 -0.110 0.000 0.815 69 A HN 0.365 nan 8.150 nan 0.000 0.443 70 H N -0.281 118.624 119.070 -0.275 0.000 2.353 70 H HA -0.093 4.455 4.556 -0.014 0.000 0.300 70 H C 2.469 177.493 175.328 -0.507 0.000 1.090 70 H CA 1.880 57.772 56.048 -0.260 0.000 1.327 70 H CB -0.076 29.614 29.762 -0.119 0.000 1.383 70 H HN 0.444 nan 8.280 nan 0.000 0.508 71 S N -0.631 114.507 115.700 -0.937 0.000 2.359 71 S HA -0.233 4.229 4.470 -0.014 0.000 0.223 71 S C 2.073 176.368 174.600 -0.508 0.000 1.039 71 S CA 1.704 59.138 58.200 -1.276 0.000 1.042 71 S CB -0.164 62.496 63.200 -0.900 0.000 0.915 71 S HN 0.506 nan 8.310 nan 0.000 0.439 72 Q N 0.277 119.883 119.800 -0.324 0.000 2.123 72 Q HA -0.022 4.309 4.340 -0.014 0.000 0.199 72 Q C 2.433 178.331 176.000 -0.169 0.000 0.966 72 Q CA 1.695 57.391 55.803 -0.179 0.000 0.845 72 Q CB -1.374 27.289 28.738 -0.126 0.000 0.907 72 Q HN 0.612 nan 8.270 nan 0.000 0.439 73 T N 1.802 116.224 114.554 -0.220 0.000 2.720 73 T HA -0.142 4.200 4.350 -0.014 0.000 0.268 73 T C 1.184 175.775 174.700 -0.182 0.000 1.037 73 T CA 1.613 63.596 62.100 -0.195 0.000 1.144 73 T CB -0.204 68.530 68.868 -0.223 0.000 0.864 73 T HN 0.184 nan 8.240 nan 0.000 0.444 74 D N 0.219 120.478 120.400 -0.235 0.000 2.269 74 D HA 0.012 4.643 4.640 -0.014 0.000 0.208 74 D C 2.184 178.480 176.300 -0.007 0.000 0.963 74 D CA 0.460 54.413 54.000 -0.079 0.000 0.864 74 D CB -0.199 40.631 40.800 0.049 0.000 0.936 74 D HN 0.287 nan 8.370 nan 0.000 0.505 75 R N 0.697 121.177 120.500 -0.033 0.000 2.075 75 R HA -0.095 4.237 4.340 -0.014 0.000 0.232 75 R C 2.002 178.285 176.300 -0.029 0.000 1.126 75 R CA 1.213 57.310 56.100 -0.004 0.000 0.963 75 R CB 0.024 30.316 30.300 -0.013 0.000 0.858 75 R HN 0.129 nan 8.270 nan 0.000 0.435 76 E N -0.083 120.081 120.200 -0.060 0.000 2.150 76 E HA -0.163 4.178 4.350 -0.014 0.000 0.193 76 E C 1.436 177.973 176.600 -0.104 0.000 0.985 76 E CA 0.927 57.282 56.400 -0.075 0.000 0.814 76 E CB 0.087 29.741 29.700 -0.077 0.000 0.752 76 E HN 0.327 nan 8.360 nan 0.000 0.466 77 N N 0.704 119.342 118.700 -0.104 0.000 2.149 77 N HA -0.164 4.568 4.740 -0.014 0.000 0.188 77 N C 1.905 177.316 175.510 -0.165 0.000 1.019 77 N CA 0.813 53.773 53.050 -0.149 0.000 0.857 77 N CB -0.261 38.152 38.487 -0.124 0.000 0.997 77 N HN 0.237 nan 8.380 nan 0.000 0.426 78 L N 0.704 121.890 121.223 -0.062 0.000 2.083 78 L HA -0.119 4.213 4.340 -0.014 0.000 0.209 78 L C 2.394 179.220 176.870 -0.074 0.000 1.083 78 L CA 1.075 55.910 54.840 -0.009 0.000 0.752 78 L CB -0.216 41.892 42.059 0.082 0.000 0.899 78 L HN 0.163 nan 8.230 nan 0.000 0.433 79 R N -0.046 120.398 120.500 -0.093 0.000 2.075 79 R HA -0.082 4.250 4.340 -0.014 0.000 0.232 79 R C 2.253 178.432 176.300 -0.202 0.000 1.126 79 R CA 1.204 57.239 56.100 -0.109 0.000 0.963 79 R CB -0.399 29.852 30.300 -0.083 0.000 0.858 79 R HN 0.349 nan 8.270 nan 0.000 0.435 80 I N 1.038 121.430 120.570 -0.295 0.000 2.142 80 I HA -0.284 3.877 4.170 -0.014 0.000 0.240 80 I C 2.732 178.402 176.117 -0.745 0.000 1.078 80 I CA 1.461 62.440 61.300 -0.535 0.000 1.343 80 I CB -0.561 37.105 38.000 -0.556 0.000 1.046 80 I HN 0.142 nan 8.210 nan 0.000 0.405 81 A N 0.856 123.316 122.820 -0.600 0.000 1.917 81 A HA -0.215 4.097 4.320 -0.014 0.000 0.219 81 A C 2.384 179.843 177.584 -0.208 0.000 1.182 81 A CA 1.546 53.279 52.037 -0.508 0.000 0.633 81 A CB -0.968 17.555 19.000 -0.795 0.000 0.819 81 A HN 0.406 nan 8.150 nan 0.000 0.448 82 L N -1.067 120.054 121.223 -0.170 0.000 2.013 82 L HA -0.245 4.087 4.340 -0.014 0.000 0.212 82 L C 2.951 179.801 176.870 -0.034 0.000 1.073 82 L CA 1.981 56.775 54.840 -0.076 0.000 0.753 82 L CB -0.571 41.447 42.059 -0.068 0.000 0.890 82 L HN 0.477 nan 8.230 nan 0.000 0.432 83 R N -1.291 119.142 120.500 -0.112 0.000 2.070 83 R HA -0.203 4.129 4.340 -0.014 0.000 0.233 83 R C 2.238 178.540 176.300 0.004 0.000 1.137 83 R CA 1.428 57.483 56.100 -0.075 0.000 0.945 83 R CB -0.490 29.730 30.300 -0.133 0.000 0.845 83 R HN 0.274 nan 8.270 nan 0.000 0.430 84 Y N -0.331 119.870 120.300 -0.165 0.000 2.151 84 Y HA -0.245 4.296 4.550 -0.014 0.000 0.284 84 Y C 1.936 177.653 175.900 -0.306 0.000 1.166 84 Y CA 0.962 58.886 58.100 -0.293 0.000 1.163 84 Y CB -0.772 37.397 38.460 -0.484 0.000 0.974 84 Y HN 0.142 nan 8.280 nan 0.000 0.511 85 Y N -0.636 119.714 120.300 0.084 0.000 2.482 85 Y HA 0.095 4.636 4.550 -0.014 0.000 0.270 85 Y C 1.190 177.112 175.900 0.035 0.000 1.152 85 Y CA 0.100 58.233 58.100 0.054 0.000 1.292 85 Y CB -0.430 38.063 38.460 0.054 0.000 1.070 85 Y HN 0.179 nan 8.280 nan 0.000 0.528 86 N N 1.750 120.532 118.700 0.136 0.000 2.714 86 N HA -0.249 4.483 4.740 -0.014 0.000 0.252 86 N C -0.779 174.788 175.510 0.095 0.000 1.014 86 N CA -0.012 53.091 53.050 0.088 0.000 0.735 86 N CB -0.583 37.943 38.487 0.065 0.000 0.924 86 N HN 0.524 nan 8.380 nan 0.000 0.540 87 Q N 0.420 120.276 119.800 0.093 0.000 2.259 87 Q HA 0.252 4.583 4.340 -0.014 0.000 0.246 87 Q C 0.260 176.305 176.000 0.075 0.000 0.920 87 Q CA -0.335 55.516 55.803 0.080 0.000 0.895 87 Q CB 1.424 30.167 28.738 0.009 0.000 1.220 87 Q HN 0.327 nan 8.270 nan 0.000 0.439 88 S N 1.045 116.803 115.700 0.098 0.000 2.560 88 S HA -0.044 4.418 4.470 -0.014 0.000 0.284 88 S C 0.759 175.424 174.600 0.109 0.000 1.327 88 S CA -0.162 58.090 58.200 0.087 0.000 1.055 88 S CB 0.480 63.726 63.200 0.077 0.000 0.868 88 S HN 0.595 nan 8.310 nan 0.000 0.506 89 E N 3.135 123.381 120.200 0.077 0.000 2.472 89 E HA -0.090 4.252 4.350 -0.014 0.000 0.200 89 E C 1.877 178.524 176.600 0.079 0.000 1.046 89 E CA 0.768 57.215 56.400 0.080 0.000 0.871 89 E CB -0.175 29.555 29.700 0.049 0.000 0.806 89 E HN 0.771 nan 8.360 nan 0.000 0.533 90 A N 1.512 124.373 122.820 0.068 0.000 2.066 90 A HA 0.055 4.366 4.320 -0.014 0.000 0.218 90 A C 1.438 179.045 177.584 0.038 0.000 1.157 90 A CA 0.844 52.908 52.037 0.045 0.000 0.670 90 A CB -0.163 18.857 19.000 0.033 0.000 0.804 90 A HN 0.197 nan 8.150 nan 0.000 0.453 91 G N -0.602 108.243 108.800 0.077 0.000 2.420 91 G HA2 0.425 4.377 3.960 -0.014 0.000 0.284 91 G HA3 0.425 4.377 3.960 -0.014 0.000 0.284 91 G C -0.185 174.664 174.900 -0.085 0.000 1.177 91 G CA 0.234 45.326 45.100 -0.014 0.000 0.841 91 G HN 0.212 nan 8.290 nan 0.000 0.527 92 S N 0.560 116.093 115.700 -0.278 0.000 2.499 92 S HA 0.560 5.021 4.470 -0.014 0.000 0.279 92 S C -0.546 173.739 174.600 -0.526 0.000 1.219 92 S CA -0.602 57.456 58.200 -0.236 0.000 1.062 92 S CB 0.280 63.391 63.200 -0.149 0.000 0.978 92 S HN 0.629 nan 8.310 nan 0.000 0.489 93 H N 1.057 120.108 119.070 -0.032 0.000 2.865 93 H HA 0.563 5.111 4.556 -0.014 0.000 0.372 93 H C -0.686 174.606 175.328 -0.060 0.000 1.173 93 H CA -0.612 55.379 56.048 -0.096 0.000 1.147 93 H CB 2.130 31.873 29.762 -0.030 0.000 1.805 93 H HN 0.514 nan 8.280 nan 0.000 0.553 94 T N 2.207 116.743 114.554 -0.030 0.000 2.881 94 T HA 0.378 4.719 4.350 -0.014 0.000 0.290 94 T C -1.200 173.549 174.700 0.082 0.000 1.000 94 T CA -0.645 61.467 62.100 0.020 0.000 0.978 94 T CB 1.305 70.156 68.868 -0.029 0.000 0.997 94 T HN 0.171 nan 8.240 nan 0.000 0.443 95 L N 3.445 124.795 121.223 0.212 0.000 2.325 95 L HA 0.543 4.874 4.340 -0.014 0.000 0.281 95 L C -0.584 176.459 176.870 0.287 0.000 1.004 95 L CA -0.158 54.867 54.840 0.308 0.000 0.823 95 L CB 1.486 43.741 42.059 0.326 0.000 1.236 95 L HN 0.638 nan 8.230 nan 0.000 0.415 96 Q N 4.531 124.501 119.800 0.284 0.000 2.345 96 Q HA 0.705 5.036 4.340 -0.014 0.000 0.268 96 Q C -1.046 175.079 176.000 0.209 0.000 1.054 96 Q CA -0.472 55.464 55.803 0.221 0.000 0.835 96 Q CB 2.915 31.743 28.738 0.149 0.000 1.339 96 Q HN 0.623 nan 8.270 nan 0.000 0.447 97 M N 2.777 122.440 119.600 0.104 0.000 2.446 97 M HA 0.550 5.022 4.480 -0.014 0.000 0.294 97 M C -2.075 174.219 176.300 -0.011 0.000 1.158 97 M CA -0.658 54.562 55.300 -0.133 0.000 0.899 97 M CB 2.238 34.684 32.600 -0.256 0.000 1.687 97 M HN 0.713 nan 8.290 nan 0.000 0.455 98 M N 5.751 125.325 119.600 -0.043 0.000 2.386 98 M HA 0.594 5.066 4.480 -0.014 0.000 0.293 98 M C -2.300 174.036 176.300 0.059 0.000 1.120 98 M CA -0.286 55.000 55.300 -0.023 0.000 0.909 98 M CB 1.975 34.633 32.600 0.096 0.000 1.661 98 M HN 0.762 nan 8.290 nan 0.000 0.452 99 F N 1.630 121.570 119.950 -0.017 0.000 2.645 99 F HA 0.977 5.495 4.527 -0.014 0.000 0.310 99 F C -0.506 175.433 175.800 0.231 0.000 1.102 99 F CA -0.093 58.009 58.000 0.170 0.000 0.952 99 F CB 1.347 40.493 39.000 0.243 0.000 1.326 99 F HN 0.841 nan 8.300 nan 0.000 0.456 100 G N -0.507 108.685 108.800 0.653 0.000 2.352 100 G HA2 0.485 4.437 3.960 -0.014 0.000 0.283 100 G HA3 0.485 4.437 3.960 -0.014 0.000 0.283 100 G C -1.812 173.398 174.900 0.516 0.000 1.308 100 G CA -0.374 45.056 45.100 0.550 0.000 0.892 100 G HN 1.860 nan 8.290 nan 0.000 0.504 101 c N -1.029 117.803 118.600 0.387 0.000 2.994 101 c HA 0.905 5.466 4.570 -0.014 0.000 0.304 101 c C -1.319 172.896 174.090 0.208 0.000 1.273 101 c CA -1.224 55.290 56.329 0.309 0.000 1.537 101 c CB 1.713 44.424 42.510 0.336 0.000 2.001 101 c HN 0.762 nan 8.230 nan 0.000 0.471 102 D N 1.059 121.503 120.400 0.073 0.000 2.248 102 D HA 0.663 5.295 4.640 -0.014 0.000 0.246 102 D C -0.180 176.099 176.300 -0.034 0.000 1.027 102 D CA -0.068 53.952 54.000 0.033 0.000 0.853 102 D CB 2.086 42.890 40.800 0.006 0.000 1.243 102 D HN 0.961 nan 8.370 nan 0.000 0.462 103 V N -1.522 118.411 119.914 0.032 0.000 2.914 103 V HA 0.952 5.063 4.120 -0.014 0.000 0.314 103 V C 0.470 176.583 176.094 0.031 0.000 1.084 103 V CA -0.817 61.506 62.300 0.038 0.000 0.963 103 V CB 1.599 33.471 31.823 0.082 0.000 1.025 103 V HN 0.499 nan 8.190 nan 0.000 0.432 104 G N 1.275 110.086 108.800 0.018 0.000 2.588 104 G HA2 0.413 4.364 3.960 -0.014 0.000 0.281 104 G HA3 0.413 4.364 3.960 -0.014 0.000 0.281 104 G C 1.024 175.951 174.900 0.045 0.000 1.236 104 G CA 0.082 45.188 45.100 0.010 0.000 0.969 104 G HN 1.611 nan 8.290 nan 0.000 0.504 105 S N -0.553 115.163 115.700 0.027 0.000 2.419 105 S HA -0.163 4.299 4.470 -0.014 0.000 0.233 105 S C 1.515 176.145 174.600 0.050 0.000 1.016 105 S CA 1.726 59.959 58.200 0.054 0.000 0.974 105 S CB -0.194 63.020 63.200 0.024 0.000 0.786 105 S HN 0.679 nan 8.310 nan 0.000 0.492 106 D N 0.612 121.030 120.400 0.030 0.000 2.349 106 D HA 0.216 4.848 4.640 -0.014 0.000 0.224 106 D C 1.397 177.710 176.300 0.021 0.000 1.029 106 D CA 0.656 54.669 54.000 0.020 0.000 0.879 106 D CB -0.712 40.095 40.800 0.012 0.000 0.906 106 D HN 0.628 nan 8.370 nan 0.000 0.528 107 G N 1.066 109.887 108.800 0.035 0.000 2.157 107 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.239 107 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.239 107 G C 0.238 175.163 174.900 0.042 0.000 0.982 107 G CA 0.051 45.170 45.100 0.032 0.000 0.650 107 G HN 0.760 nan 8.290 nan 0.000 0.527 108 R N -0.817 119.710 120.500 0.046 0.000 2.459 108 R HA 0.672 5.003 4.340 -0.014 0.000 0.281 108 R C 0.245 176.608 176.300 0.105 0.000 1.050 108 R CA -0.873 55.271 56.100 0.072 0.000 1.055 108 R CB 0.755 31.088 30.300 0.054 0.000 1.045 108 R HN 0.308 nan 8.270 nan 0.000 0.495 109 F N 3.367 123.305 119.950 -0.019 0.000 2.578 109 F HA 0.052 4.574 4.527 -0.009 0.000 0.381 109 F C 0.040 175.828 175.800 -0.020 0.000 1.069 109 F CA -0.165 57.823 58.000 -0.021 0.000 1.231 109 F CB 0.667 39.645 39.000 -0.036 0.000 1.086 109 F HN 0.547 nan 8.300 nan 0.000 0.564 110 L N 4.462 125.316 121.223 -0.615 0.000 2.685 110 L HA 0.372 4.704 4.340 -0.014 0.000 0.235 110 L C -0.265 176.180 176.870 -0.708 0.000 1.070 110 L CA 0.393 54.942 54.840 -0.486 0.000 0.888 110 L CB -0.289 41.629 42.059 -0.236 0.000 1.203 110 L HN 0.687 nan 8.230 nan 0.000 0.499 111 R N -1.330 118.504 120.500 -1.110 0.000 2.725 111 R HA 0.553 4.885 4.340 -0.014 0.000 0.254 111 R C -1.063 174.820 176.300 -0.696 0.000 1.076 111 R CA 0.148 55.757 56.100 -0.818 0.000 0.940 111 R CB 0.722 30.726 30.300 -0.492 0.000 1.260 111 R HN -0.003 nan 8.270 nan 0.000 0.466 112 G N 2.116 110.657 108.800 -0.432 0.000 2.524 112 G HA2 0.679 4.631 3.960 -0.014 0.000 0.310 112 G HA3 0.679 4.631 3.960 -0.014 0.000 0.310 112 G C -1.769 172.952 174.900 -0.298 0.000 1.279 112 G CA -0.384 44.684 45.100 -0.053 0.000 0.974 112 G HN 0.301 nan 8.290 nan 0.000 0.484 113 Y N 0.143 120.601 120.300 0.262 0.000 2.524 113 Y HA 0.598 5.137 4.550 -0.019 0.000 0.347 113 Y C -0.206 175.936 175.900 0.403 0.000 1.005 113 Y CA -0.984 57.276 58.100 0.265 0.000 1.025 113 Y CB 2.809 41.390 38.460 0.202 0.000 1.275 113 Y HN 0.612 nan 8.280 nan 0.000 0.460 114 H N 3.307 122.636 119.070 0.432 0.000 3.221 114 H HA 0.266 4.814 4.556 -0.014 0.000 0.324 114 H C -1.843 173.775 175.328 0.483 0.000 1.212 114 H CA -0.467 55.841 56.048 0.433 0.000 1.624 114 H CB 1.155 31.145 29.762 0.379 0.000 1.899 114 H HN 0.971 nan 8.280 nan 0.000 0.538 115 Q N 3.584 123.491 119.800 0.179 0.000 2.416 115 Q HA 0.404 4.736 4.340 -0.014 0.000 0.281 115 Q C -1.798 174.274 176.000 0.120 0.000 1.067 115 Q CA -1.154 54.823 55.803 0.289 0.000 0.809 115 Q CB 2.646 31.578 28.738 0.323 0.000 1.418 115 Q HN 0.302 nan 8.270 nan 0.000 0.411 116 Y N -0.168 120.325 120.300 0.321 0.000 2.485 116 Y HA 0.766 5.308 4.550 -0.014 0.000 0.345 116 Y C -0.621 175.464 175.900 0.308 0.000 0.998 116 Y CA -0.585 57.700 58.100 0.308 0.000 1.059 116 Y CB 2.743 41.414 38.460 0.351 0.000 1.234 116 Y HN 0.863 nan 8.280 nan 0.000 0.461 117 A N 2.357 125.441 122.820 0.440 0.000 2.393 117 A HA 0.597 4.909 4.320 -0.014 0.000 0.306 117 A C -2.371 175.427 177.584 0.358 0.000 1.050 117 A CA -0.615 51.637 52.037 0.360 0.000 0.724 117 A CB 0.739 19.876 19.000 0.229 0.000 1.248 117 A HN 0.635 nan 8.150 nan 0.000 0.424 118 Y N 1.984 122.403 120.300 0.199 0.000 2.334 118 Y HA 0.417 4.958 4.550 -0.015 0.000 0.336 118 Y C -0.101 175.850 175.900 0.084 0.000 0.960 118 Y CA -0.665 57.496 58.100 0.102 0.000 1.164 118 Y CB 0.753 39.246 38.460 0.055 0.000 1.155 118 Y HN 0.889 nan 8.280 nan 0.000 0.478 119 D N 4.479 124.637 120.400 -0.404 0.000 2.800 119 D HA -0.178 4.454 4.640 -0.014 0.000 0.232 119 D C 1.088 177.317 176.300 -0.119 0.000 1.137 119 D CA 1.739 55.543 54.000 -0.327 0.000 0.718 119 D CB -1.233 39.292 40.800 -0.458 0.000 1.084 119 D HN 1.214 nan 8.370 nan 0.000 0.432 120 G N -0.262 108.517 108.800 -0.035 0.000 2.143 120 G HA2 -0.339 3.613 3.960 -0.014 0.000 0.248 120 G HA3 -0.339 3.613 3.960 -0.014 0.000 0.248 120 G C 0.151 175.077 174.900 0.044 0.000 0.991 120 G CA 0.861 45.965 45.100 0.007 0.000 0.689 120 G HN 0.685 nan 8.290 nan 0.000 0.522 121 K N 0.577 121.028 120.400 0.085 0.000 2.422 121 K HA 0.511 4.823 4.320 -0.014 0.000 0.251 121 K C -0.858 175.862 176.600 0.200 0.000 0.933 121 K CA -0.883 55.475 56.287 0.119 0.000 0.798 121 K CB 1.467 34.025 32.500 0.097 0.000 1.238 121 K HN -0.093 nan 8.250 nan 0.000 0.428 122 D N 2.764 123.276 120.400 0.187 0.000 2.648 122 D HA -0.093 4.539 4.640 -0.014 0.000 0.229 122 D C 0.195 176.676 176.300 0.302 0.000 1.119 122 D CA 0.582 54.721 54.000 0.231 0.000 0.850 122 D CB 0.194 41.098 40.800 0.172 0.000 1.169 122 D HN 0.589 nan 8.370 nan 0.000 0.489 123 Y N 2.739 123.173 120.300 0.223 0.000 2.687 123 Y HA 0.379 4.920 4.550 -0.014 0.000 0.246 123 Y C 0.323 176.308 175.900 0.142 0.000 1.061 123 Y CA 0.049 58.267 58.100 0.198 0.000 1.400 123 Y CB 0.580 39.177 38.460 0.229 0.000 1.325 123 Y HN 0.419 nan 8.280 nan 0.000 0.498 124 I N 0.836 121.593 120.570 0.312 0.000 2.769 124 I HA 0.674 4.836 4.170 -0.014 0.000 0.298 124 I C -1.735 174.680 176.117 0.496 0.000 1.128 124 I CA -1.085 60.358 61.300 0.237 0.000 1.031 124 I CB 2.071 40.073 38.000 0.005 0.000 1.235 124 I HN 0.218 nan 8.210 nan 0.000 0.423 125 A N 6.402 129.543 122.820 0.535 0.000 2.427 125 A HA 0.597 4.909 4.320 -0.014 0.000 0.298 125 A C -1.525 176.414 177.584 0.591 0.000 1.036 125 A CA -0.530 51.841 52.037 0.557 0.000 0.701 125 A CB 1.529 20.747 19.000 0.365 0.000 1.250 125 A HN 0.608 nan 8.150 nan 0.000 0.412 126 L N 2.058 123.588 121.223 0.511 0.000 2.462 126 L HA 0.217 4.549 4.340 -0.014 0.000 0.272 126 L C 0.549 177.438 176.870 0.032 0.000 1.166 126 L CA 0.705 55.542 54.840 -0.005 0.000 0.880 126 L CB -0.067 41.943 42.059 -0.081 0.000 1.142 126 L HN 0.685 nan 8.230 nan 0.000 0.473 127 K N 3.626 123.983 120.400 -0.071 0.000 2.219 127 K HA 0.008 4.320 4.320 -0.014 0.000 0.258 127 K C 0.959 177.526 176.600 -0.054 0.000 1.008 127 K CA -0.094 56.179 56.287 -0.023 0.000 0.928 127 K CB 0.666 33.147 32.500 -0.031 0.000 0.983 127 K HN 0.719 nan 8.250 nan 0.000 0.484 128 E N 1.620 121.798 120.200 -0.037 0.000 2.171 128 E HA -0.257 4.084 4.350 -0.014 0.000 0.197 128 E C 0.902 177.474 176.600 -0.046 0.000 0.997 128 E CA 1.946 58.307 56.400 -0.065 0.000 0.810 128 E CB 0.082 29.747 29.700 -0.058 0.000 0.738 128 E HN 0.617 nan 8.360 nan 0.000 0.467 129 D N 0.399 120.774 120.400 -0.042 0.000 2.351 129 D HA -0.202 4.429 4.640 -0.014 0.000 0.216 129 D C 1.235 177.506 176.300 -0.049 0.000 0.968 129 D CA 0.688 54.668 54.000 -0.034 0.000 0.899 129 D CB -0.445 40.336 40.800 -0.033 0.000 0.907 129 D HN 0.444 nan 8.370 nan 0.000 0.514 130 L N -1.706 119.466 121.223 -0.085 0.000 4.232 130 L HA -0.286 4.045 4.340 -0.014 0.000 0.415 130 L C 1.220 177.986 176.870 -0.173 0.000 1.168 130 L CA 0.568 55.334 54.840 -0.123 0.000 0.966 130 L CB -1.377 40.654 42.059 -0.047 0.000 2.052 130 L HN 0.224 nan 8.230 nan 0.000 0.887 131 R N -0.907 119.484 120.500 -0.182 0.000 2.453 131 R HA 0.226 4.557 4.340 -0.014 0.000 0.233 131 R C 0.692 176.871 176.300 -0.202 0.000 0.895 131 R CA 0.906 56.918 56.100 -0.146 0.000 1.028 131 R CB 1.218 31.478 30.300 -0.065 0.000 1.255 131 R HN 0.489 nan 8.270 nan 0.000 0.571 132 S N -1.023 114.499 115.700 -0.297 0.000 2.651 132 S HA 0.546 5.007 4.470 -0.014 0.000 0.279 132 S C -1.450 172.914 174.600 -0.393 0.000 1.148 132 S CA -0.967 57.071 58.200 -0.270 0.000 0.837 132 S CB 1.356 64.528 63.200 -0.048 0.000 1.138 132 S HN 0.185 nan 8.310 nan 0.000 0.478 133 W N 0.498 121.869 121.300 0.119 0.000 2.606 133 W HA 0.585 5.236 4.660 -0.014 0.000 0.332 133 W C -0.423 176.148 176.519 0.086 0.000 1.052 133 W CA -0.574 56.855 57.345 0.141 0.000 1.223 133 W CB 1.937 31.493 29.460 0.160 0.000 1.383 133 W HN 0.570 nan 8.180 nan 0.000 0.524 134 T N 2.758 117.509 114.554 0.328 0.000 2.753 134 T HA 0.583 4.924 4.350 -0.014 0.000 0.297 134 T C -0.124 174.672 174.700 0.159 0.000 0.981 134 T CA -0.425 61.792 62.100 0.195 0.000 0.956 134 T CB 0.521 69.486 68.868 0.161 0.000 0.936 134 T HN 0.481 nan 8.240 nan 0.000 0.463 135 A N 2.288 125.143 122.820 0.059 0.000 2.292 135 A HA 0.742 5.054 4.320 -0.014 0.000 0.319 135 A C 1.248 178.784 177.584 -0.080 0.000 1.206 135 A CA -0.701 51.289 52.037 -0.078 0.000 0.835 135 A CB 0.583 19.479 19.000 -0.173 0.000 1.164 135 A HN 0.922 nan 8.150 nan 0.000 0.505 136 A N 2.101 124.856 122.820 -0.108 0.000 2.123 136 A HA 0.378 4.690 4.320 -0.014 0.000 0.214 136 A C 0.567 178.127 177.584 -0.040 0.000 1.152 136 A CA 1.507 53.525 52.037 -0.032 0.000 0.728 136 A CB -0.290 18.729 19.000 0.030 0.000 0.814 136 A HN 0.944 nan 8.150 nan 0.000 0.464 137 D N -4.414 115.920 120.400 -0.111 0.000 2.768 137 D HA 0.273 4.905 4.640 -0.014 0.000 0.327 137 D C 0.536 176.740 176.300 -0.159 0.000 1.302 137 D CA -0.647 53.309 54.000 -0.073 0.000 0.897 137 D CB -0.175 40.651 40.800 0.043 0.000 1.420 137 D HN -0.118 nan 8.370 nan 0.000 0.494 138 M N -0.075 119.444 119.600 -0.136 0.000 2.117 138 M HA -0.043 4.429 4.480 -0.014 0.000 0.262 138 M C 2.023 178.118 176.300 -0.342 0.000 1.065 138 M CA 2.139 57.318 55.300 -0.202 0.000 1.114 138 M CB -0.429 32.081 32.600 -0.150 0.000 1.361 138 M HN 0.628 nan 8.290 nan 0.000 0.408 139 A N 0.393 122.970 122.820 -0.404 0.000 1.883 139 A HA -0.130 4.182 4.320 -0.014 0.000 0.217 139 A C 2.319 179.562 177.584 -0.568 0.000 1.186 139 A CA 2.080 53.761 52.037 -0.595 0.000 0.624 139 A CB -1.021 17.513 19.000 -0.777 0.000 0.822 139 A HN 0.520 nan 8.150 nan 0.000 0.444 140 A N -1.389 121.030 122.820 -0.669 0.000 1.972 140 A HA -0.156 4.156 4.320 -0.014 0.000 0.219 140 A C 2.056 179.287 177.584 -0.587 0.000 1.169 140 A CA 1.590 53.037 52.037 -0.983 0.000 0.635 140 A CB -0.427 17.863 19.000 -1.183 0.000 0.810 140 A HN 0.501 nan 8.150 nan 0.000 0.446 141 Q N -0.085 119.459 119.800 -0.426 0.000 2.170 141 Q HA -0.126 4.206 4.340 -0.014 0.000 0.203 141 Q C 2.055 177.849 176.000 -0.344 0.000 0.976 141 Q CA 1.387 57.002 55.803 -0.314 0.000 0.858 141 Q CB -0.473 28.128 28.738 -0.229 0.000 0.907 141 Q HN 0.815 nan 8.270 nan 0.000 0.433 142 I N 0.084 120.384 120.570 -0.450 0.000 2.252 142 I HA -0.219 3.942 4.170 -0.014 0.000 0.245 142 I C 2.102 177.967 176.117 -0.420 0.000 1.102 142 I CA 1.234 62.254 61.300 -0.467 0.000 1.385 142 I CB -0.523 37.021 38.000 -0.761 0.000 1.064 142 I HN 0.116 nan 8.210 nan 0.000 0.414 143 T N 0.711 114.968 114.554 -0.494 0.000 2.746 143 T HA -0.225 4.117 4.350 -0.014 0.000 0.267 143 T C 1.943 176.157 174.700 -0.810 0.000 1.039 143 T CA 1.466 63.196 62.100 -0.617 0.000 1.142 143 T CB -0.203 68.259 68.868 -0.678 0.000 0.866 143 T HN 0.284 nan 8.240 nan 0.000 0.444 144 K N 0.905 120.925 120.400 -0.633 0.000 2.063 144 K HA -0.134 4.178 4.320 -0.014 0.000 0.208 144 K C 2.484 178.952 176.600 -0.220 0.000 1.048 144 K CA 1.221 57.236 56.287 -0.453 0.000 0.928 144 K CB -0.025 32.326 32.500 -0.248 0.000 0.713 144 K HN 0.230 nan 8.250 nan 0.000 0.442 145 R N 0.499 120.888 120.500 -0.184 0.000 2.075 145 R HA -0.093 4.239 4.340 -0.014 0.000 0.232 145 R C 2.306 178.577 176.300 -0.048 0.000 1.126 145 R CA 1.467 57.513 56.100 -0.090 0.000 0.963 145 R CB -0.180 30.062 30.300 -0.097 0.000 0.858 145 R HN 0.225 nan 8.270 nan 0.000 0.435 146 K N -0.400 119.962 120.400 -0.064 0.000 2.097 146 K HA -0.156 4.156 4.320 -0.014 0.000 0.206 146 K C 1.791 178.516 176.600 0.209 0.000 1.049 146 K CA 1.228 57.547 56.287 0.053 0.000 0.933 146 K CB -0.051 32.492 32.500 0.070 0.000 0.717 146 K HN 0.209 nan 8.250 nan 0.000 0.442 147 W N 1.697 122.892 121.300 -0.175 0.000 2.476 147 W HA 0.009 4.660 4.660 -0.015 0.000 0.281 147 W C 1.743 178.227 176.519 -0.058 0.000 1.230 147 W CA 0.289 57.521 57.345 -0.189 0.000 1.287 147 W CB -0.549 28.598 29.460 -0.523 0.000 1.108 147 W HN 0.156 nan 8.180 nan 0.000 0.567 148 E N 0.112 120.416 120.200 0.173 0.000 2.047 148 E HA -0.138 4.204 4.350 -0.014 0.000 0.191 148 E C 2.326 178.835 176.600 -0.151 0.000 0.987 148 E CA 1.577 58.026 56.400 0.083 0.000 0.799 148 E CB -0.450 29.306 29.700 0.093 0.000 0.752 148 E HN 0.101 nan 8.360 nan 0.000 0.449 149 A N 0.903 123.668 122.820 -0.093 0.000 2.015 149 A HA -0.014 4.298 4.320 -0.014 0.000 0.219 149 A C 2.153 179.637 177.584 -0.167 0.000 1.163 149 A CA 1.489 53.450 52.037 -0.127 0.000 0.646 149 A CB -0.245 18.742 19.000 -0.022 0.000 0.806 149 A HN 0.263 nan 8.150 nan 0.000 0.448 150 A N -2.212 120.549 122.820 -0.099 0.000 2.308 150 A HA 0.289 4.601 4.320 -0.014 0.000 0.217 150 A C 0.623 178.239 177.584 0.054 0.000 1.216 150 A CA 0.387 52.428 52.037 0.006 0.000 0.864 150 A CB -0.429 18.587 19.000 0.025 0.000 0.902 150 A HN 0.609 nan 8.150 nan 0.000 0.499 151 H N -1.672 117.454 119.070 0.094 0.000 2.791 151 H HA -0.144 4.403 4.556 -0.014 0.000 0.302 151 H C 1.169 176.545 175.328 0.080 0.000 1.198 151 H CA 0.627 56.730 56.048 0.091 0.000 1.145 151 H CB -2.066 27.725 29.762 0.048 0.000 1.385 151 H HN 0.303 nan 8.280 nan 0.000 0.409 152 V N 0.179 120.175 119.914 0.138 0.000 2.358 152 V HA -0.248 3.864 4.120 -0.014 0.000 0.246 152 V C 2.717 178.912 176.094 0.168 0.000 1.047 152 V CA 2.001 64.332 62.300 0.052 0.000 1.035 152 V CB -0.664 31.038 31.823 -0.202 0.000 0.658 152 V HN 0.703 nan 8.190 nan 0.000 0.452 153 A N -0.124 122.913 122.820 0.362 0.000 1.927 153 A HA -0.330 3.982 4.320 -0.014 0.000 0.220 153 A C 2.147 179.732 177.584 0.002 0.000 1.185 153 A CA 2.366 54.462 52.037 0.099 0.000 0.639 153 A CB -0.528 18.443 19.000 -0.049 0.000 0.820 153 A HN 0.667 nan 8.150 nan 0.000 0.451 154 E N -0.693 119.538 120.200 0.052 0.000 2.106 154 E HA -0.206 4.135 4.350 -0.014 0.000 0.192 154 E C 2.316 178.911 176.600 -0.008 0.000 0.984 154 E CA 1.218 57.630 56.400 0.020 0.000 0.806 154 E CB -0.201 29.529 29.700 0.051 0.000 0.750 154 E HN 0.772 nan 8.360 nan 0.000 0.458 155 Q N 0.307 120.103 119.800 -0.008 0.000 2.084 155 Q HA -0.183 4.149 4.340 -0.014 0.000 0.202 155 Q C 2.248 178.218 176.000 -0.050 0.000 0.978 155 Q CA 0.977 56.757 55.803 -0.038 0.000 0.844 155 Q CB 0.012 28.710 28.738 -0.066 0.000 0.898 155 Q HN 0.197 nan 8.270 nan 0.000 0.426 156 Q N 0.461 120.208 119.800 -0.088 0.000 2.079 156 Q HA -0.101 4.231 4.340 -0.014 0.000 0.200 156 Q C 1.938 177.928 176.000 -0.016 0.000 0.974 156 Q CA 1.019 56.763 55.803 -0.098 0.000 0.840 156 Q CB -0.440 28.148 28.738 -0.249 0.000 0.898 156 Q HN 0.288 nan 8.270 nan 0.000 0.430 157 R N 0.413 120.881 120.500 -0.054 0.000 2.112 157 R HA -0.173 4.158 4.340 -0.014 0.000 0.242 157 R C 2.041 178.281 176.300 -0.101 0.000 1.137 157 R CA 1.754 57.808 56.100 -0.076 0.000 0.944 157 R CB -0.316 29.934 30.300 -0.083 0.000 0.857 157 R HN 0.275 nan 8.270 nan 0.000 0.435 158 A N -0.361 122.419 122.820 -0.067 0.000 1.933 158 A HA -0.211 4.101 4.320 -0.014 0.000 0.218 158 A C 1.998 179.546 177.584 -0.059 0.000 1.175 158 A CA 1.357 53.349 52.037 -0.075 0.000 0.628 158 A CB -0.734 18.240 19.000 -0.044 0.000 0.814 158 A HN 0.621 nan 8.150 nan 0.000 0.444 159 Y N 0.421 120.658 120.300 -0.104 0.000 2.163 159 Y HA -0.089 4.452 4.550 -0.015 0.000 0.288 159 Y C 1.866 177.741 175.900 -0.041 0.000 1.136 159 Y CA 1.841 59.895 58.100 -0.076 0.000 1.147 159 Y CB -0.285 38.113 38.460 -0.104 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.509 160 L N 0.038 121.214 121.223 -0.077 0.000 2.093 160 L HA -0.149 4.183 4.340 -0.014 0.000 0.208 160 L C 2.203 178.911 176.870 -0.271 0.000 1.085 160 L CA 1.638 56.437 54.840 -0.070 0.000 0.755 160 L CB -0.420 41.754 42.059 0.190 0.000 0.904 160 L HN 0.240 nan 8.230 nan 0.000 0.435 161 E N -0.515 119.393 120.200 -0.488 0.000 2.299 161 E HA -0.021 4.321 4.350 -0.014 0.000 0.193 161 E C 1.759 178.116 176.600 -0.405 0.000 0.998 161 E CA 0.538 56.491 56.400 -0.746 0.000 0.851 161 E CB 0.177 29.442 29.700 -0.724 0.000 0.795 161 E HN 0.520 nan 8.360 nan 0.000 0.492 162 G N 0.151 108.763 108.800 -0.314 0.000 2.606 162 G HA2 -0.091 3.861 3.960 -0.014 0.000 0.213 162 G HA3 -0.091 3.861 3.960 -0.014 0.000 0.213 162 G C 1.351 176.108 174.900 -0.239 0.000 2.020 162 G CA 0.392 45.356 45.100 -0.227 0.000 0.814 162 G HN 0.044 nan 8.290 nan 0.000 0.685 163 T N 0.365 114.763 114.554 -0.261 0.000 2.737 163 T HA -0.243 4.098 4.350 -0.014 0.000 0.269 163 T C 2.276 176.794 174.700 -0.304 0.000 1.040 163 T CA 1.558 63.529 62.100 -0.216 0.000 1.142 163 T CB -0.611 68.225 68.868 -0.053 0.000 0.861 163 T HN 0.353 nan 8.240 nan 0.000 0.456 164 c N 1.141 119.364 118.600 -0.630 0.000 2.432 164 c HA -0.021 4.541 4.570 -0.014 0.000 0.277 164 c C 2.927 176.957 174.090 -0.101 0.000 1.249 164 c CA 1.020 57.134 56.329 -0.358 0.000 1.725 164 c CB -1.290 40.983 42.510 -0.394 0.000 2.028 164 c HN 0.497 nan 8.230 nan 0.000 0.477 165 V N 1.320 121.175 119.914 -0.097 0.000 2.453 165 V HA -0.085 4.026 4.120 -0.014 0.000 0.247 165 V C 2.075 178.119 176.094 -0.083 0.000 1.048 165 V CA 2.830 65.117 62.300 -0.023 0.000 1.049 165 V CB -0.879 30.979 31.823 0.059 0.000 0.672 165 V HN 0.482 nan 8.190 nan 0.000 0.457 166 D N 1.397 121.727 120.400 -0.117 0.000 2.116 166 D HA -0.119 4.513 4.640 -0.014 0.000 0.193 166 D C 2.190 178.364 176.300 -0.210 0.000 0.998 166 D CA 2.041 55.961 54.000 -0.134 0.000 0.836 166 D CB -0.956 39.777 40.800 -0.112 0.000 0.951 166 D HN 0.588 nan 8.370 nan 0.000 0.449 167 G N 0.988 109.644 108.800 -0.239 0.000 2.433 167 G HA2 -0.221 3.730 3.960 -0.014 0.000 0.216 167 G HA3 -0.221 3.730 3.960 -0.014 0.000 0.216 167 G C 1.575 176.024 174.900 -0.751 0.000 1.186 167 G CA 0.729 45.520 45.100 -0.515 0.000 0.779 167 G HN 0.227 nan 8.290 nan 0.000 0.543 168 L N 0.970 122.009 121.223 -0.306 0.000 2.021 168 L HA -0.105 4.226 4.340 -0.014 0.000 0.215 168 L C 2.835 179.571 176.870 -0.224 0.000 1.074 168 L CA 1.919 56.663 54.840 -0.159 0.000 0.760 168 L CB -0.775 41.283 42.059 -0.002 0.000 0.889 168 L HN 0.174 nan 8.230 nan 0.000 0.433 169 R N -0.944 119.436 120.500 -0.201 0.000 2.083 169 R HA -0.202 4.130 4.340 -0.014 0.000 0.237 169 R C 2.460 178.629 176.300 -0.217 0.000 1.137 169 R CA 1.788 57.781 56.100 -0.179 0.000 0.951 169 R CB -0.444 29.779 30.300 -0.127 0.000 0.851 169 R HN 0.430 nan 8.270 nan 0.000 0.434 170 R N 0.080 120.409 120.500 -0.284 0.000 2.070 170 R HA -0.181 4.151 4.340 -0.014 0.000 0.233 170 R C 2.050 178.235 176.300 -0.191 0.000 1.137 170 R CA 1.692 57.644 56.100 -0.247 0.000 0.945 170 R CB -0.273 29.856 30.300 -0.285 0.000 0.845 170 R HN 0.190 nan 8.270 nan 0.000 0.430 171 Y N 0.904 121.062 120.300 -0.237 0.000 2.165 171 Y HA -0.190 4.351 4.550 -0.015 0.000 0.286 171 Y C 2.205 177.715 175.900 -0.650 0.000 1.155 171 Y CA 0.821 58.659 58.100 -0.436 0.000 1.164 171 Y CB -0.791 37.368 38.460 -0.502 0.000 0.978 171 Y HN 0.083 nan 8.280 nan 0.000 0.513 172 L N -0.449 120.561 121.223 -0.356 0.000 2.131 172 L HA -0.193 4.138 4.340 -0.014 0.000 0.210 172 L C 2.472 179.142 176.870 -0.335 0.000 1.092 172 L CA 1.599 56.186 54.840 -0.422 0.000 0.759 172 L CB -0.300 41.520 42.059 -0.399 0.000 0.903 172 L HN 0.145 nan 8.230 nan 0.000 0.435 173 E N 0.399 120.456 120.200 -0.239 0.000 2.033 173 E HA -0.153 4.188 4.350 -0.014 0.000 0.189 173 E C 1.903 178.415 176.600 -0.147 0.000 0.979 173 E CA 1.189 57.491 56.400 -0.164 0.000 0.802 173 E CB -0.009 29.621 29.700 -0.116 0.000 0.763 173 E HN 0.269 nan 8.360 nan 0.000 0.449 174 N N -0.024 118.597 118.700 -0.132 0.000 2.149 174 N HA -0.075 4.657 4.740 -0.014 0.000 0.188 174 N C 1.078 176.533 175.510 -0.092 0.000 1.019 174 N CA 1.494 54.510 53.050 -0.057 0.000 0.857 174 N CB -0.461 38.052 38.487 0.042 0.000 0.997 174 N HN 0.242 nan 8.380 nan 0.000 0.426 175 G N 0.092 108.667 108.800 -0.376 0.000 4.125 175 G HA2 0.064 4.016 3.960 -0.014 0.000 0.301 175 G HA3 0.064 4.016 3.960 -0.014 0.000 0.301 175 G C 1.052 175.693 174.900 -0.431 0.000 1.273 175 G CA -0.409 44.333 45.100 -0.596 0.000 1.095 175 G HN 0.168 nan 8.290 nan 0.000 0.582 176 K N 0.137 120.395 120.400 -0.237 0.000 2.057 176 K HA -0.100 4.211 4.320 -0.014 0.000 0.207 176 K C 2.049 178.591 176.600 -0.096 0.000 1.049 176 K CA 1.171 57.360 56.287 -0.163 0.000 0.931 176 K CB 0.158 32.595 32.500 -0.105 0.000 0.714 176 K HN 0.148 nan 8.250 nan 0.000 0.440 177 E N -0.268 119.897 120.200 -0.058 0.000 2.265 177 E HA -0.104 4.238 4.350 -0.014 0.000 0.196 177 E C 1.432 178.025 176.600 -0.012 0.000 0.996 177 E CA 1.370 57.760 56.400 -0.017 0.000 0.832 177 E CB 0.052 29.756 29.700 0.007 0.000 0.756 177 E HN 0.373 nan 8.360 nan 0.000 0.491 178 T N -0.805 113.729 114.554 -0.033 0.000 3.087 178 T HA 0.172 4.513 4.350 -0.014 0.000 0.237 178 T C 1.880 176.539 174.700 -0.067 0.000 0.990 178 T CA 0.016 62.099 62.100 -0.029 0.000 1.160 178 T CB -0.091 68.820 68.868 0.073 0.000 0.923 178 T HN 0.016 nan 8.240 nan 0.000 0.442 179 L N 0.869 122.025 121.223 -0.112 0.000 2.141 179 L HA 0.015 4.347 4.340 -0.014 0.000 0.209 179 L C 2.472 179.401 176.870 0.097 0.000 1.094 179 L CA 1.080 55.894 54.840 -0.044 0.000 0.763 179 L CB -0.374 41.530 42.059 -0.258 0.000 0.908 179 L HN 0.191 nan 8.230 nan 0.000 0.437 180 Q N 0.166 119.985 119.800 0.031 0.000 2.403 180 Q HA 0.003 4.334 4.340 -0.014 0.000 0.203 180 Q C 0.666 176.752 176.000 0.142 0.000 0.932 180 Q CA 0.068 55.930 55.803 0.098 0.000 0.945 180 Q CB 0.140 28.890 28.738 0.021 0.000 1.045 180 Q HN 0.289 nan 8.270 nan 0.000 0.511 181 R N -0.293 120.298 120.500 0.150 0.000 2.459 181 R HA 0.317 4.649 4.340 -0.014 0.000 0.281 181 R C -0.760 175.718 176.300 0.296 0.000 1.050 181 R CA 0.104 56.303 56.100 0.166 0.000 1.055 181 R CB 1.039 31.398 30.300 0.098 0.000 1.045 181 R HN -0.026 nan 8.270 nan 0.000 0.495 182 T N 1.614 116.327 114.554 0.264 0.000 3.009 182 T HA 0.170 4.512 4.350 -0.014 0.000 0.346 182 T C -1.171 173.716 174.700 0.310 0.000 1.092 182 T CA -0.926 61.378 62.100 0.340 0.000 1.080 182 T CB 0.623 69.649 68.868 0.263 0.000 1.037 182 T HN 0.603 nan 8.240 nan 0.000 0.487 183 D N 7.763 128.368 120.400 0.341 0.000 2.344 183 D HA 0.262 4.893 4.640 -0.014 0.000 0.253 183 D C -1.952 174.441 176.300 0.156 0.000 1.255 183 D CA -1.334 52.803 54.000 0.228 0.000 0.894 183 D CB 1.487 42.417 40.800 0.216 0.000 1.067 183 D HN 0.456 nan 8.370 nan 0.000 0.492 184 P HA 0.136 nan 4.420 nan 0.000 0.272 184 P C -2.592 174.696 177.300 -0.020 0.000 1.230 184 P CA -1.336 61.765 63.100 0.001 0.000 0.788 184 P CB -0.102 31.644 31.700 0.077 0.000 0.949 185 P HA 0.146 nan 4.420 nan 0.000 0.276 185 P C -0.559 176.805 177.300 0.106 0.000 1.230 185 P CA -0.011 63.128 63.100 0.065 0.000 0.776 185 P CB 0.413 32.051 31.700 -0.103 0.000 0.888 186 K N 1.822 122.322 120.400 0.167 0.000 2.316 186 K HA 0.305 4.617 4.320 -0.014 0.000 0.289 186 K C 0.717 177.452 176.600 0.225 0.000 1.070 186 K CA -0.272 56.111 56.287 0.160 0.000 0.928 186 K CB -0.026 32.559 32.500 0.142 0.000 1.039 186 K HN 0.466 nan 8.250 nan 0.000 0.480 187 T N 0.912 115.580 114.554 0.190 0.000 2.859 187 T HA 0.518 4.859 4.350 -0.014 0.000 0.281 187 T C -0.551 174.326 174.700 0.295 0.000 1.005 187 T CA -0.897 61.329 62.100 0.210 0.000 1.025 187 T CB 0.801 69.728 68.868 0.099 0.000 0.977 187 T HN 0.865 nan 8.240 nan 0.000 0.458 188 H N 0.689 119.886 119.070 0.212 0.000 3.042 188 H HA 0.641 5.189 4.556 -0.013 0.000 0.346 188 H C -1.357 174.179 175.328 0.347 0.000 1.294 188 H CA -1.246 54.930 56.048 0.214 0.000 1.141 188 H CB 1.494 31.340 29.762 0.139 0.000 1.872 188 H HN 0.755 nan 8.280 nan 0.000 0.541 189 M N 2.333 122.144 119.600 0.352 0.000 2.472 189 M HA 0.468 4.939 4.480 -0.014 0.000 0.331 189 M C -0.847 175.734 176.300 0.469 0.000 1.170 189 M CA -0.457 55.073 55.300 0.383 0.000 1.009 189 M CB 1.826 34.686 32.600 0.433 0.000 1.672 189 M HN 0.981 nan 8.290 nan 0.000 0.453 190 T N -0.395 114.360 114.554 0.334 0.000 2.924 190 T HA 0.473 4.815 4.350 -0.014 0.000 0.291 190 T C -1.094 173.362 174.700 -0.407 0.000 1.045 190 T CA -0.730 61.426 62.100 0.094 0.000 1.015 190 T CB 1.537 70.533 68.868 0.214 0.000 1.103 190 T HN 0.796 nan 8.240 nan 0.000 0.496 191 H N 1.014 119.540 119.070 -0.907 0.000 2.689 191 H HA 0.325 4.873 4.556 -0.014 0.000 0.346 191 H C -1.258 173.525 175.328 -0.908 0.000 1.037 191 H CA -0.664 54.746 56.048 -1.063 0.000 1.234 191 H CB 1.135 29.952 29.762 -1.575 0.000 1.572 191 H HN 0.773 nan 8.280 nan 0.000 0.524 192 H N 5.344 124.020 119.070 -0.657 0.000 2.970 192 H HA 0.215 4.762 4.556 -0.015 0.000 0.315 192 H C -2.743 172.255 175.328 -0.549 0.000 0.992 192 H CA -1.914 53.851 56.048 -0.472 0.000 1.363 192 H CB 1.697 31.290 29.762 -0.282 0.000 1.532 192 H HN 0.481 nan 8.280 nan 0.000 0.514 193 P HA 0.092 nan 4.420 nan 0.000 0.267 193 P C 0.731 177.923 177.300 -0.180 0.000 1.209 193 P CA 0.171 63.091 63.100 -0.299 0.000 0.763 193 P CB 1.072 32.667 31.700 -0.175 0.000 0.816 194 I N 1.002 121.463 120.570 -0.182 0.000 2.594 194 I HA -0.064 4.098 4.170 -0.014 0.000 0.237 194 I C 1.504 177.549 176.117 -0.121 0.000 1.071 194 I CA 1.182 62.391 61.300 -0.150 0.000 1.427 194 I CB -0.185 37.708 38.000 -0.180 0.000 1.218 194 I HN 0.399 nan 8.210 nan 0.000 0.444 195 S N 0.170 115.783 115.700 -0.145 0.000 4.094 195 S HA 0.197 4.659 4.470 -0.014 0.000 0.236 195 S C 0.468 175.029 174.600 -0.064 0.000 1.056 195 S CA 0.039 58.180 58.200 -0.098 0.000 1.564 195 S CB 0.206 63.336 63.200 -0.116 0.000 1.097 195 S HN 0.345 nan 8.310 nan 0.000 0.734 196 D N 0.281 120.679 120.400 -0.003 0.000 2.259 196 D HA -0.030 4.601 4.640 -0.014 0.000 0.216 196 D C 1.420 177.760 176.300 0.066 0.000 0.961 196 D CA 0.802 54.833 54.000 0.051 0.000 0.878 196 D CB -0.519 40.340 40.800 0.099 0.000 1.009 196 D HN 0.741 nan 8.370 nan 0.000 0.490 197 H N -0.336 118.728 119.070 -0.011 0.000 2.505 197 H HA 0.466 5.014 4.556 -0.014 0.000 0.286 197 H C -0.522 174.794 175.328 -0.021 0.000 1.072 197 H CA -0.303 55.740 56.048 -0.008 0.000 1.141 197 H CB 0.089 29.848 29.762 -0.006 0.000 1.550 197 H HN 0.165 nan 8.280 nan 0.000 0.547 198 E N 0.254 120.265 120.200 -0.315 0.000 2.392 198 E HA 0.709 5.051 4.350 -0.014 0.000 0.279 198 E C -1.605 174.858 176.600 -0.228 0.000 0.964 198 E CA -0.937 55.279 56.400 -0.305 0.000 0.777 198 E CB 2.752 32.183 29.700 -0.448 0.000 1.249 198 E HN 0.393 nan 8.360 nan 0.000 0.449 199 A N 0.989 123.669 122.820 -0.233 0.000 2.604 199 A HA 0.623 4.935 4.320 -0.014 0.000 0.295 199 A C -1.109 176.289 177.584 -0.310 0.000 1.067 199 A CA -0.698 51.166 52.037 -0.288 0.000 0.683 199 A CB 1.865 20.675 19.000 -0.316 0.000 1.281 199 A HN 0.364 nan 8.150 nan 0.000 0.407 200 T N 2.319 116.690 114.554 -0.306 0.000 2.771 200 T HA 0.518 4.860 4.350 -0.014 0.000 0.291 200 T C -0.123 174.392 174.700 -0.309 0.000 0.954 200 T CA -0.027 61.905 62.100 -0.280 0.000 1.045 200 T CB 0.231 68.989 68.868 -0.184 0.000 0.917 200 T HN 0.427 nan 8.240 nan 0.000 0.484 201 L N 3.750 124.741 121.223 -0.385 0.000 2.292 201 L HA 0.594 4.926 4.340 -0.014 0.000 0.284 201 L C 0.423 177.223 176.870 -0.117 0.000 1.065 201 L CA -0.669 53.981 54.840 -0.316 0.000 0.806 201 L CB 1.157 42.954 42.059 -0.437 0.000 1.175 201 L HN 0.487 nan 8.230 nan 0.000 0.431 202 R N 2.680 123.210 120.500 0.049 0.000 2.561 202 R HA 0.453 4.784 4.340 -0.014 0.000 0.297 202 R C -1.492 174.877 176.300 0.115 0.000 0.969 202 R CA -0.426 55.705 56.100 0.051 0.000 0.879 202 R CB 1.753 31.897 30.300 -0.260 0.000 1.178 202 R HN 0.677 nan 8.270 nan 0.000 0.445 203 c N 6.166 124.827 118.600 0.103 0.000 2.281 203 c HA 0.618 5.180 4.570 -0.014 0.000 0.325 203 c C -1.061 172.936 174.090 -0.155 0.000 1.282 203 c CA -0.605 55.703 56.329 -0.037 0.000 1.640 203 c CB -0.499 41.835 42.510 -0.294 0.000 2.288 203 c HN 0.891 nan 8.230 nan 0.000 0.507 204 W N 3.948 125.179 121.300 -0.115 0.000 2.516 204 W HA 0.644 5.298 4.660 -0.011 0.000 0.343 204 W C -0.003 176.535 176.519 0.032 0.000 1.094 204 W CA -0.401 56.911 57.345 -0.056 0.000 1.250 204 W CB 1.399 30.617 29.460 -0.404 0.000 1.308 204 W HN 0.892 nan 8.180 nan 0.000 0.588 205 A N 3.468 126.533 122.820 0.407 0.000 2.375 205 A HA 0.852 5.164 4.320 -0.014 0.000 0.295 205 A C -1.531 176.409 177.584 0.593 0.000 1.066 205 A CA -0.595 51.661 52.037 0.366 0.000 0.722 205 A CB 0.608 19.678 19.000 0.117 0.000 1.206 205 A HN 0.660 nan 8.150 nan 0.000 0.435 206 L N 1.222 122.746 121.223 0.502 0.000 2.354 206 L HA 0.739 5.071 4.340 -0.014 0.000 0.264 206 L C 1.193 178.244 176.870 0.301 0.000 1.008 206 L CA -0.291 54.783 54.840 0.391 0.000 0.819 206 L CB 2.129 44.366 42.059 0.297 0.000 1.339 206 L HN 1.308 nan 8.230 nan 0.000 0.420 207 G N 1.508 110.377 108.800 0.114 0.000 2.203 207 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.263 207 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.263 207 G C -0.185 174.779 174.900 0.107 0.000 1.012 207 G CA 0.573 45.707 45.100 0.056 0.000 0.749 207 G HN 0.539 nan 8.290 nan 0.000 0.512 208 F N -1.056 118.949 119.950 0.092 0.000 2.384 208 F HA 0.796 5.316 4.527 -0.012 0.000 0.338 208 F C -0.081 175.913 175.800 0.323 0.000 1.103 208 F CA -2.716 55.303 58.000 0.031 0.000 1.157 208 F CB 0.860 39.672 39.000 -0.312 0.000 1.167 208 F HN 0.132 nan 8.300 nan 0.000 0.529 209 Y N 4.282 124.793 120.300 0.352 0.000 2.457 209 Y HA 0.552 5.096 4.550 -0.009 0.000 0.343 209 Y C -2.802 173.404 175.900 0.511 0.000 0.994 209 Y CA -2.720 55.651 58.100 0.451 0.000 1.031 209 Y CB 2.507 41.151 38.460 0.305 0.000 1.246 209 Y HN 0.519 nan 8.280 nan 0.000 0.449 210 P HA 0.181 nan 4.420 nan 0.000 0.277 210 P C -0.204 177.089 177.300 -0.011 0.000 1.271 210 P CA 0.197 62.927 63.100 -0.616 0.000 0.795 210 P CB 1.180 32.542 31.700 -0.564 0.000 1.101 211 A N -0.320 122.262 122.820 -0.397 0.000 2.019 211 A HA -0.147 4.164 4.320 -0.014 0.000 0.219 211 A C 1.135 178.719 177.584 -0.001 0.000 1.164 211 A CA 1.230 52.976 52.037 -0.485 0.000 0.644 211 A CB -1.155 17.060 19.000 -1.308 0.000 0.805 211 A HN 0.647 nan 8.150 nan 0.000 0.449 212 E N -0.358 119.786 120.200 -0.093 0.000 2.414 212 E HA 0.441 4.783 4.350 -0.014 0.000 0.263 212 E C -0.443 176.123 176.600 -0.058 0.000 1.000 212 E CA 0.356 56.700 56.400 -0.093 0.000 0.914 212 E CB 0.144 29.748 29.700 -0.161 0.000 0.948 212 E HN 0.422 nan 8.360 nan 0.000 0.444 213 I N 2.350 122.868 120.570 -0.086 0.000 2.836 213 I HA 0.301 4.463 4.170 -0.014 0.000 0.298 213 I C -1.539 174.503 176.117 -0.125 0.000 1.600 213 I CA -0.296 60.917 61.300 -0.145 0.000 0.972 213 I CB 2.095 39.859 38.000 -0.393 0.000 1.385 213 I HN 0.561 nan 8.210 nan 0.000 0.520 214 T N 6.033 120.514 114.554 -0.122 0.000 2.881 214 T HA 0.644 4.986 4.350 -0.014 0.000 0.290 214 T C -1.011 173.630 174.700 -0.098 0.000 1.000 214 T CA -0.492 61.553 62.100 -0.092 0.000 0.978 214 T CB 1.463 70.289 68.868 -0.071 0.000 0.997 214 T HN 0.325 nan 8.240 nan 0.000 0.443 215 L N 2.411 123.580 121.223 -0.090 0.000 2.385 215 L HA 0.806 5.138 4.340 -0.014 0.000 0.273 215 L C -0.057 176.761 176.870 -0.087 0.000 0.990 215 L CA -0.795 53.978 54.840 -0.112 0.000 0.821 215 L CB 2.227 44.210 42.059 -0.127 0.000 1.279 215 L HN 0.641 nan 8.230 nan 0.000 0.412 216 T N 0.806 115.295 114.554 -0.108 0.000 2.933 216 T HA 0.551 4.893 4.350 -0.014 0.000 0.305 216 T C -1.778 172.912 174.700 -0.017 0.000 1.092 216 T CA -0.271 61.824 62.100 -0.009 0.000 1.008 216 T CB 1.022 69.900 68.868 0.017 0.000 1.102 216 T HN 0.446 nan 8.240 nan 0.000 0.469 217 W N 2.214 123.610 121.300 0.160 0.000 2.578 217 W HA 0.688 5.338 4.660 -0.015 0.000 0.346 217 W C 0.140 176.782 176.519 0.205 0.000 1.075 217 W CA -0.585 56.884 57.345 0.206 0.000 1.233 217 W CB 1.734 31.296 29.460 0.171 0.000 1.358 217 W HN 0.540 nan 8.180 nan 0.000 0.574 218 Q N 1.854 122.006 119.800 0.586 0.000 2.359 218 Q HA 0.396 4.728 4.340 -0.014 0.000 0.274 218 Q C -0.958 175.163 176.000 0.201 0.000 1.074 218 Q CA -1.273 54.726 55.803 0.328 0.000 0.810 218 Q CB 3.014 31.925 28.738 0.288 0.000 1.342 218 Q HN 0.348 nan 8.270 nan 0.000 0.427 219 R N 1.990 122.475 120.500 -0.024 0.000 2.229 219 R HA 0.122 4.453 4.340 -0.014 0.000 0.332 219 R C -0.968 175.243 176.300 -0.148 0.000 0.989 219 R CA -0.284 55.624 56.100 -0.319 0.000 0.842 219 R CB 0.316 30.345 30.300 -0.452 0.000 1.119 219 R HN 0.775 nan 8.270 nan 0.000 0.456 220 D N 3.383 123.711 120.400 -0.120 0.000 3.126 220 D HA -0.230 4.402 4.640 -0.014 0.000 0.197 220 D C 0.834 177.132 176.300 -0.003 0.000 1.254 220 D CA 1.108 55.089 54.000 -0.032 0.000 0.785 220 D CB -0.824 39.952 40.800 -0.040 0.000 0.861 220 D HN 0.907 nan 8.370 nan 0.000 0.392 221 G N 0.487 109.308 108.800 0.034 0.000 2.347 221 G HA2 -0.346 3.605 3.960 -0.014 0.000 0.247 221 G HA3 -0.346 3.605 3.960 -0.014 0.000 0.247 221 G C 0.148 175.049 174.900 0.001 0.000 1.037 221 G CA 0.423 45.536 45.100 0.022 0.000 0.622 221 G HN 0.704 nan 8.290 nan 0.000 0.521 222 E N 1.939 122.138 120.200 -0.002 0.000 2.266 222 E HA 0.480 4.822 4.350 -0.014 0.000 0.277 222 E C -0.547 176.063 176.600 0.016 0.000 1.018 222 E CA -0.617 55.781 56.400 -0.004 0.000 0.840 222 E CB 0.911 30.604 29.700 -0.012 0.000 1.082 222 E HN 0.359 nan 8.360 nan 0.000 0.395 223 D N 1.557 121.966 120.400 0.016 0.000 2.372 223 D HA 0.049 4.680 4.640 -0.014 0.000 0.243 223 D C -0.061 176.280 176.300 0.069 0.000 1.121 223 D CA 0.308 54.335 54.000 0.045 0.000 0.898 223 D CB 0.633 41.446 40.800 0.022 0.000 1.202 223 D HN 0.068 nan 8.370 nan 0.000 0.428 224 Q N 1.265 121.140 119.800 0.125 0.000 2.788 224 Q HA 0.156 4.488 4.340 -0.014 0.000 0.261 224 Q C 0.129 176.207 176.000 0.130 0.000 1.029 224 Q CA -0.139 55.743 55.803 0.132 0.000 0.848 224 Q CB 1.067 29.920 28.738 0.193 0.000 1.185 224 Q HN 0.464 nan 8.270 nan 0.000 0.482 225 T N -0.217 114.387 114.554 0.084 0.000 2.985 225 T HA -0.072 4.269 4.350 -0.014 0.000 0.266 225 T C 1.338 176.074 174.700 0.059 0.000 1.076 225 T CA 1.108 63.249 62.100 0.069 0.000 1.135 225 T CB 0.301 69.194 68.868 0.041 0.000 0.890 225 T HN 0.378 nan 8.240 nan 0.000 0.480 226 Q N -0.023 119.807 119.800 0.050 0.000 2.217 226 Q HA 0.117 4.449 4.340 -0.014 0.000 0.217 226 Q C 0.451 176.468 176.000 0.030 0.000 0.844 226 Q CA 0.192 56.015 55.803 0.034 0.000 0.957 226 Q CB 0.672 29.424 28.738 0.024 0.000 1.127 226 Q HN 0.409 nan 8.270 nan 0.000 0.503 227 D N -0.507 119.915 120.400 0.036 0.000 2.398 227 D HA 0.028 4.660 4.640 -0.014 0.000 0.210 227 D C -0.364 175.931 176.300 -0.007 0.000 1.094 227 D CA 0.261 54.268 54.000 0.012 0.000 0.839 227 D CB 0.789 41.597 40.800 0.013 0.000 0.963 227 D HN -0.106 nan 8.370 nan 0.000 0.506 228 T N 1.013 115.591 114.554 0.040 0.000 2.771 228 T HA 0.144 4.486 4.350 -0.014 0.000 0.291 228 T C -0.088 174.660 174.700 0.081 0.000 0.954 228 T CA -0.422 61.726 62.100 0.080 0.000 1.045 228 T CB 1.512 70.515 68.868 0.224 0.000 0.917 228 T HN -0.005 nan 8.240 nan 0.000 0.484 229 E N 2.955 123.211 120.200 0.094 0.000 2.167 229 E HA 0.368 4.709 4.350 -0.014 0.000 0.284 229 E C -1.234 175.415 176.600 0.082 0.000 1.016 229 E CA -0.684 55.771 56.400 0.091 0.000 0.817 229 E CB 0.625 30.409 29.700 0.140 0.000 1.080 229 E HN 0.316 nan 8.360 nan 0.000 0.397 230 L N 6.467 127.658 121.223 -0.053 0.000 2.349 230 L HA 0.315 4.646 4.340 -0.014 0.000 0.278 230 L C -0.735 175.942 176.870 -0.321 0.000 0.996 230 L CA -0.776 53.975 54.840 -0.148 0.000 0.825 230 L CB 1.503 43.527 42.059 -0.059 0.000 1.243 230 L HN 0.371 nan 8.230 nan 0.000 0.412 231 V N 1.289 120.837 119.914 -0.609 0.000 3.134 231 V HA 0.548 4.659 4.120 -0.014 0.000 0.313 231 V C 0.340 176.228 176.094 -0.343 0.000 1.069 231 V CA -0.798 61.148 62.300 -0.590 0.000 1.048 231 V CB 1.020 32.249 31.823 -0.989 0.000 1.119 231 V HN 0.814 nan 8.190 nan 0.000 0.461 232 E N 0.768 120.826 120.200 -0.236 0.000 2.398 232 E HA 0.181 4.523 4.350 -0.014 0.000 0.263 232 E C -0.142 176.405 176.600 -0.088 0.000 1.046 232 E CA -0.100 56.221 56.400 -0.133 0.000 0.908 232 E CB 0.729 30.372 29.700 -0.095 0.000 0.963 232 E HN 0.840 nan 8.360 nan 0.000 0.431 233 T N 4.391 118.932 114.554 -0.023 0.000 2.829 233 T HA 0.050 4.391 4.350 -0.014 0.000 0.293 233 T C 0.252 175.010 174.700 0.097 0.000 0.970 233 T CA 0.229 62.373 62.100 0.074 0.000 1.168 233 T CB -0.028 68.892 68.868 0.087 0.000 0.911 233 T HN 0.368 nan 8.240 nan 0.000 0.535 234 R N 3.536 124.128 120.500 0.154 0.000 2.740 234 R HA 0.620 4.951 4.340 -0.014 0.000 0.282 234 R C -3.236 173.196 176.300 0.220 0.000 0.969 234 R CA -2.538 53.654 56.100 0.153 0.000 0.918 234 R CB 1.331 31.684 30.300 0.089 0.000 1.175 234 R HN 0.251 nan 8.270 nan 0.000 0.464 235 P HA 0.137 nan 4.420 nan 0.000 0.285 235 P C -0.041 177.186 177.300 -0.122 0.000 1.259 235 P CA -0.320 62.732 63.100 -0.080 0.000 0.794 235 P CB 1.708 33.377 31.700 -0.052 0.000 0.940 236 A N 2.995 125.676 122.820 -0.231 0.000 2.066 236 A HA 0.248 4.560 4.320 -0.014 0.000 0.218 236 A C 1.669 179.186 177.584 -0.111 0.000 1.157 236 A CA 1.452 53.412 52.037 -0.128 0.000 0.670 236 A CB -1.358 17.560 19.000 -0.137 0.000 0.804 236 A HN 0.720 nan 8.150 nan 0.000 0.453 237 G N -0.226 108.481 108.800 -0.156 0.000 2.194 237 G HA2 -0.258 3.693 3.960 -0.014 0.000 0.236 237 G HA3 -0.258 3.693 3.960 -0.014 0.000 0.236 237 G C 0.302 175.137 174.900 -0.108 0.000 0.987 237 G CA 0.831 45.868 45.100 -0.106 0.000 0.635 237 G HN 0.866 nan 8.290 nan 0.000 0.520 238 D N -0.591 119.725 120.400 -0.139 0.000 2.479 238 D HA 0.458 5.090 4.640 -0.014 0.000 0.218 238 D C 1.633 177.856 176.300 -0.128 0.000 1.177 238 D CA 0.659 54.594 54.000 -0.110 0.000 0.830 238 D CB -0.178 40.571 40.800 -0.085 0.000 1.014 238 D HN 1.542 nan 8.370 nan 0.000 0.503 239 G N -0.014 108.675 108.800 -0.184 0.000 2.238 239 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.217 239 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.217 239 G C 0.514 175.263 174.900 -0.251 0.000 0.996 239 G CA 0.261 45.256 45.100 -0.175 0.000 0.632 239 G HN 0.802 nan 8.290 nan 0.000 0.503 240 T N -1.299 113.038 114.554 -0.361 0.000 2.919 240 T HA 0.830 5.172 4.350 -0.014 0.000 0.282 240 T C -0.263 173.918 174.700 -0.865 0.000 1.020 240 T CA -0.802 61.070 62.100 -0.380 0.000 0.994 240 T CB 2.273 71.052 68.868 -0.147 0.000 1.180 240 T HN 0.435 nan 8.240 nan 0.000 0.566 241 F N -0.366 119.309 119.950 -0.458 0.000 2.611 241 F HA 0.654 5.176 4.527 -0.008 0.000 0.324 241 F C 0.223 175.510 175.800 -0.856 0.000 1.061 241 F CA -1.006 56.596 58.000 -0.664 0.000 0.954 241 F CB 2.372 40.949 39.000 -0.705 0.000 1.301 241 F HN 0.576 nan 8.300 nan 0.000 0.482 242 Q N 0.925 120.648 119.800 -0.129 0.000 2.416 242 Q HA 0.637 4.969 4.340 -0.014 0.000 0.281 242 Q C -1.521 174.714 176.000 0.391 0.000 1.067 242 Q CA -1.328 54.611 55.803 0.226 0.000 0.809 242 Q CB 3.881 32.772 28.738 0.254 0.000 1.418 242 Q HN 0.533 nan 8.270 nan 0.000 0.411 243 K N 1.342 122.018 120.400 0.461 0.000 2.587 243 K HA 0.495 4.806 4.320 -0.014 0.000 0.276 243 K C -2.019 174.678 176.600 0.162 0.000 0.956 243 K CA -0.609 55.805 56.287 0.212 0.000 0.857 243 K CB 1.979 34.607 32.500 0.212 0.000 1.431 243 K HN 0.760 nan 8.250 nan 0.000 0.420 244 W N 0.952 122.183 121.300 -0.116 0.000 3.107 244 W HA 0.808 5.462 4.660 -0.011 0.000 0.331 244 W C -1.932 174.470 176.519 -0.195 0.000 1.204 244 W CA -1.051 56.099 57.345 -0.325 0.000 1.184 244 W CB 1.332 30.248 29.460 -0.907 0.000 1.421 244 W HN 0.673 nan 8.180 nan 0.000 0.544 245 A N 1.606 124.609 122.820 0.304 0.000 2.393 245 A HA 0.898 5.210 4.320 -0.014 0.000 0.306 245 A C -1.300 176.709 177.584 0.710 0.000 1.050 245 A CA -0.535 51.744 52.037 0.403 0.000 0.724 245 A CB 1.358 20.483 19.000 0.208 0.000 1.248 245 A HN 1.297 nan 8.150 nan 0.000 0.424 246 A N 1.160 124.341 122.820 0.602 0.000 2.435 246 A HA 0.850 5.162 4.320 -0.014 0.000 0.304 246 A C -0.519 176.973 177.584 -0.153 0.000 1.064 246 A CA -0.242 51.936 52.037 0.235 0.000 0.727 246 A CB 1.504 20.552 19.000 0.080 0.000 1.284 246 A HN 2.156 nan 8.150 nan 0.000 0.415 247 V N -0.458 119.085 119.914 -0.619 0.000 2.789 247 V HA 0.786 4.897 4.120 -0.014 0.000 0.311 247 V C -0.338 175.434 176.094 -0.537 0.000 1.073 247 V CA -0.884 61.028 62.300 -0.647 0.000 0.921 247 V CB 1.181 32.407 31.823 -0.996 0.000 1.009 247 V HN 0.678 nan 8.190 nan 0.000 0.426 248 V N 3.736 123.434 119.914 -0.360 0.000 2.546 248 V HA 0.514 4.626 4.120 -0.014 0.000 0.284 248 V C 0.056 175.932 176.094 -0.363 0.000 1.050 248 V CA -0.142 61.971 62.300 -0.313 0.000 0.981 248 V CB 1.511 33.217 31.823 -0.195 0.000 0.990 248 V HN 0.762 nan 8.190 nan 0.000 0.474 249 V N 7.012 126.703 119.914 -0.372 0.000 2.588 249 V HA 0.410 4.521 4.120 -0.014 0.000 0.304 249 V C -2.443 173.549 176.094 -0.170 0.000 1.042 249 V CA -2.075 59.999 62.300 -0.376 0.000 0.877 249 V CB 2.468 33.938 31.823 -0.588 0.000 0.996 249 V HN 0.744 nan 8.190 nan 0.000 0.425 250 P HA 0.076 nan 4.420 nan 0.000 0.267 250 P C -0.071 177.244 177.300 0.026 0.000 1.205 250 P CA 0.257 63.369 63.100 0.021 0.000 0.765 250 P CB 0.493 32.243 31.700 0.084 0.000 0.828 251 S N 2.897 118.615 115.700 0.029 0.000 2.563 251 S HA 0.250 4.712 4.470 -0.014 0.000 0.294 251 S C 1.568 176.209 174.600 0.069 0.000 1.279 251 S CA 1.320 59.548 58.200 0.047 0.000 1.069 251 S CB -1.174 62.060 63.200 0.057 0.000 0.828 251 S HN 0.893 nan 8.310 nan 0.000 0.497 252 G N 3.810 112.656 108.800 0.077 0.000 2.159 252 G HA2 -0.222 3.730 3.960 -0.014 0.000 0.256 252 G HA3 -0.222 3.730 3.960 -0.014 0.000 0.256 252 G C 0.228 175.186 174.900 0.097 0.000 0.977 252 G CA 0.513 45.663 45.100 0.082 0.000 0.652 252 G HN 0.704 nan 8.290 nan 0.000 0.531 253 E N -0.517 119.751 120.200 0.114 0.000 2.558 253 E HA 0.270 4.612 4.350 -0.014 0.000 0.205 253 E C 1.551 178.305 176.600 0.257 0.000 1.006 253 E CA -0.086 56.416 56.400 0.172 0.000 0.961 253 E CB 0.236 30.055 29.700 0.200 0.000 1.044 253 E HN 0.481 nan 8.360 nan 0.000 0.465 254 E N 0.591 120.903 120.200 0.186 0.000 2.204 254 E HA -0.171 4.171 4.350 -0.014 0.000 0.195 254 E C 1.631 178.433 176.600 0.336 0.000 0.990 254 E CA 0.911 57.439 56.400 0.214 0.000 0.821 254 E CB 0.123 29.937 29.700 0.190 0.000 0.750 254 E HN 0.209 nan 8.360 nan 0.000 0.477 255 Q N -0.088 119.867 119.800 0.258 0.000 2.230 255 Q HA -0.038 4.294 4.340 -0.014 0.000 0.202 255 Q C 1.825 177.934 176.000 0.181 0.000 0.963 255 Q CA 0.654 56.578 55.803 0.201 0.000 0.866 255 Q CB 0.080 28.893 28.738 0.124 0.000 0.931 255 Q HN 0.270 nan 8.270 nan 0.000 0.452 256 R N -0.661 119.942 120.500 0.172 0.000 2.189 256 R HA -0.064 4.267 4.340 -0.014 0.000 0.223 256 R C 0.100 176.369 176.300 -0.051 0.000 1.092 256 R CA 0.607 56.709 56.100 0.004 0.000 0.989 256 R CB 0.057 30.269 30.300 -0.147 0.000 0.876 256 R HN 0.169 nan 8.270 nan 0.000 0.457 257 Y N 0.466 120.856 120.300 0.150 0.000 2.334 257 Y HA 0.190 4.731 4.550 -0.015 0.000 0.328 257 Y C 0.653 176.747 175.900 0.323 0.000 1.130 257 Y CA -0.534 57.708 58.100 0.236 0.000 1.163 257 Y CB 1.768 40.320 38.460 0.154 0.000 1.207 257 Y HN -0.103 nan 8.280 nan 0.000 0.471 258 T N -0.633 114.218 114.554 0.495 0.000 2.900 258 T HA 0.499 4.840 4.350 -0.014 0.000 0.295 258 T C -1.051 173.623 174.700 -0.043 0.000 1.044 258 T CA -0.893 61.327 62.100 0.200 0.000 0.995 258 T CB 1.172 70.050 68.868 0.016 0.000 1.072 258 T HN 0.792 nan 8.240 nan 0.000 0.473 259 c N 3.711 122.007 118.600 -0.506 0.000 2.376 259 c HA 0.723 5.285 4.570 -0.014 0.000 0.335 259 c C -0.648 172.966 174.090 -0.793 0.000 1.229 259 c CA -0.301 55.493 56.329 -0.892 0.000 1.867 259 c CB -0.278 41.566 42.510 -1.110 0.000 2.319 259 c HN 1.024 nan 8.230 nan 0.000 0.515 260 H N 3.624 122.513 119.070 -0.301 0.000 2.589 260 H HA 0.614 5.163 4.556 -0.011 0.000 0.351 260 H C -1.094 174.135 175.328 -0.165 0.000 1.074 260 H CA -0.380 55.569 56.048 -0.165 0.000 1.203 260 H CB 1.901 31.601 29.762 -0.102 0.000 1.558 260 H HN 0.529 nan 8.280 nan 0.000 0.522 261 V N 3.507 123.406 119.914 -0.025 0.000 2.525 261 V HA 0.231 4.342 4.120 -0.014 0.000 0.299 261 V C -0.510 175.563 176.094 -0.035 0.000 1.034 261 V CA -0.784 61.478 62.300 -0.063 0.000 0.863 261 V CB 2.081 33.855 31.823 -0.083 0.000 0.999 261 V HN 0.714 nan 8.190 nan 0.000 0.423 262 Q N 4.057 123.827 119.800 -0.049 0.000 2.330 262 Q HA 0.610 4.941 4.340 -0.014 0.000 0.269 262 Q C -1.153 174.834 176.000 -0.022 0.000 1.022 262 Q CA -0.576 55.208 55.803 -0.032 0.000 0.796 262 Q CB 2.670 31.382 28.738 -0.043 0.000 1.271 262 Q HN 0.825 nan 8.270 nan 0.000 0.450 263 H N 1.460 120.466 119.070 -0.106 0.000 3.046 263 H HA 0.042 4.591 4.556 -0.011 0.000 0.363 263 H C 0.052 175.351 175.328 -0.048 0.000 1.203 263 H CA -0.250 55.732 56.048 -0.109 0.000 1.169 263 H CB 1.895 31.568 29.762 -0.149 0.000 1.851 263 H HN 0.928 nan 8.280 nan 0.000 0.546 264 E N 1.917 121.852 120.200 -0.441 0.000 2.333 264 E HA -0.066 4.275 4.350 -0.014 0.000 0.198 264 E C 1.030 177.656 176.600 0.043 0.000 1.007 264 E CA 1.136 57.423 56.400 -0.188 0.000 0.845 264 E CB -0.100 29.452 29.700 -0.247 0.000 0.766 264 E HN 0.668 nan 8.360 nan 0.000 0.507 265 G N 1.040 110.044 108.800 0.340 0.000 2.813 265 G HA2 0.071 4.023 3.960 -0.014 0.000 0.209 265 G HA3 0.071 4.023 3.960 -0.014 0.000 0.209 265 G C 0.559 175.570 174.900 0.185 0.000 1.150 265 G CA -0.250 45.037 45.100 0.311 0.000 0.785 265 G HN 0.126 nan 8.290 nan 0.000 0.535 266 L N 1.073 122.389 121.223 0.156 0.000 2.262 266 L HA 0.271 4.603 4.340 -0.014 0.000 0.288 266 L C -1.270 175.632 176.870 0.054 0.000 1.035 266 L CA -1.776 53.117 54.840 0.088 0.000 0.820 266 L CB 2.179 44.283 42.059 0.075 0.000 1.204 266 L HN -0.065 nan 8.230 nan 0.000 0.424 267 P HA -0.149 nan 4.420 nan 0.000 0.217 267 P C 0.024 177.337 177.300 0.022 0.000 1.151 267 P CA 1.362 64.480 63.100 0.030 0.000 0.849 267 P CB 0.194 31.911 31.700 0.029 0.000 0.787 268 K N -1.586 118.828 120.400 0.024 0.000 2.527 268 K HA 0.353 4.665 4.320 -0.014 0.000 0.260 268 K C -2.978 173.635 176.600 0.021 0.000 0.937 268 K CA -2.347 53.951 56.287 0.019 0.000 0.826 268 K CB 1.773 34.284 32.500 0.018 0.000 1.359 268 K HN -0.309 nan 8.250 nan 0.000 0.434 269 P HA 0.084 nan 4.420 nan 0.000 0.264 269 P C -0.699 176.618 177.300 0.027 0.000 1.193 269 P CA 0.019 63.133 63.100 0.022 0.000 0.763 269 P CB 0.368 32.084 31.700 0.027 0.000 0.810 270 L N 2.513 123.745 121.223 0.014 0.000 2.395 270 L HA 0.355 4.687 4.340 -0.014 0.000 0.269 270 L C 0.754 177.609 176.870 -0.025 0.000 1.133 270 L CA 0.147 54.986 54.840 -0.001 0.000 0.812 270 L CB 0.493 42.546 42.059 -0.011 0.000 1.125 270 L HN 0.298 nan 8.230 nan 0.000 0.452 271 T N 3.865 118.390 114.554 -0.048 0.000 2.824 271 T HA 0.603 4.945 4.350 -0.014 0.000 0.282 271 T C -0.434 174.186 174.700 -0.133 0.000 0.993 271 T CA -0.507 61.497 62.100 -0.159 0.000 0.967 271 T CB 1.194 70.016 68.868 -0.077 0.000 0.960 271 T HN 0.247 nan 8.240 nan 0.000 0.441 272 L N 2.975 124.081 121.223 -0.195 0.000 2.365 272 L HA 0.680 5.012 4.340 -0.014 0.000 0.273 272 L C 0.029 176.894 176.870 -0.008 0.000 1.000 272 L CA -0.968 53.829 54.840 -0.072 0.000 0.819 272 L CB 2.279 44.310 42.059 -0.046 0.000 1.284 272 L HN 0.476 nan 8.230 nan 0.000 0.418 273 R N 1.663 122.210 120.500 0.078 0.000 2.750 273 R HA 0.362 4.693 4.340 -0.014 0.000 0.281 273 R C -0.866 175.573 176.300 0.231 0.000 0.972 273 R CA -0.555 55.643 56.100 0.164 0.000 0.912 273 R CB 2.616 32.979 30.300 0.105 0.000 1.187 273 R HN 0.703 nan 8.270 nan 0.000 0.464 274 W N 0.000 121.358 121.300 0.096 0.000 2.388 274 W HA 0.000 4.651 4.660 -0.015 0.000 0.303 274 W CA 0.000 57.376 57.345 0.051 0.000 1.226 274 W CB 0.000 29.477 29.460 0.029 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535