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 3gjf_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.819 174.900 -0.135 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 2 S N -0.664 114.909 115.700 -0.212 0.000 2.632 2 S HA 0.715 5.186 4.470 0.002 0.000 0.267 2 S C -0.493 173.806 174.600 -0.501 0.000 1.276 2 S CA -0.122 57.960 58.200 -0.197 0.000 0.998 2 S CB 0.884 64.023 63.200 -0.101 0.000 0.953 2 S HN 0.621 nan 8.310 nan 0.000 0.547 3 H N -0.539 118.512 119.070 -0.032 0.000 2.985 3 H HA 0.645 5.202 4.556 0.002 0.000 0.360 3 H C -0.709 174.592 175.328 -0.044 0.000 1.221 3 H CA -0.683 55.326 56.048 -0.065 0.000 1.121 3 H CB 1.777 31.431 29.762 -0.180 0.000 1.854 3 H HN 0.661 nan 8.280 nan 0.000 0.551 4 S N 1.102 116.870 115.700 0.114 0.000 2.564 4 S HA 0.570 5.042 4.470 0.002 0.000 0.274 4 S C -0.967 173.708 174.600 0.124 0.000 1.124 4 S CA -1.002 57.256 58.200 0.097 0.000 0.869 4 S CB 1.895 65.131 63.200 0.061 0.000 1.105 4 S HN 0.613 nan 8.310 nan 0.000 0.472 5 M N 2.561 122.248 119.600 0.146 0.000 2.243 5 M HA 0.569 5.051 4.480 0.002 0.000 0.324 5 M C -1.258 175.124 176.300 0.137 0.000 1.031 5 M CA -0.387 55.021 55.300 0.180 0.000 0.949 5 M CB 1.318 34.064 32.600 0.243 0.000 1.615 5 M HN 0.822 nan 8.290 nan 0.000 0.430 6 R N 3.775 124.309 120.500 0.057 0.000 2.628 6 R HA 0.468 4.809 4.340 0.002 0.000 0.288 6 R C -2.011 174.070 176.300 -0.366 0.000 0.980 6 R CA -0.747 55.268 56.100 -0.143 0.000 0.891 6 R CB 2.046 32.220 30.300 -0.210 0.000 1.188 6 R HN 0.624 nan 8.270 nan 0.000 0.450 7 Y N 1.349 121.371 120.300 -0.463 0.000 2.377 7 Y HA 0.481 5.033 4.550 0.002 0.000 0.339 7 Y C -0.423 174.854 175.900 -1.038 0.000 1.011 7 Y CA -0.606 57.099 58.100 -0.658 0.000 1.093 7 Y CB 1.505 39.537 38.460 -0.714 0.000 1.201 7 Y HN 0.389 nan 8.280 nan 0.000 0.455 8 F N 3.289 122.880 119.950 -0.599 0.000 2.529 8 F HA 0.621 5.149 4.527 0.002 0.000 0.320 8 F C -1.216 174.188 175.800 -0.660 0.000 1.118 8 F CA -1.143 56.605 58.000 -0.420 0.000 0.915 8 F CB 1.236 40.131 39.000 -0.174 0.000 1.161 8 F HN 0.193 nan 8.300 nan 0.000 0.445 9 F N 0.541 120.604 119.950 0.188 0.000 2.561 9 F HA 0.641 5.169 4.527 0.002 0.000 0.313 9 F C -0.300 175.597 175.800 0.162 0.000 1.126 9 F CA -0.892 57.179 58.000 0.118 0.000 0.918 9 F CB 2.435 41.635 39.000 0.332 0.000 1.199 9 F HN 0.215 nan 8.300 nan 0.000 0.444 10 T N 1.409 116.078 114.554 0.191 0.000 2.841 10 T HA 0.552 4.904 4.350 0.002 0.000 0.285 10 T C -0.762 174.094 174.700 0.260 0.000 0.991 10 T CA -0.841 61.368 62.100 0.182 0.000 0.966 10 T CB 1.642 70.551 68.868 0.068 0.000 0.962 10 T HN 0.453 nan 8.240 nan 0.000 0.438 11 S N 2.009 117.916 115.700 0.346 0.000 2.519 11 S HA 0.636 5.108 4.470 0.002 0.000 0.309 11 S C -0.481 174.247 174.600 0.214 0.000 1.100 11 S CA -0.693 57.734 58.200 0.380 0.000 1.059 11 S CB 1.296 64.800 63.200 0.505 0.000 1.008 11 S HN 0.525 nan 8.310 nan 0.000 0.478 12 V N 3.621 123.641 119.914 0.177 0.000 2.376 12 V HA 0.398 4.519 4.120 0.002 0.000 0.287 12 V C 0.367 176.532 176.094 0.118 0.000 1.015 12 V CA -0.888 61.481 62.300 0.116 0.000 0.834 12 V CB 1.349 33.213 31.823 0.067 0.000 1.001 12 V HN 0.987 nan 8.190 nan 0.000 0.428 13 S N 5.106 120.882 115.700 0.126 0.000 2.579 13 S HA 0.458 4.929 4.470 0.002 0.000 0.275 13 S C 0.218 174.864 174.600 0.077 0.000 1.345 13 S CA -0.581 57.690 58.200 0.118 0.000 1.031 13 S CB 0.459 63.750 63.200 0.151 0.000 0.892 13 S HN 0.912 nan 8.310 nan 0.000 0.529 14 R N -0.241 120.301 120.500 0.069 0.000 2.687 14 R HA 0.376 4.717 4.340 0.002 0.000 0.264 14 R C -3.437 172.891 176.300 0.046 0.000 1.715 14 R CA -1.632 54.496 56.100 0.046 0.000 1.633 14 R CB -0.035 30.289 30.300 0.040 0.000 1.353 14 R HN 0.350 nan 8.270 nan 0.000 0.653 15 P HA 0.070 nan 4.420 nan 0.000 0.265 15 P C 0.969 178.290 177.300 0.035 0.000 1.193 15 P CA 1.448 64.578 63.100 0.048 0.000 0.765 15 P CB 1.073 32.808 31.700 0.058 0.000 0.823 16 G N 1.769 110.588 108.800 0.031 0.000 2.320 16 G HA2 -0.247 3.714 3.960 0.002 0.000 0.242 16 G HA3 -0.247 3.714 3.960 0.002 0.000 0.242 16 G C 0.891 175.804 174.900 0.023 0.000 1.033 16 G CA -0.111 45.004 45.100 0.024 0.000 0.620 16 G HN 0.502 nan 8.290 nan 0.000 0.517 17 R N 0.913 121.429 120.500 0.026 0.000 2.271 17 R HA 0.558 4.900 4.340 0.002 0.000 0.175 17 R C 1.715 178.034 176.300 0.030 0.000 1.055 17 R CA 0.251 56.366 56.100 0.025 0.000 1.336 17 R CB -0.969 29.345 30.300 0.024 0.000 1.733 17 R HN 0.421 nan 8.270 nan 0.000 0.565 18 G N 0.364 109.185 108.800 0.035 0.000 2.583 18 G HA2 0.031 3.992 3.960 0.002 0.000 0.275 18 G HA3 0.031 3.992 3.960 0.002 0.000 0.275 18 G C -0.294 174.636 174.900 0.049 0.000 1.342 18 G CA -0.329 44.795 45.100 0.041 0.000 1.030 18 G HN 0.367 nan 8.290 nan 0.000 0.520 19 E N 0.377 120.609 120.200 0.053 0.000 2.428 19 E HA 0.090 4.441 4.350 0.002 0.000 0.257 19 E C -2.028 174.626 176.600 0.090 0.000 1.197 19 E CA -0.923 55.517 56.400 0.065 0.000 0.974 19 E CB 0.107 29.842 29.700 0.059 0.000 0.976 19 E HN 0.144 nan 8.360 nan 0.000 0.463 20 P HA -0.034 nan 4.420 nan 0.000 0.267 20 P C -0.693 176.715 177.300 0.180 0.000 1.200 20 P CA 0.092 63.280 63.100 0.147 0.000 0.772 20 P CB 0.452 32.263 31.700 0.184 0.000 0.855 21 R N 2.779 123.376 120.500 0.162 0.000 2.449 21 R HA 0.278 4.620 4.340 0.002 0.000 0.296 21 R C -1.227 175.241 176.300 0.280 0.000 1.047 21 R CA 0.353 56.556 56.100 0.171 0.000 1.018 21 R CB -0.840 29.520 30.300 0.101 0.000 0.962 21 R HN 0.392 nan 8.270 nan 0.000 0.428 22 F N 5.995 126.034 119.950 0.150 0.000 2.518 22 F HA 0.573 5.101 4.527 0.002 0.000 0.323 22 F C -1.306 174.628 175.800 0.222 0.000 1.129 22 F CA -1.012 57.120 58.000 0.221 0.000 0.920 22 F CB 1.062 40.222 39.000 0.267 0.000 1.160 22 F HN 0.428 nan 8.300 nan 0.000 0.440 23 I N 5.600 125.899 120.570 -0.451 0.000 2.498 23 I HA 0.708 4.879 4.170 0.002 0.000 0.290 23 I C -0.836 174.954 176.117 -0.545 0.000 1.032 23 I CA -0.805 60.269 61.300 -0.375 0.000 1.073 23 I CB 1.999 39.898 38.000 -0.168 0.000 1.251 23 I HN 0.779 nan 8.210 nan 0.000 0.426 24 A N 6.109 128.705 122.820 -0.374 0.000 2.371 24 A HA 0.915 5.236 4.320 0.002 0.000 0.311 24 A C -0.869 176.601 177.584 -0.191 0.000 1.068 24 A CA -0.596 51.254 52.037 -0.311 0.000 0.744 24 A CB 1.696 20.654 19.000 -0.070 0.000 1.239 24 A HN 0.632 nan 8.150 nan 0.000 0.435 25 V N -0.541 119.242 119.914 -0.218 0.000 2.925 25 V HA 0.996 5.117 4.120 0.002 0.000 0.311 25 V C 0.002 176.023 176.094 -0.123 0.000 1.104 25 V CA -0.109 62.097 62.300 -0.157 0.000 0.954 25 V CB 1.528 33.290 31.823 -0.102 0.000 1.022 25 V HN 1.541 nan 8.190 nan 0.000 0.427 26 G N 1.764 110.350 108.800 -0.356 0.000 2.495 26 G HA2 0.722 4.683 3.960 0.002 0.000 0.318 26 G HA3 0.722 4.683 3.960 0.002 0.000 0.318 26 G C -2.027 172.613 174.900 -0.433 0.000 1.257 26 G CA -0.672 44.073 45.100 -0.591 0.000 0.962 26 G HN 0.696 nan 8.290 nan 0.000 0.483 27 Y N 0.179 120.520 120.300 0.068 0.000 2.499 27 Y HA 0.535 5.087 4.550 0.003 0.000 0.347 27 Y C -0.082 176.075 175.900 0.428 0.000 0.987 27 Y CA -0.802 57.510 58.100 0.354 0.000 1.044 27 Y CB 2.891 41.512 38.460 0.268 0.000 1.245 27 Y HN 0.372 nan 8.280 nan 0.000 0.461 28 V N 4.062 124.305 119.914 0.548 0.000 2.384 28 V HA 0.271 4.392 4.120 0.002 0.000 0.287 28 V C -0.198 176.100 176.094 0.342 0.000 1.020 28 V CA -0.738 61.741 62.300 0.299 0.000 0.850 28 V CB 0.893 32.759 31.823 0.072 0.000 0.987 28 V HN 0.976 nan 8.190 nan 0.000 0.436 29 D N 3.388 123.945 120.400 0.262 0.000 3.740 29 D HA -0.248 4.393 4.640 0.002 0.000 0.147 29 D C 0.533 176.990 176.300 0.262 0.000 0.885 29 D CA 1.939 56.068 54.000 0.216 0.000 1.051 29 D CB -0.311 40.637 40.800 0.246 0.000 0.480 29 D HN 0.729 nan 8.370 nan 0.000 0.469 30 D N 0.622 121.212 120.400 0.317 0.000 2.463 30 D HA 0.144 4.785 4.640 0.002 0.000 0.224 30 D C -0.291 176.435 176.300 0.709 0.000 1.174 30 D CA 0.330 54.554 54.000 0.373 0.000 0.829 30 D CB 0.342 41.200 40.800 0.098 0.000 0.993 30 D HN 0.054 nan 8.370 nan 0.000 0.497 31 T N 1.078 116.047 114.554 0.691 0.000 2.772 31 T HA 0.163 4.514 4.350 0.002 0.000 0.288 31 T C 0.045 174.965 174.700 0.366 0.000 0.994 31 T CA -0.516 61.907 62.100 0.537 0.000 0.951 31 T CB 2.415 71.571 68.868 0.480 0.000 0.933 31 T HN -0.030 nan 8.240 nan 0.000 0.447 32 Q N 2.547 122.331 119.800 -0.026 0.000 2.352 32 Q HA 0.293 4.634 4.340 0.002 0.000 0.260 32 Q C -0.153 175.756 176.000 -0.151 0.000 0.976 32 Q CA -0.117 55.340 55.803 -0.576 0.000 0.881 32 Q CB 0.363 28.647 28.738 -0.756 0.000 1.235 32 Q HN 0.831 nan 8.270 nan 0.000 0.419 33 F N 2.204 121.948 119.950 -0.344 0.000 2.819 33 F HA 0.303 4.831 4.527 0.002 0.000 0.325 33 F C -0.577 175.072 175.800 -0.250 0.000 1.041 33 F CA -0.355 57.418 58.000 -0.378 0.000 1.184 33 F CB 0.363 39.062 39.000 -0.503 0.000 1.019 33 F HN 0.195 nan 8.300 nan 0.000 0.590 34 V N 0.688 120.160 119.914 -0.737 0.000 3.078 34 V HA 0.894 5.015 4.120 0.002 0.000 0.311 34 V C -0.947 174.982 176.094 -0.274 0.000 1.138 34 V CA -1.172 60.900 62.300 -0.379 0.000 1.007 34 V CB 1.896 33.526 31.823 -0.321 0.000 1.045 34 V HN 0.570 nan 8.190 nan 0.000 0.432 35 R N 1.650 122.090 120.500 -0.100 0.000 2.739 35 R HA 0.862 5.203 4.340 0.002 0.000 0.271 35 R C -1.928 174.427 176.300 0.092 0.000 1.010 35 R CA -0.613 55.452 56.100 -0.059 0.000 0.897 35 R CB 1.958 32.192 30.300 -0.110 0.000 1.236 35 R HN 0.917 nan 8.270 nan 0.000 0.466 36 F N 1.172 121.084 119.950 -0.063 0.000 2.569 36 F HA 0.519 5.047 4.527 0.002 0.000 0.312 36 F C -1.675 174.110 175.800 -0.025 0.000 1.109 36 F CA -0.672 57.331 58.000 0.004 0.000 0.919 36 F CB 2.466 41.528 39.000 0.103 0.000 1.211 36 F HN 0.723 nan 8.300 nan 0.000 0.446 37 D N 2.502 122.429 120.400 -0.788 0.000 2.696 37 D HA 0.196 4.838 4.640 0.002 0.000 0.251 37 D C 0.548 176.435 176.300 -0.688 0.000 1.188 37 D CA -0.010 53.688 54.000 -0.503 0.000 0.876 37 D CB 2.228 42.857 40.800 -0.285 0.000 1.334 37 D HN 0.561 nan 8.370 nan 0.000 0.540 38 S N 2.596 118.176 115.700 -0.200 0.000 2.419 38 S HA -0.184 4.288 4.470 0.002 0.000 0.235 38 S C 0.861 175.432 174.600 -0.048 0.000 1.019 38 S CA 0.982 59.204 58.200 0.037 0.000 0.982 38 S CB 0.023 63.411 63.200 0.313 0.000 0.789 38 S HN 0.410 nan 8.310 nan 0.000 0.490 39 D N 1.876 122.232 120.400 -0.074 0.000 2.339 39 D HA 0.482 5.123 4.640 0.002 0.000 0.217 39 D C 0.643 176.887 176.300 -0.093 0.000 1.050 39 D CA 0.467 54.433 54.000 -0.056 0.000 0.856 39 D CB 0.237 41.020 40.800 -0.029 0.000 0.922 39 D HN 0.606 nan 8.370 nan 0.000 0.518 40 A N 0.263 122.985 122.820 -0.163 0.000 2.304 40 A HA 0.617 4.938 4.320 0.002 0.000 0.271 40 A C 1.534 179.051 177.584 -0.113 0.000 1.091 40 A CA 0.118 52.067 52.037 -0.147 0.000 0.812 40 A CB 0.792 19.676 19.000 -0.195 0.000 1.056 40 A HN 0.111 nan 8.150 nan 0.000 0.489 41 A N 0.638 123.409 122.820 -0.081 0.000 1.930 41 A HA -0.046 4.275 4.320 0.002 0.000 0.217 41 A C 2.382 179.939 177.584 -0.045 0.000 1.175 41 A CA 2.277 54.282 52.037 -0.053 0.000 0.627 41 A CB -1.072 17.902 19.000 -0.043 0.000 0.815 41 A HN 1.680 nan 8.150 nan 0.000 0.443 42 S N -1.629 114.034 115.700 -0.061 0.000 2.399 42 S HA -0.193 4.279 4.470 0.002 0.000 0.231 42 S C 0.941 175.548 174.600 0.012 0.000 1.022 42 S CA 1.272 59.452 58.200 -0.034 0.000 0.983 42 S CB -0.346 62.825 63.200 -0.049 0.000 0.803 42 S HN 0.540 nan 8.310 nan 0.000 0.480 43 Q N 0.234 120.036 119.800 0.003 0.000 2.461 43 Q HA -0.154 4.187 4.340 0.002 0.000 0.273 43 Q C -0.480 175.709 176.000 0.315 0.000 1.163 43 Q CA 1.085 56.977 55.803 0.149 0.000 0.929 43 Q CB -1.651 27.170 28.738 0.138 0.000 1.334 43 Q HN 0.756 nan 8.270 nan 0.000 0.499 44 R N -0.571 120.081 120.500 0.254 0.000 2.807 44 R HA 0.566 4.907 4.340 0.002 0.000 0.276 44 R C 0.126 176.677 176.300 0.417 0.000 0.979 44 R CA -1.277 55.002 56.100 0.297 0.000 0.928 44 R CB 0.998 31.378 30.300 0.133 0.000 1.191 44 R HN 0.084 nan 8.270 nan 0.000 0.471 45 M N 1.969 121.816 119.600 0.412 0.000 2.252 45 M HA 0.025 4.506 4.480 0.002 0.000 0.348 45 M C -0.684 175.789 176.300 0.289 0.000 1.334 45 M CA 1.273 56.809 55.300 0.394 0.000 1.071 45 M CB 0.315 33.123 32.600 0.346 0.000 1.763 45 M HN 0.390 nan 8.290 nan 0.000 0.452 46 E N 6.449 126.749 120.200 0.167 0.000 2.256 46 E HA 0.510 4.861 4.350 0.002 0.000 0.267 46 E C -2.551 174.025 176.600 -0.040 0.000 0.892 46 E CA -2.158 54.200 56.400 -0.070 0.000 0.775 46 E CB 1.294 30.932 29.700 -0.103 0.000 1.207 46 E HN 0.473 nan 8.360 nan 0.000 0.420 47 P HA 0.126 nan 4.420 nan 0.000 0.275 47 P C -0.221 177.002 177.300 -0.129 0.000 1.227 47 P CA -0.270 62.789 63.100 -0.067 0.000 0.781 47 P CB 0.978 32.565 31.700 -0.189 0.000 0.906 48 R N 0.791 121.204 120.500 -0.146 0.000 2.549 48 R HA 0.486 4.828 4.340 0.002 0.000 0.344 48 R C 0.161 176.334 176.300 -0.212 0.000 0.979 48 R CA -0.229 55.765 56.100 -0.177 0.000 1.140 48 R CB 0.848 31.033 30.300 -0.191 0.000 1.377 48 R HN 0.543 nan 8.270 nan 0.000 0.541 49 A N 1.374 124.001 122.820 -0.322 0.000 2.498 49 A HA 0.614 4.935 4.320 0.002 0.000 0.298 49 A C -2.096 175.197 177.584 -0.485 0.000 1.075 49 A CA -1.248 50.509 52.037 -0.466 0.000 0.714 49 A CB 1.917 20.399 19.000 -0.864 0.000 1.299 49 A HN -0.183 nan 8.150 nan 0.000 0.407 50 P HA -0.111 nan 4.420 nan 0.000 0.217 50 P C 1.232 178.486 177.300 -0.076 0.000 1.151 50 P CA 1.373 64.394 63.100 -0.130 0.000 0.828 50 P CB -0.134 31.565 31.700 -0.002 0.000 0.788 51 W N -0.541 120.782 121.300 0.039 0.000 2.678 51 W HA 0.107 4.768 4.660 0.002 0.000 0.256 51 W C 1.383 177.935 176.519 0.056 0.000 1.280 51 W CA -0.254 57.113 57.345 0.037 0.000 1.345 51 W CB -1.341 28.126 29.460 0.011 0.000 1.118 51 W HN -0.140 nan 8.180 nan 0.000 0.629 52 I N 1.849 122.270 120.570 -0.248 0.000 2.876 52 I HA -0.086 4.086 4.170 0.002 0.000 0.264 52 I C 2.191 178.455 176.117 0.245 0.000 1.204 52 I CA 1.169 62.439 61.300 -0.051 0.000 1.485 52 I CB -0.294 37.572 38.000 -0.224 0.000 1.103 52 I HN -0.130 nan 8.210 nan 0.000 0.446 53 E N 0.273 120.575 120.200 0.171 0.000 2.267 53 E HA -0.295 4.056 4.350 0.002 0.000 0.197 53 E C 1.858 178.612 176.600 0.257 0.000 0.998 53 E CA 1.251 57.774 56.400 0.205 0.000 0.830 53 E CB -0.135 29.592 29.700 0.045 0.000 0.751 53 E HN 0.724 nan 8.360 nan 0.000 0.491 54 Q N 0.835 120.765 119.800 0.217 0.000 2.378 54 Q HA -0.010 4.331 4.340 0.002 0.000 0.205 54 Q C 0.139 176.260 176.000 0.201 0.000 0.954 54 Q CA 0.395 56.310 55.803 0.187 0.000 0.901 54 Q CB 0.083 28.913 28.738 0.152 0.000 0.981 54 Q HN 0.053 nan 8.270 nan 0.000 0.483 55 E N 1.860 122.179 120.200 0.200 0.000 2.414 55 E HA 0.155 4.506 4.350 0.002 0.000 0.263 55 E C 0.210 177.011 176.600 0.334 0.000 1.000 55 E CA 0.567 57.015 56.400 0.080 0.000 0.914 55 E CB 0.790 30.163 29.700 -0.546 0.000 0.948 55 E HN 0.372 nan 8.360 nan 0.000 0.444 56 G N 2.600 111.562 108.800 0.271 0.000 2.557 56 G HA2 0.216 4.177 3.960 0.002 0.000 0.292 56 G HA3 0.216 4.177 3.960 0.002 0.000 0.292 56 G C -1.677 173.466 174.900 0.405 0.000 1.237 56 G CA -1.032 44.257 45.100 0.314 0.000 0.978 56 G HN 0.257 nan 8.290 nan 0.000 0.498 57 P HA -0.081 nan 4.420 nan 0.000 0.216 57 P C 1.294 178.756 177.300 0.269 0.000 1.150 57 P CA 1.375 64.662 63.100 0.313 0.000 0.837 57 P CB 0.189 32.004 31.700 0.193 0.000 0.786 58 E N -1.536 118.790 120.200 0.210 0.000 2.150 58 E HA -0.201 4.150 4.350 0.002 0.000 0.193 58 E C 1.974 178.653 176.600 0.133 0.000 0.985 58 E CA 0.878 57.370 56.400 0.153 0.000 0.814 58 E CB -1.592 28.189 29.700 0.135 0.000 0.752 58 E HN 0.367 nan 8.360 nan 0.000 0.466 59 Y N 0.053 120.373 120.300 0.032 0.000 2.114 59 Y HA -0.227 4.325 4.550 0.002 0.000 0.284 59 Y C 1.620 177.393 175.900 -0.213 0.000 1.143 59 Y CA 1.671 59.693 58.100 -0.130 0.000 1.135 59 Y CB -0.394 37.929 38.460 -0.228 0.000 0.980 59 Y HN 0.023 nan 8.280 nan 0.000 0.499 60 W N 0.979 122.384 121.300 0.176 0.000 2.358 60 W HA -0.184 4.477 4.660 0.002 0.000 0.303 60 W C 2.182 178.681 176.519 -0.034 0.000 1.208 60 W CA 1.203 58.586 57.345 0.064 0.000 1.274 60 W CB -0.394 29.156 29.460 0.150 0.000 1.138 60 W HN 0.098 nan 8.180 nan 0.000 0.515 61 D N -0.641 119.866 120.400 0.178 0.000 2.097 61 D HA -0.113 4.528 4.640 0.002 0.000 0.197 61 D C 2.409 178.704 176.300 -0.009 0.000 0.984 61 D CA 1.815 55.868 54.000 0.090 0.000 0.826 61 D CB -1.140 39.713 40.800 0.088 0.000 0.973 61 D HN 0.211 nan 8.370 nan 0.000 0.460 62 G N 0.973 109.729 108.800 -0.073 0.000 2.422 62 G HA2 -0.230 3.732 3.960 0.002 0.000 0.218 62 G HA3 -0.230 3.732 3.960 0.002 0.000 0.218 62 G C 1.545 176.310 174.900 -0.225 0.000 1.146 62 G CA 0.499 45.517 45.100 -0.138 0.000 0.769 62 G HN 0.136 nan 8.290 nan 0.000 0.547 63 E N 0.478 120.467 120.200 -0.352 0.000 2.106 63 E HA -0.066 4.285 4.350 0.002 0.000 0.192 63 E C 2.774 179.252 176.600 -0.203 0.000 0.984 63 E CA 1.165 57.342 56.400 -0.372 0.000 0.806 63 E CB -0.763 28.596 29.700 -0.567 0.000 0.750 63 E HN 0.318 nan 8.360 nan 0.000 0.458 64 T N 1.274 115.773 114.554 -0.092 0.000 2.746 64 T HA -0.110 4.242 4.350 0.002 0.000 0.267 64 T C 1.959 176.571 174.700 -0.148 0.000 1.039 64 T CA 1.171 63.231 62.100 -0.066 0.000 1.142 64 T CB -0.080 68.825 68.868 0.060 0.000 0.866 64 T HN 0.141 nan 8.240 nan 0.000 0.444 65 R N 0.919 121.352 120.500 -0.112 0.000 2.081 65 R HA 0.003 4.345 4.340 0.002 0.000 0.235 65 R C 2.575 178.790 176.300 -0.142 0.000 1.131 65 R CA 1.188 57.221 56.100 -0.112 0.000 0.960 65 R CB -0.118 30.136 30.300 -0.077 0.000 0.856 65 R HN 0.353 nan 8.270 nan 0.000 0.436 66 K N 0.150 120.458 120.400 -0.153 0.000 2.057 66 K HA -0.079 4.243 4.320 0.002 0.000 0.206 66 K C 2.079 178.593 176.600 -0.143 0.000 1.050 66 K CA 1.026 57.238 56.287 -0.125 0.000 0.935 66 K CB -0.236 32.174 32.500 -0.149 0.000 0.715 66 K HN 0.002 nan 8.250 nan 0.000 0.439 67 V N 1.876 121.619 119.914 -0.286 0.000 2.407 67 V HA -0.253 3.868 4.120 0.002 0.000 0.248 67 V C 1.726 177.554 176.094 -0.442 0.000 1.055 67 V CA 1.783 63.876 62.300 -0.345 0.000 1.049 67 V CB -0.177 31.456 31.823 -0.315 0.000 0.662 67 V HN 0.261 nan 8.190 nan 0.000 0.455 68 K N -0.038 120.086 120.400 -0.460 0.000 2.148 68 K HA -0.021 4.300 4.320 0.002 0.000 0.204 68 K C 2.217 178.627 176.600 -0.318 0.000 1.050 68 K CA 1.278 57.314 56.287 -0.420 0.000 0.942 68 K CB -0.379 31.954 32.500 -0.278 0.000 0.724 68 K HN 0.531 nan 8.250 nan 0.000 0.446 69 A N 0.960 123.651 122.820 -0.214 0.000 1.933 69 A HA -0.188 4.134 4.320 0.002 0.000 0.218 69 A C 1.612 179.048 177.584 -0.248 0.000 1.175 69 A CA 1.501 53.426 52.037 -0.186 0.000 0.628 69 A CB -0.644 18.274 19.000 -0.136 0.000 0.814 69 A HN 0.256 nan 8.150 nan 0.000 0.444 70 H N -0.745 118.063 119.070 -0.436 0.000 2.321 70 H HA -0.077 4.480 4.556 0.002 0.000 0.300 70 H C 2.627 177.459 175.328 -0.827 0.000 1.087 70 H CA 1.556 57.258 56.048 -0.578 0.000 1.319 70 H CB -0.442 28.962 29.762 -0.598 0.000 1.379 70 H HN 0.478 nan 8.280 nan 0.000 0.501 71 S N -0.197 114.868 115.700 -1.060 0.000 2.365 71 S HA -0.240 4.231 4.470 0.002 0.000 0.225 71 S C 2.079 176.393 174.600 -0.476 0.000 1.039 71 S CA 1.470 58.907 58.200 -1.271 0.000 1.033 71 S CB -0.083 62.468 63.200 -1.082 0.000 0.887 71 S HN 0.407 nan 8.310 nan 0.000 0.447 72 Q N 0.102 119.703 119.800 -0.332 0.000 2.084 72 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 72 Q C 2.413 178.350 176.000 -0.104 0.000 0.978 72 Q CA 1.802 57.504 55.803 -0.167 0.000 0.844 72 Q CB -1.241 27.409 28.738 -0.147 0.000 0.898 72 Q HN 0.591 nan 8.270 nan 0.000 0.426 73 T N 0.663 115.139 114.554 -0.130 0.000 2.684 73 T HA -0.158 4.193 4.350 0.002 0.000 0.267 73 T C 1.602 176.378 174.700 0.127 0.000 1.036 73 T CA 1.644 63.724 62.100 -0.033 0.000 1.148 73 T CB -0.341 68.481 68.868 -0.077 0.000 0.863 73 T HN 0.323 nan 8.240 nan 0.000 0.436 74 H N 0.811 119.872 119.070 -0.015 0.000 2.352 74 H HA 0.033 4.590 4.556 0.003 0.000 0.299 74 H C 2.414 177.776 175.328 0.057 0.000 1.097 74 H CA 1.283 57.383 56.048 0.086 0.000 1.311 74 H CB -0.313 29.540 29.762 0.152 0.000 1.377 74 H HN 0.226 nan 8.280 nan 0.000 0.504 75 R N 0.489 121.067 120.500 0.131 0.000 2.083 75 R HA -0.117 4.225 4.340 0.002 0.000 0.237 75 R C 2.036 178.358 176.300 0.036 0.000 1.137 75 R CA 1.702 57.846 56.100 0.073 0.000 0.951 75 R CB -0.327 29.989 30.300 0.026 0.000 0.851 75 R HN 0.176 nan 8.270 nan 0.000 0.434 76 V N 1.546 121.466 119.914 0.011 0.000 2.358 76 V HA -0.208 3.913 4.120 0.002 0.000 0.246 76 V C 1.773 177.834 176.094 -0.056 0.000 1.047 76 V CA 1.971 64.256 62.300 -0.025 0.000 1.035 76 V CB -0.522 31.280 31.823 -0.034 0.000 0.658 76 V HN 0.347 nan 8.190 nan 0.000 0.452 77 D N 0.280 120.666 120.400 -0.024 0.000 2.133 77 D HA -0.175 4.467 4.640 0.002 0.000 0.195 77 D C 2.110 178.320 176.300 -0.150 0.000 0.997 77 D CA 1.315 55.264 54.000 -0.086 0.000 0.840 77 D CB -0.319 40.511 40.800 0.050 0.000 0.947 77 D HN 0.333 nan 8.370 nan 0.000 0.452 78 L N 0.332 121.529 121.223 -0.043 0.000 2.079 78 L HA -0.105 4.236 4.340 0.002 0.000 0.210 78 L C 2.502 179.325 176.870 -0.078 0.000 1.081 78 L CA 1.446 56.277 54.840 -0.016 0.000 0.752 78 L CB -0.477 41.643 42.059 0.100 0.000 0.896 78 L HN 0.099 nan 8.230 nan 0.000 0.433 79 G N -1.402 107.347 108.800 -0.085 0.000 2.394 79 G HA2 -0.187 3.774 3.960 0.002 0.000 0.215 79 G HA3 -0.187 3.774 3.960 0.002 0.000 0.215 79 G C 1.561 176.336 174.900 -0.208 0.000 1.165 79 G CA 1.025 46.064 45.100 -0.103 0.000 0.784 79 G HN 0.266 nan 8.290 nan 0.000 0.535 80 T N 1.634 116.006 114.554 -0.303 0.000 2.684 80 T HA -0.076 4.275 4.350 0.002 0.000 0.267 80 T C 2.426 176.653 174.700 -0.788 0.000 1.036 80 T CA 1.060 62.833 62.100 -0.546 0.000 1.148 80 T CB -0.246 68.278 68.868 -0.572 0.000 0.863 80 T HN 0.139 nan 8.240 nan 0.000 0.436 81 L N 0.436 121.257 121.223 -0.670 0.000 2.093 81 L HA -0.024 4.317 4.340 0.002 0.000 0.208 81 L C 2.898 179.580 176.870 -0.313 0.000 1.085 81 L CA 1.127 55.558 54.840 -0.682 0.000 0.755 81 L CB -0.526 40.846 42.059 -1.144 0.000 0.904 81 L HN 0.148 nan 8.230 nan 0.000 0.435 82 R N 0.514 120.877 120.500 -0.230 0.000 2.091 82 R HA -0.171 4.170 4.340 0.002 0.000 0.238 82 R C 2.193 178.472 176.300 -0.035 0.000 1.136 82 R CA 1.729 57.779 56.100 -0.085 0.000 0.959 82 R CB -0.512 29.746 30.300 -0.071 0.000 0.856 82 R HN 0.413 nan 8.270 nan 0.000 0.437 83 G N -0.249 108.491 108.800 -0.101 0.000 2.404 83 G HA2 -0.253 3.708 3.960 0.002 0.000 0.215 83 G HA3 -0.253 3.708 3.960 0.002 0.000 0.215 83 G C 1.069 176.006 174.900 0.062 0.000 1.174 83 G CA 0.468 45.549 45.100 -0.033 0.000 0.780 83 G HN 0.298 nan 8.290 nan 0.000 0.537 84 Y N -0.228 119.959 120.300 -0.189 0.000 2.274 84 Y HA -0.018 4.533 4.550 0.002 0.000 0.290 84 Y C 2.022 177.695 175.900 -0.377 0.000 1.145 84 Y CA 0.059 57.963 58.100 -0.326 0.000 1.203 84 Y CB -0.600 37.562 38.460 -0.497 0.000 0.984 84 Y HN 0.315 nan 8.280 nan 0.000 0.533 85 Y N -0.669 119.709 120.300 0.131 0.000 2.458 85 Y HA 0.179 4.730 4.550 0.002 0.000 0.256 85 Y C 0.763 176.706 175.900 0.072 0.000 1.159 85 Y CA -0.602 57.565 58.100 0.110 0.000 1.261 85 Y CB -0.359 38.196 38.460 0.157 0.000 1.119 85 Y HN 0.065 nan 8.280 nan 0.000 0.524 86 N N 2.074 120.865 118.700 0.151 0.000 2.714 86 N HA -0.223 4.518 4.740 0.002 0.000 0.253 86 N C -0.714 174.860 175.510 0.106 0.000 1.024 86 N CA 0.617 53.729 53.050 0.102 0.000 0.726 86 N CB -0.704 37.835 38.487 0.087 0.000 0.908 86 N HN 0.539 nan 8.380 nan 0.000 0.542 87 Q N -0.165 119.694 119.800 0.099 0.000 2.215 87 Q HA 0.431 4.772 4.340 0.002 0.000 0.256 87 Q C 0.383 176.433 176.000 0.084 0.000 0.972 87 Q CA -0.704 55.155 55.803 0.094 0.000 0.889 87 Q CB 1.244 30.012 28.738 0.049 0.000 1.281 87 Q HN 0.388 nan 8.270 nan 0.000 0.456 88 S N 0.307 116.070 115.700 0.106 0.000 2.579 88 S HA 0.038 4.509 4.470 0.002 0.000 0.275 88 S C 0.533 175.194 174.600 0.102 0.000 1.345 88 S CA -0.477 57.776 58.200 0.089 0.000 1.031 88 S CB 0.648 63.896 63.200 0.081 0.000 0.892 88 S HN 0.612 nan 8.310 nan 0.000 0.529 89 E N 1.111 121.355 120.200 0.073 0.000 2.511 89 E HA 0.007 4.358 4.350 0.002 0.000 0.196 89 E C 1.701 178.351 176.600 0.083 0.000 1.066 89 E CA 0.720 57.163 56.400 0.072 0.000 0.871 89 E CB -0.269 29.458 29.700 0.046 0.000 0.863 89 E HN 0.807 nan 8.360 nan 0.000 0.520 90 A N 1.593 124.463 122.820 0.083 0.000 1.984 90 A HA 0.185 4.506 4.320 0.002 0.000 0.214 90 A C 1.530 179.153 177.584 0.065 0.000 1.173 90 A CA 0.710 52.786 52.037 0.064 0.000 0.673 90 A CB -0.151 18.877 19.000 0.047 0.000 0.830 90 A HN 0.207 nan 8.150 nan 0.000 0.453 91 G N -0.409 108.450 108.800 0.098 0.000 2.507 91 G HA2 0.403 4.364 3.960 0.002 0.000 0.271 91 G HA3 0.403 4.364 3.960 0.002 0.000 0.271 91 G C -0.029 174.847 174.900 -0.040 0.000 1.189 91 G CA 0.373 45.479 45.100 0.010 0.000 0.859 91 G HN 0.273 nan 8.290 nan 0.000 0.542 92 S N 0.256 115.837 115.700 -0.199 0.000 2.513 92 S HA 0.433 4.904 4.470 0.002 0.000 0.276 92 S C -0.303 174.024 174.600 -0.455 0.000 1.254 92 S CA -0.692 57.402 58.200 -0.176 0.000 1.053 92 S CB 0.036 63.172 63.200 -0.107 0.000 0.958 92 S HN 0.573 nan 8.310 nan 0.000 0.491 93 H N 2.059 121.134 119.070 0.008 0.000 2.834 93 H HA 0.481 5.038 4.556 0.002 0.000 0.369 93 H C -0.639 174.684 175.328 -0.009 0.000 1.174 93 H CA -0.638 55.381 56.048 -0.047 0.000 1.165 93 H CB 1.976 31.753 29.762 0.024 0.000 1.820 93 H HN 0.512 nan 8.280 nan 0.000 0.558 94 T N 1.712 116.286 114.554 0.033 0.000 2.848 94 T HA 0.358 4.709 4.350 0.002 0.000 0.285 94 T C -0.212 174.545 174.700 0.094 0.000 0.995 94 T CA -0.591 61.538 62.100 0.048 0.000 0.970 94 T CB 1.747 70.606 68.868 -0.015 0.000 0.976 94 T HN 0.152 nan 8.240 nan 0.000 0.441 95 V N 3.444 123.405 119.914 0.077 0.000 2.581 95 V HA 0.543 4.664 4.120 0.002 0.000 0.303 95 V C -0.464 175.538 176.094 -0.155 0.000 1.041 95 V CA -0.688 61.561 62.300 -0.085 0.000 0.907 95 V CB 1.967 33.647 31.823 -0.239 0.000 0.994 95 V HN 0.839 nan 8.190 nan 0.000 0.442 96 Q N 3.088 122.742 119.800 -0.244 0.000 2.397 96 Q HA 0.665 5.006 4.340 0.002 0.000 0.275 96 Q C -0.930 174.975 176.000 -0.158 0.000 1.090 96 Q CA -0.736 55.023 55.803 -0.073 0.000 0.809 96 Q CB 3.252 32.011 28.738 0.036 0.000 1.362 96 Q HN 0.630 nan 8.270 nan 0.000 0.431 97 R N 2.131 122.730 120.500 0.165 0.000 2.686 97 R HA 0.648 4.990 4.340 0.002 0.000 0.283 97 R C -1.706 174.802 176.300 0.346 0.000 0.978 97 R CA -0.620 55.642 56.100 0.270 0.000 0.897 97 R CB 1.720 32.317 30.300 0.495 0.000 1.192 97 R HN 0.613 nan 8.270 nan 0.000 0.457 98 M N 4.968 124.670 119.600 0.171 0.000 2.324 98 M HA 0.330 4.811 4.480 0.002 0.000 0.288 98 M C -2.138 174.186 176.300 0.040 0.000 1.097 98 M CA -0.615 54.652 55.300 -0.056 0.000 0.928 98 M CB 1.846 34.349 32.600 -0.161 0.000 1.648 98 M HN 0.721 nan 8.290 nan 0.000 0.460 99 Y N 1.791 122.131 120.300 0.067 0.000 2.597 99 Y HA 0.951 5.502 4.550 0.002 0.000 0.340 99 Y C -0.439 175.620 175.900 0.265 0.000 1.097 99 Y CA -0.372 57.857 58.100 0.216 0.000 1.037 99 Y CB 1.219 39.895 38.460 0.359 0.000 1.305 99 Y HN 0.935 nan 8.280 nan 0.000 0.463 100 G N -0.580 108.593 108.800 0.621 0.000 2.336 100 G HA2 0.472 4.433 3.960 0.002 0.000 0.286 100 G HA3 0.472 4.433 3.960 0.002 0.000 0.286 100 G C -1.682 173.530 174.900 0.520 0.000 1.269 100 G CA -0.394 45.031 45.100 0.541 0.000 0.873 100 G HN 1.651 nan 8.290 nan 0.000 0.494 101 c N -0.885 117.948 118.600 0.389 0.000 2.888 101 c HA 0.868 5.440 4.570 0.002 0.000 0.308 101 c C -1.462 172.761 174.090 0.223 0.000 1.213 101 c CA -1.218 55.316 56.329 0.340 0.000 1.461 101 c CB 1.583 44.284 42.510 0.318 0.000 1.934 101 c HN 0.719 nan 8.230 nan 0.000 0.474 102 D N 1.121 121.593 120.400 0.121 0.000 2.252 102 D HA 0.686 5.327 4.640 0.002 0.000 0.245 102 D C -0.190 176.070 176.300 -0.068 0.000 1.009 102 D CA -0.097 53.928 54.000 0.042 0.000 0.870 102 D CB 2.129 42.958 40.800 0.048 0.000 1.251 102 D HN 0.967 nan 8.370 nan 0.000 0.460 103 V N -1.483 118.425 119.914 -0.010 0.000 2.823 103 V HA 0.943 5.064 4.120 0.002 0.000 0.312 103 V C 0.581 176.706 176.094 0.052 0.000 1.072 103 V CA -0.813 61.496 62.300 0.015 0.000 0.937 103 V CB 1.515 33.371 31.823 0.054 0.000 1.013 103 V HN 0.502 nan 8.190 nan 0.000 0.430 104 G N 1.348 110.194 108.800 0.076 0.000 2.553 104 G HA2 0.370 4.331 3.960 0.002 0.000 0.278 104 G HA3 0.370 4.331 3.960 0.002 0.000 0.278 104 G C 0.816 175.842 174.900 0.209 0.000 1.349 104 G CA 0.167 45.323 45.100 0.093 0.000 1.037 104 G HN 0.971 nan 8.290 nan 0.000 0.508 105 S N 0.243 116.037 115.700 0.158 0.000 2.419 105 S HA -0.122 4.349 4.470 0.002 0.000 0.233 105 S C 1.826 176.550 174.600 0.207 0.000 1.016 105 S CA 1.608 59.928 58.200 0.201 0.000 0.974 105 S CB -0.188 63.065 63.200 0.089 0.000 0.786 105 S HN 0.767 nan 8.310 nan 0.000 0.492 106 D N -1.394 119.100 120.400 0.156 0.000 2.340 106 D HA -0.080 4.562 4.640 0.002 0.000 0.220 106 D C -0.106 176.329 176.300 0.226 0.000 1.039 106 D CA -0.033 54.017 54.000 0.084 0.000 0.866 106 D CB -0.401 40.430 40.800 0.051 0.000 0.913 106 D HN 0.376 nan 8.370 nan 0.000 0.523 107 W N 0.564 121.894 121.300 0.051 0.000 2.560 107 W HA -0.226 4.435 4.660 0.002 0.000 0.279 107 W C -0.194 176.355 176.519 0.050 0.000 1.090 107 W CA -0.601 56.775 57.345 0.052 0.000 0.535 107 W CB -2.445 27.026 29.460 0.018 0.000 2.121 107 W HN 0.067 nan 8.180 nan 0.000 1.314 108 R N 0.294 120.941 120.500 0.244 0.000 2.459 108 R HA 0.411 4.753 4.340 0.002 0.000 0.281 108 R C 0.372 176.777 176.300 0.176 0.000 1.050 108 R CA -1.037 55.176 56.100 0.187 0.000 1.055 108 R CB 0.445 30.830 30.300 0.143 0.000 1.045 108 R HN -0.120 nan 8.270 nan 0.000 0.495 109 F N 2.439 122.423 119.950 0.056 0.000 2.623 109 F HA -0.128 4.400 4.527 0.002 0.000 0.383 109 F C 0.511 176.333 175.800 0.036 0.000 1.077 109 F CA 0.330 58.354 58.000 0.041 0.000 1.268 109 F CB 0.464 39.477 39.000 0.022 0.000 1.053 109 F HN 0.374 nan 8.300 nan 0.000 0.571 110 L N 5.244 126.002 121.223 -0.775 0.000 2.515 110 L HA 0.432 4.773 4.340 0.002 0.000 0.202 110 L C 0.090 176.399 176.870 -0.935 0.000 1.056 110 L CA 0.683 55.175 54.840 -0.580 0.000 0.847 110 L CB -0.152 41.740 42.059 -0.279 0.000 1.131 110 L HN 0.733 nan 8.230 nan 0.000 0.484 111 R N -1.542 118.186 120.500 -1.287 0.000 2.634 111 R HA 0.538 4.879 4.340 0.002 0.000 0.263 111 R C -1.257 174.726 176.300 -0.527 0.000 1.060 111 R CA -0.138 55.484 56.100 -0.797 0.000 0.898 111 R CB 1.314 31.315 30.300 -0.497 0.000 1.253 111 R HN 0.147 nan 8.270 nan 0.000 0.461 112 G N 1.626 110.357 108.800 -0.115 0.000 2.498 112 G HA2 0.699 4.660 3.960 0.002 0.000 0.312 112 G HA3 0.699 4.660 3.960 0.002 0.000 0.312 112 G C -1.916 172.977 174.900 -0.011 0.000 1.230 112 G CA -0.324 44.900 45.100 0.206 0.000 0.968 112 G HN 0.343 nan 8.290 nan 0.000 0.481 113 Y N -0.410 120.049 120.300 0.266 0.000 2.534 113 Y HA 0.583 5.134 4.550 0.002 0.000 0.345 113 Y C -0.465 175.665 175.900 0.385 0.000 1.031 113 Y CA -1.140 57.112 58.100 0.254 0.000 1.022 113 Y CB 2.602 41.176 38.460 0.190 0.000 1.292 113 Y HN 0.645 nan 8.280 nan 0.000 0.459 114 H N 3.201 122.537 119.070 0.444 0.000 3.149 114 H HA 0.357 4.914 4.556 0.002 0.000 0.334 114 H C -1.766 173.864 175.328 0.503 0.000 1.000 114 H CA -0.588 55.754 56.048 0.490 0.000 1.415 114 H CB 1.638 31.654 29.762 0.422 0.000 1.819 114 H HN 0.937 nan 8.280 nan 0.000 0.486 115 Q N 4.151 124.154 119.800 0.339 0.000 2.421 115 Q HA 0.392 4.733 4.340 0.002 0.000 0.280 115 Q C -1.737 174.530 176.000 0.445 0.000 1.085 115 Q CA -1.238 54.836 55.803 0.452 0.000 0.807 115 Q CB 3.201 32.148 28.738 0.347 0.000 1.405 115 Q HN 0.484 nan 8.270 nan 0.000 0.419 116 Y N -0.067 120.460 120.300 0.379 0.000 2.457 116 Y HA 0.705 5.256 4.550 0.002 0.000 0.343 116 Y C -1.592 174.511 175.900 0.337 0.000 0.994 116 Y CA -0.476 57.840 58.100 0.361 0.000 1.031 116 Y CB 2.391 41.134 38.460 0.470 0.000 1.246 116 Y HN 0.956 nan 8.280 nan 0.000 0.449 117 A N 4.021 126.927 122.820 0.143 0.000 2.413 117 A HA 0.700 5.022 4.320 0.002 0.000 0.307 117 A C -2.557 175.152 177.584 0.208 0.000 1.087 117 A CA -0.590 51.587 52.037 0.233 0.000 0.750 117 A CB 1.265 20.348 19.000 0.139 0.000 1.296 117 A HN 0.656 nan 8.150 nan 0.000 0.423 118 Y N 0.936 121.311 120.300 0.125 0.000 2.361 118 Y HA 0.439 4.991 4.550 0.002 0.000 0.337 118 Y C -0.334 175.577 175.900 0.017 0.000 0.965 118 Y CA -1.035 57.090 58.100 0.041 0.000 1.091 118 Y CB 1.252 39.739 38.460 0.045 0.000 1.182 118 Y HN 0.890 nan 8.280 nan 0.000 0.450 119 D N 4.490 124.665 120.400 -0.374 0.000 2.708 119 D HA -0.176 4.465 4.640 0.002 0.000 0.236 119 D C 1.130 177.337 176.300 -0.155 0.000 1.146 119 D CA 2.097 55.880 54.000 -0.361 0.000 0.662 119 D CB -1.120 39.329 40.800 -0.585 0.000 1.059 119 D HN 1.269 nan 8.370 nan 0.000 0.428 120 G N -0.822 107.940 108.800 -0.064 0.000 2.175 120 G HA2 -0.309 3.652 3.960 0.002 0.000 0.244 120 G HA3 -0.309 3.652 3.960 0.002 0.000 0.244 120 G C 0.205 175.115 174.900 0.018 0.000 0.982 120 G CA 0.694 45.781 45.100 -0.022 0.000 0.641 120 G HN 0.714 nan 8.290 nan 0.000 0.527 121 K N 0.284 120.713 120.400 0.048 0.000 2.444 121 K HA 0.610 4.932 4.320 0.002 0.000 0.252 121 K C -1.259 175.444 176.600 0.171 0.000 0.993 121 K CA -0.957 55.385 56.287 0.093 0.000 0.847 121 K CB 1.612 34.157 32.500 0.075 0.000 1.340 121 K HN -0.088 nan 8.250 nan 0.000 0.446 122 D N 0.971 121.477 120.400 0.178 0.000 2.449 122 D HA -0.019 4.623 4.640 0.002 0.000 0.236 122 D C 0.083 176.580 176.300 0.329 0.000 1.149 122 D CA 0.363 54.505 54.000 0.236 0.000 0.878 122 D CB 0.389 41.300 40.800 0.185 0.000 1.198 122 D HN 0.567 nan 8.370 nan 0.000 0.446 123 Y N 1.743 122.206 120.300 0.271 0.000 2.740 123 Y HA 0.390 4.941 4.550 0.002 0.000 0.257 123 Y C 0.099 176.114 175.900 0.192 0.000 1.064 123 Y CA 0.061 58.327 58.100 0.277 0.000 1.351 123 Y CB 0.691 39.390 38.460 0.397 0.000 1.439 123 Y HN 0.404 nan 8.280 nan 0.000 0.488 124 I N 0.743 121.454 120.570 0.235 0.000 2.775 124 I HA 0.654 4.825 4.170 0.002 0.000 0.295 124 I C -1.854 174.526 176.117 0.437 0.000 1.287 124 I CA -0.951 60.428 61.300 0.132 0.000 1.029 124 I CB 2.030 39.913 38.000 -0.196 0.000 1.282 124 I HN 0.198 nan 8.210 nan 0.000 0.426 125 A N 5.970 129.079 122.820 0.483 0.000 2.515 125 A HA 0.675 4.996 4.320 0.002 0.000 0.298 125 A C -1.751 176.189 177.584 0.595 0.000 1.059 125 A CA -0.556 51.828 52.037 0.578 0.000 0.698 125 A CB 1.693 20.927 19.000 0.389 0.000 1.289 125 A HN 0.634 nan 8.150 nan 0.000 0.404 126 L N 1.550 123.043 121.223 0.451 0.000 2.410 126 L HA 0.308 4.649 4.340 0.002 0.000 0.273 126 L C 0.492 177.347 176.870 -0.026 0.000 1.152 126 L CA 0.537 55.305 54.840 -0.121 0.000 0.855 126 L CB 0.074 42.007 42.059 -0.210 0.000 1.129 126 L HN 0.710 nan 8.230 nan 0.000 0.463 127 K N 3.170 123.495 120.400 -0.126 0.000 2.149 127 K HA 0.035 4.356 4.320 0.002 0.000 0.245 127 K C 0.864 177.421 176.600 -0.073 0.000 1.024 127 K CA -0.087 56.168 56.287 -0.054 0.000 0.899 127 K CB 0.547 33.014 32.500 -0.054 0.000 1.038 127 K HN 0.697 nan 8.250 nan 0.000 0.496 128 E N 1.199 121.368 120.200 -0.051 0.000 2.160 128 E HA -0.240 4.112 4.350 0.002 0.000 0.195 128 E C 1.029 177.598 176.600 -0.052 0.000 0.991 128 E CA 1.827 58.184 56.400 -0.071 0.000 0.810 128 E CB 0.080 29.742 29.700 -0.062 0.000 0.742 128 E HN 0.601 nan 8.360 nan 0.000 0.466 129 D N 0.249 120.617 120.400 -0.054 0.000 2.371 129 D HA -0.172 4.470 4.640 0.002 0.000 0.221 129 D C 1.064 177.324 176.300 -0.067 0.000 0.986 129 D CA 0.434 54.407 54.000 -0.045 0.000 0.899 129 D CB -0.316 40.458 40.800 -0.044 0.000 0.902 129 D HN 0.427 nan 8.370 nan 0.000 0.530 130 L N -1.802 119.356 121.223 -0.108 0.000 4.429 130 L HA -0.296 4.045 4.340 0.002 0.000 0.422 130 L C 1.125 177.876 176.870 -0.198 0.000 1.149 130 L CA 0.630 55.383 54.840 -0.145 0.000 0.972 130 L CB -1.621 40.400 42.059 -0.064 0.000 2.059 130 L HN 0.171 nan 8.230 nan 0.000 0.870 131 R N -0.872 119.502 120.500 -0.210 0.000 2.517 131 R HA 0.216 4.557 4.340 0.002 0.000 0.265 131 R C 0.518 176.683 176.300 -0.225 0.000 0.921 131 R CA 0.784 56.781 56.100 -0.171 0.000 1.054 131 R CB 1.076 31.323 30.300 -0.088 0.000 1.340 131 R HN 0.497 nan 8.270 nan 0.000 0.551 132 S N -1.502 113.989 115.700 -0.348 0.000 2.638 132 S HA 0.547 5.019 4.470 0.002 0.000 0.274 132 S C -1.608 172.718 174.600 -0.456 0.000 1.157 132 S CA -1.019 57.004 58.200 -0.295 0.000 0.826 132 S CB 1.310 64.458 63.200 -0.086 0.000 1.139 132 S HN 0.180 nan 8.310 nan 0.000 0.474 133 W N 0.310 121.642 121.300 0.052 0.000 2.736 133 W HA 0.602 5.263 4.660 0.001 0.000 0.335 133 W C -0.618 175.923 176.519 0.035 0.000 1.059 133 W CA -0.564 56.822 57.345 0.069 0.000 1.226 133 W CB 2.252 31.751 29.460 0.065 0.000 1.416 133 W HN 0.598 nan 8.180 nan 0.000 0.505 134 T N 2.693 117.425 114.554 0.296 0.000 2.770 134 T HA 0.554 4.905 4.350 0.002 0.000 0.297 134 T C 0.007 174.784 174.700 0.128 0.000 0.997 134 T CA -0.455 61.748 62.100 0.171 0.000 0.949 134 T CB 0.553 69.503 68.868 0.137 0.000 0.941 134 T HN 0.492 nan 8.240 nan 0.000 0.457 135 A N 2.463 125.302 122.820 0.033 0.000 2.366 135 A HA 0.671 4.992 4.320 0.002 0.000 0.272 135 A C 1.464 179.007 177.584 -0.069 0.000 1.135 135 A CA -0.447 51.529 52.037 -0.100 0.000 0.804 135 A CB 0.199 19.096 19.000 -0.172 0.000 1.064 135 A HN 0.968 nan 8.150 nan 0.000 0.499 136 A N 2.219 124.984 122.820 -0.092 0.000 2.014 136 A HA 0.279 4.600 4.320 0.002 0.000 0.218 136 A C 0.729 178.317 177.584 0.006 0.000 1.163 136 A CA 1.661 53.699 52.037 0.000 0.000 0.652 136 A CB -0.322 18.715 19.000 0.062 0.000 0.808 136 A HN 0.968 nan 8.150 nan 0.000 0.449 137 D N -4.771 115.606 120.400 -0.039 0.000 2.768 137 D HA 0.252 4.893 4.640 0.002 0.000 0.327 137 D C 0.364 176.627 176.300 -0.061 0.000 1.302 137 D CA -0.495 53.507 54.000 0.003 0.000 0.897 137 D CB -0.124 40.740 40.800 0.107 0.000 1.420 137 D HN -0.156 nan 8.370 nan 0.000 0.494 138 M N 0.778 120.354 119.600 -0.041 0.000 2.117 138 M HA 0.145 4.626 4.480 0.002 0.000 0.262 138 M C 1.850 178.042 176.300 -0.180 0.000 1.065 138 M CA 2.511 57.754 55.300 -0.096 0.000 1.114 138 M CB -1.052 31.505 32.600 -0.071 0.000 1.361 138 M HN 0.602 nan 8.290 nan 0.000 0.408 139 A N -0.211 122.496 122.820 -0.188 0.000 1.873 139 A HA -0.074 4.248 4.320 0.002 0.000 0.218 139 A C 2.353 179.740 177.584 -0.329 0.000 1.193 139 A CA 2.376 54.215 52.037 -0.330 0.000 0.629 139 A CB -1.573 17.153 19.000 -0.456 0.000 0.826 139 A HN 0.638 nan 8.150 nan 0.000 0.447 140 A N -1.002 121.597 122.820 -0.368 0.000 2.125 140 A HA -0.187 4.135 4.320 0.002 0.000 0.219 140 A C 2.008 179.309 177.584 -0.471 0.000 1.156 140 A CA 1.571 53.180 52.037 -0.714 0.000 0.671 140 A CB -0.538 17.835 19.000 -1.045 0.000 0.794 140 A HN 0.707 nan 8.150 nan 0.000 0.459 141 Q N -0.963 118.647 119.800 -0.317 0.000 2.224 141 Q HA -0.114 4.227 4.340 0.002 0.000 0.203 141 Q C 1.996 177.851 176.000 -0.241 0.000 0.970 141 Q CA 1.693 57.358 55.803 -0.231 0.000 0.865 141 Q CB -0.334 28.312 28.738 -0.153 0.000 0.922 141 Q HN 0.691 nan 8.270 nan 0.000 0.445 142 T N 0.249 114.608 114.554 -0.324 0.000 2.684 142 T HA -0.154 4.198 4.350 0.002 0.000 0.267 142 T C 1.907 176.434 174.700 -0.289 0.000 1.036 142 T CA 1.781 63.676 62.100 -0.341 0.000 1.148 142 T CB -0.379 68.134 68.868 -0.591 0.000 0.863 142 T HN 0.329 nan 8.240 nan 0.000 0.436 143 T N 1.494 115.827 114.554 -0.369 0.000 2.777 143 T HA -0.045 4.306 4.350 0.002 0.000 0.266 143 T C 1.963 176.183 174.700 -0.800 0.000 1.040 143 T CA 1.135 62.857 62.100 -0.629 0.000 1.141 143 T CB -0.154 68.267 68.868 -0.744 0.000 0.868 143 T HN 0.390 nan 8.240 nan 0.000 0.444 144 K N 0.286 120.331 120.400 -0.591 0.000 2.032 144 K HA -0.232 4.089 4.320 0.002 0.000 0.209 144 K C 2.313 178.772 176.600 -0.235 0.000 1.048 144 K CA 1.412 57.433 56.287 -0.444 0.000 0.927 144 K CB -0.258 32.109 32.500 -0.222 0.000 0.712 144 K HN 0.392 nan 8.250 nan 0.000 0.441 145 H N 1.106 120.041 119.070 -0.225 0.000 2.290 145 H HA -0.176 4.381 4.556 0.002 0.000 0.298 145 H C 2.142 177.409 175.328 -0.102 0.000 1.087 145 H CA 2.358 58.325 56.048 -0.134 0.000 1.291 145 H CB 0.051 29.735 29.762 -0.131 0.000 1.369 145 H HN 0.232 nan 8.280 nan 0.000 0.492 146 K N -0.135 120.289 120.400 0.041 0.000 2.009 146 K HA -0.192 4.129 4.320 0.002 0.000 0.210 146 K C 2.211 178.897 176.600 0.142 0.000 1.049 146 K CA 1.990 58.322 56.287 0.076 0.000 0.929 146 K CB -0.363 32.165 32.500 0.047 0.000 0.714 146 K HN 0.190 nan 8.250 nan 0.000 0.440 147 W N 1.720 122.873 121.300 -0.246 0.000 2.425 147 W HA -0.002 4.660 4.660 0.003 0.000 0.277 147 W C 1.836 178.259 176.519 -0.160 0.000 1.231 147 W CA 0.714 57.882 57.345 -0.295 0.000 1.248 147 W CB -0.523 28.521 29.460 -0.693 0.000 1.117 147 W HN 0.321 nan 8.180 nan 0.000 0.568 148 E N -0.157 120.068 120.200 0.040 0.000 2.106 148 E HA -0.111 4.240 4.350 0.002 0.000 0.192 148 E C 2.313 178.769 176.600 -0.240 0.000 0.984 148 E CA 1.379 57.759 56.400 -0.033 0.000 0.806 148 E CB -0.323 29.327 29.700 -0.084 0.000 0.750 148 E HN 0.128 nan 8.360 nan 0.000 0.458 149 A N 0.992 123.710 122.820 -0.170 0.000 1.968 149 A HA 0.089 4.411 4.320 0.002 0.000 0.217 149 A C 2.145 179.706 177.584 -0.038 0.000 1.169 149 A CA 1.217 53.168 52.037 -0.142 0.000 0.638 149 A CB -0.092 18.884 19.000 -0.040 0.000 0.812 149 A HN 0.235 nan 8.150 nan 0.000 0.446 150 A N -1.561 121.267 122.820 0.013 0.000 2.307 150 A HA 0.268 4.589 4.320 0.002 0.000 0.218 150 A C 0.487 178.164 177.584 0.155 0.000 1.228 150 A CA 0.087 52.180 52.037 0.093 0.000 0.857 150 A CB -0.712 18.312 19.000 0.040 0.000 0.897 150 A HN 0.583 nan 8.150 nan 0.000 0.495 151 H N -1.250 117.846 119.070 0.044 0.000 2.626 151 H HA -0.146 4.411 4.556 0.003 0.000 0.317 151 H C 1.175 176.529 175.328 0.044 0.000 1.140 151 H CA 0.497 56.578 56.048 0.054 0.000 1.134 151 H CB -1.827 27.947 29.762 0.020 0.000 1.486 151 H HN 0.317 nan 8.280 nan 0.000 0.417 152 V N 0.011 119.993 119.914 0.114 0.000 2.407 152 V HA -0.288 3.833 4.120 0.002 0.000 0.248 152 V C 2.654 178.830 176.094 0.138 0.000 1.055 152 V CA 2.056 64.367 62.300 0.018 0.000 1.049 152 V CB -0.603 31.083 31.823 -0.228 0.000 0.662 152 V HN 0.727 nan 8.190 nan 0.000 0.455 153 A N -0.157 122.842 122.820 0.299 0.000 1.908 153 A HA -0.297 4.024 4.320 0.002 0.000 0.218 153 A C 2.316 179.900 177.584 -0.000 0.000 1.181 153 A CA 2.087 54.163 52.037 0.066 0.000 0.627 153 A CB -0.527 18.399 19.000 -0.123 0.000 0.818 153 A HN 0.661 nan 8.150 nan 0.000 0.445 154 E N -0.553 119.675 120.200 0.047 0.000 2.077 154 E HA -0.294 4.057 4.350 0.002 0.000 0.193 154 E C 2.172 178.773 176.600 0.002 0.000 0.989 154 E CA 1.469 57.883 56.400 0.023 0.000 0.800 154 E CB -0.222 29.514 29.700 0.059 0.000 0.746 154 E HN 0.764 nan 8.360 nan 0.000 0.452 155 Q N -0.183 119.618 119.800 0.002 0.000 2.124 155 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 155 Q C 2.232 178.218 176.000 -0.024 0.000 0.977 155 Q CA 1.034 56.823 55.803 -0.023 0.000 0.850 155 Q CB 0.024 28.728 28.738 -0.056 0.000 0.901 155 Q HN 0.291 nan 8.270 nan 0.000 0.429 156 L N 0.679 121.878 121.223 -0.039 0.000 2.072 156 L HA -0.096 4.246 4.340 0.002 0.000 0.205 156 L C 2.320 179.222 176.870 0.053 0.000 1.079 156 L CA 1.696 56.523 54.840 -0.022 0.000 0.752 156 L CB -0.653 41.362 42.059 -0.074 0.000 0.906 156 L HN 0.133 nan 8.230 nan 0.000 0.436 157 R N -0.619 119.880 120.500 -0.002 0.000 2.091 157 R HA -0.203 4.138 4.340 0.002 0.000 0.238 157 R C 2.178 178.458 176.300 -0.034 0.000 1.136 157 R CA 1.562 57.644 56.100 -0.030 0.000 0.959 157 R CB -0.342 29.917 30.300 -0.069 0.000 0.856 157 R HN 0.450 nan 8.270 nan 0.000 0.437 158 A N 0.052 122.867 122.820 -0.008 0.000 1.892 158 A HA -0.264 4.057 4.320 0.002 0.000 0.218 158 A C 2.047 179.660 177.584 0.049 0.000 1.188 158 A CA 1.697 53.735 52.037 0.001 0.000 0.631 158 A CB -0.969 18.041 19.000 0.016 0.000 0.822 158 A HN 0.672 nan 8.150 nan 0.000 0.447 159 Y N 0.308 120.602 120.300 -0.011 0.000 2.163 159 Y HA -0.090 4.461 4.550 0.002 0.000 0.288 159 Y C 1.972 177.926 175.900 0.090 0.000 1.136 159 Y CA 1.835 59.961 58.100 0.042 0.000 1.147 159 Y CB -0.321 38.150 38.460 0.017 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.096 121.369 121.223 0.083 0.000 2.046 160 L HA -0.190 4.151 4.340 0.002 0.000 0.208 160 L C 2.154 179.032 176.870 0.013 0.000 1.077 160 L CA 1.839 56.736 54.840 0.095 0.000 0.747 160 L CB -0.484 41.737 42.059 0.270 0.000 0.896 160 L HN 0.280 nan 8.230 nan 0.000 0.432 161 E N -0.690 119.373 120.200 -0.228 0.000 2.385 161 E HA -0.005 4.347 4.350 0.002 0.000 0.194 161 E C 1.645 178.098 176.600 -0.245 0.000 1.013 161 E CA 0.503 56.567 56.400 -0.560 0.000 0.866 161 E CB 0.257 29.529 29.700 -0.714 0.000 0.832 161 E HN 0.538 nan 8.360 nan 0.000 0.500 162 G N 0.232 108.947 108.800 -0.142 0.000 2.487 162 G HA2 -0.075 3.886 3.960 0.002 0.000 0.212 162 G HA3 -0.075 3.886 3.960 0.002 0.000 0.212 162 G C 1.340 176.210 174.900 -0.051 0.000 1.988 162 G CA 0.338 45.391 45.100 -0.078 0.000 0.724 162 G HN 0.026 nan 8.290 nan 0.000 0.755 163 T N 0.715 115.253 114.554 -0.026 0.000 2.653 163 T HA -0.284 4.067 4.350 0.002 0.000 0.268 163 T C 2.295 177.021 174.700 0.043 0.000 1.035 163 T CA 1.729 63.877 62.100 0.080 0.000 1.154 163 T CB -0.756 68.238 68.868 0.209 0.000 0.862 163 T HN 0.383 nan 8.240 nan 0.000 0.441 164 c N 1.901 120.285 118.600 -0.361 0.000 2.413 164 c HA -0.091 4.480 4.570 0.002 0.000 0.277 164 c C 2.957 177.072 174.090 0.040 0.000 1.228 164 c CA 1.235 57.414 56.329 -0.250 0.000 1.731 164 c CB -1.374 40.898 42.510 -0.396 0.000 2.042 164 c HN 0.556 nan 8.230 nan 0.000 0.468 165 V N -0.156 119.779 119.914 0.035 0.000 2.407 165 V HA -0.158 3.963 4.120 0.002 0.000 0.248 165 V C 2.169 178.252 176.094 -0.019 0.000 1.055 165 V CA 2.457 64.792 62.300 0.058 0.000 1.049 165 V CB -1.216 30.689 31.823 0.136 0.000 0.662 165 V HN 0.646 nan 8.190 nan 0.000 0.455 166 E N -0.133 120.038 120.200 -0.049 0.000 2.058 166 E HA -0.209 4.143 4.350 0.002 0.000 0.194 166 E C 1.853 178.254 176.600 -0.331 0.000 0.997 166 E CA 2.103 58.397 56.400 -0.176 0.000 0.801 166 E CB -0.329 29.247 29.700 -0.206 0.000 0.746 166 E HN 0.784 nan 8.360 nan 0.000 0.450 167 W N 0.671 121.843 121.300 -0.213 0.000 2.381 167 W HA -0.122 4.540 4.660 0.002 0.000 0.301 167 W C 2.191 178.306 176.519 -0.675 0.000 1.205 167 W CA 0.195 57.259 57.345 -0.469 0.000 1.285 167 W CB -0.514 28.765 29.460 -0.301 0.000 1.133 167 W HN 0.120 nan 8.180 nan 0.000 0.521 168 L N 1.275 122.426 121.223 -0.120 0.000 1.990 168 L HA -0.230 4.112 4.340 0.002 0.000 0.213 168 L C 2.316 178.974 176.870 -0.354 0.000 1.072 168 L CA 1.972 56.725 54.840 -0.146 0.000 0.755 168 L CB -1.041 40.975 42.059 -0.071 0.000 0.889 168 L HN -0.033 nan 8.230 nan 0.000 0.432 169 R N -0.930 119.358 120.500 -0.352 0.000 2.091 169 R HA -0.207 4.134 4.340 0.002 0.000 0.238 169 R C 2.465 178.588 176.300 -0.295 0.000 1.136 169 R CA 1.791 57.662 56.100 -0.382 0.000 0.959 169 R CB -0.515 29.732 30.300 -0.088 0.000 0.856 169 R HN 0.422 nan 8.270 nan 0.000 0.437 170 R N 0.118 120.422 120.500 -0.327 0.000 2.083 170 R HA -0.194 4.148 4.340 0.002 0.000 0.237 170 R C 1.863 178.058 176.300 -0.174 0.000 1.137 170 R CA 1.711 57.636 56.100 -0.291 0.000 0.951 170 R CB -0.247 29.765 30.300 -0.481 0.000 0.851 170 R HN 0.207 nan 8.270 nan 0.000 0.434 171 Y N 0.930 121.115 120.300 -0.192 0.000 2.200 171 Y HA -0.141 4.410 4.550 0.002 0.000 0.290 171 Y C 2.242 177.775 175.900 -0.612 0.000 1.137 171 Y CA 0.805 58.693 58.100 -0.354 0.000 1.163 171 Y CB -0.748 37.478 38.460 -0.390 0.000 0.988 171 Y HN 0.045 nan 8.280 nan 0.000 0.518 172 L N -0.133 120.828 121.223 -0.438 0.000 2.042 172 L HA -0.252 4.089 4.340 0.002 0.000 0.210 172 L C 2.198 178.910 176.870 -0.264 0.000 1.076 172 L CA 1.709 56.222 54.840 -0.544 0.000 0.749 172 L CB -0.474 40.976 42.059 -1.016 0.000 0.893 172 L HN 0.284 nan 8.230 nan 0.000 0.432 173 E N -0.194 119.940 120.200 -0.111 0.000 2.046 173 E HA -0.158 4.193 4.350 0.002 0.000 0.190 173 E C 1.876 178.452 176.600 -0.039 0.000 0.982 173 E CA 1.196 57.612 56.400 0.026 0.000 0.800 173 E CB -0.188 29.559 29.700 0.079 0.000 0.756 173 E HN 0.549 nan 8.360 nan 0.000 0.449 174 N N 0.152 118.821 118.700 -0.052 0.000 2.166 174 N HA -0.096 4.646 4.740 0.002 0.000 0.186 174 N C 1.445 176.937 175.510 -0.030 0.000 1.019 174 N CA 0.834 53.895 53.050 0.018 0.000 0.856 174 N CB 0.010 38.579 38.487 0.137 0.000 0.993 174 N HN 0.090 nan 8.380 nan 0.000 0.426 175 G N 1.194 109.801 108.800 -0.322 0.000 3.707 175 G HA2 0.005 3.966 3.960 0.002 0.000 0.286 175 G HA3 0.005 3.966 3.960 0.002 0.000 0.286 175 G C 1.059 175.723 174.900 -0.393 0.000 1.112 175 G CA -0.389 44.353 45.100 -0.596 0.000 0.861 175 G HN 0.296 nan 8.290 nan 0.000 0.534 176 K N 0.381 120.668 120.400 -0.188 0.000 2.160 176 K HA -0.128 4.194 4.320 0.002 0.000 0.206 176 K C 1.562 178.133 176.600 -0.048 0.000 1.047 176 K CA 1.495 57.727 56.287 -0.091 0.000 0.930 176 K CB -0.025 32.470 32.500 -0.008 0.000 0.720 176 K HN 0.153 nan 8.250 nan 0.000 0.450 177 E N 0.782 120.964 120.200 -0.030 0.000 2.110 177 E HA -0.091 4.260 4.350 0.002 0.000 0.193 177 E C 1.875 178.472 176.600 -0.006 0.000 0.988 177 E CA 1.806 58.208 56.400 0.003 0.000 0.804 177 E CB -0.277 29.439 29.700 0.026 0.000 0.745 177 E HN 0.394 nan 8.360 nan 0.000 0.458 178 T N 0.141 114.675 114.554 -0.032 0.000 2.755 178 T HA 0.073 4.425 4.350 0.002 0.000 0.251 178 T C 1.821 176.455 174.700 -0.111 0.000 1.044 178 T CA 0.614 62.682 62.100 -0.052 0.000 1.154 178 T CB -0.205 68.696 68.868 0.056 0.000 0.866 178 T HN 0.023 nan 8.240 nan 0.000 0.416 179 L N 0.750 121.880 121.223 -0.155 0.000 2.240 179 L HA 0.069 4.411 4.340 0.002 0.000 0.211 179 L C 2.314 179.228 176.870 0.074 0.000 1.106 179 L CA 1.066 55.853 54.840 -0.088 0.000 0.793 179 L CB -0.346 41.521 42.059 -0.320 0.000 0.927 179 L HN 0.275 nan 8.230 nan 0.000 0.446 180 Q N 0.396 120.223 119.800 0.045 0.000 2.280 180 Q HA 0.063 4.404 4.340 0.002 0.000 0.201 180 Q C 0.292 176.397 176.000 0.175 0.000 0.890 180 Q CA -0.204 55.692 55.803 0.154 0.000 0.947 180 Q CB 0.366 29.181 28.738 0.129 0.000 1.081 180 Q HN 0.439 nan 8.270 nan 0.000 0.502 181 R N 0.829 121.421 120.500 0.154 0.000 2.459 181 R HA 0.317 4.658 4.340 0.002 0.000 0.281 181 R C -0.509 175.955 176.300 0.273 0.000 1.050 181 R CA -0.105 56.092 56.100 0.161 0.000 1.055 181 R CB 0.711 31.067 30.300 0.094 0.000 1.045 181 R HN -0.187 nan 8.270 nan 0.000 0.495 182 T N -0.482 114.222 114.554 0.250 0.000 2.812 182 T HA 0.286 4.637 4.350 0.002 0.000 0.282 182 T C -0.934 173.943 174.700 0.295 0.000 0.990 182 T CA -1.045 61.248 62.100 0.323 0.000 0.960 182 T CB 1.558 70.581 68.868 0.258 0.000 0.948 182 T HN 0.523 nan 8.240 nan 0.000 0.438 183 D N 2.730 123.351 120.400 0.368 0.000 2.427 183 D HA 0.513 5.154 4.640 0.002 0.000 0.226 183 D C 0.368 176.792 176.300 0.206 0.000 1.076 183 D CA -0.209 53.947 54.000 0.260 0.000 0.849 183 D CB 1.373 42.329 40.800 0.261 0.000 1.052 183 D HN 0.913 nan 8.370 nan 0.000 0.515 184 A N 4.250 127.149 122.820 0.132 0.000 2.483 184 A HA 0.358 4.679 4.320 0.002 0.000 0.238 184 A C -2.026 175.542 177.584 -0.026 0.000 1.070 184 A CA -0.779 51.265 52.037 0.011 0.000 0.770 184 A CB -0.162 18.877 19.000 0.064 0.000 1.008 184 A HN 0.316 nan 8.150 nan 0.000 0.497 185 P HA 0.186 nan 4.420 nan 0.000 0.271 185 P C -0.958 176.395 177.300 0.088 0.000 1.218 185 P CA -0.092 63.034 63.100 0.042 0.000 0.780 185 P CB 0.541 32.170 31.700 -0.118 0.000 0.901 186 K N 1.428 121.924 120.400 0.160 0.000 2.262 186 K HA 0.366 4.688 4.320 0.002 0.000 0.282 186 K C 0.483 177.206 176.600 0.206 0.000 1.066 186 K CA -0.288 56.088 56.287 0.149 0.000 0.901 186 K CB 0.478 33.060 32.500 0.137 0.000 1.089 186 K HN 0.493 nan 8.250 nan 0.000 0.476 187 T N 0.628 115.290 114.554 0.180 0.000 2.885 187 T HA 0.585 4.937 4.350 0.002 0.000 0.285 187 T C -0.581 174.295 174.700 0.292 0.000 1.019 187 T CA -0.930 61.292 62.100 0.205 0.000 1.010 187 T CB 1.079 70.007 68.868 0.101 0.000 1.022 187 T HN 0.862 nan 8.240 nan 0.000 0.466 188 H N 0.316 119.511 119.070 0.209 0.000 2.981 188 H HA 0.693 5.251 4.556 0.002 0.000 0.327 188 H C -1.450 174.075 175.328 0.328 0.000 1.342 188 H CA -1.300 54.874 56.048 0.210 0.000 1.123 188 H CB 1.589 31.441 29.762 0.150 0.000 1.851 188 H HN 0.782 nan 8.280 nan 0.000 0.531 189 M N 1.949 121.778 119.600 0.381 0.000 2.528 189 M HA 0.497 4.978 4.480 0.002 0.000 0.321 189 M C -1.066 175.582 176.300 0.580 0.000 1.153 189 M CA -0.543 55.013 55.300 0.428 0.000 0.951 189 M CB 2.267 35.164 32.600 0.494 0.000 1.705 189 M HN 1.012 nan 8.290 nan 0.000 0.451 190 T N -0.462 114.359 114.554 0.445 0.000 2.930 190 T HA 0.540 4.891 4.350 0.002 0.000 0.290 190 T C -1.327 173.340 174.700 -0.055 0.000 1.052 190 T CA -0.651 61.647 62.100 0.330 0.000 1.017 190 T CB 1.563 70.667 68.868 0.394 0.000 1.137 190 T HN 0.846 nan 8.240 nan 0.000 0.511 191 H N 0.250 119.033 119.070 -0.478 0.000 2.689 191 H HA 0.503 5.060 4.556 0.003 0.000 0.346 191 H C -1.110 173.909 175.328 -0.515 0.000 1.037 191 H CA -0.690 54.906 56.048 -0.754 0.000 1.234 191 H CB 1.104 29.914 29.762 -1.586 0.000 1.572 191 H HN 0.721 nan 8.280 nan 0.000 0.524 192 H N 3.059 121.890 119.070 -0.399 0.000 2.667 192 H HA 0.415 4.972 4.556 0.002 0.000 0.353 192 H C -0.838 174.333 175.328 -0.263 0.000 1.072 192 H CA -0.700 55.235 56.048 -0.188 0.000 1.214 192 H CB 1.927 31.593 29.762 -0.160 0.000 1.600 192 H HN 0.763 nan 8.280 nan 0.000 0.527 193 A N 3.228 126.051 122.820 0.005 0.000 2.354 193 A HA 0.251 4.572 4.320 0.002 0.000 0.281 193 A C 1.130 178.697 177.584 -0.027 0.000 1.174 193 A CA -0.398 51.628 52.037 -0.019 0.000 0.828 193 A CB 0.235 19.258 19.000 0.039 0.000 1.099 193 A HN 0.561 nan 8.150 nan 0.000 0.516 194 V N 2.534 122.409 119.914 -0.065 0.000 2.488 194 V HA -0.017 4.104 4.120 0.002 0.000 0.246 194 V C 1.399 177.481 176.094 -0.020 0.000 1.046 194 V CA 2.145 64.415 62.300 -0.050 0.000 1.053 194 V CB -0.928 30.852 31.823 -0.072 0.000 0.679 194 V HN 1.165 nan 8.190 nan 0.000 0.458 195 S N -1.409 114.280 115.700 -0.018 0.000 2.862 195 S HA 0.163 4.634 4.470 0.002 0.000 0.300 195 S C -0.010 174.545 174.600 -0.075 0.000 1.240 195 S CA 0.023 58.213 58.200 -0.018 0.000 1.025 195 S CB 0.703 63.930 63.200 0.044 0.000 1.340 195 S HN 0.126 nan 8.310 nan 0.000 0.544 196 D N 0.530 120.815 120.400 -0.191 0.000 2.269 196 D HA 0.084 4.726 4.640 0.002 0.000 0.208 196 D C 1.356 177.451 176.300 -0.342 0.000 0.963 196 D CA 1.302 55.107 54.000 -0.326 0.000 0.864 196 D CB -0.226 40.262 40.800 -0.519 0.000 0.936 196 D HN 0.565 nan 8.370 nan 0.000 0.505 197 H N -0.205 118.857 119.070 -0.013 0.000 2.582 197 H HA 0.328 4.885 4.556 0.003 0.000 0.269 197 H C 0.248 175.557 175.328 -0.031 0.000 0.962 197 H CA 0.523 56.562 56.048 -0.016 0.000 1.230 197 H CB 0.799 30.551 29.762 -0.018 0.000 1.445 197 H HN 0.203 nan 8.280 nan 0.000 0.528 198 E N -0.068 120.158 120.200 0.044 0.000 2.408 198 E HA 0.700 5.051 4.350 0.002 0.000 0.275 198 E C -1.171 175.366 176.600 -0.104 0.000 0.935 198 E CA -0.901 55.476 56.400 -0.037 0.000 0.775 198 E CB 3.072 32.741 29.700 -0.051 0.000 1.277 198 E HN 0.168 nan 8.360 nan 0.000 0.455 199 A N 0.821 123.519 122.820 -0.204 0.000 2.435 199 A HA 0.686 5.008 4.320 0.002 0.000 0.304 199 A C -0.879 176.434 177.584 -0.451 0.000 1.064 199 A CA -0.651 51.164 52.037 -0.369 0.000 0.727 199 A CB 1.775 20.470 19.000 -0.508 0.000 1.284 199 A HN 0.418 nan 8.150 nan 0.000 0.415 200 T N 2.491 116.760 114.554 -0.475 0.000 2.749 200 T HA 0.527 4.878 4.350 0.002 0.000 0.287 200 T C -0.338 174.057 174.700 -0.509 0.000 0.970 200 T CA -0.025 61.816 62.100 -0.431 0.000 0.980 200 T CB 0.223 68.913 68.868 -0.298 0.000 0.924 200 T HN 0.423 nan 8.240 nan 0.000 0.456 201 L N 3.756 124.672 121.223 -0.511 0.000 2.282 201 L HA 0.596 4.937 4.340 0.002 0.000 0.288 201 L C 0.451 177.252 176.870 -0.115 0.000 1.033 201 L CA -0.747 53.885 54.840 -0.348 0.000 0.807 201 L CB 1.196 43.035 42.059 -0.367 0.000 1.209 201 L HN 0.411 nan 8.230 nan 0.000 0.423 202 R N 2.817 123.343 120.500 0.042 0.000 2.480 202 R HA 0.445 4.786 4.340 0.002 0.000 0.306 202 R C -1.317 175.080 176.300 0.163 0.000 0.958 202 R CA -0.474 55.659 56.100 0.055 0.000 0.861 202 R CB 1.684 31.818 30.300 -0.278 0.000 1.171 202 R HN 0.723 nan 8.270 nan 0.000 0.445 203 c N 6.406 125.122 118.600 0.194 0.000 2.273 203 c HA 0.560 5.131 4.570 0.002 0.000 0.328 203 c C -0.972 173.074 174.090 -0.074 0.000 1.275 203 c CA -0.599 55.757 56.329 0.045 0.000 1.704 203 c CB -0.578 41.814 42.510 -0.197 0.000 2.326 203 c HN 0.894 nan 8.230 nan 0.000 0.517 204 W N 4.185 125.431 121.300 -0.089 0.000 2.551 204 W HA 0.632 5.294 4.660 0.003 0.000 0.330 204 W C -0.079 176.454 176.519 0.024 0.000 1.063 204 W CA -0.396 56.921 57.345 -0.046 0.000 1.222 204 W CB 1.645 30.884 29.460 -0.368 0.000 1.349 204 W HN 0.914 nan 8.180 nan 0.000 0.536 205 A N 4.294 127.362 122.820 0.414 0.000 2.353 205 A HA 0.867 5.189 4.320 0.002 0.000 0.299 205 A C -1.452 176.498 177.584 0.611 0.000 1.089 205 A CA -0.539 51.712 52.037 0.357 0.000 0.736 205 A CB 0.603 19.654 19.000 0.086 0.000 1.195 205 A HN 0.675 nan 8.150 nan 0.000 0.447 206 L N 1.054 122.580 121.223 0.505 0.000 2.309 206 L HA 0.675 5.016 4.340 0.002 0.000 0.261 206 L C 1.005 178.051 176.870 0.293 0.000 1.021 206 L CA -0.805 54.266 54.840 0.386 0.000 0.823 206 L CB 1.983 44.204 42.059 0.269 0.000 1.366 206 L HN 0.899 nan 8.230 nan 0.000 0.423 207 S N 0.989 116.753 115.700 0.106 0.000 3.682 207 S HA -0.207 4.264 4.470 0.002 0.000 0.354 207 S C -0.364 174.321 174.600 0.141 0.000 1.034 207 S CA 0.742 58.981 58.200 0.065 0.000 1.084 207 S CB -1.223 62.029 63.200 0.086 0.000 0.903 207 S HN 0.491 nan 8.310 nan 0.000 0.470 208 F N -0.405 119.627 119.950 0.137 0.000 2.483 208 F HA 0.846 5.374 4.527 0.002 0.000 0.329 208 F C -0.588 175.435 175.800 0.373 0.000 1.064 208 F CA -1.427 56.636 58.000 0.104 0.000 0.986 208 F CB 0.741 39.635 39.000 -0.176 0.000 1.218 208 F HN 0.136 nan 8.300 nan 0.000 0.484 209 Y N 2.599 123.193 120.300 0.490 0.000 2.436 209 Y HA 0.451 5.003 4.550 0.003 0.000 0.327 209 Y C -2.878 173.326 175.900 0.507 0.000 1.138 209 Y CA -2.255 56.142 58.100 0.496 0.000 1.042 209 Y CB 2.303 40.960 38.460 0.328 0.000 1.302 209 Y HN 0.523 nan 8.280 nan 0.000 0.439 210 P HA 0.165 nan 4.420 nan 0.000 0.275 210 P C -0.091 177.115 177.300 -0.156 0.000 1.270 210 P CA 0.478 63.116 63.100 -0.770 0.000 0.791 210 P CB 0.846 32.188 31.700 -0.596 0.000 1.089 211 A N -0.945 121.576 122.820 -0.499 0.000 2.014 211 A HA -0.091 4.230 4.320 0.002 0.000 0.218 211 A C 1.111 178.651 177.584 -0.073 0.000 1.163 211 A CA 0.918 52.643 52.037 -0.519 0.000 0.652 211 A CB -1.057 17.135 19.000 -1.346 0.000 0.808 211 A HN 0.584 nan 8.150 nan 0.000 0.449 212 E N 0.041 120.138 120.200 -0.172 0.000 2.480 212 E HA 0.385 4.736 4.350 0.002 0.000 0.258 212 E C -0.542 175.988 176.600 -0.117 0.000 0.984 212 E CA 0.471 56.779 56.400 -0.154 0.000 0.930 212 E CB -0.007 29.570 29.700 -0.204 0.000 0.936 212 E HN 0.417 nan 8.360 nan 0.000 0.466 213 I N 2.851 123.359 120.570 -0.103 0.000 2.882 213 I HA 0.315 4.486 4.170 0.002 0.000 0.298 213 I C -1.451 174.592 176.117 -0.124 0.000 1.462 213 I CA -0.306 60.913 61.300 -0.135 0.000 1.000 213 I CB 2.199 39.989 38.000 -0.350 0.000 1.340 213 I HN 0.477 nan 8.210 nan 0.000 0.462 214 T N 6.763 121.247 114.554 -0.117 0.000 2.841 214 T HA 0.592 4.944 4.350 0.002 0.000 0.285 214 T C -0.909 173.729 174.700 -0.103 0.000 0.991 214 T CA -0.419 61.625 62.100 -0.094 0.000 0.966 214 T CB 1.292 70.118 68.868 -0.071 0.000 0.962 214 T HN 0.293 nan 8.240 nan 0.000 0.438 215 L N 3.999 125.159 121.223 -0.104 0.000 2.325 215 L HA 0.664 5.005 4.340 0.002 0.000 0.281 215 L C 0.389 177.189 176.870 -0.115 0.000 1.004 215 L CA -0.806 53.953 54.840 -0.134 0.000 0.823 215 L CB 1.679 43.650 42.059 -0.147 0.000 1.236 215 L HN 0.746 nan 8.230 nan 0.000 0.415 216 T N -2.314 112.166 114.554 -0.123 0.000 2.916 216 T HA 0.592 4.943 4.350 0.002 0.000 0.292 216 T C -1.089 173.547 174.700 -0.107 0.000 1.055 216 T CA -0.746 61.323 62.100 -0.052 0.000 1.009 216 T CB 1.579 70.442 68.868 -0.008 0.000 1.118 216 T HN 0.335 nan 8.240 nan 0.000 0.497 217 W N 0.773 122.151 121.300 0.129 0.000 2.551 217 W HA 0.598 5.260 4.660 0.002 0.000 0.330 217 W C 0.267 176.886 176.519 0.165 0.000 1.063 217 W CA -0.586 56.874 57.345 0.191 0.000 1.222 217 W CB 1.672 31.235 29.460 0.171 0.000 1.349 217 W HN 0.631 nan 8.180 nan 0.000 0.536 218 Q N 2.150 122.255 119.800 0.509 0.000 2.387 218 Q HA 0.545 4.887 4.340 0.002 0.000 0.273 218 Q C -0.847 175.295 176.000 0.237 0.000 1.089 218 Q CA -1.330 54.638 55.803 0.275 0.000 0.824 218 Q CB 3.052 31.878 28.738 0.146 0.000 1.367 218 Q HN 0.372 nan 8.270 nan 0.000 0.443 219 R N 1.621 122.138 120.500 0.028 0.000 2.476 219 R HA 0.156 4.498 4.340 0.002 0.000 0.305 219 R C -1.145 175.078 176.300 -0.129 0.000 0.965 219 R CA -0.184 55.775 56.100 -0.234 0.000 0.867 219 R CB 0.724 30.750 30.300 -0.456 0.000 1.176 219 R HN 0.677 nan 8.270 nan 0.000 0.447 220 D N 3.533 123.871 120.400 -0.104 0.000 2.708 220 D HA -0.179 4.463 4.640 0.002 0.000 0.236 220 D C 0.677 176.972 176.300 -0.008 0.000 1.146 220 D CA 1.753 55.727 54.000 -0.043 0.000 0.662 220 D CB -1.115 39.650 40.800 -0.058 0.000 1.059 220 D HN 1.088 nan 8.370 nan 0.000 0.428 221 G N -0.273 108.542 108.800 0.025 0.000 2.166 221 G HA2 -0.356 3.605 3.960 0.002 0.000 0.260 221 G HA3 -0.356 3.605 3.960 0.002 0.000 0.260 221 G C 0.057 174.949 174.900 -0.014 0.000 0.986 221 G CA 0.891 46.004 45.100 0.022 0.000 0.683 221 G HN 0.533 nan 8.290 nan 0.000 0.527 222 E N 0.579 120.772 120.200 -0.012 0.000 2.212 222 E HA 0.339 4.690 4.350 0.002 0.000 0.268 222 E C -0.472 176.127 176.600 -0.001 0.000 0.902 222 E CA -0.936 55.454 56.400 -0.017 0.000 0.779 222 E CB 1.169 30.859 29.700 -0.016 0.000 1.172 222 E HN 0.280 nan 8.360 nan 0.000 0.409 223 D N 2.138 122.534 120.400 -0.007 0.000 2.423 223 D HA -0.023 4.618 4.640 0.002 0.000 0.238 223 D C -0.235 176.101 176.300 0.059 0.000 1.142 223 D CA 0.751 54.764 54.000 0.021 0.000 0.884 223 D CB 1.037 41.837 40.800 -0.000 0.000 1.199 223 D HN 0.220 nan 8.370 nan 0.000 0.438 224 Q N 0.642 120.514 119.800 0.120 0.000 2.294 224 Q HA 0.272 4.614 4.340 0.002 0.000 0.264 224 Q C -0.665 175.428 176.000 0.155 0.000 0.992 224 Q CA -0.410 55.479 55.803 0.143 0.000 0.747 224 Q CB 1.544 30.409 28.738 0.212 0.000 1.262 224 Q HN 0.276 nan 8.270 nan 0.000 0.452 225 T N 1.712 116.324 114.554 0.098 0.000 2.987 225 T HA 0.131 4.482 4.350 0.002 0.000 0.248 225 T C 0.119 174.851 174.700 0.052 0.000 0.997 225 T CA -0.075 62.074 62.100 0.081 0.000 1.013 225 T CB 0.207 69.107 68.868 0.054 0.000 1.077 225 T HN 0.595 nan 8.240 nan 0.000 0.483 226 Q N 1.992 121.817 119.800 0.042 0.000 2.315 226 Q HA -0.019 4.322 4.340 0.002 0.000 0.289 226 Q C -0.451 175.552 176.000 0.005 0.000 1.044 226 Q CA 0.541 56.357 55.803 0.021 0.000 0.920 226 Q CB 0.155 28.907 28.738 0.022 0.000 1.214 226 Q HN 0.233 nan 8.270 nan 0.000 0.392 227 D N 1.581 121.971 120.400 -0.017 0.000 2.981 227 D HA -0.142 4.499 4.640 0.002 0.000 0.223 227 D C -0.598 175.649 176.300 -0.088 0.000 1.151 227 D CA 1.464 55.431 54.000 -0.055 0.000 0.827 227 D CB -1.561 39.196 40.800 -0.072 0.000 1.101 227 D HN 0.709 nan 8.370 nan 0.000 0.426 228 T N -2.436 112.094 114.554 -0.040 0.000 2.940 228 T HA 0.671 5.022 4.350 0.002 0.000 0.288 228 T C -0.277 174.439 174.700 0.026 0.000 1.033 228 T CA -0.798 61.289 62.100 -0.022 0.000 1.033 228 T CB 3.437 72.350 68.868 0.074 0.000 1.079 228 T HN 0.151 nan 8.240 nan 0.000 0.496 229 E N 0.617 120.865 120.200 0.081 0.000 2.292 229 E HA 0.575 4.927 4.350 0.002 0.000 0.272 229 E C -2.123 174.510 176.600 0.054 0.000 0.881 229 E CA -1.027 55.419 56.400 0.076 0.000 0.754 229 E CB 2.085 31.869 29.700 0.140 0.000 1.201 229 E HN 0.590 nan 8.360 nan 0.000 0.425 230 L N 5.516 126.676 121.223 -0.105 0.000 2.406 230 L HA 0.428 4.770 4.340 0.002 0.000 0.272 230 L C -1.139 175.491 176.870 -0.401 0.000 0.980 230 L CA -0.727 53.983 54.840 -0.216 0.000 0.831 230 L CB 1.634 43.636 42.059 -0.094 0.000 1.253 230 L HN 0.435 nan 8.230 nan 0.000 0.406 231 V N 1.214 120.692 119.914 -0.727 0.000 2.904 231 V HA 0.542 4.663 4.120 0.002 0.000 0.305 231 V C 0.347 176.222 176.094 -0.366 0.000 1.067 231 V CA -0.760 61.147 62.300 -0.654 0.000 1.044 231 V CB 1.015 32.215 31.823 -1.038 0.000 1.050 231 V HN 0.828 nan 8.190 nan 0.000 0.475 232 E N 1.315 121.372 120.200 -0.238 0.000 2.413 232 E HA 0.140 4.492 4.350 0.002 0.000 0.263 232 E C 0.107 176.652 176.600 -0.092 0.000 1.015 232 E CA 0.029 56.348 56.400 -0.134 0.000 0.916 232 E CB 0.480 30.126 29.700 -0.090 0.000 0.947 232 E HN 0.852 nan 8.360 nan 0.000 0.440 233 T N 3.882 118.422 114.554 -0.023 0.000 2.933 233 T HA 0.035 4.386 4.350 0.002 0.000 0.306 233 T C 0.289 175.058 174.700 0.115 0.000 1.045 233 T CA 0.378 62.533 62.100 0.092 0.000 1.143 233 T CB 0.111 69.043 68.868 0.106 0.000 1.003 233 T HN 0.438 nan 8.240 nan 0.000 0.540 234 R N 2.700 123.314 120.500 0.189 0.000 2.744 234 R HA 0.593 4.934 4.340 0.002 0.000 0.279 234 R C -3.283 173.133 176.300 0.193 0.000 0.977 234 R CA -2.481 53.720 56.100 0.168 0.000 0.906 234 R CB 1.468 31.827 30.300 0.099 0.000 1.197 234 R HN 0.279 nan 8.270 nan 0.000 0.463 235 P HA 0.098 nan 4.420 nan 0.000 0.280 235 P C -0.116 177.076 177.300 -0.179 0.000 1.244 235 P CA -0.203 62.768 63.100 -0.214 0.000 0.784 235 P CB 1.769 33.394 31.700 -0.125 0.000 0.913 236 A N 3.180 125.834 122.820 -0.277 0.000 1.970 236 A HA 0.294 4.615 4.320 0.002 0.000 0.216 236 A C 1.653 179.162 177.584 -0.126 0.000 1.170 236 A CA 1.520 53.468 52.037 -0.149 0.000 0.645 236 A CB -1.208 17.701 19.000 -0.151 0.000 0.816 236 A HN 0.687 nan 8.150 nan 0.000 0.447 237 G N -0.231 108.465 108.800 -0.174 0.000 2.184 237 G HA2 -0.218 3.744 3.960 0.002 0.000 0.206 237 G HA3 -0.218 3.744 3.960 0.002 0.000 0.206 237 G C 0.295 175.129 174.900 -0.110 0.000 0.995 237 G CA 0.755 45.783 45.100 -0.120 0.000 0.651 237 G HN 0.790 nan 8.290 nan 0.000 0.511 238 D N 0.012 120.337 120.400 -0.126 0.000 2.402 238 D HA 0.437 5.078 4.640 0.002 0.000 0.216 238 D C 1.670 177.904 176.300 -0.110 0.000 1.128 238 D CA 0.475 54.416 54.000 -0.098 0.000 0.833 238 D CB -0.264 40.491 40.800 -0.075 0.000 0.971 238 D HN 1.537 nan 8.370 nan 0.000 0.503 239 G N 0.081 108.785 108.800 -0.159 0.000 2.194 239 G HA2 -0.254 3.707 3.960 0.002 0.000 0.236 239 G HA3 -0.254 3.707 3.960 0.002 0.000 0.236 239 G C 0.507 175.309 174.900 -0.163 0.000 0.987 239 G CA 0.444 45.462 45.100 -0.136 0.000 0.635 239 G HN 0.818 nan 8.290 nan 0.000 0.520 240 T N -1.597 112.797 114.554 -0.267 0.000 2.937 240 T HA 0.823 5.174 4.350 0.002 0.000 0.283 240 T C -0.228 174.036 174.700 -0.727 0.000 1.012 240 T CA -0.824 61.130 62.100 -0.244 0.000 0.997 240 T CB 2.273 71.084 68.868 -0.095 0.000 1.136 240 T HN 0.404 nan 8.240 nan 0.000 0.551 241 F N -0.291 119.394 119.950 -0.441 0.000 2.611 241 F HA 0.632 5.160 4.527 0.002 0.000 0.324 241 F C 0.338 175.550 175.800 -0.980 0.000 1.061 241 F CA -0.955 56.636 58.000 -0.682 0.000 0.954 241 F CB 2.414 40.969 39.000 -0.741 0.000 1.301 241 F HN 0.566 nan 8.300 nan 0.000 0.482 242 Q N 1.120 120.786 119.800 -0.222 0.000 2.421 242 Q HA 0.629 4.970 4.340 0.002 0.000 0.280 242 Q C -1.462 174.783 176.000 0.407 0.000 1.085 242 Q CA -1.288 54.632 55.803 0.195 0.000 0.807 242 Q CB 3.821 32.711 28.738 0.254 0.000 1.405 242 Q HN 0.526 nan 8.270 nan 0.000 0.419 243 K N 1.390 122.098 120.400 0.514 0.000 2.587 243 K HA 0.494 4.815 4.320 0.002 0.000 0.276 243 K C -1.965 174.723 176.600 0.147 0.000 0.956 243 K CA -0.618 55.806 56.287 0.228 0.000 0.857 243 K CB 1.956 34.587 32.500 0.219 0.000 1.431 243 K HN 0.742 nan 8.250 nan 0.000 0.420 244 W N 0.840 122.018 121.300 -0.202 0.000 3.031 244 W HA 0.832 5.493 4.660 0.002 0.000 0.337 244 W C -1.878 174.492 176.519 -0.249 0.000 1.187 244 W CA -1.086 55.994 57.345 -0.441 0.000 1.166 244 W CB 1.329 30.096 29.460 -1.155 0.000 1.437 244 W HN 0.679 nan 8.180 nan 0.000 0.551 245 A N 1.239 124.231 122.820 0.287 0.000 2.422 245 A HA 0.882 5.203 4.320 0.002 0.000 0.302 245 A C -1.404 176.585 177.584 0.675 0.000 1.041 245 A CA -0.522 51.750 52.037 0.393 0.000 0.708 245 A CB 1.396 20.530 19.000 0.225 0.000 1.257 245 A HN 1.292 nan 8.150 nan 0.000 0.414 246 A N 0.673 123.847 122.820 0.589 0.000 2.413 246 A HA 0.874 5.195 4.320 0.002 0.000 0.307 246 A C -1.100 176.387 177.584 -0.162 0.000 1.087 246 A CA -0.629 51.544 52.037 0.227 0.000 0.750 246 A CB 1.716 20.759 19.000 0.073 0.000 1.296 246 A HN 2.120 nan 8.150 nan 0.000 0.423 247 V N 1.973 121.504 119.914 -0.637 0.000 2.760 247 V HA 0.662 4.783 4.120 0.002 0.000 0.309 247 V C -0.844 174.874 176.094 -0.627 0.000 1.077 247 V CA -0.453 61.391 62.300 -0.760 0.000 0.910 247 V CB 2.115 33.172 31.823 -1.276 0.000 1.008 247 V HN 1.479 nan 8.190 nan 0.000 0.424 248 V N 5.969 125.623 119.914 -0.434 0.000 2.407 248 V HA 0.883 5.004 4.120 0.002 0.000 0.278 248 V C -0.148 175.707 176.094 -0.398 0.000 1.037 248 V CA -0.136 61.942 62.300 -0.370 0.000 0.900 248 V CB 1.017 32.704 31.823 -0.225 0.000 0.983 248 V HN 1.354 nan 8.190 nan 0.000 0.459 249 V N 2.335 121.985 119.914 -0.440 0.000 2.914 249 V HA 0.820 4.941 4.120 0.002 0.000 0.314 249 V C -2.867 173.117 176.094 -0.183 0.000 1.084 249 V CA -2.746 59.294 62.300 -0.433 0.000 0.963 249 V CB 1.876 33.191 31.823 -0.846 0.000 1.025 249 V HN 0.734 nan 8.190 nan 0.000 0.432 250 P HA 0.279 nan 4.420 nan 0.000 0.271 250 P C -0.129 177.182 177.300 0.018 0.000 1.216 250 P CA 0.218 63.324 63.100 0.009 0.000 0.771 250 P CB 0.577 32.310 31.700 0.056 0.000 0.864 251 S N 2.248 117.960 115.700 0.020 0.000 2.593 251 S HA 0.244 4.716 4.470 0.002 0.000 0.300 251 S C 1.645 176.282 174.600 0.061 0.000 1.267 251 S CA 1.177 59.398 58.200 0.036 0.000 1.065 251 S CB -0.703 62.509 63.200 0.021 0.000 0.807 251 S HN 0.941 nan 8.310 nan 0.000 0.499 252 G N 2.576 111.425 108.800 0.082 0.000 2.199 252 G HA2 -0.259 3.703 3.960 0.002 0.000 0.254 252 G HA3 -0.259 3.703 3.960 0.002 0.000 0.254 252 G C 0.348 175.317 174.900 0.115 0.000 0.982 252 G CA 0.367 45.521 45.100 0.090 0.000 0.632 252 G HN 0.687 nan 8.290 nan 0.000 0.529 253 Q N -0.464 119.420 119.800 0.141 0.000 2.171 253 Q HA 0.303 4.644 4.340 0.002 0.000 0.218 253 Q C 1.588 177.776 176.000 0.314 0.000 0.822 253 Q CA 0.231 56.154 55.803 0.201 0.000 0.987 253 Q CB 0.412 29.281 28.738 0.219 0.000 1.144 253 Q HN 0.491 nan 8.270 nan 0.000 0.494 254 E N 1.280 121.629 120.200 0.249 0.000 2.169 254 E HA -0.237 4.114 4.350 0.002 0.000 0.202 254 E C 1.720 178.563 176.600 0.405 0.000 1.016 254 E CA 1.265 57.838 56.400 0.287 0.000 0.817 254 E CB 0.048 29.922 29.700 0.289 0.000 0.736 254 E HN 0.219 nan 8.360 nan 0.000 0.462 255 Q N -0.093 119.894 119.800 0.313 0.000 2.364 255 Q HA -0.021 4.320 4.340 0.002 0.000 0.207 255 Q C 1.751 177.878 176.000 0.210 0.000 0.970 255 Q CA 0.682 56.637 55.803 0.254 0.000 0.888 255 Q CB 0.035 28.876 28.738 0.172 0.000 0.951 255 Q HN 0.307 nan 8.270 nan 0.000 0.469 256 R N -0.414 120.197 120.500 0.185 0.000 2.189 256 R HA -0.036 4.305 4.340 0.002 0.000 0.223 256 R C 0.082 176.355 176.300 -0.044 0.000 1.092 256 R CA 0.467 56.559 56.100 -0.014 0.000 0.989 256 R CB 0.052 30.216 30.300 -0.227 0.000 0.876 256 R HN 0.233 nan 8.270 nan 0.000 0.457 257 Y N 0.379 120.790 120.300 0.186 0.000 2.360 257 Y HA 0.222 4.773 4.550 0.002 0.000 0.337 257 Y C 0.551 176.687 175.900 0.392 0.000 1.039 257 Y CA -0.673 57.595 58.100 0.280 0.000 1.109 257 Y CB 1.874 40.447 38.460 0.188 0.000 1.201 257 Y HN -0.127 nan 8.280 nan 0.000 0.458 258 T N -0.833 114.066 114.554 0.575 0.000 2.912 258 T HA 0.455 4.807 4.350 0.002 0.000 0.299 258 T C -1.049 173.709 174.700 0.096 0.000 1.052 258 T CA -0.853 61.422 62.100 0.291 0.000 0.996 258 T CB 1.057 69.997 68.868 0.120 0.000 1.070 258 T HN 0.792 nan 8.240 nan 0.000 0.465 259 c N 4.091 122.452 118.600 -0.398 0.000 2.341 259 c HA 0.629 5.200 4.570 0.002 0.000 0.338 259 c C -0.402 173.320 174.090 -0.613 0.000 1.257 259 c CA -0.302 55.555 56.329 -0.786 0.000 1.883 259 c CB -0.684 41.184 42.510 -1.070 0.000 2.334 259 c HN 1.000 nan 8.230 nan 0.000 0.524 260 H N 4.191 123.080 119.070 -0.303 0.000 2.547 260 H HA 0.506 5.064 4.556 0.002 0.000 0.342 260 H C -0.926 174.302 175.328 -0.166 0.000 1.048 260 H CA -0.349 55.600 56.048 -0.165 0.000 1.204 260 H CB 1.865 31.564 29.762 -0.105 0.000 1.493 260 H HN 0.513 nan 8.280 nan 0.000 0.511 261 V N 4.120 124.004 119.914 -0.050 0.000 2.409 261 V HA 0.210 4.331 4.120 0.002 0.000 0.291 261 V C -0.198 175.875 176.094 -0.035 0.000 1.020 261 V CA -0.750 61.505 62.300 -0.076 0.000 0.848 261 V CB 1.790 33.555 31.823 -0.097 0.000 0.990 261 V HN 0.715 nan 8.190 nan 0.000 0.430 262 Q N 4.131 123.905 119.800 -0.042 0.000 2.322 262 Q HA 0.605 4.947 4.340 0.002 0.000 0.265 262 Q C -0.981 175.019 176.000 0.001 0.000 0.985 262 Q CA -0.499 55.292 55.803 -0.021 0.000 0.849 262 Q CB 2.286 31.003 28.738 -0.035 0.000 1.274 262 Q HN 0.810 nan 8.270 nan 0.000 0.449 263 H N 1.084 120.098 119.070 -0.093 0.000 3.079 263 H HA 0.020 4.577 4.556 0.002 0.000 0.356 263 H C -0.119 175.184 175.328 -0.042 0.000 1.221 263 H CA -0.183 55.807 56.048 -0.097 0.000 1.185 263 H CB 1.785 31.467 29.762 -0.133 0.000 1.882 263 H HN 0.896 nan 8.280 nan 0.000 0.543 264 E N 1.731 121.716 120.200 -0.359 0.000 2.338 264 E HA -0.036 4.315 4.350 0.002 0.000 0.197 264 E C 1.279 177.926 176.600 0.079 0.000 1.007 264 E CA 1.131 57.455 56.400 -0.128 0.000 0.849 264 E CB -0.102 29.488 29.700 -0.184 0.000 0.774 264 E HN 0.639 nan 8.360 nan 0.000 0.506 265 G N 1.008 110.019 108.800 0.353 0.000 2.744 265 G HA2 0.033 3.994 3.960 0.002 0.000 0.211 265 G HA3 0.033 3.994 3.960 0.002 0.000 0.211 265 G C 0.485 175.494 174.900 0.182 0.000 1.143 265 G CA -0.049 45.236 45.100 0.309 0.000 0.788 265 G HN 0.133 nan 8.290 nan 0.000 0.534 266 L N 1.462 122.779 121.223 0.157 0.000 2.294 266 L HA 0.294 4.636 4.340 0.002 0.000 0.283 266 L C -1.137 175.768 176.870 0.057 0.000 1.015 266 L CA -1.885 53.007 54.840 0.087 0.000 0.831 266 L CB 2.230 44.331 42.059 0.071 0.000 1.217 266 L HN -0.093 nan 8.230 nan 0.000 0.420 267 P HA -0.125 nan 4.420 nan 0.000 0.218 267 P C -0.194 177.122 177.300 0.025 0.000 1.148 267 P CA 1.295 64.415 63.100 0.033 0.000 0.822 267 P CB 0.314 32.033 31.700 0.031 0.000 0.784 268 K N -0.321 120.095 120.400 0.026 0.000 2.371 268 K HA 0.496 4.817 4.320 0.002 0.000 0.251 268 K C -2.780 173.834 176.600 0.024 0.000 0.934 268 K CA -2.571 53.729 56.287 0.022 0.000 0.798 268 K CB 1.453 33.966 32.500 0.021 0.000 1.204 268 K HN -0.197 nan 8.250 nan 0.000 0.427 269 P HA 0.043 nan 4.420 nan 0.000 0.268 269 P C -0.717 176.595 177.300 0.020 0.000 1.208 269 P CA -0.047 63.068 63.100 0.026 0.000 0.777 269 P CB 0.471 32.196 31.700 0.042 0.000 0.875 270 L N 1.614 122.836 121.223 -0.002 0.000 2.325 270 L HA 0.400 4.741 4.340 0.002 0.000 0.279 270 L C 0.475 177.291 176.870 -0.090 0.000 1.054 270 L CA -0.205 54.617 54.840 -0.031 0.000 0.804 270 L CB 1.133 43.170 42.059 -0.037 0.000 1.200 270 L HN 0.277 nan 8.230 nan 0.000 0.436 271 T N 3.767 118.249 114.554 -0.121 0.000 2.786 271 T HA 0.616 4.967 4.350 0.002 0.000 0.283 271 T C -0.447 174.139 174.700 -0.190 0.000 0.992 271 T CA -0.419 61.510 62.100 -0.284 0.000 0.954 271 T CB 1.210 69.954 68.868 -0.207 0.000 0.934 271 T HN 0.140 nan 8.240 nan 0.000 0.440 272 L N 3.044 124.129 121.223 -0.229 0.000 2.334 272 L HA 0.688 5.029 4.340 0.002 0.000 0.276 272 L C 0.259 177.127 176.870 -0.003 0.000 1.014 272 L CA -0.569 54.221 54.840 -0.083 0.000 0.815 272 L CB 1.724 43.748 42.059 -0.057 0.000 1.268 272 L HN 0.409 nan 8.230 nan 0.000 0.428 273 R N 1.313 121.869 120.500 0.092 0.000 2.795 273 R HA 0.260 4.601 4.340 0.002 0.000 0.275 273 R C -1.359 175.112 176.300 0.285 0.000 0.981 273 R CA -0.768 55.453 56.100 0.201 0.000 0.917 273 R CB 1.688 32.075 30.300 0.144 0.000 1.202 273 R HN 0.757 nan 8.270 nan 0.000 0.469 274 W N 4.741 126.150 121.300 0.181 0.000 2.655 274 W HA 0.051 4.713 4.660 0.003 0.000 0.333 274 W C -1.093 175.490 176.519 0.107 0.000 1.382 274 W CA 0.431 57.874 57.345 0.164 0.000 1.398 274 W CB 0.457 30.038 29.460 0.202 0.000 1.481 274 W HN 0.553 nan 8.180 nan 0.000 0.526 275 E N 7.294 127.240 120.200 -0.423 0.000 2.795 275 E HA 0.160 4.511 4.350 0.002 0.000 0.226 275 E C -1.549 174.646 176.600 -0.676 0.000 1.088 275 E CA -1.357 54.788 56.400 -0.425 0.000 0.812 275 E CB 0.968 30.559 29.700 -0.182 0.000 1.328 275 E HN 0.360 nan 8.360 nan 0.000 0.410 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.607 63.100 -0.822 0.000 0.800 276 P CB 0.000 31.309 31.700 -0.652 0.000 0.726