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 3bvn_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AVSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQICKTN TQTDRESLRN LRGYYNQSEA GSHTLQWMYG DATA SEQUENCE cDVGPDGRLL RGYNQFAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQLRAYL EGTcVEWLRR HLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS 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 -0.001 0.000 0.244 1 G C 0.000 174.766 174.900 -0.224 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 2 S N 0.625 116.137 115.700 -0.313 0.000 2.585 2 S HA 0.757 5.226 4.470 -0.001 0.000 0.277 2 S C -0.803 173.474 174.600 -0.539 0.000 1.241 2 S CA -0.497 57.545 58.200 -0.262 0.000 1.041 2 S CB 0.714 63.843 63.200 -0.118 0.000 0.987 2 S HN 0.492 nan 8.310 nan 0.000 0.512 3 H N 0.287 119.374 119.070 0.029 0.000 2.907 3 H HA 0.675 5.230 4.556 -0.001 0.000 0.361 3 H C -0.659 174.706 175.328 0.061 0.000 1.194 3 H CA -0.730 55.344 56.048 0.043 0.000 1.152 3 H CB 1.935 31.718 29.762 0.035 0.000 1.867 3 H HN 0.680 nan 8.280 nan 0.000 0.561 4 S N 0.770 116.596 115.700 0.210 0.000 2.541 4 S HA 0.513 4.982 4.470 -0.001 0.000 0.271 4 S C -0.838 173.862 174.600 0.166 0.000 1.133 4 S CA -0.963 57.332 58.200 0.158 0.000 0.876 4 S CB 2.457 65.718 63.200 0.102 0.000 1.105 4 S HN 0.609 nan 8.310 nan 0.000 0.470 5 M N 3.087 122.777 119.600 0.150 0.000 2.243 5 M HA 0.622 5.102 4.480 -0.001 0.000 0.324 5 M C -1.250 175.069 176.300 0.031 0.000 1.031 5 M CA -0.351 55.040 55.300 0.152 0.000 0.949 5 M CB 1.224 33.955 32.600 0.217 0.000 1.615 5 M HN 0.773 nan 8.290 nan 0.000 0.430 6 R N 3.450 123.893 120.500 -0.095 0.000 2.795 6 R HA 0.528 4.867 4.340 -0.001 0.000 0.275 6 R C -2.011 173.872 176.300 -0.694 0.000 0.981 6 R CA -0.653 55.209 56.100 -0.397 0.000 0.917 6 R CB 2.141 32.164 30.300 -0.461 0.000 1.202 6 R HN 0.695 nan 8.270 nan 0.000 0.469 7 Y N 0.591 120.401 120.300 -0.816 0.000 2.462 7 Y HA 0.513 5.063 4.550 -0.001 0.000 0.346 7 Y C -0.660 174.746 175.900 -0.824 0.000 0.976 7 Y CA -0.679 56.992 58.100 -0.714 0.000 1.044 7 Y CB 1.846 39.731 38.460 -0.958 0.000 1.230 7 Y HN 0.388 nan 8.280 nan 0.000 0.455 8 F N 2.867 122.850 119.950 0.055 0.000 2.536 8 F HA 0.493 5.020 4.527 -0.001 0.000 0.322 8 F C -1.314 174.605 175.800 0.197 0.000 1.144 8 F CA -1.131 56.944 58.000 0.126 0.000 0.924 8 F CB 1.150 40.200 39.000 0.084 0.000 1.181 8 F HN 0.270 nan 8.300 nan 0.000 0.438 9 Y N 0.909 121.371 120.300 0.269 0.000 2.364 9 Y HA 0.609 5.159 4.550 -0.001 0.000 0.340 9 Y C 0.024 176.135 175.900 0.351 0.000 0.975 9 Y CA -1.294 57.007 58.100 0.335 0.000 1.089 9 Y CB 2.372 41.102 38.460 0.451 0.000 1.192 9 Y HN 0.409 nan 8.280 nan 0.000 0.454 10 T N 2.883 117.700 114.554 0.438 0.000 2.847 10 T HA 0.704 5.054 4.350 -0.001 0.000 0.291 10 T C -0.711 174.144 174.700 0.258 0.000 0.998 10 T CA -0.716 61.572 62.100 0.313 0.000 0.967 10 T CB 0.773 69.758 68.868 0.196 0.000 0.954 10 T HN 0.690 nan 8.240 nan 0.000 0.441 11 A N 3.428 126.379 122.820 0.219 0.000 2.258 11 A HA 0.740 5.059 4.320 -0.001 0.000 0.316 11 A C -0.398 177.130 177.584 -0.093 0.000 1.279 11 A CA -0.580 51.433 52.037 -0.040 0.000 0.876 11 A CB 0.524 19.608 19.000 0.140 0.000 1.170 11 A HN 0.672 nan 8.150 nan 0.000 0.520 12 V N 3.184 122.969 119.914 -0.215 0.000 2.409 12 V HA 0.461 4.581 4.120 -0.001 0.000 0.291 12 V C 0.609 176.618 176.094 -0.143 0.000 1.020 12 V CA -0.417 61.814 62.300 -0.115 0.000 0.848 12 V CB 1.551 33.326 31.823 -0.079 0.000 0.990 12 V HN 1.039 nan 8.190 nan 0.000 0.430 13 S N 5.432 121.099 115.700 -0.056 0.000 2.601 13 S HA 0.685 5.155 4.470 -0.001 0.000 0.271 13 S C -0.132 174.446 174.600 -0.037 0.000 1.305 13 S CA -0.805 57.377 58.200 -0.030 0.000 1.022 13 S CB 0.816 64.050 63.200 0.057 0.000 0.940 13 S HN 0.879 nan 8.310 nan 0.000 0.525 14 R N 0.543 121.028 120.500 -0.026 0.000 2.631 14 R HA 0.396 4.736 4.340 -0.001 0.000 0.289 14 R C -3.281 173.015 176.300 -0.008 0.000 1.303 14 R CA -1.751 54.333 56.100 -0.027 0.000 0.989 14 R CB 0.776 31.057 30.300 -0.033 0.000 1.208 14 R HN 0.431 nan 8.270 nan 0.000 0.461 15 P HA -0.027 nan 4.420 nan 0.000 0.262 15 P C 0.657 177.958 177.300 0.002 0.000 1.199 15 P CA 1.094 64.197 63.100 0.005 0.000 0.763 15 P CB 0.739 32.441 31.700 0.003 0.000 0.790 16 G N 3.862 112.667 108.800 0.008 0.000 2.305 16 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.287 16 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.287 16 G C 0.393 175.296 174.900 0.004 0.000 1.036 16 G CA -0.173 44.931 45.100 0.007 0.000 0.887 16 G HN 0.682 nan 8.290 nan 0.000 0.505 17 R N -0.640 119.863 120.500 0.005 0.000 2.583 17 R HA 0.472 4.812 4.340 -0.001 0.000 0.329 17 R C 0.875 177.180 176.300 0.008 0.000 1.166 17 R CA 0.127 56.229 56.100 0.002 0.000 1.264 17 R CB 0.406 30.703 30.300 -0.005 0.000 1.324 17 R HN 1.649 nan 8.270 nan 0.000 0.684 18 G N 1.227 110.037 108.800 0.016 0.000 2.760 18 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.246 18 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.246 18 G C -0.298 174.623 174.900 0.036 0.000 1.359 18 G CA -0.751 44.365 45.100 0.026 0.000 0.861 18 G HN 0.193 nan 8.290 nan 0.000 0.541 19 E N 0.601 120.836 120.200 0.058 0.000 2.416 19 E HA 0.348 4.698 4.350 -0.001 0.000 0.254 19 E C -1.849 174.789 176.600 0.063 0.000 1.241 19 E CA -0.945 55.508 56.400 0.088 0.000 0.969 19 E CB -0.296 29.491 29.700 0.144 0.000 0.999 19 E HN 0.315 nan 8.360 nan 0.000 0.481 20 P HA 0.103 nan 4.420 nan 0.000 0.272 20 P C -0.329 176.846 177.300 -0.208 0.000 1.230 20 P CA 0.059 63.083 63.100 -0.128 0.000 0.788 20 P CB 0.504 32.054 31.700 -0.250 0.000 0.949 21 R N 2.146 122.476 120.500 -0.283 0.000 2.297 21 R HA 0.420 4.760 4.340 -0.001 0.000 0.308 21 R C -1.160 174.932 176.300 -0.346 0.000 1.029 21 R CA -0.350 55.642 56.100 -0.180 0.000 0.929 21 R CB 0.087 30.331 30.300 -0.093 0.000 1.046 21 R HN 0.330 nan 8.270 nan 0.000 0.461 22 F N 5.623 125.633 119.950 0.100 0.000 2.427 22 F HA 0.472 4.999 4.527 -0.001 0.000 0.348 22 F C -0.043 175.825 175.800 0.113 0.000 1.125 22 F CA -0.616 57.490 58.000 0.177 0.000 0.989 22 F CB 1.475 40.661 39.000 0.310 0.000 1.165 22 F HN 0.257 nan 8.300 nan 0.000 0.442 23 I N 2.433 123.157 120.570 0.257 0.000 2.436 23 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 23 I C -0.463 175.751 176.117 0.162 0.000 1.010 23 I CA -0.426 60.961 61.300 0.145 0.000 1.098 23 I CB 2.086 40.129 38.000 0.071 0.000 1.266 23 I HN 0.485 nan 8.210 nan 0.000 0.434 24 S N 5.466 121.226 115.700 0.100 0.000 2.540 24 S HA 0.846 5.315 4.470 -0.001 0.000 0.275 24 S C -1.004 173.564 174.600 -0.053 0.000 1.123 24 S CA -0.530 57.625 58.200 -0.075 0.000 0.907 24 S CB 1.735 64.700 63.200 -0.391 0.000 1.081 24 S HN 0.484 nan 8.310 nan 0.000 0.476 25 V N 1.111 121.010 119.914 -0.024 0.000 3.078 25 V HA 1.058 5.177 4.120 -0.001 0.000 0.311 25 V C -0.010 176.062 176.094 -0.037 0.000 1.138 25 V CA -0.493 61.782 62.300 -0.042 0.000 1.007 25 V CB 1.371 33.189 31.823 -0.008 0.000 1.045 25 V HN 1.044 nan 8.190 nan 0.000 0.432 26 G N 0.828 109.402 108.800 -0.375 0.000 2.482 26 G HA2 0.741 4.700 3.960 -0.001 0.000 0.317 26 G HA3 0.741 4.700 3.960 -0.001 0.000 0.317 26 G C -2.138 172.465 174.900 -0.495 0.000 1.241 26 G CA -0.703 43.961 45.100 -0.728 0.000 0.967 26 G HN 0.745 nan 8.290 nan 0.000 0.482 27 Y N -0.076 120.159 120.300 -0.109 0.000 2.492 27 Y HA 0.507 5.057 4.550 -0.001 0.000 0.346 27 Y C -0.284 175.820 175.900 0.341 0.000 0.997 27 Y CA -0.754 57.487 58.100 0.235 0.000 1.025 27 Y CB 2.979 41.593 38.460 0.257 0.000 1.263 27 Y HN 0.378 nan 8.280 nan 0.000 0.454 28 V N 4.472 124.731 119.914 0.575 0.000 2.350 28 V HA 0.312 4.431 4.120 -0.001 0.000 0.285 28 V C -0.298 176.038 176.094 0.404 0.000 1.014 28 V CA -0.670 61.862 62.300 0.386 0.000 0.831 28 V CB 0.737 32.716 31.823 0.259 0.000 1.000 28 V HN 0.994 nan 8.190 nan 0.000 0.433 29 D N 3.353 123.945 120.400 0.321 0.000 3.845 29 D HA -0.221 4.418 4.640 -0.001 0.000 0.144 29 D C 0.495 176.972 176.300 0.295 0.000 0.889 29 D CA 1.801 55.961 54.000 0.267 0.000 1.096 29 D CB -0.348 40.640 40.800 0.313 0.000 0.515 29 D HN 0.696 nan 8.370 nan 0.000 0.525 30 D N 0.627 121.222 120.400 0.325 0.000 2.463 30 D HA 0.169 4.809 4.640 -0.001 0.000 0.224 30 D C -0.327 176.387 176.300 0.691 0.000 1.174 30 D CA 0.346 54.568 54.000 0.369 0.000 0.829 30 D CB 0.407 41.238 40.800 0.052 0.000 0.993 30 D HN 0.025 nan 8.370 nan 0.000 0.497 31 T N 1.009 115.979 114.554 0.694 0.000 2.791 31 T HA 0.166 4.516 4.350 -0.001 0.000 0.288 31 T C -0.084 174.802 174.700 0.311 0.000 0.999 31 T CA -0.517 61.905 62.100 0.536 0.000 0.952 31 T CB 2.456 71.636 68.868 0.521 0.000 0.938 31 T HN -0.056 nan 8.240 nan 0.000 0.444 32 Q N 2.969 122.713 119.800 -0.092 0.000 2.288 32 Q HA 0.285 4.625 4.340 -0.001 0.000 0.258 32 Q C -0.124 175.759 176.000 -0.196 0.000 0.957 32 Q CA -0.252 55.211 55.803 -0.566 0.000 0.919 32 Q CB 0.322 28.611 28.738 -0.749 0.000 1.185 32 Q HN 0.846 nan 8.270 nan 0.000 0.408 33 F N 2.475 122.240 119.950 -0.308 0.000 2.752 33 F HA 0.473 5.000 4.527 -0.000 0.000 0.310 33 F C -0.546 175.125 175.800 -0.215 0.000 1.097 33 F CA -0.386 57.395 58.000 -0.364 0.000 1.238 33 F CB 0.653 39.313 39.000 -0.566 0.000 1.061 33 F HN 0.233 nan 8.300 nan 0.000 0.591 34 V N 1.525 120.951 119.914 -0.814 0.000 3.007 34 V HA 0.717 4.837 4.120 -0.001 0.000 0.311 34 V C -1.216 174.707 176.094 -0.285 0.000 1.120 34 V CA -0.852 61.165 62.300 -0.472 0.000 0.980 34 V CB 2.662 34.099 31.823 -0.643 0.000 1.033 34 V HN 0.486 nan 8.190 nan 0.000 0.429 35 R N 3.089 123.538 120.500 -0.086 0.000 2.629 35 R HA 0.709 5.048 4.340 -0.001 0.000 0.266 35 R C -2.258 174.098 176.300 0.094 0.000 1.051 35 R CA -0.604 55.475 56.100 -0.035 0.000 0.895 35 R CB 1.650 31.909 30.300 -0.068 0.000 1.246 35 R HN 0.580 nan 8.270 nan 0.000 0.459 36 F N 2.299 122.207 119.950 -0.070 0.000 2.588 36 F HA 0.477 5.004 4.527 -0.001 0.000 0.318 36 F C -1.846 173.949 175.800 -0.008 0.000 1.155 36 F CA -0.581 57.397 58.000 -0.037 0.000 0.967 36 F CB 2.313 41.281 39.000 -0.053 0.000 1.236 36 F HN 0.716 nan 8.300 nan 0.000 0.455 37 D N 3.242 123.191 120.400 -0.752 0.000 2.549 37 D HA 0.180 4.820 4.640 -0.001 0.000 0.251 37 D C 0.593 176.458 176.300 -0.725 0.000 1.153 37 D CA 0.018 53.695 54.000 -0.538 0.000 0.861 37 D CB 2.232 42.879 40.800 -0.255 0.000 1.207 37 D HN 0.587 nan 8.370 nan 0.000 0.543 38 S N 2.513 117.917 115.700 -0.492 0.000 2.469 38 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 38 S C 0.860 175.397 174.600 -0.104 0.000 0.998 38 S CA 0.814 58.879 58.200 -0.225 0.000 0.957 38 S CB 0.115 63.440 63.200 0.209 0.000 0.764 38 S HN 0.358 nan 8.310 nan 0.000 0.514 39 D N 1.861 122.199 120.400 -0.103 0.000 2.339 39 D HA 0.469 5.108 4.640 -0.001 0.000 0.217 39 D C 0.935 177.188 176.300 -0.080 0.000 1.050 39 D CA 0.433 54.397 54.000 -0.060 0.000 0.856 39 D CB 0.123 40.897 40.800 -0.042 0.000 0.922 39 D HN 0.602 nan 8.370 nan 0.000 0.518 40 A N 0.569 123.309 122.820 -0.134 0.000 2.455 40 A HA 0.384 4.704 4.320 -0.001 0.000 0.244 40 A C 1.786 179.324 177.584 -0.075 0.000 1.099 40 A CA 0.467 52.433 52.037 -0.118 0.000 0.786 40 A CB 0.193 19.093 19.000 -0.167 0.000 1.051 40 A HN 0.176 nan 8.150 nan 0.000 0.508 41 A N 0.326 123.110 122.820 -0.059 0.000 1.841 41 A HA 0.083 4.402 4.320 -0.001 0.000 0.216 41 A C 1.609 179.176 177.584 -0.028 0.000 1.199 41 A CA 2.291 54.305 52.037 -0.038 0.000 0.621 41 A CB -0.642 18.336 19.000 -0.037 0.000 0.835 41 A HN 1.661 nan 8.150 nan 0.000 0.445 42 S N 0.384 116.067 115.700 -0.029 0.000 2.395 42 S HA 0.515 4.984 4.470 -0.001 0.000 0.207 42 S C -3.034 171.564 174.600 -0.003 0.000 1.454 42 S CA -1.623 56.572 58.200 -0.007 0.000 1.211 42 S CB 0.298 63.498 63.200 0.000 0.000 1.093 42 S HN 0.100 nan 8.310 nan 0.000 0.472 43 P HA 0.066 nan 4.420 nan 0.000 0.255 43 P C -0.504 176.904 177.300 0.180 0.000 1.161 43 P CA 0.560 63.647 63.100 -0.022 0.000 0.768 43 P CB 0.024 31.694 31.700 -0.050 0.000 0.746 44 R N 0.921 121.541 120.500 0.200 0.000 2.716 44 R HA 0.537 4.877 4.340 -0.001 0.000 0.271 44 R C -1.036 175.471 176.300 0.346 0.000 1.028 44 R CA -1.249 55.023 56.100 0.288 0.000 0.883 44 R CB 0.828 31.209 30.300 0.135 0.000 1.250 44 R HN 0.066 nan 8.270 nan 0.000 0.465 45 E N 1.347 121.743 120.200 0.326 0.000 2.366 45 E HA 0.072 4.421 4.350 -0.001 0.000 0.266 45 E C -1.077 175.697 176.600 0.289 0.000 1.015 45 E CA 0.470 57.067 56.400 0.329 0.000 0.906 45 E CB 0.732 30.620 29.700 0.313 0.000 0.979 45 E HN 0.461 nan 8.360 nan 0.000 0.443 46 E N 5.334 125.651 120.200 0.195 0.000 2.238 46 E HA 0.375 4.725 4.350 -0.001 0.000 0.267 46 E C -2.304 174.337 176.600 0.068 0.000 0.887 46 E CA -2.349 54.057 56.400 0.011 0.000 0.769 46 E CB 1.813 31.486 29.700 -0.044 0.000 1.187 46 E HN 0.478 nan 8.360 nan 0.000 0.416 47 P HA 0.168 nan 4.420 nan 0.000 0.274 47 P C -0.343 176.923 177.300 -0.056 0.000 1.231 47 P CA -0.321 62.815 63.100 0.059 0.000 0.790 47 P CB 1.064 32.746 31.700 -0.030 0.000 0.951 48 R N 0.318 120.764 120.500 -0.090 0.000 2.527 48 R HA 0.488 4.828 4.340 -0.001 0.000 0.402 48 R C -0.300 175.905 176.300 -0.159 0.000 0.933 48 R CA -0.225 55.797 56.100 -0.130 0.000 1.171 48 R CB 0.834 31.041 30.300 -0.154 0.000 1.612 48 R HN 0.591 nan 8.270 nan 0.000 0.546 49 A N 1.504 124.183 122.820 -0.235 0.000 2.459 49 A HA 0.549 4.868 4.320 -0.001 0.000 0.296 49 A C -2.066 175.263 177.584 -0.425 0.000 1.039 49 A CA -1.128 50.699 52.037 -0.351 0.000 0.698 49 A CB 1.879 20.545 19.000 -0.556 0.000 1.261 49 A HN -0.175 nan 8.150 nan 0.000 0.405 50 P HA -0.227 nan 4.420 nan 0.000 0.216 50 P C 1.552 178.795 177.300 -0.094 0.000 1.167 50 P CA 2.214 65.244 63.100 -0.117 0.000 0.914 50 P CB -0.349 31.348 31.700 -0.006 0.000 0.793 51 W N 0.003 121.319 121.300 0.027 0.000 2.424 51 W HA -0.092 4.568 4.660 -0.000 0.000 0.264 51 W C 1.605 178.143 176.519 0.033 0.000 1.229 51 W CA 0.020 57.375 57.345 0.017 0.000 1.208 51 W CB -1.621 27.830 29.460 -0.015 0.000 1.127 51 W HN -0.081 nan 8.180 nan 0.000 0.588 52 I N 1.700 122.093 120.570 -0.295 0.000 3.226 52 I HA -0.077 4.093 4.170 -0.001 0.000 0.277 52 I C 2.240 178.483 176.117 0.210 0.000 1.243 52 I CA 0.939 62.168 61.300 -0.119 0.000 1.459 52 I CB -0.280 37.486 38.000 -0.390 0.000 1.093 52 I HN -0.110 nan 8.210 nan 0.000 0.453 53 E N 0.318 120.626 120.200 0.180 0.000 2.204 53 E HA -0.305 4.045 4.350 -0.001 0.000 0.195 53 E C 1.894 178.658 176.600 0.272 0.000 0.990 53 E CA 1.413 57.959 56.400 0.242 0.000 0.821 53 E CB -0.227 29.511 29.700 0.063 0.000 0.750 53 E HN 0.720 nan 8.360 nan 0.000 0.477 54 Q N 1.182 121.102 119.800 0.200 0.000 2.226 54 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 54 Q C 0.492 176.606 176.000 0.189 0.000 0.975 54 Q CA 0.684 56.589 55.803 0.170 0.000 0.866 54 Q CB -0.212 28.607 28.738 0.134 0.000 0.915 54 Q HN 0.088 nan 8.270 nan 0.000 0.440 55 E N 1.759 122.068 120.200 0.180 0.000 2.467 55 E HA 0.036 4.385 4.350 -0.001 0.000 0.264 55 E C 0.377 177.130 176.600 0.254 0.000 1.020 55 E CA 0.812 57.257 56.400 0.075 0.000 0.945 55 E CB 0.318 29.786 29.700 -0.386 0.000 0.942 55 E HN 0.396 nan 8.360 nan 0.000 0.449 56 G N 2.678 111.601 108.800 0.205 0.000 2.636 56 G HA2 0.076 4.035 3.960 -0.001 0.000 0.246 56 G HA3 0.076 4.035 3.960 -0.001 0.000 0.246 56 G C -1.275 173.856 174.900 0.386 0.000 1.216 56 G CA -0.835 44.421 45.100 0.260 0.000 0.854 56 G HN 0.348 nan 8.290 nan 0.000 0.572 57 P HA -0.139 nan 4.420 nan 0.000 0.221 57 P C 1.155 178.638 177.300 0.305 0.000 1.145 57 P CA 1.305 64.626 63.100 0.369 0.000 0.795 57 P CB 0.318 32.148 31.700 0.217 0.000 0.775 58 E N -0.317 120.022 120.200 0.232 0.000 2.028 58 E HA -0.235 4.115 4.350 -0.001 0.000 0.191 58 E C 2.210 178.897 176.600 0.144 0.000 0.988 58 E CA 0.736 57.237 56.400 0.169 0.000 0.799 58 E CB -1.004 28.788 29.700 0.152 0.000 0.755 58 E HN 0.078 nan 8.360 nan 0.000 0.447 59 Y N 0.063 120.364 120.300 0.002 0.000 2.040 59 Y HA -0.311 4.239 4.550 -0.001 0.000 0.275 59 Y C 1.756 177.505 175.900 -0.252 0.000 1.171 59 Y CA 2.549 60.535 58.100 -0.189 0.000 1.123 59 Y CB -0.709 37.528 38.460 -0.372 0.000 0.963 59 Y HN 0.189 nan 8.280 nan 0.000 0.493 60 W N 0.873 122.285 121.300 0.187 0.000 2.338 60 W HA -0.226 4.434 4.660 -0.001 0.000 0.304 60 W C 2.292 178.787 176.519 -0.039 0.000 1.212 60 W CA 1.246 58.625 57.345 0.058 0.000 1.264 60 W CB -0.459 29.084 29.460 0.139 0.000 1.142 60 W HN 0.119 nan 8.180 nan 0.000 0.512 61 D N -0.233 120.282 120.400 0.191 0.000 2.103 61 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 61 D C 2.052 178.350 176.300 -0.003 0.000 0.978 61 D CA 1.328 55.387 54.000 0.097 0.000 0.829 61 D CB -0.527 40.330 40.800 0.095 0.000 0.981 61 D HN 0.028 nan 8.370 nan 0.000 0.464 62 R N 1.354 121.821 120.500 -0.056 0.000 2.096 62 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 62 R C 1.629 177.817 176.300 -0.187 0.000 1.127 62 R CA 1.258 57.294 56.100 -0.107 0.000 0.968 62 R CB -0.404 29.834 30.300 -0.103 0.000 0.861 62 R HN 0.068 nan 8.270 nan 0.000 0.440 63 N N -0.790 117.739 118.700 -0.285 0.000 2.216 63 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 63 N C 1.339 176.719 175.510 -0.218 0.000 1.017 63 N CA 1.760 54.616 53.050 -0.325 0.000 0.861 63 N CB -0.179 38.017 38.487 -0.486 0.000 0.986 63 N HN 0.267 nan 8.380 nan 0.000 0.428 64 T N 1.355 115.847 114.554 -0.103 0.000 2.746 64 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 64 T C 1.890 176.509 174.700 -0.135 0.000 1.039 64 T CA 1.061 63.122 62.100 -0.064 0.000 1.142 64 T CB -0.062 68.845 68.868 0.065 0.000 0.866 64 T HN 0.333 nan 8.240 nan 0.000 0.444 65 Q N 0.304 120.044 119.800 -0.100 0.000 2.030 65 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 65 Q C 2.328 178.241 176.000 -0.145 0.000 0.986 65 Q CA 1.538 57.284 55.803 -0.095 0.000 0.843 65 Q CB -0.317 28.381 28.738 -0.065 0.000 0.904 65 Q HN 0.528 nan 8.270 nan 0.000 0.420 66 I N 0.228 120.697 120.570 -0.168 0.000 2.264 66 I HA -0.369 3.801 4.170 -0.001 0.000 0.248 66 I C 2.448 178.429 176.117 -0.227 0.000 1.111 66 I CA 0.819 62.015 61.300 -0.173 0.000 1.382 66 I CB -0.288 37.605 38.000 -0.178 0.000 1.060 66 I HN 0.411 nan 8.210 nan 0.000 0.418 67 C N 0.504 119.567 119.300 -0.395 0.000 2.466 67 C HA -0.095 4.365 4.460 -0.001 0.000 0.278 67 C C 2.751 177.370 174.990 -0.618 0.000 1.288 67 C CA 0.535 59.112 59.018 -0.735 0.000 1.722 67 C CB -0.777 25.956 27.740 -1.679 0.000 2.017 67 C HN 0.411 nan 8.230 nan 0.000 0.488 68 K N 0.420 120.586 120.400 -0.389 0.000 2.097 68 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 68 K C 1.960 178.477 176.600 -0.138 0.000 1.049 68 K CA 1.786 57.989 56.287 -0.140 0.000 0.933 68 K CB -0.379 32.097 32.500 -0.040 0.000 0.717 68 K HN 0.498 nan 8.250 nan 0.000 0.442 69 T N 0.894 115.362 114.554 -0.142 0.000 2.746 69 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 69 T C 1.609 176.228 174.700 -0.135 0.000 1.039 69 T CA 1.618 63.650 62.100 -0.113 0.000 1.142 69 T CB -0.373 68.437 68.868 -0.097 0.000 0.866 69 T HN 0.303 nan 8.240 nan 0.000 0.444 70 N N 0.536 119.146 118.700 -0.151 0.000 2.272 70 N HA -0.105 4.635 4.740 -0.001 0.000 0.185 70 N C 1.785 177.100 175.510 -0.325 0.000 1.014 70 N CA 1.318 54.291 53.050 -0.129 0.000 0.870 70 N CB -0.363 38.141 38.487 0.028 0.000 0.975 70 N HN 0.170 nan 8.380 nan 0.000 0.433 71 T N 0.066 114.328 114.554 -0.487 0.000 2.788 71 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 71 T C 1.534 175.971 174.700 -0.438 0.000 1.044 71 T CA 1.067 62.618 62.100 -0.916 0.000 1.139 71 T CB -0.089 68.525 68.868 -0.423 0.000 0.867 71 T HN 0.329 nan 8.240 nan 0.000 0.454 72 Q N 0.191 119.876 119.800 -0.191 0.000 2.033 72 Q HA -0.035 4.305 4.340 -0.001 0.000 0.196 72 Q C 2.748 178.731 176.000 -0.030 0.000 0.970 72 Q CA 1.663 57.429 55.803 -0.062 0.000 0.828 72 Q CB -1.276 27.433 28.738 -0.048 0.000 0.895 72 Q HN 0.562 nan 8.270 nan 0.000 0.440 73 T N 1.108 115.629 114.554 -0.056 0.000 2.746 73 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 73 T C 1.067 175.774 174.700 0.011 0.000 1.039 73 T CA 1.592 63.670 62.100 -0.037 0.000 1.142 73 T CB -0.127 68.696 68.868 -0.075 0.000 0.866 73 T HN 0.025 nan 8.240 nan 0.000 0.444 74 D N 0.097 120.537 120.400 0.067 0.000 2.363 74 D HA 0.085 4.725 4.640 -0.001 0.000 0.226 74 D C 2.078 178.552 176.300 0.291 0.000 1.020 74 D CA 0.161 54.282 54.000 0.201 0.000 0.892 74 D CB -0.248 40.779 40.800 0.377 0.000 0.900 74 D HN 0.470 nan 8.370 nan 0.000 0.531 75 R N 0.615 121.273 120.500 0.263 0.000 2.100 75 R HA -0.006 4.334 4.340 -0.001 0.000 0.220 75 R C 1.677 178.037 176.300 0.100 0.000 1.091 75 R CA 0.605 56.856 56.100 0.251 0.000 0.986 75 R CB 0.241 30.681 30.300 0.232 0.000 0.888 75 R HN 0.094 nan 8.270 nan 0.000 0.444 76 E N 0.065 120.297 120.200 0.052 0.000 2.051 76 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 76 E C 1.942 178.513 176.600 -0.049 0.000 0.991 76 E CA 1.467 57.862 56.400 -0.008 0.000 0.799 76 E CB 0.066 29.755 29.700 -0.018 0.000 0.748 76 E HN 0.265 nan 8.360 nan 0.000 0.449 77 S N 1.162 116.844 115.700 -0.030 0.000 2.359 77 S HA -0.188 4.282 4.470 -0.001 0.000 0.223 77 S C 2.067 176.581 174.600 -0.144 0.000 1.039 77 S CA 1.031 59.180 58.200 -0.085 0.000 1.042 77 S CB -0.332 62.846 63.200 -0.037 0.000 0.915 77 S HN 0.203 nan 8.310 nan 0.000 0.439 78 L N 0.712 121.907 121.223 -0.047 0.000 2.083 78 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 78 L C 2.763 179.570 176.870 -0.107 0.000 1.083 78 L CA 1.236 56.051 54.840 -0.042 0.000 0.752 78 L CB -0.357 41.741 42.059 0.066 0.000 0.899 78 L HN 0.225 nan 8.230 nan 0.000 0.433 79 R N -0.268 120.174 120.500 -0.096 0.000 2.073 79 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 79 R C 2.146 178.294 176.300 -0.253 0.000 1.134 79 R CA 1.669 57.696 56.100 -0.121 0.000 0.952 79 R CB -0.338 29.913 30.300 -0.083 0.000 0.850 79 R HN 0.396 nan 8.270 nan 0.000 0.433 80 N N 0.547 119.037 118.700 -0.349 0.000 2.104 80 N HA -0.155 4.584 4.740 -0.001 0.000 0.190 80 N C 1.570 176.441 175.510 -1.064 0.000 1.024 80 N CA 0.928 53.583 53.050 -0.658 0.000 0.853 80 N CB -0.309 37.822 38.487 -0.593 0.000 1.008 80 N HN 0.059 nan 8.380 nan 0.000 0.424 81 L N 1.300 122.067 121.223 -0.760 0.000 2.083 81 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 81 L C 2.067 178.689 176.870 -0.414 0.000 1.083 81 L CA 1.345 55.758 54.840 -0.713 0.000 0.752 81 L CB -0.780 40.735 42.059 -0.907 0.000 0.899 81 L HN 0.141 nan 8.230 nan 0.000 0.433 82 R N -1.354 118.963 120.500 -0.305 0.000 2.148 82 R HA -0.063 4.276 4.340 -0.001 0.000 0.223 82 R C 2.162 178.377 176.300 -0.143 0.000 1.088 82 R CA 0.898 56.902 56.100 -0.160 0.000 0.985 82 R CB -0.409 29.827 30.300 -0.106 0.000 0.880 82 R HN 0.462 nan 8.270 nan 0.000 0.451 83 G N -0.253 108.378 108.800 -0.282 0.000 2.394 83 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.215 83 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.215 83 G C 0.805 175.617 174.900 -0.146 0.000 1.165 83 G CA 0.337 45.298 45.100 -0.231 0.000 0.784 83 G HN 0.200 nan 8.290 nan 0.000 0.535 84 Y N 0.068 120.248 120.300 -0.199 0.000 2.145 84 Y HA -0.019 4.531 4.550 -0.001 0.000 0.286 84 Y C 1.958 177.660 175.900 -0.330 0.000 1.145 84 Y CA 0.134 58.036 58.100 -0.329 0.000 1.148 84 Y CB -0.907 37.230 38.460 -0.539 0.000 0.981 84 Y HN 0.265 nan 8.280 nan 0.000 0.507 85 Y N 0.271 120.635 120.300 0.107 0.000 2.495 85 Y HA 0.144 4.694 4.550 -0.001 0.000 0.293 85 Y C 0.817 176.741 175.900 0.041 0.000 1.186 85 Y CA -0.517 57.633 58.100 0.083 0.000 1.266 85 Y CB -0.885 37.647 38.460 0.119 0.000 1.101 85 Y HN 0.117 nan 8.280 nan 0.000 0.517 86 N N 1.648 120.417 118.700 0.115 0.000 2.707 86 N HA -0.255 4.485 4.740 -0.001 0.000 0.253 86 N C -0.905 174.653 175.510 0.080 0.000 0.998 86 N CA 0.613 53.707 53.050 0.072 0.000 0.751 86 N CB -0.781 37.745 38.487 0.066 0.000 0.920 86 N HN 0.522 nan 8.380 nan 0.000 0.539 87 Q N -0.161 119.681 119.800 0.071 0.000 2.245 87 Q HA 0.450 4.790 4.340 -0.001 0.000 0.256 87 Q C 0.086 176.123 176.000 0.063 0.000 0.942 87 Q CA -0.714 55.129 55.803 0.067 0.000 0.896 87 Q CB 1.152 29.895 28.738 0.009 0.000 1.272 87 Q HN 0.471 nan 8.270 nan 0.000 0.442 88 S N 1.530 117.287 115.700 0.095 0.000 2.568 88 S HA 0.019 4.489 4.470 -0.001 0.000 0.282 88 S C 0.357 175.020 174.600 0.105 0.000 1.338 88 S CA -0.556 57.696 58.200 0.085 0.000 1.045 88 S CB 0.586 63.831 63.200 0.076 0.000 0.873 88 S HN 0.534 nan 8.310 nan 0.000 0.516 89 E N 0.681 120.923 120.200 0.069 0.000 2.320 89 E HA 0.157 4.506 4.350 -0.001 0.000 0.189 89 E C 1.306 177.945 176.600 0.065 0.000 1.100 89 E CA 0.119 56.564 56.400 0.075 0.000 1.009 89 E CB -0.314 29.413 29.700 0.045 0.000 1.145 89 E HN 0.742 nan 8.360 nan 0.000 0.454 90 A N 0.724 123.583 122.820 0.065 0.000 1.887 90 A HA 0.227 4.546 4.320 -0.001 0.000 0.212 90 A C 1.527 179.114 177.584 0.004 0.000 1.198 90 A CA 0.822 52.878 52.037 0.031 0.000 0.628 90 A CB -0.261 18.754 19.000 0.026 0.000 0.847 90 A HN 0.269 nan 8.150 nan 0.000 0.449 91 G N -0.385 108.421 108.800 0.010 0.000 2.572 91 G HA2 0.400 4.360 3.960 -0.001 0.000 0.261 91 G HA3 0.400 4.360 3.960 -0.001 0.000 0.261 91 G C 0.007 174.718 174.900 -0.315 0.000 1.197 91 G CA 0.513 45.519 45.100 -0.155 0.000 0.870 91 G HN 0.418 nan 8.290 nan 0.000 0.548 92 S N 0.057 115.514 115.700 -0.405 0.000 2.457 92 S HA 0.458 4.928 4.470 -0.001 0.000 0.289 92 S C -0.441 173.812 174.600 -0.578 0.000 1.163 92 S CA -0.792 57.212 58.200 -0.327 0.000 1.078 92 S CB 0.185 63.275 63.200 -0.185 0.000 0.987 92 S HN 0.565 nan 8.310 nan 0.000 0.482 93 H N 2.420 121.475 119.070 -0.025 0.000 2.622 93 H HA 0.454 5.009 4.556 -0.001 0.000 0.363 93 H C -0.493 174.825 175.328 -0.017 0.000 1.151 93 H CA -0.561 55.456 56.048 -0.051 0.000 1.184 93 H CB 1.906 31.700 29.762 0.054 0.000 1.643 93 H HN 0.557 nan 8.280 nan 0.000 0.531 94 T N 2.714 117.298 114.554 0.049 0.000 2.829 94 T HA 0.319 4.669 4.350 -0.001 0.000 0.280 94 T C -0.326 174.500 174.700 0.209 0.000 0.999 94 T CA -0.709 61.443 62.100 0.086 0.000 0.983 94 T CB 1.434 70.322 68.868 0.033 0.000 0.968 94 T HN 0.167 nan 8.240 nan 0.000 0.446 95 L N 3.232 124.607 121.223 0.253 0.000 2.333 95 L HA 0.557 4.897 4.340 -0.001 0.000 0.280 95 L C -0.762 176.318 176.870 0.350 0.000 1.004 95 L CA -0.256 54.784 54.840 0.334 0.000 0.820 95 L CB 1.556 43.796 42.059 0.301 0.000 1.247 95 L HN 0.641 nan 8.230 nan 0.000 0.416 96 Q N 3.854 123.885 119.800 0.385 0.000 2.353 96 Q HA 0.459 4.799 4.340 -0.001 0.000 0.268 96 Q C -1.985 174.290 176.000 0.457 0.000 1.045 96 Q CA -0.460 55.583 55.803 0.401 0.000 0.811 96 Q CB 2.594 31.520 28.738 0.313 0.000 1.305 96 Q HN 0.665 nan 8.270 nan 0.000 0.447 97 W N 5.222 126.635 121.300 0.188 0.000 2.715 97 W HA 0.554 5.214 4.660 -0.001 0.000 0.331 97 W C -1.993 174.550 176.519 0.041 0.000 1.031 97 W CA -0.923 56.351 57.345 -0.118 0.000 1.237 97 W CB 1.522 30.847 29.460 -0.226 0.000 1.378 97 W HN 0.484 nan 8.180 nan 0.000 0.454 98 M N 8.747 128.406 119.600 0.098 0.000 2.326 98 M HA 0.445 4.925 4.480 -0.001 0.000 0.306 98 M C -1.988 174.275 176.300 -0.061 0.000 1.054 98 M CA -0.625 54.597 55.300 -0.129 0.000 0.922 98 M CB 1.511 34.098 32.600 -0.021 0.000 1.632 98 M HN 0.579 nan 8.290 nan 0.000 0.436 99 Y N 1.664 121.778 120.300 -0.311 0.000 2.655 99 Y HA 0.933 5.482 4.550 -0.001 0.000 0.336 99 Y C -0.430 175.477 175.900 0.012 0.000 1.154 99 Y CA -0.440 57.620 58.100 -0.066 0.000 1.055 99 Y CB 1.002 39.415 38.460 -0.079 0.000 1.295 99 Y HN 1.000 nan 8.280 nan 0.000 0.465 100 G N -0.757 108.289 108.800 0.411 0.000 2.369 100 G HA2 0.428 4.388 3.960 -0.001 0.000 0.293 100 G HA3 0.428 4.388 3.960 -0.001 0.000 0.293 100 G C -1.487 173.655 174.900 0.403 0.000 1.301 100 G CA -0.517 44.782 45.100 0.331 0.000 0.913 100 G HN 1.666 nan 8.290 nan 0.000 0.540 101 c N -1.206 117.573 118.600 0.298 0.000 2.971 101 c HA 0.930 5.499 4.570 -0.001 0.000 0.310 101 c C -1.222 173.011 174.090 0.239 0.000 1.285 101 c CA -1.178 55.311 56.329 0.268 0.000 1.593 101 c CB 1.753 44.361 42.510 0.164 0.000 2.076 101 c HN 0.746 nan 8.230 nan 0.000 0.472 102 D N 1.014 121.545 120.400 0.218 0.000 2.502 102 D HA 0.608 5.248 4.640 -0.001 0.000 0.249 102 D C -0.465 175.902 176.300 0.113 0.000 1.092 102 D CA -0.064 54.042 54.000 0.177 0.000 0.839 102 D CB 2.061 42.986 40.800 0.208 0.000 1.264 102 D HN 0.896 nan 8.370 nan 0.000 0.511 103 V N -0.203 119.775 119.914 0.106 0.000 2.604 103 V HA 0.956 5.076 4.120 -0.001 0.000 0.305 103 V C 0.723 176.861 176.094 0.072 0.000 1.043 103 V CA -0.794 61.554 62.300 0.080 0.000 0.888 103 V CB 1.462 33.330 31.823 0.076 0.000 0.995 103 V HN 0.450 nan 8.190 nan 0.000 0.429 104 G N 3.408 112.235 108.800 0.045 0.000 2.611 104 G HA2 0.437 4.396 3.960 -0.001 0.000 0.273 104 G HA3 0.437 4.396 3.960 -0.001 0.000 0.273 104 G C -0.997 173.929 174.900 0.044 0.000 1.305 104 G CA -0.605 44.512 45.100 0.028 0.000 1.010 104 G HN 0.690 nan 8.290 nan 0.000 0.509 105 P HA -0.107 nan 4.420 nan 0.000 0.221 105 P C 0.697 178.021 177.300 0.040 0.000 1.145 105 P CA 1.562 64.688 63.100 0.043 0.000 0.795 105 P CB 0.051 31.759 31.700 0.014 0.000 0.775 106 D N -1.207 119.207 120.400 0.023 0.000 2.347 106 D HA 0.066 4.705 4.640 -0.001 0.000 0.215 106 D C 1.551 177.856 176.300 0.009 0.000 0.976 106 D CA 0.939 54.945 54.000 0.011 0.000 0.884 106 D CB -1.006 39.796 40.800 0.003 0.000 0.915 106 D HN 0.273 nan 8.370 nan 0.000 0.526 107 G N -0.168 108.647 108.800 0.024 0.000 2.157 107 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.239 107 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.239 107 G C 0.091 174.995 174.900 0.007 0.000 0.982 107 G CA -0.226 44.883 45.100 0.015 0.000 0.650 107 G HN 0.416 nan 8.290 nan 0.000 0.527 108 R N -0.539 119.967 120.500 0.010 0.000 2.604 108 R HA 0.595 4.934 4.340 -0.001 0.000 0.287 108 R C 0.247 176.555 176.300 0.014 0.000 0.970 108 R CA -1.072 55.031 56.100 0.005 0.000 0.946 108 R CB 1.693 31.992 30.300 -0.002 0.000 1.127 108 R HN 0.234 nan 8.270 nan 0.000 0.473 109 L N 3.058 124.287 121.223 0.011 0.000 2.667 109 L HA -0.120 4.220 4.340 -0.001 0.000 0.278 109 L C 0.545 177.421 176.870 0.011 0.000 1.217 109 L CA 0.848 55.698 54.840 0.016 0.000 0.935 109 L CB 0.206 42.269 42.059 0.007 0.000 1.193 109 L HN 0.685 nan 8.230 nan 0.000 0.493 110 L N 4.818 126.054 121.223 0.022 0.000 2.286 110 L HA 0.256 4.596 4.340 -0.001 0.000 0.203 110 L C 0.685 177.546 176.870 -0.015 0.000 1.068 110 L CA 0.263 55.109 54.840 0.011 0.000 0.811 110 L CB -0.059 42.017 42.059 0.029 0.000 0.989 110 L HN 0.834 nan 8.230 nan 0.000 0.467 111 R N -1.230 119.259 120.500 -0.019 0.000 2.824 111 R HA 0.489 4.828 4.340 -0.001 0.000 0.267 111 R C -1.203 175.011 176.300 -0.144 0.000 1.035 111 R CA -0.473 55.555 56.100 -0.119 0.000 0.887 111 R CB 0.444 30.613 30.300 -0.218 0.000 1.262 111 R HN -0.106 nan 8.270 nan 0.000 0.487 112 G N 0.979 109.650 108.800 -0.215 0.000 2.473 112 G HA2 0.705 4.665 3.960 -0.001 0.000 0.321 112 G HA3 0.705 4.665 3.960 -0.001 0.000 0.321 112 G C -1.663 173.096 174.900 -0.236 0.000 1.200 112 G CA -0.803 44.253 45.100 -0.073 0.000 0.963 112 G HN 0.397 nan 8.290 nan 0.000 0.483 113 Y N -0.606 119.785 120.300 0.152 0.000 2.545 113 Y HA 0.599 5.149 4.550 -0.001 0.000 0.348 113 Y C 0.052 176.103 175.900 0.252 0.000 1.002 113 Y CA -1.081 57.120 58.100 0.169 0.000 1.039 113 Y CB 3.084 41.623 38.460 0.132 0.000 1.271 113 Y HN 0.561 nan 8.280 nan 0.000 0.467 114 N N 1.334 120.302 118.700 0.447 0.000 3.153 114 N HA 0.169 4.909 4.740 -0.001 0.000 0.208 114 N C -1.992 173.832 175.510 0.523 0.000 1.462 114 N CA -0.252 53.096 53.050 0.496 0.000 0.754 114 N CB 0.557 39.342 38.487 0.497 0.000 1.558 114 N HN 0.718 nan 8.380 nan 0.000 0.605 115 Q N 1.030 121.062 119.800 0.387 0.000 2.297 115 Q HA 0.660 5.000 4.340 -0.001 0.000 0.269 115 Q C -1.122 174.984 176.000 0.176 0.000 1.051 115 Q CA -0.670 55.370 55.803 0.394 0.000 0.869 115 Q CB 2.113 31.058 28.738 0.345 0.000 1.346 115 Q HN 0.359 nan 8.270 nan 0.000 0.457 116 F N -0.017 120.207 119.950 0.456 0.000 2.581 116 F HA 0.709 5.235 4.527 -0.001 0.000 0.311 116 F C -0.700 175.335 175.800 0.391 0.000 1.113 116 F CA -0.783 57.467 58.000 0.417 0.000 0.935 116 F CB 2.083 41.309 39.000 0.377 0.000 1.232 116 F HN 0.550 nan 8.300 nan 0.000 0.445 117 A N 2.199 125.327 122.820 0.514 0.000 2.414 117 A HA 0.742 5.061 4.320 -0.001 0.000 0.306 117 A C -2.417 175.406 177.584 0.398 0.000 1.054 117 A CA -0.639 51.648 52.037 0.418 0.000 0.724 117 A CB 1.275 20.456 19.000 0.303 0.000 1.267 117 A HN 0.662 nan 8.150 nan 0.000 0.418 118 Y N 1.456 121.872 120.300 0.194 0.000 2.364 118 Y HA 0.419 4.969 4.550 -0.001 0.000 0.340 118 Y C 0.059 176.004 175.900 0.075 0.000 0.975 118 Y CA -0.912 57.240 58.100 0.087 0.000 1.089 118 Y CB 1.149 39.609 38.460 0.001 0.000 1.192 118 Y HN 0.902 nan 8.280 nan 0.000 0.454 119 D N 4.309 124.458 120.400 -0.418 0.000 2.792 119 D HA -0.209 4.430 4.640 -0.001 0.000 0.231 119 D C 1.190 177.417 176.300 -0.122 0.000 1.160 119 D CA 2.017 55.810 54.000 -0.344 0.000 0.697 119 D CB -1.099 39.390 40.800 -0.519 0.000 1.070 119 D HN 1.216 nan 8.370 nan 0.000 0.426 120 G N -1.091 107.701 108.800 -0.013 0.000 2.195 120 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.246 120 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.246 120 G C 0.352 175.294 174.900 0.070 0.000 0.984 120 G CA 0.526 45.645 45.100 0.033 0.000 0.633 120 G HN 0.457 nan 8.290 nan 0.000 0.525 121 K N 0.676 121.131 120.400 0.092 0.000 2.156 121 K HA 0.413 4.733 4.320 -0.001 0.000 0.254 121 K C -0.751 175.979 176.600 0.217 0.000 0.950 121 K CA -0.988 55.377 56.287 0.130 0.000 0.849 121 K CB 0.968 33.528 32.500 0.101 0.000 1.100 121 K HN 0.045 nan 8.250 nan 0.000 0.434 122 D N 1.505 122.025 120.400 0.201 0.000 2.533 122 D HA -0.110 4.530 4.640 -0.001 0.000 0.236 122 D C 0.048 176.530 176.300 0.303 0.000 1.137 122 D CA 0.829 54.975 54.000 0.242 0.000 0.867 122 D CB 0.386 41.294 40.800 0.180 0.000 1.170 122 D HN 0.454 nan 8.370 nan 0.000 0.474 123 Y N 3.165 123.601 120.300 0.228 0.000 2.624 123 Y HA 0.395 4.945 4.550 -0.001 0.000 0.260 123 Y C 0.104 176.086 175.900 0.137 0.000 1.090 123 Y CA 0.022 58.241 58.100 0.197 0.000 1.347 123 Y CB 0.542 39.143 38.460 0.235 0.000 1.349 123 Y HN 0.412 nan 8.280 nan 0.000 0.502 124 I N 0.954 121.680 120.570 0.261 0.000 2.722 124 I HA 0.679 4.849 4.170 -0.001 0.000 0.295 124 I C -1.778 174.629 176.117 0.484 0.000 1.161 124 I CA -0.986 60.404 61.300 0.150 0.000 1.032 124 I CB 2.021 39.922 38.000 -0.166 0.000 1.244 124 I HN 0.225 nan 8.210 nan 0.000 0.421 125 A N 6.399 129.517 122.820 0.498 0.000 2.486 125 A HA 0.665 4.984 4.320 -0.001 0.000 0.300 125 A C -1.752 176.167 177.584 0.558 0.000 1.048 125 A CA -0.533 51.834 52.037 0.549 0.000 0.696 125 A CB 1.677 20.892 19.000 0.358 0.000 1.278 125 A HN 0.666 nan 8.150 nan 0.000 0.405 126 L N 2.234 123.724 121.223 0.444 0.000 2.319 126 L HA 0.371 4.710 4.340 -0.001 0.000 0.280 126 L C -0.110 176.745 176.870 -0.026 0.000 1.099 126 L CA -0.137 54.673 54.840 -0.050 0.000 0.828 126 L CB 0.215 42.199 42.059 -0.124 0.000 1.150 126 L HN 0.689 nan 8.230 nan 0.000 0.442 127 N N 3.128 121.755 118.700 -0.121 0.000 2.424 127 N HA 0.001 4.741 4.740 -0.001 0.000 0.257 127 N C 0.726 176.172 175.510 -0.106 0.000 1.250 127 N CA -0.066 52.943 53.050 -0.069 0.000 0.946 127 N CB 0.557 39.008 38.487 -0.061 0.000 1.175 127 N HN 0.772 nan 8.380 nan 0.000 0.477 128 E N 0.382 120.527 120.200 -0.092 0.000 2.130 128 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 128 E C 0.348 176.884 176.600 -0.106 0.000 0.998 128 E CA 1.673 58.001 56.400 -0.120 0.000 0.806 128 E CB 0.029 29.672 29.700 -0.095 0.000 0.738 128 E HN 0.605 nan 8.360 nan 0.000 0.459 129 D N 0.188 120.533 120.400 -0.091 0.000 2.371 129 D HA -0.168 4.472 4.640 -0.001 0.000 0.221 129 D C 1.160 177.401 176.300 -0.099 0.000 0.986 129 D CA 0.539 54.489 54.000 -0.082 0.000 0.899 129 D CB -0.396 40.363 40.800 -0.068 0.000 0.902 129 D HN 0.458 nan 8.370 nan 0.000 0.530 130 L N -0.915 120.228 121.223 -0.134 0.000 4.367 130 L HA -0.266 4.074 4.340 -0.001 0.000 0.424 130 L C 0.853 177.613 176.870 -0.185 0.000 1.152 130 L CA 0.707 55.453 54.840 -0.156 0.000 0.974 130 L CB -2.358 39.648 42.059 -0.088 0.000 2.012 130 L HN 0.064 nan 8.230 nan 0.000 0.922 131 S N -1.937 113.647 115.700 -0.193 0.000 2.554 131 S HA 0.190 4.660 4.470 -0.001 0.000 0.227 131 S C 0.568 175.027 174.600 -0.236 0.000 1.050 131 S CA 0.470 58.571 58.200 -0.166 0.000 0.927 131 S CB 0.974 64.121 63.200 -0.088 0.000 0.859 131 S HN 0.675 nan 8.310 nan 0.000 0.494 132 S N -0.221 115.285 115.700 -0.323 0.000 2.651 132 S HA 0.743 5.213 4.470 -0.001 0.000 0.279 132 S C -1.898 172.422 174.600 -0.467 0.000 1.148 132 S CA -0.979 57.018 58.200 -0.337 0.000 0.837 132 S CB 0.694 63.845 63.200 -0.081 0.000 1.138 132 S HN 0.326 nan 8.310 nan 0.000 0.478 133 W N 0.355 121.690 121.300 0.058 0.000 2.576 133 W HA 0.653 5.312 4.660 -0.000 0.000 0.360 133 W C -0.299 176.235 176.519 0.026 0.000 1.109 133 W CA -0.601 56.780 57.345 0.061 0.000 1.237 133 W CB 1.454 30.945 29.460 0.051 0.000 1.369 133 W HN 0.588 nan 8.180 nan 0.000 0.609 134 T N 1.923 116.656 114.554 0.299 0.000 2.892 134 T HA 0.610 4.960 4.350 -0.001 0.000 0.311 134 T C -0.312 174.456 174.700 0.112 0.000 1.033 134 T CA -0.516 61.678 62.100 0.157 0.000 0.991 134 T CB 0.575 69.520 68.868 0.128 0.000 0.981 134 T HN 0.532 nan 8.240 nan 0.000 0.457 135 A N 2.048 124.876 122.820 0.013 0.000 2.293 135 A HA 0.840 5.159 4.320 -0.001 0.000 0.302 135 A C 1.344 178.873 177.584 -0.091 0.000 1.119 135 A CA -0.322 51.640 52.037 -0.124 0.000 0.823 135 A CB 0.494 19.363 19.000 -0.217 0.000 1.097 135 A HN 0.912 nan 8.150 nan 0.000 0.491 136 A N 0.802 123.541 122.820 -0.136 0.000 1.943 136 A HA 0.361 4.680 4.320 -0.001 0.000 0.213 136 A C 0.538 178.101 177.584 -0.035 0.000 1.181 136 A CA 1.600 53.615 52.037 -0.037 0.000 0.653 136 A CB -0.221 18.796 19.000 0.028 0.000 0.833 136 A HN 0.940 nan 8.150 nan 0.000 0.451 137 D N -4.044 116.301 120.400 -0.092 0.000 2.643 137 D HA 0.204 4.843 4.640 -0.001 0.000 0.283 137 D C 0.509 176.721 176.300 -0.146 0.000 1.242 137 D CA 0.322 54.287 54.000 -0.058 0.000 0.863 137 D CB -0.031 40.799 40.800 0.050 0.000 1.382 137 D HN -0.007 nan 8.370 nan 0.000 0.444 138 T N -3.218 111.263 114.554 -0.122 0.000 3.077 138 T HA 0.048 4.398 4.350 -0.001 0.000 0.269 138 T C 1.594 176.126 174.700 -0.281 0.000 1.146 138 T CA 1.215 63.209 62.100 -0.177 0.000 1.091 138 T CB -0.442 68.349 68.868 -0.127 0.000 0.892 138 T HN 0.554 nan 8.240 nan 0.000 0.533 139 A N 1.505 124.137 122.820 -0.313 0.000 1.874 139 A HA 0.576 4.896 4.320 -0.001 0.000 0.214 139 A C 2.763 179.983 177.584 -0.606 0.000 1.189 139 A CA 1.072 52.803 52.037 -0.509 0.000 0.615 139 A CB -1.225 17.403 19.000 -0.620 0.000 0.830 139 A HN 0.700 nan 8.150 nan 0.000 0.443 140 A N -0.582 121.880 122.820 -0.596 0.000 2.067 140 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 140 A C 1.980 179.156 177.584 -0.680 0.000 1.158 140 A CA 1.415 52.870 52.037 -0.970 0.000 0.661 140 A CB -0.481 17.744 19.000 -1.290 0.000 0.801 140 A HN 0.653 nan 8.150 nan 0.000 0.452 141 Q N -0.647 118.859 119.800 -0.490 0.000 2.297 141 Q HA 0.002 4.342 4.340 -0.001 0.000 0.204 141 Q C 1.688 177.443 176.000 -0.408 0.000 0.962 141 Q CA 0.928 56.503 55.803 -0.380 0.000 0.879 141 Q CB -0.213 28.369 28.738 -0.260 0.000 0.947 141 Q HN 0.766 nan 8.270 nan 0.000 0.462 142 I N -0.122 120.145 120.570 -0.506 0.000 2.286 142 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 142 I C 1.981 177.786 176.117 -0.520 0.000 1.104 142 I CA 1.057 62.060 61.300 -0.495 0.000 1.397 142 I CB -0.198 37.392 38.000 -0.682 0.000 1.072 142 I HN 0.137 nan 8.210 nan 0.000 0.417 143 T N -0.171 113.983 114.554 -0.667 0.000 2.821 143 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 143 T C 1.855 175.984 174.700 -0.951 0.000 1.046 143 T CA 1.153 62.747 62.100 -0.843 0.000 1.139 143 T CB -0.221 68.073 68.868 -0.956 0.000 0.871 143 T HN 0.365 nan 8.240 nan 0.000 0.454 144 Q N 0.596 119.951 119.800 -0.742 0.000 2.170 144 Q HA -0.088 4.252 4.340 -0.001 0.000 0.203 144 Q C 2.377 178.164 176.000 -0.354 0.000 0.976 144 Q CA 1.188 56.629 55.803 -0.603 0.000 0.858 144 Q CB 0.038 28.546 28.738 -0.384 0.000 0.907 144 Q HN 0.468 nan 8.270 nan 0.000 0.433 145 R N -0.214 120.114 120.500 -0.286 0.000 2.153 145 R HA -0.042 4.298 4.340 -0.001 0.000 0.218 145 R C 2.238 178.472 176.300 -0.110 0.000 1.072 145 R CA 0.916 56.923 56.100 -0.156 0.000 0.990 145 R CB -0.045 30.168 30.300 -0.144 0.000 0.889 145 R HN 0.099 nan 8.270 nan 0.000 0.452 146 K N 0.198 120.501 120.400 -0.162 0.000 2.031 146 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 146 K C 1.404 178.074 176.600 0.116 0.000 1.049 146 K CA 1.105 57.367 56.287 -0.042 0.000 0.939 146 K CB 0.055 32.513 32.500 -0.070 0.000 0.717 146 K HN 0.108 nan 8.250 nan 0.000 0.438 147 W N 1.848 123.006 121.300 -0.238 0.000 2.467 147 W HA 0.002 4.662 4.660 -0.001 0.000 0.275 147 W C 1.674 178.157 176.519 -0.060 0.000 1.239 147 W CA 0.473 57.684 57.345 -0.223 0.000 1.266 147 W CB -0.401 28.760 29.460 -0.500 0.000 1.112 147 W HN 0.276 nan 8.180 nan 0.000 0.576 148 E N -0.251 120.045 120.200 0.161 0.000 2.158 148 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 148 E C 2.327 179.000 176.600 0.123 0.000 0.982 148 E CA 1.015 57.529 56.400 0.190 0.000 0.823 148 E CB -0.199 29.585 29.700 0.141 0.000 0.766 148 E HN 0.102 nan 8.360 nan 0.000 0.468 149 A N 1.379 124.247 122.820 0.080 0.000 1.898 149 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 149 A C 2.254 179.871 177.584 0.055 0.000 1.181 149 A CA 1.550 53.619 52.037 0.052 0.000 0.620 149 A CB -0.379 18.638 19.000 0.029 0.000 0.819 149 A HN 0.256 nan 8.150 nan 0.000 0.442 150 A N -1.462 121.397 122.820 0.065 0.000 2.259 150 A HA 0.280 4.600 4.320 -0.001 0.000 0.208 150 A C 0.928 178.541 177.584 0.048 0.000 1.201 150 A CA 0.169 52.228 52.037 0.038 0.000 0.824 150 A CB -0.383 18.621 19.000 0.007 0.000 0.838 150 A HN 0.438 nan 8.150 nan 0.000 0.485 151 R N -0.853 119.702 120.500 0.091 0.000 3.264 151 R HA -0.222 4.118 4.340 -0.001 0.000 0.251 151 R C 0.731 177.097 176.300 0.110 0.000 0.971 151 R CA 0.812 56.976 56.100 0.107 0.000 0.658 151 R CB -1.526 28.813 30.300 0.065 0.000 1.095 151 R HN 0.735 nan 8.270 nan 0.000 0.443 152 E N 1.098 121.399 120.200 0.167 0.000 2.051 152 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 152 E C 1.934 178.672 176.600 0.230 0.000 0.991 152 E CA 1.814 58.301 56.400 0.145 0.000 0.799 152 E CB -0.099 29.674 29.700 0.120 0.000 0.748 152 E HN 0.508 nan 8.360 nan 0.000 0.449 153 A N 0.555 123.579 122.820 0.339 0.000 1.917 153 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 153 A C 2.087 179.695 177.584 0.041 0.000 1.182 153 A CA 2.133 54.224 52.037 0.089 0.000 0.633 153 A CB -0.807 18.158 19.000 -0.059 0.000 0.819 153 A HN 0.339 nan 8.150 nan 0.000 0.448 154 E N -0.436 119.799 120.200 0.060 0.000 2.150 154 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 154 E C 2.300 178.927 176.600 0.045 0.000 0.985 154 E CA 1.162 57.585 56.400 0.040 0.000 0.814 154 E CB -0.102 29.621 29.700 0.039 0.000 0.752 154 E HN 0.559 nan 8.360 nan 0.000 0.466 155 Q N -0.048 119.782 119.800 0.049 0.000 2.049 155 Q HA -0.040 4.300 4.340 -0.001 0.000 0.198 155 Q C 2.366 178.409 176.000 0.073 0.000 0.971 155 Q CA 0.950 56.779 55.803 0.042 0.000 0.833 155 Q CB -0.284 28.456 28.738 0.003 0.000 0.896 155 Q HN 0.349 nan 8.270 nan 0.000 0.434 156 L N 0.211 121.480 121.223 0.077 0.000 2.083 156 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 156 L C 2.698 179.654 176.870 0.144 0.000 1.083 156 L CA 1.116 56.029 54.840 0.121 0.000 0.752 156 L CB -0.356 41.770 42.059 0.112 0.000 0.899 156 L HN 0.161 nan 8.230 nan 0.000 0.433 157 R N 0.059 120.605 120.500 0.078 0.000 2.081 157 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 157 R C 2.361 178.704 176.300 0.072 0.000 1.131 157 R CA 1.424 57.557 56.100 0.055 0.000 0.960 157 R CB -0.252 30.059 30.300 0.019 0.000 0.856 157 R HN 0.366 nan 8.270 nan 0.000 0.436 158 A N -0.077 122.793 122.820 0.083 0.000 1.908 158 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 158 A C 1.996 179.649 177.584 0.115 0.000 1.181 158 A CA 1.482 53.569 52.037 0.083 0.000 0.627 158 A CB -0.845 18.203 19.000 0.081 0.000 0.818 158 A HN 0.612 nan 8.150 nan 0.000 0.445 159 Y N 0.437 120.767 120.300 0.049 0.000 2.130 159 Y HA -0.101 4.448 4.550 -0.000 0.000 0.287 159 Y C 1.996 177.961 175.900 0.108 0.000 1.124 159 Y CA 1.872 60.018 58.100 0.076 0.000 1.118 159 Y CB -0.386 38.106 38.460 0.053 0.000 0.994 159 Y HN 0.191 nan 8.280 nan 0.000 0.497 160 L N 0.148 121.453 121.223 0.137 0.000 2.042 160 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 160 L C 2.280 179.141 176.870 -0.015 0.000 1.076 160 L CA 1.947 56.827 54.840 0.067 0.000 0.749 160 L CB -0.578 41.591 42.059 0.182 0.000 0.893 160 L HN 0.279 nan 8.230 nan 0.000 0.432 161 E N -0.484 119.717 120.200 0.001 0.000 2.285 161 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 161 E C 1.813 178.395 176.600 -0.031 0.000 0.997 161 E CA 0.687 57.081 56.400 -0.009 0.000 0.845 161 E CB 0.073 29.774 29.700 0.001 0.000 0.782 161 E HN 0.561 nan 8.360 nan 0.000 0.491 162 G N 0.048 108.817 108.800 -0.052 0.000 2.495 162 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.219 162 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.219 162 G C 1.372 176.222 174.900 -0.083 0.000 1.875 162 G CA 0.479 45.548 45.100 -0.052 0.000 0.757 162 G HN 0.059 nan 8.290 nan 0.000 0.682 163 T N 0.736 115.233 114.554 -0.095 0.000 2.624 163 T HA -0.327 4.023 4.350 -0.001 0.000 0.266 163 T C 2.286 176.955 174.700 -0.052 0.000 1.050 163 T CA 1.789 63.874 62.100 -0.025 0.000 1.163 163 T CB -0.917 67.905 68.868 -0.077 0.000 0.861 163 T HN 0.369 nan 8.240 nan 0.000 0.443 164 c N 0.961 119.293 118.600 -0.447 0.000 2.413 164 c HA -0.086 4.484 4.570 -0.001 0.000 0.277 164 c C 2.837 176.934 174.090 0.011 0.000 1.228 164 c CA 0.938 57.148 56.329 -0.199 0.000 1.731 164 c CB -1.298 41.091 42.510 -0.202 0.000 2.042 164 c HN 0.438 nan 8.230 nan 0.000 0.468 165 V N 0.636 120.532 119.914 -0.030 0.000 2.295 165 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 165 V C 2.505 178.573 176.094 -0.043 0.000 1.049 165 V CA 2.494 64.787 62.300 -0.013 0.000 1.024 165 V CB -0.914 30.893 31.823 -0.026 0.000 0.648 165 V HN 0.660 nan 8.190 nan 0.000 0.447 166 E N -1.132 119.021 120.200 -0.079 0.000 2.085 166 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 166 E C 2.024 178.454 176.600 -0.283 0.000 0.994 166 E CA 1.974 58.259 56.400 -0.191 0.000 0.801 166 E CB -0.193 29.361 29.700 -0.243 0.000 0.743 166 E HN 0.732 nan 8.360 nan 0.000 0.453 167 W N 0.246 121.444 121.300 -0.170 0.000 2.519 167 W HA -0.050 4.609 4.660 -0.000 0.000 0.266 167 W C 2.049 178.305 176.519 -0.439 0.000 1.253 167 W CA 0.016 57.169 57.345 -0.320 0.000 1.274 167 W CB -0.149 29.201 29.460 -0.183 0.000 1.114 167 W HN 0.227 nan 8.180 nan 0.000 0.596 168 L N 0.907 122.135 121.223 0.007 0.000 2.056 168 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 168 L C 2.278 179.087 176.870 -0.102 0.000 1.078 168 L CA 1.842 56.692 54.840 0.017 0.000 0.749 168 L CB -0.737 41.362 42.059 0.067 0.000 0.901 168 L HN -0.100 nan 8.230 nan 0.000 0.433 169 R N -0.809 119.609 120.500 -0.137 0.000 2.092 169 R HA -0.130 4.209 4.340 -0.001 0.000 0.231 169 R C 2.414 178.581 176.300 -0.221 0.000 1.119 169 R CA 1.324 57.322 56.100 -0.170 0.000 0.970 169 R CB -0.331 29.877 30.300 -0.154 0.000 0.864 169 R HN 0.383 nan 8.270 nan 0.000 0.440 170 R N 0.137 120.463 120.500 -0.290 0.000 2.090 170 R HA -0.116 4.224 4.340 -0.001 0.000 0.228 170 R C 1.668 177.835 176.300 -0.223 0.000 1.110 170 R CA 1.507 57.421 56.100 -0.309 0.000 0.973 170 R CB -0.073 29.943 30.300 -0.475 0.000 0.869 170 R HN 0.444 nan 8.270 nan 0.000 0.440 171 H N -0.268 118.685 119.070 -0.195 0.000 2.395 171 H HA -0.027 4.529 4.556 -0.001 0.000 0.299 171 H C 2.007 176.944 175.328 -0.651 0.000 1.070 171 H CA 1.149 56.946 56.048 -0.418 0.000 1.356 171 H CB 0.135 29.660 29.762 -0.396 0.000 1.401 171 H HN 0.144 nan 8.280 nan 0.000 0.524 172 L N 0.546 121.563 121.223 -0.344 0.000 2.362 172 L HA -0.126 4.213 4.340 -0.001 0.000 0.219 172 L C 2.337 179.004 176.870 -0.338 0.000 1.134 172 L CA 0.760 55.357 54.840 -0.405 0.000 0.807 172 L CB 0.034 41.855 42.059 -0.397 0.000 0.927 172 L HN 0.307 nan 8.230 nan 0.000 0.447 173 E N 0.383 120.420 120.200 -0.270 0.000 2.057 173 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 173 E C 1.875 178.363 176.600 -0.187 0.000 0.969 173 E CA 0.933 57.214 56.400 -0.198 0.000 0.812 173 E CB -0.009 29.596 29.700 -0.159 0.000 0.777 173 E HN 0.224 nan 8.360 nan 0.000 0.455 174 N N 0.065 118.658 118.700 -0.178 0.000 2.289 174 N HA -0.075 4.665 4.740 -0.001 0.000 0.184 174 N C 1.294 176.708 175.510 -0.160 0.000 1.016 174 N CA 1.401 54.394 53.050 -0.095 0.000 0.872 174 N CB -0.167 38.343 38.487 0.038 0.000 0.973 174 N HN 0.317 nan 8.380 nan 0.000 0.433 175 G N 0.891 109.401 108.800 -0.483 0.000 3.453 175 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.263 175 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.263 175 G C 1.269 175.909 174.900 -0.432 0.000 1.060 175 G CA -0.219 44.472 45.100 -0.682 0.000 0.793 175 G HN 0.331 nan 8.290 nan 0.000 0.532 176 K N 0.751 120.972 120.400 -0.298 0.000 2.189 176 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 176 K C 1.665 178.193 176.600 -0.120 0.000 1.046 176 K CA 1.533 57.703 56.287 -0.196 0.000 0.928 176 K CB -0.193 32.220 32.500 -0.144 0.000 0.720 176 K HN 0.357 nan 8.250 nan 0.000 0.458 177 E N 1.166 121.311 120.200 -0.093 0.000 2.110 177 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 177 E C 0.859 177.435 176.600 -0.040 0.000 0.988 177 E CA 1.790 58.164 56.400 -0.043 0.000 0.804 177 E CB 0.151 29.842 29.700 -0.014 0.000 0.745 177 E HN 0.637 nan 8.360 nan 0.000 0.458 178 T N -2.773 111.743 114.554 -0.063 0.000 3.200 178 T HA 0.321 4.670 4.350 -0.001 0.000 0.284 178 T C 1.174 175.795 174.700 -0.131 0.000 1.009 178 T CA -0.402 61.656 62.100 -0.071 0.000 0.907 178 T CB 0.266 69.145 68.868 0.018 0.000 1.120 178 T HN 0.043 nan 8.240 nan 0.000 0.534 179 L N -0.783 120.364 121.223 -0.127 0.000 2.953 179 L HA 0.382 4.722 4.340 -0.001 0.000 0.258 179 L C 1.828 178.729 176.870 0.051 0.000 1.100 179 L CA 0.041 54.841 54.840 -0.067 0.000 0.971 179 L CB 0.423 42.333 42.059 -0.250 0.000 1.474 179 L HN 0.148 nan 8.230 nan 0.000 0.540 180 Q N 0.389 120.186 119.800 -0.004 0.000 2.188 180 Q HA 0.181 4.521 4.340 -0.001 0.000 0.212 180 Q C 0.239 176.289 176.000 0.083 0.000 0.846 180 Q CA -0.110 55.730 55.803 0.062 0.000 0.989 180 Q CB 1.144 29.871 28.738 -0.018 0.000 1.114 180 Q HN 0.155 nan 8.270 nan 0.000 0.488 181 R N 0.618 121.167 120.500 0.083 0.000 2.460 181 R HA 0.616 4.956 4.340 -0.001 0.000 0.303 181 R C -1.327 175.081 176.300 0.180 0.000 0.968 181 R CA -0.191 55.963 56.100 0.091 0.000 0.889 181 R CB 1.165 31.490 30.300 0.043 0.000 1.123 181 R HN 0.030 nan 8.270 nan 0.000 0.455 182 A N 3.961 126.893 122.820 0.188 0.000 2.287 182 A HA 0.303 4.623 4.320 -0.001 0.000 0.317 182 A C -1.243 176.511 177.584 0.283 0.000 1.220 182 A CA -0.803 51.396 52.037 0.271 0.000 0.835 182 A CB 0.938 20.045 19.000 0.180 0.000 1.180 182 A HN 0.722 nan 8.150 nan 0.000 0.500 183 D N 4.904 125.532 120.400 0.379 0.000 2.313 183 D HA 0.356 4.996 4.640 -0.001 0.000 0.239 183 D C -2.267 174.229 176.300 0.327 0.000 1.142 183 D CA -1.125 53.056 54.000 0.302 0.000 0.847 183 D CB 1.434 42.399 40.800 0.275 0.000 1.082 183 D HN 0.323 nan 8.370 nan 0.000 0.480 184 P HA 0.152 nan 4.420 nan 0.000 0.271 184 P C -2.587 174.794 177.300 0.134 0.000 1.218 184 P CA -1.239 61.980 63.100 0.197 0.000 0.780 184 P CB 0.226 32.018 31.700 0.153 0.000 0.901 185 P HA 0.252 nan 4.420 nan 0.000 0.279 185 P C -0.572 176.800 177.300 0.120 0.000 1.239 185 P CA -0.236 62.921 63.100 0.094 0.000 0.789 185 P CB 0.805 32.431 31.700 -0.124 0.000 0.933 186 K N 1.710 122.216 120.400 0.176 0.000 2.263 186 K HA 0.321 4.641 4.320 -0.001 0.000 0.282 186 K C 0.262 176.989 176.600 0.211 0.000 1.089 186 K CA -0.217 56.166 56.287 0.161 0.000 0.907 186 K CB 0.317 32.907 32.500 0.149 0.000 1.148 186 K HN 0.487 nan 8.250 nan 0.000 0.470 187 T N 1.100 115.760 114.554 0.176 0.000 2.855 187 T HA 0.488 4.837 4.350 -0.001 0.000 0.281 187 T C -0.454 174.397 174.700 0.252 0.000 1.007 187 T CA -0.811 61.400 62.100 0.185 0.000 1.009 187 T CB 1.183 70.098 68.868 0.079 0.000 0.983 187 T HN 0.709 nan 8.240 nan 0.000 0.455 188 H N -0.479 118.706 119.070 0.191 0.000 2.960 188 H HA 0.693 5.249 4.556 -0.001 0.000 0.323 188 H C -2.052 173.461 175.328 0.308 0.000 1.326 188 H CA -1.050 55.110 56.048 0.187 0.000 1.124 188 H CB 1.183 31.018 29.762 0.122 0.000 1.853 188 H HN 0.562 nan 8.280 nan 0.000 0.536 189 V N 1.575 121.724 119.914 0.391 0.000 2.604 189 V HA 0.457 4.577 4.120 -0.001 0.000 0.305 189 V C 0.059 176.460 176.094 0.512 0.000 1.043 189 V CA -0.322 62.237 62.300 0.431 0.000 0.888 189 V CB 1.662 33.770 31.823 0.475 0.000 0.995 189 V HN 1.054 nan 8.190 nan 0.000 0.429 190 T N 0.144 114.950 114.554 0.420 0.000 2.908 190 T HA 0.567 4.917 4.350 -0.001 0.000 0.290 190 T C -0.874 173.700 174.700 -0.210 0.000 1.034 190 T CA -0.652 61.578 62.100 0.218 0.000 1.010 190 T CB 1.936 70.991 68.868 0.312 0.000 1.068 190 T HN 0.717 nan 8.240 nan 0.000 0.481 191 H N 1.548 120.222 119.070 -0.659 0.000 2.505 191 H HA 0.414 4.970 4.556 -0.001 0.000 0.338 191 H C -1.362 173.423 175.328 -0.905 0.000 1.057 191 H CA -0.475 55.022 56.048 -0.919 0.000 1.202 191 H CB 0.888 29.821 29.762 -1.382 0.000 1.466 191 H HN 0.894 nan 8.280 nan 0.000 0.499 192 H N 5.122 123.913 119.070 -0.466 0.000 3.013 192 H HA 0.264 4.819 4.556 -0.001 0.000 0.326 192 H C -2.637 172.476 175.328 -0.359 0.000 0.973 192 H CA -1.928 53.963 56.048 -0.261 0.000 1.369 192 H CB 1.494 31.137 29.762 -0.200 0.000 1.598 192 H HN 0.450 nan 8.280 nan 0.000 0.518 193 P HA 0.095 nan 4.420 nan 0.000 0.276 193 P C 0.306 177.537 177.300 -0.115 0.000 1.235 193 P CA -0.061 62.958 63.100 -0.136 0.000 0.772 193 P CB 1.644 33.336 31.700 -0.014 0.000 0.871 194 I N 1.208 121.680 120.570 -0.164 0.000 2.628 194 I HA -0.065 4.105 4.170 -0.001 0.000 0.255 194 I C 1.359 177.390 176.117 -0.144 0.000 1.119 194 I CA 1.046 62.254 61.300 -0.153 0.000 1.448 194 I CB 0.045 37.932 38.000 -0.190 0.000 1.133 194 I HN 0.428 nan 8.210 nan 0.000 0.438 195 S N -0.593 114.995 115.700 -0.186 0.000 2.998 195 S HA 0.224 4.694 4.470 -0.001 0.000 0.321 195 S C -0.188 174.340 174.600 -0.120 0.000 1.171 195 S CA -0.579 57.520 58.200 -0.168 0.000 0.882 195 S CB 0.758 63.780 63.200 -0.296 0.000 1.301 195 S HN 0.213 nan 8.310 nan 0.000 0.629 196 D N 0.190 120.560 120.400 -0.050 0.000 2.328 196 D HA 0.009 4.649 4.640 -0.001 0.000 0.221 196 D C 0.928 177.264 176.300 0.060 0.000 1.072 196 D CA 0.298 54.306 54.000 0.014 0.000 0.850 196 D CB -0.524 40.306 40.800 0.051 0.000 0.922 196 D HN 0.850 nan 8.370 nan 0.000 0.516 197 H N -1.518 117.542 119.070 -0.016 0.000 3.398 197 H HA 0.397 4.952 4.556 -0.001 0.000 0.260 197 H C -0.495 174.810 175.328 -0.038 0.000 1.189 197 H CA -0.337 55.702 56.048 -0.016 0.000 1.145 197 H CB 0.727 30.482 29.762 -0.011 0.000 1.599 197 H HN -0.015 nan 8.280 nan 0.000 0.615 198 E N 0.996 120.974 120.200 -0.369 0.000 2.293 198 E HA 0.727 5.077 4.350 -0.001 0.000 0.270 198 E C -1.306 175.133 176.600 -0.267 0.000 0.879 198 E CA -1.034 55.187 56.400 -0.297 0.000 0.756 198 E CB 2.861 32.345 29.700 -0.360 0.000 1.208 198 E HN 0.407 nan 8.360 nan 0.000 0.428 199 A N 1.688 124.319 122.820 -0.314 0.000 2.475 199 A HA 0.616 4.935 4.320 -0.001 0.000 0.301 199 A C -0.716 176.553 177.584 -0.525 0.000 1.059 199 A CA -0.637 51.123 52.037 -0.461 0.000 0.710 199 A CB 1.903 20.499 19.000 -0.672 0.000 1.288 199 A HN 0.439 nan 8.150 nan 0.000 0.408 200 T N 2.304 116.558 114.554 -0.500 0.000 2.799 200 T HA 0.520 4.869 4.350 -0.001 0.000 0.286 200 T C -0.313 174.093 174.700 -0.489 0.000 0.973 200 T CA 0.081 61.928 62.100 -0.422 0.000 1.035 200 T CB 0.153 68.855 68.868 -0.277 0.000 0.932 200 T HN 0.419 nan 8.240 nan 0.000 0.469 201 L N 3.775 124.665 121.223 -0.555 0.000 2.296 201 L HA 0.608 4.948 4.340 -0.001 0.000 0.286 201 L C 0.280 176.987 176.870 -0.272 0.000 1.023 201 L CA -0.744 53.788 54.840 -0.512 0.000 0.812 201 L CB 1.481 43.054 42.059 -0.810 0.000 1.223 201 L HN 0.433 nan 8.230 nan 0.000 0.421 202 R N 2.694 123.215 120.500 0.035 0.000 2.534 202 R HA 0.440 4.780 4.340 -0.001 0.000 0.301 202 R C -1.455 175.016 176.300 0.285 0.000 0.961 202 R CA -0.445 55.698 56.100 0.072 0.000 0.871 202 R CB 1.752 31.959 30.300 -0.155 0.000 1.170 202 R HN 0.666 nan 8.270 nan 0.000 0.446 203 c N 6.671 125.454 118.600 0.306 0.000 2.251 203 c HA 0.569 5.139 4.570 -0.001 0.000 0.323 203 c C -1.064 173.042 174.090 0.026 0.000 1.241 203 c CA -0.655 55.768 56.329 0.155 0.000 1.601 203 c CB -0.752 41.691 42.510 -0.113 0.000 2.251 203 c HN 0.861 nan 8.230 nan 0.000 0.488 204 W N 4.103 125.355 121.300 -0.081 0.000 2.512 204 W HA 0.634 5.294 4.660 -0.001 0.000 0.335 204 W C 0.014 176.531 176.519 -0.003 0.000 1.088 204 W CA -0.476 56.841 57.345 -0.048 0.000 1.236 204 W CB 1.314 30.588 29.460 -0.311 0.000 1.307 204 W HN 0.849 nan 8.180 nan 0.000 0.567 205 A N 3.834 126.891 122.820 0.395 0.000 2.357 205 A HA 0.830 5.149 4.320 -0.001 0.000 0.295 205 A C -1.515 176.410 177.584 0.569 0.000 1.121 205 A CA -0.638 51.587 52.037 0.313 0.000 0.742 205 A CB 0.469 19.481 19.000 0.020 0.000 1.181 205 A HN 0.656 nan 8.150 nan 0.000 0.454 206 L N 1.529 123.031 121.223 0.466 0.000 2.386 206 L HA 0.740 5.079 4.340 -0.001 0.000 0.271 206 L C 1.055 178.092 176.870 0.278 0.000 0.993 206 L CA -0.331 54.730 54.840 0.368 0.000 0.819 206 L CB 2.086 44.307 42.059 0.269 0.000 1.294 206 L HN 1.278 nan 8.230 nan 0.000 0.414 207 G N 2.040 110.911 108.800 0.119 0.000 2.198 207 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 207 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 207 G C -0.346 174.632 174.900 0.130 0.000 1.042 207 G CA 0.374 45.515 45.100 0.068 0.000 0.791 207 G HN 0.572 nan 8.290 nan 0.000 0.502 208 F N -1.567 118.448 119.950 0.108 0.000 2.450 208 F HA 0.889 5.416 4.527 -0.001 0.000 0.328 208 F C -0.193 175.781 175.800 0.290 0.000 1.068 208 F CA -2.782 55.257 58.000 0.065 0.000 1.007 208 F CB 1.181 39.995 39.000 -0.311 0.000 1.251 208 F HN 0.164 nan 8.300 nan 0.000 0.492 209 Y N 2.350 122.915 120.300 0.442 0.000 2.442 209 Y HA 0.461 5.011 4.550 -0.001 0.000 0.330 209 Y C -2.905 173.284 175.900 0.483 0.000 1.100 209 Y CA -2.451 55.901 58.100 0.421 0.000 1.034 209 Y CB 2.240 40.871 38.460 0.285 0.000 1.285 209 Y HN 0.544 nan 8.280 nan 0.000 0.440 210 P HA 0.176 nan 4.420 nan 0.000 0.277 210 P C 0.009 177.259 177.300 -0.084 0.000 1.276 210 P CA 0.476 63.211 63.100 -0.608 0.000 0.788 210 P CB 1.038 32.457 31.700 -0.468 0.000 1.114 211 A N -0.274 122.295 122.820 -0.418 0.000 1.978 211 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 211 A C 1.177 178.747 177.584 -0.024 0.000 1.170 211 A CA 1.323 53.074 52.037 -0.477 0.000 0.636 211 A CB -1.362 16.970 19.000 -1.113 0.000 0.810 211 A HN 0.692 nan 8.150 nan 0.000 0.448 212 E N -0.282 119.876 120.200 -0.070 0.000 2.585 212 E HA 0.289 4.639 4.350 -0.001 0.000 0.252 212 E C -0.427 176.200 176.600 0.045 0.000 0.981 212 E CA 0.467 56.842 56.400 -0.042 0.000 0.943 212 E CB -0.121 29.520 29.700 -0.098 0.000 0.923 212 E HN 0.446 nan 8.360 nan 0.000 0.486 213 I N 3.227 123.787 120.570 -0.017 0.000 2.908 213 I HA 0.347 4.516 4.170 -0.001 0.000 0.300 213 I C -1.439 174.625 176.117 -0.088 0.000 1.385 213 I CA -0.438 60.818 61.300 -0.073 0.000 1.004 213 I CB 2.343 40.134 38.000 -0.348 0.000 1.309 213 I HN 0.495 nan 8.210 nan 0.000 0.449 214 T N 6.871 121.371 114.554 -0.089 0.000 2.847 214 T HA 0.567 4.917 4.350 -0.001 0.000 0.291 214 T C -0.825 173.828 174.700 -0.079 0.000 0.998 214 T CA -0.358 61.701 62.100 -0.069 0.000 0.967 214 T CB 1.034 69.873 68.868 -0.047 0.000 0.954 214 T HN 0.285 nan 8.240 nan 0.000 0.441 215 L N 4.087 125.266 121.223 -0.073 0.000 2.343 215 L HA 0.667 5.006 4.340 -0.001 0.000 0.278 215 L C 0.141 176.978 176.870 -0.054 0.000 0.996 215 L CA -0.718 54.069 54.840 -0.089 0.000 0.831 215 L CB 1.754 43.759 42.059 -0.089 0.000 1.232 215 L HN 0.749 nan 8.230 nan 0.000 0.413 216 T N -2.043 112.471 114.554 -0.065 0.000 2.886 216 T HA 0.503 4.853 4.350 -0.001 0.000 0.292 216 T C -1.153 173.560 174.700 0.021 0.000 1.012 216 T CA -0.673 61.435 62.100 0.014 0.000 0.982 216 T CB 1.178 70.059 68.868 0.023 0.000 1.018 216 T HN 0.331 nan 8.240 nan 0.000 0.451 217 W N 1.549 122.932 121.300 0.139 0.000 2.417 217 W HA 0.549 5.209 4.660 -0.000 0.000 0.317 217 W C 0.335 176.964 176.519 0.182 0.000 1.121 217 W CA -0.507 56.954 57.345 0.194 0.000 1.208 217 W CB 1.540 31.110 29.460 0.183 0.000 1.253 217 W HN 0.601 nan 8.180 nan 0.000 0.533 218 Q N 2.724 122.841 119.800 0.530 0.000 2.375 218 Q HA 0.463 4.803 4.340 -0.001 0.000 0.271 218 Q C -0.796 175.307 176.000 0.172 0.000 1.074 218 Q CA -1.282 54.689 55.803 0.280 0.000 0.808 218 Q CB 2.984 31.836 28.738 0.191 0.000 1.327 218 Q HN 0.373 nan 8.270 nan 0.000 0.441 219 R N 2.012 122.479 120.500 -0.056 0.000 2.337 219 R HA 0.140 4.480 4.340 -0.001 0.000 0.319 219 R C -0.951 175.252 176.300 -0.161 0.000 0.954 219 R CA -0.079 55.807 56.100 -0.356 0.000 0.840 219 R CB 0.514 30.470 30.300 -0.574 0.000 1.164 219 R HN 0.659 nan 8.270 nan 0.000 0.472 220 D N 3.383 123.719 120.400 -0.107 0.000 2.911 220 D HA -0.193 4.446 4.640 -0.001 0.000 0.227 220 D C 0.682 176.977 176.300 -0.008 0.000 1.164 220 D CA 1.892 55.868 54.000 -0.040 0.000 0.782 220 D CB -0.986 39.782 40.800 -0.053 0.000 1.094 220 D HN 1.060 nan 8.370 nan 0.000 0.425 221 G N 0.040 108.850 108.800 0.017 0.000 2.175 221 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.244 221 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.244 221 G C 0.010 174.897 174.900 -0.020 0.000 0.982 221 G CA 0.417 45.525 45.100 0.014 0.000 0.641 221 G HN 0.584 nan 8.290 nan 0.000 0.527 222 E N 0.983 121.172 120.200 -0.018 0.000 2.175 222 E HA 0.420 4.770 4.350 -0.001 0.000 0.278 222 E C -0.891 175.709 176.600 -0.001 0.000 0.969 222 E CA -0.820 55.569 56.400 -0.019 0.000 0.796 222 E CB 0.557 30.246 29.700 -0.019 0.000 1.104 222 E HN 0.095 nan 8.360 nan 0.000 0.395 223 D N 3.476 123.871 120.400 -0.008 0.000 2.450 223 D HA -0.013 4.627 4.640 -0.001 0.000 0.247 223 D C -0.048 176.287 176.300 0.057 0.000 1.162 223 D CA 0.439 54.450 54.000 0.019 0.000 0.879 223 D CB 0.842 41.639 40.800 -0.005 0.000 1.163 223 D HN 0.341 nan 8.370 nan 0.000 0.472 224 Q N 1.552 121.422 119.800 0.118 0.000 2.286 224 Q HA 0.041 4.380 4.340 -0.001 0.000 0.281 224 Q C 1.223 177.297 176.000 0.124 0.000 0.897 224 Q CA -0.051 55.829 55.803 0.129 0.000 1.023 224 Q CB 0.045 28.904 28.738 0.202 0.000 1.151 224 Q HN 0.585 nan 8.270 nan 0.000 0.445 225 T N -1.632 112.976 114.554 0.091 0.000 2.760 225 T HA -0.306 4.044 4.350 -0.001 0.000 0.269 225 T C 1.664 176.402 174.700 0.063 0.000 1.047 225 T CA 1.806 63.951 62.100 0.075 0.000 1.139 225 T CB -0.072 68.821 68.868 0.043 0.000 0.855 225 T HN 0.519 nan 8.240 nan 0.000 0.471 226 Q N 0.813 120.645 119.800 0.053 0.000 2.230 226 Q HA -0.068 4.272 4.340 -0.001 0.000 0.202 226 Q C 1.098 177.124 176.000 0.043 0.000 0.963 226 Q CA 1.349 57.176 55.803 0.040 0.000 0.866 226 Q CB -0.166 28.591 28.738 0.032 0.000 0.931 226 Q HN 0.465 nan 8.270 nan 0.000 0.452 227 D N 1.082 121.517 120.400 0.058 0.000 2.349 227 D HA 0.088 4.727 4.640 -0.001 0.000 0.214 227 D C -0.238 176.089 176.300 0.046 0.000 1.063 227 D CA 0.253 54.281 54.000 0.047 0.000 0.847 227 D CB 0.640 41.474 40.800 0.057 0.000 0.933 227 D HN 0.112 nan 8.370 nan 0.000 0.513 228 T N 1.173 115.778 114.554 0.084 0.000 2.771 228 T HA 0.158 4.508 4.350 -0.001 0.000 0.291 228 T C 0.126 174.882 174.700 0.094 0.000 0.954 228 T CA -0.334 61.838 62.100 0.120 0.000 1.045 228 T CB 2.077 71.069 68.868 0.207 0.000 0.917 228 T HN -0.004 nan 8.240 nan 0.000 0.484 229 E N 2.839 123.102 120.200 0.106 0.000 2.249 229 E HA 0.491 4.841 4.350 -0.001 0.000 0.280 229 E C -1.343 175.332 176.600 0.126 0.000 1.016 229 E CA -0.783 55.679 56.400 0.103 0.000 0.830 229 E CB 0.681 30.468 29.700 0.145 0.000 1.081 229 E HN 0.300 nan 8.360 nan 0.000 0.395 230 L N 6.200 127.417 121.223 -0.010 0.000 2.441 230 L HA 0.289 4.629 4.340 -0.001 0.000 0.270 230 L C -0.911 175.762 176.870 -0.328 0.000 0.973 230 L CA -0.820 53.951 54.840 -0.114 0.000 0.842 230 L CB 1.627 43.656 42.059 -0.050 0.000 1.239 230 L HN 0.473 nan 8.230 nan 0.000 0.406 231 V N 1.168 120.649 119.914 -0.722 0.000 3.133 231 V HA 0.417 4.537 4.120 -0.001 0.000 0.305 231 V C 0.473 176.322 176.094 -0.409 0.000 1.084 231 V CA -0.749 61.110 62.300 -0.735 0.000 1.089 231 V CB 0.839 31.905 31.823 -1.261 0.000 1.073 231 V HN 0.906 nan 8.190 nan 0.000 0.477 232 E N 0.937 120.966 120.200 -0.285 0.000 2.392 232 E HA 0.139 4.488 4.350 -0.001 0.000 0.264 232 E C -0.230 176.294 176.600 -0.126 0.000 1.024 232 E CA -0.399 55.904 56.400 -0.161 0.000 0.903 232 E CB 0.668 30.301 29.700 -0.112 0.000 0.963 232 E HN 0.871 nan 8.360 nan 0.000 0.432 233 T N 5.261 119.784 114.554 -0.052 0.000 2.888 233 T HA 0.105 4.454 4.350 -0.001 0.000 0.301 233 T C 0.118 174.889 174.700 0.119 0.000 1.001 233 T CA -0.029 62.103 62.100 0.053 0.000 1.147 233 T CB 0.166 69.072 68.868 0.063 0.000 0.931 233 T HN 0.437 nan 8.240 nan 0.000 0.541 234 R N 3.444 124.051 120.500 0.178 0.000 2.778 234 R HA 0.605 4.945 4.340 -0.001 0.000 0.277 234 R C -3.165 173.227 176.300 0.154 0.000 0.977 234 R CA -2.465 53.734 56.100 0.165 0.000 0.950 234 R CB 1.293 31.635 30.300 0.070 0.000 1.165 234 R HN 0.282 nan 8.270 nan 0.000 0.474 235 P HA 0.121 nan 4.420 nan 0.000 0.284 235 P C -0.238 176.893 177.300 -0.281 0.000 1.253 235 P CA -0.264 62.558 63.100 -0.463 0.000 0.800 235 P CB 1.779 33.264 31.700 -0.358 0.000 0.961 236 A N 2.687 125.299 122.820 -0.347 0.000 2.072 236 A HA 0.341 4.661 4.320 -0.001 0.000 0.216 236 A C 1.626 179.126 177.584 -0.140 0.000 1.156 236 A CA 1.253 53.184 52.037 -0.176 0.000 0.701 236 A CB -1.154 17.752 19.000 -0.157 0.000 0.816 236 A HN 0.696 nan 8.150 nan 0.000 0.458 237 G N 0.016 108.707 108.800 -0.182 0.000 2.195 237 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.224 237 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.224 237 G C 0.076 174.917 174.900 -0.099 0.000 0.990 237 G CA 0.678 45.707 45.100 -0.119 0.000 0.639 237 G HN 0.870 nan 8.290 nan 0.000 0.514 238 D N -1.292 119.042 120.400 -0.109 0.000 2.696 238 D HA 0.563 5.203 4.640 -0.001 0.000 0.269 238 D C 1.011 177.271 176.300 -0.066 0.000 1.319 238 D CA -0.512 53.445 54.000 -0.071 0.000 0.826 238 D CB 0.302 41.072 40.800 -0.051 0.000 1.086 238 D HN 0.330 nan 8.370 nan 0.000 0.481 239 R N -1.093 119.352 120.500 -0.092 0.000 3.405 239 R HA -0.158 4.182 4.340 -0.001 0.000 0.458 239 R C 0.110 176.415 176.300 0.009 0.000 0.589 239 R CA 1.739 57.825 56.100 -0.022 0.000 1.480 239 R CB -2.512 27.794 30.300 0.009 0.000 2.107 239 R HN 0.521 nan 8.270 nan 0.000 0.379 240 T N -2.527 111.964 114.554 -0.106 0.000 2.862 240 T HA 0.725 5.075 4.350 -0.001 0.000 0.276 240 T C 0.232 174.656 174.700 -0.461 0.000 0.974 240 T CA -0.509 61.541 62.100 -0.083 0.000 0.966 240 T CB 1.156 69.994 68.868 -0.050 0.000 1.072 240 T HN 0.073 nan 8.240 nan 0.000 0.538 241 F N -0.390 119.286 119.950 -0.457 0.000 2.631 241 F HA 0.603 5.129 4.527 -0.001 0.000 0.328 241 F C 0.308 175.576 175.800 -0.887 0.000 1.067 241 F CA -0.944 56.669 58.000 -0.644 0.000 0.969 241 F CB 2.460 41.050 39.000 -0.683 0.000 1.332 241 F HN 0.587 nan 8.300 nan 0.000 0.490 242 Q N 1.038 120.749 119.800 -0.148 0.000 2.456 242 Q HA 0.656 4.995 4.340 -0.001 0.000 0.283 242 Q C -1.472 174.757 176.000 0.382 0.000 1.084 242 Q CA -1.303 54.618 55.803 0.196 0.000 0.801 242 Q CB 3.841 32.721 28.738 0.237 0.000 1.434 242 Q HN 0.525 nan 8.270 nan 0.000 0.419 243 K N 1.136 121.812 120.400 0.461 0.000 2.625 243 K HA 0.469 4.788 4.320 -0.001 0.000 0.284 243 K C -2.055 174.647 176.600 0.170 0.000 0.984 243 K CA -0.590 55.818 56.287 0.200 0.000 0.865 243 K CB 1.866 34.489 32.500 0.205 0.000 1.468 243 K HN 0.781 nan 8.250 nan 0.000 0.407 244 W N 0.604 121.819 121.300 -0.141 0.000 3.118 244 W HA 0.795 5.455 4.660 -0.001 0.000 0.328 244 W C -1.991 174.403 176.519 -0.208 0.000 1.239 244 W CA -1.086 56.054 57.345 -0.340 0.000 1.176 244 W CB 1.360 30.237 29.460 -0.972 0.000 1.433 244 W HN 0.688 nan 8.180 nan 0.000 0.562 245 A N 1.524 124.580 122.820 0.394 0.000 2.359 245 A HA 0.852 5.172 4.320 -0.001 0.000 0.303 245 A C -1.171 176.749 177.584 0.559 0.000 1.066 245 A CA -0.501 51.804 52.037 0.447 0.000 0.730 245 A CB 1.220 20.399 19.000 0.298 0.000 1.211 245 A HN 1.212 nan 8.150 nan 0.000 0.439 246 A N 1.205 124.271 122.820 0.411 0.000 2.355 246 A HA 0.863 5.183 4.320 -0.001 0.000 0.324 246 A C -0.983 176.522 177.584 -0.131 0.000 1.117 246 A CA -0.701 51.365 52.037 0.049 0.000 0.785 246 A CB 1.684 20.600 19.000 -0.140 0.000 1.254 246 A HN 1.997 nan 8.150 nan 0.000 0.453 247 V N 2.335 121.966 119.914 -0.472 0.000 2.808 247 V HA 0.523 4.642 4.120 -0.001 0.000 0.308 247 V C -1.071 174.699 176.094 -0.540 0.000 1.099 247 V CA -0.466 61.534 62.300 -0.501 0.000 0.920 247 V CB 2.146 33.539 31.823 -0.716 0.000 1.014 247 V HN 0.811 nan 8.190 nan 0.000 0.425 248 V N 7.179 126.868 119.914 -0.375 0.000 2.461 248 V HA 0.530 4.650 4.120 -0.001 0.000 0.275 248 V C 0.179 176.035 176.094 -0.397 0.000 1.047 248 V CA 0.037 62.123 62.300 -0.357 0.000 0.955 248 V CB 1.283 32.970 31.823 -0.227 0.000 0.988 248 V HN 0.872 nan 8.190 nan 0.000 0.471 249 V N 3.823 123.454 119.914 -0.471 0.000 3.046 249 V HA 0.786 4.906 4.120 -0.001 0.000 0.316 249 V C -2.852 173.114 176.094 -0.214 0.000 1.104 249 V CA -2.902 59.137 62.300 -0.435 0.000 1.006 249 V CB 2.036 33.413 31.823 -0.744 0.000 1.058 249 V HN 0.648 nan 8.190 nan 0.000 0.440 250 P HA 0.345 nan 4.420 nan 0.000 0.278 250 P C -0.307 177.000 177.300 0.011 0.000 1.238 250 P CA -0.009 63.096 63.100 0.008 0.000 0.794 250 P CB 0.860 32.602 31.700 0.069 0.000 0.955 251 S N 1.676 117.395 115.700 0.033 0.000 2.544 251 S HA 0.321 4.791 4.470 -0.001 0.000 0.290 251 S C 1.520 176.170 174.600 0.084 0.000 1.276 251 S CA 1.387 59.620 58.200 0.054 0.000 1.075 251 S CB -0.790 62.451 63.200 0.068 0.000 0.849 251 S HN 0.886 nan 8.310 nan 0.000 0.494 252 G N 3.359 112.223 108.800 0.107 0.000 2.234 252 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.235 252 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.235 252 G C 0.456 175.437 174.900 0.134 0.000 0.997 252 G CA 0.225 45.395 45.100 0.117 0.000 0.623 252 G HN 0.654 nan 8.290 nan 0.000 0.514 253 E N 0.315 120.599 120.200 0.140 0.000 2.474 253 E HA 0.203 4.552 4.350 -0.001 0.000 0.195 253 E C 1.803 178.565 176.600 0.270 0.000 1.039 253 E CA 0.211 56.723 56.400 0.187 0.000 0.881 253 E CB 0.111 29.933 29.700 0.204 0.000 0.970 253 E HN 0.568 nan 8.360 nan 0.000 0.486 254 E N 1.015 121.354 120.200 0.231 0.000 2.108 254 E HA -0.247 4.102 4.350 -0.001 0.000 0.203 254 E C 1.701 178.535 176.600 0.390 0.000 1.022 254 E CA 1.283 57.850 56.400 0.277 0.000 0.823 254 E CB -0.007 29.921 29.700 0.381 0.000 0.744 254 E HN 0.119 nan 8.360 nan 0.000 0.456 255 Q N -0.041 119.954 119.800 0.325 0.000 2.500 255 Q HA -0.047 4.292 4.340 -0.001 0.000 0.213 255 Q C 1.613 177.752 176.000 0.232 0.000 0.974 255 Q CA 0.753 56.718 55.803 0.270 0.000 0.918 255 Q CB -0.071 28.775 28.738 0.180 0.000 0.980 255 Q HN 0.326 nan 8.270 nan 0.000 0.505 256 R N -0.751 119.892 120.500 0.238 0.000 2.236 256 R HA 0.007 4.346 4.340 -0.001 0.000 0.208 256 R C -0.025 176.287 176.300 0.021 0.000 1.036 256 R CA 0.294 56.441 56.100 0.079 0.000 1.001 256 R CB 0.206 30.486 30.300 -0.034 0.000 0.896 256 R HN 0.168 nan 8.270 nan 0.000 0.464 257 Y N 0.654 121.067 120.300 0.188 0.000 2.308 257 Y HA 0.197 4.747 4.550 -0.001 0.000 0.329 257 Y C 0.461 176.631 175.900 0.451 0.000 1.111 257 Y CA -0.510 57.769 58.100 0.297 0.000 1.179 257 Y CB 1.631 40.190 38.460 0.165 0.000 1.201 257 Y HN -0.118 nan 8.280 nan 0.000 0.483 258 T N -0.532 114.383 114.554 0.602 0.000 2.921 258 T HA 0.398 4.747 4.350 -0.001 0.000 0.297 258 T C -0.989 173.714 174.700 0.005 0.000 1.013 258 T CA -0.831 61.447 62.100 0.297 0.000 0.990 258 T CB 0.898 69.845 68.868 0.132 0.000 1.023 258 T HN 0.759 nan 8.240 nan 0.000 0.447 259 c N 4.284 122.565 118.600 -0.531 0.000 2.350 259 c HA 0.527 5.096 4.570 -0.001 0.000 0.348 259 c C -0.180 173.511 174.090 -0.666 0.000 1.260 259 c CA -0.344 55.428 56.329 -0.929 0.000 1.966 259 c CB -0.808 40.912 42.510 -1.318 0.000 2.380 259 c HN 0.968 nan 8.230 nan 0.000 0.535 260 H N 4.515 123.390 119.070 -0.325 0.000 2.511 260 H HA 0.465 5.020 4.556 -0.001 0.000 0.328 260 H C -0.648 174.580 175.328 -0.167 0.000 1.044 260 H CA -0.298 55.644 56.048 -0.176 0.000 1.212 260 H CB 1.642 31.341 29.762 -0.106 0.000 1.428 260 H HN 0.475 nan 8.280 nan 0.000 0.483 261 V N 4.377 124.250 119.914 -0.068 0.000 2.513 261 V HA 0.236 4.356 4.120 -0.001 0.000 0.299 261 V C -0.186 175.892 176.094 -0.026 0.000 1.035 261 V CA -0.706 61.551 62.300 -0.072 0.000 0.889 261 V CB 1.930 33.696 31.823 -0.096 0.000 0.988 261 V HN 0.731 nan 8.190 nan 0.000 0.440 262 Q N 3.613 123.396 119.800 -0.030 0.000 2.292 262 Q HA 0.612 4.952 4.340 -0.001 0.000 0.270 262 Q C -1.375 174.645 176.000 0.033 0.000 1.024 262 Q CA -0.668 55.133 55.803 -0.002 0.000 0.768 262 Q CB 2.895 31.623 28.738 -0.016 0.000 1.250 262 Q HN 0.917 nan 8.270 nan 0.000 0.447 263 H N 0.069 119.091 119.070 -0.080 0.000 3.079 263 H HA 0.091 4.647 4.556 -0.001 0.000 0.356 263 H C 0.153 175.462 175.328 -0.032 0.000 1.221 263 H CA -0.360 55.637 56.048 -0.085 0.000 1.185 263 H CB 1.778 31.462 29.762 -0.131 0.000 1.882 263 H HN 0.696 nan 8.280 nan 0.000 0.543 264 E N 2.303 122.112 120.200 -0.651 0.000 2.187 264 E HA -0.138 4.212 4.350 -0.001 0.000 0.199 264 E C 1.264 177.776 176.600 -0.147 0.000 1.004 264 E CA 1.451 57.629 56.400 -0.370 0.000 0.813 264 E CB -0.265 29.202 29.700 -0.390 0.000 0.736 264 E HN 0.783 nan 8.360 nan 0.000 0.468 265 G N 0.169 108.968 108.800 -0.001 0.000 3.088 265 G HA2 0.132 4.091 3.960 -0.001 0.000 0.212 265 G HA3 0.132 4.091 3.960 -0.001 0.000 0.212 265 G C 0.277 175.282 174.900 0.176 0.000 1.173 265 G CA -0.275 44.949 45.100 0.206 0.000 0.779 265 G HN 0.022 nan 8.290 nan 0.000 0.540 266 L N 1.088 122.389 121.223 0.131 0.000 2.307 266 L HA 0.313 4.653 4.340 -0.001 0.000 0.284 266 L C -0.869 176.032 176.870 0.052 0.000 1.023 266 L CA -1.950 52.944 54.840 0.091 0.000 0.810 266 L CB 2.351 44.460 42.059 0.085 0.000 1.231 266 L HN -0.069 nan 8.230 nan 0.000 0.423 267 P HA -0.127 nan 4.420 nan 0.000 0.218 267 P C -0.277 177.037 177.300 0.024 0.000 1.148 267 P CA 1.327 64.445 63.100 0.031 0.000 0.822 267 P CB 0.144 31.862 31.700 0.030 0.000 0.784 268 K N -1.463 118.952 120.400 0.026 0.000 2.568 268 K HA 0.434 4.753 4.320 -0.001 0.000 0.273 268 K C -3.543 173.072 176.600 0.024 0.000 0.951 268 K CA -2.191 54.109 56.287 0.021 0.000 0.854 268 K CB 0.717 33.229 32.500 0.020 0.000 1.424 268 K HN -0.301 nan 8.250 nan 0.000 0.427 269 P HA 0.168 nan 4.420 nan 0.000 0.267 269 P C -0.574 176.736 177.300 0.016 0.000 1.200 269 P CA -0.220 62.895 63.100 0.026 0.000 0.772 269 P CB 0.428 32.152 31.700 0.040 0.000 0.855 270 L N 1.577 122.797 121.223 -0.006 0.000 2.344 270 L HA 0.504 4.843 4.340 -0.001 0.000 0.272 270 L C 0.329 177.134 176.870 -0.108 0.000 1.035 270 L CA -0.201 54.616 54.840 -0.038 0.000 0.807 270 L CB 1.450 43.487 42.059 -0.036 0.000 1.237 270 L HN 0.272 nan 8.230 nan 0.000 0.442 271 T N 3.066 117.535 114.554 -0.141 0.000 2.906 271 T HA 0.585 4.935 4.350 -0.001 0.000 0.302 271 T C -0.612 173.973 174.700 -0.191 0.000 1.002 271 T CA -0.423 61.503 62.100 -0.289 0.000 0.988 271 T CB 0.926 69.657 68.868 -0.230 0.000 0.972 271 T HN 0.103 nan 8.240 nan 0.000 0.447 272 L N 2.674 123.762 121.223 -0.224 0.000 2.334 272 L HA 0.745 5.085 4.340 -0.001 0.000 0.272 272 L C 0.300 177.157 176.870 -0.022 0.000 1.020 272 L CA -0.701 54.084 54.840 -0.092 0.000 0.812 272 L CB 1.554 43.572 42.059 -0.067 0.000 1.264 272 L HN 0.406 nan 8.230 nan 0.000 0.439 273 R N 0.154 120.715 120.500 0.102 0.000 2.808 273 R HA 0.321 4.661 4.340 -0.001 0.000 0.272 273 R C -1.769 174.718 176.300 0.312 0.000 0.995 273 R CA -0.831 55.408 56.100 0.232 0.000 0.917 273 R CB 1.419 31.819 30.300 0.168 0.000 1.217 273 R HN 0.627 nan 8.270 nan 0.000 0.471 274 W N 3.528 124.957 121.300 0.216 0.000 2.303 274 W HA 0.154 4.813 4.660 -0.001 0.000 0.318 274 W C -0.712 175.870 176.519 0.106 0.000 1.362 274 W CA -0.073 57.379 57.345 0.177 0.000 1.234 274 W CB 0.822 30.398 29.460 0.194 0.000 1.248 274 W HN 0.319 nan 8.180 nan 0.000 0.546 275 E N 8.388 128.344 120.200 -0.405 0.000 2.081 275 E HA 0.241 4.591 4.350 -0.001 0.000 0.276 275 E C -2.050 174.005 176.600 -0.909 0.000 0.950 275 E CA -2.049 54.036 56.400 -0.525 0.000 0.776 275 E CB 0.588 30.161 29.700 -0.212 0.000 1.094 275 E HN 0.331 nan 8.360 nan 0.000 0.402 276 P HA 0.140 nan 4.420 nan 0.000 0.275 276 P C -0.458 176.596 177.300 -0.411 0.000 1.227 276 P CA -0.149 62.413 63.100 -0.896 0.000 0.781 276 P CB 1.089 32.331 31.700 -0.764 0.000 0.906 277 S N 0.000 115.543 115.700 -0.261 0.000 2.498 277 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 277 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 277 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517