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 1d7d_1_A DATA FIRST_RESID 2 DATA SEQUENCE SASQFTDPTT GFQFTGITDP VHDVTYGFVF PPLATSGAQS TEFIGEVVAP DATA SEQUENCE IASKWIGIAL GGAMNNDLLL VAWANGNQIV SSTRWATGYV QPTAYTGTAT DATA SEQUENCE LTTLPETTIN STHWKWVFRC QGCTEWNNGG GIDVTSQGVL AWAFSNVAVD DATA SEQUENCE DPSDPQSTFS EHTDFGFFGI DYSTAHSANY QNYLN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.699 174.600 0.165 0.000 1.055 2 S CA 0.000 58.303 58.200 0.172 0.000 1.107 2 S CB 0.000 63.263 63.200 0.105 0.000 0.593 3 A N 2.338 125.296 122.820 0.230 0.000 2.366 3 A HA 0.828 5.149 4.320 0.001 0.000 0.249 3 A C 0.497 178.172 177.584 0.152 0.000 1.084 3 A CA 0.093 52.243 52.037 0.188 0.000 0.794 3 A CB 0.166 19.356 19.000 0.317 0.000 1.034 3 A HN 1.445 nan 8.150 nan 0.000 0.491 4 S N 0.239 116.045 115.700 0.177 0.000 2.651 4 S HA 0.557 5.027 4.470 0.001 0.000 0.279 4 S C -0.930 173.825 174.600 0.258 0.000 1.148 4 S CA -0.911 57.395 58.200 0.176 0.000 0.837 4 S CB 0.958 64.238 63.200 0.133 0.000 1.138 4 S HN 0.730 nan 8.310 nan 0.000 0.478 5 Q N 0.505 120.425 119.800 0.200 0.000 2.293 5 Q HA 0.620 4.960 4.340 0.001 0.000 0.251 5 Q C -0.995 175.168 176.000 0.271 0.000 0.930 5 Q CA -0.263 55.646 55.803 0.176 0.000 0.893 5 Q CB 0.757 29.558 28.738 0.106 0.000 1.215 5 Q HN 0.670 nan 8.270 nan 0.000 0.425 6 F N -2.330 117.692 119.950 0.120 0.000 2.668 6 F HA 0.576 5.103 4.527 0.001 0.000 0.309 6 F C -1.172 174.702 175.800 0.124 0.000 1.117 6 F CA -1.022 57.038 58.000 0.099 0.000 0.951 6 F CB 1.316 40.362 39.000 0.077 0.000 1.323 6 F HN 0.177 nan 8.300 nan 0.000 0.451 7 T N 1.389 116.100 114.554 0.261 0.000 2.797 7 T HA 0.202 4.553 4.350 0.001 0.000 0.279 7 T C -1.179 173.681 174.700 0.268 0.000 0.991 7 T CA -0.526 61.662 62.100 0.146 0.000 0.979 7 T CB 1.276 70.197 68.868 0.087 0.000 0.943 7 T HN 0.751 nan 8.240 nan 0.000 0.444 8 D N 4.164 124.703 120.400 0.231 0.000 2.401 8 D HA 0.048 4.688 4.640 0.001 0.000 0.254 8 D C -1.307 175.044 176.300 0.086 0.000 1.192 8 D CA -1.733 52.390 54.000 0.206 0.000 0.885 8 D CB 1.475 42.385 40.800 0.182 0.000 1.147 8 D HN 0.149 nan 8.370 nan 0.000 0.478 9 P HA -0.094 nan 4.420 nan 0.000 0.219 9 P C 1.210 178.512 177.300 0.003 0.000 1.150 9 P CA 0.927 64.042 63.100 0.026 0.000 0.814 9 P CB 0.265 31.967 31.700 0.004 0.000 0.787 10 T N -0.346 114.196 114.554 -0.020 0.000 2.770 10 T HA -0.079 4.271 4.350 0.001 0.000 0.258 10 T C 1.902 176.574 174.700 -0.046 0.000 1.039 10 T CA 2.355 64.431 62.100 -0.039 0.000 1.143 10 T CB -1.179 67.650 68.868 -0.064 0.000 0.866 10 T HN 0.307 nan 8.240 nan 0.000 0.428 11 T N -1.054 113.444 114.554 -0.092 0.000 3.054 11 T HA 0.336 4.686 4.350 0.001 0.000 0.259 11 T C 1.976 176.699 174.700 0.039 0.000 1.092 11 T CA 1.018 63.035 62.100 -0.138 0.000 1.121 11 T CB -0.353 68.189 68.868 -0.542 0.000 0.912 11 T HN 0.572 nan 8.240 nan 0.000 0.489 12 G N 1.021 109.850 108.800 0.048 0.000 2.189 12 G HA2 -0.235 3.725 3.960 0.001 0.000 0.267 12 G HA3 -0.235 3.725 3.960 0.001 0.000 0.267 12 G C -0.062 174.900 174.900 0.103 0.000 0.975 12 G CA 0.052 45.207 45.100 0.092 0.000 0.644 12 G HN 0.517 nan 8.290 nan 0.000 0.537 13 F N 1.535 121.265 119.950 -0.366 0.000 2.572 13 F HA 0.351 4.878 4.527 0.001 0.000 0.370 13 F C 1.265 176.614 175.800 -0.751 0.000 1.103 13 F CA -0.337 57.137 58.000 -0.877 0.000 1.286 13 F CB 0.500 38.722 39.000 -1.295 0.000 1.105 13 F HN 0.177 nan 8.300 nan 0.000 0.583 14 Q N 3.252 122.735 119.800 -0.529 0.000 2.331 14 Q HA 0.441 4.781 4.340 0.001 0.000 0.257 14 Q C -1.223 174.423 176.000 -0.591 0.000 0.957 14 Q CA -0.279 55.301 55.803 -0.372 0.000 0.923 14 Q CB 1.208 29.892 28.738 -0.091 0.000 1.212 14 Q HN 0.412 nan 8.270 nan 0.000 0.443 15 F N -0.165 119.498 119.950 -0.479 0.000 2.618 15 F HA 0.499 5.027 4.527 0.001 0.000 0.332 15 F C 0.346 175.876 175.800 -0.450 0.000 1.061 15 F CA -0.780 56.895 58.000 -0.541 0.000 0.974 15 F CB 2.086 40.507 39.000 -0.965 0.000 1.310 15 F HN 0.169 nan 8.300 nan 0.000 0.491 16 T N 0.648 115.289 114.554 0.144 0.000 2.792 16 T HA 0.742 5.092 4.350 0.001 0.000 0.280 16 T C -0.084 174.892 174.700 0.461 0.000 0.990 16 T CA -0.539 61.717 62.100 0.261 0.000 0.960 16 T CB 1.361 70.397 68.868 0.280 0.000 0.939 16 T HN 1.006 nan 8.240 nan 0.000 0.439 17 G N 2.056 111.160 108.800 0.507 0.000 2.356 17 G HA2 0.568 4.528 3.960 0.001 0.000 0.281 17 G HA3 0.568 4.528 3.960 0.001 0.000 0.281 17 G C -1.915 173.056 174.900 0.119 0.000 1.246 17 G CA -0.411 44.944 45.100 0.424 0.000 0.889 17 G HN 0.961 nan 8.290 nan 0.000 0.486 18 I N -3.012 117.460 120.570 -0.162 0.000 3.191 18 I HA 0.848 5.019 4.170 0.001 0.000 0.313 18 I C -0.840 175.113 176.117 -0.273 0.000 1.193 18 I CA -1.024 60.110 61.300 -0.277 0.000 0.968 18 I CB 2.245 39.965 38.000 -0.468 0.000 1.262 18 I HN 0.426 nan 8.210 nan 0.000 0.456 19 T N 1.531 115.925 114.554 -0.266 0.000 2.786 19 T HA 0.277 4.628 4.350 0.001 0.000 0.283 19 T C -0.893 173.690 174.700 -0.195 0.000 0.992 19 T CA -0.099 61.839 62.100 -0.269 0.000 0.954 19 T CB 0.909 69.598 68.868 -0.298 0.000 0.934 19 T HN 0.766 nan 8.240 nan 0.000 0.440 20 D N 4.750 125.020 120.400 -0.216 0.000 2.358 20 D HA 0.126 4.767 4.640 0.001 0.000 0.258 20 D C -1.027 175.141 176.300 -0.220 0.000 1.223 20 D CA -1.942 51.928 54.000 -0.216 0.000 0.886 20 D CB 1.106 41.626 40.800 -0.467 0.000 1.120 20 D HN 0.130 nan 8.370 nan 0.000 0.482 21 P HA -0.096 nan 4.420 nan 0.000 0.229 21 P C 1.264 178.425 177.300 -0.232 0.000 1.160 21 P CA 0.220 63.217 63.100 -0.171 0.000 0.777 21 P CB 0.408 32.037 31.700 -0.118 0.000 0.814 22 V N 0.554 120.284 119.914 -0.307 0.000 2.323 22 V HA -0.138 3.982 4.120 0.001 0.000 0.244 22 V C 2.264 177.928 176.094 -0.717 0.000 1.041 22 V CA 1.694 63.689 62.300 -0.508 0.000 1.025 22 V CB -1.313 30.150 31.823 -0.600 0.000 0.656 22 V HN 0.242 nan 8.190 nan 0.000 0.451 23 H N -1.091 117.721 119.070 -0.430 0.000 2.652 23 H HA 0.185 4.742 4.556 0.001 0.000 0.274 23 H C 0.109 175.220 175.328 -0.360 0.000 1.021 23 H CA 0.148 55.876 56.048 -0.533 0.000 1.187 23 H CB 0.247 29.357 29.762 -1.087 0.000 1.505 23 H HN 0.405 nan 8.280 nan 0.000 0.530 24 D N 1.215 121.463 120.400 -0.252 0.000 2.708 24 D HA -0.138 4.503 4.640 0.001 0.000 0.236 24 D C -0.293 175.858 176.300 -0.249 0.000 1.146 24 D CA 0.329 54.198 54.000 -0.218 0.000 0.662 24 D CB -1.326 39.384 40.800 -0.150 0.000 1.059 24 D HN 0.117 nan 8.370 nan 0.000 0.428 25 V N 0.846 120.555 119.914 -0.342 0.000 2.407 25 V HA 0.267 4.388 4.120 0.001 0.000 0.278 25 V C 0.917 176.641 176.094 -0.616 0.000 1.037 25 V CA -0.211 61.785 62.300 -0.506 0.000 0.900 25 V CB 2.024 33.497 31.823 -0.583 0.000 0.983 25 V HN 0.032 nan 8.190 nan 0.000 0.459 26 T N 5.224 119.402 114.554 -0.628 0.000 2.799 26 T HA 0.571 4.922 4.350 0.001 0.000 0.286 26 T C -0.889 173.405 174.700 -0.678 0.000 0.973 26 T CA 0.012 61.773 62.100 -0.565 0.000 1.035 26 T CB 0.377 68.945 68.868 -0.501 0.000 0.932 26 T HN 0.452 nan 8.240 nan 0.000 0.469 27 Y N 1.003 121.171 120.300 -0.221 0.000 2.328 27 Y HA 0.623 5.174 4.550 0.001 0.000 0.336 27 Y C 0.668 176.495 175.900 -0.121 0.000 0.960 27 Y CA -0.920 57.106 58.100 -0.122 0.000 1.134 27 Y CB 1.938 40.497 38.460 0.165 0.000 1.166 27 Y HN 0.819 nan 8.280 nan 0.000 0.464 28 G N 2.519 111.095 108.800 -0.373 0.000 2.571 28 G HA2 0.742 4.702 3.960 0.001 0.000 0.304 28 G HA3 0.742 4.702 3.960 0.001 0.000 0.304 28 G C -1.924 172.510 174.900 -0.777 0.000 1.314 28 G CA -0.706 44.171 45.100 -0.370 0.000 0.975 28 G HN 0.350 nan 8.290 nan 0.000 0.485 29 F N 0.223 120.334 119.950 0.267 0.000 2.569 29 F HA 0.700 5.228 4.527 0.001 0.000 0.312 29 F C -0.199 175.814 175.800 0.354 0.000 1.109 29 F CA -1.024 57.145 58.000 0.281 0.000 0.919 29 F CB 2.728 41.883 39.000 0.259 0.000 1.211 29 F HN 0.440 nan 8.300 nan 0.000 0.446 30 V N 3.699 123.824 119.914 0.352 0.000 2.888 30 V HA 0.659 4.780 4.120 0.001 0.000 0.309 30 V C -1.767 174.425 176.094 0.164 0.000 1.114 30 V CA -0.779 61.708 62.300 0.311 0.000 0.940 30 V CB 2.013 33.951 31.823 0.192 0.000 1.021 30 V HN 0.577 nan 8.190 nan 0.000 0.426 31 F N 5.887 125.940 119.950 0.171 0.000 2.538 31 F HA 0.767 5.295 4.527 0.001 0.000 0.325 31 F C -2.083 173.615 175.800 -0.169 0.000 1.066 31 F CA -2.433 55.559 58.000 -0.014 0.000 0.946 31 F CB 1.794 40.605 39.000 -0.316 0.000 1.199 31 F HN 0.331 nan 8.300 nan 0.000 0.473 32 P HA 0.162 nan 4.420 nan 0.000 0.272 32 P C -2.662 174.658 177.300 0.035 0.000 1.240 32 P CA -1.354 61.441 63.100 -0.509 0.000 0.791 32 P CB -0.196 31.119 31.700 -0.641 0.000 0.978 33 P HA -0.005 nan 4.420 nan 0.000 0.263 33 P C 0.001 177.257 177.300 -0.072 0.000 1.175 33 P CA 0.577 63.678 63.100 0.001 0.000 0.761 33 P CB 0.119 31.803 31.700 -0.027 0.000 0.794 34 L N 1.787 122.867 121.223 -0.239 0.000 2.514 34 L HA 0.139 4.479 4.340 0.001 0.000 0.280 34 L C 1.066 177.849 176.870 -0.144 0.000 1.223 34 L CA -0.111 54.552 54.840 -0.295 0.000 0.864 34 L CB 0.033 41.847 42.059 -0.409 0.000 1.118 34 L HN 0.413 nan 8.230 nan 0.000 0.494 35 A N 1.606 124.362 122.820 -0.107 0.000 2.322 35 A HA 0.414 4.734 4.320 0.001 0.000 0.269 35 A C 0.949 178.493 177.584 -0.066 0.000 1.094 35 A CA 0.113 52.108 52.037 -0.069 0.000 0.807 35 A CB 0.728 19.698 19.000 -0.050 0.000 1.047 35 A HN 0.876 nan 8.150 nan 0.000 0.487 36 T N -1.796 112.728 114.554 -0.049 0.000 3.039 36 T HA 0.120 4.470 4.350 0.001 0.000 0.250 36 T C 0.519 175.198 174.700 -0.036 0.000 1.052 36 T CA 0.893 62.967 62.100 -0.044 0.000 1.125 36 T CB -0.283 68.563 68.868 -0.036 0.000 0.908 36 T HN 0.832 nan 8.240 nan 0.000 0.473 37 S N 0.763 116.444 115.700 -0.031 0.000 2.667 37 S HA 0.750 5.220 4.470 0.001 0.000 0.304 37 S C 0.353 174.938 174.600 -0.024 0.000 1.135 37 S CA -0.442 57.743 58.200 -0.025 0.000 1.125 37 S CB 0.943 64.131 63.200 -0.020 0.000 0.996 37 S HN 1.157 nan 8.310 nan 0.000 0.474 38 G N 1.753 110.538 108.800 -0.025 0.000 2.352 38 G HA2 0.401 4.362 3.960 0.001 0.000 0.324 38 G HA3 0.401 4.362 3.960 0.001 0.000 0.324 38 G C -0.277 174.609 174.900 -0.025 0.000 1.249 38 G CA -0.499 44.588 45.100 -0.022 0.000 1.053 38 G HN 1.400 nan 8.290 nan 0.000 0.492 39 A N -0.332 122.477 122.820 -0.019 0.000 2.366 39 A HA 0.624 4.945 4.320 0.001 0.000 0.249 39 A C 0.688 178.260 177.584 -0.020 0.000 1.084 39 A CA 0.319 52.344 52.037 -0.020 0.000 0.794 39 A CB 0.285 19.277 19.000 -0.013 0.000 1.034 39 A HN 0.730 nan 8.150 nan 0.000 0.491 40 Q N 0.559 120.347 119.800 -0.021 0.000 2.317 40 Q HA 0.270 4.611 4.340 0.001 0.000 0.229 40 Q C 0.604 176.610 176.000 0.009 0.000 0.984 40 Q CA -0.146 55.650 55.803 -0.013 0.000 0.911 40 Q CB 0.971 29.701 28.738 -0.012 0.000 1.217 40 Q HN 0.796 nan 8.270 nan 0.000 0.501 41 S N 0.006 115.719 115.700 0.022 0.000 2.573 41 S HA 0.036 4.507 4.470 0.001 0.000 0.277 41 S C 0.728 175.374 174.600 0.077 0.000 1.346 41 S CA 0.315 58.536 58.200 0.036 0.000 1.034 41 S CB 0.268 63.471 63.200 0.004 0.000 0.879 41 S HN 0.653 nan 8.310 nan 0.000 0.528 42 T N 0.425 115.029 114.554 0.084 0.000 3.134 42 T HA 0.290 4.641 4.350 0.001 0.000 0.260 42 T C 0.222 175.025 174.700 0.172 0.000 1.027 42 T CA -0.351 61.820 62.100 0.120 0.000 0.913 42 T CB -0.445 68.477 68.868 0.091 0.000 1.046 42 T HN 0.793 nan 8.240 nan 0.000 0.553 43 E N 0.985 121.274 120.200 0.149 0.000 2.299 43 E HA 0.700 5.050 4.350 0.001 0.000 0.260 43 E C -0.827 175.878 176.600 0.175 0.000 0.944 43 E CA -1.316 55.157 56.400 0.120 0.000 0.815 43 E CB 1.553 31.310 29.700 0.095 0.000 1.252 43 E HN 0.337 nan 8.360 nan 0.000 0.418 44 F N -1.321 118.656 119.950 0.045 0.000 2.741 44 F HA 0.630 5.157 4.527 0.001 0.000 0.313 44 F C -1.717 174.111 175.800 0.047 0.000 1.153 44 F CA -1.354 56.566 58.000 -0.133 0.000 0.931 44 F CB 0.919 39.444 39.000 -0.791 0.000 1.335 44 F HN 0.346 nan 8.300 nan 0.000 0.460 45 I N 1.243 121.975 120.570 0.270 0.000 2.441 45 I HA 0.741 4.911 4.170 0.001 0.000 0.295 45 I C 0.190 176.266 176.117 -0.069 0.000 0.994 45 I CA -0.750 60.530 61.300 -0.033 0.000 1.144 45 I CB 1.837 39.790 38.000 -0.077 0.000 1.314 45 I HN 0.969 nan 8.210 nan 0.000 0.445 46 G N 3.984 112.275 108.800 -0.849 0.000 2.630 46 G HA2 0.743 4.704 3.960 0.001 0.000 0.296 46 G HA3 0.743 4.704 3.960 0.001 0.000 0.296 46 G C -1.636 172.518 174.900 -1.244 0.000 1.285 46 G CA -0.390 44.047 45.100 -1.105 0.000 0.958 46 G HN 0.665 nan 8.290 nan 0.000 0.479 47 E N -1.319 118.312 120.200 -0.948 0.000 2.366 47 E HA 0.598 4.949 4.350 0.001 0.000 0.278 47 E C -1.896 174.500 176.600 -0.340 0.000 0.923 47 E CA -0.886 55.139 56.400 -0.626 0.000 0.761 47 E CB 2.499 31.726 29.700 -0.788 0.000 1.231 47 E HN 0.323 nan 8.360 nan 0.000 0.443 48 V N 2.782 122.657 119.914 -0.066 0.000 2.444 48 V HA 0.351 4.472 4.120 0.001 0.000 0.294 48 V C -0.760 175.181 176.094 -0.254 0.000 1.022 48 V CA -0.764 61.455 62.300 -0.136 0.000 0.850 48 V CB 1.710 33.629 31.823 0.160 0.000 0.992 48 V HN 0.635 nan 8.190 nan 0.000 0.426 49 V N 4.459 124.122 119.914 -0.418 0.000 2.313 49 V HA 0.831 4.951 4.120 0.001 0.000 0.278 49 V C 0.287 176.096 176.094 -0.475 0.000 1.017 49 V CA -0.366 61.708 62.300 -0.376 0.000 0.823 49 V CB 1.283 32.918 31.823 -0.313 0.000 1.010 49 V HN 0.954 nan 8.190 nan 0.000 0.443 50 A N 7.057 129.495 122.820 -0.638 0.000 2.371 50 A HA 0.969 5.290 4.320 0.001 0.000 0.311 50 A C -2.988 174.321 177.584 -0.459 0.000 1.068 50 A CA -2.061 49.564 52.037 -0.686 0.000 0.744 50 A CB 1.873 20.134 19.000 -1.233 0.000 1.239 50 A HN 0.577 nan 8.150 nan 0.000 0.435 51 P HA 0.116 nan 4.420 nan 0.000 0.269 51 P C 1.045 178.262 177.300 -0.137 0.000 1.209 51 P CA -0.144 62.727 63.100 -0.382 0.000 0.776 51 P CB 0.305 31.844 31.700 -0.269 0.000 0.876 52 I N 0.032 120.571 120.570 -0.051 0.000 2.700 52 I HA -0.139 4.032 4.170 0.001 0.000 0.261 52 I C 1.676 177.886 176.117 0.154 0.000 1.219 52 I CA 1.362 62.771 61.300 0.182 0.000 1.463 52 I CB -0.901 37.170 38.000 0.118 0.000 1.092 52 I HN 0.167 nan 8.210 nan 0.000 0.452 53 A N 0.795 123.661 122.820 0.077 0.000 2.172 53 A HA 0.041 4.361 4.320 0.001 0.000 0.216 53 A C 1.508 179.165 177.584 0.123 0.000 1.154 53 A CA 0.603 52.695 52.037 0.092 0.000 0.701 53 A CB -0.650 18.401 19.000 0.086 0.000 0.789 53 A HN 0.485 nan 8.150 nan 0.000 0.465 54 S N 1.246 117.054 115.700 0.180 0.000 2.429 54 S HA 0.176 4.647 4.470 0.001 0.000 0.292 54 S C 0.862 175.545 174.600 0.138 0.000 1.183 54 S CA -0.377 57.882 58.200 0.099 0.000 1.088 54 S CB 0.799 64.105 63.200 0.177 0.000 1.018 54 S HN 0.310 nan 8.310 nan 0.000 0.511 55 K N 2.141 122.444 120.400 -0.162 0.000 2.186 55 K HA 0.098 4.418 4.320 0.001 0.000 0.202 55 K C 0.605 177.225 176.600 0.034 0.000 1.052 55 K CA 0.675 56.918 56.287 -0.074 0.000 0.965 55 K CB 0.170 32.577 32.500 -0.154 0.000 0.746 55 K HN 0.878 nan 8.250 nan 0.000 0.457 56 W N -0.342 120.859 121.300 -0.167 0.000 3.213 56 W HA 0.512 5.172 4.660 0.001 0.000 0.318 56 W C -1.424 175.108 176.519 0.023 0.000 1.248 56 W CA -0.937 56.386 57.345 -0.037 0.000 1.187 56 W CB 0.696 30.007 29.460 -0.249 0.000 1.403 56 W HN -0.391 nan 8.180 nan 0.000 0.556 57 I N 2.328 123.257 120.570 0.598 0.000 2.545 57 I HA 0.638 4.809 4.170 0.001 0.000 0.292 57 I C 0.326 176.865 176.117 0.704 0.000 1.040 57 I CA -0.581 61.038 61.300 0.532 0.000 1.068 57 I CB 1.460 39.775 38.000 0.526 0.000 1.251 57 I HN 0.667 nan 8.210 nan 0.000 0.424 58 G N 5.725 114.944 108.800 0.698 0.000 2.481 58 G HA2 0.812 4.773 3.960 0.001 0.000 0.315 58 G HA3 0.812 4.773 3.960 0.001 0.000 0.315 58 G C -1.148 174.061 174.900 0.514 0.000 1.231 58 G CA -0.455 45.000 45.100 0.592 0.000 0.968 58 G HN 0.422 nan 8.290 nan 0.000 0.482 59 I N 1.034 121.864 120.570 0.434 0.000 2.436 59 I HA 0.500 4.671 4.170 0.001 0.000 0.289 59 I C 0.251 176.502 176.117 0.223 0.000 1.010 59 I CA -0.909 60.629 61.300 0.396 0.000 1.098 59 I CB 2.319 40.667 38.000 0.581 0.000 1.266 59 I HN 0.541 nan 8.210 nan 0.000 0.434 60 A N 6.951 129.833 122.820 0.104 0.000 2.280 60 A HA 0.530 4.851 4.320 0.001 0.000 0.320 60 A C 0.686 178.261 177.584 -0.016 0.000 1.366 60 A CA -0.413 51.610 52.037 -0.024 0.000 0.938 60 A CB 0.251 19.197 19.000 -0.090 0.000 1.157 60 A HN 0.894 nan 8.150 nan 0.000 0.536 61 L N 2.348 123.568 121.223 -0.004 0.000 2.465 61 L HA 0.005 4.345 4.340 0.001 0.000 0.224 61 L C 2.061 179.061 176.870 0.218 0.000 1.145 61 L CA 1.206 56.125 54.840 0.132 0.000 0.834 61 L CB 0.149 42.392 42.059 0.307 0.000 0.944 61 L HN 0.805 nan 8.230 nan 0.000 0.451 62 G N -1.748 107.124 108.800 0.120 0.000 3.277 62 G HA2 0.338 4.298 3.960 0.001 0.000 0.243 62 G HA3 0.338 4.298 3.960 0.001 0.000 0.243 62 G C 1.160 176.104 174.900 0.074 0.000 1.107 62 G CA 0.402 45.635 45.100 0.221 0.000 0.771 62 G HN 0.374 nan 8.290 nan 0.000 0.544 63 G N -1.444 107.362 108.800 0.010 0.000 2.159 63 G HA2 0.198 4.159 3.960 0.001 0.000 0.256 63 G HA3 0.198 4.159 3.960 0.001 0.000 0.256 63 G C 0.315 175.268 174.900 0.089 0.000 0.977 63 G CA 0.473 45.593 45.100 0.034 0.000 0.652 63 G HN 1.601 nan 8.290 nan 0.000 0.531 64 A N -1.408 121.410 122.820 -0.003 0.000 2.593 64 A HA 0.857 5.178 4.320 0.001 0.000 0.290 64 A C 0.759 178.272 177.584 -0.118 0.000 1.126 64 A CA 0.458 52.490 52.037 -0.009 0.000 0.695 64 A CB 0.829 19.823 19.000 -0.010 0.000 1.290 64 A HN 0.739 nan 8.150 nan 0.000 0.414 65 M N 0.461 119.997 119.600 -0.107 0.000 2.156 65 M HA -0.016 4.465 4.480 0.001 0.000 0.264 65 M C -0.008 176.120 176.300 -0.287 0.000 1.067 65 M CA 1.268 56.481 55.300 -0.146 0.000 1.131 65 M CB -0.111 32.480 32.600 -0.015 0.000 1.368 65 M HN 0.715 nan 8.290 nan 0.000 0.416 66 N N 1.485 119.992 118.700 -0.322 0.000 2.456 66 N HA 0.164 4.905 4.740 0.001 0.000 0.296 66 N C -0.604 174.662 175.510 -0.407 0.000 1.102 66 N CA -0.214 52.600 53.050 -0.393 0.000 0.924 66 N CB 1.076 39.346 38.487 -0.362 0.000 1.186 66 N HN 0.236 nan 8.380 nan 0.000 0.492 67 N N 0.596 118.970 118.700 -0.543 0.000 2.776 67 N HA -0.146 4.594 4.740 0.001 0.000 0.249 67 N C -1.227 173.931 175.510 -0.587 0.000 1.111 67 N CA 1.135 53.999 53.050 -0.309 0.000 0.711 67 N CB -1.167 37.326 38.487 0.010 0.000 1.065 67 N HN 0.810 nan 8.380 nan 0.000 0.556 68 D N -1.495 118.066 120.400 -1.399 0.000 2.599 68 D HA 0.305 4.946 4.640 0.001 0.000 0.252 68 D C -0.388 174.863 176.300 -1.750 0.000 1.232 68 D CA -0.779 52.360 54.000 -1.434 0.000 0.819 68 D CB 0.552 40.904 40.800 -0.746 0.000 1.401 68 D HN -0.049 nan 8.370 nan 0.000 0.429 69 L N 0.332 120.439 121.223 -1.860 0.000 2.462 69 L HA 0.319 4.660 4.340 0.001 0.000 0.272 69 L C -0.798 175.728 176.870 -0.574 0.000 1.166 69 L CA 0.205 54.392 54.840 -1.088 0.000 0.880 69 L CB -0.161 41.183 42.059 -1.192 0.000 1.142 69 L HN 0.367 nan 8.230 nan 0.000 0.473 70 L N 6.285 127.308 121.223 -0.333 0.000 2.329 70 L HA 0.524 4.864 4.340 0.001 0.000 0.279 70 L C -0.687 176.197 176.870 0.022 0.000 1.014 70 L CA -0.730 54.045 54.840 -0.108 0.000 0.814 70 L CB 1.469 43.486 42.059 -0.070 0.000 1.257 70 L HN 0.488 nan 8.230 nan 0.000 0.424 71 L N 3.526 124.830 121.223 0.135 0.000 2.322 71 L HA 0.703 5.043 4.340 0.001 0.000 0.281 71 L C -0.671 176.322 176.870 0.205 0.000 1.014 71 L CA -0.839 54.107 54.840 0.177 0.000 0.815 71 L CB 2.053 44.259 42.059 0.244 0.000 1.247 71 L HN 0.284 nan 8.230 nan 0.000 0.421 72 V N 1.807 121.787 119.914 0.110 0.000 2.656 72 V HA 0.907 5.028 4.120 0.001 0.000 0.307 72 V C -0.250 175.747 176.094 -0.162 0.000 1.051 72 V CA -0.462 61.892 62.300 0.091 0.000 0.893 72 V CB 1.821 33.690 31.823 0.077 0.000 0.999 72 V HN 0.924 nan 8.190 nan 0.000 0.426 73 A N 3.657 126.402 122.820 -0.126 0.000 2.594 73 A HA 1.020 5.341 4.320 0.001 0.000 0.295 73 A C -1.859 175.578 177.584 -0.244 0.000 1.071 73 A CA -0.618 51.053 52.037 -0.611 0.000 0.685 73 A CB 1.801 20.113 19.000 -1.147 0.000 1.285 73 A HN 1.506 nan 8.150 nan 0.000 0.405 74 W N -0.764 120.153 121.300 -0.638 0.000 3.066 74 W HA 0.758 5.418 4.660 0.001 0.000 0.330 74 W C -0.370 175.530 176.519 -1.032 0.000 1.253 74 W CA -0.566 56.306 57.345 -0.788 0.000 1.187 74 W CB 0.994 30.227 29.460 -0.378 0.000 1.434 74 W HN 1.212 nan 8.180 nan 0.000 0.572 75 A N 2.346 124.580 122.820 -0.977 0.000 2.331 75 A HA 0.525 4.845 4.320 0.001 0.000 0.283 75 A C -0.804 176.649 177.584 -0.217 0.000 1.142 75 A CA -0.501 51.099 52.037 -0.727 0.000 0.812 75 A CB 0.532 19.040 19.000 -0.819 0.000 1.074 75 A HN 0.615 nan 8.150 nan 0.000 0.497 76 N N 1.601 120.207 118.700 -0.156 0.000 2.623 76 N HA 0.485 5.226 4.740 0.001 0.000 0.256 76 N C 0.663 176.141 175.510 -0.053 0.000 1.045 76 N CA 1.002 54.035 53.050 -0.028 0.000 0.863 76 N CB 0.607 39.116 38.487 0.037 0.000 1.182 76 N HN 1.324 nan 8.380 nan 0.000 0.523 77 G N 3.483 112.258 108.800 -0.042 0.000 2.591 77 G HA2 -0.387 3.573 3.960 0.001 0.000 0.298 77 G HA3 -0.387 3.573 3.960 0.001 0.000 0.298 77 G C 0.467 175.346 174.900 -0.035 0.000 1.195 77 G CA 0.512 45.595 45.100 -0.029 0.000 0.989 77 G HN 0.772 nan 8.290 nan 0.000 0.551 78 N N 1.643 120.328 118.700 -0.025 0.000 2.276 78 N HA 0.124 4.864 4.740 0.001 0.000 0.212 78 N C 0.445 175.938 175.510 -0.029 0.000 1.127 78 N CA 0.591 53.633 53.050 -0.014 0.000 0.834 78 N CB 0.447 38.934 38.487 0.001 0.000 1.014 78 N HN 0.813 nan 8.380 nan 0.000 0.491 79 Q N 0.163 119.921 119.800 -0.069 0.000 2.387 79 Q HA 0.470 4.810 4.340 0.001 0.000 0.273 79 Q C -0.699 175.177 176.000 -0.206 0.000 1.089 79 Q CA -0.870 54.873 55.803 -0.100 0.000 0.824 79 Q CB 2.493 31.173 28.738 -0.097 0.000 1.367 79 Q HN 0.089 nan 8.270 nan 0.000 0.443 80 I N 2.233 122.659 120.570 -0.240 0.000 2.342 80 I HA 0.233 4.403 4.170 0.001 0.000 0.291 80 I C -0.230 175.547 176.117 -0.567 0.000 1.010 80 I CA -0.457 60.556 61.300 -0.479 0.000 1.308 80 I CB 1.135 38.837 38.000 -0.497 0.000 1.400 80 I HN 0.341 nan 8.210 nan 0.000 0.488 81 V N 6.630 126.040 119.914 -0.841 0.000 2.394 81 V HA 0.549 4.670 4.120 0.001 0.000 0.282 81 V C 0.298 175.654 176.094 -1.229 0.000 1.031 81 V CA -0.249 61.484 62.300 -0.945 0.000 0.881 81 V CB 1.427 32.613 31.823 -1.061 0.000 0.982 81 V HN 0.969 nan 8.190 nan 0.000 0.451 82 S N 3.207 118.404 115.700 -0.837 0.000 2.618 82 S HA 0.965 5.436 4.470 0.001 0.000 0.277 82 S C -0.642 173.723 174.600 -0.391 0.000 1.138 82 S CA -0.424 57.325 58.200 -0.751 0.000 0.844 82 S CB 2.383 65.141 63.200 -0.737 0.000 1.127 82 S HN 1.177 nan 8.310 nan 0.000 0.474 83 S N -0.286 115.270 115.700 -0.239 0.000 2.567 83 S HA 0.726 5.196 4.470 0.001 0.000 0.270 83 S C -0.802 173.815 174.600 0.028 0.000 1.152 83 S CA -0.624 57.536 58.200 -0.066 0.000 0.835 83 S CB 0.909 64.088 63.200 -0.036 0.000 1.115 83 S HN 1.502 nan 8.310 nan 0.000 0.459 84 T N 0.651 115.261 114.554 0.093 0.000 2.799 84 T HA 0.789 5.139 4.350 0.001 0.000 0.286 84 T C -0.366 174.441 174.700 0.179 0.000 0.973 84 T CA -0.879 61.298 62.100 0.129 0.000 1.035 84 T CB 0.625 69.608 68.868 0.191 0.000 0.932 84 T HN 0.710 nan 8.240 nan 0.000 0.469 85 R N 1.671 122.258 120.500 0.145 0.000 2.888 85 R HA 0.542 4.883 4.340 0.001 0.000 0.264 85 R C -1.406 175.037 176.300 0.238 0.000 1.045 85 R CA -0.823 55.391 56.100 0.190 0.000 0.962 85 R CB 2.145 32.525 30.300 0.134 0.000 1.210 85 R HN 0.802 nan 8.270 nan 0.000 0.479 86 W N 0.015 121.335 121.300 0.033 0.000 3.256 86 W HA 0.614 5.275 4.660 0.001 0.000 0.324 86 W C -1.802 174.710 176.519 -0.012 0.000 1.196 86 W CA -0.457 56.891 57.345 0.004 0.000 1.206 86 W CB 2.387 31.914 29.460 0.112 0.000 1.385 86 W HN 0.660 nan 8.180 nan 0.000 0.522 87 A N 2.613 125.274 122.820 -0.264 0.000 2.331 87 A HA 0.716 5.037 4.320 0.001 0.000 0.320 87 A C -0.758 176.776 177.584 -0.082 0.000 1.138 87 A CA -0.373 51.597 52.037 -0.111 0.000 0.790 87 A CB 1.253 20.159 19.000 -0.156 0.000 1.206 87 A HN 0.314 nan 8.150 nan 0.000 0.470 88 T N 1.766 116.348 114.554 0.045 0.000 2.801 88 T HA 0.628 4.978 4.350 0.001 0.000 0.306 88 T C 0.567 175.241 174.700 -0.044 0.000 1.020 88 T CA 0.493 62.617 62.100 0.040 0.000 0.948 88 T CB 0.538 69.470 68.868 0.107 0.000 0.962 88 T HN 2.232 nan 8.240 nan 0.000 0.465 89 G N 1.967 110.686 108.800 -0.135 0.000 2.860 89 G HA2 -0.224 3.736 3.960 0.001 0.000 0.553 89 G HA3 -0.224 3.736 3.960 0.001 0.000 0.553 89 G C -0.757 174.022 174.900 -0.201 0.000 1.439 89 G CA -0.895 44.096 45.100 -0.182 0.000 0.879 89 G HN 0.672 nan 8.290 nan 0.000 0.545 90 Y N 0.626 120.919 120.300 -0.011 0.000 2.851 90 Y HA 0.424 4.974 4.550 0.001 0.000 0.369 90 Y C 1.413 177.303 175.900 -0.017 0.000 1.226 90 Y CA 0.289 58.382 58.100 -0.012 0.000 1.949 90 Y CB -0.450 38.007 38.460 -0.005 0.000 2.059 90 Y HN 0.894 nan 8.280 nan 0.000 0.420 91 V N -2.127 117.832 119.914 0.075 0.000 3.182 91 V HA 0.477 4.597 4.120 0.001 0.000 0.308 91 V C -0.260 175.816 176.094 -0.031 0.000 1.240 91 V CA -1.872 60.440 62.300 0.019 0.000 1.063 91 V CB 1.613 33.437 31.823 0.003 0.000 1.076 91 V HN 0.066 nan 8.190 nan 0.000 0.446 92 Q N 2.156 121.899 119.800 -0.096 0.000 2.804 92 Q HA 0.116 4.457 4.340 0.001 0.000 0.334 92 Q C -2.388 173.521 176.000 -0.152 0.000 1.105 92 Q CA 0.136 55.815 55.803 -0.207 0.000 1.128 92 Q CB -0.369 28.219 28.738 -0.251 0.000 0.972 92 Q HN 0.679 nan 8.270 nan 0.000 0.403 93 P HA 0.073 nan 4.420 nan 0.000 0.268 93 P C -0.860 176.416 177.300 -0.041 0.000 1.205 93 P CA -0.112 62.964 63.100 -0.040 0.000 0.771 93 P CB 0.967 32.675 31.700 0.014 0.000 0.858 94 T N -1.066 113.514 114.554 0.044 0.000 2.919 94 T HA 0.724 5.074 4.350 0.001 0.000 0.282 94 T C -0.070 174.697 174.700 0.111 0.000 1.020 94 T CA -1.085 61.041 62.100 0.043 0.000 0.994 94 T CB 0.814 69.704 68.868 0.036 0.000 1.180 94 T HN 0.332 nan 8.240 nan 0.000 0.566 95 A N 0.787 123.660 122.820 0.088 0.000 2.520 95 A HA 0.353 4.673 4.320 0.001 0.000 0.245 95 A C -0.240 177.449 177.584 0.174 0.000 1.072 95 A CA -0.324 51.785 52.037 0.119 0.000 0.761 95 A CB -0.854 18.186 19.000 0.066 0.000 1.004 95 A HN 0.793 nan 8.150 nan 0.000 0.499 96 Y N 2.687 123.041 120.300 0.090 0.000 2.511 96 Y HA 0.233 4.783 4.550 0.001 0.000 0.332 96 Y C 1.649 177.552 175.900 0.004 0.000 1.177 96 Y CA 0.940 59.088 58.100 0.080 0.000 1.422 96 Y CB 0.824 39.366 38.460 0.137 0.000 1.271 96 Y HN 0.736 nan 8.280 nan 0.000 0.550 97 T N 1.380 115.570 114.554 -0.606 0.000 3.069 97 T HA 0.372 4.723 4.350 0.001 0.000 0.252 97 T C 0.851 175.136 174.700 -0.691 0.000 1.053 97 T CA 0.139 61.942 62.100 -0.495 0.000 0.964 97 T CB -0.359 68.305 68.868 -0.341 0.000 1.005 97 T HN 0.715 nan 8.240 nan 0.000 0.532 98 G N 1.428 109.331 108.800 -1.496 0.000 2.508 98 G HA2 0.469 4.429 3.960 0.001 0.000 0.278 98 G HA3 0.469 4.429 3.960 0.001 0.000 0.278 98 G C -0.452 174.274 174.900 -0.288 0.000 1.389 98 G CA -0.629 43.947 45.100 -0.872 0.000 1.050 98 G HN 0.333 nan 8.290 nan 0.000 0.522 99 T N -0.165 114.418 114.554 0.049 0.000 2.891 99 T HA 0.606 4.956 4.350 0.001 0.000 0.315 99 T C -0.141 174.738 174.700 0.299 0.000 1.054 99 T CA -0.022 62.163 62.100 0.143 0.000 0.958 99 T CB 0.769 69.699 68.868 0.103 0.000 1.008 99 T HN 1.002 nan 8.240 nan 0.000 0.521 100 A N 2.680 125.692 122.820 0.320 0.000 2.456 100 A HA 0.661 4.982 4.320 0.001 0.000 0.288 100 A C -0.160 177.551 177.584 0.213 0.000 1.042 100 A CA -0.817 51.408 52.037 0.313 0.000 0.738 100 A CB 1.375 20.614 19.000 0.398 0.000 1.266 100 A HN 0.494 nan 8.150 nan 0.000 0.407 101 T N 3.325 117.969 114.554 0.151 0.000 2.791 101 T HA 0.490 4.841 4.350 0.001 0.000 0.288 101 T C -0.440 174.324 174.700 0.107 0.000 0.999 101 T CA -0.121 62.049 62.100 0.117 0.000 0.952 101 T CB 0.456 69.380 68.868 0.095 0.000 0.938 101 T HN 0.493 nan 8.240 nan 0.000 0.444 102 L N 3.803 125.096 121.223 0.118 0.000 2.260 102 L HA 0.421 4.761 4.340 0.001 0.000 0.289 102 L C 0.231 177.195 176.870 0.156 0.000 1.057 102 L CA -0.334 54.593 54.840 0.145 0.000 0.811 102 L CB 0.949 43.107 42.059 0.165 0.000 1.184 102 L HN 0.591 nan 8.230 nan 0.000 0.429 103 T N 1.209 115.863 114.554 0.167 0.000 2.792 103 T HA 0.234 4.584 4.350 0.001 0.000 0.280 103 T C 0.072 174.898 174.700 0.210 0.000 0.990 103 T CA -0.455 61.737 62.100 0.153 0.000 0.960 103 T CB 1.400 70.330 68.868 0.102 0.000 0.939 103 T HN 0.389 nan 8.240 nan 0.000 0.439 104 T N 4.866 119.565 114.554 0.241 0.000 2.779 104 T HA 0.327 4.677 4.350 0.001 0.000 0.296 104 T C 0.470 175.269 174.700 0.165 0.000 0.938 104 T CA -0.292 61.986 62.100 0.296 0.000 1.119 104 T CB -0.053 69.011 68.868 0.328 0.000 0.891 104 T HN 0.305 nan 8.240 nan 0.000 0.526 105 L N 6.005 127.298 121.223 0.117 0.000 2.399 105 L HA 0.288 4.628 4.340 0.001 0.000 0.266 105 L C -1.180 175.728 176.870 0.062 0.000 1.114 105 L CA -2.337 52.546 54.840 0.072 0.000 0.804 105 L CB 0.863 42.950 42.059 0.047 0.000 1.146 105 L HN 0.381 nan 8.230 nan 0.000 0.451 106 P HA -0.102 nan 4.420 nan 0.000 0.225 106 P C 0.683 177.986 177.300 0.006 0.000 1.148 106 P CA 0.795 63.917 63.100 0.036 0.000 0.779 106 P CB 0.259 31.981 31.700 0.035 0.000 0.780 107 E N -1.213 118.962 120.200 -0.042 0.000 2.418 107 E HA -0.022 4.329 4.350 0.001 0.000 0.197 107 E C 0.358 176.916 176.600 -0.070 0.000 1.026 107 E CA 0.455 56.782 56.400 -0.121 0.000 0.862 107 E CB -1.088 28.407 29.700 -0.342 0.000 0.799 107 E HN 0.158 nan 8.360 nan 0.000 0.518 108 T N 1.467 116.028 114.554 0.012 0.000 2.905 108 T HA 0.090 4.440 4.350 0.001 0.000 0.299 108 T C -0.048 174.704 174.700 0.087 0.000 1.024 108 T CA 0.569 62.730 62.100 0.102 0.000 1.151 108 T CB 0.471 69.464 68.868 0.207 0.000 0.987 108 T HN -0.031 nan 8.240 nan 0.000 0.535 109 T N 3.990 118.607 114.554 0.105 0.000 2.916 109 T HA 0.579 4.929 4.350 0.001 0.000 0.298 109 T C -0.447 174.335 174.700 0.136 0.000 1.031 109 T CA -0.562 61.589 62.100 0.085 0.000 0.993 109 T CB 1.039 69.931 68.868 0.040 0.000 1.045 109 T HN 0.414 nan 8.240 nan 0.000 0.454 110 I N 4.248 124.888 120.570 0.117 0.000 2.418 110 I HA 0.457 4.628 4.170 0.001 0.000 0.287 110 I C -0.171 176.012 176.117 0.109 0.000 1.008 110 I CA -0.694 60.694 61.300 0.148 0.000 1.104 110 I CB 1.570 39.643 38.000 0.121 0.000 1.264 110 I HN 0.689 nan 8.210 nan 0.000 0.438 111 N N 2.548 121.324 118.700 0.126 0.000 3.201 111 N HA 0.308 5.048 4.740 0.001 0.000 0.344 111 N C 0.588 176.153 175.510 0.092 0.000 1.465 111 N CA -0.448 52.657 53.050 0.092 0.000 0.731 111 N CB 0.313 38.849 38.487 0.082 0.000 1.677 111 N HN 0.348 nan 8.380 nan 0.000 0.631 112 S N -2.523 113.220 115.700 0.071 0.000 2.522 112 S HA -0.061 4.409 4.470 0.001 0.000 0.227 112 S C 1.140 175.767 174.600 0.046 0.000 0.986 112 S CA 1.297 59.529 58.200 0.053 0.000 0.929 112 S CB -1.139 62.083 63.200 0.037 0.000 0.769 112 S HN 0.840 nan 8.310 nan 0.000 0.529 113 T N -2.622 111.972 114.554 0.068 0.000 2.955 113 T HA 0.366 4.716 4.350 0.001 0.000 0.251 113 T C 0.096 174.670 174.700 -0.210 0.000 1.002 113 T CA -0.162 61.922 62.100 -0.027 0.000 0.970 113 T CB -0.087 68.809 68.868 0.046 0.000 1.091 113 T HN 0.486 nan 8.240 nan 0.000 0.495 114 H N -0.053 119.040 119.070 0.039 0.000 2.980 114 H HA 0.585 5.142 4.556 0.001 0.000 0.367 114 H C -1.277 174.134 175.328 0.137 0.000 1.206 114 H CA -1.355 54.702 56.048 0.014 0.000 1.126 114 H CB 1.171 30.894 29.762 -0.065 0.000 1.838 114 H HN 0.385 nan 8.280 nan 0.000 0.552 115 W N 1.366 122.740 121.300 0.124 0.000 2.573 115 W HA 0.601 5.261 4.660 0.001 0.000 0.326 115 W C -1.203 175.375 176.519 0.098 0.000 1.049 115 W CA -1.096 56.303 57.345 0.089 0.000 1.220 115 W CB 1.216 30.710 29.460 0.057 0.000 1.373 115 W HN 0.514 nan 8.180 nan 0.000 0.507 116 K N 3.634 124.211 120.400 0.294 0.000 2.521 116 K HA 0.220 4.541 4.320 0.001 0.000 0.248 116 K C -1.572 175.225 176.600 0.328 0.000 0.978 116 K CA -0.420 55.962 56.287 0.159 0.000 0.947 116 K CB 0.979 33.498 32.500 0.032 0.000 1.165 116 K HN 0.454 nan 8.250 nan 0.000 0.445 117 W N 6.125 127.540 121.300 0.191 0.000 2.308 117 W HA 0.349 5.010 4.660 0.001 0.000 0.311 117 W C -1.399 175.243 176.519 0.206 0.000 1.088 117 W CA -0.782 56.720 57.345 0.261 0.000 1.309 117 W CB 0.746 30.458 29.460 0.420 0.000 1.229 117 W HN 0.163 nan 8.180 nan 0.000 0.427 118 V N 9.543 129.463 119.914 0.010 0.000 2.370 118 V HA 0.495 4.615 4.120 0.001 0.000 0.283 118 V C -0.322 175.607 176.094 -0.275 0.000 1.023 118 V CA -0.645 61.521 62.300 -0.224 0.000 0.857 118 V CB 0.055 31.779 31.823 -0.167 0.000 0.985 118 V HN 0.294 nan 8.190 nan 0.000 0.443 119 F N 2.171 121.808 119.950 -0.522 0.000 2.613 119 F HA 0.788 5.315 4.527 0.001 0.000 0.314 119 F C -0.585 175.067 175.800 -0.248 0.000 1.075 119 F CA -1.397 56.325 58.000 -0.463 0.000 0.945 119 F CB 1.709 40.173 39.000 -0.893 0.000 1.310 119 F HN 0.384 nan 8.300 nan 0.000 0.467 120 R N 1.628 122.141 120.500 0.021 0.000 2.393 120 R HA 0.638 4.978 4.340 0.001 0.000 0.310 120 R C -1.849 174.476 176.300 0.043 0.000 0.968 120 R CA -0.511 55.573 56.100 -0.028 0.000 0.867 120 R CB 1.461 31.763 30.300 0.003 0.000 1.124 120 R HN 1.012 nan 8.270 nan 0.000 0.450 121 C N 5.348 124.551 119.300 -0.161 0.000 2.301 121 C HA 0.356 4.816 4.460 0.001 0.000 0.313 121 C C -0.406 174.482 174.990 -0.171 0.000 1.121 121 C CA -0.435 58.456 59.018 -0.213 0.000 1.507 121 C CB 0.572 27.952 27.740 -0.600 0.000 1.975 121 C HN 0.818 nan 8.230 nan 0.000 0.425 122 Q N 2.019 121.818 119.800 -0.002 0.000 2.235 122 Q HA 0.472 4.812 4.340 0.001 0.000 0.250 122 Q C 1.070 177.132 176.000 0.104 0.000 0.909 122 Q CA 0.553 56.387 55.803 0.052 0.000 0.910 122 Q CB 1.380 30.162 28.738 0.072 0.000 1.223 122 Q HN 1.050 nan 8.270 nan 0.000 0.432 123 G N 1.275 110.152 108.800 0.127 0.000 2.198 123 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 123 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 123 G C 0.393 175.452 174.900 0.265 0.000 1.025 123 G CA 0.232 45.439 45.100 0.178 0.000 0.769 123 G HN 0.733 nan 8.290 nan 0.000 0.507 124 C N -0.038 119.423 119.300 0.268 0.000 2.906 124 C HA 0.296 4.757 4.460 0.001 0.000 0.274 124 C C 2.640 177.995 174.990 0.609 0.000 1.257 124 C CA 1.188 60.475 59.018 0.448 0.000 1.695 124 C CB -0.725 27.205 27.740 0.317 0.000 1.958 124 C HN 0.842 nan 8.230 nan 0.000 0.619 125 T N -2.460 112.303 114.554 0.348 0.000 3.065 125 T HA 0.100 4.450 4.350 0.001 0.000 0.252 125 T C 0.306 174.814 174.700 -0.320 0.000 1.099 125 T CA 0.833 63.003 62.100 0.116 0.000 1.063 125 T CB 0.164 69.094 68.868 0.104 0.000 0.948 125 T HN 0.437 nan 8.240 nan 0.000 0.506 126 E N 0.608 120.662 120.200 -0.244 0.000 2.256 126 E HA 0.333 4.683 4.350 0.001 0.000 0.268 126 E C -1.119 175.415 176.600 -0.110 0.000 0.877 126 E CA -0.651 55.515 56.400 -0.390 0.000 0.757 126 E CB 1.663 31.282 29.700 -0.136 0.000 1.183 126 E HN 0.350 nan 8.360 nan 0.000 0.418 127 W N 1.595 123.014 121.300 0.198 0.000 2.671 127 W HA 0.194 4.855 4.660 0.001 0.000 0.360 127 W C 1.272 177.898 176.519 0.179 0.000 1.128 127 W CA -0.855 56.658 57.345 0.281 0.000 1.184 127 W CB 0.101 29.800 29.460 0.399 0.000 1.415 127 W HN 0.447 nan 8.180 nan 0.000 0.604 128 N N 0.766 119.693 118.700 0.377 0.000 2.449 128 N HA -0.157 4.583 4.740 0.001 0.000 0.191 128 N C 0.283 175.811 175.510 0.030 0.000 1.161 128 N CA 0.346 53.454 53.050 0.097 0.000 0.863 128 N CB -0.777 37.669 38.487 -0.068 0.000 0.980 128 N HN 0.417 nan 8.380 nan 0.000 0.458 129 N N -0.393 118.377 118.700 0.117 0.000 2.280 129 N HA 0.114 4.855 4.740 0.001 0.000 0.192 129 N C 1.104 176.714 175.510 0.168 0.000 1.109 129 N CA 0.598 53.721 53.050 0.121 0.000 0.855 129 N CB -0.164 38.469 38.487 0.244 0.000 0.974 129 N HN 0.286 nan 8.380 nan 0.000 0.482 130 G N -1.420 107.475 108.800 0.159 0.000 2.195 130 G HA2 -0.185 3.776 3.960 0.001 0.000 0.246 130 G HA3 -0.185 3.776 3.960 0.001 0.000 0.246 130 G C 0.368 175.321 174.900 0.088 0.000 0.984 130 G CA 0.081 45.240 45.100 0.099 0.000 0.633 130 G HN 0.796 nan 8.290 nan 0.000 0.525 131 G N -0.910 108.004 108.800 0.189 0.000 2.568 131 G HA2 0.931 4.891 3.960 0.001 0.000 0.293 131 G HA3 0.931 4.891 3.960 0.001 0.000 0.293 131 G C 0.467 175.127 174.900 -0.400 0.000 1.347 131 G CA 0.526 45.672 45.100 0.077 0.000 1.039 131 G HN 1.744 nan 8.290 nan 0.000 0.523 132 G N -1.848 106.432 108.800 -0.868 0.000 2.344 132 G HA2 0.362 4.322 3.960 0.001 0.000 0.282 132 G HA3 0.362 4.322 3.960 0.001 0.000 0.282 132 G C -1.589 172.812 174.900 -0.831 0.000 1.281 132 G CA -0.793 43.295 45.100 -1.688 0.000 0.877 132 G HN 0.671 nan 8.290 nan 0.000 0.494 133 I N 0.732 120.955 120.570 -0.578 0.000 2.493 133 I HA 0.372 4.543 4.170 0.001 0.000 0.298 133 I C -0.994 174.935 176.117 -0.313 0.000 0.998 133 I CA -0.653 60.444 61.300 -0.338 0.000 1.137 133 I CB 2.078 39.853 38.000 -0.374 0.000 1.310 133 I HN 0.420 nan 8.210 nan 0.000 0.445 134 D N 4.901 125.159 120.400 -0.237 0.000 2.396 134 D HA 0.133 4.773 4.640 0.001 0.000 0.225 134 D C 0.780 176.948 176.300 -0.220 0.000 1.121 134 D CA -0.441 53.455 54.000 -0.173 0.000 0.853 134 D CB 1.520 42.274 40.800 -0.077 0.000 1.043 134 D HN 0.339 nan 8.370 nan 0.000 0.500 135 V N 2.089 121.847 119.914 -0.260 0.000 3.444 135 V HA -0.001 4.119 4.120 0.001 0.000 0.271 135 V C 1.381 177.483 176.094 0.012 0.000 1.188 135 V CA 1.497 63.619 62.300 -0.296 0.000 1.168 135 V CB -1.144 30.544 31.823 -0.226 0.000 0.810 135 V HN 0.626 nan 8.190 nan 0.000 0.500 136 T N -2.375 112.177 114.554 -0.004 0.000 3.069 136 T HA 0.324 4.674 4.350 0.001 0.000 0.252 136 T C 0.855 175.579 174.700 0.039 0.000 1.053 136 T CA 0.494 62.603 62.100 0.015 0.000 0.964 136 T CB 0.013 68.861 68.868 -0.034 0.000 1.005 136 T HN 0.837 nan 8.240 nan 0.000 0.532 137 S N 0.356 116.096 115.700 0.067 0.000 2.998 137 S HA 0.706 5.177 4.470 0.001 0.000 0.307 137 S C -1.447 173.209 174.600 0.093 0.000 1.063 137 S CA -0.906 57.331 58.200 0.062 0.000 0.895 137 S CB 1.285 64.506 63.200 0.035 0.000 1.362 137 S HN 0.177 nan 8.310 nan 0.000 0.657 138 Q N -0.362 119.463 119.800 0.041 0.000 2.282 138 Q HA 0.792 5.132 4.340 0.001 0.000 0.260 138 Q C 0.057 176.047 176.000 -0.017 0.000 0.964 138 Q CA -0.026 55.758 55.803 -0.033 0.000 0.880 138 Q CB 1.750 30.465 28.738 -0.037 0.000 1.286 138 Q HN 0.995 nan 8.270 nan 0.000 0.445 139 G N -0.117 108.604 108.800 -0.132 0.000 2.870 139 G HA2 0.701 4.662 3.960 0.001 0.000 0.299 139 G HA3 0.701 4.662 3.960 0.001 0.000 0.299 139 G C -1.525 173.292 174.900 -0.139 0.000 1.324 139 G CA -0.587 44.490 45.100 -0.038 0.000 0.808 139 G HN 0.402 nan 8.290 nan 0.000 0.535 140 V N 0.406 120.267 119.914 -0.088 0.000 2.588 140 V HA 0.572 4.693 4.120 0.001 0.000 0.304 140 V C -0.332 175.641 176.094 -0.201 0.000 1.042 140 V CA -0.482 61.731 62.300 -0.146 0.000 0.877 140 V CB 1.420 33.207 31.823 -0.061 0.000 0.996 140 V HN 0.571 nan 8.190 nan 0.000 0.425 141 L N 3.398 124.327 121.223 -0.488 0.000 2.334 141 L HA 0.979 5.320 4.340 0.001 0.000 0.270 141 L C 0.162 176.765 176.870 -0.445 0.000 1.018 141 L CA -0.470 54.043 54.840 -0.544 0.000 0.811 141 L CB 2.004 43.498 42.059 -0.943 0.000 1.271 141 L HN 0.774 nan 8.230 nan 0.000 0.443 142 A N 0.988 123.658 122.820 -0.251 0.000 2.527 142 A HA 0.822 5.143 4.320 0.001 0.000 0.293 142 A C -1.854 175.643 177.584 -0.145 0.000 1.117 142 A CA -0.551 51.296 52.037 -0.317 0.000 0.723 142 A CB 1.636 20.403 19.000 -0.388 0.000 1.313 142 A HN 0.752 nan 8.150 nan 0.000 0.411 143 W N -0.648 120.537 121.300 -0.191 0.000 2.950 143 W HA 0.818 5.479 4.660 0.001 0.000 0.340 143 W C -0.644 175.854 176.519 -0.035 0.000 1.139 143 W CA -0.783 56.491 57.345 -0.118 0.000 1.188 143 W CB 1.504 30.719 29.460 -0.409 0.000 1.426 143 W HN 1.167 nan 8.180 nan 0.000 0.531 144 A N 2.468 125.562 122.820 0.456 0.000 2.435 144 A HA 0.858 5.178 4.320 0.001 0.000 0.304 144 A C -2.371 175.436 177.584 0.371 0.000 1.064 144 A CA -0.683 51.533 52.037 0.298 0.000 0.727 144 A CB 2.263 21.415 19.000 0.253 0.000 1.284 144 A HN 0.697 nan 8.150 nan 0.000 0.415 145 F N 1.433 121.380 119.950 -0.005 0.000 2.565 145 F HA 0.753 5.280 4.527 0.001 0.000 0.313 145 F C -0.210 175.199 175.800 -0.650 0.000 1.091 145 F CA -0.189 57.637 58.000 -0.290 0.000 0.915 145 F CB 2.181 41.036 39.000 -0.241 0.000 1.208 145 F HN 0.620 nan 8.300 nan 0.000 0.453 146 S N 2.874 117.576 115.700 -1.663 0.000 2.541 146 S HA 0.350 4.821 4.470 0.001 0.000 0.280 146 S C -0.561 173.295 174.600 -1.239 0.000 1.112 146 S CA -0.707 56.728 58.200 -1.275 0.000 0.925 146 S CB 1.029 63.372 63.200 -1.429 0.000 1.067 146 S HN 0.767 nan 8.310 nan 0.000 0.479 147 N N 2.447 120.812 118.700 -0.558 0.000 2.235 147 N HA 0.157 4.898 4.740 0.001 0.000 0.209 147 N C -0.555 174.861 175.510 -0.156 0.000 1.122 147 N CA -0.104 52.776 53.050 -0.283 0.000 0.845 147 N CB 0.345 38.867 38.487 0.059 0.000 1.004 147 N HN 0.237 nan 8.380 nan 0.000 0.499 148 V N 0.747 120.560 119.914 -0.168 0.000 2.417 148 V HA 0.719 4.839 4.120 0.001 0.000 0.291 148 V C 0.472 176.542 176.094 -0.040 0.000 1.024 148 V CA -1.416 60.846 62.300 -0.063 0.000 0.861 148 V CB 1.041 32.862 31.823 -0.004 0.000 0.985 148 V HN 0.397 nan 8.190 nan 0.000 0.436 149 A N 4.445 127.232 122.820 -0.054 0.000 2.448 149 A HA 0.507 4.827 4.320 0.001 0.000 0.239 149 A C 0.439 177.954 177.584 -0.115 0.000 1.080 149 A CA 0.114 52.089 52.037 -0.103 0.000 0.779 149 A CB 0.356 19.284 19.000 -0.120 0.000 1.026 149 A HN 1.424 nan 8.150 nan 0.000 0.499 150 V N -0.456 119.259 119.914 -0.331 0.000 3.319 150 V HA 0.184 4.305 4.120 0.001 0.000 0.303 150 V C 0.700 176.646 176.094 -0.247 0.000 1.094 150 V CA 0.248 62.316 62.300 -0.387 0.000 1.106 150 V CB 0.373 31.597 31.823 -0.999 0.000 1.099 150 V HN 0.824 nan 8.190 nan 0.000 0.476 151 D N 0.366 120.672 120.400 -0.156 0.000 2.178 151 D HA -0.007 4.634 4.640 0.001 0.000 0.202 151 D C 0.402 176.638 176.300 -0.106 0.000 0.974 151 D CA 1.903 55.840 54.000 -0.104 0.000 0.841 151 D CB 0.077 40.830 40.800 -0.077 0.000 0.953 151 D HN 0.860 nan 8.370 nan 0.000 0.478 152 D N -1.175 119.152 120.400 -0.123 0.000 2.330 152 D HA 0.167 4.807 4.640 0.001 0.000 0.249 152 D C -2.192 174.083 176.300 -0.042 0.000 1.306 152 D CA -1.989 51.972 54.000 -0.065 0.000 0.956 152 D CB 1.711 42.501 40.800 -0.017 0.000 1.261 152 D HN -0.235 nan 8.370 nan 0.000 0.544 153 P HA -0.108 nan 4.420 nan 0.000 0.221 153 P C 1.119 178.609 177.300 0.317 0.000 1.145 153 P CA 0.918 64.049 63.100 0.051 0.000 0.795 153 P CB 0.255 31.941 31.700 -0.024 0.000 0.775 154 S N -2.721 113.068 115.700 0.148 0.000 2.527 154 S HA -0.001 4.470 4.470 0.001 0.000 0.222 154 S C 0.783 175.455 174.600 0.120 0.000 0.985 154 S CA 0.017 58.286 58.200 0.115 0.000 0.921 154 S CB -0.624 62.606 63.200 0.050 0.000 0.772 154 S HN 0.011 nan 8.310 nan 0.000 0.529 155 D N 2.485 122.988 120.400 0.171 0.000 2.359 155 D HA 0.386 5.026 4.640 0.001 0.000 0.230 155 D C -2.002 174.440 176.300 0.238 0.000 1.118 155 D CA -2.561 51.527 54.000 0.146 0.000 0.844 155 D CB 1.732 42.593 40.800 0.102 0.000 1.059 155 D HN -0.058 nan 8.370 nan 0.000 0.493 156 P HA -0.103 nan 4.420 nan 0.000 0.219 156 P C 0.645 178.026 177.300 0.135 0.000 1.146 156 P CA 0.906 64.001 63.100 -0.009 0.000 0.808 156 P CB 0.326 31.973 31.700 -0.089 0.000 0.779 157 Q N -0.905 118.976 119.800 0.134 0.000 2.222 157 Q HA 0.142 4.483 4.340 0.001 0.000 0.206 157 Q C 0.417 176.489 176.000 0.120 0.000 0.877 157 Q CA -0.078 55.796 55.803 0.118 0.000 0.958 157 Q CB -0.307 28.463 28.738 0.054 0.000 1.075 157 Q HN 0.119 nan 8.270 nan 0.000 0.483 158 S N 1.632 117.459 115.700 0.212 0.000 2.561 158 S HA 0.009 4.480 4.470 0.001 0.000 0.294 158 S C 0.545 175.134 174.600 -0.018 0.000 1.294 158 S CA 0.103 58.361 58.200 0.096 0.000 1.055 158 S CB 0.445 63.685 63.200 0.067 0.000 0.819 158 S HN 0.467 nan 8.310 nan 0.000 0.503 159 T N 2.307 116.773 114.554 -0.147 0.000 2.788 159 T HA 0.649 4.999 4.350 0.001 0.000 0.287 159 T C -0.224 174.294 174.700 -0.304 0.000 1.007 159 T CA -0.416 61.467 62.100 -0.361 0.000 1.005 159 T CB 0.342 69.057 68.868 -0.254 0.000 1.012 159 T HN 0.761 nan 8.240 nan 0.000 0.530 160 F N -2.752 117.062 119.950 -0.228 0.000 2.877 160 F HA 0.704 5.232 4.527 0.001 0.000 0.319 160 F C -0.648 175.098 175.800 -0.090 0.000 1.174 160 F CA -1.507 56.357 58.000 -0.227 0.000 0.903 160 F CB 0.651 39.370 39.000 -0.468 0.000 1.357 160 F HN 0.581 nan 8.300 nan 0.000 0.472 161 S N -0.320 115.588 115.700 0.347 0.000 2.646 161 S HA 0.271 4.742 4.470 0.001 0.000 0.276 161 S C -0.505 174.335 174.600 0.400 0.000 1.222 161 S CA -0.727 57.625 58.200 0.254 0.000 1.014 161 S CB 1.169 64.478 63.200 0.182 0.000 0.991 161 S HN 0.728 nan 8.310 nan 0.000 0.533 162 E N 1.116 121.431 120.200 0.191 0.000 2.534 162 E HA -0.096 4.254 4.350 0.001 0.000 0.264 162 E C -0.346 176.341 176.600 0.144 0.000 0.981 162 E CA -0.242 56.198 56.400 0.067 0.000 0.948 162 E CB 0.252 29.891 29.700 -0.101 0.000 0.934 162 E HN 0.706 nan 8.360 nan 0.000 0.459 163 H N 1.005 120.342 119.070 0.445 0.000 2.929 163 H HA -0.008 4.549 4.556 0.001 0.000 0.358 163 H C 1.113 176.509 175.328 0.113 0.000 1.111 163 H CA 0.439 56.566 56.048 0.132 0.000 1.409 163 H CB 0.355 30.199 29.762 0.137 0.000 1.373 163 H HN 0.555 nan 8.280 nan 0.000 0.610 164 T N -2.521 112.135 114.554 0.170 0.000 3.067 164 T HA 0.063 4.414 4.350 0.001 0.000 0.257 164 T C 0.183 175.034 174.700 0.252 0.000 1.105 164 T CA 0.630 62.850 62.100 0.199 0.000 1.104 164 T CB 0.108 69.072 68.868 0.160 0.000 0.925 164 T HN 0.648 nan 8.240 nan 0.000 0.498 165 D N 0.046 120.624 120.400 0.296 0.000 2.609 165 D HA 0.576 5.216 4.640 0.001 0.000 0.239 165 D C -1.641 174.720 176.300 0.102 0.000 1.229 165 D CA -1.053 53.060 54.000 0.189 0.000 0.808 165 D CB 2.028 43.038 40.800 0.350 0.000 1.448 165 D HN 0.217 nan 8.370 nan 0.000 0.433 166 F N -0.703 119.028 119.950 -0.364 0.000 2.668 166 F HA 0.904 5.432 4.527 0.001 0.000 0.309 166 F C -0.371 174.479 175.800 -1.583 0.000 1.117 166 F CA -0.738 56.645 58.000 -1.028 0.000 0.951 166 F CB 1.563 40.026 39.000 -0.895 0.000 1.323 166 F HN 0.415 nan 8.300 nan 0.000 0.451 167 G N 0.320 107.776 108.800 -2.238 0.000 2.649 167 G HA2 0.693 4.653 3.960 0.001 0.000 0.290 167 G HA3 0.693 4.653 3.960 0.001 0.000 0.290 167 G C -2.471 171.562 174.900 -1.444 0.000 1.426 167 G CA -0.992 43.145 45.100 -1.606 0.000 0.794 167 G HN 0.604 nan 8.290 nan 0.000 0.483 168 F N -0.542 119.296 119.950 -0.186 0.000 2.593 168 F HA 0.849 5.377 4.527 0.001 0.000 0.320 168 F C -0.352 175.593 175.800 0.242 0.000 1.060 168 F CA -0.927 57.047 58.000 -0.043 0.000 0.940 168 F CB 2.532 41.499 39.000 -0.054 0.000 1.268 168 F HN 0.589 nan 8.300 nan 0.000 0.475 169 F N -1.085 119.002 119.950 0.229 0.000 2.665 169 F HA 0.804 5.332 4.527 0.001 0.000 0.308 169 F C -0.523 175.330 175.800 0.088 0.000 1.112 169 F CA -1.614 56.486 58.000 0.167 0.000 0.972 169 F CB 0.749 39.861 39.000 0.187 0.000 1.295 169 F HN 0.680 nan 8.300 nan 0.000 0.440 170 G N 1.969 110.882 108.800 0.188 0.000 2.444 170 G HA2 0.559 4.520 3.960 0.001 0.000 0.268 170 G HA3 0.559 4.520 3.960 0.001 0.000 0.268 170 G C -1.495 173.446 174.900 0.068 0.000 1.203 170 G CA -0.752 44.368 45.100 0.034 0.000 0.835 170 G HN 1.065 nan 8.290 nan 0.000 0.543 171 I N 0.728 121.211 120.570 -0.145 0.000 2.607 171 I HA 0.319 4.490 4.170 0.001 0.000 0.290 171 I C -1.615 174.271 176.117 -0.384 0.000 1.129 171 I CA -0.984 60.181 61.300 -0.225 0.000 1.042 171 I CB 2.526 40.281 38.000 -0.408 0.000 1.242 171 I HN 0.388 nan 8.210 nan 0.000 0.421 172 D N 6.168 126.441 120.400 -0.212 0.000 2.456 172 D HA 0.164 4.804 4.640 0.001 0.000 0.219 172 D C 0.324 176.524 176.300 -0.168 0.000 1.126 172 D CA 0.080 53.985 54.000 -0.159 0.000 0.890 172 D CB 0.511 41.286 40.800 -0.041 0.000 1.025 172 D HN 0.416 nan 8.370 nan 0.000 0.511 173 Y N 1.544 121.773 120.300 -0.118 0.000 2.333 173 Y HA -0.186 4.364 4.550 0.001 0.000 0.290 173 Y C 2.654 178.473 175.900 -0.137 0.000 1.144 173 Y CA 1.234 59.164 58.100 -0.282 0.000 1.228 173 Y CB -0.492 37.722 38.460 -0.411 0.000 0.985 173 Y HN 0.460 nan 8.280 nan 0.000 0.542 174 S N -1.015 114.765 115.700 0.134 0.000 2.442 174 S HA -0.149 4.322 4.470 0.001 0.000 0.236 174 S C 1.645 176.380 174.600 0.225 0.000 1.007 174 S CA 1.435 59.744 58.200 0.182 0.000 0.965 174 S CB -0.987 62.258 63.200 0.076 0.000 0.773 174 S HN 0.519 nan 8.310 nan 0.000 0.504 175 T N -2.435 112.202 114.554 0.138 0.000 3.134 175 T HA 0.668 5.018 4.350 0.001 0.000 0.260 175 T C 0.908 175.689 174.700 0.135 0.000 1.027 175 T CA 0.095 62.274 62.100 0.132 0.000 0.913 175 T CB 0.487 69.405 68.868 0.082 0.000 1.046 175 T HN 0.450 nan 8.240 nan 0.000 0.553 176 A N 1.026 123.904 122.820 0.097 0.000 2.460 176 A HA 0.310 4.631 4.320 0.001 0.000 0.258 176 A C 0.307 177.939 177.584 0.080 0.000 1.300 176 A CA -0.557 51.545 52.037 0.109 0.000 0.913 176 A CB -0.378 18.724 19.000 0.169 0.000 1.031 176 A HN 0.651 nan 8.150 nan 0.000 0.512 177 H N -0.124 119.057 119.070 0.186 0.000 2.472 177 H HA 0.503 5.059 4.556 0.001 0.000 0.335 177 H C -0.552 174.847 175.328 0.118 0.000 1.136 177 H CA 0.113 56.266 56.048 0.175 0.000 1.264 177 H CB 1.716 31.527 29.762 0.082 0.000 1.486 177 H HN 0.238 nan 8.280 nan 0.000 0.517 178 S N 0.484 116.304 115.700 0.201 0.000 2.557 178 S HA 0.427 4.898 4.470 0.001 0.000 0.291 178 S C 0.785 175.387 174.600 0.003 0.000 1.116 178 S CA -0.200 58.048 58.200 0.079 0.000 0.992 178 S CB 1.325 64.551 63.200 0.043 0.000 1.028 178 S HN 0.747 nan 8.310 nan 0.000 0.484 179 A N 4.045 126.845 122.820 -0.034 0.000 2.125 179 A HA -0.013 4.307 4.320 0.001 0.000 0.219 179 A C 1.541 179.030 177.584 -0.158 0.000 1.156 179 A CA 1.130 53.127 52.037 -0.067 0.000 0.671 179 A CB -0.456 18.513 19.000 -0.053 0.000 0.794 179 A HN 0.812 nan 8.150 nan 0.000 0.459 180 N N -1.709 116.811 118.700 -0.299 0.000 2.322 180 N HA 0.007 4.748 4.740 0.001 0.000 0.194 180 N C 0.958 175.886 175.510 -0.970 0.000 1.126 180 N CA 0.119 52.825 53.050 -0.573 0.000 0.845 180 N CB -0.256 37.840 38.487 -0.652 0.000 0.976 180 N HN 0.657 nan 8.380 nan 0.000 0.475 181 Y N 1.982 121.841 120.300 -0.734 0.000 2.114 181 Y HA -0.322 4.228 4.550 0.001 0.000 0.282 181 Y C 2.509 178.165 175.900 -0.407 0.000 1.165 181 Y CA 1.927 59.681 58.100 -0.576 0.000 1.148 181 Y CB 0.086 38.423 38.460 -0.206 0.000 0.972 181 Y HN 0.001 nan 8.280 nan 0.000 0.504 182 Q N 0.725 120.458 119.800 -0.111 0.000 2.096 182 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 182 Q C 1.778 177.665 176.000 -0.188 0.000 0.982 182 Q CA 2.049 57.798 55.803 -0.090 0.000 0.850 182 Q CB -0.534 28.180 28.738 -0.040 0.000 0.901 182 Q HN 0.539 nan 8.270 nan 0.000 0.422 183 N N -0.897 117.632 118.700 -0.285 0.000 2.223 183 N HA -0.153 4.588 4.740 0.001 0.000 0.185 183 N C 1.383 176.797 175.510 -0.159 0.000 1.016 183 N CA 0.984 53.908 53.050 -0.210 0.000 0.863 183 N CB -0.321 38.038 38.487 -0.213 0.000 0.983 183 N HN 0.338 nan 8.380 nan 0.000 0.429 184 Y N 1.129 121.141 120.300 -0.480 0.000 2.293 184 Y HA 0.059 4.610 4.550 0.001 0.000 0.291 184 Y C 2.295 178.008 175.900 -0.312 0.000 1.137 184 Y CA 0.011 57.691 58.100 -0.701 0.000 1.202 184 Y CB -0.826 36.923 38.460 -1.184 0.000 0.990 184 Y HN 0.019 nan 8.280 nan 0.000 0.537 185 L N -0.603 120.522 121.223 -0.165 0.000 2.240 185 L HA -0.073 4.268 4.340 0.001 0.000 0.211 185 L C 1.058 177.920 176.870 -0.013 0.000 1.106 185 L CA 0.462 55.246 54.840 -0.093 0.000 0.793 185 L CB -0.308 41.692 42.059 -0.100 0.000 0.927 185 L HN 0.189 nan 8.230 nan 0.000 0.446 186 N N 0.000 118.695 118.700 -0.008 0.000 1.763 186 N HA 0.000 4.741 4.740 0.001 0.000 0.220 186 N CA 0.000 53.060 53.050 0.016 0.000 0.885 186 N CB 0.000 38.489 38.487 0.003 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667