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 2hjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRMAPRAP DATA SEQUENCE WIEQEGPEYW DGETRNMKAS AQTYRENLRI ALRYYNQSEA GSHIIQVMYG DATA SEQUENCE cDVGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QIIQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.853 174.900 -0.078 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 S N 0.449 116.083 115.700 -0.109 0.000 2.486 2 S HA 0.269 4.739 4.470 0.000 0.000 0.220 2 S C 0.677 174.939 174.600 -0.564 0.000 1.011 2 S CA 0.400 58.421 58.200 -0.299 0.000 0.921 2 S CB 0.059 63.082 63.200 -0.295 0.000 0.785 2 S HN 0.694 nan 8.310 nan 0.000 0.517 3 H N 0.789 119.872 119.070 0.021 0.000 2.980 3 H HA 0.631 5.187 4.556 0.000 0.000 0.367 3 H C -1.033 174.329 175.328 0.057 0.000 1.206 3 H CA -0.360 55.710 56.048 0.038 0.000 1.126 3 H CB 1.945 31.725 29.762 0.030 0.000 1.838 3 H HN 0.395 nan 8.280 nan 0.000 0.552 4 S N 1.217 117.047 115.700 0.217 0.000 2.570 4 S HA 0.657 5.127 4.470 0.000 0.000 0.286 4 S C -0.499 174.222 174.600 0.201 0.000 1.099 4 S CA -0.939 57.364 58.200 0.172 0.000 0.913 4 S CB 2.737 66.008 63.200 0.118 0.000 1.085 4 S HN 0.602 nan 8.310 nan 0.000 0.480 5 M N 2.283 122.003 119.600 0.200 0.000 2.393 5 M HA 0.643 5.123 4.480 0.000 0.000 0.316 5 M C -1.487 174.908 176.300 0.159 0.000 1.087 5 M CA -0.413 55.032 55.300 0.242 0.000 0.937 5 M CB 1.494 34.284 32.600 0.317 0.000 1.668 5 M HN 0.735 nan 8.290 nan 0.000 0.438 6 R N 3.427 123.971 120.500 0.072 0.000 2.621 6 R HA 0.438 4.778 4.340 0.000 0.000 0.284 6 R C -2.122 173.894 176.300 -0.474 0.000 0.998 6 R CA -0.543 55.417 56.100 -0.233 0.000 0.895 6 R CB 1.872 31.963 30.300 -0.348 0.000 1.195 6 R HN 0.730 nan 8.270 nan 0.000 0.450 7 Y N 1.599 121.474 120.300 -0.708 0.000 2.377 7 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 7 Y C -0.194 175.141 175.900 -0.941 0.000 1.011 7 Y CA -0.522 57.166 58.100 -0.686 0.000 1.093 7 Y CB 1.545 39.479 38.460 -0.876 0.000 1.201 7 Y HN 0.360 nan 8.280 nan 0.000 0.455 8 F N 2.745 122.657 119.950 -0.063 0.000 2.507 8 F HA 0.479 5.006 4.527 0.000 0.000 0.328 8 F C -0.930 174.923 175.800 0.089 0.000 1.136 8 F CA -1.290 56.680 58.000 -0.050 0.000 0.930 8 F CB 0.980 39.989 39.000 0.015 0.000 1.166 8 F HN 0.358 nan 8.300 nan 0.000 0.436 9 Y N 1.017 121.343 120.300 0.044 0.000 2.409 9 Y HA 0.645 5.195 4.550 0.000 0.000 0.339 9 Y C 0.022 175.805 175.900 -0.195 0.000 1.033 9 Y CA -1.165 56.809 58.100 -0.209 0.000 1.094 9 Y CB 2.556 40.853 38.460 -0.271 0.000 1.210 9 Y HN 0.373 nan 8.280 nan 0.000 0.456 10 T N 2.363 116.827 114.554 -0.151 0.000 2.879 10 T HA 0.628 4.978 4.350 0.000 0.000 0.290 10 T C -0.850 173.806 174.700 -0.073 0.000 0.993 10 T CA -0.708 61.354 62.100 -0.064 0.000 0.975 10 T CB 1.303 70.152 68.868 -0.033 0.000 0.981 10 T HN 0.706 nan 8.240 nan 0.000 0.439 11 A N 4.085 126.955 122.820 0.082 0.000 2.319 11 A HA 0.826 5.146 4.320 0.000 0.000 0.310 11 A C -0.537 177.148 177.584 0.168 0.000 1.152 11 A CA -0.773 51.393 52.037 0.216 0.000 0.783 11 A CB 0.515 19.744 19.000 0.382 0.000 1.184 11 A HN 0.833 nan 8.150 nan 0.000 0.474 12 M N 3.079 122.762 119.600 0.139 0.000 2.053 12 M HA 0.292 4.772 4.480 0.000 0.000 0.297 12 M C 0.344 176.702 176.300 0.097 0.000 0.921 12 M CA -0.269 55.087 55.300 0.094 0.000 0.918 12 M CB 2.039 34.669 32.600 0.051 0.000 1.499 12 M HN 0.766 nan 8.290 nan 0.000 0.422 13 S N 3.080 118.844 115.700 0.107 0.000 2.603 13 S HA 0.652 5.122 4.470 0.000 0.000 0.268 13 S C 0.023 174.653 174.600 0.049 0.000 1.317 13 S CA -0.700 57.557 58.200 0.095 0.000 1.012 13 S CB 0.676 63.958 63.200 0.136 0.000 0.926 13 S HN 0.850 nan 8.310 nan 0.000 0.539 14 R N -0.630 119.895 120.500 0.043 0.000 2.924 14 R HA 0.336 4.676 4.340 0.000 0.000 0.233 14 R C -3.459 172.854 176.300 0.022 0.000 1.685 14 R CA -1.427 54.684 56.100 0.019 0.000 1.462 14 R CB -0.318 29.991 30.300 0.015 0.000 1.542 14 R HN 0.349 nan 8.270 nan 0.000 0.667 15 P HA 0.047 nan 4.420 nan 0.000 0.262 15 P C 0.957 178.267 177.300 0.017 0.000 1.182 15 P CA 1.690 64.807 63.100 0.028 0.000 0.761 15 P CB 0.948 32.669 31.700 0.035 0.000 0.795 16 G N 3.144 111.954 108.800 0.018 0.000 2.195 16 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 16 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 16 G C 0.599 175.505 174.900 0.010 0.000 0.984 16 G CA -0.325 44.783 45.100 0.012 0.000 0.633 16 G HN 0.568 nan 8.290 nan 0.000 0.525 17 R N 0.265 120.773 120.500 0.012 0.000 2.727 17 R HA 0.497 4.837 4.340 0.000 0.000 0.410 17 R C 1.053 177.362 176.300 0.015 0.000 1.101 17 R CA 0.376 56.482 56.100 0.010 0.000 1.045 17 R CB 0.628 30.932 30.300 0.006 0.000 1.380 17 R HN 1.476 nan 8.270 nan 0.000 0.587 18 G N 1.165 109.976 108.800 0.018 0.000 2.660 18 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 18 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 18 G C -0.633 174.286 174.900 0.031 0.000 1.345 18 G CA -0.822 44.291 45.100 0.021 0.000 0.877 18 G HN 0.168 nan 8.290 nan 0.000 0.549 19 E N 1.019 121.240 120.200 0.035 0.000 2.374 19 E HA 0.415 4.765 4.350 0.000 0.000 0.260 19 E C -1.978 174.661 176.600 0.064 0.000 1.101 19 E CA -1.371 55.057 56.400 0.047 0.000 0.907 19 E CB 0.179 29.905 29.700 0.044 0.000 1.014 19 E HN 0.265 nan 8.360 nan 0.000 0.427 20 P HA 0.024 nan 4.420 nan 0.000 0.265 20 P C -0.094 177.287 177.300 0.134 0.000 1.193 20 P CA 0.280 63.445 63.100 0.109 0.000 0.765 20 P CB 0.434 32.215 31.700 0.136 0.000 0.823 21 R N 3.023 123.596 120.500 0.122 0.000 2.543 21 R HA 0.341 4.681 4.340 0.000 0.000 0.277 21 R C -1.001 175.434 176.300 0.224 0.000 1.074 21 R CA -0.193 55.989 56.100 0.137 0.000 1.076 21 R CB 0.084 30.428 30.300 0.074 0.000 0.993 21 R HN 0.364 nan 8.270 nan 0.000 0.459 22 F N 5.801 125.805 119.950 0.091 0.000 2.477 22 F HA 0.426 4.953 4.527 0.000 0.000 0.335 22 F C -1.312 174.578 175.800 0.149 0.000 1.130 22 F CA -1.142 56.927 58.000 0.114 0.000 0.948 22 F CB 1.058 40.141 39.000 0.139 0.000 1.154 22 F HN 0.440 nan 8.300 nan 0.000 0.439 23 I N 5.837 126.175 120.570 -0.386 0.000 2.436 23 I HA 0.811 4.981 4.170 0.000 0.000 0.289 23 I C -1.289 174.569 176.117 -0.432 0.000 1.010 23 I CA -0.531 60.621 61.300 -0.247 0.000 1.098 23 I CB 1.375 39.310 38.000 -0.108 0.000 1.266 23 I HN 0.664 nan 8.210 nan 0.000 0.434 24 A N 6.622 129.343 122.820 -0.165 0.000 2.355 24 A HA 0.842 5.163 4.320 0.000 0.000 0.317 24 A C -1.499 176.176 177.584 0.152 0.000 1.094 24 A CA -0.597 51.456 52.037 0.028 0.000 0.764 24 A CB 1.684 20.722 19.000 0.063 0.000 1.230 24 A HN 0.853 nan 8.150 nan 0.000 0.448 25 V N 1.365 121.410 119.914 0.219 0.000 2.823 25 V HA 0.902 5.022 4.120 0.000 0.000 0.312 25 V C 0.168 176.327 176.094 0.109 0.000 1.072 25 V CA 0.301 62.672 62.300 0.118 0.000 0.937 25 V CB 2.143 34.035 31.823 0.114 0.000 1.013 25 V HN 1.467 nan 8.190 nan 0.000 0.430 26 G N 3.870 112.497 108.800 -0.289 0.000 2.495 26 G HA2 0.699 4.659 3.960 0.000 0.000 0.318 26 G HA3 0.699 4.659 3.960 0.000 0.000 0.318 26 G C -2.096 172.551 174.900 -0.422 0.000 1.257 26 G CA -0.439 44.269 45.100 -0.654 0.000 0.962 26 G HN 0.636 nan 8.290 nan 0.000 0.483 27 Y N 0.061 120.421 120.300 0.100 0.000 2.512 27 Y HA 0.521 5.071 4.550 0.000 0.000 0.348 27 Y C -0.136 176.071 175.900 0.512 0.000 0.990 27 Y CA -0.794 57.558 58.100 0.420 0.000 1.033 27 Y CB 2.904 41.572 38.460 0.346 0.000 1.259 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 4.224 124.511 119.914 0.622 0.000 2.384 28 V HA 0.289 4.409 4.120 0.000 0.000 0.287 28 V C -0.234 176.106 176.094 0.410 0.000 1.020 28 V CA -0.718 61.806 62.300 0.373 0.000 0.850 28 V CB 0.869 32.776 31.823 0.140 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.368 123.970 120.400 0.337 0.000 3.608 29 D HA -0.236 4.404 4.640 0.000 0.000 0.152 29 D C 0.465 176.966 176.300 0.335 0.000 0.971 29 D CA 1.719 55.894 54.000 0.292 0.000 1.072 29 D CB -0.290 40.708 40.800 0.331 0.000 0.507 29 D HN 0.704 nan 8.370 nan 0.000 0.520 30 D N 0.707 121.326 120.400 0.366 0.000 2.491 30 D HA 0.152 4.792 4.640 0.000 0.000 0.228 30 D C -0.320 176.423 176.300 0.740 0.000 1.183 30 D CA 0.401 54.662 54.000 0.436 0.000 0.827 30 D CB 0.144 41.059 40.800 0.191 0.000 0.989 30 D HN 0.039 nan 8.370 nan 0.000 0.494 31 T N 0.957 115.942 114.554 0.719 0.000 2.809 31 T HA 0.155 4.505 4.350 0.000 0.000 0.296 31 T C 0.047 174.983 174.700 0.394 0.000 1.015 31 T CA -0.527 61.908 62.100 0.559 0.000 0.954 31 T CB 2.319 71.497 68.868 0.516 0.000 0.950 31 T HN -0.021 nan 8.240 nan 0.000 0.450 32 Q N 2.503 122.306 119.800 0.005 0.000 2.352 32 Q HA 0.277 4.617 4.340 0.000 0.000 0.260 32 Q C -0.116 175.819 176.000 -0.107 0.000 0.976 32 Q CA 0.001 55.491 55.803 -0.522 0.000 0.881 32 Q CB 0.349 28.678 28.738 -0.682 0.000 1.235 32 Q HN 0.832 nan 8.270 nan 0.000 0.419 33 F N 2.061 121.829 119.950 -0.303 0.000 2.876 33 F HA 0.308 4.835 4.527 0.000 0.000 0.344 33 F C -0.608 175.074 175.800 -0.197 0.000 1.029 33 F CA -0.415 57.381 58.000 -0.340 0.000 1.154 33 F CB 0.373 39.068 39.000 -0.507 0.000 1.040 33 F HN 0.183 nan 8.300 nan 0.000 0.576 34 V N 0.001 119.526 119.914 -0.648 0.000 3.114 34 V HA 0.792 4.912 4.120 0.000 0.000 0.308 34 V C -0.933 175.047 176.094 -0.190 0.000 1.168 34 V CA -0.967 61.152 62.300 -0.302 0.000 1.015 34 V CB 1.973 33.655 31.823 -0.235 0.000 1.050 34 V HN 0.621 nan 8.190 nan 0.000 0.433 35 R N 2.092 122.583 120.500 -0.015 0.000 2.739 35 R HA 0.723 5.063 4.340 0.000 0.000 0.271 35 R C -2.636 173.769 176.300 0.175 0.000 1.010 35 R CA -0.543 55.581 56.100 0.040 0.000 0.897 35 R CB 2.490 32.776 30.300 -0.022 0.000 1.236 35 R HN 1.013 nan 8.270 nan 0.000 0.466 36 F N 1.326 121.282 119.950 0.011 0.000 2.596 36 F HA 0.417 4.944 4.527 0.000 0.000 0.311 36 F C -1.835 173.974 175.800 0.014 0.000 1.116 36 F CA -0.573 57.450 58.000 0.037 0.000 0.957 36 F CB 2.197 41.249 39.000 0.087 0.000 1.250 36 F HN 0.654 nan 8.300 nan 0.000 0.444 37 D N 2.593 122.616 120.400 -0.629 0.000 2.575 37 D HA 0.189 4.829 4.640 0.000 0.000 0.250 37 D C 0.396 176.370 176.300 -0.543 0.000 1.279 37 D CA -0.001 53.775 54.000 -0.373 0.000 0.925 37 D CB 2.029 42.704 40.800 -0.208 0.000 1.261 37 D HN 0.510 nan 8.370 nan 0.000 0.567 38 S N 2.338 117.908 115.700 -0.218 0.000 2.469 38 S HA -0.137 4.333 4.470 0.000 0.000 0.238 38 S C 0.942 175.495 174.600 -0.078 0.000 0.998 38 S CA 0.739 58.893 58.200 -0.077 0.000 0.957 38 S CB 0.107 63.440 63.200 0.222 0.000 0.764 38 S HN 0.369 nan 8.310 nan 0.000 0.514 39 D N 1.953 122.302 120.400 -0.084 0.000 2.348 39 D HA 0.396 5.036 4.640 0.000 0.000 0.211 39 D C 0.943 177.190 176.300 -0.088 0.000 0.998 39 D CA 0.521 54.484 54.000 -0.061 0.000 0.873 39 D CB -0.085 40.691 40.800 -0.039 0.000 0.925 39 D HN 0.598 nan 8.370 nan 0.000 0.524 40 A N 0.555 123.290 122.820 -0.142 0.000 2.507 40 A HA 0.375 4.695 4.320 0.000 0.000 0.235 40 A C 1.762 179.286 177.584 -0.100 0.000 1.070 40 A CA 0.459 52.417 52.037 -0.132 0.000 0.768 40 A CB 0.352 19.242 19.000 -0.184 0.000 1.011 40 A HN 0.156 nan 8.150 nan 0.000 0.502 41 A N 1.269 124.043 122.820 -0.077 0.000 1.903 41 A HA 0.007 4.327 4.320 0.000 0.000 0.219 41 A C 1.279 178.830 177.584 -0.056 0.000 1.191 41 A CA 2.174 54.177 52.037 -0.057 0.000 0.638 41 A CB -0.434 18.536 19.000 -0.049 0.000 0.823 41 A HN 1.007 nan 8.150 nan 0.000 0.451 42 S N 0.704 116.363 115.700 -0.068 0.000 2.395 42 S HA 0.467 4.937 4.470 0.000 0.000 0.207 42 S C -2.949 171.602 174.600 -0.082 0.000 1.454 42 S CA -0.993 57.174 58.200 -0.055 0.000 1.211 42 S CB 1.257 64.434 63.200 -0.039 0.000 1.093 42 S HN 0.186 nan 8.310 nan 0.000 0.472 43 P HA 0.364 nan 4.420 nan 0.000 0.271 43 P C -0.320 176.959 177.300 -0.034 0.000 1.226 43 P CA -0.095 62.852 63.100 -0.255 0.000 0.765 43 P CB 0.525 32.002 31.700 -0.373 0.000 0.835 44 R N 1.938 122.428 120.500 -0.016 0.000 2.739 44 R HA 0.542 4.882 4.340 0.000 0.000 0.271 44 R C -0.623 175.902 176.300 0.375 0.000 1.010 44 R CA -1.283 54.958 56.100 0.235 0.000 0.897 44 R CB 1.327 31.692 30.300 0.108 0.000 1.236 44 R HN 0.331 nan 8.270 nan 0.000 0.466 45 M N 2.134 122.024 119.600 0.485 0.000 2.246 45 M HA 0.314 4.794 4.480 0.000 0.000 0.350 45 M C -0.977 175.552 176.300 0.382 0.000 1.406 45 M CA 0.515 56.089 55.300 0.458 0.000 1.089 45 M CB 0.830 33.671 32.600 0.400 0.000 1.782 45 M HN 0.681 nan 8.290 nan 0.000 0.457 46 A N 7.673 130.631 122.820 0.230 0.000 2.386 46 A HA 0.915 5.235 4.320 0.000 0.000 0.311 46 A C -2.778 174.800 177.584 -0.010 0.000 1.068 46 A CA -1.561 50.448 52.037 -0.046 0.000 0.743 46 A CB 0.911 19.862 19.000 -0.083 0.000 1.258 46 A HN 0.644 nan 8.150 nan 0.000 0.429 47 P HA 0.255 nan 4.420 nan 0.000 0.271 47 P C -0.438 176.806 177.300 -0.092 0.000 1.216 47 P CA -0.043 63.039 63.100 -0.029 0.000 0.776 47 P CB 0.847 32.457 31.700 -0.151 0.000 0.881 48 R N 0.633 121.069 120.500 -0.107 0.000 2.549 48 R HA 0.485 4.825 4.340 0.000 0.000 0.361 48 R C 0.085 176.275 176.300 -0.183 0.000 0.969 48 R CA -0.235 55.780 56.100 -0.141 0.000 1.158 48 R CB 0.759 30.970 30.300 -0.148 0.000 1.456 48 R HN 0.549 nan 8.270 nan 0.000 0.540 49 A N 1.125 123.769 122.820 -0.293 0.000 2.475 49 A HA 0.622 4.943 4.320 0.000 0.000 0.301 49 A C -2.231 175.057 177.584 -0.494 0.000 1.059 49 A CA -1.252 50.513 52.037 -0.454 0.000 0.710 49 A CB 1.937 20.464 19.000 -0.788 0.000 1.288 49 A HN -0.199 nan 8.150 nan 0.000 0.408 50 P HA -0.111 nan 4.420 nan 0.000 0.218 50 P C 1.300 178.545 177.300 -0.092 0.000 1.149 50 P CA 1.309 64.325 63.100 -0.140 0.000 0.817 50 P CB -0.105 31.584 31.700 -0.019 0.000 0.785 51 W N -1.217 120.105 121.300 0.037 0.000 2.699 51 W HA 0.127 4.787 4.660 0.000 0.000 0.249 51 W C 1.110 177.657 176.519 0.046 0.000 1.280 51 W CA -0.158 57.204 57.345 0.029 0.000 1.345 51 W CB -1.225 28.234 29.460 -0.001 0.000 1.128 51 W HN -0.105 nan 8.180 nan 0.000 0.642 52 I N 1.609 122.059 120.570 -0.199 0.000 3.226 52 I HA -0.048 4.122 4.170 0.000 0.000 0.277 52 I C 2.209 178.467 176.117 0.235 0.000 1.243 52 I CA 0.974 62.264 61.300 -0.016 0.000 1.459 52 I CB -0.237 37.672 38.000 -0.151 0.000 1.093 52 I HN -0.139 nan 8.210 nan 0.000 0.453 53 E N 0.287 120.586 120.200 0.165 0.000 2.204 53 E HA -0.293 4.057 4.350 0.000 0.000 0.195 53 E C 1.889 178.640 176.600 0.252 0.000 0.990 53 E CA 1.315 57.836 56.400 0.201 0.000 0.821 53 E CB -0.154 29.576 29.700 0.051 0.000 0.750 53 E HN 0.696 nan 8.360 nan 0.000 0.477 54 Q N 1.005 120.925 119.800 0.201 0.000 2.369 54 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 54 Q C 0.158 176.276 176.000 0.197 0.000 0.963 54 Q CA 0.534 56.443 55.803 0.176 0.000 0.894 54 Q CB 0.009 28.830 28.738 0.138 0.000 0.965 54 Q HN 0.030 nan 8.270 nan 0.000 0.475 55 E N 1.855 122.172 120.200 0.195 0.000 2.442 55 E HA 0.123 4.473 4.350 0.000 0.000 0.262 55 E C 0.260 177.038 176.600 0.298 0.000 1.004 55 E CA 0.679 57.117 56.400 0.062 0.000 0.928 55 E CB 0.607 29.956 29.700 -0.585 0.000 0.937 55 E HN 0.381 nan 8.360 nan 0.000 0.446 56 G N 2.686 111.633 108.800 0.244 0.000 2.588 56 G HA2 0.190 4.150 3.960 0.000 0.000 0.281 56 G HA3 0.190 4.150 3.960 0.000 0.000 0.281 56 G C -1.587 173.559 174.900 0.410 0.000 1.236 56 G CA -1.010 44.270 45.100 0.300 0.000 0.969 56 G HN 0.281 nan 8.290 nan 0.000 0.504 57 P HA -0.156 nan 4.420 nan 0.000 0.216 57 P C 1.738 179.197 177.300 0.266 0.000 1.150 57 P CA 1.807 65.098 63.100 0.320 0.000 0.843 57 P CB 0.102 31.921 31.700 0.198 0.000 0.787 58 E N -1.226 119.097 120.200 0.205 0.000 2.085 58 E HA -0.277 4.073 4.350 0.000 0.000 0.194 58 E C 2.064 178.736 176.600 0.121 0.000 0.994 58 E CA 1.011 57.499 56.400 0.147 0.000 0.801 58 E CB -1.355 28.427 29.700 0.135 0.000 0.743 58 E HN 0.241 nan 8.360 nan 0.000 0.453 59 Y N 0.395 120.694 120.300 -0.003 0.000 2.070 59 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 59 Y C 1.862 177.629 175.900 -0.222 0.000 1.148 59 Y CA 2.304 60.291 58.100 -0.188 0.000 1.125 59 Y CB -0.492 37.769 38.460 -0.331 0.000 0.975 59 Y HN 0.078 nan 8.280 nan 0.000 0.492 60 W N 0.784 122.214 121.300 0.217 0.000 2.358 60 W HA -0.169 4.491 4.660 0.000 0.000 0.303 60 W C 2.190 178.715 176.519 0.010 0.000 1.208 60 W CA 1.100 58.512 57.345 0.111 0.000 1.274 60 W CB -0.442 29.123 29.460 0.176 0.000 1.138 60 W HN 0.084 nan 8.180 nan 0.000 0.515 61 D N -0.515 120.019 120.400 0.222 0.000 2.117 61 D HA -0.122 4.519 4.640 0.000 0.000 0.197 61 D C 2.392 178.701 176.300 0.016 0.000 0.987 61 D CA 1.817 55.887 54.000 0.117 0.000 0.829 61 D CB -1.129 39.733 40.800 0.103 0.000 0.961 61 D HN 0.215 nan 8.370 nan 0.000 0.460 62 G N 1.005 109.772 108.800 -0.055 0.000 2.418 62 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 62 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 62 G C 1.535 176.315 174.900 -0.200 0.000 1.158 62 G CA 0.475 45.497 45.100 -0.131 0.000 0.771 62 G HN 0.133 nan 8.290 nan 0.000 0.545 63 E N 0.519 120.543 120.200 -0.293 0.000 2.077 63 E HA -0.085 4.265 4.350 0.000 0.000 0.193 63 E C 2.768 179.281 176.600 -0.145 0.000 0.989 63 E CA 1.320 57.549 56.400 -0.286 0.000 0.800 63 E CB -0.820 28.637 29.700 -0.405 0.000 0.746 63 E HN 0.331 nan 8.360 nan 0.000 0.452 64 T N 1.273 115.813 114.554 -0.024 0.000 2.708 64 T HA -0.127 4.223 4.350 0.000 0.000 0.266 64 T C 1.956 176.611 174.700 -0.075 0.000 1.037 64 T CA 1.363 63.483 62.100 0.033 0.000 1.146 64 T CB -0.080 68.880 68.868 0.154 0.000 0.865 64 T HN -0.014 nan 8.240 nan 0.000 0.435 65 R N 1.336 121.795 120.500 -0.068 0.000 2.096 65 R HA -0.034 4.306 4.340 0.000 0.000 0.240 65 R C 2.261 178.463 176.300 -0.164 0.000 1.139 65 R CA 1.627 57.672 56.100 -0.092 0.000 0.952 65 R CB -0.889 29.370 30.300 -0.069 0.000 0.854 65 R HN 0.564 nan 8.270 nan 0.000 0.436 66 N N -0.793 117.790 118.700 -0.195 0.000 2.084 66 N HA -0.174 4.566 4.740 0.000 0.000 0.190 66 N C 1.458 176.770 175.510 -0.330 0.000 1.030 66 N CA 1.313 54.224 53.050 -0.231 0.000 0.849 66 N CB 0.061 38.413 38.487 -0.224 0.000 1.012 66 N HN 0.068 nan 8.380 nan 0.000 0.423 67 M N 1.098 120.427 119.600 -0.452 0.000 2.117 67 M HA -0.132 4.348 4.480 0.000 0.000 0.262 67 M C 1.843 177.644 176.300 -0.831 0.000 1.065 67 M CA 1.448 56.272 55.300 -0.792 0.000 1.114 67 M CB -0.855 30.909 32.600 -1.393 0.000 1.361 67 M HN 0.161 nan 8.290 nan 0.000 0.408 68 K N 0.127 120.206 120.400 -0.534 0.000 2.057 68 K HA -0.060 4.260 4.320 0.000 0.000 0.207 68 K C 2.139 178.576 176.600 -0.271 0.000 1.049 68 K CA 1.468 57.597 56.287 -0.264 0.000 0.931 68 K CB -0.262 32.194 32.500 -0.073 0.000 0.714 68 K HN 0.299 nan 8.250 nan 0.000 0.440 69 A N 1.062 123.725 122.820 -0.261 0.000 1.898 69 A HA -0.137 4.183 4.320 0.000 0.000 0.216 69 A C 2.225 179.639 177.584 -0.283 0.000 1.181 69 A CA 1.727 53.630 52.037 -0.222 0.000 0.620 69 A CB -0.485 18.409 19.000 -0.177 0.000 0.819 69 A HN 0.159 nan 8.150 nan 0.000 0.442 70 S N -0.035 115.434 115.700 -0.386 0.000 2.356 70 S HA -0.071 4.399 4.470 0.000 0.000 0.223 70 S C 2.342 176.535 174.600 -0.677 0.000 1.032 70 S CA 1.228 59.175 58.200 -0.422 0.000 1.005 70 S CB -0.524 62.375 63.200 -0.502 0.000 0.867 70 S HN 0.808 nan 8.310 nan 0.000 0.449 71 A N 1.584 123.747 122.820 -1.096 0.000 1.908 71 A HA -0.188 4.132 4.320 0.000 0.000 0.218 71 A C 2.176 179.572 177.584 -0.313 0.000 1.181 71 A CA 1.416 52.903 52.037 -0.917 0.000 0.627 71 A CB -0.609 18.117 19.000 -0.457 0.000 0.818 71 A HN 0.374 nan 8.150 nan 0.000 0.445 72 Q N -0.587 119.069 119.800 -0.241 0.000 2.084 72 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 72 Q C 2.256 178.175 176.000 -0.136 0.000 0.978 72 Q CA 2.075 57.795 55.803 -0.137 0.000 0.844 72 Q CB -1.156 27.510 28.738 -0.120 0.000 0.898 72 Q HN 0.688 nan 8.270 nan 0.000 0.426 73 T N 0.499 114.938 114.554 -0.191 0.000 2.746 73 T HA -0.143 4.207 4.350 0.000 0.000 0.267 73 T C 1.644 176.162 174.700 -0.304 0.000 1.039 73 T CA 1.262 63.211 62.100 -0.251 0.000 1.142 73 T CB -0.383 68.291 68.868 -0.323 0.000 0.866 73 T HN 0.270 nan 8.240 nan 0.000 0.444 74 Y N 1.392 121.648 120.300 -0.073 0.000 2.352 74 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 74 Y C 2.585 178.509 175.900 0.039 0.000 1.136 74 Y CA 0.609 58.733 58.100 0.040 0.000 1.227 74 Y CB -0.252 38.315 38.460 0.178 0.000 0.991 74 Y HN 0.082 nan 8.280 nan 0.000 0.545 75 R N -0.287 120.271 120.500 0.096 0.000 2.096 75 R HA -0.191 4.149 4.340 0.000 0.000 0.235 75 R C 2.036 178.341 176.300 0.009 0.000 1.127 75 R CA 1.591 57.729 56.100 0.064 0.000 0.968 75 R CB -0.216 30.107 30.300 0.037 0.000 0.861 75 R HN 0.200 nan 8.270 nan 0.000 0.440 76 E N 0.895 121.068 120.200 -0.046 0.000 2.106 76 E HA -0.131 4.219 4.350 0.000 0.000 0.192 76 E C 1.453 177.987 176.600 -0.109 0.000 0.984 76 E CA 1.273 57.626 56.400 -0.078 0.000 0.806 76 E CB -0.088 29.554 29.700 -0.098 0.000 0.750 76 E HN 0.179 nan 8.360 nan 0.000 0.458 77 N N 0.024 118.651 118.700 -0.122 0.000 2.244 77 N HA -0.105 4.635 4.740 0.000 0.000 0.183 77 N C 1.773 177.203 175.510 -0.134 0.000 1.016 77 N CA 0.766 53.723 53.050 -0.154 0.000 0.866 77 N CB -0.190 38.214 38.487 -0.138 0.000 0.980 77 N HN 0.243 nan 8.380 nan 0.000 0.430 78 L N 0.677 121.892 121.223 -0.013 0.000 2.093 78 L HA -0.077 4.264 4.340 0.000 0.000 0.208 78 L C 2.425 179.271 176.870 -0.040 0.000 1.085 78 L CA 1.021 55.882 54.840 0.035 0.000 0.755 78 L CB -0.138 42.003 42.059 0.137 0.000 0.904 78 L HN 0.100 nan 8.230 nan 0.000 0.435 79 R N -0.169 120.296 120.500 -0.058 0.000 2.092 79 R HA -0.101 4.239 4.340 0.000 0.000 0.231 79 R C 2.258 178.459 176.300 -0.166 0.000 1.119 79 R CA 1.254 57.309 56.100 -0.076 0.000 0.970 79 R CB -0.326 29.940 30.300 -0.056 0.000 0.864 79 R HN 0.334 nan 8.270 nan 0.000 0.440 80 I N 0.579 120.990 120.570 -0.264 0.000 2.179 80 I HA -0.243 3.927 4.170 0.000 0.000 0.242 80 I C 2.606 178.310 176.117 -0.689 0.000 1.088 80 I CA 1.207 62.218 61.300 -0.481 0.000 1.357 80 I CB -0.425 37.242 38.000 -0.554 0.000 1.051 80 I HN 0.162 nan 8.210 nan 0.000 0.409 81 A N 0.969 123.436 122.820 -0.588 0.000 1.940 81 A HA -0.181 4.139 4.320 0.000 0.000 0.219 81 A C 2.325 179.756 177.584 -0.255 0.000 1.176 81 A CA 1.444 53.133 52.037 -0.579 0.000 0.631 81 A CB -0.860 17.596 19.000 -0.908 0.000 0.814 81 A HN 0.393 nan 8.150 nan 0.000 0.446 82 L N -1.262 119.856 121.223 -0.175 0.000 2.012 82 L HA -0.240 4.100 4.340 0.000 0.000 0.210 82 L C 2.912 179.779 176.870 -0.005 0.000 1.073 82 L CA 1.829 56.637 54.840 -0.053 0.000 0.748 82 L CB -0.487 41.553 42.059 -0.032 0.000 0.891 82 L HN 0.379 nan 8.230 nan 0.000 0.431 83 R N -1.290 119.181 120.500 -0.050 0.000 2.081 83 R HA -0.172 4.168 4.340 0.000 0.000 0.235 83 R C 2.223 178.597 176.300 0.123 0.000 1.131 83 R CA 1.271 57.386 56.100 0.025 0.000 0.960 83 R CB -0.321 29.986 30.300 0.012 0.000 0.856 83 R HN 0.250 nan 8.270 nan 0.000 0.436 84 Y N -1.235 118.954 120.300 -0.184 0.000 2.421 84 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 84 Y C 0.974 176.587 175.900 -0.479 0.000 1.136 84 Y CA 0.413 58.305 58.100 -0.347 0.000 1.255 84 Y CB -0.125 38.047 38.460 -0.478 0.000 0.991 84 Y HN 0.094 nan 8.280 nan 0.000 0.552 85 Y N -0.446 119.912 120.300 0.097 0.000 2.557 85 Y HA 0.200 4.750 4.550 0.000 0.000 0.247 85 Y C 0.318 176.252 175.900 0.057 0.000 1.164 85 Y CA -0.822 57.325 58.100 0.078 0.000 1.218 85 Y CB -0.208 38.315 38.460 0.106 0.000 1.210 85 Y HN 0.025 nan 8.280 nan 0.000 0.529 86 N N 1.041 119.822 118.700 0.134 0.000 2.735 86 N HA -0.226 4.515 4.740 0.000 0.000 0.248 86 N C -0.572 175.000 175.510 0.105 0.000 1.083 86 N CA 0.790 53.897 53.050 0.095 0.000 0.703 86 N CB -1.365 37.170 38.487 0.079 0.000 1.005 86 N HN 0.540 nan 8.380 nan 0.000 0.550 87 Q N 0.052 119.917 119.800 0.109 0.000 2.215 87 Q HA 0.526 4.866 4.340 0.000 0.000 0.256 87 Q C 0.536 176.589 176.000 0.088 0.000 0.972 87 Q CA -0.648 55.218 55.803 0.104 0.000 0.889 87 Q CB 1.329 30.112 28.738 0.075 0.000 1.281 87 Q HN 0.377 nan 8.270 nan 0.000 0.456 88 S N -0.061 115.704 115.700 0.108 0.000 2.652 88 S HA 0.149 4.619 4.470 0.000 0.000 0.270 88 S C 0.394 175.060 174.600 0.109 0.000 1.243 88 S CA -0.607 57.648 58.200 0.091 0.000 0.999 88 S CB 0.958 64.205 63.200 0.079 0.000 0.973 88 S HN 0.663 nan 8.310 nan 0.000 0.544 89 E N 0.414 120.662 120.200 0.080 0.000 2.511 89 E HA 0.065 4.415 4.350 0.000 0.000 0.196 89 E C 1.669 178.318 176.600 0.082 0.000 1.066 89 E CA 0.511 56.959 56.400 0.081 0.000 0.871 89 E CB -0.216 29.516 29.700 0.053 0.000 0.863 89 E HN 0.758 nan 8.360 nan 0.000 0.520 90 A N 1.074 123.941 122.820 0.079 0.000 2.081 90 A HA 0.166 4.486 4.320 0.000 0.000 0.214 90 A C 1.323 178.935 177.584 0.047 0.000 1.158 90 A CA 0.595 52.666 52.037 0.055 0.000 0.724 90 A CB 0.122 19.147 19.000 0.042 0.000 0.826 90 A HN 0.219 nan 8.150 nan 0.000 0.463 91 G N -0.135 108.713 108.800 0.080 0.000 2.462 91 G HA2 0.448 4.408 3.960 0.000 0.000 0.319 91 G HA3 0.448 4.408 3.960 0.000 0.000 0.319 91 G C -0.024 174.808 174.900 -0.113 0.000 1.171 91 G CA 0.341 45.428 45.100 -0.021 0.000 0.920 91 G HN 0.569 nan 8.290 nan 0.000 0.499 92 S N 0.137 115.659 115.700 -0.297 0.000 2.480 92 S HA 0.606 5.076 4.470 0.000 0.000 0.286 92 S C -0.481 173.768 174.600 -0.585 0.000 1.180 92 S CA -0.738 57.302 58.200 -0.265 0.000 1.075 92 S CB 0.995 64.103 63.200 -0.153 0.000 0.996 92 S HN 0.646 nan 8.310 nan 0.000 0.487 93 H N 1.392 120.453 119.070 -0.016 0.000 2.946 93 H HA 0.578 5.134 4.556 0.000 0.000 0.365 93 H C -0.918 174.387 175.328 -0.039 0.000 1.197 93 H CA -0.826 55.172 56.048 -0.083 0.000 1.131 93 H CB 1.737 31.485 29.762 -0.025 0.000 1.849 93 H HN 0.583 nan 8.280 nan 0.000 0.555 94 I N 2.444 123.018 120.570 0.006 0.000 2.533 94 I HA 0.294 4.464 4.170 0.000 0.000 0.290 94 I C -0.374 175.815 176.117 0.121 0.000 1.056 94 I CA -0.486 60.846 61.300 0.052 0.000 1.057 94 I CB 2.253 40.252 38.000 -0.003 0.000 1.240 94 I HN 0.220 nan 8.210 nan 0.000 0.423 95 I N 5.641 126.340 120.570 0.216 0.000 2.377 95 I HA 0.363 4.533 4.170 0.000 0.000 0.293 95 I C -0.633 175.587 176.117 0.172 0.000 0.987 95 I CA -0.505 60.948 61.300 0.255 0.000 1.185 95 I CB 1.750 39.951 38.000 0.336 0.000 1.341 95 I HN 0.531 nan 8.210 nan 0.000 0.455 96 Q N 4.740 124.642 119.800 0.169 0.000 2.365 96 Q HA 0.737 5.077 4.340 0.000 0.000 0.269 96 Q C -1.224 174.878 176.000 0.169 0.000 1.061 96 Q CA -0.687 55.200 55.803 0.139 0.000 0.816 96 Q CB 3.437 32.252 28.738 0.128 0.000 1.325 96 Q HN 0.438 nan 8.270 nan 0.000 0.446 97 V N 2.786 122.776 119.914 0.126 0.000 2.841 97 V HA 0.778 4.898 4.120 0.000 0.000 0.310 97 V C -1.742 174.366 176.094 0.024 0.000 1.090 97 V CA -0.671 61.705 62.300 0.127 0.000 0.930 97 V CB 2.185 34.087 31.823 0.132 0.000 1.014 97 V HN 0.842 nan 8.190 nan 0.000 0.425 98 M N 7.836 127.457 119.600 0.034 0.000 2.327 98 M HA 0.619 5.099 4.480 0.000 0.000 0.298 98 M C -2.103 174.173 176.300 -0.041 0.000 1.065 98 M CA -0.414 54.768 55.300 -0.197 0.000 0.916 98 M CB 1.798 34.310 32.600 -0.146 0.000 1.630 98 M HN 0.929 nan 8.290 nan 0.000 0.442 99 Y N 1.712 121.895 120.300 -0.195 0.000 2.655 99 Y HA 0.936 5.486 4.550 0.000 0.000 0.336 99 Y C -0.458 175.487 175.900 0.074 0.000 1.154 99 Y CA -0.285 57.816 58.100 0.003 0.000 1.055 99 Y CB 1.070 39.554 38.460 0.040 0.000 1.295 99 Y HN 1.043 nan 8.280 nan 0.000 0.465 100 G N -0.641 108.420 108.800 0.435 0.000 2.352 100 G HA2 0.418 4.378 3.960 0.000 0.000 0.283 100 G HA3 0.418 4.378 3.960 0.000 0.000 0.283 100 G C -1.613 173.497 174.900 0.350 0.000 1.308 100 G CA -0.493 44.843 45.100 0.393 0.000 0.892 100 G HN 1.639 nan 8.290 nan 0.000 0.504 101 c N -0.779 117.983 118.600 0.270 0.000 2.802 101 c HA 0.899 5.469 4.570 0.000 0.000 0.307 101 c C -1.163 173.045 174.090 0.196 0.000 1.222 101 c CA -1.286 55.168 56.329 0.209 0.000 1.580 101 c CB 1.688 44.263 42.510 0.108 0.000 2.119 101 c HN 0.732 nan 8.230 nan 0.000 0.479 102 D N 1.395 121.899 120.400 0.174 0.000 2.256 102 D HA 0.623 5.263 4.640 0.000 0.000 0.246 102 D C -0.206 176.147 176.300 0.088 0.000 1.042 102 D CA -0.060 54.023 54.000 0.139 0.000 0.841 102 D CB 2.108 43.001 40.800 0.154 0.000 1.223 102 D HN 0.873 nan 8.370 nan 0.000 0.470 103 V N -1.253 118.713 119.914 0.087 0.000 2.823 103 V HA 0.943 5.063 4.120 0.000 0.000 0.312 103 V C 0.492 176.617 176.094 0.052 0.000 1.072 103 V CA -0.791 61.547 62.300 0.062 0.000 0.937 103 V CB 1.604 33.465 31.823 0.063 0.000 1.013 103 V HN 0.492 nan 8.190 nan 0.000 0.430 104 G N 2.059 110.877 108.800 0.029 0.000 2.588 104 G HA2 0.540 4.500 3.960 0.000 0.000 0.281 104 G HA3 0.540 4.500 3.960 0.000 0.000 0.281 104 G C -1.659 173.259 174.900 0.028 0.000 1.236 104 G CA -1.199 43.909 45.100 0.013 0.000 0.969 104 G HN 0.637 nan 8.290 nan 0.000 0.504 105 P HA -0.126 nan 4.420 nan 0.000 0.217 105 P C 1.175 178.491 177.300 0.026 0.000 1.151 105 P CA 1.666 64.781 63.100 0.025 0.000 0.849 105 P CB 0.156 31.859 31.700 0.004 0.000 0.787 106 D N -2.292 118.115 120.400 0.012 0.000 2.328 106 D HA 0.072 4.712 4.640 0.000 0.000 0.226 106 D C 1.361 177.660 176.300 -0.002 0.000 1.066 106 D CA 0.603 54.604 54.000 0.002 0.000 0.861 106 D CB -0.883 39.914 40.800 -0.005 0.000 0.912 106 D HN 0.236 nan 8.370 nan 0.000 0.521 107 G N 0.695 109.502 108.800 0.011 0.000 2.184 107 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 107 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 107 G C 0.281 175.178 174.900 -0.006 0.000 0.975 107 G CA 0.017 45.119 45.100 0.002 0.000 0.642 107 G HN 0.453 nan 8.290 nan 0.000 0.536 108 R N -0.558 119.939 120.500 -0.004 0.000 2.459 108 R HA 0.516 4.856 4.340 0.000 0.000 0.281 108 R C 0.519 176.817 176.300 -0.003 0.000 1.050 108 R CA -0.915 55.179 56.100 -0.010 0.000 1.055 108 R CB 0.962 31.255 30.300 -0.012 0.000 1.045 108 R HN 0.248 nan 8.270 nan 0.000 0.495 109 L N 3.306 124.524 121.223 -0.009 0.000 2.628 109 L HA -0.078 4.263 4.340 0.000 0.000 0.274 109 L C 0.523 177.390 176.870 -0.006 0.000 1.209 109 L CA 0.876 55.713 54.840 -0.005 0.000 0.930 109 L CB 0.220 42.268 42.059 -0.017 0.000 1.183 109 L HN 0.673 nan 8.230 nan 0.000 0.492 110 L N 4.848 126.074 121.223 0.005 0.000 2.221 110 L HA 0.226 4.566 4.340 0.000 0.000 0.202 110 L C 0.749 177.609 176.870 -0.016 0.000 1.074 110 L CA 0.381 55.221 54.840 0.000 0.000 0.795 110 L CB -0.147 41.921 42.059 0.015 0.000 0.960 110 L HN 0.831 nan 8.230 nan 0.000 0.458 111 R N -1.230 119.259 120.500 -0.019 0.000 2.753 111 R HA 0.527 4.867 4.340 0.000 0.000 0.272 111 R C -1.088 175.130 176.300 -0.137 0.000 1.034 111 R CA -0.534 55.508 56.100 -0.096 0.000 0.869 111 R CB 0.579 30.799 30.300 -0.134 0.000 1.264 111 R HN -0.113 nan 8.270 nan 0.000 0.481 112 G N 0.855 109.514 108.800 -0.236 0.000 2.454 112 G HA2 0.663 4.623 3.960 0.000 0.000 0.329 112 G HA3 0.663 4.623 3.960 0.000 0.000 0.329 112 G C -1.238 173.418 174.900 -0.406 0.000 1.177 112 G CA -0.569 44.429 45.100 -0.170 0.000 0.951 112 G HN 0.562 nan 8.290 nan 0.000 0.485 113 H N 0.064 119.190 119.070 0.093 0.000 2.806 113 H HA 0.473 5.029 4.556 0.000 0.000 0.367 113 H C -1.685 173.739 175.328 0.160 0.000 1.136 113 H CA -0.553 55.555 56.048 0.101 0.000 1.178 113 H CB 3.013 32.825 29.762 0.085 0.000 1.718 113 H HN 0.574 nan 8.280 nan 0.000 0.540 114 D N 1.988 122.550 120.400 0.270 0.000 2.452 114 D HA 0.149 4.789 4.640 0.000 0.000 0.226 114 D C -1.160 175.341 176.300 0.335 0.000 1.366 114 D CA -0.250 53.932 54.000 0.303 0.000 0.986 114 D CB 1.202 42.155 40.800 0.255 0.000 1.420 114 D HN 0.400 nan 8.370 nan 0.000 0.583 115 Q N 1.468 121.457 119.800 0.315 0.000 2.372 115 Q HA 0.691 5.031 4.340 0.000 0.000 0.273 115 Q C -1.120 175.075 176.000 0.326 0.000 1.078 115 Q CA -0.995 54.999 55.803 0.318 0.000 0.806 115 Q CB 2.361 31.246 28.738 0.246 0.000 1.332 115 Q HN 0.362 nan 8.270 nan 0.000 0.435 116 S N 0.515 116.439 115.700 0.374 0.000 2.536 116 S HA 0.863 5.334 4.470 0.000 0.000 0.298 116 S C -1.229 173.589 174.600 0.364 0.000 1.083 116 S CA -0.676 57.755 58.200 0.385 0.000 0.995 116 S CB 1.829 65.327 63.200 0.496 0.000 1.058 116 S HN 0.664 nan 8.310 nan 0.000 0.488 117 A N 1.673 124.677 122.820 0.308 0.000 2.413 117 A HA 0.790 5.110 4.320 0.000 0.000 0.307 117 A C -1.983 175.772 177.584 0.285 0.000 1.087 117 A CA -0.545 51.665 52.037 0.287 0.000 0.750 117 A CB 1.145 20.263 19.000 0.196 0.000 1.296 117 A HN 0.758 nan 8.150 nan 0.000 0.423 118 Y N 1.136 121.503 120.300 0.111 0.000 2.331 118 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 118 Y C -0.264 175.642 175.900 0.009 0.000 0.960 118 Y CA -0.871 57.236 58.100 0.011 0.000 1.130 118 Y CB 1.160 39.574 38.460 -0.076 0.000 1.164 118 Y HN 0.888 nan 8.280 nan 0.000 0.458 119 D N 4.408 124.554 120.400 -0.424 0.000 2.751 119 D HA -0.187 4.453 4.640 0.000 0.000 0.233 119 D C 1.162 177.384 176.300 -0.130 0.000 1.149 119 D CA 1.963 55.759 54.000 -0.339 0.000 0.682 119 D CB -1.191 39.323 40.800 -0.477 0.000 1.068 119 D HN 1.270 nan 8.370 nan 0.000 0.429 120 G N -0.721 108.054 108.800 -0.042 0.000 2.159 120 G HA2 -0.362 3.598 3.960 0.000 0.000 0.256 120 G HA3 -0.362 3.598 3.960 0.000 0.000 0.256 120 G C 0.293 175.215 174.900 0.038 0.000 0.977 120 G CA 0.691 45.794 45.100 0.005 0.000 0.652 120 G HN 0.540 nan 8.290 nan 0.000 0.531 121 K N 0.700 121.137 120.400 0.062 0.000 2.207 121 K HA 0.406 4.726 4.320 0.000 0.000 0.255 121 K C -0.619 176.087 176.600 0.176 0.000 0.941 121 K CA -0.850 55.497 56.287 0.101 0.000 0.825 121 K CB 0.818 33.372 32.500 0.088 0.000 1.119 121 K HN 0.032 nan 8.250 nan 0.000 0.430 122 D N 2.443 122.944 120.400 0.167 0.000 2.571 122 D HA -0.110 4.530 4.640 0.000 0.000 0.231 122 D C 0.185 176.656 176.300 0.284 0.000 1.133 122 D CA 0.740 54.864 54.000 0.207 0.000 0.862 122 D CB 0.335 41.227 40.800 0.154 0.000 1.179 122 D HN 0.460 nan 8.370 nan 0.000 0.474 123 Y N 2.584 122.994 120.300 0.182 0.000 2.624 123 Y HA 0.416 4.966 4.550 0.000 0.000 0.260 123 Y C 0.158 176.143 175.900 0.142 0.000 1.090 123 Y CA 0.081 58.292 58.100 0.185 0.000 1.347 123 Y CB 0.587 39.177 38.460 0.216 0.000 1.349 123 Y HN 0.431 nan 8.280 nan 0.000 0.502 124 I N 0.568 121.252 120.570 0.190 0.000 2.913 124 I HA 0.658 4.828 4.170 0.000 0.000 0.302 124 I C -1.866 174.467 176.117 0.359 0.000 1.246 124 I CA -1.104 60.274 61.300 0.130 0.000 1.010 124 I CB 2.132 40.088 38.000 -0.074 0.000 1.259 124 I HN 0.178 nan 8.210 nan 0.000 0.434 125 A N 5.918 128.987 122.820 0.415 0.000 2.455 125 A HA 0.632 4.952 4.320 0.000 0.000 0.300 125 A C -1.603 176.261 177.584 0.467 0.000 1.040 125 A CA -0.523 51.768 52.037 0.423 0.000 0.697 125 A CB 1.628 20.783 19.000 0.259 0.000 1.265 125 A HN 0.634 nan 8.150 nan 0.000 0.407 126 L N 2.341 123.743 121.223 0.298 0.000 2.462 126 L HA 0.223 4.563 4.340 0.000 0.000 0.272 126 L C 0.146 176.939 176.870 -0.129 0.000 1.166 126 L CA 0.125 54.816 54.840 -0.247 0.000 0.880 126 L CB -0.053 41.787 42.059 -0.365 0.000 1.142 126 L HN 0.712 nan 8.230 nan 0.000 0.473 127 N N 3.200 121.781 118.700 -0.199 0.000 2.399 127 N HA -0.021 4.719 4.740 0.000 0.000 0.250 127 N C 0.716 176.146 175.510 -0.134 0.000 1.272 127 N CA -0.101 52.882 53.050 -0.111 0.000 0.928 127 N CB 0.489 38.919 38.487 -0.095 0.000 1.158 127 N HN 0.709 nan 8.380 nan 0.000 0.463 128 E N 0.141 120.284 120.200 -0.095 0.000 2.265 128 E HA -0.204 4.146 4.350 0.000 0.000 0.196 128 E C 0.321 176.854 176.600 -0.111 0.000 0.996 128 E CA 0.967 57.301 56.400 -0.110 0.000 0.832 128 E CB 0.080 29.731 29.700 -0.081 0.000 0.756 128 E HN 0.547 nan 8.360 nan 0.000 0.491 129 D N 0.322 120.659 120.400 -0.105 0.000 2.350 129 D HA -0.201 4.439 4.640 0.000 0.000 0.216 129 D C 1.031 177.257 176.300 -0.123 0.000 0.968 129 D CA 0.485 54.425 54.000 -0.099 0.000 0.894 129 D CB -0.447 40.302 40.800 -0.084 0.000 0.909 129 D HN 0.368 nan 8.370 nan 0.000 0.520 130 L N -0.831 120.292 121.223 -0.168 0.000 3.843 130 L HA -0.256 4.084 4.340 0.000 0.000 0.411 130 L C 0.456 177.196 176.870 -0.216 0.000 1.205 130 L CA 0.592 55.315 54.840 -0.195 0.000 0.945 130 L CB -2.440 39.544 42.059 -0.124 0.000 1.929 130 L HN 0.103 nan 8.230 nan 0.000 0.934 131 S N -2.655 112.896 115.700 -0.248 0.000 2.692 131 S HA 0.156 4.626 4.470 0.000 0.000 0.269 131 S C 0.487 174.941 174.600 -0.243 0.000 1.080 131 S CA 0.342 58.425 58.200 -0.194 0.000 1.058 131 S CB 1.082 64.221 63.200 -0.102 0.000 0.982 131 S HN 0.617 nan 8.310 nan 0.000 0.534 132 S N -0.066 115.444 115.700 -0.317 0.000 2.671 132 S HA 0.820 5.290 4.470 0.000 0.000 0.299 132 S C -1.763 172.570 174.600 -0.446 0.000 1.116 132 S CA -0.859 57.189 58.200 -0.253 0.000 0.912 132 S CB 1.214 64.376 63.200 -0.063 0.000 1.130 132 S HN 0.376 nan 8.310 nan 0.000 0.501 133 W N -0.050 121.292 121.300 0.071 0.000 2.761 133 W HA 0.604 5.264 4.660 0.000 0.000 0.340 133 W C -0.610 175.936 176.519 0.045 0.000 1.072 133 W CA -0.579 56.817 57.345 0.084 0.000 1.215 133 W CB 2.146 31.674 29.460 0.114 0.000 1.420 133 W HN 0.567 nan 8.180 nan 0.000 0.519 134 T N 2.419 117.151 114.554 0.296 0.000 2.772 134 T HA 0.632 4.982 4.350 0.000 0.000 0.288 134 T C -0.311 174.467 174.700 0.131 0.000 0.994 134 T CA -0.441 61.759 62.100 0.167 0.000 0.951 134 T CB 0.742 69.680 68.868 0.116 0.000 0.933 134 T HN 0.483 nan 8.240 nan 0.000 0.447 135 A N 2.142 124.987 122.820 0.042 0.000 2.301 135 A HA 0.759 5.079 4.320 0.000 0.000 0.312 135 A C 1.279 178.828 177.584 -0.058 0.000 1.182 135 A CA -0.580 51.410 52.037 -0.079 0.000 0.826 135 A CB 0.581 19.486 19.000 -0.158 0.000 1.134 135 A HN 0.945 nan 8.150 nan 0.000 0.501 136 A N 1.849 124.624 122.820 -0.075 0.000 2.072 136 A HA 0.358 4.678 4.320 0.000 0.000 0.216 136 A C 0.570 178.156 177.584 0.004 0.000 1.156 136 A CA 1.583 53.620 52.037 -0.000 0.000 0.701 136 A CB -0.333 18.703 19.000 0.059 0.000 0.816 136 A HN 0.970 nan 8.150 nan 0.000 0.458 137 D N -4.788 115.585 120.400 -0.045 0.000 2.768 137 D HA 0.204 4.844 4.640 0.000 0.000 0.327 137 D C 0.595 176.837 176.300 -0.097 0.000 1.302 137 D CA 0.303 54.294 54.000 -0.016 0.000 0.897 137 D CB -0.177 40.681 40.800 0.097 0.000 1.420 137 D HN -0.039 nan 8.370 nan 0.000 0.494 138 T N -3.106 111.394 114.554 -0.089 0.000 2.915 138 T HA 0.065 4.415 4.350 0.000 0.000 0.269 138 T C 1.827 176.370 174.700 -0.263 0.000 1.071 138 T CA 1.345 63.352 62.100 -0.155 0.000 1.132 138 T CB -0.563 68.231 68.868 -0.123 0.000 0.878 138 T HN 0.578 nan 8.240 nan 0.000 0.479 139 A N 2.075 124.721 122.820 -0.291 0.000 1.855 139 A HA 0.395 4.715 4.320 0.000 0.000 0.215 139 A C 2.846 180.209 177.584 -0.368 0.000 1.191 139 A CA 1.669 53.451 52.037 -0.425 0.000 0.613 139 A CB -1.462 17.158 19.000 -0.634 0.000 0.829 139 A HN 0.732 nan 8.150 nan 0.000 0.442 140 A N -0.784 121.757 122.820 -0.466 0.000 2.019 140 A HA -0.203 4.117 4.320 0.000 0.000 0.219 140 A C 2.047 179.322 177.584 -0.516 0.000 1.164 140 A CA 1.659 53.193 52.037 -0.838 0.000 0.644 140 A CB -0.553 17.761 19.000 -1.144 0.000 0.805 140 A HN 0.680 nan 8.150 nan 0.000 0.449 141 Q N -0.640 118.943 119.800 -0.361 0.000 2.170 141 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 141 Q C 1.821 177.636 176.000 -0.308 0.000 0.976 141 Q CA 1.080 56.717 55.803 -0.278 0.000 0.858 141 Q CB -0.222 28.396 28.738 -0.199 0.000 0.907 141 Q HN 0.607 nan 8.270 nan 0.000 0.433 142 I N 0.343 120.681 120.570 -0.386 0.000 2.179 142 I HA -0.238 3.932 4.170 0.000 0.000 0.242 142 I C 2.055 177.957 176.117 -0.360 0.000 1.088 142 I CA 1.252 62.305 61.300 -0.411 0.000 1.357 142 I CB -0.886 36.690 38.000 -0.708 0.000 1.051 142 I HN 0.212 nan 8.210 nan 0.000 0.409 143 I N 0.616 120.948 120.570 -0.396 0.000 2.226 143 I HA -0.289 3.881 4.170 0.000 0.000 0.245 143 I C 2.701 178.329 176.117 -0.814 0.000 1.100 143 I CA 1.284 62.207 61.300 -0.628 0.000 1.374 143 I CB -1.020 36.549 38.000 -0.718 0.000 1.057 143 I HN 0.327 nan 8.210 nan 0.000 0.413 144 Q N 0.749 120.183 119.800 -0.610 0.000 2.061 144 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 144 Q C 2.439 178.294 176.000 -0.240 0.000 0.984 144 Q CA 1.850 57.384 55.803 -0.449 0.000 0.846 144 Q CB -0.035 28.562 28.738 -0.235 0.000 0.902 144 Q HN 0.428 nan 8.270 nan 0.000 0.421 145 R N 0.092 120.476 120.500 -0.194 0.000 2.081 145 R HA -0.123 4.217 4.340 0.000 0.000 0.235 145 R C 2.435 178.700 176.300 -0.057 0.000 1.131 145 R CA 1.769 57.811 56.100 -0.096 0.000 0.960 145 R CB -0.121 30.115 30.300 -0.106 0.000 0.856 145 R HN 0.221 nan 8.270 nan 0.000 0.436 146 K N -0.547 119.790 120.400 -0.105 0.000 2.057 146 K HA -0.165 4.155 4.320 0.000 0.000 0.207 146 K C 1.833 178.538 176.600 0.175 0.000 1.049 146 K CA 1.304 57.595 56.287 0.007 0.000 0.931 146 K CB -0.085 32.404 32.500 -0.020 0.000 0.714 146 K HN 0.223 nan 8.250 nan 0.000 0.440 147 W N 1.805 123.003 121.300 -0.169 0.000 2.436 147 W HA -0.022 4.638 4.660 0.000 0.000 0.284 147 W C 1.745 178.266 176.519 0.003 0.000 1.225 147 W CA 0.400 57.640 57.345 -0.174 0.000 1.271 147 W CB -0.608 28.525 29.460 -0.545 0.000 1.114 147 W HN 0.200 nan 8.180 nan 0.000 0.559 148 E N 0.112 120.452 120.200 0.233 0.000 2.051 148 E HA -0.151 4.199 4.350 0.000 0.000 0.192 148 E C 2.353 179.044 176.600 0.152 0.000 0.991 148 E CA 1.554 58.092 56.400 0.229 0.000 0.799 148 E CB -0.462 29.342 29.700 0.174 0.000 0.748 148 E HN 0.105 nan 8.360 nan 0.000 0.449 149 A N 1.257 124.143 122.820 0.109 0.000 1.933 149 A HA -0.078 4.242 4.320 0.000 0.000 0.218 149 A C 2.233 179.864 177.584 0.078 0.000 1.175 149 A CA 1.689 53.771 52.037 0.075 0.000 0.628 149 A CB -0.376 18.655 19.000 0.051 0.000 0.814 149 A HN 0.272 nan 8.150 nan 0.000 0.444 150 A N -1.784 121.096 122.820 0.099 0.000 2.275 150 A HA 0.369 4.689 4.320 0.000 0.000 0.212 150 A C 0.987 178.610 177.584 0.065 0.000 1.201 150 A CA 0.259 52.338 52.037 0.070 0.000 0.843 150 A CB -0.274 18.766 19.000 0.066 0.000 0.873 150 A HN 0.456 nan 8.150 nan 0.000 0.492 151 R N -1.396 119.166 120.500 0.104 0.000 3.416 151 R HA -0.163 4.178 4.340 0.000 0.000 0.263 151 R C 0.678 177.034 176.300 0.095 0.000 1.053 151 R CA 0.467 56.631 56.100 0.107 0.000 0.705 151 R CB -2.421 27.916 30.300 0.063 0.000 1.124 151 R HN 0.334 nan 8.270 nan 0.000 0.444 152 V N -0.320 119.666 119.914 0.120 0.000 2.407 152 V HA -0.310 3.810 4.120 0.000 0.000 0.248 152 V C 2.648 178.837 176.094 0.157 0.000 1.055 152 V CA 2.333 64.653 62.300 0.034 0.000 1.049 152 V CB -0.446 31.232 31.823 -0.243 0.000 0.662 152 V HN 0.699 nan 8.190 nan 0.000 0.455 153 A N -0.063 122.950 122.820 0.321 0.000 1.940 153 A HA -0.270 4.050 4.320 0.000 0.000 0.219 153 A C 2.112 179.696 177.584 -0.001 0.000 1.176 153 A CA 2.062 54.148 52.037 0.081 0.000 0.631 153 A CB -0.491 18.445 19.000 -0.108 0.000 0.814 153 A HN 0.575 nan 8.150 nan 0.000 0.446 154 E N -0.127 120.089 120.200 0.028 0.000 2.153 154 E HA -0.197 4.153 4.350 0.000 0.000 0.194 154 E C 2.242 178.844 176.600 0.005 0.000 0.988 154 E CA 1.519 57.924 56.400 0.007 0.000 0.811 154 E CB -0.197 29.513 29.700 0.017 0.000 0.746 154 E HN 0.769 nan 8.360 nan 0.000 0.466 155 Q N -0.282 119.519 119.800 0.001 0.000 2.046 155 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 155 Q C 2.049 178.050 176.000 0.002 0.000 0.975 155 Q CA 0.872 56.667 55.803 -0.013 0.000 0.836 155 Q CB -0.078 28.628 28.738 -0.053 0.000 0.896 155 Q HN 0.198 nan 8.270 nan 0.000 0.428 156 L N 0.650 121.867 121.223 -0.009 0.000 2.046 156 L HA -0.190 4.150 4.340 0.000 0.000 0.208 156 L C 2.464 179.372 176.870 0.063 0.000 1.077 156 L CA 1.681 56.531 54.840 0.017 0.000 0.747 156 L CB -0.540 41.512 42.059 -0.012 0.000 0.896 156 L HN 0.132 nan 8.230 nan 0.000 0.432 157 R N -0.471 120.034 120.500 0.007 0.000 2.091 157 R HA -0.214 4.127 4.340 0.000 0.000 0.238 157 R C 2.217 178.530 176.300 0.022 0.000 1.136 157 R CA 1.535 57.633 56.100 -0.003 0.000 0.959 157 R CB -0.298 29.983 30.300 -0.032 0.000 0.856 157 R HN 0.370 nan 8.270 nan 0.000 0.437 158 A N -0.002 122.840 122.820 0.037 0.000 1.902 158 A HA -0.229 4.091 4.320 0.000 0.000 0.217 158 A C 2.010 179.641 177.584 0.078 0.000 1.181 158 A CA 1.453 53.517 52.037 0.045 0.000 0.623 158 A CB -0.847 18.179 19.000 0.043 0.000 0.818 158 A HN 0.653 nan 8.150 nan 0.000 0.443 159 Y N 0.449 120.744 120.300 -0.010 0.000 2.133 159 Y HA -0.099 4.451 4.550 0.000 0.000 0.287 159 Y C 1.916 177.843 175.900 0.046 0.000 1.134 159 Y CA 1.798 59.904 58.100 0.010 0.000 1.133 159 Y CB -0.386 38.056 38.460 -0.030 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.502 160 L N 0.127 121.327 121.223 -0.038 0.000 2.083 160 L HA -0.189 4.151 4.340 0.000 0.000 0.209 160 L C 2.174 178.976 176.870 -0.113 0.000 1.083 160 L CA 1.818 56.592 54.840 -0.111 0.000 0.752 160 L CB -0.494 41.591 42.059 0.044 0.000 0.899 160 L HN 0.287 nan 8.230 nan 0.000 0.433 161 E N -0.550 119.611 120.200 -0.065 0.000 2.371 161 E HA -0.014 4.336 4.350 0.000 0.000 0.194 161 E C 1.645 178.213 176.600 -0.054 0.000 1.012 161 E CA 0.539 56.909 56.400 -0.049 0.000 0.860 161 E CB 0.178 29.860 29.700 -0.030 0.000 0.811 161 E HN 0.544 nan 8.360 nan 0.000 0.502 162 G N 0.683 109.443 108.800 -0.067 0.000 2.583 162 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 162 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 162 G C 1.170 176.043 174.900 -0.045 0.000 2.072 162 G CA -0.379 44.699 45.100 -0.037 0.000 0.745 162 G HN -0.023 nan 8.290 nan 0.000 0.762 163 L N 0.289 121.504 121.223 -0.014 0.000 2.081 163 L HA -0.169 4.171 4.340 0.000 0.000 0.212 163 L C 2.982 179.863 176.870 0.017 0.000 1.080 163 L CA 1.183 56.089 54.840 0.111 0.000 0.754 163 L CB -0.463 41.727 42.059 0.218 0.000 0.893 163 L HN 0.481 nan 8.230 nan 0.000 0.433 164 c N -0.620 117.728 118.600 -0.420 0.000 2.436 164 c HA -0.134 4.436 4.570 0.000 0.000 0.277 164 c C 2.773 176.838 174.090 -0.042 0.000 1.241 164 c CA 0.986 57.110 56.329 -0.341 0.000 1.721 164 c CB -0.433 41.723 42.510 -0.590 0.000 2.043 164 c HN 0.370 nan 8.230 nan 0.000 0.472 165 V N 0.619 120.491 119.914 -0.070 0.000 2.453 165 V HA -0.153 3.967 4.120 0.000 0.000 0.247 165 V C 2.344 178.406 176.094 -0.054 0.000 1.048 165 V CA 2.261 64.540 62.300 -0.034 0.000 1.049 165 V CB -0.775 31.024 31.823 -0.039 0.000 0.672 165 V HN 0.600 nan 8.190 nan 0.000 0.457 166 E N -1.002 119.164 120.200 -0.057 0.000 2.072 166 E HA -0.232 4.118 4.350 0.000 0.000 0.191 166 E C 2.029 178.456 176.600 -0.290 0.000 0.985 166 E CA 1.712 58.021 56.400 -0.153 0.000 0.801 166 E CB -0.207 29.409 29.700 -0.139 0.000 0.750 166 E HN 0.698 nan 8.360 nan 0.000 0.452 167 W N 0.629 121.799 121.300 -0.217 0.000 2.418 167 W HA -0.064 4.596 4.660 0.000 0.000 0.292 167 W C 2.120 178.234 176.519 -0.675 0.000 1.213 167 W CA 0.196 57.276 57.345 -0.441 0.000 1.283 167 W CB -0.464 28.827 29.460 -0.282 0.000 1.119 167 W HN 0.111 nan 8.180 nan 0.000 0.542 168 L N 1.222 122.380 121.223 -0.108 0.000 2.013 168 L HA -0.198 4.142 4.340 0.000 0.000 0.212 168 L C 2.316 179.085 176.870 -0.169 0.000 1.073 168 L CA 1.963 56.767 54.840 -0.058 0.000 0.753 168 L CB -0.877 41.215 42.059 0.056 0.000 0.890 168 L HN -0.052 nan 8.230 nan 0.000 0.432 169 R N -0.864 119.526 120.500 -0.183 0.000 2.081 169 R HA -0.182 4.158 4.340 0.000 0.000 0.235 169 R C 2.467 178.616 176.300 -0.252 0.000 1.131 169 R CA 1.598 57.581 56.100 -0.195 0.000 0.960 169 R CB -0.471 29.729 30.300 -0.166 0.000 0.856 169 R HN 0.433 nan 8.270 nan 0.000 0.436 170 R N 0.216 120.503 120.500 -0.355 0.000 2.073 170 R HA -0.184 4.156 4.340 0.000 0.000 0.234 170 R C 1.867 178.041 176.300 -0.211 0.000 1.134 170 R CA 1.666 57.551 56.100 -0.358 0.000 0.952 170 R CB -0.246 29.701 30.300 -0.590 0.000 0.850 170 R HN 0.196 nan 8.270 nan 0.000 0.433 171 Y N 0.950 121.136 120.300 -0.191 0.000 2.224 171 Y HA -0.150 4.401 4.550 0.000 0.000 0.289 171 Y C 2.224 177.757 175.900 -0.612 0.000 1.146 171 Y CA 0.785 58.665 58.100 -0.366 0.000 1.182 171 Y CB -0.693 37.520 38.460 -0.412 0.000 0.983 171 Y HN 0.060 nan 8.280 nan 0.000 0.524 172 L N -0.397 120.631 121.223 -0.325 0.000 2.083 172 L HA -0.199 4.142 4.340 0.000 0.000 0.209 172 L C 2.477 179.154 176.870 -0.323 0.000 1.083 172 L CA 1.645 56.239 54.840 -0.409 0.000 0.752 172 L CB -0.354 41.466 42.059 -0.398 0.000 0.899 172 L HN 0.131 nan 8.230 nan 0.000 0.433 173 E N 0.765 120.823 120.200 -0.236 0.000 2.046 173 E HA -0.182 4.168 4.350 0.000 0.000 0.190 173 E C 1.781 178.292 176.600 -0.148 0.000 0.982 173 E CA 1.661 57.960 56.400 -0.169 0.000 0.800 173 E CB -0.156 29.461 29.700 -0.138 0.000 0.756 173 E HN 0.430 nan 8.360 nan 0.000 0.449 174 N N -0.792 117.831 118.700 -0.128 0.000 2.223 174 N HA -0.086 4.654 4.740 0.000 0.000 0.185 174 N C 1.140 176.600 175.510 -0.083 0.000 1.016 174 N CA 0.883 53.911 53.050 -0.036 0.000 0.863 174 N CB -0.110 38.441 38.487 0.105 0.000 0.983 174 N HN 0.222 nan 8.380 nan 0.000 0.429 175 G N 1.166 109.729 108.800 -0.395 0.000 3.609 175 G HA2 -0.000 3.960 3.960 0.000 0.000 0.280 175 G HA3 -0.000 3.960 3.960 0.000 0.000 0.280 175 G C 1.039 175.723 174.900 -0.361 0.000 1.155 175 G CA -0.386 44.355 45.100 -0.598 0.000 0.876 175 G HN 0.312 nan 8.290 nan 0.000 0.535 176 K N 0.303 120.573 120.400 -0.217 0.000 2.152 176 K HA -0.091 4.230 4.320 0.000 0.000 0.206 176 K C 1.561 178.110 176.600 -0.085 0.000 1.048 176 K CA 1.437 57.636 56.287 -0.148 0.000 0.933 176 K CB -0.085 32.354 32.500 -0.101 0.000 0.721 176 K HN 0.315 nan 8.250 nan 0.000 0.447 177 E N 0.361 120.528 120.200 -0.056 0.000 2.268 177 E HA -0.115 4.235 4.350 0.000 0.000 0.195 177 E C 1.442 178.032 176.600 -0.016 0.000 0.995 177 E CA 1.683 58.073 56.400 -0.017 0.000 0.836 177 E CB 0.135 29.839 29.700 0.007 0.000 0.763 177 E HN 0.745 nan 8.360 nan 0.000 0.491 178 T N -2.483 112.045 114.554 -0.044 0.000 3.125 178 T HA 0.127 4.477 4.350 0.000 0.000 0.252 178 T C 1.894 176.547 174.700 -0.079 0.000 0.981 178 T CA -0.362 61.703 62.100 -0.058 0.000 1.069 178 T CB -0.384 68.474 68.868 -0.017 0.000 1.091 178 T HN -0.029 nan 8.240 nan 0.000 0.460 179 L N 0.861 122.014 121.223 -0.116 0.000 2.201 179 L HA 0.091 4.431 4.340 0.000 0.000 0.212 179 L C 2.201 179.114 176.870 0.071 0.000 1.105 179 L CA 1.227 56.033 54.840 -0.057 0.000 0.775 179 L CB -0.560 41.321 42.059 -0.296 0.000 0.913 179 L HN 0.341 nan 8.230 nan 0.000 0.440 180 Q N -0.088 119.720 119.800 0.013 0.000 2.201 180 Q HA 0.172 4.512 4.340 0.000 0.000 0.236 180 Q C 0.047 176.117 176.000 0.116 0.000 0.857 180 Q CA -0.089 55.772 55.803 0.096 0.000 1.025 180 Q CB 0.658 29.401 28.738 0.009 0.000 1.124 180 Q HN 0.227 nan 8.270 nan 0.000 0.473 181 R N 0.783 121.363 120.500 0.134 0.000 2.439 181 R HA 0.579 4.919 4.340 0.000 0.000 0.310 181 R C -1.405 175.043 176.300 0.247 0.000 0.955 181 R CA -0.248 55.936 56.100 0.140 0.000 0.853 181 R CB 1.283 31.630 30.300 0.079 0.000 1.171 181 R HN 0.086 nan 8.270 nan 0.000 0.449 182 A N 3.883 126.854 122.820 0.251 0.000 2.301 182 A HA 0.325 4.645 4.320 0.000 0.000 0.298 182 A C -0.910 176.863 177.584 0.314 0.000 1.185 182 A CA -0.626 51.619 52.037 0.347 0.000 0.830 182 A CB 0.703 19.860 19.000 0.262 0.000 1.112 182 A HN 0.715 nan 8.150 nan 0.000 0.508 183 D N 4.408 125.041 120.400 0.387 0.000 2.329 183 D HA 0.387 5.027 4.640 0.000 0.000 0.232 183 D C -2.464 173.984 176.300 0.245 0.000 1.088 183 D CA -1.010 53.154 54.000 0.273 0.000 0.835 183 D CB 1.623 42.571 40.800 0.246 0.000 1.078 183 D HN 0.324 nan 8.370 nan 0.000 0.495 184 P HA 0.195 nan 4.420 nan 0.000 0.274 184 P C -2.615 174.695 177.300 0.015 0.000 1.237 184 P CA -1.367 61.769 63.100 0.060 0.000 0.793 184 P CB 0.174 31.936 31.700 0.103 0.000 0.977 185 P HA 0.201 nan 4.420 nan 0.000 0.275 185 P C -0.661 176.698 177.300 0.097 0.000 1.227 185 P CA -0.078 63.058 63.100 0.060 0.000 0.781 185 P CB 0.527 32.143 31.700 -0.141 0.000 0.906 186 K N 1.566 122.064 120.400 0.162 0.000 2.276 186 K HA 0.395 4.716 4.320 0.000 0.000 0.285 186 K C 0.563 177.292 176.600 0.215 0.000 1.062 186 K CA -0.208 56.170 56.287 0.152 0.000 0.918 186 K CB 0.358 32.940 32.500 0.136 0.000 1.055 186 K HN 0.472 nan 8.250 nan 0.000 0.477 187 T N 0.377 115.046 114.554 0.191 0.000 2.885 187 T HA 0.557 4.907 4.350 0.000 0.000 0.285 187 T C -0.613 174.275 174.700 0.313 0.000 1.019 187 T CA -0.949 61.286 62.100 0.224 0.000 1.010 187 T CB 1.270 70.200 68.868 0.103 0.000 1.022 187 T HN 0.791 nan 8.240 nan 0.000 0.466 188 H N -0.919 118.268 119.070 0.195 0.000 3.003 188 H HA 0.613 5.169 4.556 0.000 0.000 0.327 188 H C -2.159 173.350 175.328 0.301 0.000 1.353 188 H CA -0.977 55.188 56.048 0.195 0.000 1.142 188 H CB 0.959 30.808 29.762 0.144 0.000 1.864 188 H HN 0.572 nan 8.280 nan 0.000 0.529 189 V N 1.970 122.069 119.914 0.309 0.000 2.495 189 V HA 0.454 4.574 4.120 0.000 0.000 0.298 189 V C 0.397 176.735 176.094 0.407 0.000 1.031 189 V CA -0.195 62.308 62.300 0.338 0.000 0.871 189 V CB 1.507 33.592 31.823 0.436 0.000 0.988 189 V HN 1.035 nan 8.190 nan 0.000 0.432 190 T N 0.477 115.204 114.554 0.288 0.000 2.940 190 T HA 0.566 4.916 4.350 0.000 0.000 0.288 190 T C -0.760 173.773 174.700 -0.278 0.000 1.033 190 T CA -0.635 61.526 62.100 0.101 0.000 1.033 190 T CB 1.884 70.836 68.868 0.140 0.000 1.079 190 T HN 0.757 nan 8.240 nan 0.000 0.496 191 H N 1.062 119.692 119.070 -0.733 0.000 2.609 191 H HA 0.358 4.914 4.556 0.000 0.000 0.344 191 H C -1.463 173.356 175.328 -0.847 0.000 1.040 191 H CA -0.511 54.960 56.048 -0.962 0.000 1.216 191 H CB 1.129 29.894 29.762 -1.662 0.000 1.529 191 H HN 0.907 nan 8.280 nan 0.000 0.519 192 H N 5.337 124.015 119.070 -0.652 0.000 2.953 192 H HA 0.264 4.820 4.556 0.000 0.000 0.290 192 H C -2.500 172.530 175.328 -0.497 0.000 1.113 192 H CA -1.740 54.063 56.048 -0.408 0.000 1.454 192 H CB 1.313 30.913 29.762 -0.269 0.000 1.525 192 H HN 0.482 nan 8.280 nan 0.000 0.505 193 P HA -0.044 nan 4.420 nan 0.000 0.265 193 P C 0.925 178.147 177.300 -0.130 0.000 1.193 193 P CA 0.205 63.169 63.100 -0.226 0.000 0.765 193 P CB 0.888 32.541 31.700 -0.079 0.000 0.823 194 I N -0.055 120.442 120.570 -0.122 0.000 3.790 194 I HA 0.198 4.368 4.170 0.000 0.000 0.305 194 I C 0.357 176.448 176.117 -0.044 0.000 1.253 194 I CA 0.228 61.479 61.300 -0.082 0.000 1.355 194 I CB 0.137 38.080 38.000 -0.096 0.000 1.137 194 I HN 0.336 nan 8.210 nan 0.000 0.435 195 S N -0.052 115.632 115.700 -0.026 0.000 2.727 195 S HA 0.316 4.786 4.470 0.000 0.000 0.278 195 S C -0.329 174.304 174.600 0.054 0.000 1.186 195 S CA -0.441 57.771 58.200 0.020 0.000 0.836 195 S CB 1.568 64.786 63.200 0.030 0.000 1.186 195 S HN 0.016 nan 8.310 nan 0.000 0.499 196 D N 0.204 120.677 120.400 0.123 0.000 2.264 196 D HA 0.046 4.686 4.640 0.000 0.000 0.208 196 D C 1.107 177.428 176.300 0.036 0.000 0.966 196 D CA 1.512 55.574 54.000 0.102 0.000 0.864 196 D CB -0.282 40.605 40.800 0.145 0.000 0.933 196 D HN 0.637 nan 8.370 nan 0.000 0.499 197 H N -0.552 118.508 119.070 -0.017 0.000 2.639 197 H HA 0.351 4.907 4.556 0.000 0.000 0.267 197 H C 0.120 175.429 175.328 -0.032 0.000 0.958 197 H CA 0.286 56.324 56.048 -0.017 0.000 1.221 197 H CB 0.821 30.574 29.762 -0.015 0.000 1.446 197 H HN 0.046 nan 8.280 nan 0.000 0.512 198 E N -0.501 119.725 120.200 0.044 0.000 2.383 198 E HA 0.714 5.064 4.350 0.000 0.000 0.275 198 E C -1.249 175.279 176.600 -0.121 0.000 0.918 198 E CA -0.983 55.391 56.400 -0.042 0.000 0.764 198 E CB 2.987 32.660 29.700 -0.045 0.000 1.252 198 E HN 0.155 nan 8.360 nan 0.000 0.449 199 A N 1.050 123.740 122.820 -0.217 0.000 2.539 199 A HA 0.675 4.995 4.320 0.000 0.000 0.296 199 A C -0.813 176.517 177.584 -0.422 0.000 1.073 199 A CA -0.640 51.166 52.037 -0.385 0.000 0.700 199 A CB 1.901 20.535 19.000 -0.610 0.000 1.296 199 A HN 0.405 nan 8.150 nan 0.000 0.405 200 T N 2.012 116.311 114.554 -0.425 0.000 2.806 200 T HA 0.521 4.871 4.350 0.000 0.000 0.290 200 T C -0.288 174.146 174.700 -0.444 0.000 0.966 200 T CA 0.099 61.979 62.100 -0.367 0.000 1.060 200 T CB 0.104 68.838 68.868 -0.223 0.000 0.927 200 T HN 0.401 nan 8.240 nan 0.000 0.485 201 L N 3.732 124.657 121.223 -0.497 0.000 2.296 201 L HA 0.582 4.922 4.340 0.000 0.000 0.286 201 L C 0.396 177.169 176.870 -0.162 0.000 1.023 201 L CA -0.724 53.874 54.840 -0.403 0.000 0.812 201 L CB 1.373 43.039 42.059 -0.654 0.000 1.223 201 L HN 0.415 nan 8.230 nan 0.000 0.421 202 R N 2.793 123.332 120.500 0.065 0.000 2.439 202 R HA 0.410 4.750 4.340 0.000 0.000 0.310 202 R C -1.307 175.116 176.300 0.205 0.000 0.955 202 R CA -0.449 55.696 56.100 0.075 0.000 0.853 202 R CB 1.611 31.774 30.300 -0.229 0.000 1.171 202 R HN 0.694 nan 8.270 nan 0.000 0.449 203 c N 6.559 125.321 118.600 0.269 0.000 2.285 203 c HA 0.522 5.092 4.570 0.000 0.000 0.335 203 c C -0.864 173.196 174.090 -0.051 0.000 1.267 203 c CA -0.627 55.744 56.329 0.070 0.000 1.762 203 c CB -0.613 41.743 42.510 -0.257 0.000 2.365 203 c HN 0.886 nan 8.230 nan 0.000 0.527 204 W N 4.347 125.611 121.300 -0.060 0.000 2.496 204 W HA 0.610 5.270 4.660 0.000 0.000 0.327 204 W C 0.023 176.581 176.519 0.065 0.000 1.086 204 W CA -0.352 56.996 57.345 0.004 0.000 1.222 204 W CB 1.431 30.740 29.460 -0.253 0.000 1.304 204 W HN 0.901 nan 8.180 nan 0.000 0.547 205 A N 4.570 127.646 122.820 0.427 0.000 2.335 205 A HA 0.871 5.191 4.320 0.000 0.000 0.304 205 A C -1.456 176.501 177.584 0.623 0.000 1.118 205 A CA -0.597 51.658 52.037 0.364 0.000 0.757 205 A CB 0.638 19.677 19.000 0.066 0.000 1.188 205 A HN 0.675 nan 8.150 nan 0.000 0.460 206 L N 1.298 122.835 121.223 0.524 0.000 2.388 206 L HA 0.727 5.068 4.340 0.000 0.000 0.264 206 L C 1.125 178.184 176.870 0.314 0.000 0.998 206 L CA -0.264 54.821 54.840 0.407 0.000 0.817 206 L CB 2.175 44.410 42.059 0.293 0.000 1.338 206 L HN 1.284 nan 8.230 nan 0.000 0.414 207 G N 1.632 110.514 108.800 0.138 0.000 2.176 207 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 207 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 207 G C -0.270 174.712 174.900 0.137 0.000 1.024 207 G CA 0.557 45.706 45.100 0.081 0.000 0.755 207 G HN 0.555 nan 8.290 nan 0.000 0.507 208 F N -1.235 118.784 119.950 0.114 0.000 2.399 208 F HA 0.853 5.380 4.527 0.000 0.000 0.328 208 F C -0.224 175.776 175.800 0.334 0.000 1.084 208 F CA -2.640 55.400 58.000 0.067 0.000 1.053 208 F CB 1.142 39.985 39.000 -0.262 0.000 1.209 208 F HN 0.167 nan 8.300 nan 0.000 0.502 209 Y N 3.516 124.078 120.300 0.437 0.000 2.442 209 Y HA 0.499 5.050 4.550 0.000 0.000 0.330 209 Y C -2.895 173.329 175.900 0.540 0.000 1.100 209 Y CA -2.530 55.860 58.100 0.484 0.000 1.034 209 Y CB 2.327 40.977 38.460 0.316 0.000 1.285 209 Y HN 0.524 nan 8.280 nan 0.000 0.440 210 P HA 0.207 nan 4.420 nan 0.000 0.286 210 P C -0.144 177.124 177.300 -0.053 0.000 1.293 210 P CA 0.397 63.095 63.100 -0.670 0.000 0.770 210 P CB 0.931 32.296 31.700 -0.559 0.000 1.206 211 A N -1.087 121.483 122.820 -0.418 0.000 2.014 211 A HA -0.087 4.233 4.320 0.000 0.000 0.218 211 A C 1.142 178.714 177.584 -0.020 0.000 1.163 211 A CA 0.968 52.701 52.037 -0.507 0.000 0.652 211 A CB -1.096 17.153 19.000 -1.252 0.000 0.808 211 A HN 0.586 nan 8.150 nan 0.000 0.449 212 E N 0.481 120.625 120.200 -0.094 0.000 2.417 212 E HA 0.306 4.656 4.350 0.000 0.000 0.261 212 E C -0.501 176.090 176.600 -0.015 0.000 1.000 212 E CA 0.401 56.753 56.400 -0.080 0.000 0.919 212 E CB 0.127 29.744 29.700 -0.138 0.000 0.955 212 E HN 0.315 nan 8.360 nan 0.000 0.455 213 I N 3.414 123.959 120.570 -0.041 0.000 2.882 213 I HA 0.277 4.447 4.170 0.000 0.000 0.298 213 I C -1.411 174.647 176.117 -0.097 0.000 1.462 213 I CA -0.416 60.828 61.300 -0.093 0.000 1.000 213 I CB 2.361 40.160 38.000 -0.335 0.000 1.340 213 I HN 0.533 nan 8.210 nan 0.000 0.462 214 T N 7.131 121.627 114.554 -0.097 0.000 2.812 214 T HA 0.600 4.950 4.350 0.000 0.000 0.282 214 T C -0.532 174.117 174.700 -0.086 0.000 0.990 214 T CA -0.419 61.635 62.100 -0.076 0.000 0.960 214 T CB 1.357 70.191 68.868 -0.056 0.000 0.948 214 T HN 0.313 nan 8.240 nan 0.000 0.438 215 L N 4.067 125.242 121.223 -0.081 0.000 2.349 215 L HA 0.700 5.041 4.340 0.000 0.000 0.278 215 L C 0.166 176.996 176.870 -0.066 0.000 0.996 215 L CA -0.759 54.023 54.840 -0.098 0.000 0.825 215 L CB 1.813 43.811 42.059 -0.102 0.000 1.243 215 L HN 0.778 nan 8.230 nan 0.000 0.412 216 T N -1.908 112.600 114.554 -0.076 0.000 2.912 216 T HA 0.518 4.868 4.350 0.000 0.000 0.299 216 T C -1.312 173.399 174.700 0.018 0.000 1.052 216 T CA -0.687 61.418 62.100 0.008 0.000 0.996 216 T CB 1.363 70.243 68.868 0.020 0.000 1.070 216 T HN 0.387 nan 8.240 nan 0.000 0.465 217 W N 1.307 122.695 121.300 0.146 0.000 2.520 217 W HA 0.577 5.237 4.660 0.000 0.000 0.323 217 W C 0.175 176.802 176.519 0.180 0.000 1.062 217 W CA -0.602 56.867 57.345 0.206 0.000 1.215 217 W CB 1.918 31.500 29.460 0.204 0.000 1.340 217 W HN 0.640 nan 8.180 nan 0.000 0.516 218 Q N 2.724 122.835 119.800 0.519 0.000 2.342 218 Q HA 0.472 4.812 4.340 0.000 0.000 0.267 218 Q C -0.654 175.439 176.000 0.156 0.000 1.038 218 Q CA -1.221 54.742 55.803 0.266 0.000 0.832 218 Q CB 2.812 31.658 28.738 0.181 0.000 1.323 218 Q HN 0.362 nan 8.270 nan 0.000 0.448 219 R N 2.187 122.643 120.500 -0.074 0.000 2.360 219 R HA 0.139 4.479 4.340 0.000 0.000 0.318 219 R C -0.976 175.205 176.300 -0.199 0.000 0.950 219 R CA -0.146 55.704 56.100 -0.417 0.000 0.837 219 R CB 0.615 30.579 30.300 -0.561 0.000 1.165 219 R HN 0.666 nan 8.270 nan 0.000 0.458 220 D N 3.638 123.941 120.400 -0.162 0.000 2.811 220 D HA -0.198 4.442 4.640 0.000 0.000 0.231 220 D C 0.715 177.000 176.300 -0.025 0.000 1.157 220 D CA 1.823 55.782 54.000 -0.068 0.000 0.716 220 D CB -1.080 39.679 40.800 -0.069 0.000 1.077 220 D HN 1.081 nan 8.370 nan 0.000 0.428 221 G N 0.074 108.876 108.800 0.003 0.000 2.176 221 G HA2 -0.349 3.611 3.960 0.000 0.000 0.253 221 G HA3 -0.349 3.611 3.960 0.000 0.000 0.253 221 G C 0.043 174.933 174.900 -0.015 0.000 0.979 221 G CA 0.520 45.627 45.100 0.012 0.000 0.641 221 G HN 0.621 nan 8.290 nan 0.000 0.530 222 E N 1.080 121.270 120.200 -0.017 0.000 2.151 222 E HA 0.442 4.792 4.350 0.000 0.000 0.275 222 E C -0.709 175.895 176.600 0.007 0.000 0.936 222 E CA -0.898 55.493 56.400 -0.015 0.000 0.777 222 E CB 0.547 30.237 29.700 -0.017 0.000 1.108 222 E HN 0.133 nan 8.360 nan 0.000 0.401 223 D N 3.834 124.235 120.400 0.001 0.000 2.533 223 D HA -0.047 4.594 4.640 0.000 0.000 0.236 223 D C -0.046 176.293 176.300 0.066 0.000 1.137 223 D CA 0.535 54.555 54.000 0.034 0.000 0.867 223 D CB 0.753 41.556 40.800 0.005 0.000 1.170 223 D HN 0.392 nan 8.370 nan 0.000 0.474 224 Q N 1.929 121.805 119.800 0.126 0.000 2.579 224 Q HA 0.073 4.413 4.340 0.000 0.000 0.344 224 Q C 1.017 177.087 176.000 0.116 0.000 0.997 224 Q CA -0.091 55.791 55.803 0.132 0.000 0.991 224 Q CB 0.068 28.930 28.738 0.207 0.000 1.279 224 Q HN 0.429 nan 8.270 nan 0.000 0.420 225 T N 0.508 115.110 114.554 0.080 0.000 2.635 225 T HA -0.184 4.166 4.350 0.000 0.000 0.267 225 T C 1.609 176.342 174.700 0.055 0.000 1.040 225 T CA 1.255 63.392 62.100 0.063 0.000 1.156 225 T CB 0.184 69.073 68.868 0.036 0.000 0.863 225 T HN 0.291 nan 8.240 nan 0.000 0.430 226 Q N 0.844 120.671 119.800 0.044 0.000 2.291 226 Q HA -0.023 4.318 4.340 0.000 0.000 0.205 226 Q C 1.239 177.261 176.000 0.038 0.000 0.970 226 Q CA 0.953 56.776 55.803 0.034 0.000 0.876 226 Q CB -0.100 28.654 28.738 0.026 0.000 0.935 226 Q HN 0.605 nan 8.270 nan 0.000 0.455 227 D N -0.127 120.305 120.400 0.053 0.000 2.395 227 D HA 0.064 4.704 4.640 0.000 0.000 0.213 227 D C -0.282 176.050 176.300 0.053 0.000 1.110 227 D CA 0.151 54.179 54.000 0.047 0.000 0.835 227 D CB 0.859 41.691 40.800 0.053 0.000 0.965 227 D HN -0.003 nan 8.370 nan 0.000 0.505 228 T N 1.001 115.605 114.554 0.084 0.000 2.767 228 T HA 0.154 4.504 4.350 0.000 0.000 0.284 228 T C 0.043 174.800 174.700 0.096 0.000 0.973 228 T CA -0.439 61.735 62.100 0.123 0.000 0.996 228 T CB 2.381 71.374 68.868 0.210 0.000 0.927 228 T HN -0.058 nan 8.240 nan 0.000 0.456 229 E N 3.777 124.044 120.200 0.113 0.000 2.152 229 E HA 0.314 4.664 4.350 0.000 0.000 0.285 229 E C -1.008 175.637 176.600 0.074 0.000 1.043 229 E CA -0.357 56.101 56.400 0.097 0.000 0.839 229 E CB 0.449 30.246 29.700 0.162 0.000 1.069 229 E HN 0.505 nan 8.360 nan 0.000 0.399 230 L N 5.880 127.068 121.223 -0.059 0.000 2.305 230 L HA 0.329 4.669 4.340 0.000 0.000 0.284 230 L C -0.100 176.554 176.870 -0.359 0.000 1.013 230 L CA -1.049 53.689 54.840 -0.170 0.000 0.819 230 L CB 1.662 43.669 42.059 -0.087 0.000 1.227 230 L HN 0.433 nan 8.230 nan 0.000 0.417 231 V N 0.318 119.815 119.914 -0.695 0.000 2.834 231 V HA 0.331 4.451 4.120 0.000 0.000 0.301 231 V C 0.290 176.164 176.094 -0.366 0.000 1.066 231 V CA -0.785 61.119 62.300 -0.660 0.000 1.052 231 V CB 1.339 32.531 31.823 -1.052 0.000 1.021 231 V HN 0.853 nan 8.190 nan 0.000 0.480 232 E N 1.691 121.746 120.200 -0.243 0.000 2.414 232 E HA 0.077 4.427 4.350 0.000 0.000 0.263 232 E C -0.089 176.452 176.600 -0.100 0.000 1.000 232 E CA -0.227 56.091 56.400 -0.138 0.000 0.914 232 E CB 0.516 30.159 29.700 -0.096 0.000 0.948 232 E HN 0.899 nan 8.360 nan 0.000 0.444 233 T N 5.427 119.958 114.554 -0.037 0.000 2.908 233 T HA 0.045 4.395 4.350 0.000 0.000 0.301 233 T C 0.069 174.825 174.700 0.093 0.000 1.019 233 T CA 0.282 62.417 62.100 0.059 0.000 1.152 233 T CB 0.059 68.965 68.868 0.062 0.000 0.966 233 T HN 0.441 nan 8.240 nan 0.000 0.540 234 R N 3.218 123.819 120.500 0.167 0.000 2.744 234 R HA 0.597 4.938 4.340 0.000 0.000 0.279 234 R C -3.265 173.160 176.300 0.209 0.000 0.977 234 R CA -2.487 53.711 56.100 0.162 0.000 0.906 234 R CB 1.507 31.858 30.300 0.086 0.000 1.197 234 R HN 0.269 nan 8.270 nan 0.000 0.463 235 P HA 0.111 nan 4.420 nan 0.000 0.279 235 P C -0.143 177.066 177.300 -0.151 0.000 1.239 235 P CA -0.265 62.732 63.100 -0.171 0.000 0.789 235 P CB 1.751 33.381 31.700 -0.118 0.000 0.933 236 A N 2.831 125.505 122.820 -0.245 0.000 2.072 236 A HA 0.331 4.651 4.320 0.000 0.000 0.216 236 A C 1.630 179.148 177.584 -0.110 0.000 1.156 236 A CA 1.279 53.239 52.037 -0.129 0.000 0.701 236 A CB -1.177 17.748 19.000 -0.125 0.000 0.816 236 A HN 0.695 nan 8.150 nan 0.000 0.458 237 G N -0.029 108.680 108.800 -0.152 0.000 2.179 237 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 237 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 237 G C 0.150 174.992 174.900 -0.098 0.000 0.990 237 G CA 0.711 45.750 45.100 -0.103 0.000 0.646 237 G HN 0.830 nan 8.290 nan 0.000 0.517 238 D N -0.465 119.863 120.400 -0.120 0.000 2.538 238 D HA 0.341 4.981 4.640 0.000 0.000 0.231 238 D C 1.238 177.475 176.300 -0.106 0.000 1.229 238 D CA 0.388 54.334 54.000 -0.091 0.000 0.828 238 D CB -0.164 40.595 40.800 -0.069 0.000 1.035 238 D HN 1.142 nan 8.370 nan 0.000 0.495 239 R N -1.434 118.976 120.500 -0.150 0.000 3.205 239 R HA -0.221 4.119 4.340 0.000 0.000 0.425 239 R C -0.347 175.812 176.300 -0.236 0.000 0.465 239 R CA 1.646 57.664 56.100 -0.138 0.000 1.455 239 R CB -2.887 27.358 30.300 -0.093 0.000 1.999 239 R HN 0.307 nan 8.270 nan 0.000 0.317 240 T N -1.523 112.857 114.554 -0.290 0.000 2.849 240 T HA 0.722 5.072 4.350 0.000 0.000 0.276 240 T C 0.048 174.285 174.700 -0.772 0.000 0.971 240 T CA -0.415 61.507 62.100 -0.297 0.000 0.949 240 T CB 0.948 69.744 68.868 -0.119 0.000 1.093 240 T HN 0.199 nan 8.240 nan 0.000 0.545 241 F N -0.427 119.245 119.950 -0.464 0.000 2.611 241 F HA 0.596 5.123 4.527 0.000 0.000 0.324 241 F C 0.322 175.614 175.800 -0.846 0.000 1.061 241 F CA -1.031 56.579 58.000 -0.650 0.000 0.954 241 F CB 2.372 40.934 39.000 -0.730 0.000 1.301 241 F HN 0.564 nan 8.300 nan 0.000 0.482 242 Q N 1.103 120.819 119.800 -0.140 0.000 2.423 242 Q HA 0.634 4.974 4.340 0.000 0.000 0.278 242 Q C -1.416 174.808 176.000 0.372 0.000 1.097 242 Q CA -1.283 54.645 55.803 0.208 0.000 0.809 242 Q CB 3.765 32.667 28.738 0.274 0.000 1.391 242 Q HN 0.522 nan 8.270 nan 0.000 0.428 243 K N 1.520 122.210 120.400 0.485 0.000 2.568 243 K HA 0.505 4.825 4.320 0.000 0.000 0.273 243 K C -1.925 174.755 176.600 0.133 0.000 0.951 243 K CA -0.610 55.801 56.287 0.207 0.000 0.854 243 K CB 1.966 34.601 32.500 0.224 0.000 1.424 243 K HN 0.757 nan 8.250 nan 0.000 0.427 244 W N 0.788 121.981 121.300 -0.179 0.000 3.029 244 W HA 0.819 5.479 4.660 0.000 0.000 0.339 244 W C -1.839 174.557 176.519 -0.205 0.000 1.198 244 W CA -1.144 55.975 57.345 -0.376 0.000 1.148 244 W CB 1.338 30.200 29.460 -0.997 0.000 1.451 244 W HN 0.667 nan 8.180 nan 0.000 0.564 245 A N 1.324 124.337 122.820 0.322 0.000 2.374 245 A HA 0.859 5.179 4.320 0.000 0.000 0.305 245 A C -1.310 176.655 177.584 0.634 0.000 1.053 245 A CA -0.568 51.701 52.037 0.387 0.000 0.726 245 A CB 1.278 20.415 19.000 0.229 0.000 1.229 245 A HN 1.223 nan 8.150 nan 0.000 0.431 246 A N 1.199 124.333 122.820 0.523 0.000 2.401 246 A HA 0.828 5.148 4.320 0.000 0.000 0.310 246 A C -0.992 176.564 177.584 -0.046 0.000 1.075 246 A CA -0.618 51.548 52.037 0.215 0.000 0.746 246 A CB 1.627 20.683 19.000 0.093 0.000 1.277 246 A HN 2.035 nan 8.150 nan 0.000 0.425 247 V N 2.388 122.039 119.914 -0.438 0.000 2.823 247 V HA 0.643 4.763 4.120 0.000 0.000 0.312 247 V C -0.924 174.891 176.094 -0.466 0.000 1.072 247 V CA -0.519 61.497 62.300 -0.474 0.000 0.937 247 V CB 2.140 33.539 31.823 -0.706 0.000 1.013 247 V HN 0.790 nan 8.190 nan 0.000 0.430 248 V N 6.767 126.494 119.914 -0.312 0.000 2.406 248 V HA 0.531 4.651 4.120 0.000 0.000 0.272 248 V C -0.003 175.905 176.094 -0.311 0.000 1.043 248 V CA -0.026 62.106 62.300 -0.281 0.000 0.915 248 V CB 1.335 33.062 31.823 -0.160 0.000 0.988 248 V HN 0.896 nan 8.190 nan 0.000 0.466 249 V N 3.958 123.646 119.914 -0.376 0.000 2.823 249 V HA 0.742 4.862 4.120 0.000 0.000 0.312 249 V C -2.837 173.170 176.094 -0.146 0.000 1.072 249 V CA -2.978 59.109 62.300 -0.355 0.000 0.937 249 V CB 2.039 33.404 31.823 -0.763 0.000 1.013 249 V HN 0.646 nan 8.190 nan 0.000 0.430 250 P HA 0.226 nan 4.420 nan 0.000 0.267 250 P C -0.076 177.231 177.300 0.011 0.000 1.205 250 P CA 0.360 63.469 63.100 0.014 0.000 0.765 250 P CB 0.465 32.200 31.700 0.058 0.000 0.828 251 S N 2.419 118.118 115.700 -0.002 0.000 2.546 251 S HA 0.323 4.793 4.470 0.000 0.000 0.290 251 S C 1.601 176.220 174.600 0.033 0.000 1.290 251 S CA 0.980 59.188 58.200 0.015 0.000 1.069 251 S CB -0.402 62.792 63.200 -0.009 0.000 0.846 251 S HN 0.913 nan 8.310 nan 0.000 0.495 252 G N 2.678 111.522 108.800 0.073 0.000 2.195 252 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 252 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 252 G C 0.274 175.235 174.900 0.102 0.000 0.984 252 G CA 0.194 45.340 45.100 0.077 0.000 0.633 252 G HN 0.680 nan 8.290 nan 0.000 0.525 253 E N -0.094 120.182 120.200 0.127 0.000 2.501 253 E HA 0.231 4.581 4.350 0.000 0.000 0.201 253 E C 1.611 178.381 176.600 0.284 0.000 1.016 253 E CA 0.060 56.570 56.400 0.183 0.000 0.920 253 E CB 0.220 30.041 29.700 0.201 0.000 1.023 253 E HN 0.505 nan 8.360 nan 0.000 0.474 254 E N 1.026 121.369 120.200 0.238 0.000 2.130 254 E HA -0.211 4.139 4.350 0.000 0.000 0.196 254 E C 1.675 178.501 176.600 0.377 0.000 0.998 254 E CA 1.055 57.626 56.400 0.285 0.000 0.806 254 E CB 0.062 29.980 29.700 0.362 0.000 0.738 254 E HN 0.094 nan 8.360 nan 0.000 0.459 255 Q N -0.122 119.850 119.800 0.287 0.000 2.488 255 Q HA 0.001 4.341 4.340 0.000 0.000 0.211 255 Q C 1.403 177.525 176.000 0.204 0.000 0.967 255 Q CA 0.630 56.570 55.803 0.228 0.000 0.926 255 Q CB 0.089 28.910 28.738 0.138 0.000 0.992 255 Q HN 0.284 nan 8.270 nan 0.000 0.506 256 R N -0.904 119.724 120.500 0.214 0.000 2.299 256 R HA 0.038 4.378 4.340 0.000 0.000 0.197 256 R C -0.159 176.133 176.300 -0.013 0.000 0.971 256 R CA 0.183 56.323 56.100 0.067 0.000 1.030 256 R CB 0.330 30.613 30.300 -0.028 0.000 0.932 256 R HN 0.112 nan 8.270 nan 0.000 0.477 257 Y N 0.157 120.567 120.300 0.184 0.000 2.360 257 Y HA 0.246 4.796 4.550 0.000 0.000 0.337 257 Y C 0.419 176.582 175.900 0.439 0.000 1.039 257 Y CA -0.731 57.545 58.100 0.293 0.000 1.109 257 Y CB 1.951 40.506 38.460 0.158 0.000 1.201 257 Y HN -0.135 nan 8.280 nan 0.000 0.458 258 T N -0.610 114.311 114.554 0.611 0.000 2.886 258 T HA 0.438 4.788 4.350 0.000 0.000 0.292 258 T C -0.985 173.770 174.700 0.092 0.000 1.012 258 T CA -0.839 61.444 62.100 0.305 0.000 0.982 258 T CB 0.891 69.835 68.868 0.127 0.000 1.018 258 T HN 0.782 nan 8.240 nan 0.000 0.451 259 c N 4.558 122.870 118.600 -0.481 0.000 2.350 259 c HA 0.615 5.185 4.570 0.000 0.000 0.348 259 c C -0.326 173.402 174.090 -0.604 0.000 1.260 259 c CA -0.306 55.500 56.329 -0.871 0.000 1.966 259 c CB -0.696 41.035 42.510 -1.299 0.000 2.380 259 c HN 1.002 nan 8.230 nan 0.000 0.535 260 H N 4.083 122.981 119.070 -0.286 0.000 2.529 260 H HA 0.551 5.108 4.556 0.000 0.000 0.348 260 H C -0.930 174.305 175.328 -0.155 0.000 1.079 260 H CA -0.373 55.582 56.048 -0.155 0.000 1.198 260 H CB 1.891 31.599 29.762 -0.091 0.000 1.521 260 H HN 0.518 nan 8.280 nan 0.000 0.514 261 V N 4.059 123.949 119.914 -0.041 0.000 2.483 261 V HA 0.224 4.344 4.120 0.000 0.000 0.297 261 V C -0.403 175.674 176.094 -0.029 0.000 1.027 261 V CA -0.785 61.475 62.300 -0.067 0.000 0.855 261 V CB 1.936 33.702 31.823 -0.095 0.000 0.995 261 V HN 0.729 nan 8.190 nan 0.000 0.424 262 Q N 3.248 123.028 119.800 -0.033 0.000 2.340 262 Q HA 0.750 5.090 4.340 0.000 0.000 0.268 262 Q C -1.164 174.841 176.000 0.008 0.000 1.031 262 Q CA -0.729 55.067 55.803 -0.012 0.000 0.804 262 Q CB 2.825 31.548 28.738 -0.025 0.000 1.286 262 Q HN 0.881 nan 8.270 nan 0.000 0.448 263 H N -0.268 118.749 119.070 -0.088 0.000 3.094 263 H HA 0.052 4.608 4.556 0.000 0.000 0.346 263 H C -0.075 175.230 175.328 -0.038 0.000 1.238 263 H CA -0.378 55.615 56.048 -0.092 0.000 1.209 263 H CB 1.654 31.336 29.762 -0.134 0.000 1.911 263 H HN 0.765 nan 8.280 nan 0.000 0.540 264 E N 2.315 122.189 120.200 -0.543 0.000 2.160 264 E HA -0.118 4.232 4.350 0.000 0.000 0.195 264 E C 1.366 177.953 176.600 -0.022 0.000 0.991 264 E CA 1.439 57.682 56.400 -0.262 0.000 0.810 264 E CB -0.281 29.221 29.700 -0.330 0.000 0.742 264 E HN 0.797 nan 8.360 nan 0.000 0.466 265 G N 0.533 109.470 108.800 0.228 0.000 2.813 265 G HA2 0.056 4.016 3.960 0.000 0.000 0.209 265 G HA3 0.056 4.016 3.960 0.000 0.000 0.209 265 G C 0.560 175.574 174.900 0.190 0.000 1.150 265 G CA -0.223 45.048 45.100 0.285 0.000 0.785 265 G HN 0.064 nan 8.290 nan 0.000 0.535 266 L N 1.133 122.454 121.223 0.163 0.000 2.292 266 L HA 0.278 4.618 4.340 0.000 0.000 0.284 266 L C -0.836 176.068 176.870 0.057 0.000 1.065 266 L CA -1.862 53.035 54.840 0.095 0.000 0.806 266 L CB 1.929 44.037 42.059 0.081 0.000 1.175 266 L HN -0.067 nan 8.230 nan 0.000 0.431 267 P HA -0.112 nan 4.420 nan 0.000 0.217 267 P C -0.444 176.869 177.300 0.023 0.000 1.150 267 P CA 1.300 64.418 63.100 0.031 0.000 0.832 267 P CB 0.139 31.857 31.700 0.028 0.000 0.787 268 K N -1.742 118.673 120.400 0.024 0.000 2.536 268 K HA 0.610 4.930 4.320 0.000 0.000 0.269 268 K C -3.281 173.332 176.600 0.022 0.000 0.965 268 K CA -2.458 53.840 56.287 0.019 0.000 0.860 268 K CB 0.820 33.331 32.500 0.017 0.000 1.423 268 K HN -0.336 nan 8.250 nan 0.000 0.438 269 P HA 0.091 nan 4.420 nan 0.000 0.269 269 P C -0.872 176.439 177.300 0.019 0.000 1.209 269 P CA -0.191 62.923 63.100 0.025 0.000 0.776 269 P CB 0.399 32.122 31.700 0.039 0.000 0.876 270 L N 1.680 122.902 121.223 -0.001 0.000 2.343 270 L HA 0.469 4.809 4.340 0.000 0.000 0.275 270 L C 0.461 177.275 176.870 -0.093 0.000 1.056 270 L CA -0.266 54.555 54.840 -0.031 0.000 0.804 270 L CB 1.288 43.326 42.059 -0.035 0.000 1.203 270 L HN 0.272 nan 8.230 nan 0.000 0.440 271 T N 3.396 117.872 114.554 -0.130 0.000 2.792 271 T HA 0.679 5.029 4.350 0.000 0.000 0.280 271 T C -0.523 174.063 174.700 -0.190 0.000 0.990 271 T CA -0.418 61.509 62.100 -0.288 0.000 0.960 271 T CB 1.357 70.085 68.868 -0.234 0.000 0.939 271 T HN 0.149 nan 8.240 nan 0.000 0.439 272 L N 3.601 124.687 121.223 -0.228 0.000 2.354 272 L HA 0.759 5.099 4.340 0.000 0.000 0.269 272 L C 0.241 177.100 176.870 -0.019 0.000 1.005 272 L CA -0.811 53.974 54.840 -0.093 0.000 0.819 272 L CB 1.806 43.816 42.059 -0.081 0.000 1.311 272 L HN 0.617 nan 8.230 nan 0.000 0.423 273 R N 0.071 120.626 120.500 0.092 0.000 2.855 273 R HA 0.522 4.862 4.340 0.000 0.000 0.266 273 R C -1.341 175.134 176.300 0.292 0.000 1.034 273 R CA -0.881 55.354 56.100 0.225 0.000 0.944 273 R CB 1.139 31.545 30.300 0.177 0.000 1.219 273 R HN 0.524 nan 8.270 nan 0.000 0.474 274 W N 0.000 121.408 121.300 0.180 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.424 57.345 0.131 0.000 1.226 274 W CB 0.000 29.537 29.460 0.129 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535