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 2nx5_1_K DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.696 174.900 -0.340 0.000 0.946 1 G CA 0.000 45.004 45.100 -0.161 0.000 0.502 2 S N 0.726 116.243 115.700 -0.306 0.000 2.565 2 S HA 0.628 5.098 4.470 0.001 0.000 0.276 2 S C -0.231 174.088 174.600 -0.469 0.000 1.326 2 S CA -0.166 57.872 58.200 -0.270 0.000 1.045 2 S CB 0.742 63.873 63.200 -0.115 0.000 0.918 2 S HN 0.660 nan 8.310 nan 0.000 0.505 3 H N -0.140 118.956 119.070 0.044 0.000 2.894 3 H HA 0.730 5.287 4.556 0.001 0.000 0.368 3 H C -0.598 174.772 175.328 0.069 0.000 1.181 3 H CA -0.795 55.288 56.048 0.059 0.000 1.146 3 H CB 1.838 31.629 29.762 0.049 0.000 1.839 3 H HN 0.677 nan 8.280 nan 0.000 0.557 4 S N 0.958 116.796 115.700 0.230 0.000 2.537 4 S HA 0.444 4.914 4.470 0.001 0.000 0.270 4 S C -1.034 173.683 174.600 0.195 0.000 1.142 4 S CA -1.004 57.299 58.200 0.172 0.000 0.870 4 S CB 1.781 65.047 63.200 0.109 0.000 1.112 4 S HN 0.601 nan 8.310 nan 0.000 0.466 5 M N 2.506 122.221 119.600 0.191 0.000 2.364 5 M HA 0.615 5.096 4.480 0.001 0.000 0.334 5 M C -1.253 175.140 176.300 0.154 0.000 1.107 5 M CA -0.356 55.078 55.300 0.224 0.000 0.988 5 M CB 1.185 33.957 32.600 0.287 0.000 1.673 5 M HN 0.723 nan 8.290 nan 0.000 0.441 6 R N 3.437 123.996 120.500 0.099 0.000 2.725 6 R HA 0.468 4.809 4.340 0.001 0.000 0.277 6 R C -2.077 174.027 176.300 -0.326 0.000 0.987 6 R CA -0.588 55.432 56.100 -0.133 0.000 0.901 6 R CB 2.103 32.322 30.300 -0.135 0.000 1.207 6 R HN 0.732 nan 8.270 nan 0.000 0.463 7 Y N 0.889 120.816 120.300 -0.621 0.000 2.446 7 Y HA 0.507 5.058 4.550 0.001 0.000 0.345 7 Y C -0.464 174.919 175.900 -0.862 0.000 0.984 7 Y CA -0.599 57.145 58.100 -0.594 0.000 1.058 7 Y CB 1.850 39.839 38.460 -0.785 0.000 1.220 7 Y HN 0.373 nan 8.280 nan 0.000 0.455 8 F N 2.750 122.658 119.950 -0.069 0.000 2.493 8 F HA 0.478 5.005 4.527 0.001 0.000 0.329 8 F C -1.158 174.693 175.800 0.085 0.000 1.126 8 F CA -1.147 56.817 58.000 -0.060 0.000 0.937 8 F CB 1.093 40.097 39.000 0.005 0.000 1.146 8 F HN 0.268 nan 8.300 nan 0.000 0.442 9 Y N 0.817 121.170 120.300 0.089 0.000 2.429 9 Y HA 0.657 5.207 4.550 0.001 0.000 0.342 9 Y C 0.004 175.813 175.900 -0.151 0.000 1.004 9 Y CA -1.976 56.022 58.100 -0.171 0.000 1.075 9 Y CB 2.197 40.559 38.460 -0.164 0.000 1.214 9 Y HN 0.389 nan 8.280 nan 0.000 0.455 10 T N 2.154 116.591 114.554 -0.195 0.000 2.937 10 T HA 0.711 5.061 4.350 0.001 0.000 0.297 10 T C -0.877 173.702 174.700 -0.202 0.000 0.991 10 T CA -0.717 61.317 62.100 -0.110 0.000 0.990 10 T CB 1.169 69.995 68.868 -0.069 0.000 0.991 10 T HN 0.678 nan 8.240 nan 0.000 0.440 11 A N 4.250 127.078 122.820 0.014 0.000 2.293 11 A HA 0.761 5.081 4.320 0.001 0.000 0.312 11 A C -0.341 177.321 177.584 0.131 0.000 1.309 11 A CA -0.688 51.427 52.037 0.131 0.000 0.839 11 A CB 0.245 19.460 19.000 0.359 0.000 1.155 11 A HN 0.829 nan 8.150 nan 0.000 0.501 12 M N 3.071 122.723 119.600 0.085 0.000 2.066 12 M HA 0.271 4.751 4.480 0.001 0.000 0.340 12 M C 0.570 176.919 176.300 0.080 0.000 1.053 12 M CA -0.187 55.153 55.300 0.066 0.000 0.983 12 M CB 1.659 34.273 32.600 0.023 0.000 1.520 12 M HN 0.747 nan 8.290 nan 0.000 0.428 13 S N 4.151 119.910 115.700 0.100 0.000 2.548 13 S HA 0.520 4.991 4.470 0.001 0.000 0.277 13 S C -0.046 174.593 174.600 0.066 0.000 1.315 13 S CA -0.763 57.496 58.200 0.098 0.000 1.050 13 S CB 0.534 63.816 63.200 0.137 0.000 0.918 13 S HN 0.832 nan 8.310 nan 0.000 0.497 14 R N 0.813 121.344 120.500 0.053 0.000 2.687 14 R HA 0.382 4.723 4.340 0.001 0.000 0.264 14 R C -3.374 172.945 176.300 0.031 0.000 1.715 14 R CA -1.692 54.427 56.100 0.032 0.000 1.633 14 R CB 0.020 30.331 30.300 0.019 0.000 1.353 14 R HN 0.351 nan 8.270 nan 0.000 0.653 15 P HA 0.052 nan 4.420 nan 0.000 0.265 15 P C 0.916 178.230 177.300 0.022 0.000 1.193 15 P CA 1.345 64.466 63.100 0.035 0.000 0.765 15 P CB 0.921 32.648 31.700 0.045 0.000 0.823 16 G N 2.804 111.615 108.800 0.019 0.000 2.184 16 G HA2 -0.306 3.654 3.960 0.001 0.000 0.264 16 G HA3 -0.306 3.654 3.960 0.001 0.000 0.264 16 G C 0.766 175.672 174.900 0.010 0.000 0.975 16 G CA -0.170 44.938 45.100 0.013 0.000 0.642 16 G HN 0.582 nan 8.290 nan 0.000 0.536 17 R N 0.049 120.557 120.500 0.012 0.000 2.629 17 R HA 0.465 4.806 4.340 0.001 0.000 0.386 17 R C 1.276 177.584 176.300 0.012 0.000 1.071 17 R CA 0.607 56.712 56.100 0.009 0.000 1.104 17 R CB 0.572 30.875 30.300 0.006 0.000 1.370 17 R HN 1.397 nan 8.270 nan 0.000 0.574 18 G N 1.339 110.149 108.800 0.015 0.000 2.484 18 G HA2 -0.220 3.741 3.960 0.001 0.000 0.225 18 G HA3 -0.220 3.741 3.960 0.001 0.000 0.225 18 G C -0.770 174.145 174.900 0.025 0.000 1.250 18 G CA -0.725 44.385 45.100 0.017 0.000 0.926 18 G HN 0.152 nan 8.290 nan 0.000 0.581 19 E N 1.651 121.868 120.200 0.028 0.000 2.343 19 E HA 0.446 4.797 4.350 0.001 0.000 0.269 19 E C -2.139 174.492 176.600 0.053 0.000 1.047 19 E CA -1.409 55.014 56.400 0.039 0.000 0.874 19 E CB 0.742 30.465 29.700 0.039 0.000 1.033 19 E HN 0.237 nan 8.360 nan 0.000 0.409 20 P HA 0.006 nan 4.420 nan 0.000 0.264 20 P C -0.217 177.150 177.300 0.113 0.000 1.193 20 P CA 0.290 63.445 63.100 0.092 0.000 0.763 20 P CB 0.369 32.137 31.700 0.114 0.000 0.810 21 R N 4.085 124.644 120.500 0.098 0.000 2.234 21 R HA 0.346 4.687 4.340 0.001 0.000 0.324 21 R C -1.150 175.232 176.300 0.137 0.000 1.054 21 R CA -0.506 55.650 56.100 0.094 0.000 0.912 21 R CB 0.028 30.348 30.300 0.034 0.000 1.030 21 R HN 0.323 nan 8.270 nan 0.000 0.455 22 F N 6.152 126.114 119.950 0.020 0.000 2.420 22 F HA 0.486 5.014 4.527 0.001 0.000 0.342 22 F C -0.848 174.950 175.800 -0.004 0.000 1.113 22 F CA -0.678 57.324 58.000 0.003 0.000 1.059 22 F CB 0.860 39.874 39.000 0.023 0.000 1.128 22 F HN 0.391 nan 8.300 nan 0.000 0.475 23 I N 5.617 125.790 120.570 -0.662 0.000 2.466 23 I HA 0.631 4.802 4.170 0.001 0.000 0.289 23 I C -0.902 174.825 176.117 -0.651 0.000 1.026 23 I CA -0.857 60.176 61.300 -0.444 0.000 1.078 23 I CB 1.947 39.806 38.000 -0.235 0.000 1.249 23 I HN 0.705 nan 8.210 nan 0.000 0.429 24 A N 6.149 128.761 122.820 -0.346 0.000 2.353 24 A HA 0.819 5.140 4.320 0.001 0.000 0.299 24 A C -0.750 176.783 177.584 -0.086 0.000 1.089 24 A CA -0.615 51.306 52.037 -0.193 0.000 0.736 24 A CB 1.457 20.214 19.000 -0.406 0.000 1.195 24 A HN 0.633 nan 8.150 nan 0.000 0.447 25 V N 0.354 120.328 119.914 0.101 0.000 2.769 25 V HA 1.009 5.130 4.120 0.001 0.000 0.312 25 V C 0.174 176.350 176.094 0.136 0.000 1.061 25 V CA -0.058 62.277 62.300 0.058 0.000 0.931 25 V CB 1.522 33.385 31.823 0.068 0.000 1.010 25 V HN 1.355 nan 8.190 nan 0.000 0.433 26 G N 2.196 110.845 108.800 -0.252 0.000 2.448 26 G HA2 0.716 4.676 3.960 0.001 0.000 0.324 26 G HA3 0.716 4.676 3.960 0.001 0.000 0.324 26 G C -2.009 172.659 174.900 -0.387 0.000 1.203 26 G CA -0.677 44.048 45.100 -0.624 0.000 0.954 26 G HN 0.724 nan 8.290 nan 0.000 0.480 27 Y N -0.081 120.295 120.300 0.128 0.000 2.492 27 Y HA 0.500 5.050 4.550 0.001 0.000 0.346 27 Y C -0.286 175.892 175.900 0.463 0.000 0.997 27 Y CA -0.737 57.603 58.100 0.400 0.000 1.025 27 Y CB 3.002 41.651 38.460 0.315 0.000 1.263 27 Y HN 0.374 nan 8.280 nan 0.000 0.454 28 V N 4.600 124.875 119.914 0.602 0.000 2.350 28 V HA 0.269 4.390 4.120 0.001 0.000 0.285 28 V C -0.200 176.144 176.094 0.416 0.000 1.014 28 V CA -0.739 61.786 62.300 0.374 0.000 0.831 28 V CB 0.680 32.602 31.823 0.164 0.000 1.000 28 V HN 1.040 nan 8.190 nan 0.000 0.433 29 D N 3.792 124.399 120.400 0.345 0.000 4.372 29 D HA -0.249 4.391 4.640 0.001 0.000 0.169 29 D C 0.290 176.782 176.300 0.321 0.000 0.680 29 D CA 2.023 56.206 54.000 0.305 0.000 1.152 29 D CB -0.374 40.646 40.800 0.367 0.000 0.585 29 D HN 0.682 nan 8.370 nan 0.000 0.493 30 D N 0.467 121.111 120.400 0.406 0.000 2.479 30 D HA 0.190 4.831 4.640 0.001 0.000 0.218 30 D C -0.435 176.349 176.300 0.807 0.000 1.177 30 D CA 0.300 54.561 54.000 0.434 0.000 0.830 30 D CB 0.684 41.545 40.800 0.102 0.000 1.014 30 D HN 0.059 nan 8.370 nan 0.000 0.503 31 T N 1.155 116.186 114.554 0.794 0.000 2.753 31 T HA 0.203 4.553 4.350 0.001 0.000 0.297 31 T C 0.059 174.958 174.700 0.331 0.000 0.981 31 T CA -0.506 61.958 62.100 0.607 0.000 0.956 31 T CB 1.697 70.930 68.868 0.607 0.000 0.936 31 T HN -0.034 nan 8.240 nan 0.000 0.463 32 Q N 2.784 122.502 119.800 -0.136 0.000 2.311 32 Q HA 0.249 4.589 4.340 0.001 0.000 0.272 32 Q C 0.024 175.923 176.000 -0.169 0.000 1.012 32 Q CA 0.067 55.513 55.803 -0.594 0.000 0.891 32 Q CB 0.238 28.582 28.738 -0.656 0.000 1.201 32 Q HN 0.815 nan 8.270 nan 0.000 0.391 33 F N 2.651 122.398 119.950 -0.339 0.000 2.819 33 F HA 0.339 4.866 4.527 0.001 0.000 0.325 33 F C -0.625 175.061 175.800 -0.189 0.000 1.041 33 F CA -0.420 57.336 58.000 -0.407 0.000 1.184 33 F CB 0.352 38.936 39.000 -0.693 0.000 1.019 33 F HN 0.207 nan 8.300 nan 0.000 0.590 34 V N 0.652 120.116 119.914 -0.749 0.000 2.971 34 V HA 0.852 4.973 4.120 0.001 0.000 0.309 34 V C -1.057 174.887 176.094 -0.250 0.000 1.130 34 V CA -1.331 60.759 62.300 -0.349 0.000 0.964 34 V CB 1.933 33.611 31.823 -0.241 0.000 1.029 34 V HN 0.477 nan 8.190 nan 0.000 0.427 35 R N 2.534 122.988 120.500 -0.077 0.000 2.626 35 R HA 0.817 5.157 4.340 0.001 0.000 0.274 35 R C -1.932 174.382 176.300 0.023 0.000 1.031 35 R CA -0.597 55.458 56.100 -0.076 0.000 0.898 35 R CB 2.131 32.372 30.300 -0.100 0.000 1.222 35 R HN 0.793 nan 8.270 nan 0.000 0.455 36 F N 1.652 121.468 119.950 -0.223 0.000 2.547 36 F HA 0.504 5.031 4.527 0.001 0.000 0.316 36 F C -1.489 174.242 175.800 -0.116 0.000 1.121 36 F CA -0.590 57.316 58.000 -0.157 0.000 0.911 36 F CB 2.266 41.098 39.000 -0.281 0.000 1.179 36 F HN 0.681 nan 8.300 nan 0.000 0.443 37 D N 2.398 122.358 120.400 -0.734 0.000 2.787 37 D HA 0.226 4.867 4.640 0.001 0.000 0.246 37 D C 0.433 176.314 176.300 -0.698 0.000 1.150 37 D CA -0.127 53.568 54.000 -0.508 0.000 0.864 37 D CB 2.302 42.931 40.800 -0.285 0.000 1.481 37 D HN 0.504 nan 8.370 nan 0.000 0.509 38 S N 2.413 117.913 115.700 -0.334 0.000 2.402 38 S HA -0.151 4.320 4.470 0.001 0.000 0.229 38 S C 1.269 175.789 174.600 -0.133 0.000 1.021 38 S CA 0.766 58.871 58.200 -0.159 0.000 0.974 38 S CB 0.010 63.268 63.200 0.097 0.000 0.800 38 S HN 0.452 nan 8.310 nan 0.000 0.484 39 D N 2.665 122.992 120.400 -0.122 0.000 2.144 39 D HA 0.186 4.826 4.640 0.001 0.000 0.199 39 D C 1.098 177.338 176.300 -0.100 0.000 0.984 39 D CA 0.991 54.940 54.000 -0.085 0.000 0.834 39 D CB -0.736 40.022 40.800 -0.071 0.000 0.955 39 D HN 0.610 nan 8.370 nan 0.000 0.465 40 A N 0.351 123.081 122.820 -0.150 0.000 2.586 40 A HA 0.234 4.554 4.320 0.001 0.000 0.231 40 A C 1.681 179.210 177.584 -0.093 0.000 1.055 40 A CA 0.672 52.630 52.037 -0.132 0.000 0.756 40 A CB 0.250 19.143 19.000 -0.178 0.000 0.988 40 A HN 0.197 nan 8.150 nan 0.000 0.509 41 A N 2.038 124.819 122.820 -0.066 0.000 1.884 41 A HA -0.018 4.302 4.320 0.001 0.000 0.219 41 A C 1.539 179.103 177.584 -0.033 0.000 1.197 41 A CA 2.168 54.179 52.037 -0.043 0.000 0.637 41 A CB -0.852 18.126 19.000 -0.035 0.000 0.827 41 A HN 1.983 nan 8.150 nan 0.000 0.450 42 S N -0.281 115.399 115.700 -0.034 0.000 2.516 42 S HA 0.538 5.009 4.470 0.001 0.000 0.268 42 S C -2.986 171.607 174.600 -0.013 0.000 1.251 42 S CA -1.603 56.591 58.200 -0.011 0.000 1.153 42 S CB 0.861 64.061 63.200 -0.001 0.000 1.009 42 S HN 0.111 nan 8.310 nan 0.000 0.479 43 P HA 0.092 nan 4.420 nan 0.000 0.250 43 P C -0.156 177.257 177.300 0.187 0.000 1.198 43 P CA 0.361 63.419 63.100 -0.070 0.000 1.118 43 P CB -0.252 31.445 31.700 -0.005 0.000 1.208 44 R N 0.431 121.011 120.500 0.133 0.000 2.854 44 R HA 0.683 5.023 4.340 0.001 0.000 0.271 44 R C -0.835 175.687 176.300 0.371 0.000 0.994 44 R CA -0.858 55.409 56.100 0.277 0.000 0.945 44 R CB 0.417 30.792 30.300 0.126 0.000 1.194 44 R HN -0.046 nan 8.270 nan 0.000 0.476 45 T N 1.931 116.764 114.554 0.465 0.000 2.814 45 T HA 0.123 4.473 4.350 0.001 0.000 0.297 45 T C -0.570 174.268 174.700 0.230 0.000 0.956 45 T CA -0.046 62.353 62.100 0.499 0.000 1.123 45 T CB 0.496 69.756 68.868 0.653 0.000 0.902 45 T HN 0.483 nan 8.240 nan 0.000 0.528 46 E N 4.359 124.638 120.200 0.131 0.000 2.199 46 E HA 0.365 4.715 4.350 0.001 0.000 0.269 46 E C -2.332 174.254 176.600 -0.024 0.000 0.899 46 E CA -2.250 54.115 56.400 -0.059 0.000 0.772 46 E CB 1.617 31.272 29.700 -0.075 0.000 1.155 46 E HN 0.352 nan 8.360 nan 0.000 0.408 47 P HA 0.218 nan 4.420 nan 0.000 0.276 47 P C -0.226 177.022 177.300 -0.087 0.000 1.244 47 P CA -0.413 62.678 63.100 -0.015 0.000 0.801 47 P CB 1.296 32.965 31.700 -0.052 0.000 1.006 48 R N -0.282 120.148 120.500 -0.117 0.000 2.582 48 R HA 0.416 4.756 4.340 0.001 0.000 0.285 48 R C 0.114 176.312 176.300 -0.170 0.000 0.940 48 R CA -0.023 55.993 56.100 -0.141 0.000 1.072 48 R CB 0.560 30.767 30.300 -0.156 0.000 1.527 48 R HN 0.572 nan 8.270 nan 0.000 0.538 49 A N 1.287 123.931 122.820 -0.294 0.000 2.386 49 A HA 0.622 4.943 4.320 0.001 0.000 0.311 49 A C -2.172 175.134 177.584 -0.463 0.000 1.068 49 A CA -1.401 50.381 52.037 -0.424 0.000 0.743 49 A CB 1.822 20.375 19.000 -0.745 0.000 1.258 49 A HN -0.200 nan 8.150 nan 0.000 0.429 50 P HA -0.163 nan 4.420 nan 0.000 0.216 50 P C 1.354 178.647 177.300 -0.012 0.000 1.150 50 P CA 1.638 64.700 63.100 -0.062 0.000 0.843 50 P CB -0.075 31.652 31.700 0.046 0.000 0.787 51 W N -1.317 120.008 121.300 0.042 0.000 2.525 51 W HA 0.008 4.669 4.660 0.001 0.000 0.259 51 W C 1.244 177.797 176.519 0.057 0.000 1.253 51 W CA 0.114 57.481 57.345 0.036 0.000 1.262 51 W CB -1.484 27.981 29.460 0.008 0.000 1.122 51 W HN -0.053 nan 8.180 nan 0.000 0.607 52 I N 1.515 121.957 120.570 -0.212 0.000 3.427 52 I HA -0.043 4.128 4.170 0.001 0.000 0.288 52 I C 1.969 178.203 176.117 0.195 0.000 1.249 52 I CA 0.870 62.121 61.300 -0.082 0.000 1.421 52 I CB -0.310 37.557 38.000 -0.222 0.000 1.086 52 I HN -0.141 nan 8.210 nan 0.000 0.448 53 E N 0.185 120.482 120.200 0.163 0.000 2.516 53 E HA -0.190 4.161 4.350 0.001 0.000 0.199 53 E C 1.535 178.286 176.600 0.251 0.000 1.069 53 E CA 0.474 57.016 56.400 0.238 0.000 0.876 53 E CB -0.034 29.716 29.700 0.085 0.000 0.843 53 E HN 0.663 nan 8.360 nan 0.000 0.530 54 Q N 0.506 120.421 119.800 0.192 0.000 2.360 54 Q HA 0.076 4.416 4.340 0.001 0.000 0.202 54 Q C 0.004 176.082 176.000 0.129 0.000 0.915 54 Q CA 0.175 56.068 55.803 0.149 0.000 0.943 54 Q CB 0.338 29.145 28.738 0.115 0.000 1.064 54 Q HN 0.003 nan 8.270 nan 0.000 0.511 55 E N 2.028 122.288 120.200 0.099 0.000 2.289 55 E HA 0.250 4.601 4.350 0.001 0.000 0.278 55 E C 0.138 176.806 176.600 0.113 0.000 1.032 55 E CA 0.081 56.427 56.400 -0.090 0.000 0.854 55 E CB 1.158 30.406 29.700 -0.754 0.000 1.046 55 E HN 0.366 nan 8.360 nan 0.000 0.409 56 G N 3.580 112.448 108.800 0.112 0.000 2.664 56 G HA2 0.064 4.025 3.960 0.001 0.000 0.242 56 G HA3 0.064 4.025 3.960 0.001 0.000 0.242 56 G C -1.507 173.565 174.900 0.286 0.000 1.225 56 G CA -0.899 44.321 45.100 0.200 0.000 0.849 56 G HN 0.312 nan 8.290 nan 0.000 0.581 57 P HA -0.144 nan 4.420 nan 0.000 0.216 57 P C 1.581 179.055 177.300 0.291 0.000 1.154 57 P CA 1.378 64.712 63.100 0.389 0.000 0.865 57 P CB 0.238 32.082 31.700 0.240 0.000 0.789 58 E N -1.511 118.805 120.200 0.193 0.000 2.136 58 E HA -0.264 4.086 4.350 0.001 0.000 0.202 58 E C 1.952 178.619 176.600 0.112 0.000 1.019 58 E CA 1.377 57.860 56.400 0.138 0.000 0.819 58 E CB -1.025 28.749 29.700 0.124 0.000 0.739 58 E HN 0.273 nan 8.360 nan 0.000 0.458 59 Y N -1.053 119.219 120.300 -0.045 0.000 2.128 59 Y HA -0.246 4.304 4.550 0.001 0.000 0.284 59 Y C 1.686 177.445 175.900 -0.235 0.000 1.154 59 Y CA 2.158 60.134 58.100 -0.208 0.000 1.149 59 Y CB -0.422 37.797 38.460 -0.402 0.000 0.976 59 Y HN 0.152 nan 8.280 nan 0.000 0.505 60 W N 0.474 121.900 121.300 0.211 0.000 2.418 60 W HA -0.096 4.564 4.660 0.001 0.000 0.292 60 W C 2.002 178.527 176.519 0.009 0.000 1.213 60 W CA 0.789 58.206 57.345 0.121 0.000 1.283 60 W CB -0.344 29.228 29.460 0.186 0.000 1.119 60 W HN 0.037 nan 8.180 nan 0.000 0.542 61 D N -0.055 120.468 120.400 0.206 0.000 2.144 61 D HA -0.172 4.468 4.640 0.001 0.000 0.199 61 D C 1.966 178.245 176.300 -0.036 0.000 0.984 61 D CA 1.288 55.341 54.000 0.090 0.000 0.834 61 D CB -0.494 40.356 40.800 0.083 0.000 0.955 61 D HN 0.125 nan 8.370 nan 0.000 0.465 62 R N 0.515 120.945 120.500 -0.117 0.000 2.075 62 R HA -0.020 4.321 4.340 0.001 0.000 0.232 62 R C 1.856 177.929 176.300 -0.379 0.000 1.126 62 R CA 1.077 57.038 56.100 -0.233 0.000 0.963 62 R CB 0.045 30.192 30.300 -0.256 0.000 0.858 62 R HN 0.114 nan 8.270 nan 0.000 0.435 63 N N -0.527 117.904 118.700 -0.448 0.000 2.106 63 N HA -0.115 4.626 4.740 0.001 0.000 0.188 63 N C 1.520 176.705 175.510 -0.543 0.000 1.029 63 N CA 2.023 54.719 53.050 -0.589 0.000 0.848 63 N CB -0.194 38.076 38.487 -0.361 0.000 1.007 63 N HN 0.269 nan 8.380 nan 0.000 0.423 64 T N 1.553 116.028 114.554 -0.131 0.000 2.746 64 T HA -0.195 4.156 4.350 0.001 0.000 0.267 64 T C 1.937 176.524 174.700 -0.189 0.000 1.039 64 T CA 1.123 63.208 62.100 -0.024 0.000 1.142 64 T CB -0.278 68.685 68.868 0.157 0.000 0.866 64 T HN 0.345 nan 8.240 nan 0.000 0.444 65 Q N 0.451 120.140 119.800 -0.185 0.000 2.045 65 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 65 Q C 2.324 178.149 176.000 -0.291 0.000 0.991 65 Q CA 1.629 57.319 55.803 -0.188 0.000 0.851 65 Q CB -0.353 28.293 28.738 -0.154 0.000 0.911 65 Q HN 0.529 nan 8.270 nan 0.000 0.418 66 I N -0.003 120.306 120.570 -0.434 0.000 2.226 66 I HA -0.269 3.901 4.170 0.001 0.000 0.245 66 I C 1.829 177.628 176.117 -0.531 0.000 1.100 66 I CA 1.024 62.019 61.300 -0.509 0.000 1.374 66 I CB -0.210 37.398 38.000 -0.653 0.000 1.057 66 I HN 0.225 nan 8.210 nan 0.000 0.413 67 F N 1.008 120.623 119.950 -0.558 0.000 2.206 67 F HA -0.092 4.436 4.527 0.001 0.000 0.298 67 F C 2.374 177.593 175.800 -0.969 0.000 1.090 67 F CA 1.002 58.455 58.000 -0.913 0.000 1.323 67 F CB -0.852 37.298 39.000 -1.417 0.000 1.028 67 F HN -0.098 nan 8.300 nan 0.000 0.492 68 K N -0.618 119.477 120.400 -0.509 0.000 2.211 68 K HA -0.096 4.225 4.320 0.001 0.000 0.203 68 K C 2.019 178.499 176.600 -0.200 0.000 1.050 68 K CA 1.554 57.727 56.287 -0.192 0.000 0.945 68 K CB -0.394 32.083 32.500 -0.038 0.000 0.732 68 K HN 0.136 nan 8.250 nan 0.000 0.451 69 T N 0.931 115.337 114.554 -0.248 0.000 2.857 69 T HA -0.044 4.307 4.350 0.001 0.000 0.266 69 T C 1.388 175.945 174.700 -0.238 0.000 1.048 69 T CA 1.103 63.081 62.100 -0.204 0.000 1.139 69 T CB -0.127 68.627 68.868 -0.189 0.000 0.874 69 T HN 0.180 nan 8.240 nan 0.000 0.455 70 N N 0.816 119.289 118.700 -0.377 0.000 2.188 70 N HA -0.058 4.683 4.740 0.001 0.000 0.184 70 N C 1.998 177.130 175.510 -0.630 0.000 1.018 70 N CA 1.271 54.039 53.050 -0.470 0.000 0.858 70 N CB -0.712 37.316 38.487 -0.765 0.000 0.989 70 N HN 0.323 nan 8.380 nan 0.000 0.426 71 T N 1.223 115.310 114.554 -0.779 0.000 2.635 71 T HA -0.176 4.174 4.350 0.001 0.000 0.267 71 T C 1.698 176.331 174.700 -0.112 0.000 1.040 71 T CA 1.222 63.059 62.100 -0.440 0.000 1.156 71 T CB -0.253 68.544 68.868 -0.118 0.000 0.863 71 T HN 0.226 nan 8.240 nan 0.000 0.430 72 Q N 0.765 120.511 119.800 -0.090 0.000 2.020 72 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 72 Q C 2.742 178.737 176.000 -0.009 0.000 0.982 72 Q CA 1.681 57.465 55.803 -0.031 0.000 0.838 72 Q CB -1.285 27.428 28.738 -0.042 0.000 0.899 72 Q HN 0.557 nan 8.270 nan 0.000 0.423 73 T N 0.615 115.157 114.554 -0.020 0.000 2.720 73 T HA -0.168 4.182 4.350 0.001 0.000 0.268 73 T C 1.706 176.386 174.700 -0.033 0.000 1.037 73 T CA 1.488 63.570 62.100 -0.029 0.000 1.144 73 T CB -0.427 68.417 68.868 -0.040 0.000 0.864 73 T HN 0.255 nan 8.240 nan 0.000 0.444 74 Y N 1.193 121.478 120.300 -0.025 0.000 2.373 74 Y HA 0.082 4.632 4.550 0.001 0.000 0.293 74 Y C 2.618 178.562 175.900 0.074 0.000 1.129 74 Y CA 0.417 58.568 58.100 0.084 0.000 1.226 74 Y CB -0.226 38.373 38.460 0.231 0.000 1.000 74 Y HN 0.070 nan 8.280 nan 0.000 0.549 75 R N -0.052 120.546 120.500 0.165 0.000 2.075 75 R HA -0.167 4.174 4.340 0.001 0.000 0.232 75 R C 2.215 178.531 176.300 0.026 0.000 1.126 75 R CA 1.433 57.590 56.100 0.094 0.000 0.963 75 R CB -0.262 30.080 30.300 0.070 0.000 0.858 75 R HN 0.385 nan 8.270 nan 0.000 0.435 76 E N 0.506 120.703 120.200 -0.004 0.000 2.077 76 E HA -0.163 4.188 4.350 0.001 0.000 0.193 76 E C 1.653 178.199 176.600 -0.090 0.000 0.989 76 E CA 1.526 57.898 56.400 -0.046 0.000 0.800 76 E CB 0.145 29.816 29.700 -0.048 0.000 0.746 76 E HN 0.206 nan 8.360 nan 0.000 0.452 77 S N 0.895 116.536 115.700 -0.098 0.000 2.368 77 S HA -0.104 4.366 4.470 0.001 0.000 0.224 77 S C 2.033 176.539 174.600 -0.157 0.000 1.029 77 S CA 0.753 58.860 58.200 -0.154 0.000 0.988 77 S CB -0.206 62.883 63.200 -0.185 0.000 0.838 77 S HN 0.260 nan 8.310 nan 0.000 0.462 78 L N 0.901 122.095 121.223 -0.048 0.000 2.201 78 L HA -0.047 4.294 4.340 0.001 0.000 0.212 78 L C 2.642 179.464 176.870 -0.080 0.000 1.105 78 L CA 0.998 55.833 54.840 -0.008 0.000 0.775 78 L CB -0.275 41.839 42.059 0.091 0.000 0.913 78 L HN 0.227 nan 8.230 nan 0.000 0.440 79 R N -0.590 119.846 120.500 -0.108 0.000 2.100 79 R HA -0.029 4.311 4.340 0.001 0.000 0.220 79 R C 1.930 178.077 176.300 -0.254 0.000 1.091 79 R CA 0.981 57.000 56.100 -0.136 0.000 0.986 79 R CB -0.372 29.872 30.300 -0.093 0.000 0.888 79 R HN 0.487 nan 8.270 nan 0.000 0.444 80 N N 0.835 119.329 118.700 -0.343 0.000 2.043 80 N HA -0.154 4.587 4.740 0.001 0.000 0.193 80 N C 1.861 176.736 175.510 -1.058 0.000 1.037 80 N CA 1.104 53.760 53.050 -0.656 0.000 0.851 80 N CB -0.054 38.084 38.487 -0.582 0.000 1.027 80 N HN 0.098 nan 8.380 nan 0.000 0.422 81 L N 0.797 121.571 121.223 -0.749 0.000 2.093 81 L HA -0.114 4.227 4.340 0.001 0.000 0.208 81 L C 2.585 179.281 176.870 -0.290 0.000 1.085 81 L CA 0.966 55.435 54.840 -0.619 0.000 0.755 81 L CB -0.598 40.988 42.059 -0.788 0.000 0.904 81 L HN 0.255 nan 8.230 nan 0.000 0.435 82 R N 0.502 120.855 120.500 -0.243 0.000 2.105 82 R HA -0.144 4.197 4.340 0.001 0.000 0.239 82 R C 2.209 178.459 176.300 -0.083 0.000 1.135 82 R CA 1.493 57.508 56.100 -0.142 0.000 0.967 82 R CB -0.304 29.892 30.300 -0.172 0.000 0.861 82 R HN 0.392 nan 8.270 nan 0.000 0.442 83 G N -0.776 107.919 108.800 -0.176 0.000 2.448 83 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 83 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 83 G C 0.828 175.728 174.900 0.001 0.000 1.135 83 G CA 0.282 45.315 45.100 -0.111 0.000 0.784 83 G HN 0.262 nan 8.290 nan 0.000 0.543 84 Y N -0.120 120.114 120.300 -0.111 0.000 2.153 84 Y HA 0.061 4.611 4.550 0.001 0.000 0.289 84 Y C 2.275 178.045 175.900 -0.217 0.000 1.127 84 Y CA -0.058 57.912 58.100 -0.217 0.000 1.131 84 Y CB -0.930 37.308 38.460 -0.370 0.000 0.995 84 Y HN 0.276 nan 8.280 nan 0.000 0.505 85 Y N 0.011 120.384 120.300 0.122 0.000 2.529 85 Y HA 0.030 4.581 4.550 0.001 0.000 0.290 85 Y C 0.714 176.656 175.900 0.069 0.000 1.177 85 Y CA 0.146 58.306 58.100 0.100 0.000 1.305 85 Y CB -0.455 38.087 38.460 0.137 0.000 1.047 85 Y HN 0.113 nan 8.280 nan 0.000 0.522 86 N N 1.583 120.381 118.700 0.163 0.000 2.727 86 N HA -0.225 4.515 4.740 0.001 0.000 0.249 86 N C -0.726 174.849 175.510 0.107 0.000 1.048 86 N CA 0.751 53.863 53.050 0.102 0.000 0.714 86 N CB -1.095 37.438 38.487 0.078 0.000 0.959 86 N HN 0.545 nan 8.380 nan 0.000 0.544 87 Q N -0.123 119.745 119.800 0.113 0.000 2.312 87 Q HA 0.375 4.715 4.340 0.001 0.000 0.236 87 Q C 0.769 176.805 176.000 0.060 0.000 0.965 87 Q CA -0.394 55.468 55.803 0.098 0.000 0.894 87 Q CB 0.853 29.643 28.738 0.086 0.000 1.225 87 Q HN 0.413 nan 8.270 nan 0.000 0.478 88 S N 0.490 116.241 115.700 0.086 0.000 2.603 88 S HA 0.060 4.530 4.470 0.001 0.000 0.268 88 S C 0.755 175.398 174.600 0.072 0.000 1.317 88 S CA -0.605 57.636 58.200 0.068 0.000 1.012 88 S CB 0.957 64.197 63.200 0.067 0.000 0.926 88 S HN 0.629 nan 8.310 nan 0.000 0.539 89 E N 1.162 121.390 120.200 0.048 0.000 2.333 89 E HA -0.121 4.230 4.350 0.001 0.000 0.198 89 E C 1.968 178.608 176.600 0.068 0.000 1.007 89 E CA 1.118 57.545 56.400 0.046 0.000 0.845 89 E CB -0.407 29.309 29.700 0.028 0.000 0.766 89 E HN 0.791 nan 8.360 nan 0.000 0.507 90 A N 0.950 123.814 122.820 0.073 0.000 1.935 90 A HA 0.129 4.450 4.320 0.001 0.000 0.214 90 A C 1.587 179.216 177.584 0.074 0.000 1.178 90 A CA 0.840 52.914 52.037 0.061 0.000 0.640 90 A CB -0.448 18.578 19.000 0.042 0.000 0.825 90 A HN 0.215 nan 8.150 nan 0.000 0.447 91 G N -0.158 108.719 108.800 0.128 0.000 2.554 91 G HA2 0.391 4.351 3.960 0.001 0.000 0.238 91 G HA3 0.391 4.351 3.960 0.001 0.000 0.238 91 G C -0.237 174.683 174.900 0.033 0.000 1.259 91 G CA 0.081 45.221 45.100 0.068 0.000 0.843 91 G HN 0.223 nan 8.290 nan 0.000 0.582 92 S N 1.020 116.602 115.700 -0.197 0.000 2.420 92 S HA 0.408 4.879 4.470 0.001 0.000 0.313 92 S C -0.606 173.784 174.600 -0.351 0.000 1.079 92 S CA -0.412 57.703 58.200 -0.142 0.000 1.104 92 S CB 0.609 63.748 63.200 -0.103 0.000 0.969 92 S HN 0.639 nan 8.310 nan 0.000 0.471 93 H N 1.273 120.315 119.070 -0.047 0.000 2.621 93 H HA 0.667 5.223 4.556 0.001 0.000 0.360 93 H C -0.482 174.809 175.328 -0.061 0.000 1.163 93 H CA -0.678 55.302 56.048 -0.112 0.000 1.194 93 H CB 1.123 30.850 29.762 -0.059 0.000 1.649 93 H HN 0.440 nan 8.280 nan 0.000 0.532 94 I N 2.475 123.032 120.570 -0.021 0.000 2.499 94 I HA 0.293 4.463 4.170 0.001 0.000 0.288 94 I C -0.732 175.450 176.117 0.109 0.000 1.048 94 I CA -0.399 60.925 61.300 0.040 0.000 1.062 94 I CB 1.906 39.901 38.000 -0.008 0.000 1.238 94 I HN 0.333 nan 8.210 nan 0.000 0.426 95 I N 5.753 126.459 120.570 0.226 0.000 2.336 95 I HA 0.320 4.490 4.170 0.001 0.000 0.292 95 I C -0.412 175.873 176.117 0.279 0.000 0.991 95 I CA -0.316 61.162 61.300 0.298 0.000 1.227 95 I CB 1.465 39.678 38.000 0.356 0.000 1.366 95 I HN 0.549 nan 8.210 nan 0.000 0.466 96 Q N 6.010 125.970 119.800 0.266 0.000 2.309 96 Q HA 0.634 4.975 4.340 0.001 0.000 0.264 96 Q C -0.751 175.444 176.000 0.324 0.000 1.008 96 Q CA -0.819 55.139 55.803 0.258 0.000 0.853 96 Q CB 2.838 31.692 28.738 0.193 0.000 1.314 96 Q HN 0.443 nan 8.270 nan 0.000 0.448 97 R N 2.711 123.407 120.500 0.326 0.000 2.574 97 R HA 0.577 4.918 4.340 0.001 0.000 0.288 97 R C -1.578 174.772 176.300 0.082 0.000 1.004 97 R CA -0.448 55.833 56.100 0.302 0.000 0.895 97 R CB 1.175 31.767 30.300 0.487 0.000 1.191 97 R HN 0.760 nan 8.270 nan 0.000 0.444 98 M N 3.560 123.180 119.600 0.034 0.000 2.263 98 M HA 0.478 4.958 4.480 0.001 0.000 0.295 98 M C -1.636 174.617 176.300 -0.078 0.000 1.028 98 M CA -0.990 54.143 55.300 -0.278 0.000 0.921 98 M CB 1.872 34.270 32.600 -0.337 0.000 1.601 98 M HN 0.613 nan 8.290 nan 0.000 0.440 99 Y N 0.087 120.265 120.300 -0.202 0.000 2.615 99 Y HA 1.022 5.573 4.550 0.001 0.000 0.341 99 Y C -0.452 175.478 175.900 0.050 0.000 1.089 99 Y CA -0.549 57.551 58.100 -0.000 0.000 1.049 99 Y CB 1.769 40.265 38.460 0.060 0.000 1.296 99 Y HN 1.143 nan 8.280 nan 0.000 0.470 100 G N -0.607 108.414 108.800 0.368 0.000 2.320 100 G HA2 0.416 4.376 3.960 0.001 0.000 0.297 100 G HA3 0.416 4.376 3.960 0.001 0.000 0.297 100 G C -1.829 173.275 174.900 0.339 0.000 1.344 100 G CA -0.554 44.734 45.100 0.314 0.000 0.851 100 G HN 1.553 nan 8.290 nan 0.000 0.567 101 c N -0.113 118.645 118.600 0.263 0.000 2.408 101 c HA 0.821 5.392 4.570 0.001 0.000 0.321 101 c C -0.798 173.409 174.090 0.195 0.000 1.245 101 c CA -1.342 55.123 56.329 0.226 0.000 1.523 101 c CB 1.050 43.644 42.510 0.140 0.000 2.178 101 c HN 0.635 nan 8.230 nan 0.000 0.488 102 D N 2.410 122.934 120.400 0.208 0.000 2.210 102 D HA 0.591 5.232 4.640 0.001 0.000 0.249 102 D C -0.335 176.033 176.300 0.113 0.000 1.078 102 D CA 0.082 54.179 54.000 0.162 0.000 0.875 102 D CB 1.374 42.292 40.800 0.195 0.000 1.175 102 D HN 0.618 nan 8.370 nan 0.000 0.440 103 L N 1.605 122.893 121.223 0.108 0.000 2.322 103 L HA 0.519 4.859 4.340 0.001 0.000 0.281 103 L C 1.110 178.016 176.870 0.061 0.000 1.014 103 L CA -0.921 53.973 54.840 0.090 0.000 0.815 103 L CB 1.866 43.999 42.059 0.124 0.000 1.247 103 L HN 0.350 nan 8.230 nan 0.000 0.421 104 G N 2.234 111.057 108.800 0.039 0.000 2.634 104 G HA2 0.230 4.190 3.960 0.001 0.000 0.255 104 G HA3 0.230 4.190 3.960 0.001 0.000 0.255 104 G C -1.885 173.020 174.900 0.008 0.000 1.205 104 G CA -0.988 44.120 45.100 0.014 0.000 0.884 104 G HN 0.491 nan 8.290 nan 0.000 0.549 105 P HA -0.018 nan 4.420 nan 0.000 0.227 105 P C -0.142 177.165 177.300 0.013 0.000 1.145 105 P CA 1.431 64.521 63.100 -0.017 0.000 0.769 105 P CB 0.114 31.800 31.700 -0.022 0.000 0.769 106 D N -3.652 116.759 120.400 0.019 0.000 2.997 106 D HA 0.401 5.041 4.640 0.001 0.000 0.362 106 D C 0.953 177.268 176.300 0.025 0.000 1.298 106 D CA -0.446 53.568 54.000 0.023 0.000 0.756 106 D CB -0.348 40.460 40.800 0.013 0.000 1.216 106 D HN 0.010 nan 8.370 nan 0.000 0.496 107 G N 0.657 109.482 108.800 0.042 0.000 2.205 107 G HA2 -0.309 3.651 3.960 0.001 0.000 0.261 107 G HA3 -0.309 3.651 3.960 0.001 0.000 0.261 107 G C 0.239 175.154 174.900 0.025 0.000 0.980 107 G CA -0.167 44.954 45.100 0.035 0.000 0.632 107 G HN 0.420 nan 8.290 nan 0.000 0.533 108 R N -0.138 120.375 120.500 0.022 0.000 2.500 108 R HA 0.622 4.962 4.340 0.001 0.000 0.277 108 R C 0.232 176.546 176.300 0.024 0.000 1.026 108 R CA -1.337 54.772 56.100 0.016 0.000 1.058 108 R CB 0.851 31.157 30.300 0.009 0.000 1.078 108 R HN 0.477 nan 8.270 nan 0.000 0.509 109 L N 2.333 123.568 121.223 0.019 0.000 2.500 109 L HA -0.010 4.330 4.340 0.001 0.000 0.272 109 L C 0.757 177.641 176.870 0.023 0.000 1.149 109 L CA 0.210 55.066 54.840 0.026 0.000 0.897 109 L CB 0.208 42.278 42.059 0.018 0.000 1.178 109 L HN 0.608 nan 8.230 nan 0.000 0.473 110 L N 5.224 126.469 121.223 0.036 0.000 2.084 110 L HA 0.266 4.607 4.340 0.001 0.000 0.202 110 L C 0.983 177.861 176.870 0.012 0.000 1.074 110 L CA 1.324 56.182 54.840 0.029 0.000 0.757 110 L CB -0.240 41.847 42.059 0.046 0.000 0.918 110 L HN 0.955 nan 8.230 nan 0.000 0.444 111 R N -2.599 117.913 120.500 0.021 0.000 2.728 111 R HA 0.569 4.909 4.340 0.001 0.000 0.274 111 R C -0.908 175.358 176.300 -0.058 0.000 1.032 111 R CA -0.465 55.603 56.100 -0.054 0.000 0.866 111 R CB 0.353 30.575 30.300 -0.131 0.000 1.263 111 R HN -0.036 nan 8.270 nan 0.000 0.475 112 G N 0.938 109.654 108.800 -0.140 0.000 2.470 112 G HA2 0.544 4.505 3.960 0.001 0.000 0.320 112 G HA3 0.544 4.505 3.960 0.001 0.000 0.320 112 G C -1.070 173.733 174.900 -0.161 0.000 1.245 112 G CA -0.532 44.541 45.100 -0.046 0.000 0.935 112 G HN 0.529 nan 8.290 nan 0.000 0.476 113 H N 1.348 120.478 119.070 0.099 0.000 2.492 113 H HA 0.489 5.046 4.556 0.001 0.000 0.345 113 H C -1.382 174.044 175.328 0.162 0.000 1.136 113 H CA -0.559 55.551 56.048 0.103 0.000 1.202 113 H CB 3.031 32.843 29.762 0.082 0.000 1.524 113 H HN 0.528 nan 8.280 nan 0.000 0.506 114 D N 2.202 122.764 120.400 0.269 0.000 2.470 114 D HA 0.141 4.782 4.640 0.001 0.000 0.233 114 D C -1.180 175.313 176.300 0.322 0.000 1.372 114 D CA -0.383 53.800 54.000 0.305 0.000 0.994 114 D CB 1.188 42.154 40.800 0.277 0.000 1.377 114 D HN 0.454 nan 8.370 nan 0.000 0.586 115 Q N 1.377 121.358 119.800 0.302 0.000 2.353 115 Q HA 0.755 5.096 4.340 0.001 0.000 0.268 115 Q C -1.063 175.135 176.000 0.330 0.000 1.045 115 Q CA -0.898 55.085 55.803 0.301 0.000 0.811 115 Q CB 2.392 31.268 28.738 0.231 0.000 1.305 115 Q HN 0.257 nan 8.270 nan 0.000 0.447 116 S N 0.797 116.726 115.700 0.382 0.000 2.526 116 S HA 0.880 5.350 4.470 0.001 0.000 0.293 116 S C -1.380 173.460 174.600 0.400 0.000 1.092 116 S CA -0.663 57.782 58.200 0.409 0.000 0.980 116 S CB 1.729 65.230 63.200 0.502 0.000 1.048 116 S HN 0.655 nan 8.310 nan 0.000 0.483 117 A N 2.007 125.035 122.820 0.347 0.000 2.475 117 A HA 0.773 5.093 4.320 0.001 0.000 0.301 117 A C -2.053 175.713 177.584 0.304 0.000 1.059 117 A CA -0.534 51.702 52.037 0.331 0.000 0.710 117 A CB 1.182 20.325 19.000 0.240 0.000 1.288 117 A HN 0.757 nan 8.150 nan 0.000 0.408 118 Y N 1.438 121.823 120.300 0.141 0.000 2.326 118 Y HA 0.406 4.957 4.550 0.001 0.000 0.331 118 Y C -0.011 175.914 175.900 0.042 0.000 0.962 118 Y CA -0.788 57.333 58.100 0.035 0.000 1.167 118 Y CB 0.988 39.411 38.460 -0.062 0.000 1.148 118 Y HN 0.898 nan 8.280 nan 0.000 0.463 119 D N 4.530 124.682 120.400 -0.413 0.000 2.837 119 D HA -0.194 4.446 4.640 0.001 0.000 0.230 119 D C 1.014 177.235 176.300 -0.133 0.000 1.152 119 D CA 1.759 55.550 54.000 -0.349 0.000 0.736 119 D CB -1.104 39.398 40.800 -0.498 0.000 1.084 119 D HN 1.266 nan 8.370 nan 0.000 0.429 120 G N -0.151 108.627 108.800 -0.037 0.000 2.147 120 G HA2 -0.335 3.626 3.960 0.001 0.000 0.244 120 G HA3 -0.335 3.626 3.960 0.001 0.000 0.244 120 G C 0.122 175.051 174.900 0.047 0.000 1.005 120 G CA 0.650 45.757 45.100 0.012 0.000 0.713 120 G HN 0.431 nan 8.290 nan 0.000 0.515 121 K N 0.684 121.136 120.400 0.087 0.000 2.426 121 K HA 0.328 4.649 4.320 0.001 0.000 0.254 121 K C -0.818 175.907 176.600 0.208 0.000 0.936 121 K CA -1.082 55.283 56.287 0.130 0.000 0.801 121 K CB 1.253 33.832 32.500 0.130 0.000 1.139 121 K HN 0.074 nan 8.250 nan 0.000 0.424 122 D N 2.363 122.874 120.400 0.185 0.000 2.662 122 D HA -0.168 4.473 4.640 0.001 0.000 0.233 122 D C 0.165 176.633 176.300 0.281 0.000 1.129 122 D CA 0.900 55.030 54.000 0.216 0.000 0.851 122 D CB 0.256 41.151 40.800 0.159 0.000 1.152 122 D HN 0.491 nan 8.370 nan 0.000 0.507 123 Y N 3.289 123.702 120.300 0.189 0.000 2.453 123 Y HA 0.373 4.923 4.550 0.001 0.000 0.273 123 Y C 0.368 176.354 175.900 0.143 0.000 1.130 123 Y CA 0.140 58.352 58.100 0.186 0.000 1.271 123 Y CB 0.571 39.164 38.460 0.222 0.000 1.253 123 Y HN 0.423 nan 8.280 nan 0.000 0.512 124 I N 0.687 121.404 120.570 0.245 0.000 2.802 124 I HA 0.658 4.828 4.170 0.001 0.000 0.298 124 I C -1.781 174.571 176.117 0.391 0.000 1.176 124 I CA -1.011 60.394 61.300 0.175 0.000 1.025 124 I CB 2.081 40.086 38.000 0.009 0.000 1.243 124 I HN 0.210 nan 8.210 nan 0.000 0.424 125 A N 6.195 129.275 122.820 0.433 0.000 2.520 125 A HA 0.639 4.959 4.320 0.001 0.000 0.298 125 A C -1.708 176.150 177.584 0.458 0.000 1.051 125 A CA -0.515 51.786 52.037 0.440 0.000 0.690 125 A CB 1.616 20.776 19.000 0.268 0.000 1.281 125 A HN 0.641 nan 8.150 nan 0.000 0.402 126 L N 2.142 123.544 121.223 0.299 0.000 2.416 126 L HA 0.252 4.593 4.340 0.001 0.000 0.272 126 L C 0.285 177.080 176.870 -0.125 0.000 1.161 126 L CA 0.078 54.788 54.840 -0.216 0.000 0.845 126 L CB 0.223 42.031 42.059 -0.418 0.000 1.119 126 L HN 0.736 nan 8.230 nan 0.000 0.464 127 N N 2.957 121.535 118.700 -0.203 0.000 2.399 127 N HA -0.012 4.728 4.740 0.001 0.000 0.250 127 N C 0.717 176.148 175.510 -0.133 0.000 1.272 127 N CA -0.142 52.836 53.050 -0.119 0.000 0.928 127 N CB 0.646 39.069 38.487 -0.106 0.000 1.158 127 N HN 0.729 nan 8.380 nan 0.000 0.463 128 E N 0.583 120.726 120.200 -0.095 0.000 2.118 128 E HA -0.236 4.115 4.350 0.001 0.000 0.195 128 E C 0.157 176.697 176.600 -0.099 0.000 0.992 128 E CA 1.544 57.885 56.400 -0.099 0.000 0.804 128 E CB 0.008 29.663 29.700 -0.075 0.000 0.741 128 E HN 0.587 nan 8.360 nan 0.000 0.458 129 D N 0.035 120.378 120.400 -0.094 0.000 2.378 129 D HA -0.124 4.516 4.640 0.001 0.000 0.227 129 D C 0.945 177.176 176.300 -0.114 0.000 1.012 129 D CA 0.395 54.343 54.000 -0.088 0.000 0.905 129 D CB -0.450 40.307 40.800 -0.071 0.000 0.895 129 D HN 0.333 nan 8.370 nan 0.000 0.532 130 L N -0.792 120.334 121.223 -0.161 0.000 3.839 130 L HA -0.267 4.073 4.340 0.001 0.000 0.416 130 L C 0.454 177.187 176.870 -0.229 0.000 1.195 130 L CA 0.557 55.271 54.840 -0.209 0.000 0.946 130 L CB -2.502 39.477 42.059 -0.132 0.000 1.891 130 L HN 0.124 nan 8.230 nan 0.000 0.963 131 S N -2.314 113.245 115.700 -0.235 0.000 2.651 131 S HA 0.190 4.660 4.470 0.001 0.000 0.259 131 S C 0.521 174.997 174.600 -0.206 0.000 1.073 131 S CA 0.350 58.444 58.200 -0.176 0.000 1.090 131 S CB 1.070 64.216 63.200 -0.091 0.000 1.042 131 S HN 0.640 nan 8.310 nan 0.000 0.581 132 S N 0.019 115.542 115.700 -0.294 0.000 2.632 132 S HA 0.802 5.272 4.470 0.001 0.000 0.289 132 S C -1.728 172.650 174.600 -0.369 0.000 1.115 132 S CA -0.933 57.138 58.200 -0.215 0.000 0.889 132 S CB 1.143 64.309 63.200 -0.057 0.000 1.116 132 S HN 0.352 nan 8.310 nan 0.000 0.486 133 W N 0.293 121.636 121.300 0.071 0.000 2.689 133 W HA 0.584 5.244 4.660 0.000 0.000 0.340 133 W C -0.543 176.004 176.519 0.048 0.000 1.060 133 W CA -0.624 56.776 57.345 0.091 0.000 1.218 133 W CB 1.914 31.465 29.460 0.153 0.000 1.410 133 W HN 0.571 nan 8.180 nan 0.000 0.528 134 T N 2.545 117.268 114.554 0.283 0.000 2.801 134 T HA 0.601 4.952 4.350 0.001 0.000 0.306 134 T C -0.117 174.653 174.700 0.117 0.000 1.020 134 T CA -0.460 61.732 62.100 0.153 0.000 0.948 134 T CB 0.438 69.371 68.868 0.108 0.000 0.962 134 T HN 0.495 nan 8.240 nan 0.000 0.465 135 A N 2.349 125.189 122.820 0.034 0.000 2.309 135 A HA 0.797 5.118 4.320 0.001 0.000 0.298 135 A C 1.281 178.810 177.584 -0.091 0.000 1.165 135 A CA -0.493 51.486 52.037 -0.096 0.000 0.821 135 A CB 0.502 19.395 19.000 -0.178 0.000 1.102 135 A HN 0.900 nan 8.150 nan 0.000 0.500 136 A N 2.461 125.206 122.820 -0.124 0.000 1.832 136 A HA 0.204 4.524 4.320 0.001 0.000 0.214 136 A C 0.904 178.457 177.584 -0.051 0.000 1.204 136 A CA 1.843 53.852 52.037 -0.046 0.000 0.606 136 A CB -0.579 18.428 19.000 0.013 0.000 0.849 136 A HN 0.909 nan 8.150 nan 0.000 0.445 137 D N -3.221 117.126 120.400 -0.088 0.000 2.627 137 D HA 0.374 5.015 4.640 0.001 0.000 0.259 137 D C 0.954 177.161 176.300 -0.155 0.000 1.164 137 D CA 0.323 54.285 54.000 -0.063 0.000 1.087 137 D CB -0.115 40.713 40.800 0.046 0.000 1.217 137 D HN 0.112 nan 8.370 nan 0.000 0.630 138 T N -3.216 111.247 114.554 -0.151 0.000 2.951 138 T HA 0.067 4.417 4.350 0.001 0.000 0.268 138 T C 1.931 176.430 174.700 -0.336 0.000 1.073 138 T CA 0.751 62.725 62.100 -0.209 0.000 1.134 138 T CB -0.654 68.116 68.868 -0.164 0.000 0.884 138 T HN 0.478 nan 8.240 nan 0.000 0.479 139 A N 1.874 124.454 122.820 -0.400 0.000 1.933 139 A HA 0.364 4.685 4.320 0.001 0.000 0.218 139 A C 2.699 179.983 177.584 -0.499 0.000 1.175 139 A CA 1.551 53.257 52.037 -0.552 0.000 0.628 139 A CB -1.193 17.317 19.000 -0.816 0.000 0.814 139 A HN 0.657 nan 8.150 nan 0.000 0.444 140 A N -1.005 121.488 122.820 -0.546 0.000 2.067 140 A HA -0.064 4.257 4.320 0.001 0.000 0.217 140 A C 1.987 179.241 177.584 -0.551 0.000 1.156 140 A CA 1.242 52.774 52.037 -0.841 0.000 0.683 140 A CB -0.363 17.936 19.000 -1.170 0.000 0.808 140 A HN 0.646 nan 8.150 nan 0.000 0.455 141 Q N -0.575 118.978 119.800 -0.413 0.000 2.311 141 Q HA 0.030 4.371 4.340 0.001 0.000 0.203 141 Q C 1.679 177.474 176.000 -0.342 0.000 0.954 141 Q CA 0.899 56.516 55.803 -0.309 0.000 0.885 141 Q CB -0.186 28.419 28.738 -0.222 0.000 0.963 141 Q HN 0.770 nan 8.270 nan 0.000 0.471 142 I N -0.069 120.224 120.570 -0.463 0.000 2.202 142 I HA -0.234 3.937 4.170 0.001 0.000 0.242 142 I C 2.124 177.954 176.117 -0.479 0.000 1.091 142 I CA 1.148 62.139 61.300 -0.515 0.000 1.368 142 I CB -0.463 37.004 38.000 -0.888 0.000 1.058 142 I HN 0.101 nan 8.210 nan 0.000 0.410 143 T N 0.113 114.336 114.554 -0.551 0.000 2.699 143 T HA -0.287 4.064 4.350 0.001 0.000 0.268 143 T C 1.876 176.072 174.700 -0.841 0.000 1.036 143 T CA 1.524 63.194 62.100 -0.716 0.000 1.147 143 T CB -0.302 68.136 68.868 -0.717 0.000 0.862 143 T HN 0.392 nan 8.240 nan 0.000 0.446 144 Q N 0.818 120.277 119.800 -0.568 0.000 2.020 144 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 144 Q C 2.576 178.473 176.000 -0.171 0.000 0.982 144 Q CA 1.509 57.103 55.803 -0.349 0.000 0.838 144 Q CB -0.062 28.562 28.738 -0.191 0.000 0.899 144 Q HN 0.637 nan 8.270 nan 0.000 0.423 145 R N -0.301 120.101 120.500 -0.164 0.000 2.148 145 R HA -0.033 4.307 4.340 0.001 0.000 0.223 145 R C 1.970 178.243 176.300 -0.045 0.000 1.088 145 R CA 0.968 57.023 56.100 -0.076 0.000 0.985 145 R CB -0.188 30.060 30.300 -0.087 0.000 0.880 145 R HN 0.049 nan 8.270 nan 0.000 0.451 146 K N 0.171 120.514 120.400 -0.096 0.000 2.057 146 K HA -0.105 4.215 4.320 0.001 0.000 0.206 146 K C 1.656 178.337 176.600 0.135 0.000 1.050 146 K CA 1.295 57.573 56.287 -0.015 0.000 0.935 146 K CB -0.067 32.394 32.500 -0.064 0.000 0.715 146 K HN 0.265 nan 8.250 nan 0.000 0.439 147 W N 1.812 123.024 121.300 -0.147 0.000 2.467 147 W HA -0.031 4.630 4.660 0.001 0.000 0.275 147 W C 1.679 178.179 176.519 -0.031 0.000 1.239 147 W CA 0.476 57.718 57.345 -0.172 0.000 1.266 147 W CB -0.440 28.734 29.460 -0.476 0.000 1.112 147 W HN 0.217 nan 8.180 nan 0.000 0.576 148 E N -0.227 120.101 120.200 0.213 0.000 2.076 148 E HA -0.064 4.287 4.350 0.001 0.000 0.190 148 E C 2.326 179.002 176.600 0.127 0.000 0.979 148 E CA 1.245 57.761 56.400 0.193 0.000 0.807 148 E CB -0.355 29.436 29.700 0.152 0.000 0.761 148 E HN 0.062 nan 8.360 nan 0.000 0.454 149 A N 0.924 123.800 122.820 0.093 0.000 2.067 149 A HA 0.034 4.355 4.320 0.001 0.000 0.219 149 A C 2.131 179.753 177.584 0.065 0.000 1.158 149 A CA 1.357 53.432 52.037 0.063 0.000 0.661 149 A CB -0.197 18.828 19.000 0.041 0.000 0.801 149 A HN 0.249 nan 8.150 nan 0.000 0.452 150 A N -1.501 121.371 122.820 0.086 0.000 2.308 150 A HA 0.382 4.702 4.320 0.001 0.000 0.217 150 A C 0.977 178.596 177.584 0.057 0.000 1.216 150 A CA 0.085 52.160 52.037 0.064 0.000 0.864 150 A CB -0.181 18.859 19.000 0.067 0.000 0.902 150 A HN 0.412 nan 8.150 nan 0.000 0.499 151 R N -1.082 119.473 120.500 0.092 0.000 3.146 151 R HA -0.144 4.197 4.340 0.001 0.000 0.250 151 R C 0.359 176.714 176.300 0.091 0.000 0.912 151 R CA 0.395 56.555 56.100 0.101 0.000 0.633 151 R CB -1.966 28.372 30.300 0.064 0.000 1.180 151 R HN 0.300 nan 8.270 nan 0.000 0.464 152 V N -0.368 119.626 119.914 0.133 0.000 2.788 152 V HA -0.163 3.957 4.120 0.001 0.000 0.251 152 V C 2.453 178.684 176.094 0.229 0.000 1.068 152 V CA 1.960 64.295 62.300 0.059 0.000 1.090 152 V CB 0.011 31.671 31.823 -0.272 0.000 0.710 152 V HN 0.725 nan 8.190 nan 0.000 0.467 153 A N 0.225 123.246 122.820 0.335 0.000 1.902 153 A HA -0.233 4.087 4.320 0.001 0.000 0.217 153 A C 2.140 179.727 177.584 0.004 0.000 1.181 153 A CA 1.969 54.054 52.037 0.081 0.000 0.623 153 A CB -0.395 18.574 19.000 -0.050 0.000 0.818 153 A HN 0.518 nan 8.150 nan 0.000 0.443 154 E N -0.622 119.598 120.200 0.033 0.000 2.106 154 E HA -0.185 4.166 4.350 0.001 0.000 0.192 154 E C 2.180 178.790 176.600 0.018 0.000 0.984 154 E CA 1.269 57.678 56.400 0.015 0.000 0.806 154 E CB -0.210 29.503 29.700 0.021 0.000 0.750 154 E HN 0.741 nan 8.360 nan 0.000 0.458 155 Q N -0.316 119.493 119.800 0.014 0.000 2.096 155 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 155 Q C 1.729 177.734 176.000 0.008 0.000 0.982 155 Q CA 1.119 56.918 55.803 -0.006 0.000 0.850 155 Q CB 0.034 28.741 28.738 -0.051 0.000 0.901 155 Q HN 0.208 nan 8.270 nan 0.000 0.422 156 L N -0.140 121.087 121.223 0.007 0.000 2.095 156 L HA -0.057 4.283 4.340 0.001 0.000 0.204 156 L C 2.386 179.304 176.870 0.081 0.000 1.080 156 L CA 1.402 56.262 54.840 0.034 0.000 0.759 156 L CB -0.423 41.636 42.059 0.001 0.000 0.914 156 L HN 0.092 nan 8.230 nan 0.000 0.439 157 R N -0.497 120.015 120.500 0.020 0.000 2.148 157 R HA -0.116 4.224 4.340 0.001 0.000 0.227 157 R C 2.032 178.355 176.300 0.039 0.000 1.103 157 R CA 1.093 57.199 56.100 0.010 0.000 0.983 157 R CB -0.068 30.216 30.300 -0.027 0.000 0.874 157 R HN 0.361 nan 8.270 nan 0.000 0.451 158 A N -0.438 122.418 122.820 0.060 0.000 2.014 158 A HA -0.161 4.159 4.320 0.001 0.000 0.218 158 A C 1.741 179.394 177.584 0.115 0.000 1.163 158 A CA 0.825 52.905 52.037 0.071 0.000 0.652 158 A CB -0.382 18.658 19.000 0.066 0.000 0.808 158 A HN 0.579 nan 8.150 nan 0.000 0.449 159 Y N -0.070 120.238 120.300 0.014 0.000 2.301 159 Y HA 0.162 4.712 4.550 0.001 0.000 0.295 159 Y C 1.821 177.769 175.900 0.081 0.000 1.126 159 Y CA 1.002 59.126 58.100 0.040 0.000 1.154 159 Y CB -0.116 38.344 38.460 -0.000 0.000 1.075 159 Y HN 0.145 nan 8.280 nan 0.000 0.534 160 L N 0.246 121.524 121.223 0.091 0.000 2.005 160 L HA -0.175 4.166 4.340 0.001 0.000 0.207 160 L C 2.124 178.981 176.870 -0.022 0.000 1.072 160 L CA 1.867 56.727 54.840 0.033 0.000 0.744 160 L CB -0.642 41.491 42.059 0.122 0.000 0.895 160 L HN 0.219 nan 8.230 nan 0.000 0.433 161 E N -0.153 120.047 120.200 0.000 0.000 2.338 161 E HA -0.084 4.267 4.350 0.001 0.000 0.197 161 E C 1.593 178.183 176.600 -0.017 0.000 1.007 161 E CA 0.687 57.084 56.400 -0.006 0.000 0.849 161 E CB 0.056 29.756 29.700 -0.001 0.000 0.774 161 E HN 0.601 nan 8.360 nan 0.000 0.506 162 G N 0.452 109.232 108.800 -0.033 0.000 2.474 162 G HA2 0.058 4.018 3.960 0.001 0.000 0.205 162 G HA3 0.058 4.018 3.960 0.001 0.000 0.205 162 G C 1.150 176.032 174.900 -0.030 0.000 1.934 162 G CA -0.411 44.678 45.100 -0.018 0.000 0.713 162 G HN -0.007 nan 8.290 nan 0.000 0.773 163 L N 0.435 121.638 121.223 -0.033 0.000 2.127 163 L HA -0.124 4.217 4.340 0.001 0.000 0.211 163 L C 2.956 179.806 176.870 -0.033 0.000 1.089 163 L CA 0.892 55.767 54.840 0.058 0.000 0.757 163 L CB -0.342 41.798 42.059 0.135 0.000 0.899 163 L HN 0.480 nan 8.230 nan 0.000 0.434 164 c N -0.572 117.777 118.600 -0.418 0.000 2.418 164 c HA -0.173 4.398 4.570 0.001 0.000 0.280 164 c C 2.785 176.871 174.090 -0.006 0.000 1.223 164 c CA 1.147 57.314 56.329 -0.269 0.000 1.736 164 c CB -0.516 41.800 42.510 -0.324 0.000 2.056 164 c HN 0.361 nan 8.230 nan 0.000 0.459 165 V N 0.866 120.765 119.914 -0.026 0.000 2.252 165 V HA -0.259 3.862 4.120 0.001 0.000 0.249 165 V C 2.413 178.500 176.094 -0.013 0.000 1.056 165 V CA 2.533 64.833 62.300 0.000 0.000 1.022 165 V CB -0.960 30.857 31.823 -0.010 0.000 0.641 165 V HN 0.614 nan 8.190 nan 0.000 0.445 166 E N -1.156 119.033 120.200 -0.019 0.000 2.033 166 E HA -0.289 4.061 4.350 0.001 0.000 0.199 166 E C 2.027 178.516 176.600 -0.185 0.000 1.011 166 E CA 2.229 58.568 56.400 -0.103 0.000 0.815 166 E CB -0.262 29.371 29.700 -0.111 0.000 0.755 166 E HN 0.730 nan 8.360 nan 0.000 0.451 167 W N 0.462 121.644 121.300 -0.196 0.000 2.402 167 W HA -0.091 4.570 4.660 0.000 0.000 0.286 167 W C 2.143 178.290 176.519 -0.620 0.000 1.221 167 W CA 0.143 57.241 57.345 -0.411 0.000 1.257 167 W CB -0.381 28.925 29.460 -0.256 0.000 1.120 167 W HN 0.160 nan 8.180 nan 0.000 0.551 168 L N 1.051 122.251 121.223 -0.038 0.000 2.046 168 L HA -0.128 4.212 4.340 0.001 0.000 0.208 168 L C 2.404 179.219 176.870 -0.093 0.000 1.077 168 L CA 1.824 56.675 54.840 0.018 0.000 0.747 168 L CB -0.824 41.295 42.059 0.100 0.000 0.896 168 L HN -0.110 nan 8.230 nan 0.000 0.432 169 R N -0.380 120.047 120.500 -0.122 0.000 2.094 169 R HA -0.235 4.105 4.340 0.001 0.000 0.239 169 R C 2.393 178.578 176.300 -0.192 0.000 1.137 169 R CA 1.951 57.965 56.100 -0.144 0.000 0.943 169 R CB -0.770 29.447 30.300 -0.137 0.000 0.850 169 R HN 0.426 nan 8.270 nan 0.000 0.433 170 R N 0.169 120.499 120.500 -0.283 0.000 2.091 170 R HA -0.182 4.159 4.340 0.001 0.000 0.238 170 R C 2.030 178.225 176.300 -0.175 0.000 1.136 170 R CA 1.652 57.569 56.100 -0.305 0.000 0.959 170 R CB -0.204 29.795 30.300 -0.502 0.000 0.856 170 R HN 0.211 nan 8.270 nan 0.000 0.437 171 Y N 0.528 120.783 120.300 -0.076 0.000 2.263 171 Y HA -0.061 4.489 4.550 0.001 0.000 0.292 171 Y C 2.057 177.712 175.900 -0.409 0.000 1.130 171 Y CA 0.644 58.637 58.100 -0.179 0.000 1.179 171 Y CB -0.498 37.853 38.460 -0.182 0.000 0.998 171 Y HN 0.021 nan 8.280 nan 0.000 0.532 172 L N -0.220 120.879 121.223 -0.208 0.000 2.362 172 L HA -0.157 4.183 4.340 0.001 0.000 0.219 172 L C 2.298 179.021 176.870 -0.245 0.000 1.134 172 L CA 1.324 55.977 54.840 -0.311 0.000 0.807 172 L CB -0.232 41.637 42.059 -0.318 0.000 0.927 172 L HN 0.136 nan 8.230 nan 0.000 0.447 173 E N 0.453 120.549 120.200 -0.173 0.000 2.075 173 E HA -0.103 4.248 4.350 0.001 0.000 0.190 173 E C 1.824 178.365 176.600 -0.097 0.000 0.969 173 E CA 0.935 57.260 56.400 -0.126 0.000 0.815 173 E CB 0.023 29.659 29.700 -0.107 0.000 0.776 173 E HN 0.238 nan 8.360 nan 0.000 0.457 174 N N 0.078 118.742 118.700 -0.060 0.000 2.043 174 N HA -0.083 4.657 4.740 0.001 0.000 0.193 174 N C 1.106 176.611 175.510 -0.009 0.000 1.037 174 N CA 1.743 54.805 53.050 0.020 0.000 0.851 174 N CB -0.545 38.037 38.487 0.158 0.000 1.027 174 N HN 0.239 nan 8.380 nan 0.000 0.422 175 G N 0.477 109.164 108.800 -0.190 0.000 3.949 175 G HA2 0.078 4.038 3.960 0.001 0.000 0.295 175 G HA3 0.078 4.038 3.960 0.001 0.000 0.295 175 G C 0.843 175.543 174.900 -0.334 0.000 1.286 175 G CA -0.360 44.543 45.100 -0.328 0.000 1.171 175 G HN 0.382 nan 8.290 nan 0.000 0.586 176 K N -0.189 120.093 120.400 -0.197 0.000 2.211 176 K HA -0.108 4.212 4.320 0.001 0.000 0.204 176 K C 1.483 178.017 176.600 -0.111 0.000 1.047 176 K CA 1.357 57.550 56.287 -0.157 0.000 0.935 176 K CB 0.080 32.520 32.500 -0.101 0.000 0.728 176 K HN 0.365 nan 8.250 nan 0.000 0.452 177 E N 0.536 120.686 120.200 -0.083 0.000 2.158 177 E HA -0.082 4.268 4.350 0.001 0.000 0.191 177 E C 1.727 178.296 176.600 -0.052 0.000 0.982 177 E CA 1.586 57.959 56.400 -0.045 0.000 0.823 177 E CB 0.238 29.928 29.700 -0.017 0.000 0.766 177 E HN 0.648 nan 8.360 nan 0.000 0.468 178 T N -2.372 112.130 114.554 -0.087 0.000 2.990 178 T HA 0.179 4.529 4.350 0.001 0.000 0.250 178 T C 1.637 176.230 174.700 -0.178 0.000 1.041 178 T CA -0.083 61.955 62.100 -0.104 0.000 1.010 178 T CB 0.150 68.993 68.868 -0.041 0.000 1.003 178 T HN -0.005 nan 8.240 nan 0.000 0.499 179 L N -0.550 120.559 121.223 -0.190 0.000 2.537 179 L HA 0.414 4.755 4.340 0.001 0.000 0.224 179 L C 2.682 179.551 176.870 -0.001 0.000 1.065 179 L CA 0.286 55.039 54.840 -0.144 0.000 0.860 179 L CB 0.105 41.968 42.059 -0.325 0.000 1.086 179 L HN 0.167 nan 8.230 nan 0.000 0.482 180 Q N -0.115 119.664 119.800 -0.034 0.000 2.226 180 Q HA 0.060 4.401 4.340 0.001 0.000 0.199 180 Q C 1.121 177.181 176.000 0.100 0.000 0.945 180 Q CA 0.410 56.245 55.803 0.053 0.000 0.861 180 Q CB 0.448 29.176 28.738 -0.017 0.000 0.953 180 Q HN 0.035 nan 8.270 nan 0.000 0.490 181 R N 0.731 121.263 120.500 0.053 0.000 2.491 181 R HA 0.389 4.729 4.340 0.001 0.000 0.283 181 R C -1.285 175.084 176.300 0.115 0.000 1.072 181 R CA 0.354 56.496 56.100 0.069 0.000 1.048 181 R CB 0.634 30.956 30.300 0.035 0.000 0.983 181 R HN 0.211 nan 8.270 nan 0.000 0.450 182 A N 3.930 126.838 122.820 0.146 0.000 2.304 182 A HA 0.244 4.564 4.320 0.001 0.000 0.323 182 A C -0.914 176.780 177.584 0.183 0.000 1.195 182 A CA -0.759 51.412 52.037 0.222 0.000 0.826 182 A CB 0.995 20.140 19.000 0.243 0.000 1.184 182 A HN 0.711 nan 8.150 nan 0.000 0.496 183 D N 3.337 123.872 120.400 0.224 0.000 2.343 183 D HA 0.374 5.015 4.640 0.001 0.000 0.255 183 D C -2.332 174.036 176.300 0.113 0.000 1.187 183 D CA -0.843 53.254 54.000 0.161 0.000 0.875 183 D CB 0.959 41.866 40.800 0.178 0.000 1.136 183 D HN 0.197 nan 8.370 nan 0.000 0.469 184 P HA 0.215 nan 4.420 nan 0.000 0.275 184 P C -2.598 174.723 177.300 0.035 0.000 1.227 184 P CA -1.360 61.753 63.100 0.022 0.000 0.781 184 P CB 0.192 31.917 31.700 0.042 0.000 0.906 185 P HA 0.184 nan 4.420 nan 0.000 0.276 185 P C -0.559 176.824 177.300 0.139 0.000 1.243 185 P CA -0.101 63.068 63.100 0.114 0.000 0.768 185 P CB 0.430 32.085 31.700 -0.076 0.000 0.856 186 K N 2.327 122.851 120.400 0.207 0.000 2.292 186 K HA 0.248 4.568 4.320 0.001 0.000 0.290 186 K C 0.183 176.960 176.600 0.294 0.000 1.083 186 K CA -0.106 56.314 56.287 0.222 0.000 0.918 186 K CB -0.002 32.630 32.500 0.220 0.000 1.089 186 K HN 0.482 nan 8.250 nan 0.000 0.473 187 T N 1.176 115.880 114.554 0.250 0.000 2.824 187 T HA 0.417 4.768 4.350 0.001 0.000 0.280 187 T C -0.484 174.392 174.700 0.294 0.000 0.995 187 T CA -0.993 61.225 62.100 0.198 0.000 1.009 187 T CB 1.072 70.005 68.868 0.109 0.000 0.955 187 T HN 0.634 nan 8.240 nan 0.000 0.452 188 H N -0.042 119.141 119.070 0.189 0.000 3.086 188 H HA 0.490 5.047 4.556 0.001 0.000 0.353 188 H C -1.733 173.750 175.328 0.259 0.000 1.134 188 H CA -0.939 55.206 56.048 0.161 0.000 1.248 188 H CB 0.504 30.319 29.762 0.088 0.000 1.878 188 H HN 0.499 nan 8.280 nan 0.000 0.527 189 V N 2.825 122.939 119.914 0.333 0.000 2.439 189 V HA 0.381 4.501 4.120 0.001 0.000 0.282 189 V C 0.797 177.183 176.094 0.486 0.000 1.039 189 V CA -0.301 62.265 62.300 0.444 0.000 0.913 189 V CB 1.330 33.464 31.823 0.518 0.000 0.983 189 V HN 0.988 nan 8.190 nan 0.000 0.460 190 T N 0.726 115.574 114.554 0.489 0.000 2.925 190 T HA 0.434 4.785 4.350 0.001 0.000 0.285 190 T C -0.413 174.559 174.700 0.452 0.000 1.021 190 T CA -0.618 61.732 62.100 0.416 0.000 1.042 190 T CB 1.262 70.249 68.868 0.198 0.000 1.037 190 T HN 0.731 nan 8.240 nan 0.000 0.481 191 H N 0.833 120.079 119.070 0.292 0.000 2.580 191 H HA 0.253 4.810 4.556 0.001 0.000 0.322 191 H C -0.923 174.399 175.328 -0.011 0.000 1.082 191 H CA -0.373 55.675 56.048 -0.001 0.000 1.383 191 H CB 0.514 30.359 29.762 0.138 0.000 1.450 191 H HN 0.880 nan 8.280 nan 0.000 0.505 192 H N 5.936 124.775 119.070 -0.385 0.000 2.651 192 H HA 0.252 4.808 4.556 0.001 0.000 0.252 192 H C -2.700 172.387 175.328 -0.402 0.000 1.365 192 H CA -1.919 53.942 56.048 -0.311 0.000 1.539 192 H CB 0.644 30.316 29.762 -0.150 0.000 1.621 192 H HN 0.527 nan 8.280 nan 0.000 0.526 193 P HA -0.030 nan 4.420 nan 0.000 0.276 193 P C 0.746 177.998 177.300 -0.081 0.000 1.243 193 P CA -0.087 62.851 63.100 -0.270 0.000 0.768 193 P CB 1.591 33.101 31.700 -0.318 0.000 0.856 194 V N 0.578 120.459 119.914 -0.055 0.000 2.908 194 V HA 0.240 4.360 4.120 0.001 0.000 0.240 194 V C 0.702 176.772 176.094 -0.039 0.000 1.117 194 V CA 0.663 62.955 62.300 -0.014 0.000 1.133 194 V CB -0.026 31.779 31.823 -0.030 0.000 0.857 194 V HN 0.508 nan 8.190 nan 0.000 0.478 195 S N 0.866 116.531 115.700 -0.058 0.000 2.595 195 S HA 0.437 4.908 4.470 0.001 0.000 0.281 195 S C -0.376 174.155 174.600 -0.116 0.000 1.117 195 S CA 0.108 58.272 58.200 -0.060 0.000 0.873 195 S CB 1.863 65.064 63.200 0.003 0.000 1.108 195 S HN 0.606 nan 8.310 nan 0.000 0.477 196 D N 0.958 121.227 120.400 -0.218 0.000 2.338 196 D HA 0.132 4.772 4.640 0.001 0.000 0.239 196 D C 0.699 176.728 176.300 -0.452 0.000 1.095 196 D CA 0.753 54.561 54.000 -0.319 0.000 0.888 196 D CB -0.218 40.369 40.800 -0.354 0.000 0.899 196 D HN 0.675 nan 8.370 nan 0.000 0.525 197 H N -0.955 118.097 119.070 -0.030 0.000 2.824 197 H HA 0.358 4.915 4.556 0.001 0.000 0.238 197 H C 0.044 175.349 175.328 -0.038 0.000 0.931 197 H CA -0.228 55.804 56.048 -0.028 0.000 1.090 197 H CB 0.888 30.635 29.762 -0.025 0.000 1.433 197 H HN -0.020 nan 8.280 nan 0.000 0.437 198 E N 0.361 120.592 120.200 0.052 0.000 2.367 198 E HA 0.691 5.042 4.350 0.001 0.000 0.273 198 E C -1.179 175.380 176.600 -0.069 0.000 0.903 198 E CA -0.962 55.429 56.400 -0.015 0.000 0.764 198 E CB 3.019 32.708 29.700 -0.019 0.000 1.252 198 E HN 0.246 nan 8.360 nan 0.000 0.446 199 A N 1.073 123.827 122.820 -0.111 0.000 2.313 199 A HA 0.798 5.119 4.320 0.001 0.000 0.323 199 A C -0.640 176.825 177.584 -0.199 0.000 1.133 199 A CA -0.499 51.444 52.037 -0.157 0.000 0.847 199 A CB 1.667 20.564 19.000 -0.172 0.000 1.308 199 A HN 0.437 nan 8.150 nan 0.000 0.475 200 T N 1.438 115.862 114.554 -0.218 0.000 2.840 200 T HA 0.508 4.859 4.350 0.001 0.000 0.287 200 T C -0.788 173.759 174.700 -0.255 0.000 0.991 200 T CA -0.112 61.838 62.100 -0.251 0.000 0.964 200 T CB 0.452 69.169 68.868 -0.252 0.000 0.954 200 T HN 0.435 nan 8.240 nan 0.000 0.438 201 L N 3.468 124.481 121.223 -0.350 0.000 2.272 201 L HA 0.597 4.937 4.340 0.001 0.000 0.289 201 L C 0.458 177.224 176.870 -0.174 0.000 1.032 201 L CA -0.742 53.908 54.840 -0.316 0.000 0.810 201 L CB 1.191 42.882 42.059 -0.612 0.000 1.205 201 L HN 0.359 nan 8.230 nan 0.000 0.422 202 R N 2.813 123.394 120.500 0.136 0.000 2.320 202 R HA 0.345 4.685 4.340 0.001 0.000 0.319 202 R C -1.028 175.608 176.300 0.559 0.000 0.969 202 R CA -0.425 55.856 56.100 0.301 0.000 0.857 202 R CB 1.251 31.674 30.300 0.206 0.000 1.160 202 R HN 0.696 nan 8.270 nan 0.000 0.491 203 c N 6.384 125.391 118.600 0.679 0.000 2.482 203 c HA 0.423 4.993 4.570 0.001 0.000 0.378 203 c C -0.670 173.640 174.090 0.367 0.000 1.284 203 c CA -0.524 56.149 56.329 0.572 0.000 1.826 203 c CB -0.610 42.178 42.510 0.463 0.000 2.473 203 c HN 0.849 nan 8.230 nan 0.000 0.562 204 W N 3.933 125.326 121.300 0.156 0.000 2.570 204 W HA 0.634 5.294 4.660 0.001 0.000 0.337 204 W C -0.123 176.419 176.519 0.038 0.000 1.067 204 W CA -0.234 57.154 57.345 0.072 0.000 1.229 204 W CB 1.526 30.899 29.460 -0.145 0.000 1.355 204 W HN 0.905 nan 8.180 nan 0.000 0.555 205 A N 4.179 127.216 122.820 0.361 0.000 2.456 205 A HA 0.781 5.101 4.320 0.001 0.000 0.288 205 A C -1.619 176.311 177.584 0.578 0.000 1.042 205 A CA -0.638 51.634 52.037 0.391 0.000 0.738 205 A CB 0.410 19.579 19.000 0.281 0.000 1.266 205 A HN 0.829 nan 8.150 nan 0.000 0.407 206 L N -0.558 120.962 121.223 0.495 0.000 2.469 206 L HA 0.988 5.329 4.340 0.001 0.000 0.256 206 L C 0.499 177.481 176.870 0.186 0.000 1.006 206 L CA -0.184 54.827 54.840 0.285 0.000 0.832 206 L CB 1.976 44.202 42.059 0.278 0.000 1.421 206 L HN 2.021 nan 8.230 nan 0.000 0.410 207 G N 0.969 109.722 108.800 -0.079 0.000 2.248 207 G HA2 -0.194 3.766 3.960 0.001 0.000 0.263 207 G HA3 -0.194 3.766 3.960 0.001 0.000 0.263 207 G C -0.619 174.308 174.900 0.044 0.000 1.082 207 G CA 0.434 45.511 45.100 -0.039 0.000 0.863 207 G HN 1.202 nan 8.290 nan 0.000 0.495 208 F N -1.716 118.294 119.950 0.100 0.000 2.577 208 F HA 0.871 5.398 4.527 0.001 0.000 0.318 208 F C -0.554 175.461 175.800 0.358 0.000 1.065 208 F CA -2.547 55.506 58.000 0.089 0.000 0.929 208 F CB 1.554 40.451 39.000 -0.173 0.000 1.237 208 F HN 0.163 nan 8.300 nan 0.000 0.468 209 Y N 3.563 124.161 120.300 0.497 0.000 2.433 209 Y HA 0.605 5.156 4.550 0.001 0.000 0.337 209 Y C -2.857 173.405 175.900 0.604 0.000 1.026 209 Y CA -2.464 55.999 58.100 0.605 0.000 1.037 209 Y CB 2.546 41.203 38.460 0.329 0.000 1.245 209 Y HN 0.507 nan 8.280 nan 0.000 0.443 210 P HA 0.235 nan 4.420 nan 0.000 0.307 210 P C -0.207 177.167 177.300 0.123 0.000 1.306 210 P CA 0.111 63.101 63.100 -0.185 0.000 0.742 210 P CB 0.861 32.372 31.700 -0.315 0.000 1.349 211 A N -1.464 121.066 122.820 -0.484 0.000 2.209 211 A HA -0.045 4.276 4.320 0.001 0.000 0.212 211 A C 1.049 178.523 177.584 -0.184 0.000 1.158 211 A CA 0.761 52.475 52.037 -0.538 0.000 0.742 211 A CB -1.024 17.377 19.000 -0.998 0.000 0.790 211 A HN 0.505 nan 8.150 nan 0.000 0.472 212 E N 0.406 120.458 120.200 -0.247 0.000 2.217 212 E HA 0.523 4.873 4.350 0.001 0.000 0.279 212 E C -0.666 175.641 176.600 -0.488 0.000 1.068 212 E CA 0.127 56.346 56.400 -0.301 0.000 0.882 212 E CB 0.006 29.536 29.700 -0.284 0.000 1.039 212 E HN 0.427 nan 8.360 nan 0.000 0.418 213 I N 2.749 123.130 120.570 -0.315 0.000 2.882 213 I HA 0.390 4.560 4.170 0.001 0.000 0.298 213 I C -1.510 174.505 176.117 -0.171 0.000 1.462 213 I CA -0.247 60.876 61.300 -0.295 0.000 1.000 213 I CB 2.236 40.046 38.000 -0.317 0.000 1.340 213 I HN 0.422 nan 8.210 nan 0.000 0.462 214 T N 6.825 121.298 114.554 -0.135 0.000 2.879 214 T HA 0.545 4.896 4.350 0.001 0.000 0.290 214 T C -0.908 173.747 174.700 -0.076 0.000 0.993 214 T CA -0.417 61.628 62.100 -0.092 0.000 0.975 214 T CB 1.300 70.122 68.868 -0.077 0.000 0.981 214 T HN 0.310 nan 8.240 nan 0.000 0.439 215 L N 4.070 125.255 121.223 -0.064 0.000 2.305 215 L HA 0.663 5.003 4.340 0.001 0.000 0.284 215 L C 0.521 177.362 176.870 -0.048 0.000 1.013 215 L CA -0.803 53.999 54.840 -0.064 0.000 0.819 215 L CB 1.555 43.590 42.059 -0.039 0.000 1.227 215 L HN 0.743 nan 8.230 nan 0.000 0.417 216 T N -1.949 112.552 114.554 -0.088 0.000 2.908 216 T HA 0.585 4.936 4.350 0.001 0.000 0.290 216 T C -1.221 173.401 174.700 -0.130 0.000 1.034 216 T CA -0.690 61.383 62.100 -0.046 0.000 1.010 216 T CB 1.607 70.441 68.868 -0.058 0.000 1.068 216 T HN 0.374 nan 8.240 nan 0.000 0.481 217 W N 1.265 122.606 121.300 0.068 0.000 2.471 217 W HA 0.484 5.145 4.660 0.001 0.000 0.318 217 W C -0.066 176.519 176.519 0.110 0.000 1.034 217 W CA -0.659 56.766 57.345 0.134 0.000 1.224 217 W CB 1.866 31.427 29.460 0.168 0.000 1.335 217 W HN 0.612 nan 8.180 nan 0.000 0.452 218 Q N 2.771 122.756 119.800 0.309 0.000 2.293 218 Q HA 0.345 4.686 4.340 0.001 0.000 0.261 218 Q C 0.030 176.048 176.000 0.031 0.000 0.960 218 Q CA -1.055 54.813 55.803 0.108 0.000 0.882 218 Q CB 2.196 30.901 28.738 -0.054 0.000 1.275 218 Q HN 0.342 nan 8.270 nan 0.000 0.445 219 R N 2.785 123.216 120.500 -0.115 0.000 2.891 219 R HA 0.040 4.381 4.340 0.001 0.000 0.248 219 R C -1.029 175.114 176.300 -0.262 0.000 1.439 219 R CA 0.070 55.896 56.100 -0.458 0.000 1.288 219 R CB -0.604 29.534 30.300 -0.270 0.000 1.212 219 R HN 0.686 nan 8.270 nan 0.000 0.605 220 D N 2.441 122.708 120.400 -0.221 0.000 2.812 220 D HA -0.206 4.435 4.640 0.001 0.000 0.237 220 D C 0.840 177.106 176.300 -0.057 0.000 1.162 220 D CA 1.408 55.348 54.000 -0.099 0.000 0.740 220 D CB -0.923 39.821 40.800 -0.093 0.000 1.000 220 D HN 0.878 nan 8.370 nan 0.000 0.416 221 G N -0.239 108.536 108.800 -0.042 0.000 3.211 221 G HA2 -0.316 3.645 3.960 0.001 0.000 0.206 221 G HA3 -0.316 3.645 3.960 0.001 0.000 0.206 221 G C 0.064 174.925 174.900 -0.064 0.000 1.418 221 G CA 0.016 45.092 45.100 -0.039 0.000 0.958 221 G HN 0.575 nan 8.290 nan 0.000 0.567 222 E N 2.112 122.280 120.200 -0.053 0.000 2.283 222 E HA 0.437 4.788 4.350 0.001 0.000 0.278 222 E C -0.854 175.728 176.600 -0.030 0.000 1.027 222 E CA -0.417 55.956 56.400 -0.044 0.000 0.843 222 E CB 0.535 30.218 29.700 -0.027 0.000 1.062 222 E HN 0.401 nan 8.360 nan 0.000 0.401 223 D N 3.004 123.389 120.400 -0.025 0.000 2.345 223 D HA 0.022 4.663 4.640 0.001 0.000 0.247 223 D C -0.210 176.129 176.300 0.065 0.000 1.108 223 D CA 0.225 54.236 54.000 0.018 0.000 0.894 223 D CB 0.676 41.469 40.800 -0.011 0.000 1.203 223 D HN 0.226 nan 8.370 nan 0.000 0.430 224 Q N 1.230 121.114 119.800 0.140 0.000 3.181 224 Q HA 0.077 4.418 4.340 0.001 0.000 0.293 224 Q C -0.248 175.815 176.000 0.106 0.000 1.406 224 Q CA -0.015 55.873 55.803 0.142 0.000 1.026 224 Q CB -0.033 28.843 28.738 0.229 0.000 1.630 224 Q HN 0.455 nan 8.270 nan 0.000 0.553 225 T N 1.352 115.944 114.554 0.064 0.000 4.508 225 T HA 0.028 4.378 4.350 0.001 0.000 0.232 225 T C 0.634 175.348 174.700 0.024 0.000 1.027 225 T CA 0.168 62.292 62.100 0.041 0.000 0.999 225 T CB -0.044 68.835 68.868 0.019 0.000 1.402 225 T HN 0.446 nan 8.240 nan 0.000 1.003 226 Q N 0.336 120.152 119.800 0.027 0.000 2.172 226 Q HA 0.045 4.385 4.340 0.001 0.000 0.159 226 Q C 0.385 176.384 176.000 -0.002 0.000 0.653 226 Q CA 0.298 56.105 55.803 0.008 0.000 0.896 226 Q CB -0.389 28.353 28.738 0.007 0.000 1.149 226 Q HN 0.166 nan 8.270 nan 0.000 0.333 227 D N 1.475 121.878 120.400 0.004 0.000 2.403 227 D HA 0.005 4.646 4.640 0.001 0.000 0.227 227 D C -0.231 176.042 176.300 -0.045 0.000 0.995 227 D CA 1.329 55.314 54.000 -0.025 0.000 0.928 227 D CB -0.143 40.640 40.800 -0.027 0.000 0.887 227 D HN 0.451 nan 8.370 nan 0.000 0.529 228 T N -1.028 113.519 114.554 -0.012 0.000 2.747 228 T HA 0.202 4.553 4.350 0.001 0.000 0.301 228 T C 0.150 174.827 174.700 -0.038 0.000 0.952 228 T CA -0.832 61.266 62.100 -0.004 0.000 0.983 228 T CB 1.308 70.230 68.868 0.089 0.000 0.930 228 T HN -0.013 nan 8.240 nan 0.000 0.494 229 E N 3.088 123.249 120.200 -0.065 0.000 2.029 229 E HA 0.268 4.619 4.350 0.001 0.000 0.276 229 E C -0.951 175.505 176.600 -0.240 0.000 1.163 229 E CA -0.627 55.702 56.400 -0.119 0.000 0.909 229 E CB 0.187 29.844 29.700 -0.071 0.000 1.046 229 E HN 0.547 nan 8.360 nan 0.000 0.406 230 L N 6.309 127.383 121.223 -0.248 0.000 2.313 230 L HA 0.350 4.691 4.340 0.001 0.000 0.283 230 L C -0.667 175.962 176.870 -0.402 0.000 1.013 230 L CA -0.807 53.846 54.840 -0.310 0.000 0.816 230 L CB 1.552 43.518 42.059 -0.156 0.000 1.236 230 L HN 0.368 nan 8.230 nan 0.000 0.419 231 V N 1.419 120.975 119.914 -0.597 0.000 2.973 231 V HA 0.575 4.695 4.120 0.001 0.000 0.314 231 V C 0.065 175.984 176.094 -0.292 0.000 1.066 231 V CA -0.847 61.146 62.300 -0.512 0.000 1.021 231 V CB 1.465 32.822 31.823 -0.776 0.000 1.076 231 V HN 0.887 nan 8.190 nan 0.000 0.462 232 E N 0.972 121.056 120.200 -0.193 0.000 2.338 232 E HA 0.231 4.581 4.350 0.001 0.000 0.272 232 E C -0.345 176.214 176.600 -0.070 0.000 1.029 232 E CA -0.466 55.866 56.400 -0.113 0.000 0.872 232 E CB 0.907 30.557 29.700 -0.084 0.000 1.015 232 E HN 0.885 nan 8.360 nan 0.000 0.417 233 T N 5.188 119.723 114.554 -0.032 0.000 2.867 233 T HA 0.054 4.404 4.350 0.001 0.000 0.297 233 T C 0.132 174.863 174.700 0.051 0.000 0.989 233 T CA 0.167 62.295 62.100 0.046 0.000 1.159 233 T CB -0.003 68.897 68.868 0.053 0.000 0.928 233 T HN 0.414 nan 8.240 nan 0.000 0.538 234 R N 3.320 123.883 120.500 0.106 0.000 2.637 234 R HA 0.581 4.922 4.340 0.001 0.000 0.291 234 R C -3.121 173.292 176.300 0.188 0.000 0.963 234 R CA -2.540 53.629 56.100 0.115 0.000 0.901 234 R CB 1.035 31.391 30.300 0.094 0.000 1.160 234 R HN 0.261 nan 8.270 nan 0.000 0.457 235 P HA 0.055 nan 4.420 nan 0.000 0.276 235 P C -0.030 177.298 177.300 0.046 0.000 1.235 235 P CA -0.094 63.118 63.100 0.187 0.000 0.772 235 P CB 1.588 33.397 31.700 0.180 0.000 0.871 236 A N 3.371 126.160 122.820 -0.052 0.000 2.014 236 A HA 0.236 4.556 4.320 0.001 0.000 0.218 236 A C 1.677 179.243 177.584 -0.031 0.000 1.163 236 A CA 1.644 53.656 52.037 -0.042 0.000 0.652 236 A CB -1.192 17.753 19.000 -0.090 0.000 0.808 236 A HN 0.688 nan 8.150 nan 0.000 0.449 237 G N -0.614 108.153 108.800 -0.054 0.000 2.229 237 G HA2 -0.177 3.784 3.960 0.001 0.000 0.189 237 G HA3 -0.177 3.784 3.960 0.001 0.000 0.189 237 G C 0.014 174.885 174.900 -0.049 0.000 1.000 237 G CA 0.509 45.590 45.100 -0.032 0.000 0.663 237 G HN 0.838 nan 8.290 nan 0.000 0.493 238 D N -0.216 120.134 120.400 -0.083 0.000 2.891 238 D HA 0.345 4.986 4.640 0.001 0.000 0.312 238 D C 0.956 177.189 176.300 -0.112 0.000 1.354 238 D CA -0.176 53.778 54.000 -0.077 0.000 0.838 238 D CB 0.003 40.768 40.800 -0.058 0.000 1.117 238 D HN 0.444 nan 8.370 nan 0.000 0.473 239 R N -0.310 120.104 120.500 -0.143 0.000 3.954 239 R HA -0.165 4.175 4.340 0.001 0.000 0.422 239 R C -0.815 175.259 176.300 -0.376 0.000 1.091 239 R CA 1.536 57.541 56.100 -0.159 0.000 1.168 239 R CB -2.245 28.018 30.300 -0.061 0.000 1.752 239 R HN 0.528 nan 8.270 nan 0.000 0.547 240 T N -2.197 112.048 114.554 -0.514 0.000 2.942 240 T HA 0.773 5.124 4.350 0.001 0.000 0.289 240 T C -0.057 174.103 174.700 -0.901 0.000 1.044 240 T CA -0.794 60.928 62.100 -0.630 0.000 1.023 240 T CB 1.759 70.462 68.868 -0.275 0.000 1.123 240 T HN 0.140 nan 8.240 nan 0.000 0.512 241 F N -0.278 119.425 119.950 -0.410 0.000 2.598 241 F HA 0.673 5.200 4.527 0.001 0.000 0.327 241 F C 0.382 175.536 175.800 -1.077 0.000 1.057 241 F CA -1.169 56.485 58.000 -0.578 0.000 0.957 241 F CB 2.118 40.915 39.000 -0.339 0.000 1.278 241 F HN 0.489 nan 8.300 nan 0.000 0.484 242 Q N 0.948 120.593 119.800 -0.259 0.000 2.421 242 Q HA 0.628 4.968 4.340 0.001 0.000 0.280 242 Q C -1.440 174.745 176.000 0.310 0.000 1.085 242 Q CA -1.301 54.508 55.803 0.011 0.000 0.807 242 Q CB 3.798 32.599 28.738 0.104 0.000 1.405 242 Q HN 0.560 nan 8.270 nan 0.000 0.419 243 K N 1.568 122.208 120.400 0.401 0.000 2.587 243 K HA 0.505 4.825 4.320 0.001 0.000 0.276 243 K C -2.132 174.569 176.600 0.170 0.000 0.956 243 K CA -0.624 55.807 56.287 0.240 0.000 0.857 243 K CB 1.937 34.600 32.500 0.272 0.000 1.431 243 K HN 0.749 nan 8.250 nan 0.000 0.420 244 W N 1.268 122.483 121.300 -0.141 0.000 3.372 244 W HA 0.748 5.409 4.660 0.001 0.000 0.315 244 W C -2.147 174.307 176.519 -0.109 0.000 1.223 244 W CA -0.864 56.335 57.345 -0.243 0.000 1.202 244 W CB 0.915 29.965 29.460 -0.684 0.000 1.367 244 W HN 0.668 nan 8.180 nan 0.000 0.531 245 A N 2.307 125.262 122.820 0.225 0.000 2.331 245 A HA 0.892 5.213 4.320 0.001 0.000 0.320 245 A C -1.045 176.803 177.584 0.440 0.000 1.138 245 A CA -0.534 51.623 52.037 0.201 0.000 0.790 245 A CB 1.244 20.414 19.000 0.282 0.000 1.206 245 A HN 1.287 nan 8.150 nan 0.000 0.470 246 A N 1.403 124.369 122.820 0.244 0.000 2.355 246 A HA 0.751 5.072 4.320 0.001 0.000 0.317 246 A C -0.968 176.540 177.584 -0.127 0.000 1.094 246 A CA -0.625 51.490 52.037 0.131 0.000 0.764 246 A CB 1.467 20.666 19.000 0.332 0.000 1.230 246 A HN 1.899 nan 8.150 nan 0.000 0.448 247 V N 3.486 123.166 119.914 -0.389 0.000 2.638 247 V HA 0.517 4.638 4.120 0.001 0.000 0.306 247 V C -0.853 174.987 176.094 -0.423 0.000 1.052 247 V CA -0.498 61.551 62.300 -0.419 0.000 0.885 247 V CB 2.077 33.565 31.823 -0.558 0.000 0.999 247 V HN 0.762 nan 8.190 nan 0.000 0.424 248 V N 7.728 127.467 119.914 -0.292 0.000 2.356 248 V HA 0.371 4.491 4.120 0.001 0.000 0.258 248 V C 0.203 176.121 176.094 -0.294 0.000 1.065 248 V CA -0.081 62.068 62.300 -0.252 0.000 0.935 248 V CB 0.778 32.509 31.823 -0.154 0.000 1.061 248 V HN 0.801 nan 8.190 nan 0.000 0.484 249 V N 3.974 123.670 119.914 -0.363 0.000 2.667 249 V HA 0.748 4.868 4.120 0.001 0.000 0.308 249 V C -2.630 173.354 176.094 -0.184 0.000 1.048 249 V CA -2.919 59.154 62.300 -0.379 0.000 0.928 249 V CB 1.821 33.202 31.823 -0.737 0.000 1.004 249 V HN 0.580 nan 8.190 nan 0.000 0.444 250 P HA 0.148 nan 4.420 nan 0.000 0.269 250 P C 0.002 177.294 177.300 -0.014 0.000 1.209 250 P CA 0.272 63.360 63.100 -0.021 0.000 0.776 250 P CB 0.510 32.225 31.700 0.025 0.000 0.876 251 S N 1.399 117.096 115.700 -0.006 0.000 2.549 251 S HA 0.367 4.837 4.470 0.001 0.000 0.286 251 S C 1.463 176.078 174.600 0.026 0.000 1.314 251 S CA 1.160 59.358 58.200 -0.004 0.000 1.062 251 S CB -1.063 62.132 63.200 -0.007 0.000 0.865 251 S HN 0.835 nan 8.310 nan 0.000 0.498 252 G N 4.434 113.256 108.800 0.037 0.000 2.729 252 G HA2 -0.227 3.733 3.960 0.001 0.000 0.216 252 G HA3 -0.227 3.733 3.960 0.001 0.000 0.216 252 G C -0.109 174.845 174.900 0.089 0.000 1.252 252 G CA 0.133 45.271 45.100 0.063 0.000 0.751 252 G HN 0.699 nan 8.290 nan 0.000 0.527 253 E N 2.039 122.295 120.200 0.093 0.000 1.842 253 E HA 0.412 4.762 4.350 0.001 0.000 0.278 253 E C 0.801 177.512 176.600 0.184 0.000 1.171 253 E CA 0.234 56.720 56.400 0.142 0.000 1.127 253 E CB 0.132 29.924 29.700 0.153 0.000 1.100 253 E HN 0.774 nan 8.360 nan 0.000 0.456 254 E N 0.723 121.034 120.200 0.185 0.000 2.434 254 E HA -0.036 4.315 4.350 0.001 0.000 0.207 254 E C 1.069 177.863 176.600 0.322 0.000 0.929 254 E CA 0.044 56.567 56.400 0.204 0.000 1.001 254 E CB 0.407 30.194 29.700 0.144 0.000 1.016 254 E HN 0.191 nan 8.360 nan 0.000 0.502 255 Q N 0.586 120.555 119.800 0.281 0.000 2.360 255 Q HA 0.146 4.486 4.340 0.001 0.000 0.202 255 Q C 1.596 177.732 176.000 0.227 0.000 0.915 255 Q CA 0.259 56.218 55.803 0.260 0.000 0.943 255 Q CB 0.205 29.057 28.738 0.189 0.000 1.064 255 Q HN 0.242 nan 8.270 nan 0.000 0.511 256 R N -0.286 120.353 120.500 0.233 0.000 2.090 256 R HA -0.023 4.318 4.340 0.001 0.000 0.228 256 R C 0.123 176.468 176.300 0.075 0.000 1.110 256 R CA 0.711 56.867 56.100 0.094 0.000 0.973 256 R CB 0.071 30.360 30.300 -0.019 0.000 0.869 256 R HN 0.169 nan 8.270 nan 0.000 0.440 257 Y N 0.860 121.307 120.300 0.246 0.000 2.304 257 Y HA 0.114 4.665 4.550 0.001 0.000 0.328 257 Y C 0.564 176.787 175.900 0.539 0.000 1.123 257 Y CA -0.315 58.020 58.100 0.390 0.000 1.218 257 Y CB 1.418 40.090 38.460 0.353 0.000 1.207 257 Y HN -0.050 nan 8.280 nan 0.000 0.495 258 T N -0.262 114.623 114.554 0.552 0.000 2.861 258 T HA 0.411 4.762 4.350 0.001 0.000 0.287 258 T C -0.965 173.663 174.700 -0.119 0.000 1.003 258 T CA -0.863 61.385 62.100 0.247 0.000 0.977 258 T CB 0.992 70.001 68.868 0.235 0.000 0.996 258 T HN 0.751 nan 8.240 nan 0.000 0.448 259 c N 4.352 122.603 118.600 -0.581 0.000 2.255 259 c HA 0.594 5.164 4.570 0.001 0.000 0.326 259 c C -0.444 173.487 174.090 -0.266 0.000 1.258 259 c CA -0.342 55.467 56.329 -0.868 0.000 1.676 259 c CB -1.662 40.107 42.510 -1.234 0.000 2.314 259 c HN 1.005 nan 8.230 nan 0.000 0.509 260 H N 3.200 122.073 119.070 -0.329 0.000 2.517 260 H HA 0.518 5.075 4.556 0.001 0.000 0.317 260 H C -0.194 175.041 175.328 -0.155 0.000 1.080 260 H CA -0.080 55.860 56.048 -0.179 0.000 1.301 260 H CB 1.269 30.959 29.762 -0.120 0.000 1.425 260 H HN 0.492 nan 8.280 nan 0.000 0.471 261 V N 4.601 124.481 119.914 -0.057 0.000 2.417 261 V HA 0.323 4.444 4.120 0.001 0.000 0.291 261 V C -0.264 175.812 176.094 -0.029 0.000 1.024 261 V CA -0.798 61.469 62.300 -0.054 0.000 0.861 261 V CB 1.348 33.135 31.823 -0.060 0.000 0.985 261 V HN 0.726 nan 8.190 nan 0.000 0.436 262 Q N 3.570 123.353 119.800 -0.028 0.000 2.309 262 Q HA 0.616 4.957 4.340 0.001 0.000 0.270 262 Q C -1.312 174.674 176.000 -0.024 0.000 1.023 262 Q CA -0.535 55.255 55.803 -0.020 0.000 0.758 262 Q CB 2.746 31.466 28.738 -0.031 0.000 1.247 262 Q HN 0.902 nan 8.270 nan 0.000 0.455 263 H N -0.003 119.016 119.070 -0.085 0.000 3.046 263 H HA 0.088 4.645 4.556 0.001 0.000 0.361 263 H C 0.146 175.456 175.328 -0.030 0.000 1.235 263 H CA -0.383 55.614 56.048 -0.085 0.000 1.146 263 H CB 1.993 31.682 29.762 -0.121 0.000 1.859 263 H HN 0.674 nan 8.280 nan 0.000 0.548 264 E N 1.850 122.109 120.200 0.098 0.000 2.204 264 E HA -0.112 4.238 4.350 0.001 0.000 0.195 264 E C 1.643 178.364 176.600 0.203 0.000 0.990 264 E CA 1.189 57.666 56.400 0.128 0.000 0.821 264 E CB -0.173 29.582 29.700 0.091 0.000 0.750 264 E HN 0.845 nan 8.360 nan 0.000 0.477 265 G N 0.871 109.868 108.800 0.328 0.000 2.471 265 G HA2 -0.098 3.862 3.960 0.001 0.000 0.219 265 G HA3 -0.098 3.862 3.960 0.001 0.000 0.219 265 G C 0.769 175.729 174.900 0.100 0.000 1.125 265 G CA 0.086 45.290 45.100 0.174 0.000 0.775 265 G HN 0.092 nan 8.290 nan 0.000 0.548 266 L N 0.954 122.237 121.223 0.100 0.000 2.281 266 L HA 0.258 4.598 4.340 0.001 0.000 0.285 266 L C -1.252 175.645 176.870 0.045 0.000 1.074 266 L CA -1.713 53.161 54.840 0.056 0.000 0.817 266 L CB 1.812 43.897 42.059 0.044 0.000 1.168 266 L HN -0.050 nan 8.230 nan 0.000 0.434 267 P HA -0.046 nan 4.420 nan 0.000 0.216 267 P C -0.430 176.878 177.300 0.014 0.000 1.153 267 P CA 1.228 64.343 63.100 0.024 0.000 0.844 267 P CB 0.304 32.016 31.700 0.020 0.000 0.787 268 K N -0.764 119.640 120.400 0.008 0.000 2.378 268 K HA 0.423 4.743 4.320 0.001 0.000 0.252 268 K C -2.738 173.855 176.600 -0.012 0.000 0.931 268 K CA -2.386 53.900 56.287 -0.002 0.000 0.794 268 K CB 1.384 33.880 32.500 -0.007 0.000 1.181 268 K HN -0.202 nan 8.250 nan 0.000 0.425 269 P HA -0.013 nan 4.420 nan 0.000 0.262 269 P C -0.993 176.260 177.300 -0.078 0.000 1.182 269 P CA 0.201 63.282 63.100 -0.032 0.000 0.761 269 P CB 0.429 32.120 31.700 -0.014 0.000 0.795 270 L N 2.836 123.998 121.223 -0.101 0.000 2.307 270 L HA 0.405 4.746 4.340 0.001 0.000 0.284 270 L C 0.408 177.126 176.870 -0.254 0.000 1.023 270 L CA -0.356 54.404 54.840 -0.135 0.000 0.810 270 L CB 1.623 43.637 42.059 -0.075 0.000 1.231 270 L HN 0.250 nan 8.230 nan 0.000 0.423 271 T N 4.350 118.727 114.554 -0.294 0.000 2.771 271 T HA 0.691 5.041 4.350 0.001 0.000 0.281 271 T C -0.497 174.097 174.700 -0.177 0.000 0.982 271 T CA -0.345 61.518 62.100 -0.395 0.000 0.978 271 T CB 1.067 69.672 68.868 -0.438 0.000 0.930 271 T HN 0.168 nan 8.240 nan 0.000 0.447 272 L N 3.470 124.608 121.223 -0.142 0.000 2.436 272 L HA 0.562 4.903 4.340 0.001 0.000 0.268 272 L C 0.199 177.082 176.870 0.022 0.000 0.974 272 L CA -0.633 54.183 54.840 -0.040 0.000 0.826 272 L CB 2.095 44.147 42.059 -0.013 0.000 1.291 272 L HN 0.461 nan 8.230 nan 0.000 0.406 273 R N 0.500 121.075 120.500 0.125 0.000 2.705 273 R HA 0.425 4.765 4.340 0.001 0.000 0.246 273 R C -1.240 175.270 176.300 0.350 0.000 1.142 273 R CA -0.788 55.486 56.100 0.290 0.000 1.114 273 R CB 0.907 31.365 30.300 0.263 0.000 1.256 273 R HN 0.564 nan 8.270 nan 0.000 0.536 274 W N 1.398 122.863 121.300 0.275 0.000 2.238 274 W HA 0.116 4.777 4.660 0.001 0.000 0.321 274 W C -0.570 176.014 176.519 0.109 0.000 1.293 274 W CA 0.061 57.529 57.345 0.205 0.000 1.204 274 W CB 0.680 30.260 29.460 0.200 0.000 1.167 274 W HN 0.279 nan 8.180 nan 0.000 0.553 275 E N 6.962 126.673 120.200 -0.814 0.000 2.156 275 E HA 0.378 4.729 4.350 0.001 0.000 0.279 275 E C -1.973 173.667 176.600 -1.601 0.000 0.965 275 E CA -2.046 53.831 56.400 -0.872 0.000 0.789 275 E CB 0.926 30.375 29.700 -0.419 0.000 1.098 275 E HN 0.172 nan 8.360 nan 0.000 0.397 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.449 63.100 -1.085 0.000 0.800 276 P CB 0.000 31.425 31.700 -0.459 0.000 0.726