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 1evw_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESADDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.624 177.584 0.066 0.000 1.274 2 A CA 0.000 52.084 52.037 0.078 0.000 0.836 2 A CB 0.000 19.076 19.000 0.126 0.000 0.831 3 L N 2.552 123.823 121.223 0.079 0.000 2.483 3 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 3 L C 1.090 177.964 176.870 0.007 0.000 1.213 3 L CA 0.766 55.619 54.840 0.021 0.000 0.843 3 L CB 0.932 42.993 42.059 0.003 0.000 1.107 3 L HN 0.845 nan 8.230 nan 0.000 0.487 4 T N -0.841 113.704 114.554 -0.015 0.000 2.918 4 T HA 0.149 4.499 4.350 -0.000 0.000 0.283 4 T C 0.973 175.651 174.700 -0.037 0.000 1.001 4 T CA -0.703 61.386 62.100 -0.019 0.000 1.041 4 T CB 1.262 70.119 68.868 -0.019 0.000 1.028 4 T HN 0.526 nan 8.240 nan 0.000 0.511 5 N N 1.403 120.080 118.700 -0.038 0.000 2.036 5 N HA -0.167 4.573 4.740 -0.000 0.000 0.199 5 N C 2.270 177.740 175.510 -0.066 0.000 1.036 5 N CA 2.271 55.287 53.050 -0.056 0.000 0.870 5 N CB -0.902 37.555 38.487 -0.050 0.000 1.055 5 N HN 0.867 nan 8.380 nan 0.000 0.436 6 A N 0.491 123.280 122.820 -0.052 0.000 1.917 6 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 6 A C 2.064 179.613 177.584 -0.059 0.000 1.182 6 A CA 1.787 53.793 52.037 -0.052 0.000 0.633 6 A CB -0.652 18.325 19.000 -0.039 0.000 0.819 6 A HN 0.471 nan 8.150 nan 0.000 0.448 7 Q N -0.925 118.840 119.800 -0.058 0.000 2.123 7 Q HA -0.067 4.273 4.340 -0.000 0.000 0.199 7 Q C 2.053 177.999 176.000 -0.091 0.000 0.966 7 Q CA 0.996 56.760 55.803 -0.065 0.000 0.845 7 Q CB -0.229 28.473 28.738 -0.060 0.000 0.907 7 Q HN 0.615 nan 8.270 nan 0.000 0.439 8 I N 1.085 121.591 120.570 -0.106 0.000 2.076 8 I HA -0.287 3.883 4.170 -0.000 0.000 0.237 8 I C 2.407 178.412 176.117 -0.186 0.000 1.059 8 I CA 1.447 62.648 61.300 -0.164 0.000 1.317 8 I CB -1.078 36.826 38.000 -0.160 0.000 1.037 8 I HN 0.264 nan 8.210 nan 0.000 0.398 9 L N 0.795 121.927 121.223 -0.152 0.000 2.089 9 L HA -0.273 4.066 4.340 -0.000 0.000 0.213 9 L C 2.787 179.583 176.870 -0.123 0.000 1.079 9 L CA 1.630 56.383 54.840 -0.144 0.000 0.758 9 L CB -0.756 41.238 42.059 -0.109 0.000 0.891 9 L HN 0.270 nan 8.230 nan 0.000 0.433 10 A N -0.422 122.340 122.820 -0.097 0.000 1.908 10 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 10 A C 2.306 179.854 177.584 -0.060 0.000 1.181 10 A CA 2.065 54.062 52.037 -0.067 0.000 0.627 10 A CB -0.846 18.122 19.000 -0.052 0.000 0.818 10 A HN 0.211 nan 8.150 nan 0.000 0.445 11 V N 0.207 120.065 119.914 -0.094 0.000 2.223 11 V HA -0.294 3.826 4.120 -0.000 0.000 0.244 11 V C 2.395 178.432 176.094 -0.095 0.000 1.045 11 V CA 2.037 64.292 62.300 -0.076 0.000 1.000 11 V CB -0.899 30.786 31.823 -0.230 0.000 0.635 11 V HN 0.577 nan 8.190 nan 0.000 0.445 12 I N 0.366 120.794 120.570 -0.237 0.000 2.143 12 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 12 I C 2.420 178.488 176.117 -0.082 0.000 1.068 12 I CA 2.080 63.218 61.300 -0.270 0.000 1.326 12 I CB -0.536 37.272 38.000 -0.320 0.000 1.028 12 I HN 0.427 nan 8.210 nan 0.000 0.412 13 D N 0.234 120.590 120.400 -0.073 0.000 2.117 13 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 13 D C 2.337 178.633 176.300 -0.006 0.000 0.987 13 D CA 1.923 55.898 54.000 -0.040 0.000 0.829 13 D CB -0.136 40.632 40.800 -0.053 0.000 0.961 13 D HN 0.430 nan 8.370 nan 0.000 0.460 14 S N -0.317 115.398 115.700 0.025 0.000 2.399 14 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 14 S C 1.903 176.545 174.600 0.070 0.000 1.022 14 S CA 0.528 58.764 58.200 0.060 0.000 0.983 14 S CB -0.780 62.490 63.200 0.117 0.000 0.803 14 S HN 0.440 nan 8.310 nan 0.000 0.480 15 W N 2.475 123.650 121.300 -0.209 0.000 2.381 15 W HA -0.015 4.645 4.660 -0.000 0.000 0.323 15 W C 2.255 178.583 176.519 -0.318 0.000 1.194 15 W CA 1.737 58.810 57.345 -0.453 0.000 1.296 15 W CB -0.479 28.608 29.460 -0.623 0.000 1.175 15 W HN 0.255 nan 8.180 nan 0.000 0.465 16 E N -0.102 120.157 120.200 0.099 0.000 2.169 16 E HA -0.338 4.012 4.350 -0.000 0.000 0.202 16 E C 2.003 178.439 176.600 -0.275 0.000 1.016 16 E CA 1.824 58.156 56.400 -0.113 0.000 0.817 16 E CB -0.386 29.305 29.700 -0.016 0.000 0.736 16 E HN 0.517 nan 8.360 nan 0.000 0.462 17 E N -0.134 119.950 120.200 -0.192 0.000 2.015 17 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 17 E C 2.143 178.583 176.600 -0.265 0.000 0.991 17 E CA 1.565 57.855 56.400 -0.184 0.000 0.802 17 E CB 0.074 29.712 29.700 -0.104 0.000 0.759 17 E HN 0.184 nan 8.360 nan 0.000 0.447 18 T N 0.802 115.189 114.554 -0.280 0.000 2.788 18 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 18 T C 2.015 176.246 174.700 -0.781 0.000 1.044 18 T CA 1.097 62.995 62.100 -0.336 0.000 1.139 18 T CB -0.195 68.600 68.868 -0.121 0.000 0.867 18 T HN -0.013 nan 8.240 nan 0.000 0.454 19 V N 1.519 120.859 119.914 -0.956 0.000 2.358 19 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 19 V C 2.885 178.466 176.094 -0.855 0.000 1.047 19 V CA 1.856 63.348 62.300 -1.347 0.000 1.035 19 V CB -1.327 29.728 31.823 -1.281 0.000 0.658 19 V HN 0.600 nan 8.190 nan 0.000 0.452 20 G N -1.257 107.195 108.800 -0.581 0.000 2.501 20 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 20 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 20 G C 1.426 176.261 174.900 -0.108 0.000 1.114 20 G CA 0.670 45.565 45.100 -0.342 0.000 0.757 20 G HN 0.514 nan 8.290 nan 0.000 0.559 21 Q N -0.794 118.879 119.800 -0.213 0.000 2.319 21 Q HA 0.319 4.659 4.340 -0.000 0.000 0.202 21 Q C 0.214 176.254 176.000 0.066 0.000 0.896 21 Q CA -0.476 55.284 55.803 -0.071 0.000 0.942 21 Q CB -0.007 28.670 28.738 -0.103 0.000 1.083 21 Q HN 0.540 nan 8.270 nan 0.000 0.510 22 F N 1.714 121.675 119.950 0.018 0.000 2.518 22 F HA 0.157 4.684 4.527 -0.000 0.000 0.359 22 F C -1.532 174.260 175.800 -0.014 0.000 1.118 22 F CA -2.547 55.447 58.000 -0.011 0.000 1.287 22 F CB 0.443 39.425 39.000 -0.031 0.000 1.132 22 F HN -0.015 nan 8.300 nan 0.000 0.587 23 P HA -0.050 nan 4.420 nan 0.000 0.264 23 P C -0.791 176.456 177.300 -0.088 0.000 1.183 23 P CA 0.070 63.172 63.100 0.004 0.000 0.763 23 P CB 0.464 32.151 31.700 -0.022 0.000 0.807 24 V N 5.233 125.034 119.914 -0.189 0.000 2.439 24 V HA 0.277 4.397 4.120 -0.000 0.000 0.282 24 V C 0.346 176.301 176.094 -0.232 0.000 1.039 24 V CA -0.322 61.761 62.300 -0.362 0.000 0.913 24 V CB 0.965 32.512 31.823 -0.461 0.000 0.983 24 V HN 0.342 nan 8.190 nan 0.000 0.460 25 I N 3.706 124.135 120.570 -0.234 0.000 2.406 25 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 25 I C 0.333 176.237 176.117 -0.355 0.000 0.999 25 I CA -0.341 60.785 61.300 -0.289 0.000 1.124 25 I CB 1.652 39.461 38.000 -0.318 0.000 1.289 25 I HN 0.522 nan 8.210 nan 0.000 0.441 26 T N 5.162 119.492 114.554 -0.373 0.000 2.729 26 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 26 T C -0.097 174.296 174.700 -0.512 0.000 0.928 26 T CA -0.283 61.575 62.100 -0.402 0.000 1.045 26 T CB 0.347 69.053 68.868 -0.269 0.000 0.902 26 T HN 0.295 nan 8.240 nan 0.000 0.500 27 H N 1.993 120.882 119.070 -0.303 0.000 2.529 27 H HA 0.315 4.871 4.556 -0.000 0.000 0.348 27 H C -0.423 174.746 175.328 -0.265 0.000 1.079 27 H CA -0.626 55.293 56.048 -0.216 0.000 1.198 27 H CB 1.133 30.832 29.762 -0.105 0.000 1.521 27 H HN 0.690 nan 8.280 nan 0.000 0.514 28 H N 1.403 120.519 119.070 0.077 0.000 2.604 28 H HA 0.389 4.945 4.556 -0.000 0.000 0.306 28 H C 0.093 175.429 175.328 0.012 0.000 1.075 28 H CA -0.532 55.527 56.048 0.019 0.000 1.357 28 H CB 1.012 30.782 29.762 0.013 0.000 1.426 28 H HN 0.334 nan 8.280 nan 0.000 0.470 29 V N 1.810 121.788 119.914 0.107 0.000 2.962 29 V HA 0.598 4.718 4.120 -0.000 0.000 0.313 29 V C -2.791 173.325 176.094 0.036 0.000 1.099 29 V CA -2.869 59.460 62.300 0.048 0.000 0.971 29 V CB 2.458 34.285 31.823 0.007 0.000 1.028 29 V HN 0.550 nan 8.190 nan 0.000 0.430 30 P HA 0.350 nan 4.420 nan 0.000 0.276 30 P C 0.151 177.442 177.300 -0.014 0.000 1.243 30 P CA -0.125 62.977 63.100 0.003 0.000 0.768 30 P CB 1.412 33.112 31.700 -0.001 0.000 0.856 31 L N 2.053 123.266 121.223 -0.017 0.000 2.513 31 L HA 0.407 4.747 4.340 -0.000 0.000 0.222 31 L C 1.326 178.163 176.870 -0.055 0.000 1.096 31 L CA 0.694 55.519 54.840 -0.025 0.000 0.857 31 L CB -0.654 41.400 42.059 -0.009 0.000 1.026 31 L HN 0.667 nan 8.230 nan 0.000 0.469 32 G N -1.256 107.503 108.800 -0.068 0.000 2.479 32 G HA2 0.277 4.237 3.960 -0.000 0.000 0.686 32 G HA3 0.277 4.237 3.960 -0.000 0.000 0.686 32 G C 0.373 175.237 174.900 -0.059 0.000 1.295 32 G CA -0.486 44.548 45.100 -0.109 0.000 0.922 32 G HN 0.570 nan 8.290 nan 0.000 0.582 33 G N -1.091 107.676 108.800 -0.054 0.000 2.203 33 G HA2 0.349 4.309 3.960 -0.000 0.000 0.263 33 G HA3 0.349 4.309 3.960 -0.000 0.000 0.263 33 G C 2.167 177.063 174.900 -0.007 0.000 1.012 33 G CA 1.232 46.320 45.100 -0.020 0.000 0.749 33 G HN 3.074 nan 8.290 nan 0.000 0.512 34 G N -1.980 106.817 108.800 -0.006 0.000 2.153 34 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 34 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 34 G C 0.284 175.184 174.900 -0.001 0.000 0.994 34 G CA 0.740 45.842 45.100 0.003 0.000 0.698 34 G HN 1.354 nan 8.290 nan 0.000 0.521 35 L N 0.039 121.259 121.223 -0.005 0.000 2.325 35 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 35 L C 0.508 177.380 176.870 0.004 0.000 1.023 35 L CA -0.791 54.049 54.840 -0.000 0.000 0.811 35 L CB 1.599 43.658 42.059 0.001 0.000 1.249 35 L HN 0.102 nan 8.230 nan 0.000 0.431 36 Q N 1.056 120.863 119.800 0.012 0.000 2.306 36 Q HA 0.636 4.976 4.340 -0.000 0.000 0.265 36 Q C -0.394 175.637 176.000 0.053 0.000 1.022 36 Q CA -0.470 55.350 55.803 0.028 0.000 0.853 36 Q CB 2.536 31.281 28.738 0.012 0.000 1.327 36 Q HN 0.839 nan 8.270 nan 0.000 0.449 37 G N 0.252 109.096 108.800 0.073 0.000 3.015 37 G HA2 0.706 4.666 3.960 -0.000 0.000 0.281 37 G HA3 0.706 4.666 3.960 -0.000 0.000 0.281 37 G C -1.226 173.723 174.900 0.082 0.000 1.386 37 G CA -0.367 44.775 45.100 0.070 0.000 0.959 37 G HN 0.448 nan 8.290 nan 0.000 0.522 38 T N -0.134 114.427 114.554 0.013 0.000 2.893 38 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 38 T C -1.253 173.338 174.700 -0.183 0.000 1.027 38 T CA -0.355 61.669 62.100 -0.126 0.000 0.988 38 T CB 1.910 70.672 68.868 -0.177 0.000 1.043 38 T HN 0.295 nan 8.240 nan 0.000 0.461 39 L N 1.937 122.975 121.223 -0.309 0.000 2.350 39 L HA 0.587 4.927 4.340 -0.000 0.000 0.260 39 L C -1.217 175.389 176.870 -0.441 0.000 1.015 39 L CA -0.737 53.977 54.840 -0.211 0.000 0.821 39 L CB 1.988 44.017 42.059 -0.050 0.000 1.370 39 L HN 0.753 nan 8.230 nan 0.000 0.416 40 H N -0.152 119.056 119.070 0.229 0.000 2.800 40 H HA 0.517 5.073 4.556 -0.000 0.000 0.322 40 H C -0.954 174.397 175.328 0.038 0.000 0.979 40 H CA -0.434 55.638 56.048 0.039 0.000 1.277 40 H CB 1.241 30.956 29.762 -0.079 0.000 1.484 40 H HN 0.426 nan 8.280 nan 0.000 0.512 41 C N 2.997 122.359 119.300 0.105 0.000 2.358 41 C HA 0.282 4.742 4.460 -0.000 0.000 0.342 41 C C -0.286 174.675 174.990 -0.047 0.000 1.234 41 C CA -0.719 58.374 59.018 0.125 0.000 1.969 41 C CB -0.463 27.419 27.740 0.237 0.000 2.346 41 C HN 0.771 nan 8.230 nan 0.000 0.525 42 Y N 1.858 122.163 120.300 0.008 0.000 2.676 42 Y HA 0.288 4.838 4.550 -0.000 0.000 0.338 42 Y C 0.749 176.646 175.900 -0.004 0.000 1.057 42 Y CA -0.092 58.032 58.100 0.040 0.000 1.314 42 Y CB -0.161 38.330 38.460 0.052 0.000 1.164 42 Y HN 0.629 nan 8.280 nan 0.000 0.509 43 E N 3.232 123.418 120.200 -0.022 0.000 2.229 43 E HA 0.202 4.552 4.350 -0.000 0.000 0.283 43 E C -0.224 176.050 176.600 -0.543 0.000 1.030 43 E CA -0.560 55.704 56.400 -0.227 0.000 0.836 43 E CB 1.627 31.241 29.700 -0.144 0.000 1.068 43 E HN 0.573 nan 8.360 nan 0.000 0.401 44 I N 4.506 124.523 120.570 -0.921 0.000 2.692 44 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 44 I C -2.093 173.641 176.117 -0.639 0.000 1.159 44 I CA -1.819 58.672 61.300 -1.349 0.000 1.423 44 I CB 0.733 37.888 38.000 -1.410 0.000 1.380 44 I HN 0.328 nan 8.210 nan 0.000 0.580 45 P HA -0.044 nan 4.420 nan 0.000 0.270 45 P C 0.449 177.810 177.300 0.102 0.000 1.221 45 P CA 0.092 63.146 63.100 -0.076 0.000 0.788 45 P CB 0.505 32.204 31.700 -0.002 0.000 0.904 46 L N -0.382 120.913 121.223 0.120 0.000 2.131 46 L HA 0.061 4.401 4.340 -0.000 0.000 0.206 46 L C 1.180 178.245 176.870 0.325 0.000 1.087 46 L CA 1.194 56.147 54.840 0.188 0.000 0.767 46 L CB -0.352 41.770 42.059 0.107 0.000 0.917 46 L HN 0.409 nan 8.230 nan 0.000 0.441 47 A N -0.975 121.999 122.820 0.257 0.000 2.485 47 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 47 A C -0.613 176.826 177.584 -0.241 0.000 1.147 47 A CA -0.270 51.891 52.037 0.207 0.000 0.750 47 A CB 0.814 19.866 19.000 0.087 0.000 1.331 47 A HN 0.040 nan 8.150 nan 0.000 0.419 48 A N 1.268 123.761 122.820 -0.545 0.000 2.445 48 A HA 0.583 4.902 4.320 -0.000 0.000 0.242 48 A C -1.977 175.397 177.584 -0.350 0.000 1.075 48 A CA -0.705 50.819 52.037 -0.855 0.000 0.777 48 A CB -0.787 17.947 19.000 -0.442 0.000 1.013 48 A HN 0.628 nan 8.150 nan 0.000 0.493 49 P HA 0.358 nan 4.420 nan 0.000 0.285 49 P C -0.522 176.584 177.300 -0.323 0.000 1.259 49 P CA -0.209 62.692 63.100 -0.331 0.000 0.794 49 P CB 0.526 32.168 31.700 -0.096 0.000 0.940 50 Y N 1.635 122.015 120.300 0.134 0.000 2.176 50 Y HA 0.317 4.867 4.550 -0.000 0.000 0.291 50 Y C 1.880 177.913 175.900 0.221 0.000 1.122 50 Y CA 1.502 59.651 58.100 0.080 0.000 1.128 50 Y CB -0.695 37.817 38.460 0.087 0.000 1.005 50 Y HN 0.621 nan 8.280 nan 0.000 0.509 51 G N -1.511 107.588 108.800 0.498 0.000 2.427 51 G HA2 0.374 4.334 3.960 -0.000 0.000 0.306 51 G HA3 0.374 4.334 3.960 -0.000 0.000 0.306 51 G C -1.906 173.262 174.900 0.447 0.000 1.280 51 G CA -0.748 44.681 45.100 0.549 0.000 0.837 51 G HN -0.194 nan 8.290 nan 0.000 0.482 52 V N 1.606 121.737 119.914 0.361 0.000 2.370 52 V HA 0.507 4.627 4.120 -0.000 0.000 0.257 52 V C 1.478 177.626 176.094 0.090 0.000 1.064 52 V CA 1.149 63.558 62.300 0.181 0.000 0.975 52 V CB -0.106 31.779 31.823 0.104 0.000 1.067 52 V HN 2.419 nan 8.190 nan 0.000 0.485 53 G N 4.267 113.089 108.800 0.036 0.000 2.141 53 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.242 53 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.242 53 G C -0.194 174.654 174.900 -0.086 0.000 0.982 53 G CA -0.268 44.731 45.100 -0.169 0.000 0.662 53 G HN 0.524 nan 8.290 nan 0.000 0.527 54 F N 0.915 121.056 119.950 0.318 0.000 2.450 54 F HA 0.743 5.270 4.527 -0.000 0.000 0.332 54 F C 0.543 176.596 175.800 0.423 0.000 1.093 54 F CA -0.055 58.180 58.000 0.391 0.000 1.003 54 F CB 2.228 41.459 39.000 0.385 0.000 1.151 54 F HN 0.392 nan 8.300 nan 0.000 0.474 55 A N 2.958 126.140 122.820 0.603 0.000 2.587 55 A HA 0.674 4.994 4.320 -0.000 0.000 0.293 55 A C -1.574 176.212 177.584 0.338 0.000 1.087 55 A CA -0.952 51.380 52.037 0.491 0.000 0.692 55 A CB 1.954 21.158 19.000 0.339 0.000 1.291 55 A HN 0.535 nan 8.150 nan 0.000 0.407 56 K N 1.251 121.747 120.400 0.161 0.000 2.265 56 K HA 0.257 4.577 4.320 -0.000 0.000 0.267 56 K C -0.824 175.757 176.600 -0.031 0.000 0.994 56 K CA -0.502 55.737 56.287 -0.080 0.000 0.860 56 K CB 1.172 33.418 32.500 -0.422 0.000 1.099 56 K HN 0.663 nan 8.250 nan 0.000 0.448 57 N N 1.590 120.256 118.700 -0.057 0.000 2.336 57 N HA 0.112 4.852 4.740 -0.000 0.000 0.189 57 N C 0.248 175.709 175.510 -0.083 0.000 1.113 57 N CA 0.076 53.113 53.050 -0.022 0.000 0.858 57 N CB 0.530 39.030 38.487 0.021 0.000 0.970 57 N HN 0.738 nan 8.380 nan 0.000 0.471 58 G N -0.264 108.419 108.800 -0.194 0.000 2.601 58 G HA2 0.390 4.350 3.960 -0.000 0.000 0.291 58 G HA3 0.390 4.350 3.960 -0.000 0.000 0.291 58 G C -2.459 172.253 174.900 -0.312 0.000 1.456 58 G CA -0.994 43.986 45.100 -0.201 0.000 0.804 58 G HN -0.275 nan 8.290 nan 0.000 0.499 59 P HA -0.160 nan 4.420 nan 0.000 0.219 59 P C 1.426 178.522 177.300 -0.339 0.000 1.161 59 P CA 2.816 65.800 63.100 -0.193 0.000 0.909 59 P CB 0.115 31.745 31.700 -0.118 0.000 0.793 60 T N -5.245 109.043 114.554 -0.443 0.000 3.415 60 T HA 0.417 4.767 4.350 -0.000 0.000 0.282 60 T C 0.150 174.298 174.700 -0.920 0.000 1.007 60 T CA -0.576 61.139 62.100 -0.642 0.000 0.958 60 T CB 0.017 68.755 68.868 -0.217 0.000 1.171 60 T HN -0.217 nan 8.240 nan 0.000 0.500 61 R N 1.003 120.835 120.500 -1.113 0.000 2.532 61 R HA 0.623 4.963 4.340 -0.000 0.000 0.297 61 R C -1.357 174.470 176.300 -0.788 0.000 0.984 61 R CA -1.066 54.639 56.100 -0.658 0.000 0.884 61 R CB 1.235 31.376 30.300 -0.264 0.000 1.182 61 R HN 0.425 nan 8.270 nan 0.000 0.442 62 W N 1.448 122.848 121.300 0.166 0.000 3.032 62 W HA 0.540 5.200 4.660 -0.000 0.000 0.341 62 W C -0.358 176.320 176.519 0.265 0.000 1.202 62 W CA -0.606 56.837 57.345 0.162 0.000 1.132 62 W CB 1.806 31.352 29.460 0.144 0.000 1.465 62 W HN 0.253 nan 8.180 nan 0.000 0.576 63 Q N 0.448 120.585 119.800 0.563 0.000 2.379 63 Q HA 0.298 4.638 4.340 -0.000 0.000 0.278 63 Q C -1.896 174.431 176.000 0.545 0.000 1.068 63 Q CA -0.955 55.137 55.803 0.481 0.000 0.816 63 Q CB 3.676 32.595 28.738 0.301 0.000 1.387 63 Q HN 0.332 nan 8.270 nan 0.000 0.413 64 Y N 2.276 122.785 120.300 0.348 0.000 2.331 64 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 64 Y C -1.031 175.015 175.900 0.243 0.000 0.992 64 Y CA -0.504 57.693 58.100 0.162 0.000 1.121 64 Y CB 1.051 39.622 38.460 0.185 0.000 1.184 64 Y HN 0.366 nan 8.280 nan 0.000 0.469 65 K N 7.019 127.252 120.400 -0.278 0.000 2.397 65 K HA 0.588 4.908 4.320 -0.000 0.000 0.253 65 K C -1.471 174.926 176.600 -0.340 0.000 0.932 65 K CA -0.721 55.434 56.287 -0.219 0.000 0.795 65 K CB 1.265 33.690 32.500 -0.125 0.000 1.159 65 K HN 0.792 nan 8.250 nan 0.000 0.424 66 R N 2.178 122.597 120.500 -0.134 0.000 2.621 66 R HA 0.306 4.646 4.340 -0.000 0.000 0.284 66 R C -0.980 175.326 176.300 0.010 0.000 0.998 66 R CA -0.812 55.246 56.100 -0.069 0.000 0.895 66 R CB 2.275 32.610 30.300 0.059 0.000 1.195 66 R HN 0.688 nan 8.270 nan 0.000 0.450 67 T N 2.988 117.540 114.554 -0.004 0.000 2.806 67 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 67 T C 0.233 174.956 174.700 0.038 0.000 0.966 67 T CA -0.316 61.801 62.100 0.029 0.000 1.060 67 T CB 0.771 69.640 68.868 0.001 0.000 0.927 67 T HN 0.333 nan 8.240 nan 0.000 0.485 68 I N 3.510 124.122 120.570 0.070 0.000 2.500 68 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 68 I C -0.457 175.686 176.117 0.044 0.000 1.063 68 I CA -0.562 60.752 61.300 0.023 0.000 1.062 68 I CB 1.543 39.505 38.000 -0.063 0.000 1.223 68 I HN 0.498 nan 8.210 nan 0.000 0.435 69 N N 5.182 123.896 118.700 0.024 0.000 2.738 69 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 69 N C -0.014 175.514 175.510 0.030 0.000 1.047 69 N CA 1.115 54.179 53.050 0.024 0.000 0.707 69 N CB -0.938 37.565 38.487 0.025 0.000 0.937 69 N HN 0.760 nan 8.380 nan 0.000 0.545 70 Q N -3.862 115.953 119.800 0.025 0.000 2.503 70 Q HA -0.208 4.132 4.340 -0.000 0.000 0.267 70 Q C -1.133 174.879 176.000 0.020 0.000 1.030 70 Q CA 1.127 56.941 55.803 0.017 0.000 1.041 70 Q CB -1.225 27.518 28.738 0.009 0.000 1.406 70 Q HN 0.327 nan 8.270 nan 0.000 0.524 71 V N 0.758 120.702 119.914 0.050 0.000 2.525 71 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 71 V C 0.219 176.362 176.094 0.081 0.000 1.034 71 V CA -0.805 61.520 62.300 0.042 0.000 0.863 71 V CB 2.012 33.900 31.823 0.109 0.000 0.999 71 V HN 0.099 nan 8.190 nan 0.000 0.423 72 V N 3.711 123.597 119.914 -0.046 0.000 2.649 72 V HA 0.455 4.575 4.120 -0.000 0.000 0.292 72 V C -0.047 175.904 176.094 -0.239 0.000 1.055 72 V CA -0.385 61.873 62.300 -0.070 0.000 1.023 72 V CB 0.629 32.389 31.823 -0.106 0.000 0.992 72 V HN 0.830 nan 8.190 nan 0.000 0.480 73 H N 3.925 122.796 119.070 -0.331 0.000 2.689 73 H HA 0.590 5.146 4.556 -0.000 0.000 0.346 73 H C -0.546 174.176 175.328 -1.010 0.000 1.037 73 H CA -0.678 54.957 56.048 -0.689 0.000 1.234 73 H CB 2.507 31.851 29.762 -0.697 0.000 1.572 73 H HN 0.584 nan 8.280 nan 0.000 0.524 74 R N 2.636 122.565 120.500 -0.952 0.000 2.750 74 R HA 0.384 4.724 4.340 -0.000 0.000 0.281 74 R C -1.232 174.709 176.300 -0.599 0.000 0.972 74 R CA -0.553 55.182 56.100 -0.608 0.000 0.912 74 R CB 2.162 32.322 30.300 -0.233 0.000 1.187 74 R HN 0.525 nan 8.270 nan 0.000 0.464 75 W N 0.586 121.977 121.300 0.153 0.000 3.038 75 W HA 0.379 5.039 4.660 -0.000 0.000 0.347 75 W C -0.238 176.421 176.519 0.233 0.000 1.219 75 W CA -1.458 55.989 57.345 0.171 0.000 1.142 75 W CB 1.167 30.709 29.460 0.137 0.000 1.484 75 W HN 0.753 nan 8.180 nan 0.000 0.586 76 G N 0.641 109.745 108.800 0.508 0.000 2.378 76 G HA2 0.231 4.191 3.960 -0.000 0.000 0.255 76 G HA3 0.231 4.191 3.960 -0.000 0.000 0.255 76 G C 0.941 176.134 174.900 0.488 0.000 1.270 76 G CA 0.110 45.487 45.100 0.463 0.000 0.876 76 G HN 0.457 nan 8.290 nan 0.000 0.521 77 S N 1.490 117.514 115.700 0.541 0.000 2.462 77 S HA -0.202 4.268 4.470 -0.000 0.000 0.243 77 S C 1.336 176.127 174.600 0.319 0.000 1.003 77 S CA 1.693 60.195 58.200 0.503 0.000 0.970 77 S CB -0.305 63.151 63.200 0.428 0.000 0.762 77 S HN 0.754 nan 8.310 nan 0.000 0.510 78 H N 0.191 119.577 119.070 0.527 0.000 2.827 78 H HA 0.217 4.773 4.556 -0.000 0.000 0.269 78 H C 2.273 177.781 175.328 0.300 0.000 1.031 78 H CA 0.768 57.093 56.048 0.462 0.000 1.202 78 H CB 0.417 30.457 29.762 0.463 0.000 1.511 78 H HN 0.616 nan 8.280 nan 0.000 0.517 79 T N -1.953 112.808 114.554 0.344 0.000 3.014 79 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 79 T C 2.074 176.617 174.700 -0.263 0.000 1.078 79 T CA 0.713 62.972 62.100 0.266 0.000 1.135 79 T CB -0.670 68.428 68.868 0.385 0.000 0.895 79 T HN 0.049 nan 8.240 nan 0.000 0.480 80 V N 3.227 122.792 119.914 -0.581 0.000 2.233 80 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 80 V C -0.026 175.422 176.094 -1.077 0.000 1.063 80 V CA 2.506 64.194 62.300 -1.019 0.000 1.032 80 V CB -1.803 29.031 31.823 -1.648 0.000 0.645 80 V HN 0.405 nan 8.190 nan 0.000 0.446 81 P HA -0.165 nan 4.420 nan 0.000 0.219 81 P C 0.527 177.030 177.300 -1.328 0.000 1.144 81 P CA 1.552 63.860 63.100 -1.320 0.000 0.806 81 P CB -0.173 30.639 31.700 -1.479 0.000 0.771 82 F N -2.586 116.962 119.950 -0.670 0.000 2.893 82 F HA 0.230 4.757 4.527 -0.000 0.000 0.340 82 F C 1.166 176.450 175.800 -0.859 0.000 1.300 82 F CA -0.417 57.076 58.000 -0.845 0.000 1.227 82 F CB -0.209 37.977 39.000 -1.357 0.000 1.044 82 F HN -0.262 nan 8.300 nan 0.000 0.512 83 L N 0.245 121.139 121.223 -0.548 0.000 2.446 83 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 83 L C 1.734 178.438 176.870 -0.276 0.000 1.116 83 L CA 0.914 55.500 54.840 -0.424 0.000 0.844 83 L CB -0.367 41.392 42.059 -0.499 0.000 0.970 83 L HN 0.302 nan 8.230 nan 0.000 0.457 84 L N -1.285 119.780 121.223 -0.263 0.000 2.463 84 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 84 L C 1.133 177.927 176.870 -0.126 0.000 1.088 84 L CA 0.439 55.181 54.840 -0.163 0.000 0.849 84 L CB -0.405 41.565 42.059 -0.148 0.000 1.012 84 L HN 0.123 nan 8.230 nan 0.000 0.468 85 E N 0.638 120.728 120.200 -0.182 0.000 2.392 85 E HA 0.206 4.556 4.350 -0.000 0.000 0.259 85 E C -1.880 174.696 176.600 -0.041 0.000 1.108 85 E CA -1.712 54.614 56.400 -0.124 0.000 0.916 85 E CB -0.216 29.345 29.700 -0.231 0.000 0.989 85 E HN 0.056 nan 8.360 nan 0.000 0.432 86 P HA 0.021 nan 4.420 nan 0.000 0.274 86 P C 0.067 177.573 177.300 0.345 0.000 1.264 86 P CA 0.086 63.285 63.100 0.164 0.000 0.795 86 P CB 0.402 32.187 31.700 0.142 0.000 1.064 87 D N -1.513 119.055 120.400 0.281 0.000 2.599 87 D HA 0.083 4.723 4.640 -0.000 0.000 0.249 87 D C -0.538 175.853 176.300 0.152 0.000 1.313 87 D CA -0.212 53.986 54.000 0.330 0.000 0.815 87 D CB -0.258 40.706 40.800 0.274 0.000 1.077 87 D HN 0.595 nan 8.370 nan 0.000 0.492 88 N N -0.190 118.578 118.700 0.114 0.000 2.647 88 N HA 0.291 5.031 4.740 -0.000 0.000 0.259 88 N C -2.082 173.451 175.510 0.037 0.000 1.098 88 N CA -0.807 52.266 53.050 0.040 0.000 0.984 88 N CB 1.802 40.312 38.487 0.038 0.000 1.683 88 N HN -0.009 nan 8.380 nan 0.000 0.501 89 I N 1.502 122.075 120.570 0.004 0.000 2.439 89 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 89 I C -0.317 175.802 176.117 0.002 0.000 1.021 89 I CA 0.096 61.402 61.300 0.010 0.000 1.091 89 I CB 0.784 38.785 38.000 0.002 0.000 1.242 89 I HN 0.876 nan 8.210 nan 0.000 0.439 90 N N 5.222 123.928 118.700 0.010 0.000 2.725 90 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 90 N C 0.884 176.396 175.510 0.004 0.000 1.103 90 N CA 0.707 53.761 53.050 0.007 0.000 0.707 90 N CB -1.101 37.389 38.487 0.004 0.000 1.043 90 N HN 1.279 nan 8.380 nan 0.000 0.553 91 G N -0.760 108.044 108.800 0.007 0.000 2.179 91 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 91 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 91 G C -0.000 174.898 174.900 -0.004 0.000 0.977 91 G CA 0.717 45.820 45.100 0.005 0.000 0.641 91 G HN 0.434 nan 8.290 nan 0.000 0.533 92 K N 1.344 121.736 120.400 -0.014 0.000 2.213 92 K HA 0.498 4.818 4.320 -0.000 0.000 0.270 92 K C 0.309 176.877 176.600 -0.053 0.000 1.002 92 K CA -0.266 56.002 56.287 -0.032 0.000 0.868 92 K CB 0.920 33.396 32.500 -0.040 0.000 1.093 92 K HN 0.087 nan 8.250 nan 0.000 0.454 93 T N 2.847 117.366 114.554 -0.059 0.000 2.902 93 T HA 0.026 4.376 4.350 -0.000 0.000 0.301 93 T C 0.079 174.662 174.700 -0.195 0.000 1.012 93 T CA -0.190 61.860 62.100 -0.084 0.000 1.151 93 T CB -0.085 68.749 68.868 -0.057 0.000 0.946 93 T HN 0.549 nan 8.240 nan 0.000 0.542 94 C N 3.654 122.766 119.300 -0.314 0.000 2.364 94 C HA 0.837 5.297 4.460 -0.000 0.000 0.356 94 C C 1.230 175.598 174.990 -1.036 0.000 1.201 94 C CA -0.793 57.799 59.018 -0.709 0.000 2.227 94 C CB 0.571 27.721 27.740 -0.983 0.000 2.387 94 C HN 1.084 nan 8.230 nan 0.000 0.546 95 T N -0.954 112.919 114.554 -1.134 0.000 2.669 95 T HA 0.777 5.127 4.350 -0.000 0.000 0.283 95 T C -0.743 173.488 174.700 -0.780 0.000 1.019 95 T CA -0.533 61.032 62.100 -0.893 0.000 1.039 95 T CB 1.385 70.053 68.868 -0.334 0.000 1.374 95 T HN 1.059 nan 8.240 nan 0.000 0.523 96 A N 0.906 123.627 122.820 -0.165 0.000 2.260 96 A HA 0.689 5.009 4.320 -0.000 0.000 0.308 96 A C 0.193 177.733 177.584 -0.074 0.000 1.254 96 A CA -0.569 51.510 52.037 0.070 0.000 0.874 96 A CB 0.410 19.639 19.000 0.382 0.000 1.153 96 A HN 0.883 nan 8.150 nan 0.000 0.527 97 S N 2.065 117.692 115.700 -0.122 0.000 2.433 97 S HA 0.443 4.913 4.470 -0.000 0.000 0.310 97 S C -0.533 174.000 174.600 -0.113 0.000 1.097 97 S CA -0.510 57.625 58.200 -0.107 0.000 1.103 97 S CB -0.016 63.106 63.200 -0.130 0.000 0.992 97 S HN 0.748 nan 8.310 nan 0.000 0.469 98 H N 3.811 122.834 119.070 -0.080 0.000 2.767 98 H HA 0.206 4.762 4.556 -0.000 0.000 0.316 98 H C 0.620 175.788 175.328 -0.266 0.000 1.059 98 H CA -0.247 55.741 56.048 -0.099 0.000 1.461 98 H CB 0.815 30.520 29.762 -0.095 0.000 1.475 98 H HN 0.408 nan 8.280 nan 0.000 0.531 99 L N 2.937 124.097 121.223 -0.105 0.000 2.529 99 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 99 L C 1.635 178.292 176.870 -0.354 0.000 1.113 99 L CA 0.770 55.459 54.840 -0.252 0.000 0.861 99 L CB -0.118 41.871 42.059 -0.117 0.000 1.012 99 L HN 0.801 nan 8.230 nan 0.000 0.461 100 C N -3.560 115.612 119.300 -0.213 0.000 2.926 100 C HA 0.294 4.754 4.460 -0.000 0.000 0.272 100 C C 0.950 175.894 174.990 -0.076 0.000 1.249 100 C CA -0.469 58.455 59.018 -0.157 0.000 1.691 100 C CB -0.829 26.899 27.740 -0.019 0.000 1.983 100 C HN 0.578 nan 8.230 nan 0.000 0.615 101 H N 1.072 120.140 119.070 -0.002 0.000 2.820 101 H HA -0.151 4.405 4.556 -0.000 0.000 0.295 101 H C -0.327 174.895 175.328 -0.176 0.000 1.187 101 H CA 1.552 57.548 56.048 -0.087 0.000 1.144 101 H CB -1.959 27.739 29.762 -0.107 0.000 1.354 101 H HN 0.704 nan 8.280 nan 0.000 0.395 102 N N 0.734 119.336 118.700 -0.164 0.000 2.531 102 N HA 0.138 4.878 4.740 -0.000 0.000 0.268 102 N C 1.066 176.277 175.510 -0.498 0.000 1.023 102 N CA 0.383 53.307 53.050 -0.209 0.000 0.896 102 N CB 1.021 39.473 38.487 -0.059 0.000 1.233 102 N HN 0.118 nan 8.380 nan 0.000 0.512 103 T N 2.162 116.453 114.554 -0.437 0.000 2.607 103 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 103 T C 1.683 176.375 174.700 -0.014 0.000 1.049 103 T CA 1.131 63.036 62.100 -0.325 0.000 1.162 103 T CB -0.119 68.771 68.868 0.037 0.000 0.863 103 T HN 0.482 nan 8.240 nan 0.000 0.424 104 R N 0.206 120.705 120.500 -0.003 0.000 2.170 104 R HA -0.024 4.316 4.340 -0.000 0.000 0.242 104 R C 1.577 177.603 176.300 -0.458 0.000 1.145 104 R CA 0.495 56.430 56.100 -0.274 0.000 0.984 104 R CB -0.953 29.261 30.300 -0.144 0.000 0.869 104 R HN 0.449 nan 8.270 nan 0.000 0.455 105 C N 1.065 120.275 119.300 -0.150 0.000 2.662 105 C HA 0.020 4.480 4.460 -0.000 0.000 0.420 105 C C 0.998 176.049 174.990 0.101 0.000 1.314 105 C CA -0.328 58.702 59.018 0.019 0.000 1.963 105 C CB 0.007 27.868 27.740 0.202 0.000 2.686 105 C HN 0.458 nan 8.230 nan 0.000 0.609 106 H N 2.820 122.022 119.070 0.220 0.000 3.052 106 H HA 0.206 4.762 4.556 -0.000 0.000 0.257 106 H C 0.150 175.539 175.328 0.102 0.000 1.193 106 H CA -0.146 56.016 56.048 0.189 0.000 1.072 106 H CB -0.165 29.534 29.762 -0.106 0.000 1.685 106 H HN 0.715 nan 8.280 nan 0.000 0.630 107 N N 3.940 122.753 118.700 0.189 0.000 2.438 107 N HA -0.007 4.733 4.740 -0.000 0.000 0.267 107 N C -1.523 174.042 175.510 0.092 0.000 1.222 107 N CA -1.505 51.524 53.050 -0.035 0.000 0.930 107 N CB 1.399 39.836 38.487 -0.083 0.000 1.083 107 N HN 0.058 nan 8.380 nan 0.000 0.476 108 P HA -0.143 nan 4.420 nan 0.000 0.223 108 P C 1.319 178.706 177.300 0.144 0.000 1.144 108 P CA 0.966 64.160 63.100 0.157 0.000 0.783 108 P CB 0.348 32.099 31.700 0.085 0.000 0.771 109 L N -1.290 119.998 121.223 0.107 0.000 2.376 109 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 109 L C 1.624 178.716 176.870 0.370 0.000 1.133 109 L CA 0.895 55.846 54.840 0.186 0.000 0.816 109 L CB -0.809 41.341 42.059 0.152 0.000 0.933 109 L HN 0.156 nan 8.230 nan 0.000 0.449 110 H N -0.584 118.575 119.070 0.148 0.000 2.524 110 H HA 0.429 4.985 4.556 -0.000 0.000 0.297 110 H C -0.457 174.940 175.328 0.115 0.000 1.115 110 H CA -0.377 55.750 56.048 0.132 0.000 1.027 110 H CB 0.452 30.317 29.762 0.172 0.000 1.591 110 H HN 0.155 nan 8.280 nan 0.000 0.543 111 L N 0.556 121.933 121.223 0.257 0.000 2.491 111 L HA 0.545 4.885 4.340 -0.000 0.000 0.254 111 L C -0.822 176.213 176.870 0.275 0.000 1.048 111 L CA -1.031 53.949 54.840 0.233 0.000 0.855 111 L CB 2.727 45.002 42.059 0.360 0.000 1.466 111 L HN 0.311 nan 8.230 nan 0.000 0.409 112 C N -2.222 117.150 119.300 0.119 0.000 3.307 112 C HA 0.422 4.882 4.460 -0.000 0.000 0.333 112 C C -1.748 172.945 174.990 -0.494 0.000 1.291 112 C CA -0.937 58.002 59.018 -0.131 0.000 1.273 112 C CB 1.432 29.137 27.740 -0.058 0.000 1.580 112 C HN 0.942 nan 8.230 nan 0.000 0.481 113 W N 3.219 123.956 121.300 -0.938 0.000 2.283 113 W HA 0.561 5.221 4.660 -0.000 0.000 0.317 113 W C -0.432 175.876 176.519 -0.352 0.000 1.042 113 W CA 0.094 56.969 57.345 -0.783 0.000 1.348 113 W CB 0.970 29.920 29.460 -0.849 0.000 1.216 113 W HN 0.998 nan 8.180 nan 0.000 0.404 114 E N 2.238 122.166 120.200 -0.455 0.000 2.430 114 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 114 E C -0.542 175.854 176.600 -0.339 0.000 1.003 114 E CA -0.803 55.410 56.400 -0.311 0.000 0.801 114 E CB 1.244 30.831 29.700 -0.188 0.000 1.313 114 E HN 0.178 nan 8.360 nan 0.000 0.459 115 S N 0.060 115.630 115.700 -0.218 0.000 2.592 115 S HA 0.212 4.682 4.470 -0.000 0.000 0.256 115 S C 1.216 175.730 174.600 -0.143 0.000 1.369 115 S CA 0.058 58.152 58.200 -0.177 0.000 0.984 115 S CB 0.860 64.000 63.200 -0.099 0.000 0.919 115 S HN 0.796 nan 8.310 nan 0.000 0.576 116 A N 0.296 123.053 122.820 -0.105 0.000 1.968 116 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 116 A C 1.815 179.388 177.584 -0.017 0.000 1.169 116 A CA 1.388 53.387 52.037 -0.064 0.000 0.638 116 A CB -0.932 18.041 19.000 -0.045 0.000 0.812 116 A HN 0.840 nan 8.150 nan 0.000 0.446 117 D N 0.299 120.694 120.400 -0.007 0.000 2.091 117 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 117 D C 1.430 177.763 176.300 0.055 0.000 0.980 117 D CA 1.174 55.194 54.000 0.032 0.000 0.831 117 D CB -0.358 40.457 40.800 0.025 0.000 0.987 117 D HN 0.353 nan 8.370 nan 0.000 0.460 118 D N 0.440 120.857 120.400 0.027 0.000 2.116 118 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 118 D C 1.778 178.089 176.300 0.018 0.000 0.998 118 D CA 0.811 54.837 54.000 0.043 0.000 0.836 118 D CB -0.284 40.512 40.800 -0.006 0.000 0.951 118 D HN 0.131 nan 8.370 nan 0.000 0.449 119 N N 1.560 120.245 118.700 -0.025 0.000 2.036 119 N HA -0.192 4.548 4.740 -0.000 0.000 0.195 119 N C 1.585 177.121 175.510 0.043 0.000 1.037 119 N CA 1.393 54.426 53.050 -0.028 0.000 0.855 119 N CB -0.172 38.287 38.487 -0.047 0.000 1.033 119 N HN 0.117 nan 8.380 nan 0.000 0.423 120 K N -0.558 119.889 120.400 0.079 0.000 2.057 120 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 120 K C 2.009 178.755 176.600 0.243 0.000 1.049 120 K CA 1.226 57.596 56.287 0.138 0.000 0.931 120 K CB -0.596 32.015 32.500 0.184 0.000 0.714 120 K HN 0.354 nan 8.250 nan 0.000 0.440 121 G N 0.998 109.966 108.800 0.279 0.000 2.469 121 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 121 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 121 G C 1.370 176.507 174.900 0.396 0.000 1.150 121 G CA 0.766 46.098 45.100 0.386 0.000 0.763 121 G HN 0.286 nan 8.290 nan 0.000 0.561 122 R N 0.005 120.669 120.500 0.273 0.000 2.261 122 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 122 R C 2.208 178.622 176.300 0.189 0.000 1.141 122 R CA 0.861 57.114 56.100 0.255 0.000 1.001 122 R CB -0.159 30.177 30.300 0.059 0.000 0.866 122 R HN 0.244 nan 8.270 nan 0.000 0.468 123 N N -0.539 118.167 118.700 0.009 0.000 2.223 123 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 123 N C 0.397 175.585 175.510 -0.537 0.000 1.016 123 N CA 0.978 53.742 53.050 -0.477 0.000 0.863 123 N CB 0.092 38.016 38.487 -0.938 0.000 0.983 123 N HN 0.366 nan 8.380 nan 0.000 0.429 124 W N -0.523 120.830 121.300 0.089 0.000 2.966 124 W HA 0.323 4.983 4.660 -0.000 0.000 0.406 124 W C -0.080 176.558 176.519 0.198 0.000 1.027 124 W CA -1.139 56.284 57.345 0.130 0.000 1.930 124 W CB -0.678 28.832 29.460 0.084 0.000 1.144 124 W HN -0.140 nan 8.180 nan 0.000 0.626 125 C N 4.330 123.815 119.300 0.310 0.000 2.632 125 C HA 0.066 4.526 4.460 -0.000 0.000 0.415 125 C C 0.165 175.194 174.990 0.065 0.000 1.332 125 C CA -1.205 57.945 59.018 0.221 0.000 1.874 125 C CB 0.607 28.507 27.740 0.267 0.000 2.596 125 C HN 0.079 nan 8.230 nan 0.000 0.590 126 P HA 0.117 nan 4.420 nan 0.000 0.221 126 P C 0.532 177.620 177.300 -0.354 0.000 1.145 126 P CA 1.852 64.639 63.100 -0.522 0.000 0.795 126 P CB -0.083 31.426 31.700 -0.319 0.000 0.775 127 G N -0.247 108.476 108.800 -0.128 0.000 2.497 127 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 127 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 127 G C -2.525 172.355 174.900 -0.035 0.000 1.288 127 G CA -0.220 44.839 45.100 -0.069 0.000 0.899 127 G HN -0.151 nan 8.290 nan 0.000 0.608 128 P HA -0.022 nan 4.420 nan 0.000 0.223 128 P C 0.971 178.264 177.300 -0.010 0.000 1.151 128 P CA 1.001 64.103 63.100 0.003 0.000 0.787 128 P CB 0.215 31.921 31.700 0.010 0.000 0.788 129 N N -0.768 117.916 118.700 -0.026 0.000 2.254 129 N HA 0.057 4.797 4.740 -0.000 0.000 0.190 129 N C 1.673 177.156 175.510 -0.045 0.000 1.107 129 N CA 0.424 53.458 53.050 -0.027 0.000 0.869 129 N CB 0.220 38.694 38.487 -0.022 0.000 0.983 129 N HN 0.129 nan 8.380 nan 0.000 0.487 130 G N -0.789 107.965 108.800 -0.078 0.000 2.887 130 G HA2 0.264 4.224 3.960 -0.000 0.000 0.211 130 G HA3 0.264 4.224 3.960 -0.000 0.000 0.211 130 G C 0.786 175.643 174.900 -0.072 0.000 1.152 130 G CA 0.505 45.536 45.100 -0.114 0.000 0.769 130 G HN 0.316 nan 8.290 nan 0.000 0.541 131 G N -1.255 107.517 108.800 -0.046 0.000 2.148 131 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.120 131 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.120 131 G C 0.320 175.206 174.900 -0.024 0.000 1.034 131 G CA -0.163 44.923 45.100 -0.024 0.000 0.710 131 G HN 0.761 nan 8.290 nan 0.000 0.495 132 C N 1.095 120.383 119.300 -0.020 0.000 2.634 132 C HA 0.452 4.912 4.460 -0.000 0.000 0.417 132 C C 2.072 177.050 174.990 -0.020 0.000 1.334 132 C CA 1.059 60.071 59.018 -0.011 0.000 1.829 132 C CB 0.360 28.132 27.740 0.053 0.000 2.665 132 C HN 1.451 nan 8.230 nan 0.000 0.614 133 V N 2.290 122.157 119.914 -0.079 0.000 3.346 133 V HA 0.342 4.462 4.120 -0.000 0.000 0.309 133 V C 0.592 176.667 176.094 -0.033 0.000 1.457 133 V CA -0.060 62.207 62.300 -0.055 0.000 1.069 133 V CB -1.543 30.238 31.823 -0.069 0.000 0.944 133 V HN 0.941 nan 8.190 nan 0.000 0.449 134 H N 1.100 120.184 119.070 0.023 0.000 3.034 134 H HA 0.455 5.011 4.556 -0.000 0.000 0.324 134 H C 1.712 177.051 175.328 0.018 0.000 1.015 134 H CA 0.549 56.611 56.048 0.022 0.000 1.429 134 H CB 1.813 31.589 29.762 0.023 0.000 1.429 134 H HN 0.440 nan 8.280 nan 0.000 0.585 135 A N 3.927 126.839 122.820 0.153 0.000 1.884 135 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 135 A C 1.047 178.679 177.584 0.080 0.000 1.197 135 A CA 1.403 53.493 52.037 0.088 0.000 0.637 135 A CB -0.286 18.756 19.000 0.069 0.000 0.827 135 A HN 0.445 nan 8.150 nan 0.000 0.450 136 V N 1.111 121.070 119.914 0.075 0.000 2.299 136 V HA 0.242 4.362 4.120 -0.000 0.000 0.255 136 V C 0.573 176.698 176.094 0.051 0.000 1.100 136 V CA -0.478 61.850 62.300 0.046 0.000 0.938 136 V CB 0.166 31.998 31.823 0.015 0.000 1.139 136 V HN 0.366 nan 8.190 nan 0.000 0.490 137 V N 5.555 125.509 119.914 0.067 0.000 2.992 137 V HA -0.146 3.974 4.120 -0.000 0.000 0.294 137 V C 0.847 176.966 176.094 0.041 0.000 1.254 137 V CA 0.601 62.945 62.300 0.074 0.000 1.359 137 V CB 0.581 32.436 31.823 0.053 0.000 0.914 137 V HN 1.003 nan 8.190 nan 0.000 0.519 138 C N 5.911 125.248 119.300 0.061 0.000 2.595 138 C HA 0.296 4.756 4.460 -0.000 0.000 0.384 138 C C 1.595 176.582 174.990 -0.006 0.000 1.289 138 C CA -0.468 58.561 59.018 0.018 0.000 2.372 138 C CB 0.350 28.138 27.740 0.081 0.000 2.593 138 C HN 0.916 nan 8.230 nan 0.000 0.639 139 L N 1.492 122.685 121.223 -0.049 0.000 2.513 139 L HA 0.198 4.538 4.340 -0.000 0.000 0.222 139 L C 0.956 177.791 176.870 -0.058 0.000 1.096 139 L CA 0.573 55.372 54.840 -0.068 0.000 0.857 139 L CB -0.380 41.587 42.059 -0.153 0.000 1.026 139 L HN 0.782 nan 8.230 nan 0.000 0.469 140 R N -0.852 119.628 120.500 -0.034 0.000 2.712 140 R HA 0.287 4.627 4.340 -0.000 0.000 0.272 140 R C -1.054 175.263 176.300 0.028 0.000 1.032 140 R CA -0.783 55.313 56.100 -0.006 0.000 0.874 140 R CB 1.068 31.368 30.300 -0.001 0.000 1.256 140 R HN -0.165 nan 8.270 nan 0.000 0.468 141 Q N 1.367 121.169 119.800 0.003 0.000 2.288 141 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 141 Q C 0.041 176.052 176.000 0.018 0.000 0.932 141 Q CA 0.023 55.811 55.803 -0.024 0.000 0.902 141 Q CB 1.141 29.803 28.738 -0.125 0.000 1.203 141 Q HN 0.811 nan 8.270 nan 0.000 0.415 142 G N 3.996 112.818 108.800 0.036 0.000 2.460 142 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.230 142 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.230 142 G C -1.970 172.842 174.900 -0.147 0.000 1.248 142 G CA -0.853 44.202 45.100 -0.075 0.000 0.863 142 G HN 0.685 nan 8.290 nan 0.000 0.549 143 P HA 0.109 nan 4.420 nan 0.000 0.249 143 P C 0.895 178.066 177.300 -0.216 0.000 1.229 143 P CA 0.054 63.005 63.100 -0.248 0.000 0.788 143 P CB 0.406 31.908 31.700 -0.329 0.000 1.072 144 L N -2.537 118.509 121.223 -0.294 0.000 2.858 144 L HA 0.285 4.625 4.340 -0.000 0.000 0.251 144 L C 0.344 177.234 176.870 0.033 0.000 1.149 144 L CA -1.079 53.608 54.840 -0.256 0.000 0.955 144 L CB -1.046 40.569 42.059 -0.740 0.000 1.289 144 L HN -0.055 nan 8.230 nan 0.000 0.542 145 Y N 0.697 120.984 120.300 -0.022 0.000 2.610 145 Y HA 0.441 4.991 4.550 -0.000 0.000 0.332 145 Y C 0.806 176.762 175.900 0.092 0.000 1.201 145 Y CA 0.863 59.031 58.100 0.113 0.000 1.465 145 Y CB 0.366 38.866 38.460 0.066 0.000 1.283 145 Y HN 0.135 nan 8.280 nan 0.000 0.563 146 G N 4.706 113.083 108.800 -0.703 0.000 2.327 146 G HA2 0.160 4.120 3.960 -0.000 0.000 0.291 146 G HA3 0.160 4.120 3.960 -0.000 0.000 0.291 146 G C -2.469 172.207 174.900 -0.373 0.000 1.290 146 G CA -0.462 44.326 45.100 -0.520 0.000 0.857 146 G HN 0.466 nan 8.290 nan 0.000 0.520 147 P HA 0.379 nan 4.420 nan 0.000 0.239 147 P C 1.081 178.328 177.300 -0.089 0.000 1.188 147 P CA 1.636 64.652 63.100 -0.140 0.000 0.794 147 P CB 0.471 32.114 31.700 -0.096 0.000 0.937 148 G N 0.165 108.925 108.800 -0.066 0.000 2.728 148 G HA2 0.109 4.069 3.960 -0.000 0.000 0.294 148 G HA3 0.109 4.069 3.960 -0.000 0.000 0.294 148 G C -0.056 174.828 174.900 -0.026 0.000 1.342 148 G CA -0.379 44.702 45.100 -0.032 0.000 0.866 148 G HN 0.447 nan 8.290 nan 0.000 0.534 149 A N -0.445 122.366 122.820 -0.016 0.000 2.643 149 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 149 A C 0.817 178.391 177.584 -0.016 0.000 1.065 149 A CA 1.133 53.161 52.037 -0.014 0.000 0.986 149 A CB -0.036 18.959 19.000 -0.007 0.000 1.212 149 A HN 1.686 nan 8.150 nan 0.000 0.516 150 T N 0.918 115.458 114.554 -0.023 0.000 2.849 150 T HA 0.121 4.471 4.350 -0.000 0.000 0.289 150 T C 1.739 176.426 174.700 -0.021 0.000 1.010 150 T CA 0.529 62.614 62.100 -0.026 0.000 1.161 150 T CB 0.900 69.748 68.868 -0.035 0.000 0.989 150 T HN 0.203 nan 8.240 nan 0.000 0.523 151 V N 2.470 122.373 119.914 -0.019 0.000 2.239 151 V HA 0.135 4.255 4.120 -0.000 0.000 0.242 151 V C 1.283 177.368 176.094 -0.016 0.000 1.038 151 V CA 1.518 63.808 62.300 -0.015 0.000 1.002 151 V CB -0.656 31.159 31.823 -0.013 0.000 0.641 151 V HN 1.026 nan 8.190 nan 0.000 0.449 152 A N -0.318 122.491 122.820 -0.018 0.000 2.355 152 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 152 A C 0.146 177.716 177.584 -0.023 0.000 1.094 152 A CA 0.116 52.142 52.037 -0.018 0.000 0.764 152 A CB 1.184 20.175 19.000 -0.015 0.000 1.230 152 A HN 0.404 nan 8.150 nan 0.000 0.448 153 G N 1.163 109.951 108.800 -0.021 0.000 2.543 153 G HA2 0.632 4.592 3.960 -0.000 0.000 0.290 153 G HA3 0.632 4.592 3.960 -0.000 0.000 0.290 153 G C -2.220 172.665 174.900 -0.026 0.000 1.310 153 G CA -1.281 43.804 45.100 -0.025 0.000 1.025 153 G HN 0.633 nan 8.290 nan 0.000 0.502 154 P HA 0.167 nan 4.420 nan 0.000 0.269 154 P C -0.712 176.577 177.300 -0.018 0.000 1.209 154 P CA 0.182 63.262 63.100 -0.033 0.000 0.776 154 P CB 1.183 32.861 31.700 -0.037 0.000 0.876 155 Q N 1.271 121.063 119.800 -0.015 0.000 2.774 155 Q HA 0.151 4.491 4.340 -0.000 0.000 0.232 155 Q C -2.068 173.951 176.000 0.031 0.000 0.985 155 Q CA -0.660 55.149 55.803 0.009 0.000 1.058 155 Q CB 1.298 30.039 28.738 0.004 0.000 1.789 155 Q HN 0.663 nan 8.270 nan 0.000 0.487 156 Q N 3.460 123.301 119.800 0.068 0.000 2.342 156 Q HA 0.549 4.889 4.340 -0.000 0.000 0.267 156 Q C -0.278 175.776 176.000 0.091 0.000 1.038 156 Q CA -0.933 54.946 55.803 0.127 0.000 0.832 156 Q CB 2.383 31.271 28.738 0.249 0.000 1.323 156 Q HN 0.665 nan 8.270 nan 0.000 0.448 157 R N 2.125 122.681 120.500 0.094 0.000 2.064 157 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 157 R C 1.453 177.771 176.300 0.029 0.000 1.144 157 R CA 1.819 57.952 56.100 0.056 0.000 0.932 157 R CB -0.825 29.512 30.300 0.061 0.000 0.833 157 R HN 0.895 nan 8.270 nan 0.000 0.429 158 G N -1.021 107.798 108.800 0.031 0.000 2.961 158 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.150 158 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.150 158 G C 0.342 175.176 174.900 -0.109 0.000 1.864 158 G CA 0.459 45.517 45.100 -0.070 0.000 0.992 158 G HN 0.363 nan 8.290 nan 0.000 0.458 159 S N -1.502 114.046 115.700 -0.255 0.000 2.952 159 S HA 0.173 4.643 4.470 -0.000 0.000 0.238 159 S C 0.770 175.181 174.600 -0.316 0.000 0.780 159 S CA -0.434 57.643 58.200 -0.205 0.000 1.150 159 S CB -0.217 62.863 63.200 -0.200 0.000 1.320 159 S HN 0.497 nan 8.310 nan 0.000 0.540 160 H N -0.031 118.838 119.070 -0.336 0.000 2.547 160 H HA 0.252 4.808 4.556 -0.000 0.000 0.272 160 H C -0.054 174.745 175.328 -0.881 0.000 0.989 160 H CA 0.846 56.494 56.048 -0.666 0.000 1.214 160 H CB 0.119 29.314 29.762 -0.945 0.000 1.389 160 H HN 0.402 nan 8.280 nan 0.000 0.577 161 F N -0.741 119.260 119.950 0.086 0.000 2.631 161 F HA 0.444 4.971 4.527 -0.000 0.000 0.328 161 F C 0.151 175.964 175.800 0.021 0.000 1.067 161 F CA -1.394 56.636 58.000 0.050 0.000 0.969 161 F CB 1.722 40.748 39.000 0.042 0.000 1.332 161 F HN -0.250 nan 8.300 nan 0.000 0.490 162 V N -1.160 118.895 119.914 0.235 0.000 3.159 162 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 162 V C -1.037 175.116 176.094 0.098 0.000 1.190 162 V CA -0.890 61.483 62.300 0.121 0.000 1.037 162 V CB 1.385 33.253 31.823 0.074 0.000 1.060 162 V HN 0.610 nan 8.190 nan 0.000 0.437 163 V N 0.000 119.948 119.914 0.056 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.318 62.300 0.030 0.000 1.235 163 V CB 0.000 31.832 31.823 0.015 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556