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 2gt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.749 174.900 -0.251 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 2 S N 0.448 115.982 115.700 -0.276 0.000 2.617 2 S HA 0.695 5.171 4.470 0.009 0.000 0.269 2 S C -0.280 174.035 174.600 -0.475 0.000 1.292 2 S CA -0.270 57.795 58.200 -0.225 0.000 1.010 2 S CB 0.760 63.902 63.200 -0.097 0.000 0.944 2 S HN 0.309 nan 8.310 nan 0.000 0.536 3 H N 0.397 119.495 119.070 0.046 0.000 2.946 3 H HA 0.605 5.166 4.556 0.009 0.000 0.365 3 H C -0.826 174.523 175.328 0.035 0.000 1.197 3 H CA -0.652 55.404 56.048 0.013 0.000 1.131 3 H CB 1.735 31.445 29.762 -0.087 0.000 1.849 3 H HN 0.767 nan 8.280 nan 0.000 0.555 4 S N 0.958 116.785 115.700 0.212 0.000 2.546 4 S HA 0.593 5.068 4.470 0.009 0.000 0.274 4 S C -0.724 174.015 174.600 0.231 0.000 1.121 4 S CA -0.946 57.381 58.200 0.212 0.000 0.887 4 S CB 2.631 65.971 63.200 0.232 0.000 1.094 4 S HN 0.606 nan 8.310 nan 0.000 0.474 5 M N 2.415 122.163 119.600 0.246 0.000 2.321 5 M HA 0.618 5.103 4.480 0.009 0.000 0.315 5 M C -1.333 175.142 176.300 0.291 0.000 1.052 5 M CA -0.359 55.115 55.300 0.290 0.000 0.936 5 M CB 1.552 34.346 32.600 0.324 0.000 1.639 5 M HN 0.896 nan 8.290 nan 0.000 0.433 6 R N 3.178 123.810 120.500 0.220 0.000 2.651 6 R HA 0.485 4.830 4.340 0.009 0.000 0.278 6 R C -2.074 174.067 176.300 -0.265 0.000 1.010 6 R CA -0.663 55.462 56.100 0.043 0.000 0.896 6 R CB 2.291 32.577 30.300 -0.024 0.000 1.211 6 R HN 0.640 nan 8.270 nan 0.000 0.456 7 Y N 1.528 121.618 120.300 -0.349 0.000 2.377 7 Y HA 0.482 5.038 4.550 0.009 0.000 0.339 7 Y C -0.549 174.786 175.900 -0.942 0.000 1.011 7 Y CA -0.531 57.237 58.100 -0.554 0.000 1.093 7 Y CB 1.482 39.596 38.460 -0.578 0.000 1.201 7 Y HN 0.383 nan 8.280 nan 0.000 0.455 8 F N 3.369 122.990 119.950 -0.548 0.000 2.507 8 F HA 0.601 5.133 4.527 0.009 0.000 0.325 8 F C -1.154 174.205 175.800 -0.736 0.000 1.116 8 F CA -1.066 56.678 58.000 -0.426 0.000 0.930 8 F CB 1.202 40.080 39.000 -0.204 0.000 1.146 8 F HN 0.212 nan 8.300 nan 0.000 0.447 9 F N 0.649 120.611 119.950 0.020 0.000 2.547 9 F HA 0.637 5.169 4.527 0.009 0.000 0.316 9 F C -0.224 175.470 175.800 -0.178 0.000 1.121 9 F CA -0.813 57.079 58.000 -0.179 0.000 0.911 9 F CB 2.516 41.442 39.000 -0.123 0.000 1.179 9 F HN 0.216 nan 8.300 nan 0.000 0.443 10 T N 1.375 115.834 114.554 -0.159 0.000 2.879 10 T HA 0.491 4.846 4.350 0.009 0.000 0.290 10 T C -1.045 173.638 174.700 -0.028 0.000 0.993 10 T CA -0.799 61.269 62.100 -0.053 0.000 0.975 10 T CB 1.759 70.588 68.868 -0.064 0.000 0.981 10 T HN 0.507 nan 8.240 nan 0.000 0.439 11 S N 2.241 118.035 115.700 0.156 0.000 2.532 11 S HA 0.743 5.219 4.470 0.009 0.000 0.299 11 S C -0.995 173.725 174.600 0.200 0.000 1.105 11 S CA -0.518 57.848 58.200 0.278 0.000 1.018 11 S CB 0.771 64.257 63.200 0.477 0.000 1.021 11 S HN 0.490 nan 8.310 nan 0.000 0.483 12 V N 4.645 124.657 119.914 0.163 0.000 2.483 12 V HA 0.503 4.628 4.120 0.009 0.000 0.297 12 V C 0.220 176.386 176.094 0.121 0.000 1.027 12 V CA -0.870 61.502 62.300 0.119 0.000 0.855 12 V CB 1.667 33.528 31.823 0.064 0.000 0.995 12 V HN 0.984 nan 8.190 nan 0.000 0.424 13 S N 5.266 121.044 115.700 0.131 0.000 2.580 13 S HA 0.564 5.039 4.470 0.009 0.000 0.274 13 S C -0.022 174.623 174.600 0.075 0.000 1.329 13 S CA -0.719 57.552 58.200 0.118 0.000 1.036 13 S CB 0.614 63.906 63.200 0.153 0.000 0.919 13 S HN 0.841 nan 8.310 nan 0.000 0.515 14 R N 0.699 121.238 120.500 0.064 0.000 2.487 14 R HA 0.391 4.736 4.340 0.009 0.000 0.288 14 R C -3.350 172.973 176.300 0.039 0.000 1.394 14 R CA -1.922 54.203 56.100 0.041 0.000 1.155 14 R CB 0.274 30.594 30.300 0.033 0.000 1.156 14 R HN 0.337 nan 8.270 nan 0.000 0.553 15 P HA -0.019 nan 4.420 nan 0.000 0.258 15 P C 0.840 178.156 177.300 0.027 0.000 1.187 15 P CA 1.339 64.462 63.100 0.038 0.000 0.767 15 P CB 0.624 32.344 31.700 0.034 0.000 0.770 16 G N 3.556 112.373 108.800 0.028 0.000 2.179 16 G HA2 -0.320 3.646 3.960 0.009 0.000 0.257 16 G HA3 -0.320 3.646 3.960 0.009 0.000 0.257 16 G C 0.575 175.486 174.900 0.019 0.000 1.010 16 G CA -0.130 44.982 45.100 0.021 0.000 0.736 16 G HN 0.601 nan 8.290 nan 0.000 0.513 17 R N -0.708 119.805 120.500 0.022 0.000 2.615 17 R HA 0.494 4.839 4.340 0.009 0.000 0.448 17 R C 1.122 177.436 176.300 0.023 0.000 1.009 17 R CA 0.321 56.433 56.100 0.019 0.000 1.111 17 R CB 0.740 31.050 30.300 0.016 0.000 1.461 17 R HN 1.476 nan 8.270 nan 0.000 0.587 18 G N 1.317 110.133 108.800 0.027 0.000 2.472 18 G HA2 -0.232 3.733 3.960 0.009 0.000 0.205 18 G HA3 -0.232 3.733 3.960 0.009 0.000 0.205 18 G C -0.843 174.081 174.900 0.040 0.000 1.270 18 G CA -0.863 44.255 45.100 0.030 0.000 0.974 18 G HN 0.224 nan 8.290 nan 0.000 0.542 19 E N 1.496 121.723 120.200 0.044 0.000 2.374 19 E HA 0.459 4.815 4.350 0.009 0.000 0.260 19 E C -2.118 174.527 176.600 0.075 0.000 1.101 19 E CA -0.993 55.442 56.400 0.057 0.000 0.907 19 E CB 0.484 30.218 29.700 0.057 0.000 1.014 19 E HN 0.353 nan 8.360 nan 0.000 0.427 20 P HA 0.034 nan 4.420 nan 0.000 0.269 20 P C -0.863 176.527 177.300 0.149 0.000 1.209 20 P CA -0.231 62.944 63.100 0.124 0.000 0.776 20 P CB 0.529 32.323 31.700 0.157 0.000 0.876 21 R N 2.817 123.398 120.500 0.134 0.000 2.442 21 R HA 0.360 4.706 4.340 0.009 0.000 0.291 21 R C -1.422 175.013 176.300 0.225 0.000 1.069 21 R CA 0.158 56.338 56.100 0.133 0.000 1.022 21 R CB -0.788 29.553 30.300 0.068 0.000 0.976 21 R HN 0.381 nan 8.270 nan 0.000 0.443 22 F N 5.651 125.650 119.950 0.081 0.000 2.518 22 F HA 0.576 5.109 4.527 0.009 0.000 0.323 22 F C -1.218 174.658 175.800 0.127 0.000 1.129 22 F CA -0.993 57.084 58.000 0.129 0.000 0.920 22 F CB 1.121 40.239 39.000 0.197 0.000 1.160 22 F HN 0.440 nan 8.300 nan 0.000 0.440 23 I N 5.386 125.639 120.570 -0.528 0.000 2.533 23 I HA 0.681 4.856 4.170 0.009 0.000 0.290 23 I C -0.868 174.922 176.117 -0.545 0.000 1.056 23 I CA -0.828 60.244 61.300 -0.379 0.000 1.057 23 I CB 1.986 39.865 38.000 -0.202 0.000 1.240 23 I HN 0.757 nan 8.210 nan 0.000 0.423 24 A N 6.260 128.914 122.820 -0.276 0.000 2.355 24 A HA 0.907 5.233 4.320 0.009 0.000 0.317 24 A C -0.797 176.682 177.584 -0.175 0.000 1.094 24 A CA -0.563 51.315 52.037 -0.265 0.000 0.764 24 A CB 1.630 20.657 19.000 0.046 0.000 1.230 24 A HN 0.598 nan 8.150 nan 0.000 0.448 25 V N -0.615 119.166 119.914 -0.221 0.000 2.962 25 V HA 1.010 5.136 4.120 0.009 0.000 0.313 25 V C 0.021 176.025 176.094 -0.150 0.000 1.099 25 V CA -0.135 62.078 62.300 -0.145 0.000 0.971 25 V CB 1.549 33.336 31.823 -0.060 0.000 1.028 25 V HN 1.541 nan 8.190 nan 0.000 0.430 26 G N 1.154 109.716 108.800 -0.397 0.000 2.524 26 G HA2 0.728 4.693 3.960 0.009 0.000 0.310 26 G HA3 0.728 4.693 3.960 0.009 0.000 0.310 26 G C -2.186 172.433 174.900 -0.467 0.000 1.279 26 G CA -0.690 43.997 45.100 -0.688 0.000 0.974 26 G HN 0.708 nan 8.290 nan 0.000 0.484 27 Y N 0.055 120.377 120.300 0.037 0.000 2.477 27 Y HA 0.511 5.067 4.550 0.010 0.000 0.347 27 Y C -0.155 176.047 175.900 0.503 0.000 0.981 27 Y CA -0.734 57.596 58.100 0.384 0.000 1.033 27 Y CB 2.920 41.581 38.460 0.335 0.000 1.245 27 Y HN 0.391 nan 8.280 nan 0.000 0.455 28 V N 4.452 124.736 119.914 0.618 0.000 2.370 28 V HA 0.279 4.404 4.120 0.009 0.000 0.283 28 V C -0.176 176.158 176.094 0.400 0.000 1.023 28 V CA -0.739 61.782 62.300 0.368 0.000 0.857 28 V CB 0.815 32.718 31.823 0.133 0.000 0.985 28 V HN 0.979 nan 8.190 nan 0.000 0.443 29 D N 3.387 123.991 120.400 0.339 0.000 3.740 29 D HA -0.242 4.403 4.640 0.009 0.000 0.147 29 D C 0.474 176.985 176.300 0.351 0.000 0.885 29 D CA 1.833 56.011 54.000 0.297 0.000 1.051 29 D CB -0.303 40.680 40.800 0.305 0.000 0.480 29 D HN 0.729 nan 8.370 nan 0.000 0.469 30 D N 0.808 121.436 120.400 0.380 0.000 2.491 30 D HA 0.162 4.807 4.640 0.009 0.000 0.228 30 D C -0.307 176.448 176.300 0.758 0.000 1.183 30 D CA 0.353 54.626 54.000 0.454 0.000 0.827 30 D CB 0.221 41.130 40.800 0.182 0.000 0.989 30 D HN 0.048 nan 8.370 nan 0.000 0.494 31 T N 0.863 115.844 114.554 0.713 0.000 2.815 31 T HA 0.172 4.527 4.350 0.009 0.000 0.289 31 T C -0.015 174.863 174.700 0.296 0.000 1.000 31 T CA -0.562 61.849 62.100 0.519 0.000 0.958 31 T CB 2.544 71.701 68.868 0.480 0.000 0.944 31 T HN -0.027 nan 8.240 nan 0.000 0.442 32 Q N 2.310 122.016 119.800 -0.158 0.000 2.352 32 Q HA 0.339 4.684 4.340 0.009 0.000 0.260 32 Q C -0.176 175.717 176.000 -0.178 0.000 0.976 32 Q CA -0.108 55.292 55.803 -0.672 0.000 0.881 32 Q CB 0.366 28.632 28.738 -0.787 0.000 1.235 32 Q HN 0.823 nan 8.270 nan 0.000 0.419 33 F N 1.686 121.412 119.950 -0.374 0.000 2.876 33 F HA 0.307 4.839 4.527 0.009 0.000 0.344 33 F C -0.612 175.035 175.800 -0.255 0.000 1.029 33 F CA -0.409 57.343 58.000 -0.413 0.000 1.154 33 F CB 0.294 38.923 39.000 -0.618 0.000 1.040 33 F HN 0.196 nan 8.300 nan 0.000 0.576 34 V N 0.553 120.047 119.914 -0.700 0.000 3.114 34 V HA 0.868 4.993 4.120 0.009 0.000 0.308 34 V C -0.829 175.121 176.094 -0.241 0.000 1.168 34 V CA -1.171 60.935 62.300 -0.322 0.000 1.015 34 V CB 1.936 33.627 31.823 -0.221 0.000 1.050 34 V HN 0.592 nan 8.190 nan 0.000 0.433 35 R N 1.521 121.981 120.500 -0.065 0.000 2.739 35 R HA 0.853 5.198 4.340 0.009 0.000 0.271 35 R C -2.219 174.161 176.300 0.133 0.000 1.010 35 R CA -0.658 55.426 56.100 -0.027 0.000 0.897 35 R CB 2.179 32.431 30.300 -0.080 0.000 1.236 35 R HN 0.875 nan 8.270 nan 0.000 0.466 36 F N 1.391 121.326 119.950 -0.024 0.000 2.574 36 F HA 0.441 4.974 4.527 0.009 0.000 0.313 36 F C -1.768 174.045 175.800 0.021 0.000 1.130 36 F CA -0.743 57.281 58.000 0.040 0.000 0.936 36 F CB 2.383 41.463 39.000 0.134 0.000 1.219 36 F HN 0.750 nan 8.300 nan 0.000 0.445 37 D N 2.570 122.572 120.400 -0.664 0.000 2.593 37 D HA 0.226 4.871 4.640 0.009 0.000 0.251 37 D C 0.548 176.445 176.300 -0.671 0.000 1.140 37 D CA -0.080 53.646 54.000 -0.456 0.000 0.855 37 D CB 2.075 42.716 40.800 -0.264 0.000 1.267 37 D HN 0.491 nan 8.370 nan 0.000 0.532 38 S N 2.544 118.058 115.700 -0.309 0.000 2.419 38 S HA -0.172 4.303 4.470 0.009 0.000 0.233 38 S C 1.013 175.558 174.600 -0.092 0.000 1.016 38 S CA 0.856 58.997 58.200 -0.100 0.000 0.974 38 S CB 0.003 63.328 63.200 0.209 0.000 0.786 38 S HN 0.428 nan 8.310 nan 0.000 0.492 39 D N 2.004 122.346 120.400 -0.097 0.000 2.347 39 D HA 0.416 5.061 4.640 0.009 0.000 0.213 39 D C 0.846 177.092 176.300 -0.090 0.000 0.985 39 D CA 0.616 54.578 54.000 -0.064 0.000 0.879 39 D CB -0.015 40.759 40.800 -0.043 0.000 0.919 39 D HN 0.611 nan 8.370 nan 0.000 0.526 40 A N 0.167 122.895 122.820 -0.153 0.000 2.287 40 A HA 0.582 4.908 4.320 0.009 0.000 0.273 40 A C 1.507 179.030 177.584 -0.102 0.000 1.091 40 A CA 0.232 52.189 52.037 -0.134 0.000 0.817 40 A CB 0.684 19.579 19.000 -0.175 0.000 1.069 40 A HN 0.107 nan 8.150 nan 0.000 0.492 41 A N 0.402 123.178 122.820 -0.072 0.000 1.969 41 A HA -0.026 4.299 4.320 0.009 0.000 0.218 41 A C 2.369 179.933 177.584 -0.032 0.000 1.169 41 A CA 2.231 54.241 52.037 -0.044 0.000 0.635 41 A CB -1.020 17.958 19.000 -0.037 0.000 0.810 41 A HN 1.587 nan 8.150 nan 0.000 0.445 42 S N -1.660 114.014 115.700 -0.043 0.000 2.387 42 S HA -0.144 4.331 4.470 0.009 0.000 0.226 42 S C 0.860 175.482 174.600 0.038 0.000 1.026 42 S CA 1.069 59.261 58.200 -0.013 0.000 0.972 42 S CB -0.302 62.883 63.200 -0.025 0.000 0.814 42 S HN 0.539 nan 8.310 nan 0.000 0.477 43 Q N 0.613 120.436 119.800 0.039 0.000 2.457 43 Q HA -0.127 4.219 4.340 0.009 0.000 0.283 43 Q C -0.790 175.439 176.000 0.381 0.000 1.234 43 Q CA 0.917 56.845 55.803 0.209 0.000 0.877 43 Q CB -1.365 27.481 28.738 0.181 0.000 1.250 43 Q HN 0.646 nan 8.270 nan 0.000 0.481 44 R N -0.264 120.431 120.500 0.325 0.000 2.807 44 R HA 0.543 4.888 4.340 0.009 0.000 0.276 44 R C 0.213 176.784 176.300 0.452 0.000 0.979 44 R CA -1.339 54.952 56.100 0.319 0.000 0.928 44 R CB 0.912 31.298 30.300 0.144 0.000 1.191 44 R HN 0.179 nan 8.270 nan 0.000 0.471 45 M N 1.727 121.568 119.600 0.402 0.000 2.238 45 M HA 0.087 4.572 4.480 0.009 0.000 0.350 45 M C -0.467 176.019 176.300 0.311 0.000 1.321 45 M CA 1.177 56.715 55.300 0.396 0.000 1.097 45 M CB 0.355 33.154 32.600 0.331 0.000 1.713 45 M HN 0.371 nan 8.290 nan 0.000 0.455 46 E N 6.221 126.529 120.200 0.181 0.000 2.288 46 E HA 0.516 4.872 4.350 0.009 0.000 0.268 46 E C -2.583 173.974 176.600 -0.072 0.000 0.885 46 E CA -2.161 54.181 56.400 -0.097 0.000 0.767 46 E CB 1.458 31.097 29.700 -0.102 0.000 1.220 46 E HN 0.473 nan 8.360 nan 0.000 0.427 47 P HA 0.131 nan 4.420 nan 0.000 0.275 47 P C -0.257 176.964 177.300 -0.132 0.000 1.227 47 P CA -0.270 62.773 63.100 -0.094 0.000 0.781 47 P CB 0.895 32.468 31.700 -0.212 0.000 0.906 48 R N 0.839 121.254 120.500 -0.142 0.000 2.590 48 R HA 0.525 4.871 4.340 0.009 0.000 0.410 48 R C -0.154 176.018 176.300 -0.215 0.000 1.010 48 R CA -0.307 55.690 56.100 -0.172 0.000 1.155 48 R CB 0.763 30.954 30.300 -0.183 0.000 1.455 48 R HN 0.567 nan 8.270 nan 0.000 0.567 49 A N 0.829 123.458 122.820 -0.318 0.000 2.520 49 A HA 0.620 4.945 4.320 0.009 0.000 0.298 49 A C -2.279 175.010 177.584 -0.491 0.000 1.051 49 A CA -1.189 50.558 52.037 -0.484 0.000 0.690 49 A CB 1.948 20.361 19.000 -0.978 0.000 1.281 49 A HN -0.187 nan 8.150 nan 0.000 0.402 50 P HA -0.128 nan 4.420 nan 0.000 0.216 50 P C 1.314 178.572 177.300 -0.071 0.000 1.150 50 P CA 1.522 64.551 63.100 -0.118 0.000 0.837 50 P CB -0.107 31.600 31.700 0.012 0.000 0.786 51 W N -1.224 120.088 121.300 0.019 0.000 2.937 51 W HA 0.152 4.817 4.660 0.008 0.000 0.245 51 W C 1.089 177.623 176.519 0.026 0.000 1.306 51 W CA -0.123 57.231 57.345 0.015 0.000 1.470 51 W CB -1.228 28.225 29.460 -0.012 0.000 1.132 51 W HN -0.087 nan 8.180 nan 0.000 0.675 52 I N 1.561 121.945 120.570 -0.309 0.000 3.603 52 I HA -0.012 4.164 4.170 0.009 0.000 0.297 52 I C 2.111 178.319 176.117 0.151 0.000 1.269 52 I CA 0.834 62.058 61.300 -0.126 0.000 1.361 52 I CB -0.225 37.627 38.000 -0.246 0.000 1.063 52 I HN -0.151 nan 8.210 nan 0.000 0.448 53 E N 0.353 120.613 120.200 0.101 0.000 2.204 53 E HA -0.275 4.081 4.350 0.009 0.000 0.195 53 E C 1.798 178.524 176.600 0.211 0.000 0.990 53 E CA 1.225 57.717 56.400 0.154 0.000 0.821 53 E CB -0.138 29.576 29.700 0.024 0.000 0.750 53 E HN 0.699 nan 8.360 nan 0.000 0.477 54 Q N 0.945 120.845 119.800 0.166 0.000 2.436 54 Q HA -0.027 4.319 4.340 0.009 0.000 0.209 54 Q C 0.132 176.229 176.000 0.161 0.000 0.965 54 Q CA 0.478 56.371 55.803 0.150 0.000 0.910 54 Q CB 0.043 28.853 28.738 0.120 0.000 0.980 54 Q HN 0.047 nan 8.270 nan 0.000 0.491 55 E N 1.857 122.143 120.200 0.144 0.000 2.413 55 E HA 0.152 4.507 4.350 0.009 0.000 0.263 55 E C 0.286 177.023 176.600 0.228 0.000 1.015 55 E CA 0.552 56.952 56.400 -0.001 0.000 0.916 55 E CB 0.737 30.035 29.700 -0.671 0.000 0.947 55 E HN 0.365 nan 8.360 nan 0.000 0.440 56 G N 2.508 111.422 108.800 0.190 0.000 2.563 56 G HA2 0.182 4.148 3.960 0.009 0.000 0.283 56 G HA3 0.182 4.148 3.960 0.009 0.000 0.283 56 G C -1.596 173.516 174.900 0.353 0.000 1.309 56 G CA -0.908 44.346 45.100 0.256 0.000 1.022 56 G HN 0.288 nan 8.290 nan 0.000 0.501 57 P HA -0.062 nan 4.420 nan 0.000 0.216 57 P C 1.302 178.751 177.300 0.247 0.000 1.150 57 P CA 1.173 64.455 63.100 0.302 0.000 0.837 57 P CB 0.232 32.046 31.700 0.190 0.000 0.786 58 E N -1.579 118.732 120.200 0.185 0.000 2.110 58 E HA -0.201 4.155 4.350 0.009 0.000 0.193 58 E C 1.992 178.650 176.600 0.096 0.000 0.988 58 E CA 0.942 57.420 56.400 0.130 0.000 0.804 58 E CB -1.141 28.630 29.700 0.119 0.000 0.745 58 E HN 0.341 nan 8.360 nan 0.000 0.458 59 Y N -0.587 119.686 120.300 -0.046 0.000 2.114 59 Y HA -0.259 4.296 4.550 0.009 0.000 0.284 59 Y C 1.635 177.364 175.900 -0.286 0.000 1.143 59 Y CA 1.760 59.718 58.100 -0.237 0.000 1.135 59 Y CB -0.320 37.903 38.460 -0.394 0.000 0.980 59 Y HN 0.070 nan 8.280 nan 0.000 0.499 60 W N 0.627 122.070 121.300 0.239 0.000 2.388 60 W HA -0.138 4.527 4.660 0.009 0.000 0.294 60 W C 2.096 178.621 176.519 0.010 0.000 1.212 60 W CA 0.962 58.383 57.345 0.126 0.000 1.271 60 W CB -0.342 29.218 29.460 0.167 0.000 1.126 60 W HN 0.068 nan 8.180 nan 0.000 0.535 61 D N -0.539 119.976 120.400 0.192 0.000 2.117 61 D HA -0.113 4.532 4.640 0.009 0.000 0.198 61 D C 2.406 178.700 176.300 -0.010 0.000 0.982 61 D CA 1.819 55.875 54.000 0.092 0.000 0.828 61 D CB -1.031 39.818 40.800 0.082 0.000 0.967 61 D HN 0.195 nan 8.370 nan 0.000 0.464 62 G N 0.730 109.479 108.800 -0.085 0.000 2.394 62 G HA2 -0.196 3.770 3.960 0.009 0.000 0.215 62 G HA3 -0.196 3.770 3.960 0.009 0.000 0.215 62 G C 1.521 176.281 174.900 -0.234 0.000 1.165 62 G CA 0.335 45.341 45.100 -0.158 0.000 0.784 62 G HN 0.115 nan 8.290 nan 0.000 0.535 63 E N 0.658 120.650 120.200 -0.346 0.000 2.106 63 E HA -0.077 4.278 4.350 0.009 0.000 0.192 63 E C 2.745 179.230 176.600 -0.192 0.000 0.984 63 E CA 1.220 57.410 56.400 -0.350 0.000 0.806 63 E CB -0.754 28.634 29.700 -0.521 0.000 0.750 63 E HN 0.320 nan 8.360 nan 0.000 0.458 64 T N 1.296 115.796 114.554 -0.089 0.000 2.708 64 T HA -0.167 4.188 4.350 0.009 0.000 0.266 64 T C 1.938 176.539 174.700 -0.165 0.000 1.037 64 T CA 1.528 63.577 62.100 -0.085 0.000 1.146 64 T CB -0.126 68.767 68.868 0.041 0.000 0.865 64 T HN 0.201 nan 8.240 nan 0.000 0.435 65 R N 1.330 121.759 120.500 -0.117 0.000 2.083 65 R HA -0.133 4.212 4.340 0.009 0.000 0.237 65 R C 2.241 178.457 176.300 -0.139 0.000 1.137 65 R CA 1.667 57.699 56.100 -0.113 0.000 0.951 65 R CB -0.132 30.118 30.300 -0.083 0.000 0.851 65 R HN 0.307 nan 8.270 nan 0.000 0.434 66 K N -0.071 120.236 120.400 -0.156 0.000 2.026 66 K HA -0.116 4.209 4.320 0.009 0.000 0.208 66 K C 2.054 178.569 176.600 -0.143 0.000 1.048 66 K CA 1.538 57.749 56.287 -0.127 0.000 0.929 66 K CB -0.309 32.082 32.500 -0.182 0.000 0.713 66 K HN 0.085 nan 8.250 nan 0.000 0.439 67 V N 1.725 121.469 119.914 -0.284 0.000 2.515 67 V HA -0.221 3.904 4.120 0.009 0.000 0.250 67 V C 1.765 177.616 176.094 -0.406 0.000 1.058 67 V CA 1.703 63.801 62.300 -0.337 0.000 1.064 67 V CB -0.189 31.441 31.823 -0.321 0.000 0.675 67 V HN 0.255 nan 8.190 nan 0.000 0.461 68 K N -0.126 120.009 120.400 -0.441 0.000 2.148 68 K HA -0.037 4.289 4.320 0.009 0.000 0.204 68 K C 2.196 178.653 176.600 -0.240 0.000 1.050 68 K CA 1.290 57.362 56.287 -0.358 0.000 0.942 68 K CB -0.312 32.048 32.500 -0.233 0.000 0.724 68 K HN 0.556 nan 8.250 nan 0.000 0.446 69 A N 0.793 123.520 122.820 -0.154 0.000 1.929 69 A HA -0.157 4.169 4.320 0.009 0.000 0.216 69 A C 1.631 179.157 177.584 -0.096 0.000 1.176 69 A CA 1.341 53.317 52.037 -0.103 0.000 0.628 69 A CB -0.605 18.351 19.000 -0.073 0.000 0.816 69 A HN 0.236 nan 8.150 nan 0.000 0.444 70 H N -0.520 118.395 119.070 -0.258 0.000 2.321 70 H HA -0.093 4.469 4.556 0.009 0.000 0.300 70 H C 2.634 177.720 175.328 -0.403 0.000 1.087 70 H CA 1.691 57.591 56.048 -0.247 0.000 1.319 70 H CB -0.315 29.230 29.762 -0.362 0.000 1.379 70 H HN 0.503 nan 8.280 nan 0.000 0.501 71 S N -0.301 114.946 115.700 -0.755 0.000 2.370 71 S HA -0.205 4.270 4.470 0.009 0.000 0.226 71 S C 2.038 176.389 174.600 -0.415 0.000 1.033 71 S CA 1.224 58.678 58.200 -1.243 0.000 1.011 71 S CB -0.020 62.562 63.200 -1.031 0.000 0.852 71 S HN 0.342 nan 8.310 nan 0.000 0.457 72 Q N 0.462 120.121 119.800 -0.236 0.000 2.079 72 Q HA -0.023 4.322 4.340 0.009 0.000 0.200 72 Q C 2.405 178.373 176.000 -0.054 0.000 0.974 72 Q CA 1.705 57.443 55.803 -0.109 0.000 0.840 72 Q CB -1.383 27.300 28.738 -0.093 0.000 0.898 72 Q HN 0.563 nan 8.270 nan 0.000 0.430 73 T N 0.213 114.744 114.554 -0.039 0.000 2.746 73 T HA -0.137 4.218 4.350 0.009 0.000 0.267 73 T C 1.461 176.167 174.700 0.009 0.000 1.039 73 T CA 1.615 63.700 62.100 -0.024 0.000 1.142 73 T CB -0.224 68.613 68.868 -0.051 0.000 0.866 73 T HN 0.386 nan 8.240 nan 0.000 0.444 74 H N 0.367 119.438 119.070 0.000 0.000 2.462 74 H HA 0.154 4.715 4.556 0.009 0.000 0.292 74 H C 2.349 177.723 175.328 0.076 0.000 1.049 74 H CA 1.014 57.128 56.048 0.110 0.000 1.334 74 H CB -0.078 29.817 29.762 0.222 0.000 1.404 74 H HN 0.199 nan 8.280 nan 0.000 0.544 75 R N 0.539 121.114 120.500 0.125 0.000 2.073 75 R HA -0.120 4.225 4.340 0.009 0.000 0.234 75 R C 1.727 178.045 176.300 0.031 0.000 1.134 75 R CA 1.538 57.682 56.100 0.074 0.000 0.952 75 R CB -0.377 29.942 30.300 0.033 0.000 0.850 75 R HN 0.166 nan 8.270 nan 0.000 0.433 76 V N 1.725 121.638 119.914 -0.003 0.000 2.343 76 V HA -0.230 3.895 4.120 0.009 0.000 0.247 76 V C 1.728 177.777 176.094 -0.076 0.000 1.051 76 V CA 2.092 64.368 62.300 -0.040 0.000 1.036 76 V CB -0.551 31.242 31.823 -0.051 0.000 0.654 76 V HN 0.388 nan 8.190 nan 0.000 0.451 77 D N 0.244 120.602 120.400 -0.070 0.000 2.133 77 D HA -0.178 4.467 4.640 0.009 0.000 0.195 77 D C 2.109 178.319 176.300 -0.149 0.000 0.997 77 D CA 1.312 55.235 54.000 -0.128 0.000 0.840 77 D CB -0.369 40.400 40.800 -0.051 0.000 0.947 77 D HN 0.343 nan 8.370 nan 0.000 0.452 78 L N 0.460 121.665 121.223 -0.030 0.000 2.081 78 L HA -0.139 4.207 4.340 0.009 0.000 0.212 78 L C 2.567 179.399 176.870 -0.064 0.000 1.080 78 L CA 1.593 56.434 54.840 0.001 0.000 0.754 78 L CB -0.655 41.469 42.059 0.108 0.000 0.893 78 L HN 0.101 nan 8.230 nan 0.000 0.433 79 G N -1.226 107.530 108.800 -0.075 0.000 2.404 79 G HA2 -0.222 3.743 3.960 0.009 0.000 0.215 79 G HA3 -0.222 3.743 3.960 0.009 0.000 0.215 79 G C 1.577 176.363 174.900 -0.190 0.000 1.174 79 G CA 1.195 46.239 45.100 -0.095 0.000 0.780 79 G HN 0.296 nan 8.290 nan 0.000 0.537 80 T N 1.355 115.736 114.554 -0.288 0.000 2.746 80 T HA -0.035 4.321 4.350 0.009 0.000 0.267 80 T C 2.414 176.677 174.700 -0.729 0.000 1.039 80 T CA 0.917 62.709 62.100 -0.513 0.000 1.142 80 T CB -0.178 68.345 68.868 -0.574 0.000 0.866 80 T HN 0.129 nan 8.240 nan 0.000 0.444 81 L N 0.683 121.549 121.223 -0.595 0.000 2.156 81 L HA 0.030 4.375 4.340 0.009 0.000 0.208 81 L C 2.772 179.511 176.870 -0.219 0.000 1.095 81 L CA 0.987 55.489 54.840 -0.563 0.000 0.770 81 L CB -0.444 41.012 42.059 -1.004 0.000 0.914 81 L HN 0.206 nan 8.230 nan 0.000 0.439 82 R N 0.485 120.877 120.500 -0.180 0.000 2.120 82 R HA -0.118 4.227 4.340 0.009 0.000 0.234 82 R C 2.141 178.429 176.300 -0.019 0.000 1.123 82 R CA 1.534 57.599 56.100 -0.059 0.000 0.975 82 R CB -0.600 29.669 30.300 -0.051 0.000 0.866 82 R HN 0.272 nan 8.270 nan 0.000 0.446 83 G N 0.016 108.759 108.800 -0.095 0.000 2.404 83 G HA2 -0.237 3.729 3.960 0.009 0.000 0.215 83 G HA3 -0.237 3.729 3.960 0.009 0.000 0.215 83 G C 0.860 175.787 174.900 0.045 0.000 1.174 83 G CA 0.437 45.509 45.100 -0.046 0.000 0.780 83 G HN 0.282 nan 8.290 nan 0.000 0.537 84 Y N -0.230 119.989 120.300 -0.134 0.000 2.224 84 Y HA -0.013 4.542 4.550 0.009 0.000 0.289 84 Y C 2.029 177.744 175.900 -0.309 0.000 1.146 84 Y CA 0.087 58.028 58.100 -0.265 0.000 1.182 84 Y CB -0.664 37.541 38.460 -0.426 0.000 0.983 84 Y HN 0.312 nan 8.280 nan 0.000 0.524 85 Y N -0.315 120.066 120.300 0.134 0.000 2.485 85 Y HA 0.155 4.711 4.550 0.009 0.000 0.260 85 Y C 0.978 176.920 175.900 0.070 0.000 1.173 85 Y CA -0.277 57.889 58.100 0.110 0.000 1.252 85 Y CB -0.424 38.126 38.460 0.150 0.000 1.123 85 Y HN 0.163 nan 8.280 nan 0.000 0.524 86 N N 1.694 120.486 118.700 0.154 0.000 2.725 86 N HA -0.241 4.504 4.740 0.009 0.000 0.251 86 N C -0.800 174.772 175.510 0.104 0.000 1.031 86 N CA 0.065 53.176 53.050 0.101 0.000 0.720 86 N CB -0.539 37.996 38.487 0.081 0.000 0.930 86 N HN 0.526 nan 8.380 nan 0.000 0.543 87 Q N 0.360 120.220 119.800 0.100 0.000 2.226 87 Q HA 0.433 4.778 4.340 0.009 0.000 0.256 87 Q C 0.406 176.453 176.000 0.079 0.000 0.962 87 Q CA -0.566 55.290 55.803 0.089 0.000 0.887 87 Q CB 1.617 30.374 28.738 0.032 0.000 1.282 87 Q HN 0.441 nan 8.270 nan 0.000 0.449 88 S N 0.072 115.833 115.700 0.102 0.000 2.686 88 S HA 0.164 4.640 4.470 0.009 0.000 0.270 88 S C 0.592 175.257 174.600 0.108 0.000 1.194 88 S CA -0.603 57.649 58.200 0.087 0.000 0.990 88 S CB 0.876 64.123 63.200 0.077 0.000 1.029 88 S HN 0.691 nan 8.310 nan 0.000 0.560 89 E N -0.034 120.215 120.200 0.082 0.000 2.511 89 E HA 0.034 4.389 4.350 0.009 0.000 0.196 89 E C 1.891 178.537 176.600 0.077 0.000 1.066 89 E CA 0.478 56.927 56.400 0.081 0.000 0.871 89 E CB -0.304 29.428 29.700 0.054 0.000 0.863 89 E HN 0.729 nan 8.360 nan 0.000 0.520 90 A N 1.023 123.887 122.820 0.073 0.000 2.015 90 A HA 0.046 4.372 4.320 0.009 0.000 0.219 90 A C 1.252 178.852 177.584 0.026 0.000 1.163 90 A CA 1.191 53.255 52.037 0.046 0.000 0.646 90 A CB 0.031 19.055 19.000 0.039 0.000 0.806 90 A HN 0.220 nan 8.150 nan 0.000 0.448 91 G N -1.619 107.202 108.800 0.035 0.000 2.569 91 G HA2 0.464 4.429 3.960 0.009 0.000 0.300 91 G HA3 0.464 4.429 3.960 0.009 0.000 0.300 91 G C -0.576 174.243 174.900 -0.136 0.000 1.269 91 G CA 0.246 45.304 45.100 -0.071 0.000 0.959 91 G HN 0.238 nan 8.290 nan 0.000 0.478 92 S N -0.576 114.983 115.700 -0.235 0.000 2.585 92 S HA 0.614 5.089 4.470 0.009 0.000 0.277 92 S C -0.506 173.834 174.600 -0.432 0.000 1.241 92 S CA -0.644 57.453 58.200 -0.173 0.000 1.041 92 S CB 0.431 63.570 63.200 -0.103 0.000 0.987 92 S HN 0.550 nan 8.310 nan 0.000 0.512 93 H N 1.070 120.152 119.070 0.019 0.000 2.946 93 H HA 0.457 5.018 4.556 0.009 0.000 0.365 93 H C -0.867 174.480 175.328 0.032 0.000 1.197 93 H CA -0.614 55.422 56.048 -0.019 0.000 1.131 93 H CB 1.938 31.735 29.762 0.058 0.000 1.849 93 H HN 0.548 nan 8.280 nan 0.000 0.555 94 T N 2.032 116.645 114.554 0.100 0.000 2.841 94 T HA 0.361 4.716 4.350 0.009 0.000 0.285 94 T C -0.052 174.766 174.700 0.197 0.000 0.991 94 T CA -0.787 61.375 62.100 0.104 0.000 0.966 94 T CB 1.300 70.175 68.868 0.013 0.000 0.962 94 T HN 0.452 nan 8.240 nan 0.000 0.438 95 V N 1.837 121.886 119.914 0.224 0.000 2.581 95 V HA 0.773 4.898 4.120 0.009 0.000 0.303 95 V C -0.864 175.266 176.094 0.059 0.000 1.041 95 V CA -0.842 61.554 62.300 0.160 0.000 0.907 95 V CB 1.672 33.601 31.823 0.178 0.000 0.994 95 V HN 0.867 nan 8.190 nan 0.000 0.442 96 Q N 2.859 122.607 119.800 -0.088 0.000 2.372 96 Q HA 0.664 5.010 4.340 0.009 0.000 0.273 96 Q C -1.002 174.933 176.000 -0.110 0.000 1.078 96 Q CA -0.716 55.078 55.803 -0.014 0.000 0.806 96 Q CB 3.320 32.085 28.738 0.044 0.000 1.332 96 Q HN 0.859 nan 8.270 nan 0.000 0.435 97 R N 2.614 123.189 120.500 0.125 0.000 2.673 97 R HA 0.686 5.031 4.340 0.009 0.000 0.281 97 R C -1.618 174.844 176.300 0.270 0.000 0.991 97 R CA -0.492 55.749 56.100 0.234 0.000 0.896 97 R CB 1.464 32.060 30.300 0.492 0.000 1.201 97 R HN 0.803 nan 8.270 nan 0.000 0.457 98 M N 2.667 122.365 119.600 0.162 0.000 2.378 98 M HA 0.517 5.003 4.480 0.009 0.000 0.289 98 M C -1.801 174.599 176.300 0.167 0.000 1.136 98 M CA -0.944 54.351 55.300 -0.009 0.000 0.917 98 M CB 2.180 34.695 32.600 -0.143 0.000 1.669 98 M HN 0.581 nan 8.290 nan 0.000 0.461 99 Y N -0.147 120.291 120.300 0.229 0.000 2.655 99 Y HA 1.028 5.583 4.550 0.009 0.000 0.336 99 Y C -0.400 175.705 175.900 0.342 0.000 1.154 99 Y CA -0.448 57.872 58.100 0.365 0.000 1.055 99 Y CB 1.144 39.883 38.460 0.465 0.000 1.295 99 Y HN 1.211 nan 8.280 nan 0.000 0.465 100 G N -0.792 108.234 108.800 0.376 0.000 2.345 100 G HA2 0.465 4.430 3.960 0.009 0.000 0.285 100 G HA3 0.465 4.430 3.960 0.009 0.000 0.285 100 G C -1.686 172.908 174.900 -0.510 0.000 1.297 100 G CA -0.430 44.764 45.100 0.158 0.000 0.875 100 G HN 1.674 nan 8.290 nan 0.000 0.506 101 c N -0.913 117.557 118.600 -0.216 0.000 2.888 101 c HA 0.876 5.451 4.570 0.009 0.000 0.308 101 c C -1.335 172.768 174.090 0.023 0.000 1.213 101 c CA -1.231 54.995 56.329 -0.171 0.000 1.461 101 c CB 1.579 44.129 42.510 0.067 0.000 1.934 101 c HN 0.727 nan 8.230 nan 0.000 0.474 102 D N 1.133 121.538 120.400 0.009 0.000 2.248 102 D HA 0.689 5.334 4.640 0.009 0.000 0.246 102 D C -0.070 176.216 176.300 -0.024 0.000 1.027 102 D CA -0.093 53.942 54.000 0.059 0.000 0.853 102 D CB 2.110 42.960 40.800 0.085 0.000 1.243 102 D HN 0.917 nan 8.370 nan 0.000 0.462 103 V N -1.370 118.576 119.914 0.052 0.000 3.001 103 V HA 0.978 5.103 4.120 0.009 0.000 0.314 103 V C 0.541 176.698 176.094 0.104 0.000 1.099 103 V CA -0.796 61.555 62.300 0.084 0.000 0.989 103 V CB 1.560 33.472 31.823 0.149 0.000 1.040 103 V HN 0.493 nan 8.190 nan 0.000 0.434 104 G N 0.688 109.560 108.800 0.120 0.000 2.510 104 G HA2 0.403 4.368 3.960 0.009 0.000 0.280 104 G HA3 0.403 4.368 3.960 0.009 0.000 0.280 104 G C 0.798 175.816 174.900 0.196 0.000 1.386 104 G CA 0.136 45.297 45.100 0.101 0.000 1.047 104 G HN 0.948 nan 8.290 nan 0.000 0.527 105 S N 0.389 116.162 115.700 0.121 0.000 2.420 105 S HA -0.140 4.335 4.470 0.009 0.000 0.237 105 S C 1.606 176.270 174.600 0.107 0.000 1.023 105 S CA 1.830 60.108 58.200 0.129 0.000 0.991 105 S CB -0.208 63.016 63.200 0.039 0.000 0.792 105 S HN 0.726 nan 8.310 nan 0.000 0.488 106 D N -1.612 118.843 120.400 0.092 0.000 2.340 106 D HA 0.001 4.647 4.640 0.009 0.000 0.217 106 D C -0.226 176.129 176.300 0.092 0.000 1.081 106 D CA -0.237 53.756 54.000 -0.012 0.000 0.842 106 D CB -0.482 40.318 40.800 -0.000 0.000 0.934 106 D HN 0.348 nan 8.370 nan 0.000 0.511 107 W N 1.263 122.602 121.300 0.064 0.000 4.141 107 W HA -0.246 4.419 4.660 0.009 0.000 0.336 107 W C -0.375 176.183 176.519 0.066 0.000 1.258 107 W CA -0.646 56.741 57.345 0.071 0.000 0.747 107 W CB -2.700 26.787 29.460 0.045 0.000 2.338 107 W HN 0.108 nan 8.180 nan 0.000 1.410 108 R N 0.284 120.937 120.500 0.255 0.000 2.428 108 R HA 0.412 4.757 4.340 0.009 0.000 0.294 108 R C 0.283 176.708 176.300 0.209 0.000 1.000 108 R CA -1.242 54.979 56.100 0.202 0.000 0.960 108 R CB 0.682 31.068 30.300 0.142 0.000 1.076 108 R HN -0.141 nan 8.270 nan 0.000 0.475 109 F N 2.445 122.433 119.950 0.064 0.000 2.623 109 F HA -0.191 4.341 4.527 0.010 0.000 0.386 109 F C 0.406 176.235 175.800 0.049 0.000 1.068 109 F CA 0.414 58.441 58.000 0.044 0.000 1.265 109 F CB 0.444 39.455 39.000 0.018 0.000 1.026 109 F HN 0.382 nan 8.300 nan 0.000 0.568 110 L N 5.115 125.978 121.223 -0.601 0.000 2.546 110 L HA 0.344 4.690 4.340 0.009 0.000 0.182 110 L C 0.146 176.498 176.870 -0.862 0.000 1.167 110 L CA 0.941 55.499 54.840 -0.470 0.000 0.845 110 L CB -0.504 41.414 42.059 -0.235 0.000 1.134 110 L HN 0.726 nan 8.230 nan 0.000 0.500 111 R N -1.962 117.952 120.500 -0.977 0.000 2.734 111 R HA 0.709 5.055 4.340 0.009 0.000 0.271 111 R C -0.569 175.486 176.300 -0.407 0.000 1.021 111 R CA -0.459 55.242 56.100 -0.665 0.000 0.893 111 R CB 0.594 30.815 30.300 -0.133 0.000 1.244 111 R HN 0.057 nan 8.270 nan 0.000 0.464 112 G N -0.101 108.704 108.800 0.009 0.000 2.569 112 G HA2 0.728 4.693 3.960 0.009 0.000 0.300 112 G HA3 0.728 4.693 3.960 0.009 0.000 0.300 112 G C -1.633 173.274 174.900 0.013 0.000 1.269 112 G CA -0.947 44.135 45.100 -0.029 0.000 0.959 112 G HN 0.558 nan 8.290 nan 0.000 0.478 113 Y N -1.087 119.360 120.300 0.245 0.000 2.571 113 Y HA 0.756 5.312 4.550 0.010 0.000 0.341 113 Y C -0.875 175.256 175.900 0.385 0.000 1.076 113 Y CA -1.512 56.739 58.100 0.251 0.000 1.029 113 Y CB 2.021 40.593 38.460 0.187 0.000 1.308 113 Y HN 0.718 nan 8.280 nan 0.000 0.461 114 H N 1.918 121.261 119.070 0.456 0.000 3.240 114 H HA 0.428 4.989 4.556 0.009 0.000 0.329 114 H C -2.050 173.598 175.328 0.534 0.000 1.024 114 H CA -0.456 55.898 56.048 0.509 0.000 1.487 114 H CB 1.641 31.649 29.762 0.410 0.000 1.909 114 H HN 1.028 nan 8.280 nan 0.000 0.465 115 Q N 3.675 123.597 119.800 0.202 0.000 2.397 115 Q HA 0.367 4.712 4.340 0.009 0.000 0.275 115 Q C -1.715 174.474 176.000 0.316 0.000 1.090 115 Q CA -1.029 54.968 55.803 0.323 0.000 0.809 115 Q CB 3.464 32.366 28.738 0.274 0.000 1.362 115 Q HN 0.512 nan 8.270 nan 0.000 0.431 116 Y N 0.185 120.669 120.300 0.306 0.000 2.477 116 Y HA 0.743 5.299 4.550 0.009 0.000 0.347 116 Y C -1.613 174.489 175.900 0.336 0.000 0.981 116 Y CA -0.666 57.633 58.100 0.332 0.000 1.033 116 Y CB 1.893 40.609 38.460 0.427 0.000 1.245 116 Y HN 0.740 nan 8.280 nan 0.000 0.455 117 A N 4.285 127.269 122.820 0.272 0.000 2.414 117 A HA 0.654 4.979 4.320 0.009 0.000 0.306 117 A C -2.572 175.181 177.584 0.282 0.000 1.054 117 A CA -0.573 51.651 52.037 0.311 0.000 0.724 117 A CB 1.113 20.221 19.000 0.180 0.000 1.267 117 A HN 0.657 nan 8.150 nan 0.000 0.418 118 Y N 1.369 121.770 120.300 0.170 0.000 2.350 118 Y HA 0.440 4.996 4.550 0.010 0.000 0.338 118 Y C -0.217 175.708 175.900 0.042 0.000 0.961 118 Y CA -1.068 57.070 58.100 0.063 0.000 1.100 118 Y CB 1.148 39.602 38.460 -0.010 0.000 1.179 118 Y HN 0.889 nan 8.280 nan 0.000 0.454 119 D N 4.528 124.729 120.400 -0.332 0.000 2.708 119 D HA -0.179 4.466 4.640 0.009 0.000 0.236 119 D C 1.134 177.358 176.300 -0.126 0.000 1.146 119 D CA 1.943 55.751 54.000 -0.320 0.000 0.662 119 D CB -1.143 39.344 40.800 -0.521 0.000 1.059 119 D HN 1.265 nan 8.370 nan 0.000 0.428 120 G N -0.610 108.168 108.800 -0.037 0.000 2.159 120 G HA2 -0.360 3.605 3.960 0.009 0.000 0.256 120 G HA3 -0.360 3.605 3.960 0.009 0.000 0.256 120 G C 0.309 175.229 174.900 0.034 0.000 0.977 120 G CA 0.754 45.853 45.100 -0.001 0.000 0.652 120 G HN 0.598 nan 8.290 nan 0.000 0.531 121 K N 0.438 120.879 120.400 0.067 0.000 2.316 121 K HA 0.457 4.782 4.320 0.009 0.000 0.251 121 K C -0.755 175.959 176.600 0.190 0.000 0.934 121 K CA -0.977 55.373 56.287 0.106 0.000 0.802 121 K CB 1.002 33.556 32.500 0.091 0.000 1.171 121 K HN -0.006 nan 8.250 nan 0.000 0.426 122 D N 2.439 122.947 120.400 0.181 0.000 2.583 122 D HA -0.100 4.546 4.640 0.009 0.000 0.232 122 D C -0.068 176.420 176.300 0.313 0.000 1.128 122 D CA 0.790 54.929 54.000 0.231 0.000 0.859 122 D CB 0.397 41.298 40.800 0.169 0.000 1.169 122 D HN 0.463 nan 8.370 nan 0.000 0.481 123 Y N 2.734 123.181 120.300 0.246 0.000 2.808 123 Y HA 0.395 4.950 4.550 0.008 0.000 0.244 123 Y C 0.127 176.113 175.900 0.143 0.000 1.033 123 Y CA 0.024 58.262 58.100 0.232 0.000 1.415 123 Y CB 0.598 39.271 38.460 0.355 0.000 1.420 123 Y HN 0.426 nan 8.280 nan 0.000 0.484 124 I N 0.822 121.534 120.570 0.236 0.000 2.802 124 I HA 0.677 4.853 4.170 0.009 0.000 0.298 124 I C -1.833 174.542 176.117 0.430 0.000 1.176 124 I CA -1.008 60.364 61.300 0.120 0.000 1.025 124 I CB 2.050 39.911 38.000 -0.231 0.000 1.243 124 I HN 0.208 nan 8.210 nan 0.000 0.424 125 A N 6.167 129.286 122.820 0.498 0.000 2.486 125 A HA 0.644 4.970 4.320 0.009 0.000 0.300 125 A C -1.690 176.257 177.584 0.606 0.000 1.048 125 A CA -0.545 51.836 52.037 0.572 0.000 0.696 125 A CB 1.638 20.855 19.000 0.362 0.000 1.278 125 A HN 0.627 nan 8.150 nan 0.000 0.405 126 L N 1.749 123.260 121.223 0.480 0.000 2.455 126 L HA 0.267 4.613 4.340 0.009 0.000 0.272 126 L C 0.572 177.458 176.870 0.027 0.000 1.174 126 L CA 0.637 55.446 54.840 -0.051 0.000 0.869 126 L CB 0.078 42.059 42.059 -0.130 0.000 1.130 126 L HN 0.712 nan 8.230 nan 0.000 0.474 127 K N 3.155 123.507 120.400 -0.079 0.000 2.120 127 K HA 0.041 4.366 4.320 0.009 0.000 0.245 127 K C 0.943 177.550 176.600 0.011 0.000 1.024 127 K CA -0.060 56.227 56.287 0.001 0.000 0.906 127 K CB 0.601 33.090 32.500 -0.017 0.000 1.051 127 K HN 0.748 nan 8.250 nan 0.000 0.491 128 E N 1.288 121.515 120.200 0.045 0.000 2.204 128 E HA -0.223 4.133 4.350 0.009 0.000 0.195 128 E C 0.852 177.485 176.600 0.055 0.000 0.990 128 E CA 1.702 58.141 56.400 0.065 0.000 0.821 128 E CB 0.052 29.789 29.700 0.062 0.000 0.750 128 E HN 0.604 nan 8.360 nan 0.000 0.477 129 D N 1.109 121.522 120.400 0.021 0.000 2.348 129 D HA -0.185 4.461 4.640 0.009 0.000 0.216 129 D C 1.268 177.560 176.300 -0.012 0.000 0.970 129 D CA 0.597 54.604 54.000 0.013 0.000 0.889 129 D CB -0.422 40.377 40.800 -0.002 0.000 0.912 129 D HN 0.475 nan 8.370 nan 0.000 0.524 130 L N -1.510 119.685 121.223 -0.047 0.000 4.232 130 L HA -0.280 4.065 4.340 0.009 0.000 0.415 130 L C 1.045 177.809 176.870 -0.177 0.000 1.168 130 L CA 0.622 55.398 54.840 -0.106 0.000 0.966 130 L CB -1.602 40.438 42.059 -0.032 0.000 2.052 130 L HN 0.203 nan 8.230 nan 0.000 0.887 131 R N -0.904 119.485 120.500 -0.185 0.000 2.487 131 R HA 0.257 4.602 4.340 0.009 0.000 0.272 131 R C 0.488 176.656 176.300 -0.219 0.000 0.928 131 R CA 0.805 56.811 56.100 -0.158 0.000 1.077 131 R CB 1.202 31.461 30.300 -0.069 0.000 1.265 131 R HN 0.478 nan 8.270 nan 0.000 0.537 132 S N -1.035 114.456 115.700 -0.348 0.000 2.625 132 S HA 0.531 5.007 4.470 0.009 0.000 0.271 132 S C -1.543 172.793 174.600 -0.440 0.000 1.161 132 S CA -1.014 57.020 58.200 -0.277 0.000 0.820 132 S CB 1.302 64.465 63.200 -0.062 0.000 1.137 132 S HN 0.203 nan 8.310 nan 0.000 0.470 133 W N 0.364 121.707 121.300 0.072 0.000 2.666 133 W HA 0.605 5.270 4.660 0.008 0.000 0.334 133 W C -0.484 176.061 176.519 0.044 0.000 1.051 133 W CA -0.537 56.855 57.345 0.080 0.000 1.224 133 W CB 2.238 31.739 29.460 0.067 0.000 1.405 133 W HN 0.567 nan 8.180 nan 0.000 0.513 134 T N 2.861 117.604 114.554 0.314 0.000 2.770 134 T HA 0.598 4.954 4.350 0.009 0.000 0.297 134 T C -0.234 174.543 174.700 0.128 0.000 0.997 134 T CA -0.363 61.843 62.100 0.177 0.000 0.949 134 T CB 0.475 69.431 68.868 0.146 0.000 0.941 134 T HN 0.460 nan 8.240 nan 0.000 0.457 135 A N 2.247 125.078 122.820 0.018 0.000 2.304 135 A HA 0.760 5.086 4.320 0.009 0.000 0.323 135 A C 1.141 178.662 177.584 -0.105 0.000 1.195 135 A CA -0.709 51.249 52.037 -0.131 0.000 0.826 135 A CB 0.753 19.601 19.000 -0.254 0.000 1.184 135 A HN 0.901 nan 8.150 nan 0.000 0.496 136 A N 1.943 124.692 122.820 -0.118 0.000 2.178 136 A HA 0.412 4.738 4.320 0.009 0.000 0.211 136 A C 0.511 178.084 177.584 -0.017 0.000 1.157 136 A CA 1.383 53.406 52.037 -0.024 0.000 0.780 136 A CB -0.278 18.748 19.000 0.043 0.000 0.828 136 A HN 0.955 nan 8.150 nan 0.000 0.476 137 D N -4.277 116.078 120.400 -0.074 0.000 2.768 137 D HA 0.239 4.884 4.640 0.009 0.000 0.327 137 D C 0.508 176.734 176.300 -0.123 0.000 1.302 137 D CA -0.645 53.334 54.000 -0.034 0.000 0.897 137 D CB -0.216 40.639 40.800 0.092 0.000 1.420 137 D HN -0.193 nan 8.370 nan 0.000 0.494 138 M N 0.055 119.595 119.600 -0.100 0.000 2.175 138 M HA 0.061 4.546 4.480 0.009 0.000 0.264 138 M C 2.043 178.163 176.300 -0.301 0.000 1.063 138 M CA 1.959 57.157 55.300 -0.170 0.000 1.119 138 M CB -1.475 31.054 32.600 -0.118 0.000 1.377 138 M HN 0.690 nan 8.290 nan 0.000 0.415 139 A N 0.206 122.825 122.820 -0.336 0.000 1.933 139 A HA 0.052 4.377 4.320 0.009 0.000 0.218 139 A C 2.383 179.650 177.584 -0.528 0.000 1.175 139 A CA 1.877 53.601 52.037 -0.522 0.000 0.628 139 A CB -0.751 17.848 19.000 -0.668 0.000 0.814 139 A HN 0.479 nan 8.150 nan 0.000 0.444 140 A N -1.295 121.174 122.820 -0.585 0.000 2.066 140 A HA -0.084 4.241 4.320 0.009 0.000 0.218 140 A C 2.035 179.185 177.584 -0.723 0.000 1.157 140 A CA 1.227 52.665 52.037 -0.998 0.000 0.670 140 A CB -0.342 17.919 19.000 -1.231 0.000 0.804 140 A HN 0.485 nan 8.150 nan 0.000 0.453 141 Q N -0.193 119.266 119.800 -0.568 0.000 2.135 141 Q HA -0.148 4.197 4.340 0.009 0.000 0.204 141 Q C 2.131 177.536 176.000 -0.991 0.000 0.981 141 Q CA 2.077 57.495 55.803 -0.641 0.000 0.856 141 Q CB -0.975 27.510 28.738 -0.420 0.000 0.902 141 Q HN 0.673 nan 8.270 nan 0.000 0.425 142 T N 0.874 114.970 114.554 -0.764 0.000 2.684 142 T HA -0.144 4.211 4.350 0.009 0.000 0.267 142 T C 1.936 176.278 174.700 -0.598 0.000 1.036 142 T CA 1.971 63.676 62.100 -0.658 0.000 1.148 142 T CB -0.465 67.934 68.868 -0.781 0.000 0.863 142 T HN 0.354 nan 8.240 nan 0.000 0.436 143 T N 1.638 115.810 114.554 -0.636 0.000 2.720 143 T HA -0.140 4.215 4.350 0.009 0.000 0.268 143 T C 1.948 176.111 174.700 -0.894 0.000 1.037 143 T CA 1.512 63.147 62.100 -0.775 0.000 1.144 143 T CB -0.249 68.101 68.868 -0.864 0.000 0.864 143 T HN 0.436 nan 8.240 nan 0.000 0.444 144 K N 0.201 120.117 120.400 -0.805 0.000 2.063 144 K HA -0.196 4.129 4.320 0.009 0.000 0.208 144 K C 2.078 178.480 176.600 -0.330 0.000 1.048 144 K CA 1.689 57.605 56.287 -0.618 0.000 0.928 144 K CB -0.202 32.026 32.500 -0.452 0.000 0.713 144 K HN 0.612 nan 8.250 nan 0.000 0.442 145 H N -0.374 118.557 119.070 -0.232 0.000 2.357 145 H HA -0.034 4.527 4.556 0.009 0.000 0.301 145 H C 1.989 177.257 175.328 -0.101 0.000 1.082 145 H CA 1.303 57.270 56.048 -0.135 0.000 1.342 145 H CB 0.202 29.883 29.762 -0.134 0.000 1.389 145 H HN 0.162 nan 8.280 nan 0.000 0.511 146 K N 0.024 120.409 120.400 -0.025 0.000 2.057 146 K HA -0.145 4.180 4.320 0.009 0.000 0.206 146 K C 1.607 178.293 176.600 0.143 0.000 1.050 146 K CA 1.043 57.347 56.287 0.028 0.000 0.935 146 K CB 0.029 32.520 32.500 -0.015 0.000 0.715 146 K HN 0.308 nan 8.250 nan 0.000 0.439 147 W N 1.884 123.043 121.300 -0.234 0.000 2.467 147 W HA -0.019 4.646 4.660 0.009 0.000 0.275 147 W C 1.671 178.118 176.519 -0.120 0.000 1.239 147 W CA 0.426 57.614 57.345 -0.263 0.000 1.266 147 W CB -0.484 28.606 29.460 -0.616 0.000 1.112 147 W HN 0.191 nan 8.180 nan 0.000 0.576 148 E N -0.065 120.204 120.200 0.115 0.000 2.047 148 E HA -0.122 4.234 4.350 0.009 0.000 0.191 148 E C 2.325 178.852 176.600 -0.121 0.000 0.987 148 E CA 1.412 57.853 56.400 0.067 0.000 0.799 148 E CB -0.427 29.329 29.700 0.094 0.000 0.752 148 E HN 0.096 nan 8.360 nan 0.000 0.449 149 A N 1.057 123.850 122.820 -0.045 0.000 2.019 149 A HA -0.027 4.299 4.320 0.009 0.000 0.219 149 A C 2.159 179.741 177.584 -0.004 0.000 1.164 149 A CA 1.494 53.498 52.037 -0.054 0.000 0.644 149 A CB -0.245 18.763 19.000 0.012 0.000 0.805 149 A HN 0.257 nan 8.150 nan 0.000 0.449 150 A N -2.138 120.701 122.820 0.031 0.000 2.308 150 A HA 0.278 4.604 4.320 0.009 0.000 0.217 150 A C 0.584 178.267 177.584 0.164 0.000 1.216 150 A CA 0.291 52.389 52.037 0.103 0.000 0.864 150 A CB -0.526 18.505 19.000 0.051 0.000 0.902 150 A HN 0.610 nan 8.150 nan 0.000 0.499 151 H N -1.412 117.691 119.070 0.056 0.000 2.770 151 H HA -0.144 4.417 4.556 0.009 0.000 0.309 151 H C 1.129 176.476 175.328 0.031 0.000 1.206 151 H CA 0.491 56.573 56.048 0.058 0.000 1.147 151 H CB -1.948 27.829 29.762 0.024 0.000 1.422 151 H HN 0.309 nan 8.280 nan 0.000 0.420 152 V N 0.006 119.975 119.914 0.092 0.000 2.407 152 V HA -0.274 3.852 4.120 0.009 0.000 0.248 152 V C 2.655 178.799 176.094 0.084 0.000 1.055 152 V CA 2.093 64.377 62.300 -0.028 0.000 1.049 152 V CB -0.579 31.065 31.823 -0.299 0.000 0.662 152 V HN 0.712 nan 8.190 nan 0.000 0.455 153 A N -0.073 122.892 122.820 0.241 0.000 1.933 153 A HA -0.247 4.078 4.320 0.009 0.000 0.218 153 A C 2.110 179.676 177.584 -0.030 0.000 1.175 153 A CA 1.958 54.005 52.037 0.017 0.000 0.628 153 A CB -0.457 18.453 19.000 -0.149 0.000 0.814 153 A HN 0.575 nan 8.150 nan 0.000 0.444 154 E N -0.181 120.037 120.200 0.029 0.000 2.110 154 E HA -0.191 4.165 4.350 0.009 0.000 0.193 154 E C 2.221 178.812 176.600 -0.015 0.000 0.988 154 E CA 1.542 57.949 56.400 0.013 0.000 0.804 154 E CB -0.195 29.539 29.700 0.056 0.000 0.745 154 E HN 0.772 nan 8.360 nan 0.000 0.458 155 Q N -0.377 119.408 119.800 -0.025 0.000 2.049 155 Q HA -0.101 4.244 4.340 0.009 0.000 0.198 155 Q C 1.882 177.849 176.000 -0.055 0.000 0.971 155 Q CA 0.709 56.480 55.803 -0.052 0.000 0.833 155 Q CB -0.025 28.658 28.738 -0.092 0.000 0.896 155 Q HN 0.168 nan 8.270 nan 0.000 0.434 156 L N 0.860 122.031 121.223 -0.087 0.000 2.046 156 L HA -0.173 4.172 4.340 0.009 0.000 0.208 156 L C 2.355 179.223 176.870 -0.004 0.000 1.077 156 L CA 1.735 56.530 54.840 -0.075 0.000 0.747 156 L CB -0.858 41.110 42.059 -0.152 0.000 0.896 156 L HN 0.178 nan 8.230 nan 0.000 0.432 157 R N -0.538 119.935 120.500 -0.044 0.000 2.091 157 R HA -0.196 4.150 4.340 0.009 0.000 0.238 157 R C 2.168 178.426 176.300 -0.070 0.000 1.136 157 R CA 1.575 57.641 56.100 -0.057 0.000 0.959 157 R CB -0.202 30.057 30.300 -0.069 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.437 158 A N 0.147 122.942 122.820 -0.042 0.000 1.908 158 A HA -0.238 4.088 4.320 0.009 0.000 0.218 158 A C 2.022 179.600 177.584 -0.011 0.000 1.181 158 A CA 1.496 53.511 52.037 -0.037 0.000 0.627 158 A CB -0.915 18.075 19.000 -0.016 0.000 0.818 158 A HN 0.653 nan 8.150 nan 0.000 0.445 159 Y N 0.471 120.724 120.300 -0.079 0.000 2.114 159 Y HA -0.151 4.404 4.550 0.009 0.000 0.284 159 Y C 1.967 177.853 175.900 -0.025 0.000 1.143 159 Y CA 1.940 60.007 58.100 -0.055 0.000 1.135 159 Y CB -0.442 37.961 38.460 -0.095 0.000 0.980 159 Y HN 0.198 nan 8.280 nan 0.000 0.499 160 L N 0.048 121.159 121.223 -0.186 0.000 2.046 160 L HA -0.193 4.153 4.340 0.009 0.000 0.208 160 L C 2.182 178.906 176.870 -0.242 0.000 1.077 160 L CA 1.873 56.587 54.840 -0.209 0.000 0.747 160 L CB -0.483 41.586 42.059 0.016 0.000 0.896 160 L HN 0.297 nan 8.230 nan 0.000 0.432 161 E N -0.760 119.231 120.200 -0.349 0.000 2.442 161 E HA 0.004 4.360 4.350 0.009 0.000 0.195 161 E C 1.642 178.022 176.600 -0.367 0.000 1.030 161 E CA 0.492 56.515 56.400 -0.628 0.000 0.869 161 E CB 0.274 29.600 29.700 -0.624 0.000 0.857 161 E HN 0.536 nan 8.360 nan 0.000 0.505 162 G N 0.433 109.092 108.800 -0.236 0.000 2.487 162 G HA2 -0.075 3.890 3.960 0.009 0.000 0.212 162 G HA3 -0.075 3.890 3.960 0.009 0.000 0.212 162 G C 1.367 176.217 174.900 -0.084 0.000 1.988 162 G CA 0.295 45.315 45.100 -0.132 0.000 0.724 162 G HN 0.015 nan 8.290 nan 0.000 0.755 163 T N 0.640 115.167 114.554 -0.045 0.000 2.665 163 T HA -0.256 4.099 4.350 0.009 0.000 0.268 163 T C 2.296 177.025 174.700 0.048 0.000 1.035 163 T CA 1.670 63.833 62.100 0.105 0.000 1.151 163 T CB -0.689 68.292 68.868 0.189 0.000 0.862 163 T HN 0.363 nan 8.240 nan 0.000 0.438 164 c N 1.080 119.448 118.600 -0.386 0.000 2.413 164 c HA -0.087 4.488 4.570 0.009 0.000 0.277 164 c C 2.799 176.890 174.090 0.002 0.000 1.228 164 c CA 0.877 57.046 56.329 -0.267 0.000 1.731 164 c CB -1.241 40.981 42.510 -0.481 0.000 2.042 164 c HN 0.415 nan 8.230 nan 0.000 0.468 165 V N 0.606 120.504 119.914 -0.026 0.000 2.343 165 V HA -0.191 3.934 4.120 0.009 0.000 0.247 165 V C 2.368 178.448 176.094 -0.024 0.000 1.051 165 V CA 2.395 64.709 62.300 0.022 0.000 1.036 165 V CB -0.828 31.025 31.823 0.050 0.000 0.654 165 V HN 0.608 nan 8.190 nan 0.000 0.451 166 E N -1.091 119.089 120.200 -0.035 0.000 2.077 166 E HA -0.238 4.117 4.350 0.009 0.000 0.193 166 E C 2.034 178.455 176.600 -0.300 0.000 0.989 166 E CA 1.781 58.098 56.400 -0.139 0.000 0.800 166 E CB -0.205 29.416 29.700 -0.132 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.452 167 W N 0.489 121.659 121.300 -0.217 0.000 2.476 167 W HA -0.030 4.635 4.660 0.009 0.000 0.281 167 W C 2.077 178.182 176.519 -0.689 0.000 1.230 167 W CA 0.071 57.139 57.345 -0.462 0.000 1.287 167 W CB -0.422 28.858 29.460 -0.300 0.000 1.108 167 W HN 0.113 nan 8.180 nan 0.000 0.567 168 L N 1.254 122.399 121.223 -0.129 0.000 2.042 168 L HA -0.174 4.171 4.340 0.009 0.000 0.210 168 L C 2.284 178.942 176.870 -0.355 0.000 1.076 168 L CA 1.926 56.682 54.840 -0.140 0.000 0.749 168 L CB -0.800 41.233 42.059 -0.044 0.000 0.893 168 L HN -0.057 nan 8.230 nan 0.000 0.432 169 R N -0.823 119.468 120.500 -0.350 0.000 2.081 169 R HA -0.177 4.168 4.340 0.009 0.000 0.235 169 R C 2.460 178.542 176.300 -0.364 0.000 1.131 169 R CA 1.604 57.460 56.100 -0.406 0.000 0.960 169 R CB -0.508 29.715 30.300 -0.129 0.000 0.856 169 R HN 0.418 nan 8.270 nan 0.000 0.436 170 R N 0.267 120.535 120.500 -0.386 0.000 2.083 170 R HA -0.188 4.157 4.340 0.009 0.000 0.237 170 R C 1.889 178.066 176.300 -0.205 0.000 1.137 170 R CA 1.682 57.577 56.100 -0.343 0.000 0.951 170 R CB -0.257 29.712 30.300 -0.551 0.000 0.851 170 R HN 0.197 nan 8.270 nan 0.000 0.434 171 Y N 1.006 121.190 120.300 -0.193 0.000 2.181 171 Y HA -0.160 4.396 4.550 0.009 0.000 0.288 171 Y C 2.259 177.824 175.900 -0.558 0.000 1.146 171 Y CA 0.820 58.751 58.100 -0.281 0.000 1.164 171 Y CB -0.761 37.535 38.460 -0.274 0.000 0.982 171 Y HN 0.058 nan 8.280 nan 0.000 0.515 172 L N -0.281 120.673 121.223 -0.449 0.000 2.079 172 L HA -0.227 4.118 4.340 0.009 0.000 0.210 172 L C 2.254 178.911 176.870 -0.355 0.000 1.081 172 L CA 1.528 55.996 54.840 -0.620 0.000 0.752 172 L CB -0.413 40.957 42.059 -1.149 0.000 0.896 172 L HN 0.260 nan 8.230 nan 0.000 0.433 173 E N -0.362 119.713 120.200 -0.208 0.000 2.051 173 E HA -0.143 4.213 4.350 0.009 0.000 0.189 173 E C 1.902 178.468 176.600 -0.056 0.000 0.979 173 E CA 0.893 57.279 56.400 -0.022 0.000 0.803 173 E CB 0.016 29.734 29.700 0.029 0.000 0.761 173 E HN 0.433 nan 8.360 nan 0.000 0.451 174 N N 0.164 118.825 118.700 -0.063 0.000 2.244 174 N HA -0.071 4.675 4.740 0.009 0.000 0.183 174 N C 1.359 176.843 175.510 -0.044 0.000 1.016 174 N CA 1.182 54.237 53.050 0.009 0.000 0.866 174 N CB -0.160 38.403 38.487 0.127 0.000 0.980 174 N HN 0.128 nan 8.380 nan 0.000 0.430 175 G N 0.905 109.504 108.800 -0.333 0.000 3.702 175 G HA2 0.028 3.993 3.960 0.009 0.000 0.288 175 G HA3 0.028 3.993 3.960 0.009 0.000 0.288 175 G C 1.134 175.757 174.900 -0.462 0.000 1.193 175 G CA -0.296 44.408 45.100 -0.659 0.000 0.952 175 G HN 0.355 nan 8.290 nan 0.000 0.544 176 K N 0.301 120.567 120.400 -0.224 0.000 2.074 176 K HA -0.163 4.162 4.320 0.009 0.000 0.209 176 K C 1.766 178.319 176.600 -0.079 0.000 1.048 176 K CA 1.470 57.685 56.287 -0.120 0.000 0.926 176 K CB -0.153 32.336 32.500 -0.018 0.000 0.713 176 K HN 0.352 nan 8.250 nan 0.000 0.444 177 E N 0.623 120.787 120.200 -0.060 0.000 2.085 177 E HA -0.170 4.185 4.350 0.009 0.000 0.194 177 E C 1.476 178.047 176.600 -0.048 0.000 0.994 177 E CA 1.937 58.322 56.400 -0.026 0.000 0.801 177 E CB 0.029 29.728 29.700 -0.002 0.000 0.743 177 E HN 0.470 nan 8.360 nan 0.000 0.453 178 T N 0.678 115.172 114.554 -0.099 0.000 2.852 178 T HA 0.004 4.359 4.350 0.009 0.000 0.256 178 T C 1.880 176.477 174.700 -0.172 0.000 1.038 178 T CA 0.807 62.830 62.100 -0.129 0.000 1.141 178 T CB -0.035 68.791 68.868 -0.071 0.000 0.869 178 T HN 0.116 nan 8.240 nan 0.000 0.439 179 L N 0.454 121.551 121.223 -0.210 0.000 2.209 179 L HA 0.140 4.485 4.340 0.009 0.000 0.207 179 L C 1.957 178.873 176.870 0.076 0.000 1.094 179 L CA 0.901 55.670 54.840 -0.117 0.000 0.790 179 L CB -0.305 41.529 42.059 -0.375 0.000 0.932 179 L HN 0.191 nan 8.230 nan 0.000 0.447 180 Q N 1.074 120.901 119.800 0.045 0.000 2.217 180 Q HA 0.103 4.449 4.340 0.009 0.000 0.226 180 Q C 0.045 176.159 176.000 0.190 0.000 0.875 180 Q CA -0.202 55.711 55.803 0.183 0.000 0.974 180 Q CB 0.252 29.090 28.738 0.167 0.000 1.079 180 Q HN 0.423 nan 8.270 nan 0.000 0.463 181 R N -0.823 119.792 120.500 0.192 0.000 2.674 181 R HA 0.584 4.929 4.340 0.009 0.000 0.266 181 R C -0.808 175.673 176.300 0.301 0.000 1.016 181 R CA -0.375 55.836 56.100 0.186 0.000 1.062 181 R CB 1.242 31.605 30.300 0.105 0.000 1.142 181 R HN -0.268 nan 8.270 nan 0.000 0.517 182 T N 1.229 115.938 114.554 0.259 0.000 2.881 182 T HA 0.237 4.592 4.350 0.009 0.000 0.291 182 T C -1.579 173.295 174.700 0.290 0.000 0.990 182 T CA -0.761 61.532 62.100 0.321 0.000 0.976 182 T CB 1.393 70.406 68.868 0.242 0.000 0.970 182 T HN 0.492 nan 8.240 nan 0.000 0.438 183 D N 2.619 123.235 120.400 0.359 0.000 2.392 183 D HA 0.520 5.165 4.640 0.009 0.000 0.228 183 D C 0.076 176.502 176.300 0.210 0.000 1.074 183 D CA -0.311 53.841 54.000 0.253 0.000 0.838 183 D CB 1.559 42.505 40.800 0.242 0.000 1.067 183 D HN 0.674 nan 8.370 nan 0.000 0.511 184 A N 4.126 127.032 122.820 0.143 0.000 2.462 184 A HA 0.417 4.742 4.320 0.009 0.000 0.243 184 A C -2.087 175.500 177.584 0.006 0.000 1.076 184 A CA -0.912 51.159 52.037 0.057 0.000 0.773 184 A CB -0.100 18.949 19.000 0.083 0.000 1.010 184 A HN 0.321 nan 8.150 nan 0.000 0.493 185 P HA 0.157 nan 4.420 nan 0.000 0.271 185 P C -0.902 176.433 177.300 0.058 0.000 1.216 185 P CA 0.019 63.128 63.100 0.015 0.000 0.776 185 P CB 0.493 32.079 31.700 -0.191 0.000 0.881 186 K N 1.785 122.261 120.400 0.126 0.000 2.285 186 K HA 0.358 4.684 4.320 0.009 0.000 0.286 186 K C 0.516 177.208 176.600 0.153 0.000 1.072 186 K CA -0.273 56.084 56.287 0.116 0.000 0.913 186 K CB 0.535 33.107 32.500 0.120 0.000 1.067 186 K HN 0.503 nan 8.250 nan 0.000 0.479 187 T N 0.352 114.976 114.554 0.116 0.000 2.912 187 T HA 0.525 4.880 4.350 0.009 0.000 0.288 187 T C -0.507 174.292 174.700 0.165 0.000 1.030 187 T CA -0.916 61.244 62.100 0.100 0.000 1.020 187 T CB 1.480 70.347 68.868 -0.002 0.000 1.056 187 T HN 0.797 nan 8.240 nan 0.000 0.480 188 H N 0.102 119.224 119.070 0.087 0.000 2.950 188 H HA 0.490 5.051 4.556 0.010 0.000 0.307 188 H C -1.937 173.470 175.328 0.131 0.000 1.403 188 H CA -1.275 54.801 56.048 0.048 0.000 1.145 188 H CB 1.047 30.831 29.762 0.036 0.000 1.844 188 H HN 0.671 nan 8.280 nan 0.000 0.515 189 M N 1.677 121.366 119.600 0.148 0.000 2.602 189 M HA 0.426 4.911 4.480 0.009 0.000 0.312 189 M C -0.275 176.342 176.300 0.528 0.000 1.181 189 M CA -0.807 54.635 55.300 0.237 0.000 0.910 189 M CB 2.551 35.119 32.600 -0.053 0.000 1.723 189 M HN 0.803 nan 8.290 nan 0.000 0.459 190 T N -2.584 112.369 114.554 0.666 0.000 2.932 190 T HA 0.522 4.878 4.350 0.009 0.000 0.289 190 T C -1.022 173.999 174.700 0.535 0.000 1.039 190 T CA -0.700 61.755 62.100 0.591 0.000 1.024 190 T CB 1.930 71.119 68.868 0.535 0.000 1.090 190 T HN 0.754 nan 8.240 nan 0.000 0.496 191 H N 1.120 120.224 119.070 0.058 0.000 2.744 191 H HA 0.358 4.921 4.556 0.011 0.000 0.339 191 H C -1.444 173.555 175.328 -0.549 0.000 1.004 191 H CA -0.495 55.409 56.048 -0.240 0.000 1.257 191 H CB 1.182 30.698 29.762 -0.411 0.000 1.552 191 H HN 0.752 nan 8.280 nan 0.000 0.522 192 H N 2.572 121.395 119.070 -0.412 0.000 2.856 192 H HA 0.305 4.866 4.556 0.007 0.000 0.355 192 H C -0.496 174.617 175.328 -0.358 0.000 1.079 192 H CA -0.443 55.454 56.048 -0.252 0.000 1.240 192 H CB 1.994 31.681 29.762 -0.125 0.000 1.701 192 H HN 0.753 nan 8.280 nan 0.000 0.527 193 A N 2.160 124.899 122.820 -0.134 0.000 2.477 193 A HA 0.249 4.575 4.320 0.009 0.000 0.246 193 A C 1.321 178.831 177.584 -0.124 0.000 1.078 193 A CA 0.039 51.985 52.037 -0.151 0.000 0.770 193 A CB 0.066 19.023 19.000 -0.072 0.000 1.011 193 A HN 0.578 nan 8.150 nan 0.000 0.494 194 V N 0.302 120.113 119.914 -0.171 0.000 3.578 194 V HA 0.399 4.524 4.120 0.009 0.000 0.290 194 V C 0.515 176.502 176.094 -0.179 0.000 1.376 194 V CA 0.983 63.192 62.300 -0.151 0.000 1.083 194 V CB -1.697 30.036 31.823 -0.151 0.000 0.911 194 V HN 1.443 nan 8.190 nan 0.000 0.433 195 S N 0.095 115.656 115.700 -0.233 0.000 2.714 195 S HA 0.228 4.703 4.470 0.009 0.000 0.280 195 S C 0.113 174.572 174.600 -0.235 0.000 1.200 195 S CA 0.168 58.206 58.200 -0.271 0.000 0.900 195 S CB 0.830 63.719 63.200 -0.518 0.000 1.235 195 S HN 0.346 nan 8.310 nan 0.000 0.512 196 D N 0.420 120.717 120.400 -0.173 0.000 2.363 196 D HA -0.072 4.573 4.640 0.009 0.000 0.220 196 D C 1.068 177.367 176.300 -0.001 0.000 0.994 196 D CA 1.238 55.213 54.000 -0.042 0.000 0.890 196 D CB -0.615 40.216 40.800 0.052 0.000 0.906 196 D HN 0.852 nan 8.370 nan 0.000 0.530 197 H N -1.857 117.193 119.070 -0.033 0.000 3.398 197 H HA 0.460 5.018 4.556 0.003 0.000 0.260 197 H C -0.268 175.029 175.328 -0.053 0.000 1.189 197 H CA -0.414 55.613 56.048 -0.035 0.000 1.145 197 H CB 0.727 30.473 29.762 -0.027 0.000 1.599 197 H HN 0.028 nan 8.280 nan 0.000 0.615 198 E N 0.782 120.824 120.200 -0.263 0.000 2.393 198 E HA 0.747 5.102 4.350 0.009 0.000 0.273 198 E C -1.376 175.081 176.600 -0.238 0.000 0.918 198 E CA -1.126 55.156 56.400 -0.196 0.000 0.773 198 E CB 3.023 32.609 29.700 -0.189 0.000 1.275 198 E HN 0.354 nan 8.360 nan 0.000 0.451 199 A N 1.043 123.696 122.820 -0.279 0.000 2.449 199 A HA 0.594 4.919 4.320 0.009 0.000 0.302 199 A C -0.777 176.557 177.584 -0.417 0.000 1.048 199 A CA -0.653 51.137 52.037 -0.412 0.000 0.708 199 A CB 1.736 20.364 19.000 -0.620 0.000 1.274 199 A HN 0.425 nan 8.150 nan 0.000 0.410 200 T N 2.843 117.172 114.554 -0.374 0.000 2.780 200 T HA 0.499 4.854 4.350 0.009 0.000 0.294 200 T C -0.185 174.317 174.700 -0.329 0.000 0.949 200 T CA 0.161 62.078 62.100 -0.305 0.000 1.074 200 T CB -0.082 68.676 68.868 -0.184 0.000 0.910 200 T HN 0.407 nan 8.240 nan 0.000 0.501 201 L N 4.042 125.062 121.223 -0.338 0.000 2.287 201 L HA 0.606 4.952 4.340 0.009 0.000 0.287 201 L C 0.346 177.277 176.870 0.103 0.000 1.022 201 L CA -0.800 53.966 54.840 -0.123 0.000 0.814 201 L CB 1.245 43.066 42.059 -0.396 0.000 1.217 201 L HN 0.432 nan 8.230 nan 0.000 0.420 202 R N 2.642 123.358 120.500 0.360 0.000 2.480 202 R HA 0.460 4.805 4.340 0.009 0.000 0.306 202 R C -1.316 175.223 176.300 0.398 0.000 0.958 202 R CA -0.436 55.842 56.100 0.296 0.000 0.861 202 R CB 1.829 32.073 30.300 -0.093 0.000 1.171 202 R HN 0.745 nan 8.270 nan 0.000 0.445 203 c N 6.315 125.122 118.600 0.345 0.000 2.285 203 c HA 0.545 5.120 4.570 0.009 0.000 0.335 203 c C -0.950 173.088 174.090 -0.086 0.000 1.267 203 c CA -0.561 55.794 56.329 0.044 0.000 1.762 203 c CB -0.570 41.749 42.510 -0.319 0.000 2.365 203 c HN 0.882 nan 8.230 nan 0.000 0.527 204 W N 4.151 125.360 121.300 -0.151 0.000 2.606 204 W HA 0.637 5.305 4.660 0.014 0.000 0.332 204 W C -0.094 176.371 176.519 -0.090 0.000 1.052 204 W CA -0.369 56.895 57.345 -0.134 0.000 1.223 204 W CB 1.653 30.801 29.460 -0.520 0.000 1.383 204 W HN 0.910 nan 8.180 nan 0.000 0.524 205 A N 4.162 127.193 122.820 0.352 0.000 2.343 205 A HA 0.898 5.223 4.320 0.009 0.000 0.308 205 A C -1.497 176.428 177.584 0.567 0.000 1.092 205 A CA -0.585 51.639 52.037 0.311 0.000 0.751 205 A CB 0.806 19.845 19.000 0.064 0.000 1.203 205 A HN 0.681 nan 8.150 nan 0.000 0.452 206 L N 0.942 122.446 121.223 0.468 0.000 2.350 206 L HA 0.577 4.922 4.340 0.009 0.000 0.260 206 L C 0.620 177.673 176.870 0.306 0.000 1.015 206 L CA -0.807 54.258 54.840 0.375 0.000 0.821 206 L CB 2.162 44.375 42.059 0.256 0.000 1.370 206 L HN 0.891 nan 8.230 nan 0.000 0.416 207 S N 0.717 116.493 115.700 0.127 0.000 3.672 207 S HA -0.198 4.277 4.470 0.009 0.000 0.319 207 S C -0.338 174.347 174.600 0.142 0.000 1.151 207 S CA 0.966 59.211 58.200 0.075 0.000 0.911 207 S CB -1.700 61.550 63.200 0.084 0.000 0.939 207 S HN 0.562 nan 8.310 nan 0.000 0.524 208 F N -0.799 119.208 119.950 0.095 0.000 2.440 208 F HA 0.876 5.408 4.527 0.008 0.000 0.328 208 F C -0.450 175.547 175.800 0.327 0.000 1.070 208 F CA -1.430 56.606 58.000 0.060 0.000 1.011 208 F CB 0.764 39.612 39.000 -0.254 0.000 1.226 208 F HN 0.068 nan 8.300 nan 0.000 0.491 209 Y N 2.459 123.027 120.300 0.447 0.000 2.480 209 Y HA 0.456 5.011 4.550 0.009 0.000 0.329 209 Y C -2.900 173.326 175.900 0.543 0.000 1.127 209 Y CA -2.283 56.115 58.100 0.497 0.000 1.037 209 Y CB 2.333 40.987 38.460 0.323 0.000 1.320 209 Y HN 0.524 nan 8.280 nan 0.000 0.446 210 P HA 0.204 nan 4.420 nan 0.000 0.286 210 P C -0.207 177.066 177.300 -0.045 0.000 1.293 210 P CA 0.369 63.060 63.100 -0.682 0.000 0.770 210 P CB 1.002 32.380 31.700 -0.536 0.000 1.206 211 A N -0.984 121.617 122.820 -0.365 0.000 2.066 211 A HA -0.075 4.251 4.320 0.009 0.000 0.218 211 A C 1.124 178.724 177.584 0.027 0.000 1.157 211 A CA 0.863 52.661 52.037 -0.398 0.000 0.670 211 A CB -1.034 17.260 19.000 -1.176 0.000 0.804 211 A HN 0.561 nan 8.150 nan 0.000 0.453 212 E N 0.074 120.229 120.200 -0.075 0.000 2.480 212 E HA 0.385 4.740 4.350 0.009 0.000 0.258 212 E C -0.589 175.994 176.600 -0.028 0.000 0.984 212 E CA 0.513 56.865 56.400 -0.079 0.000 0.930 212 E CB -0.035 29.577 29.700 -0.148 0.000 0.936 212 E HN 0.416 nan 8.360 nan 0.000 0.466 213 I N 2.885 123.426 120.570 -0.049 0.000 2.882 213 I HA 0.309 4.484 4.170 0.009 0.000 0.298 213 I C -1.392 174.661 176.117 -0.106 0.000 1.462 213 I CA -0.328 60.907 61.300 -0.109 0.000 1.000 213 I CB 2.223 40.015 38.000 -0.346 0.000 1.340 213 I HN 0.434 nan 8.210 nan 0.000 0.462 214 T N 6.693 121.181 114.554 -0.111 0.000 2.841 214 T HA 0.642 4.998 4.350 0.009 0.000 0.285 214 T C -1.184 173.457 174.700 -0.098 0.000 0.991 214 T CA -0.417 61.630 62.100 -0.088 0.000 0.966 214 T CB 1.491 70.317 68.868 -0.070 0.000 0.962 214 T HN 0.192 nan 8.240 nan 0.000 0.438 215 L N 3.864 125.033 121.223 -0.090 0.000 2.381 215 L HA 0.752 5.098 4.340 0.009 0.000 0.274 215 L C 0.241 177.062 176.870 -0.082 0.000 0.988 215 L CA -0.294 54.478 54.840 -0.112 0.000 0.824 215 L CB 1.769 43.758 42.059 -0.116 0.000 1.263 215 L HN 0.935 nan 8.230 nan 0.000 0.410 216 T N -1.411 113.086 114.554 -0.096 0.000 2.900 216 T HA 0.592 4.947 4.350 0.009 0.000 0.303 216 T C -1.132 173.548 174.700 -0.034 0.000 1.142 216 T CA -0.746 61.346 62.100 -0.014 0.000 1.007 216 T CB 1.046 69.919 68.868 0.008 0.000 1.156 216 T HN 0.313 nan 8.240 nan 0.000 0.490 217 W N 1.184 122.576 121.300 0.154 0.000 2.469 217 W HA 0.581 5.251 4.660 0.017 0.000 0.320 217 W C 0.282 176.920 176.519 0.200 0.000 1.086 217 W CA -0.529 56.953 57.345 0.228 0.000 1.211 217 W CB 1.648 31.251 29.460 0.239 0.000 1.298 217 W HN 0.642 nan 8.180 nan 0.000 0.525 218 Q N 2.416 122.525 119.800 0.516 0.000 2.345 218 Q HA 0.523 4.868 4.340 0.009 0.000 0.268 218 Q C -0.688 175.439 176.000 0.212 0.000 1.054 218 Q CA -1.294 54.678 55.803 0.281 0.000 0.835 218 Q CB 2.815 31.642 28.738 0.148 0.000 1.339 218 Q HN 0.365 nan 8.270 nan 0.000 0.447 219 R N 1.749 122.238 120.500 -0.019 0.000 2.409 219 R HA 0.145 4.491 4.340 0.009 0.000 0.313 219 R C -1.066 175.140 176.300 -0.157 0.000 0.953 219 R CA -0.240 55.661 56.100 -0.331 0.000 0.849 219 R CB 0.628 30.613 30.300 -0.525 0.000 1.171 219 R HN 0.628 nan 8.270 nan 0.000 0.458 220 D N 3.818 124.150 120.400 -0.114 0.000 2.701 220 D HA -0.202 4.443 4.640 0.009 0.000 0.235 220 D C 0.846 177.141 176.300 -0.009 0.000 1.155 220 D CA 1.984 55.961 54.000 -0.037 0.000 0.649 220 D CB -1.036 39.737 40.800 -0.045 0.000 1.050 220 D HN 1.070 nan 8.370 nan 0.000 0.425 221 G N -1.135 107.676 108.800 0.018 0.000 2.205 221 G HA2 -0.337 3.628 3.960 0.009 0.000 0.261 221 G HA3 -0.337 3.628 3.960 0.009 0.000 0.261 221 G C 0.006 174.895 174.900 -0.018 0.000 0.980 221 G CA 0.428 45.532 45.100 0.007 0.000 0.632 221 G HN 0.431 nan 8.290 nan 0.000 0.533 222 E N 1.684 121.877 120.200 -0.012 0.000 2.197 222 E HA 0.346 4.701 4.350 0.009 0.000 0.281 222 E C -0.468 176.143 176.600 0.018 0.000 0.995 222 E CA -0.642 55.753 56.400 -0.008 0.000 0.808 222 E CB 1.032 30.726 29.700 -0.010 0.000 1.093 222 E HN 0.292 nan 8.360 nan 0.000 0.394 223 D N 2.222 122.631 120.400 0.014 0.000 2.455 223 D HA -0.009 4.636 4.640 0.009 0.000 0.241 223 D C 0.327 176.678 176.300 0.085 0.000 1.138 223 D CA 0.312 54.340 54.000 0.047 0.000 0.877 223 D CB 0.770 41.581 40.800 0.018 0.000 1.187 223 D HN 0.153 nan 8.370 nan 0.000 0.451 224 Q N 1.512 121.403 119.800 0.152 0.000 2.465 224 Q HA 0.099 4.444 4.340 0.009 0.000 0.361 224 Q C 0.966 177.051 176.000 0.142 0.000 0.957 224 Q CA -0.130 55.770 55.803 0.162 0.000 1.065 224 Q CB 0.333 29.224 28.738 0.255 0.000 1.274 224 Q HN 0.415 nan 8.270 nan 0.000 0.421 225 T N -0.010 114.604 114.554 0.100 0.000 2.684 225 T HA -0.214 4.142 4.350 0.009 0.000 0.267 225 T C 1.610 176.350 174.700 0.068 0.000 1.036 225 T CA 1.431 63.580 62.100 0.080 0.000 1.148 225 T CB 0.163 69.059 68.868 0.048 0.000 0.863 225 T HN 0.396 nan 8.240 nan 0.000 0.436 226 Q N 0.385 120.219 119.800 0.055 0.000 2.369 226 Q HA -0.031 4.314 4.340 0.009 0.000 0.206 226 Q C 1.287 177.314 176.000 0.045 0.000 0.963 226 Q CA 0.780 56.608 55.803 0.042 0.000 0.894 226 Q CB 0.199 28.956 28.738 0.032 0.000 0.965 226 Q HN 0.495 nan 8.270 nan 0.000 0.475 227 D N -0.496 119.941 120.400 0.061 0.000 2.398 227 D HA 0.052 4.698 4.640 0.009 0.000 0.210 227 D C -0.277 176.054 176.300 0.050 0.000 1.094 227 D CA 0.290 54.320 54.000 0.049 0.000 0.839 227 D CB 0.771 41.605 40.800 0.056 0.000 0.963 227 D HN 0.019 nan 8.370 nan 0.000 0.506 228 T N 0.972 115.579 114.554 0.089 0.000 2.799 228 T HA 0.179 4.535 4.350 0.009 0.000 0.286 228 T C 0.011 174.774 174.700 0.104 0.000 0.973 228 T CA -0.428 61.752 62.100 0.134 0.000 1.035 228 T CB 2.379 71.383 68.868 0.227 0.000 0.932 228 T HN -0.052 nan 8.240 nan 0.000 0.469 229 E N 2.986 123.264 120.200 0.130 0.000 2.115 229 E HA 0.395 4.750 4.350 0.009 0.000 0.282 229 E C -1.285 175.340 176.600 0.043 0.000 0.987 229 E CA -0.723 55.735 56.400 0.096 0.000 0.797 229 E CB 0.513 30.319 29.700 0.176 0.000 1.086 229 E HN 0.289 nan 8.360 nan 0.000 0.397 230 L N 6.777 127.953 121.223 -0.079 0.000 2.319 230 L HA 0.320 4.666 4.340 0.009 0.000 0.281 230 L C -0.726 175.933 176.870 -0.351 0.000 1.005 230 L CA -0.812 53.923 54.840 -0.176 0.000 0.828 230 L CB 1.428 43.441 42.059 -0.077 0.000 1.227 230 L HN 0.419 nan 8.230 nan 0.000 0.415 231 V N 1.643 121.161 119.914 -0.660 0.000 3.036 231 V HA 0.566 4.692 4.120 0.009 0.000 0.308 231 V C 0.242 176.122 176.094 -0.357 0.000 1.070 231 V CA -0.838 61.085 62.300 -0.628 0.000 1.056 231 V CB 1.195 32.411 31.823 -1.012 0.000 1.084 231 V HN 0.867 nan 8.190 nan 0.000 0.471 232 E N 1.771 121.825 120.200 -0.243 0.000 2.414 232 E HA 0.165 4.521 4.350 0.009 0.000 0.263 232 E C 0.127 176.668 176.600 -0.099 0.000 1.000 232 E CA 0.181 56.496 56.400 -0.142 0.000 0.914 232 E CB 0.341 29.980 29.700 -0.102 0.000 0.948 232 E HN 0.910 nan 8.360 nan 0.000 0.444 233 T N 5.841 120.370 114.554 -0.042 0.000 2.908 233 T HA 0.116 4.471 4.350 0.009 0.000 0.301 233 T C -0.024 174.725 174.700 0.082 0.000 1.019 233 T CA 0.215 62.346 62.100 0.052 0.000 1.152 233 T CB -0.015 68.883 68.868 0.051 0.000 0.966 233 T HN 0.497 nan 8.240 nan 0.000 0.540 234 R N 3.121 123.715 120.500 0.156 0.000 2.744 234 R HA 0.570 4.916 4.340 0.009 0.000 0.279 234 R C -3.276 173.153 176.300 0.214 0.000 0.977 234 R CA -2.507 53.690 56.100 0.160 0.000 0.906 234 R CB 1.472 31.828 30.300 0.093 0.000 1.197 234 R HN 0.267 nan 8.270 nan 0.000 0.463 235 P HA 0.087 nan 4.420 nan 0.000 0.276 235 P C -0.042 177.175 177.300 -0.138 0.000 1.235 235 P CA -0.145 62.872 63.100 -0.139 0.000 0.772 235 P CB 1.651 33.308 31.700 -0.072 0.000 0.871 236 A N 3.170 125.846 122.820 -0.241 0.000 2.067 236 A HA 0.297 4.623 4.320 0.009 0.000 0.217 236 A C 1.677 179.191 177.584 -0.116 0.000 1.156 236 A CA 1.342 53.300 52.037 -0.131 0.000 0.683 236 A CB -1.151 17.768 19.000 -0.134 0.000 0.808 236 A HN 0.688 nan 8.150 nan 0.000 0.455 237 G N 0.010 108.713 108.800 -0.161 0.000 2.213 237 G HA2 -0.259 3.706 3.960 0.009 0.000 0.226 237 G HA3 -0.259 3.706 3.960 0.009 0.000 0.226 237 G C 0.370 175.205 174.900 -0.110 0.000 0.992 237 G CA 0.759 45.792 45.100 -0.110 0.000 0.632 237 G HN 0.784 nan 8.290 nan 0.000 0.511 238 D N -0.028 120.293 120.400 -0.132 0.000 2.368 238 D HA 0.442 5.087 4.640 0.009 0.000 0.218 238 D C 1.703 177.925 176.300 -0.129 0.000 1.112 238 D CA 0.565 54.501 54.000 -0.107 0.000 0.834 238 D CB -0.239 40.512 40.800 -0.082 0.000 0.953 238 D HN 1.590 nan 8.370 nan 0.000 0.505 239 G N -0.088 108.598 108.800 -0.190 0.000 2.176 239 G HA2 -0.229 3.736 3.960 0.009 0.000 0.232 239 G HA3 -0.229 3.736 3.960 0.009 0.000 0.232 239 G C 0.446 175.199 174.900 -0.245 0.000 0.986 239 G CA 0.364 45.349 45.100 -0.191 0.000 0.643 239 G HN 0.824 nan 8.290 nan 0.000 0.522 240 T N -1.631 112.721 114.554 -0.336 0.000 2.938 240 T HA 0.837 5.192 4.350 0.009 0.000 0.285 240 T C -0.265 173.977 174.700 -0.762 0.000 1.028 240 T CA -0.885 61.021 62.100 -0.325 0.000 1.005 240 T CB 2.370 71.155 68.868 -0.138 0.000 1.157 240 T HN 0.424 nan 8.240 nan 0.000 0.550 241 F N -0.304 119.375 119.950 -0.452 0.000 2.618 241 F HA 0.669 5.201 4.527 0.009 0.000 0.332 241 F C 0.354 175.606 175.800 -0.914 0.000 1.061 241 F CA -0.987 56.606 58.000 -0.678 0.000 0.974 241 F CB 2.306 40.858 39.000 -0.745 0.000 1.310 241 F HN 0.575 nan 8.300 nan 0.000 0.491 242 Q N 0.827 120.500 119.800 -0.212 0.000 2.421 242 Q HA 0.617 4.962 4.340 0.009 0.000 0.280 242 Q C -1.521 174.694 176.000 0.358 0.000 1.085 242 Q CA -1.311 54.600 55.803 0.181 0.000 0.807 242 Q CB 3.807 32.714 28.738 0.281 0.000 1.405 242 Q HN 0.533 nan 8.270 nan 0.000 0.419 243 K N 1.442 122.126 120.400 0.473 0.000 2.578 243 K HA 0.456 4.782 4.320 0.009 0.000 0.269 243 K C -1.959 174.709 176.600 0.113 0.000 0.941 243 K CA -0.589 55.823 56.287 0.208 0.000 0.847 243 K CB 1.826 34.466 32.500 0.234 0.000 1.397 243 K HN 0.740 nan 8.250 nan 0.000 0.422 244 W N 1.249 122.403 121.300 -0.243 0.000 2.975 244 W HA 0.846 5.506 4.660 0.001 0.000 0.342 244 W C -1.768 174.606 176.519 -0.242 0.000 1.168 244 W CA -1.144 55.916 57.345 -0.475 0.000 1.141 244 W CB 1.387 30.126 29.460 -1.202 0.000 1.445 244 W HN 0.669 nan 8.180 nan 0.000 0.560 245 A N 1.195 124.205 122.820 0.317 0.000 2.422 245 A HA 0.878 5.204 4.320 0.009 0.000 0.302 245 A C -1.439 176.569 177.584 0.706 0.000 1.041 245 A CA -0.575 51.704 52.037 0.404 0.000 0.708 245 A CB 1.383 20.524 19.000 0.235 0.000 1.257 245 A HN 1.283 nan 8.150 nan 0.000 0.414 246 A N 1.020 124.205 122.820 0.608 0.000 2.435 246 A HA 0.854 5.180 4.320 0.009 0.000 0.304 246 A C -0.435 177.145 177.584 -0.006 0.000 1.064 246 A CA -0.171 52.056 52.037 0.317 0.000 0.727 246 A CB 1.429 20.548 19.000 0.198 0.000 1.284 246 A HN 2.200 nan 8.150 nan 0.000 0.415 247 V N -0.830 118.834 119.914 -0.417 0.000 2.914 247 V HA 0.871 4.996 4.120 0.009 0.000 0.314 247 V C -0.607 175.235 176.094 -0.420 0.000 1.084 247 V CA -0.865 61.167 62.300 -0.447 0.000 0.963 247 V CB 1.484 32.891 31.823 -0.693 0.000 1.025 247 V HN 0.695 nan 8.190 nan 0.000 0.432 248 V N 3.517 123.250 119.914 -0.302 0.000 2.370 248 V HA 0.711 4.837 4.120 0.009 0.000 0.283 248 V C 0.103 176.017 176.094 -0.301 0.000 1.023 248 V CA -0.087 62.045 62.300 -0.280 0.000 0.857 248 V CB 1.389 33.112 31.823 -0.168 0.000 0.985 248 V HN 1.121 nan 8.190 nan 0.000 0.443 249 V N 3.683 123.376 119.914 -0.367 0.000 3.001 249 V HA 0.781 4.906 4.120 0.009 0.000 0.314 249 V C -2.898 173.094 176.094 -0.171 0.000 1.099 249 V CA -3.042 59.057 62.300 -0.334 0.000 0.989 249 V CB 2.207 33.595 31.823 -0.725 0.000 1.040 249 V HN 0.641 nan 8.190 nan 0.000 0.434 250 P HA 0.247 nan 4.420 nan 0.000 0.271 250 P C -0.163 177.124 177.300 -0.022 0.000 1.220 250 P CA 0.342 63.440 63.100 -0.004 0.000 0.768 250 P CB 0.511 32.238 31.700 0.044 0.000 0.848 251 S N 2.469 118.156 115.700 -0.021 0.000 2.546 251 S HA 0.316 4.791 4.470 0.009 0.000 0.290 251 S C 1.587 176.190 174.600 0.005 0.000 1.290 251 S CA 1.129 59.319 58.200 -0.018 0.000 1.069 251 S CB -0.412 62.784 63.200 -0.007 0.000 0.846 251 S HN 0.898 nan 8.310 nan 0.000 0.495 252 G N 2.683 111.481 108.800 -0.003 0.000 2.259 252 G HA2 -0.216 3.750 3.960 0.009 0.000 0.217 252 G HA3 -0.216 3.750 3.960 0.009 0.000 0.217 252 G C 0.470 175.391 174.900 0.034 0.000 1.001 252 G CA 0.035 45.141 45.100 0.010 0.000 0.627 252 G HN 0.622 nan 8.290 nan 0.000 0.501 253 Q N 0.004 119.838 119.800 0.055 0.000 2.280 253 Q HA 0.262 4.607 4.340 0.009 0.000 0.201 253 Q C 1.768 177.895 176.000 0.213 0.000 0.890 253 Q CA 0.296 56.179 55.803 0.133 0.000 0.947 253 Q CB 0.262 29.118 28.738 0.198 0.000 1.081 253 Q HN 0.605 nan 8.270 nan 0.000 0.502 254 E N 0.863 121.111 120.200 0.081 0.000 2.130 254 E HA -0.236 4.120 4.350 0.009 0.000 0.196 254 E C 1.456 178.240 176.600 0.307 0.000 0.998 254 E CA 1.258 57.669 56.400 0.018 0.000 0.806 254 E CB 0.085 29.587 29.700 -0.329 0.000 0.738 254 E HN 0.277 nan 8.360 nan 0.000 0.459 255 Q N -0.157 119.793 119.800 0.250 0.000 2.364 255 Q HA 0.004 4.350 4.340 0.009 0.000 0.207 255 Q C 1.606 177.752 176.000 0.244 0.000 0.970 255 Q CA 0.754 56.722 55.803 0.275 0.000 0.888 255 Q CB 0.083 28.924 28.738 0.172 0.000 0.951 255 Q HN 0.178 nan 8.270 nan 0.000 0.469 256 R N -0.956 119.668 120.500 0.207 0.000 2.236 256 R HA 0.007 4.352 4.340 0.009 0.000 0.208 256 R C -0.198 176.123 176.300 0.036 0.000 1.036 256 R CA 0.426 56.558 56.100 0.053 0.000 1.001 256 R CB 0.214 30.448 30.300 -0.110 0.000 0.896 256 R HN 0.222 nan 8.270 nan 0.000 0.464 257 Y N 0.640 121.122 120.300 0.302 0.000 2.330 257 Y HA 0.194 4.745 4.550 0.002 0.000 0.336 257 Y C 0.541 176.788 175.900 0.578 0.000 1.036 257 Y CA -0.521 57.844 58.100 0.441 0.000 1.125 257 Y CB 1.778 40.475 38.460 0.395 0.000 1.194 257 Y HN -0.102 nan 8.280 nan 0.000 0.469 258 T N -0.450 114.497 114.554 0.654 0.000 2.900 258 T HA 0.509 4.864 4.350 0.009 0.000 0.295 258 T C -0.973 173.766 174.700 0.065 0.000 1.044 258 T CA -0.887 61.388 62.100 0.291 0.000 0.995 258 T CB 1.250 70.188 68.868 0.117 0.000 1.072 258 T HN 0.755 nan 8.240 nan 0.000 0.473 259 c N 3.265 121.557 118.600 -0.512 0.000 2.376 259 c HA 0.687 5.263 4.570 0.009 0.000 0.335 259 c C -0.656 173.036 174.090 -0.664 0.000 1.229 259 c CA -0.316 55.511 56.329 -0.836 0.000 1.867 259 c CB -0.227 41.563 42.510 -1.200 0.000 2.319 259 c HN 1.021 nan 8.230 nan 0.000 0.515 260 H N 3.607 122.482 119.070 -0.326 0.000 2.609 260 H HA 0.557 5.118 4.556 0.008 0.000 0.344 260 H C -1.052 174.164 175.328 -0.186 0.000 1.040 260 H CA -0.312 55.621 56.048 -0.192 0.000 1.216 260 H CB 1.976 31.664 29.762 -0.123 0.000 1.529 260 H HN 0.517 nan 8.280 nan 0.000 0.519 261 V N 3.874 123.740 119.914 -0.081 0.000 2.487 261 V HA 0.238 4.364 4.120 0.009 0.000 0.298 261 V C -0.430 175.626 176.094 -0.063 0.000 1.028 261 V CA -0.756 61.482 62.300 -0.102 0.000 0.860 261 V CB 2.091 33.833 31.823 -0.134 0.000 0.991 261 V HN 0.720 nan 8.190 nan 0.000 0.427 262 Q N 3.960 123.721 119.800 -0.065 0.000 2.330 262 Q HA 0.606 4.951 4.340 0.009 0.000 0.269 262 Q C -1.077 174.906 176.000 -0.028 0.000 1.022 262 Q CA -0.543 55.235 55.803 -0.043 0.000 0.796 262 Q CB 2.537 31.245 28.738 -0.050 0.000 1.271 262 Q HN 0.816 nan 8.270 nan 0.000 0.450 263 H N 1.173 120.170 119.070 -0.122 0.000 3.046 263 H HA 0.057 4.618 4.556 0.008 0.000 0.361 263 H C -0.061 175.228 175.328 -0.065 0.000 1.235 263 H CA -0.271 55.701 56.048 -0.128 0.000 1.146 263 H CB 1.872 31.523 29.762 -0.185 0.000 1.859 263 H HN 0.901 nan 8.280 nan 0.000 0.548 264 E N 1.634 121.517 120.200 -0.528 0.000 2.338 264 E HA -0.044 4.312 4.350 0.009 0.000 0.197 264 E C 1.336 177.924 176.600 -0.021 0.000 1.007 264 E CA 1.095 57.352 56.400 -0.238 0.000 0.849 264 E CB -0.065 29.471 29.700 -0.272 0.000 0.774 264 E HN 0.647 nan 8.360 nan 0.000 0.506 265 G N 1.144 110.076 108.800 0.220 0.000 2.572 265 G HA2 0.022 3.988 3.960 0.009 0.000 0.216 265 G HA3 0.022 3.988 3.960 0.009 0.000 0.216 265 G C 0.605 175.607 174.900 0.170 0.000 1.133 265 G CA -0.127 45.144 45.100 0.285 0.000 0.791 265 G HN 0.102 nan 8.290 nan 0.000 0.538 266 L N 1.383 122.690 121.223 0.140 0.000 2.305 266 L HA 0.243 4.588 4.340 0.009 0.000 0.281 266 L C -0.744 176.151 176.870 0.042 0.000 1.085 266 L CA -1.724 53.159 54.840 0.071 0.000 0.813 266 L CB 1.701 43.789 42.059 0.049 0.000 1.157 266 L HN -0.032 nan 8.230 nan 0.000 0.436 267 P HA -0.073 nan 4.420 nan 0.000 0.218 267 P C -0.143 177.163 177.300 0.010 0.000 1.149 267 P CA 1.295 64.407 63.100 0.020 0.000 0.817 267 P CB 0.392 32.103 31.700 0.018 0.000 0.785 268 K N -0.713 119.692 120.400 0.008 0.000 2.469 268 K HA 0.461 4.787 4.320 0.009 0.000 0.254 268 K C -2.841 173.758 176.600 -0.001 0.000 0.939 268 K CA -2.351 53.937 56.287 0.002 0.000 0.812 268 K CB 1.889 34.389 32.500 -0.000 0.000 1.301 268 K HN -0.215 nan 8.250 nan 0.000 0.433 269 P HA 0.091 nan 4.420 nan 0.000 0.267 269 P C -0.752 176.539 177.300 -0.015 0.000 1.200 269 P CA -0.014 63.082 63.100 -0.006 0.000 0.772 269 P CB 0.476 32.179 31.700 0.005 0.000 0.855 270 L N 1.722 122.920 121.223 -0.041 0.000 2.334 270 L HA 0.473 4.818 4.340 0.009 0.000 0.275 270 L C 0.402 177.187 176.870 -0.141 0.000 1.036 270 L CA -0.309 54.485 54.840 -0.078 0.000 0.807 270 L CB 1.530 43.534 42.059 -0.091 0.000 1.231 270 L HN 0.259 nan 8.230 nan 0.000 0.438 271 T N 3.365 117.809 114.554 -0.184 0.000 2.809 271 T HA 0.594 4.950 4.350 0.009 0.000 0.284 271 T C -0.476 174.038 174.700 -0.310 0.000 0.992 271 T CA -0.432 61.446 62.100 -0.371 0.000 0.957 271 T CB 1.171 69.871 68.868 -0.280 0.000 0.942 271 T HN 0.129 nan 8.240 nan 0.000 0.439 272 L N 3.786 124.777 121.223 -0.386 0.000 2.325 272 L HA 0.665 5.010 4.340 0.009 0.000 0.278 272 L C 0.527 177.193 176.870 -0.340 0.000 1.023 272 L CA -0.448 54.195 54.840 -0.328 0.000 0.811 272 L CB 1.269 43.121 42.059 -0.345 0.000 1.249 272 L HN 0.445 nan 8.230 nan 0.000 0.431 273 R N 1.130 121.448 120.500 -0.305 0.000 2.867 273 R HA 0.330 4.675 4.340 0.009 0.000 0.268 273 R C -0.765 175.347 176.300 -0.314 0.000 1.014 273 R CA -0.601 55.370 56.100 -0.214 0.000 0.946 273 R CB 1.300 31.562 30.300 -0.063 0.000 1.208 273 R HN 0.574 nan 8.270 nan 0.000 0.477 274 W N 1.055 122.425 121.300 0.117 0.000 3.239 274 W HA 0.138 4.803 4.660 0.008 0.000 0.368 274 W C 0.382 176.935 176.519 0.056 0.000 1.154 274 W CA -0.079 57.325 57.345 0.098 0.000 1.860 274 W CB 0.627 30.165 29.460 0.130 0.000 1.094 274 W HN 0.536 nan 8.180 nan 0.000 0.643 275 E N 0.000 120.309 120.200 0.181 0.000 2.725 275 E HA 0.000 4.355 4.350 0.009 0.000 0.291 275 E CA 0.000 56.474 56.400 0.124 0.000 0.976 275 E CB 0.000 29.774 29.700 0.123 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440