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_B 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 0.000 177.648 177.584 0.106 0.000 1.274 2 A CA 0.000 52.093 52.037 0.093 0.000 0.836 2 A CB 0.000 19.072 19.000 0.119 0.000 0.831 3 L N 2.665 123.983 121.223 0.158 0.000 2.485 3 L HA 0.311 4.650 4.340 -0.001 0.000 0.275 3 L C 1.080 177.993 176.870 0.072 0.000 1.207 3 L CA 0.765 55.686 54.840 0.135 0.000 0.855 3 L CB 0.905 43.089 42.059 0.208 0.000 1.114 3 L HN 0.834 nan 8.230 nan 0.000 0.485 4 T N -0.875 113.703 114.554 0.040 0.000 2.922 4 T HA 0.054 4.404 4.350 -0.001 0.000 0.285 4 T C 1.107 175.808 174.700 0.001 0.000 1.005 4 T CA -0.733 61.378 62.100 0.018 0.000 1.061 4 T CB 1.270 70.142 68.868 0.008 0.000 1.007 4 T HN 0.626 nan 8.240 nan 0.000 0.502 5 N N 1.641 120.335 118.700 -0.009 0.000 2.060 5 N HA -0.230 4.510 4.740 -0.001 0.000 0.195 5 N C 2.049 177.537 175.510 -0.037 0.000 1.028 5 N CA 2.038 55.072 53.050 -0.027 0.000 0.861 5 N CB -0.810 37.662 38.487 -0.025 0.000 1.029 5 N HN 0.847 nan 8.380 nan 0.000 0.428 6 A N 0.736 123.540 122.820 -0.027 0.000 1.933 6 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 6 A C 2.216 179.781 177.584 -0.031 0.000 1.175 6 A CA 1.333 53.352 52.037 -0.029 0.000 0.628 6 A CB -0.508 18.479 19.000 -0.021 0.000 0.814 6 A HN 0.545 nan 8.150 nan 0.000 0.444 7 Q N -0.629 119.157 119.800 -0.023 0.000 2.123 7 Q HA -0.070 4.269 4.340 -0.001 0.000 0.199 7 Q C 1.992 177.972 176.000 -0.034 0.000 0.966 7 Q CA 1.000 56.791 55.803 -0.020 0.000 0.845 7 Q CB -0.234 28.500 28.738 -0.006 0.000 0.907 7 Q HN 0.594 nan 8.270 nan 0.000 0.439 8 I N 1.041 121.582 120.570 -0.048 0.000 2.076 8 I HA -0.294 3.876 4.170 -0.001 0.000 0.237 8 I C 2.390 178.426 176.117 -0.134 0.000 1.059 8 I CA 1.456 62.691 61.300 -0.108 0.000 1.317 8 I CB -0.976 36.951 38.000 -0.121 0.000 1.037 8 I HN 0.271 nan 8.210 nan 0.000 0.398 9 L N 0.805 121.962 121.223 -0.110 0.000 2.089 9 L HA -0.272 4.068 4.340 -0.001 0.000 0.213 9 L C 2.809 179.631 176.870 -0.080 0.000 1.079 9 L CA 1.654 56.431 54.840 -0.106 0.000 0.758 9 L CB -0.755 41.256 42.059 -0.080 0.000 0.891 9 L HN 0.267 nan 8.230 nan 0.000 0.433 10 A N -0.421 122.365 122.820 -0.056 0.000 1.883 10 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 10 A C 2.311 179.889 177.584 -0.011 0.000 1.186 10 A CA 2.109 54.128 52.037 -0.029 0.000 0.624 10 A CB -0.880 18.107 19.000 -0.021 0.000 0.822 10 A HN 0.212 nan 8.150 nan 0.000 0.444 11 V N 0.101 119.998 119.914 -0.028 0.000 2.237 11 V HA -0.294 3.825 4.120 -0.001 0.000 0.245 11 V C 2.401 178.506 176.094 0.018 0.000 1.046 11 V CA 2.083 64.391 62.300 0.013 0.000 1.007 11 V CB -0.879 30.873 31.823 -0.119 0.000 0.638 11 V HN 0.572 nan 8.190 nan 0.000 0.445 12 I N 0.327 120.820 120.570 -0.128 0.000 2.143 12 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 12 I C 2.429 178.553 176.117 0.012 0.000 1.068 12 I CA 2.052 63.260 61.300 -0.154 0.000 1.326 12 I CB -0.525 37.326 38.000 -0.248 0.000 1.028 12 I HN 0.410 nan 8.210 nan 0.000 0.412 13 D N 0.240 120.633 120.400 -0.011 0.000 2.117 13 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 13 D C 2.347 178.668 176.300 0.034 0.000 0.987 13 D CA 1.979 55.981 54.000 0.003 0.000 0.829 13 D CB -0.152 40.635 40.800 -0.022 0.000 0.961 13 D HN 0.430 nan 8.370 nan 0.000 0.460 14 S N -0.135 115.610 115.700 0.074 0.000 2.382 14 S HA -0.183 4.286 4.470 -0.001 0.000 0.228 14 S C 1.885 176.554 174.600 0.114 0.000 1.027 14 S CA 0.587 58.847 58.200 0.100 0.000 0.991 14 S CB -0.866 62.427 63.200 0.154 0.000 0.823 14 S HN 0.422 nan 8.310 nan 0.000 0.469 15 W N 2.593 123.835 121.300 -0.097 0.000 2.322 15 W HA -0.110 4.550 4.660 -0.001 0.000 0.326 15 W C 2.273 178.645 176.519 -0.246 0.000 1.224 15 W CA 1.915 59.054 57.345 -0.343 0.000 1.257 15 W CB -0.617 28.576 29.460 -0.446 0.000 1.174 15 W HN 0.290 nan 8.180 nan 0.000 0.460 16 E N -0.247 119.990 120.200 0.062 0.000 2.169 16 E HA -0.314 4.036 4.350 -0.001 0.000 0.202 16 E C 1.933 178.361 176.600 -0.287 0.000 1.016 16 E CA 2.016 58.329 56.400 -0.146 0.000 0.817 16 E CB -0.336 29.357 29.700 -0.011 0.000 0.736 16 E HN 0.557 nan 8.360 nan 0.000 0.462 17 E N -0.153 119.930 120.200 -0.195 0.000 2.015 17 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 17 E C 2.268 178.698 176.600 -0.284 0.000 0.991 17 E CA 1.471 57.756 56.400 -0.191 0.000 0.802 17 E CB -0.157 29.477 29.700 -0.110 0.000 0.759 17 E HN 0.171 nan 8.360 nan 0.000 0.447 18 T N 1.337 115.717 114.554 -0.289 0.000 2.684 18 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 18 T C 2.153 176.370 174.700 -0.804 0.000 1.036 18 T CA 1.285 63.178 62.100 -0.344 0.000 1.148 18 T CB -0.295 68.503 68.868 -0.117 0.000 0.863 18 T HN -0.042 nan 8.240 nan 0.000 0.436 19 V N 1.429 120.740 119.914 -1.004 0.000 2.343 19 V HA -0.120 4.000 4.120 -0.001 0.000 0.247 19 V C 2.894 178.411 176.094 -0.961 0.000 1.051 19 V CA 1.901 63.315 62.300 -1.478 0.000 1.036 19 V CB -1.424 29.620 31.823 -1.299 0.000 0.654 19 V HN 0.619 nan 8.190 nan 0.000 0.451 20 G N -1.268 107.172 108.800 -0.601 0.000 2.499 20 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.221 20 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.221 20 G C 1.364 176.181 174.900 -0.137 0.000 1.109 20 G CA 0.686 45.594 45.100 -0.319 0.000 0.749 20 G HN 0.577 nan 8.290 nan 0.000 0.568 21 Q N -0.679 118.954 119.800 -0.280 0.000 2.204 21 Q HA 0.298 4.637 4.340 -0.001 0.000 0.209 21 Q C -0.222 175.771 176.000 -0.011 0.000 0.861 21 Q CA -0.607 55.119 55.803 -0.127 0.000 0.971 21 Q CB 0.244 28.905 28.738 -0.128 0.000 1.095 21 Q HN 0.511 nan 8.270 nan 0.000 0.486 22 F N 1.887 121.808 119.950 -0.049 0.000 2.459 22 F HA 0.172 4.699 4.527 -0.001 0.000 0.346 22 F C -1.637 174.119 175.800 -0.074 0.000 1.128 22 F CA -2.584 55.364 58.000 -0.087 0.000 1.268 22 F CB 0.451 39.375 39.000 -0.127 0.000 1.161 22 F HN -0.018 nan 8.300 nan 0.000 0.583 23 P HA 0.006 nan 4.420 nan 0.000 0.266 23 P C -0.822 176.407 177.300 -0.119 0.000 1.195 23 P CA -0.023 63.061 63.100 -0.027 0.000 0.768 23 P CB 0.586 32.262 31.700 -0.040 0.000 0.838 24 V N 5.074 124.857 119.914 -0.220 0.000 2.439 24 V HA 0.282 4.401 4.120 -0.001 0.000 0.282 24 V C 0.386 176.342 176.094 -0.230 0.000 1.039 24 V CA -0.291 61.784 62.300 -0.375 0.000 0.913 24 V CB 0.852 32.383 31.823 -0.486 0.000 0.983 24 V HN 0.360 nan 8.190 nan 0.000 0.460 25 I N 3.650 124.089 120.570 -0.219 0.000 2.406 25 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 25 I C 0.244 176.181 176.117 -0.301 0.000 0.999 25 I CA -0.228 60.917 61.300 -0.259 0.000 1.124 25 I CB 1.836 39.653 38.000 -0.305 0.000 1.289 25 I HN 0.495 nan 8.210 nan 0.000 0.441 26 T N 5.348 119.713 114.554 -0.315 0.000 2.729 26 T HA 0.329 4.678 4.350 -0.001 0.000 0.296 26 T C -0.129 174.323 174.700 -0.414 0.000 0.928 26 T CA -0.198 61.713 62.100 -0.314 0.000 1.045 26 T CB 0.180 68.925 68.868 -0.205 0.000 0.902 26 T HN 0.279 nan 8.240 nan 0.000 0.500 27 H N 1.855 120.807 119.070 -0.197 0.000 2.495 27 H HA 0.314 4.870 4.556 -0.001 0.000 0.348 27 H C -0.322 174.931 175.328 -0.125 0.000 1.113 27 H CA -0.589 55.379 56.048 -0.133 0.000 1.195 27 H CB 1.075 30.807 29.762 -0.049 0.000 1.521 27 H HN 0.679 nan 8.280 nan 0.000 0.509 28 H N 1.591 120.719 119.070 0.097 0.000 2.604 28 H HA 0.381 4.936 4.556 -0.001 0.000 0.306 28 H C -0.043 175.297 175.328 0.019 0.000 1.075 28 H CA -0.702 55.364 56.048 0.030 0.000 1.357 28 H CB 1.023 30.799 29.762 0.023 0.000 1.426 28 H HN 0.331 nan 8.280 nan 0.000 0.470 29 V N 2.363 122.360 119.914 0.138 0.000 2.876 29 V HA 0.566 4.686 4.120 -0.001 0.000 0.312 29 V C -2.835 173.272 176.094 0.023 0.000 1.085 29 V CA -2.798 59.534 62.300 0.054 0.000 0.945 29 V CB 2.333 34.168 31.823 0.020 0.000 1.017 29 V HN 0.563 nan 8.190 nan 0.000 0.428 30 P HA 0.388 nan 4.420 nan 0.000 0.282 30 P C 0.111 177.392 177.300 -0.031 0.000 1.262 30 P CA -0.182 62.907 63.100 -0.019 0.000 0.773 30 P CB 1.431 33.120 31.700 -0.019 0.000 0.879 31 L N 1.934 123.135 121.223 -0.036 0.000 2.513 31 L HA 0.428 4.767 4.340 -0.001 0.000 0.222 31 L C 1.313 178.141 176.870 -0.071 0.000 1.096 31 L CA 0.715 55.531 54.840 -0.040 0.000 0.857 31 L CB -0.688 41.357 42.059 -0.024 0.000 1.026 31 L HN 0.676 nan 8.230 nan 0.000 0.469 32 G N -1.326 107.423 108.800 -0.085 0.000 2.497 32 G HA2 0.299 4.259 3.960 -0.001 0.000 0.686 32 G HA3 0.299 4.259 3.960 -0.001 0.000 0.686 32 G C 0.344 175.201 174.900 -0.072 0.000 1.288 32 G CA -0.487 44.538 45.100 -0.124 0.000 0.899 32 G HN 0.599 nan 8.290 nan 0.000 0.608 33 G N -1.086 107.676 108.800 -0.064 0.000 2.225 33 G HA2 0.361 4.320 3.960 -0.001 0.000 0.267 33 G HA3 0.361 4.320 3.960 -0.001 0.000 0.267 33 G C 2.195 177.083 174.900 -0.019 0.000 1.024 33 G CA 1.179 46.261 45.100 -0.029 0.000 0.784 33 G HN 3.056 nan 8.290 nan 0.000 0.507 34 G N -1.918 106.870 108.800 -0.020 0.000 2.179 34 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.257 34 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.257 34 G C 0.325 175.211 174.900 -0.023 0.000 1.010 34 G CA 0.835 45.927 45.100 -0.013 0.000 0.736 34 G HN 1.370 nan 8.290 nan 0.000 0.513 35 L N -0.119 121.086 121.223 -0.029 0.000 2.322 35 L HA 0.572 4.911 4.340 -0.001 0.000 0.279 35 L C 0.482 177.327 176.870 -0.040 0.000 1.036 35 L CA -0.795 54.026 54.840 -0.032 0.000 0.807 35 L CB 1.593 43.638 42.059 -0.024 0.000 1.226 35 L HN 0.090 nan 8.230 nan 0.000 0.433 36 Q N 1.089 120.856 119.800 -0.054 0.000 2.306 36 Q HA 0.635 4.974 4.340 -0.001 0.000 0.265 36 Q C -0.402 175.576 176.000 -0.038 0.000 1.022 36 Q CA -0.468 55.291 55.803 -0.073 0.000 0.853 36 Q CB 2.563 31.199 28.738 -0.170 0.000 1.327 36 Q HN 0.839 nan 8.270 nan 0.000 0.449 37 G N 0.285 109.092 108.800 0.012 0.000 3.015 37 G HA2 0.707 4.666 3.960 -0.001 0.000 0.281 37 G HA3 0.707 4.666 3.960 -0.001 0.000 0.281 37 G C -1.218 173.780 174.900 0.162 0.000 1.386 37 G CA -0.385 44.753 45.100 0.063 0.000 0.959 37 G HN 0.444 nan 8.290 nan 0.000 0.522 38 T N -0.088 114.531 114.554 0.108 0.000 2.876 38 T HA 0.669 5.019 4.350 -0.001 0.000 0.289 38 T C -1.180 173.454 174.700 -0.111 0.000 1.014 38 T CA -0.362 61.752 62.100 0.023 0.000 0.986 38 T CB 1.909 70.767 68.868 -0.016 0.000 1.021 38 T HN 0.293 nan 8.240 nan 0.000 0.458 39 L N 1.868 122.960 121.223 -0.218 0.000 2.350 39 L HA 0.583 4.923 4.340 -0.001 0.000 0.260 39 L C -1.214 175.449 176.870 -0.346 0.000 1.015 39 L CA -0.747 54.002 54.840 -0.152 0.000 0.821 39 L CB 2.031 44.091 42.059 0.001 0.000 1.370 39 L HN 0.760 nan 8.230 nan 0.000 0.416 40 H N -0.241 119.006 119.070 0.295 0.000 2.860 40 H HA 0.505 5.060 4.556 -0.001 0.000 0.312 40 H C -1.004 174.403 175.328 0.132 0.000 0.995 40 H CA -0.447 55.664 56.048 0.105 0.000 1.311 40 H CB 1.169 30.927 29.762 -0.007 0.000 1.478 40 H HN 0.418 nan 8.280 nan 0.000 0.508 41 C N 3.097 122.506 119.300 0.183 0.000 2.350 41 C HA 0.253 4.712 4.460 -0.001 0.000 0.348 41 C C -0.249 174.776 174.990 0.059 0.000 1.260 41 C CA -0.768 58.385 59.018 0.225 0.000 1.966 41 C CB -0.679 27.247 27.740 0.309 0.000 2.380 41 C HN 0.765 nan 8.230 nan 0.000 0.535 42 Y N 1.787 122.121 120.300 0.056 0.000 2.751 42 Y HA 0.281 4.831 4.550 -0.001 0.000 0.333 42 Y C 0.787 176.723 175.900 0.060 0.000 1.122 42 Y CA -0.162 57.980 58.100 0.069 0.000 1.367 42 Y CB -0.291 38.202 38.460 0.055 0.000 1.242 42 Y HN 0.640 nan 8.280 nan 0.000 0.505 43 E N 2.874 123.103 120.200 0.048 0.000 2.259 43 E HA 0.183 4.532 4.350 -0.001 0.000 0.281 43 E C -0.151 176.159 176.600 -0.484 0.000 1.037 43 E CA -0.525 55.807 56.400 -0.114 0.000 0.854 43 E CB 1.564 31.233 29.700 -0.051 0.000 1.051 43 E HN 0.558 nan 8.360 nan 0.000 0.409 44 I N 4.510 124.562 120.570 -0.864 0.000 2.752 44 I HA 0.025 4.194 4.170 -0.001 0.000 0.287 44 I C -2.085 173.628 176.117 -0.672 0.000 1.188 44 I CA -1.756 58.682 61.300 -1.436 0.000 1.427 44 I CB 0.714 37.701 38.000 -1.689 0.000 1.365 44 I HN 0.330 nan 8.210 nan 0.000 0.585 45 P HA -0.021 nan 4.420 nan 0.000 0.269 45 P C 0.458 177.808 177.300 0.082 0.000 1.217 45 P CA 0.053 63.090 63.100 -0.105 0.000 0.783 45 P CB 0.518 32.201 31.700 -0.028 0.000 0.898 46 L N -0.043 121.245 121.223 0.108 0.000 2.109 46 L HA 0.011 4.351 4.340 -0.001 0.000 0.207 46 L C 1.187 178.250 176.870 0.320 0.000 1.086 46 L CA 1.330 56.279 54.840 0.181 0.000 0.760 46 L CB -0.371 41.755 42.059 0.111 0.000 0.910 46 L HN 0.423 nan 8.230 nan 0.000 0.437 47 A N -1.062 121.930 122.820 0.288 0.000 2.485 47 A HA 0.778 5.098 4.320 -0.001 0.000 0.292 47 A C -0.634 176.878 177.584 -0.120 0.000 1.147 47 A CA -0.276 51.921 52.037 0.267 0.000 0.750 47 A CB 0.812 19.876 19.000 0.108 0.000 1.331 47 A HN 0.027 nan 8.150 nan 0.000 0.419 48 A N 1.396 123.931 122.820 -0.475 0.000 2.462 48 A HA 0.580 4.900 4.320 -0.001 0.000 0.243 48 A C -1.941 175.438 177.584 -0.340 0.000 1.076 48 A CA -0.685 50.865 52.037 -0.811 0.000 0.773 48 A CB -0.806 17.909 19.000 -0.475 0.000 1.010 48 A HN 0.627 nan 8.150 nan 0.000 0.493 49 P HA 0.378 nan 4.420 nan 0.000 0.284 49 P C -0.588 176.498 177.300 -0.356 0.000 1.253 49 P CA -0.189 62.700 63.100 -0.351 0.000 0.800 49 P CB 0.536 32.161 31.700 -0.124 0.000 0.961 50 Y N 1.236 121.581 120.300 0.074 0.000 2.262 50 Y HA 0.376 4.926 4.550 -0.001 0.000 0.295 50 Y C 1.802 177.761 175.900 0.098 0.000 1.121 50 Y CA 1.184 59.273 58.100 -0.018 0.000 1.144 50 Y CB -0.567 37.853 38.460 -0.066 0.000 1.043 50 Y HN 0.603 nan 8.280 nan 0.000 0.528 51 G N -1.160 107.873 108.800 0.387 0.000 2.428 51 G HA2 0.342 4.302 3.960 -0.001 0.000 0.304 51 G HA3 0.342 4.302 3.960 -0.001 0.000 0.304 51 G C -1.826 173.319 174.900 0.409 0.000 1.303 51 G CA -0.450 44.938 45.100 0.480 0.000 0.825 51 G HN 0.008 nan 8.290 nan 0.000 0.484 52 V N 0.835 120.951 119.914 0.335 0.000 2.338 52 V HA 0.559 4.678 4.120 -0.001 0.000 0.255 52 V C 1.175 177.341 176.094 0.121 0.000 1.082 52 V CA 1.569 63.977 62.300 0.180 0.000 0.951 52 V CB -0.117 31.762 31.823 0.093 0.000 1.102 52 V HN 2.706 nan 8.190 nan 0.000 0.489 53 G N 5.143 113.987 108.800 0.073 0.000 2.163 53 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.213 53 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.213 53 G C -0.232 174.650 174.900 -0.031 0.000 0.991 53 G CA 0.061 45.087 45.100 -0.123 0.000 0.653 53 G HN 0.696 nan 8.290 nan 0.000 0.518 54 F N 1.294 121.446 119.950 0.338 0.000 2.421 54 F HA 0.748 5.275 4.527 -0.001 0.000 0.337 54 F C 0.604 176.658 175.800 0.424 0.000 1.105 54 F CA 0.038 58.276 58.000 0.397 0.000 1.049 54 F CB 2.111 41.310 39.000 0.332 0.000 1.139 54 F HN 0.368 nan 8.300 nan 0.000 0.479 55 A N 3.054 126.249 122.820 0.626 0.000 2.556 55 A HA 0.610 4.929 4.320 -0.001 0.000 0.294 55 A C -1.474 176.375 177.584 0.443 0.000 1.091 55 A CA -0.936 51.426 52.037 0.543 0.000 0.704 55 A CB 1.914 21.132 19.000 0.363 0.000 1.300 55 A HN 0.655 nan 8.150 nan 0.000 0.406 56 K N 1.309 121.903 120.400 0.323 0.000 2.334 56 K HA 0.199 4.518 4.320 -0.001 0.000 0.265 56 K C -0.206 176.425 176.600 0.052 0.000 1.039 56 K CA -0.498 55.845 56.287 0.093 0.000 0.920 56 K CB 0.441 32.906 32.500 -0.059 0.000 1.160 56 K HN 0.737 nan 8.250 nan 0.000 0.451 57 N N 2.736 121.439 118.700 0.004 0.000 2.353 57 N HA 0.063 4.802 4.740 -0.001 0.000 0.185 57 N C 0.237 175.709 175.510 -0.063 0.000 1.098 57 N CA -0.131 52.924 53.050 0.008 0.000 0.872 57 N CB 0.851 39.367 38.487 0.048 0.000 0.970 57 N HN 0.525 nan 8.380 nan 0.000 0.467 58 G N -0.273 108.423 108.800 -0.173 0.000 2.601 58 G HA2 0.381 4.341 3.960 -0.001 0.000 0.291 58 G HA3 0.381 4.341 3.960 -0.001 0.000 0.291 58 G C -2.475 172.239 174.900 -0.309 0.000 1.456 58 G CA -0.979 44.006 45.100 -0.192 0.000 0.804 58 G HN -0.278 nan 8.290 nan 0.000 0.499 59 P HA -0.177 nan 4.420 nan 0.000 0.222 59 P C 1.415 178.505 177.300 -0.350 0.000 1.159 59 P CA 2.819 65.799 63.100 -0.200 0.000 0.920 59 P CB 0.081 31.706 31.700 -0.126 0.000 0.793 60 T N -5.150 109.118 114.554 -0.477 0.000 3.415 60 T HA 0.415 4.764 4.350 -0.001 0.000 0.282 60 T C 0.178 174.217 174.700 -1.101 0.000 1.007 60 T CA -0.590 61.069 62.100 -0.734 0.000 0.958 60 T CB 0.074 68.766 68.868 -0.295 0.000 1.171 60 T HN -0.208 nan 8.240 nan 0.000 0.500 61 R N 0.965 120.737 120.500 -1.215 0.000 2.628 61 R HA 0.669 5.008 4.340 -0.001 0.000 0.288 61 R C -1.349 174.470 176.300 -0.801 0.000 0.980 61 R CA -1.027 54.622 56.100 -0.752 0.000 0.891 61 R CB 1.359 31.480 30.300 -0.299 0.000 1.188 61 R HN 0.428 nan 8.270 nan 0.000 0.450 62 W N 1.269 122.692 121.300 0.205 0.000 3.062 62 W HA 0.496 5.156 4.660 -0.001 0.000 0.336 62 W C -0.477 176.251 176.519 0.348 0.000 1.224 62 W CA -0.541 56.942 57.345 0.230 0.000 1.159 62 W CB 1.849 31.446 29.460 0.229 0.000 1.454 62 W HN 0.285 nan 8.180 nan 0.000 0.569 63 Q N 0.533 120.708 119.800 0.625 0.000 2.389 63 Q HA 0.328 4.668 4.340 -0.001 0.000 0.277 63 Q C -1.777 174.571 176.000 0.580 0.000 1.082 63 Q CA -0.950 55.172 55.803 0.532 0.000 0.810 63 Q CB 3.647 32.582 28.738 0.328 0.000 1.374 63 Q HN 0.323 nan 8.270 nan 0.000 0.422 64 Y N 2.207 122.734 120.300 0.379 0.000 2.341 64 Y HA 0.443 4.992 4.550 -0.001 0.000 0.337 64 Y C -1.011 175.002 175.900 0.187 0.000 1.014 64 Y CA -0.522 57.685 58.100 0.177 0.000 1.111 64 Y CB 1.069 39.682 38.460 0.255 0.000 1.194 64 Y HN 0.385 nan 8.280 nan 0.000 0.462 65 K N 6.979 127.205 120.400 -0.291 0.000 2.443 65 K HA 0.563 4.882 4.320 -0.001 0.000 0.252 65 K C -1.526 174.852 176.600 -0.370 0.000 0.933 65 K CA -0.731 55.399 56.287 -0.262 0.000 0.792 65 K CB 1.241 33.659 32.500 -0.136 0.000 1.185 65 K HN 0.784 nan 8.250 nan 0.000 0.425 66 R N 2.228 122.595 120.500 -0.221 0.000 2.628 66 R HA 0.326 4.665 4.340 -0.001 0.000 0.288 66 R C -0.941 175.297 176.300 -0.104 0.000 0.980 66 R CA -0.834 55.177 56.100 -0.148 0.000 0.891 66 R CB 2.267 32.560 30.300 -0.012 0.000 1.188 66 R HN 0.679 nan 8.270 nan 0.000 0.450 67 T N 3.030 117.525 114.554 -0.099 0.000 2.799 67 T HA 0.570 4.920 4.350 -0.001 0.000 0.286 67 T C 0.293 174.925 174.700 -0.113 0.000 0.973 67 T CA -0.343 61.703 62.100 -0.091 0.000 1.035 67 T CB 0.831 69.661 68.868 -0.062 0.000 0.932 67 T HN 0.350 nan 8.240 nan 0.000 0.469 68 I N 3.321 123.791 120.570 -0.167 0.000 2.512 68 I HA 0.295 4.464 4.170 -0.001 0.000 0.287 68 I C -0.450 175.600 176.117 -0.112 0.000 1.069 68 I CA -0.710 60.493 61.300 -0.162 0.000 1.056 68 I CB 1.627 39.472 38.000 -0.259 0.000 1.229 68 I HN 0.498 nan 8.210 nan 0.000 0.429 69 N N 5.251 123.913 118.700 -0.062 0.000 2.725 69 N HA -0.240 4.499 4.740 -0.001 0.000 0.251 69 N C 0.116 175.614 175.510 -0.021 0.000 1.031 69 N CA 1.154 54.184 53.050 -0.033 0.000 0.720 69 N CB -0.887 37.586 38.487 -0.023 0.000 0.930 69 N HN 0.767 nan 8.380 nan 0.000 0.543 70 Q N -4.082 115.704 119.800 -0.024 0.000 2.465 70 Q HA -0.222 4.118 4.340 -0.001 0.000 0.248 70 Q C -0.431 175.569 176.000 0.000 0.000 0.819 70 Q CA 1.283 57.078 55.803 -0.012 0.000 1.219 70 Q CB -1.384 27.351 28.738 -0.005 0.000 1.472 70 Q HN 0.560 nan 8.270 nan 0.000 0.630 71 V N -2.467 117.449 119.914 0.004 0.000 2.577 71 V HA 0.725 4.845 4.120 -0.001 0.000 0.303 71 V C 0.043 176.191 176.094 0.090 0.000 1.042 71 V CA -0.707 61.629 62.300 0.060 0.000 0.872 71 V CB 2.040 33.939 31.823 0.127 0.000 0.998 71 V HN 0.041 nan 8.190 nan 0.000 0.423 72 V N 5.654 125.613 119.914 0.075 0.000 2.614 72 V HA 0.485 4.605 4.120 -0.001 0.000 0.291 72 V C 0.230 176.391 176.094 0.111 0.000 1.049 72 V CA -0.090 62.234 62.300 0.039 0.000 1.038 72 V CB 0.212 32.015 31.823 -0.033 0.000 0.980 72 V HN 0.998 nan 8.190 nan 0.000 0.481 73 H N 4.112 122.998 119.070 -0.307 0.000 2.529 73 H HA 0.666 5.221 4.556 -0.001 0.000 0.348 73 H C -0.400 174.359 175.328 -0.947 0.000 1.079 73 H CA -0.837 54.841 56.048 -0.617 0.000 1.198 73 H CB 2.521 31.933 29.762 -0.582 0.000 1.521 73 H HN 0.583 nan 8.280 nan 0.000 0.514 74 R N 2.728 122.633 120.500 -0.993 0.000 2.744 74 R HA 0.340 4.680 4.340 -0.001 0.000 0.279 74 R C -1.511 174.291 176.300 -0.829 0.000 0.977 74 R CA -0.596 55.069 56.100 -0.726 0.000 0.906 74 R CB 2.177 32.309 30.300 -0.280 0.000 1.197 74 R HN 0.540 nan 8.270 nan 0.000 0.463 75 W N 0.641 122.043 121.300 0.170 0.000 3.018 75 W HA 0.380 5.039 4.660 -0.001 0.000 0.352 75 W C -0.281 176.398 176.519 0.266 0.000 1.230 75 W CA -1.369 56.088 57.345 0.187 0.000 1.162 75 W CB 1.188 30.746 29.460 0.162 0.000 1.483 75 W HN 0.787 nan 8.180 nan 0.000 0.584 76 G N 0.739 109.858 108.800 0.531 0.000 2.378 76 G HA2 0.233 4.192 3.960 -0.001 0.000 0.255 76 G HA3 0.233 4.192 3.960 -0.001 0.000 0.255 76 G C 0.985 176.243 174.900 0.595 0.000 1.270 76 G CA 0.255 45.656 45.100 0.501 0.000 0.876 76 G HN 0.482 nan 8.290 nan 0.000 0.521 77 S N 1.486 117.620 115.700 0.724 0.000 2.461 77 S HA -0.215 4.255 4.470 -0.001 0.000 0.246 77 S C 1.244 176.255 174.600 0.686 0.000 1.007 77 S CA 1.545 60.265 58.200 0.866 0.000 0.976 77 S CB -0.356 63.432 63.200 0.980 0.000 0.763 77 S HN 0.762 nan 8.310 nan 0.000 0.508 78 H N 0.238 119.625 119.070 0.527 0.000 2.755 78 H HA 0.191 4.747 4.556 -0.001 0.000 0.273 78 H C 2.031 177.498 175.328 0.232 0.000 1.055 78 H CA 0.937 57.202 56.048 0.362 0.000 1.191 78 H CB 0.388 30.300 29.762 0.251 0.000 1.536 78 H HN 0.724 nan 8.280 nan 0.000 0.529 79 T N -1.738 113.002 114.554 0.310 0.000 3.054 79 T HA -0.014 4.336 4.350 -0.001 0.000 0.259 79 T C 2.126 176.682 174.700 -0.240 0.000 1.092 79 T CA 0.388 62.605 62.100 0.195 0.000 1.121 79 T CB -0.613 68.448 68.868 0.321 0.000 0.912 79 T HN -0.051 nan 8.240 nan 0.000 0.489 80 V N 3.158 122.776 119.914 -0.494 0.000 2.231 80 V HA -0.147 3.973 4.120 -0.001 0.000 0.250 80 V C -0.092 175.408 176.094 -0.990 0.000 1.058 80 V CA 2.336 64.097 62.300 -0.899 0.000 1.022 80 V CB -1.754 29.215 31.823 -1.422 0.000 0.640 80 V HN 0.400 nan 8.190 nan 0.000 0.445 81 P HA -0.160 nan 4.420 nan 0.000 0.219 81 P C 0.594 177.115 177.300 -1.299 0.000 1.144 81 P CA 1.542 63.881 63.100 -1.267 0.000 0.806 81 P CB -0.179 30.656 31.700 -1.443 0.000 0.771 82 F N -2.736 116.788 119.950 -0.710 0.000 2.928 82 F HA 0.222 4.749 4.527 -0.001 0.000 0.337 82 F C 1.236 176.530 175.800 -0.843 0.000 1.259 82 F CA -0.454 57.026 58.000 -0.867 0.000 1.267 82 F CB -0.253 37.892 39.000 -1.424 0.000 0.986 82 F HN -0.268 nan 8.300 nan 0.000 0.507 83 L N 0.183 121.082 121.223 -0.540 0.000 2.395 83 L HA 0.017 4.356 4.340 -0.001 0.000 0.218 83 L C 1.870 178.579 176.870 -0.269 0.000 1.130 83 L CA 1.041 55.627 54.840 -0.423 0.000 0.826 83 L CB -0.493 41.266 42.059 -0.499 0.000 0.941 83 L HN 0.305 nan 8.230 nan 0.000 0.451 84 L N -1.235 119.837 121.223 -0.252 0.000 2.416 84 L HA 0.114 4.454 4.340 -0.001 0.000 0.216 84 L C 1.170 177.978 176.870 -0.104 0.000 1.098 84 L CA 0.499 55.248 54.840 -0.151 0.000 0.840 84 L CB -0.472 41.502 42.059 -0.141 0.000 0.981 84 L HN 0.146 nan 8.230 nan 0.000 0.462 85 E N 0.624 120.736 120.200 -0.147 0.000 2.392 85 E HA 0.178 4.527 4.350 -0.001 0.000 0.259 85 E C -1.867 174.767 176.600 0.058 0.000 1.108 85 E CA -1.698 54.667 56.400 -0.059 0.000 0.916 85 E CB -0.302 29.310 29.700 -0.147 0.000 0.989 85 E HN 0.080 nan 8.360 nan 0.000 0.432 86 P HA 0.024 nan 4.420 nan 0.000 0.274 86 P C 0.120 177.657 177.300 0.394 0.000 1.264 86 P CA 0.023 63.248 63.100 0.208 0.000 0.795 86 P CB 0.407 32.199 31.700 0.154 0.000 1.064 87 D N -1.498 119.061 120.400 0.265 0.000 2.535 87 D HA 0.112 4.752 4.640 -0.001 0.000 0.229 87 D C -0.622 175.717 176.300 0.065 0.000 1.238 87 D CA -0.172 53.982 54.000 0.256 0.000 0.824 87 D CB -0.546 40.392 40.800 0.229 0.000 1.045 87 D HN 0.527 nan 8.370 nan 0.000 0.500 88 N N -0.395 118.331 118.700 0.043 0.000 2.635 88 N HA 0.319 5.058 4.740 -0.001 0.000 0.260 88 N C -2.098 173.409 175.510 -0.005 0.000 1.078 88 N CA -0.893 52.147 53.050 -0.015 0.000 1.012 88 N CB 1.380 39.867 38.487 0.001 0.000 1.677 88 N HN 0.012 nan 8.380 nan 0.000 0.514 89 I N 1.696 122.244 120.570 -0.035 0.000 2.410 89 I HA 0.512 4.681 4.170 -0.001 0.000 0.286 89 I C -0.395 175.710 176.117 -0.020 0.000 1.009 89 I CA 0.105 61.393 61.300 -0.019 0.000 1.111 89 I CB 0.729 38.711 38.000 -0.031 0.000 1.262 89 I HN 0.871 nan 8.210 nan 0.000 0.443 90 N N 5.193 123.889 118.700 -0.007 0.000 2.741 90 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 90 N C 0.893 176.397 175.510 -0.011 0.000 1.115 90 N CA 0.699 53.745 53.050 -0.007 0.000 0.724 90 N CB -1.111 37.370 38.487 -0.009 0.000 1.090 90 N HN 1.262 nan 8.380 nan 0.000 0.558 91 G N -0.693 108.100 108.800 -0.011 0.000 2.176 91 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.253 91 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.253 91 G C -0.005 174.881 174.900 -0.023 0.000 0.979 91 G CA 0.608 45.701 45.100 -0.012 0.000 0.641 91 G HN 0.397 nan 8.290 nan 0.000 0.530 92 K N 1.725 122.103 120.400 -0.037 0.000 2.234 92 K HA 0.499 4.818 4.320 -0.001 0.000 0.277 92 K C 0.341 176.886 176.600 -0.092 0.000 1.038 92 K CA -0.201 56.050 56.287 -0.059 0.000 0.888 92 K CB 0.884 33.346 32.500 -0.063 0.000 1.091 92 K HN 0.102 nan 8.250 nan 0.000 0.467 93 T N 2.859 117.356 114.554 -0.095 0.000 2.908 93 T HA -0.012 4.338 4.350 -0.001 0.000 0.301 93 T C 0.134 174.680 174.700 -0.257 0.000 1.019 93 T CA -0.125 61.896 62.100 -0.132 0.000 1.152 93 T CB -0.102 68.707 68.868 -0.097 0.000 0.966 93 T HN 0.556 nan 8.240 nan 0.000 0.540 94 C N 3.760 122.808 119.300 -0.420 0.000 2.364 94 C HA 0.827 5.286 4.460 -0.001 0.000 0.356 94 C C 1.213 175.518 174.990 -1.142 0.000 1.201 94 C CA -0.816 57.692 59.018 -0.850 0.000 2.227 94 C CB 0.502 27.471 27.740 -1.285 0.000 2.387 94 C HN 1.085 nan 8.230 nan 0.000 0.546 95 T N -0.910 112.960 114.554 -1.139 0.000 2.716 95 T HA 0.786 5.135 4.350 -0.001 0.000 0.286 95 T C -0.771 173.578 174.700 -0.584 0.000 1.052 95 T CA -0.554 61.070 62.100 -0.793 0.000 1.024 95 T CB 1.447 70.126 68.868 -0.314 0.000 1.349 95 T HN 1.061 nan 8.240 nan 0.000 0.525 96 A N 0.899 123.682 122.820 -0.062 0.000 2.260 96 A HA 0.705 5.025 4.320 -0.001 0.000 0.314 96 A C 0.167 177.697 177.584 -0.091 0.000 1.257 96 A CA -0.597 51.486 52.037 0.076 0.000 0.871 96 A CB 0.535 19.715 19.000 0.302 0.000 1.166 96 A HN 0.904 nan 8.150 nan 0.000 0.522 97 S N 1.992 117.609 115.700 -0.138 0.000 2.437 97 S HA 0.459 4.928 4.470 -0.001 0.000 0.305 97 S C -0.543 173.968 174.600 -0.149 0.000 1.109 97 S CA -0.510 57.614 58.200 -0.127 0.000 1.099 97 S CB 0.053 63.176 63.200 -0.129 0.000 1.004 97 S HN 0.741 nan 8.310 nan 0.000 0.475 98 H N 3.771 122.801 119.070 -0.067 0.000 2.767 98 H HA 0.222 4.778 4.556 -0.001 0.000 0.316 98 H C 0.558 175.742 175.328 -0.241 0.000 1.059 98 H CA -0.251 55.753 56.048 -0.072 0.000 1.461 98 H CB 0.828 30.556 29.762 -0.057 0.000 1.475 98 H HN 0.395 nan 8.280 nan 0.000 0.531 99 L N 3.042 124.209 121.223 -0.093 0.000 2.567 99 L HA 0.014 4.353 4.340 -0.001 0.000 0.225 99 L C 1.544 178.224 176.870 -0.317 0.000 1.119 99 L CA 0.714 55.412 54.840 -0.236 0.000 0.871 99 L CB -0.152 41.843 42.059 -0.107 0.000 1.036 99 L HN 0.807 nan 8.230 nan 0.000 0.459 100 C N -3.812 115.382 119.300 -0.177 0.000 3.070 100 C HA 0.309 4.769 4.460 -0.001 0.000 0.280 100 C C 0.948 175.920 174.990 -0.030 0.000 1.264 100 C CA -0.420 58.532 59.018 -0.109 0.000 1.690 100 C CB -0.652 27.122 27.740 0.056 0.000 2.049 100 C HN 0.572 nan 8.230 nan 0.000 0.636 101 H N 1.172 120.268 119.070 0.044 0.000 2.839 101 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 101 H C -0.375 174.882 175.328 -0.118 0.000 1.224 101 H CA 1.517 57.541 56.048 -0.040 0.000 1.144 101 H CB -1.982 27.732 29.762 -0.080 0.000 1.372 101 H HN 0.701 nan 8.280 nan 0.000 0.408 102 N N 0.765 119.414 118.700 -0.086 0.000 2.573 102 N HA 0.123 4.862 4.740 -0.001 0.000 0.262 102 N C 1.133 176.404 175.510 -0.398 0.000 1.029 102 N CA 0.432 53.407 53.050 -0.126 0.000 0.882 102 N CB 0.963 39.473 38.487 0.037 0.000 1.204 102 N HN 0.166 nan 8.380 nan 0.000 0.519 103 T N 1.620 115.942 114.554 -0.387 0.000 2.607 103 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 103 T C 1.693 176.493 174.700 0.167 0.000 1.049 103 T CA 1.086 63.009 62.100 -0.295 0.000 1.162 103 T CB -0.122 68.762 68.868 0.027 0.000 0.863 103 T HN 0.461 nan 8.240 nan 0.000 0.424 104 R N 0.384 121.025 120.500 0.235 0.000 2.139 104 R HA -0.020 4.320 4.340 -0.001 0.000 0.243 104 R C 1.763 178.114 176.300 0.084 0.000 1.145 104 R CA 0.706 56.869 56.100 0.106 0.000 0.976 104 R CB -1.089 29.258 30.300 0.078 0.000 0.866 104 R HN 0.512 nan 8.270 nan 0.000 0.449 105 C N 0.676 120.079 119.300 0.171 0.000 2.679 105 C HA 0.005 4.465 4.460 -0.001 0.000 0.417 105 C C 0.795 175.985 174.990 0.334 0.000 1.302 105 C CA -0.185 58.997 59.018 0.273 0.000 1.973 105 C CB -0.016 27.915 27.740 0.319 0.000 2.715 105 C HN 0.479 nan 8.230 nan 0.000 0.628 106 H N 1.459 120.637 119.070 0.181 0.000 3.182 106 H HA 0.282 4.838 4.556 -0.001 0.000 0.254 106 H C 0.084 175.456 175.328 0.072 0.000 1.197 106 H CA -0.154 55.955 56.048 0.101 0.000 1.061 106 H CB -0.219 29.446 29.762 -0.162 0.000 1.722 106 H HN 0.703 nan 8.280 nan 0.000 0.662 107 N N 3.265 122.050 118.700 0.141 0.000 2.438 107 N HA -0.018 4.721 4.740 -0.001 0.000 0.267 107 N C -1.553 173.984 175.510 0.046 0.000 1.222 107 N CA -1.615 51.376 53.050 -0.100 0.000 0.930 107 N CB 1.239 39.604 38.487 -0.202 0.000 1.083 107 N HN 0.131 nan 8.380 nan 0.000 0.476 108 P HA -0.136 nan 4.420 nan 0.000 0.221 108 P C 1.353 178.716 177.300 0.104 0.000 1.145 108 P CA 0.926 64.098 63.100 0.120 0.000 0.795 108 P CB 0.373 32.108 31.700 0.060 0.000 0.775 109 L N -1.120 120.139 121.223 0.061 0.000 2.376 109 L HA -0.063 4.277 4.340 -0.001 0.000 0.219 109 L C 1.581 178.660 176.870 0.348 0.000 1.133 109 L CA 0.972 55.902 54.840 0.149 0.000 0.816 109 L CB -0.852 41.274 42.059 0.112 0.000 0.933 109 L HN 0.159 nan 8.230 nan 0.000 0.449 110 H N -0.540 118.609 119.070 0.131 0.000 2.490 110 H HA 0.438 4.993 4.556 -0.001 0.000 0.285 110 H C -0.413 174.978 175.328 0.107 0.000 1.127 110 H CA -0.391 55.732 56.048 0.126 0.000 0.993 110 H CB 0.425 30.291 29.762 0.172 0.000 1.653 110 H HN 0.156 nan 8.280 nan 0.000 0.557 111 L N 0.581 121.949 121.223 0.242 0.000 2.491 111 L HA 0.565 4.905 4.340 -0.001 0.000 0.254 111 L C -0.775 176.251 176.870 0.260 0.000 1.048 111 L CA -1.086 53.879 54.840 0.209 0.000 0.855 111 L CB 2.694 44.944 42.059 0.318 0.000 1.466 111 L HN 0.313 nan 8.230 nan 0.000 0.409 112 C N -2.439 116.914 119.300 0.089 0.000 3.307 112 C HA 0.419 4.879 4.460 -0.001 0.000 0.333 112 C C -1.590 173.105 174.990 -0.491 0.000 1.291 112 C CA -0.930 58.009 59.018 -0.132 0.000 1.273 112 C CB 1.468 29.178 27.740 -0.050 0.000 1.580 112 C HN 0.954 nan 8.230 nan 0.000 0.481 113 W N 3.043 123.793 121.300 -0.916 0.000 2.288 113 W HA 0.553 5.212 4.660 -0.001 0.000 0.325 113 W C -0.356 175.956 176.519 -0.346 0.000 1.019 113 W CA 0.071 56.956 57.345 -0.768 0.000 1.403 113 W CB 0.842 29.842 29.460 -0.767 0.000 1.226 113 W HN 0.991 nan 8.180 nan 0.000 0.391 114 E N 2.160 122.110 120.200 -0.415 0.000 2.430 114 E HA 0.357 4.707 4.350 -0.001 0.000 0.279 114 E C -0.603 175.792 176.600 -0.343 0.000 1.003 114 E CA -0.839 55.378 56.400 -0.305 0.000 0.801 114 E CB 1.242 30.834 29.700 -0.179 0.000 1.313 114 E HN 0.168 nan 8.360 nan 0.000 0.459 115 S N 0.104 115.664 115.700 -0.234 0.000 2.580 115 S HA 0.207 4.677 4.470 -0.001 0.000 0.261 115 S C 1.226 175.735 174.600 -0.152 0.000 1.366 115 S CA 0.043 58.127 58.200 -0.194 0.000 0.996 115 S CB 0.968 64.098 63.200 -0.116 0.000 0.902 115 S HN 0.812 nan 8.310 nan 0.000 0.566 116 A N 0.517 123.265 122.820 -0.120 0.000 1.969 116 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 116 A C 1.802 179.371 177.584 -0.026 0.000 1.169 116 A CA 1.500 53.492 52.037 -0.075 0.000 0.635 116 A CB -0.922 18.043 19.000 -0.059 0.000 0.810 116 A HN 0.854 nan 8.150 nan 0.000 0.445 117 D N 0.187 120.577 120.400 -0.017 0.000 2.091 117 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 117 D C 1.343 177.672 176.300 0.049 0.000 0.980 117 D CA 1.423 55.437 54.000 0.023 0.000 0.831 117 D CB -0.474 40.334 40.800 0.014 0.000 0.987 117 D HN 0.388 nan 8.370 nan 0.000 0.460 118 D N 0.174 120.587 120.400 0.022 0.000 2.149 118 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 118 D C 1.709 178.018 176.300 0.015 0.000 0.990 118 D CA 0.720 54.746 54.000 0.044 0.000 0.839 118 D CB -0.221 40.580 40.800 0.001 0.000 0.948 118 D HN 0.079 nan 8.370 nan 0.000 0.460 119 N N 1.055 119.741 118.700 -0.023 0.000 2.058 119 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 119 N C 1.397 176.933 175.510 0.043 0.000 1.037 119 N CA 1.274 54.307 53.050 -0.028 0.000 0.848 119 N CB -0.014 38.442 38.487 -0.051 0.000 1.021 119 N HN 0.075 nan 8.380 nan 0.000 0.422 120 K N -0.330 120.118 120.400 0.080 0.000 2.057 120 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 120 K C 2.004 178.756 176.600 0.253 0.000 1.049 120 K CA 1.168 57.542 56.287 0.146 0.000 0.931 120 K CB -0.573 32.043 32.500 0.193 0.000 0.714 120 K HN 0.339 nan 8.250 nan 0.000 0.440 121 G N 1.399 110.365 108.800 0.276 0.000 2.513 121 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.219 121 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.219 121 G C 1.392 176.527 174.900 0.390 0.000 1.160 121 G CA 0.918 46.244 45.100 0.377 0.000 0.767 121 G HN 0.295 nan 8.290 nan 0.000 0.571 122 R N 0.034 120.692 120.500 0.263 0.000 2.226 122 R HA -0.117 4.223 4.340 -0.001 0.000 0.246 122 R C 2.321 178.742 176.300 0.201 0.000 1.161 122 R CA 1.068 57.310 56.100 0.237 0.000 0.997 122 R CB -0.236 30.092 30.300 0.047 0.000 0.870 122 R HN 0.263 nan 8.270 nan 0.000 0.465 123 N N -0.490 118.228 118.700 0.030 0.000 2.205 123 N HA -0.187 4.553 4.740 -0.001 0.000 0.186 123 N C 0.517 175.730 175.510 -0.494 0.000 1.015 123 N CA 1.032 53.809 53.050 -0.455 0.000 0.862 123 N CB 0.028 37.946 38.487 -0.949 0.000 0.986 123 N HN 0.381 nan 8.380 nan 0.000 0.429 124 W N -0.513 120.843 121.300 0.093 0.000 2.991 124 W HA 0.319 4.979 4.660 -0.001 0.000 0.391 124 W C 0.005 176.651 176.519 0.213 0.000 1.054 124 W CA -1.118 56.307 57.345 0.132 0.000 1.856 124 W CB -0.703 28.808 29.460 0.084 0.000 1.132 124 W HN -0.128 nan 8.180 nan 0.000 0.601 125 C N 4.518 124.015 119.300 0.329 0.000 2.648 125 C HA 0.030 4.489 4.460 -0.001 0.000 0.419 125 C C 0.249 175.293 174.990 0.090 0.000 1.352 125 C CA -1.112 58.053 59.018 0.245 0.000 1.816 125 C CB 0.573 28.483 27.740 0.283 0.000 2.598 125 C HN 0.089 nan 8.230 nan 0.000 0.598 126 P HA 0.110 nan 4.420 nan 0.000 0.221 126 P C 0.529 177.603 177.300 -0.376 0.000 1.145 126 P CA 1.881 64.665 63.100 -0.527 0.000 0.795 126 P CB -0.057 31.477 31.700 -0.277 0.000 0.775 127 G N -0.236 108.484 108.800 -0.133 0.000 2.497 127 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.686 127 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.686 127 G C -2.549 172.329 174.900 -0.037 0.000 1.288 127 G CA -0.221 44.833 45.100 -0.077 0.000 0.899 127 G HN -0.157 nan 8.290 nan 0.000 0.608 128 P HA -0.033 nan 4.420 nan 0.000 0.223 128 P C 0.986 178.279 177.300 -0.012 0.000 1.151 128 P CA 1.001 64.103 63.100 0.002 0.000 0.787 128 P CB 0.222 31.928 31.700 0.009 0.000 0.788 129 N N -0.718 117.964 118.700 -0.030 0.000 2.254 129 N HA 0.049 4.789 4.740 -0.001 0.000 0.190 129 N C 1.700 177.180 175.510 -0.050 0.000 1.107 129 N CA 0.450 53.481 53.050 -0.032 0.000 0.869 129 N CB 0.173 38.642 38.487 -0.030 0.000 0.983 129 N HN 0.128 nan 8.380 nan 0.000 0.487 130 G N -0.805 107.945 108.800 -0.083 0.000 2.887 130 G HA2 0.260 4.219 3.960 -0.001 0.000 0.211 130 G HA3 0.260 4.219 3.960 -0.001 0.000 0.211 130 G C 0.786 175.646 174.900 -0.066 0.000 1.152 130 G CA 0.522 45.554 45.100 -0.114 0.000 0.769 130 G HN 0.325 nan 8.290 nan 0.000 0.541 131 G N -1.275 107.500 108.800 -0.043 0.000 2.148 131 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.120 131 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.120 131 G C 0.334 175.224 174.900 -0.016 0.000 1.034 131 G CA -0.161 44.927 45.100 -0.019 0.000 0.710 131 G HN 0.799 nan 8.290 nan 0.000 0.495 132 C N 1.242 120.534 119.300 -0.013 0.000 2.597 132 C HA 0.426 4.886 4.460 -0.001 0.000 0.412 132 C C 2.058 177.039 174.990 -0.014 0.000 1.348 132 C CA 1.092 60.111 59.018 0.001 0.000 1.769 132 C CB 0.229 28.006 27.740 0.061 0.000 2.641 132 C HN 1.456 nan 8.230 nan 0.000 0.612 133 V N 2.436 122.305 119.914 -0.076 0.000 3.253 133 V HA 0.344 4.463 4.120 -0.001 0.000 0.320 133 V C 0.610 176.670 176.094 -0.056 0.000 1.442 133 V CA -0.072 62.190 62.300 -0.063 0.000 1.097 133 V CB -1.547 30.230 31.823 -0.077 0.000 1.008 133 V HN 0.944 nan 8.190 nan 0.000 0.463 134 H N 0.986 120.071 119.070 0.024 0.000 2.928 134 H HA 0.487 5.042 4.556 -0.001 0.000 0.338 134 H C 1.694 177.033 175.328 0.020 0.000 1.047 134 H CA 0.622 56.684 56.048 0.024 0.000 1.435 134 H CB 1.858 31.635 29.762 0.025 0.000 1.428 134 H HN 0.408 nan 8.280 nan 0.000 0.590 135 A N 3.793 126.707 122.820 0.157 0.000 1.892 135 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 135 A C 0.967 178.602 177.584 0.086 0.000 1.188 135 A CA 1.320 53.413 52.037 0.092 0.000 0.631 135 A CB -0.125 18.919 19.000 0.073 0.000 0.822 135 A HN 0.423 nan 8.150 nan 0.000 0.447 136 V N 1.005 120.972 119.914 0.088 0.000 2.270 136 V HA 0.256 4.376 4.120 -0.001 0.000 0.263 136 V C 0.511 176.642 176.094 0.063 0.000 1.066 136 V CA -0.565 61.770 62.300 0.057 0.000 0.857 136 V CB 0.343 32.184 31.823 0.029 0.000 1.099 136 V HN 0.333 nan 8.190 nan 0.000 0.476 137 V N 5.293 125.253 119.914 0.076 0.000 3.103 137 V HA -0.135 3.985 4.120 -0.001 0.000 0.292 137 V C 0.787 176.907 176.094 0.044 0.000 1.269 137 V CA 0.617 62.965 62.300 0.081 0.000 1.370 137 V CB 0.620 32.478 31.823 0.059 0.000 0.945 137 V HN 0.990 nan 8.190 nan 0.000 0.521 138 C N 6.019 125.355 119.300 0.059 0.000 2.534 138 C HA 0.326 4.786 4.460 -0.001 0.000 0.385 138 C C 1.489 176.476 174.990 -0.006 0.000 1.264 138 C CA -0.744 58.282 59.018 0.013 0.000 2.342 138 C CB 0.465 28.247 27.740 0.070 0.000 2.564 138 C HN 0.840 nan 8.230 nan 0.000 0.603 139 L N 1.708 122.903 121.223 -0.047 0.000 2.640 139 L HA 0.295 4.634 4.340 -0.001 0.000 0.230 139 L C 0.619 177.458 176.870 -0.052 0.000 1.123 139 L CA 0.423 55.230 54.840 -0.055 0.000 0.900 139 L CB -1.062 40.930 42.059 -0.111 0.000 1.146 139 L HN 0.819 nan 8.230 nan 0.000 0.484 140 R N -0.098 120.382 120.500 -0.034 0.000 2.690 140 R HA 0.331 4.670 4.340 -0.001 0.000 0.269 140 R C -1.009 175.305 176.300 0.023 0.000 1.037 140 R CA -0.712 55.383 56.100 -0.009 0.000 0.877 140 R CB 1.226 31.523 30.300 -0.004 0.000 1.255 140 R HN 0.001 nan 8.270 nan 0.000 0.467 141 Q N 1.596 121.394 119.800 -0.003 0.000 2.314 141 Q HA 0.277 4.617 4.340 -0.001 0.000 0.258 141 Q C 0.051 176.064 176.000 0.021 0.000 0.954 141 Q CA 0.090 55.875 55.803 -0.030 0.000 0.890 141 Q CB 1.066 29.719 28.738 -0.141 0.000 1.210 141 Q HN 0.824 nan 8.270 nan 0.000 0.410 142 G N 3.983 112.810 108.800 0.044 0.000 2.583 142 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.230 142 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.230 142 G C -1.953 172.857 174.900 -0.148 0.000 1.249 142 G CA -0.855 44.206 45.100 -0.066 0.000 0.857 142 G HN 0.693 nan 8.290 nan 0.000 0.569 143 P HA 0.108 nan 4.420 nan 0.000 0.255 143 P C 0.988 178.154 177.300 -0.223 0.000 1.248 143 P CA 0.029 62.977 63.100 -0.254 0.000 0.807 143 P CB 0.408 31.906 31.700 -0.336 0.000 1.150 144 L N -2.657 118.383 121.223 -0.305 0.000 2.817 144 L HA 0.279 4.619 4.340 -0.001 0.000 0.248 144 L C 0.518 177.402 176.870 0.023 0.000 1.133 144 L CA -0.967 53.710 54.840 -0.272 0.000 0.935 144 L CB -1.081 40.505 42.059 -0.789 0.000 1.266 144 L HN -0.064 nan 8.230 nan 0.000 0.535 145 Y N 0.843 121.125 120.300 -0.030 0.000 2.712 145 Y HA 0.391 4.941 4.550 -0.001 0.000 0.333 145 Y C 0.816 176.767 175.900 0.084 0.000 1.225 145 Y CA 0.976 59.139 58.100 0.106 0.000 1.499 145 Y CB 0.249 38.747 38.460 0.064 0.000 1.288 145 Y HN 0.140 nan 8.280 nan 0.000 0.575 146 G N 4.747 113.180 108.800 -0.610 0.000 2.341 146 G HA2 0.142 4.102 3.960 -0.001 0.000 0.293 146 G HA3 0.142 4.102 3.960 -0.001 0.000 0.293 146 G C -2.429 172.270 174.900 -0.337 0.000 1.298 146 G CA -0.475 44.368 45.100 -0.428 0.000 0.868 146 G HN 0.472 nan 8.290 nan 0.000 0.540 147 P HA 0.362 nan 4.420 nan 0.000 0.235 147 P C 1.133 178.382 177.300 -0.084 0.000 1.177 147 P CA 1.725 64.745 63.100 -0.132 0.000 0.785 147 P CB 0.298 31.945 31.700 -0.089 0.000 0.885 148 G N 0.074 108.839 108.800 -0.058 0.000 2.685 148 G HA2 0.107 4.067 3.960 -0.001 0.000 0.387 148 G HA3 0.107 4.067 3.960 -0.001 0.000 0.387 148 G C -0.079 174.808 174.900 -0.021 0.000 1.324 148 G CA -0.369 44.716 45.100 -0.026 0.000 0.878 148 G HN 0.448 nan 8.290 nan 0.000 0.527 149 A N -0.457 122.355 122.820 -0.012 0.000 2.643 149 A HA 0.686 5.006 4.320 -0.001 0.000 0.295 149 A C 0.807 178.383 177.584 -0.015 0.000 1.065 149 A CA 1.134 53.164 52.037 -0.012 0.000 0.986 149 A CB -0.051 18.946 19.000 -0.005 0.000 1.212 149 A HN 1.675 nan 8.150 nan 0.000 0.516 150 T N 0.831 115.372 114.554 -0.022 0.000 2.891 150 T HA 0.130 4.480 4.350 -0.001 0.000 0.296 150 T C 1.736 176.423 174.700 -0.021 0.000 1.025 150 T CA 0.562 62.647 62.100 -0.025 0.000 1.149 150 T CB 0.949 69.797 68.868 -0.034 0.000 1.007 150 T HN 0.213 nan 8.240 nan 0.000 0.528 151 V N 2.287 122.190 119.914 -0.019 0.000 2.256 151 V HA 0.174 4.294 4.120 -0.001 0.000 0.240 151 V C 1.259 177.343 176.094 -0.017 0.000 1.036 151 V CA 1.396 63.687 62.300 -0.015 0.000 1.008 151 V CB -0.689 31.126 31.823 -0.013 0.000 0.648 151 V HN 1.021 nan 8.190 nan 0.000 0.453 152 A N -0.267 122.541 122.820 -0.019 0.000 2.355 152 A HA 0.770 5.089 4.320 -0.001 0.000 0.317 152 A C 0.143 177.712 177.584 -0.025 0.000 1.094 152 A CA 0.127 52.152 52.037 -0.019 0.000 0.764 152 A CB 1.205 20.195 19.000 -0.017 0.000 1.230 152 A HN 0.403 nan 8.150 nan 0.000 0.448 153 G N 0.937 109.723 108.800 -0.023 0.000 2.537 153 G HA2 0.663 4.623 3.960 -0.001 0.000 0.297 153 G HA3 0.663 4.623 3.960 -0.001 0.000 0.297 153 G C -2.346 172.536 174.900 -0.030 0.000 1.310 153 G CA -1.372 43.712 45.100 -0.028 0.000 1.027 153 G HN 0.625 nan 8.290 nan 0.000 0.505 154 P HA 0.218 nan 4.420 nan 0.000 0.271 154 P C -0.844 176.442 177.300 -0.024 0.000 1.218 154 P CA 0.098 63.174 63.100 -0.039 0.000 0.780 154 P CB 1.092 32.765 31.700 -0.045 0.000 0.901 155 Q N 0.654 120.442 119.800 -0.021 0.000 2.646 155 Q HA 0.286 4.625 4.340 -0.001 0.000 0.260 155 Q C -1.858 174.157 176.000 0.025 0.000 0.975 155 Q CA -0.909 54.897 55.803 0.005 0.000 0.936 155 Q CB 1.211 29.952 28.738 0.005 0.000 1.591 155 Q HN 0.609 nan 8.270 nan 0.000 0.412 156 Q N 1.793 121.632 119.800 0.065 0.000 2.387 156 Q HA 0.574 4.914 4.340 -0.001 0.000 0.273 156 Q C -0.468 175.589 176.000 0.095 0.000 1.089 156 Q CA -0.977 54.903 55.803 0.128 0.000 0.824 156 Q CB 2.487 31.379 28.738 0.257 0.000 1.367 156 Q HN 0.775 nan 8.270 nan 0.000 0.443 157 R N 1.489 122.051 120.500 0.103 0.000 2.064 157 R HA 0.100 4.440 4.340 -0.001 0.000 0.221 157 R C 1.438 177.764 176.300 0.045 0.000 1.136 157 R CA 1.130 57.269 56.100 0.064 0.000 0.980 157 R CB -0.425 29.914 30.300 0.065 0.000 0.876 157 R HN 0.809 nan 8.270 nan 0.000 0.437 158 G N 0.611 109.445 108.800 0.057 0.000 3.107 158 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.155 158 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.155 158 G C 0.384 175.244 174.900 -0.068 0.000 1.875 158 G CA 0.764 45.843 45.100 -0.035 0.000 1.004 158 G HN 0.385 nan 8.290 nan 0.000 0.480 159 S N -2.349 113.240 115.700 -0.186 0.000 2.690 159 S HA 0.155 4.624 4.470 -0.001 0.000 0.227 159 S C 0.450 174.907 174.600 -0.238 0.000 0.750 159 S CA -0.221 57.895 58.200 -0.139 0.000 1.015 159 S CB -0.656 62.469 63.200 -0.126 0.000 1.556 159 S HN 0.502 nan 8.310 nan 0.000 0.487 160 H N 0.792 119.696 119.070 -0.277 0.000 2.555 160 H HA 0.384 4.940 4.556 -0.001 0.000 0.269 160 H C -0.357 174.510 175.328 -0.768 0.000 0.988 160 H CA 0.679 56.375 56.048 -0.587 0.000 1.178 160 H CB 0.086 29.316 29.762 -0.887 0.000 1.373 160 H HN 0.545 nan 8.280 nan 0.000 0.588 161 F N -0.545 119.459 119.950 0.088 0.000 2.620 161 F HA 0.438 4.965 4.527 -0.000 0.000 0.320 161 F C 0.154 175.966 175.800 0.021 0.000 1.069 161 F CA -1.352 56.678 58.000 0.049 0.000 0.953 161 F CB 1.742 40.767 39.000 0.042 0.000 1.322 161 F HN -0.273 nan 8.300 nan 0.000 0.479 162 V N -1.355 118.701 119.914 0.235 0.000 3.160 162 V HA 0.829 4.949 4.120 -0.001 0.000 0.310 162 V C -0.985 175.166 176.094 0.095 0.000 1.181 162 V CA -0.952 61.420 62.300 0.120 0.000 1.047 162 V CB 1.333 33.200 31.823 0.074 0.000 1.068 162 V HN 0.601 nan 8.190 nan 0.000 0.441 163 V N 0.000 119.945 119.914 0.052 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 163 V CA 0.000 62.316 62.300 0.027 0.000 1.235 163 V CB 0.000 31.830 31.823 0.012 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556