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 1v30_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVRIAVYGTL RKGKPLHWYL KGAKFLGEDW IEGYQLYFEY LPYAVKGKGK DATA SEQUENCE LKVEVYEVDK ETFERINEIE IGTGYRLVEV STKFGKAFLW EWGSKPRGKR DATA SEQUENCE IKSGDFDEIR LEHHHHHH 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.600 174.600 -0.000 0.000 1.055 7 S CA 0.000 58.210 58.200 0.016 0.000 1.107 7 S CB 0.000 63.213 63.200 0.021 0.000 0.593 8 V N 5.029 124.943 119.914 0.001 0.000 2.555 8 V HA 0.631 4.747 4.120 -0.007 0.000 0.302 8 V C 0.295 176.427 176.094 0.064 0.000 1.038 8 V CA -0.887 61.397 62.300 -0.027 0.000 0.887 8 V CB 1.808 33.463 31.823 -0.280 0.000 0.991 8 V HN 0.844 nan 8.190 nan 0.000 0.434 9 R N 4.698 125.250 120.500 0.086 0.000 2.265 9 R HA 0.705 5.041 4.340 -0.007 0.000 0.319 9 R C -0.706 175.686 176.300 0.153 0.000 1.006 9 R CA -0.353 55.804 56.100 0.095 0.000 0.880 9 R CB 0.848 31.170 30.300 0.036 0.000 1.077 9 R HN 0.855 nan 8.270 nan 0.000 0.454 10 I N 0.243 120.936 120.570 0.205 0.000 2.785 10 I HA 0.761 4.927 4.170 -0.007 0.000 0.302 10 I C -1.139 175.123 176.117 0.242 0.000 1.069 10 I CA -1.156 60.290 61.300 0.244 0.000 1.045 10 I CB 2.520 40.742 38.000 0.370 0.000 1.236 10 I HN 0.611 nan 8.210 nan 0.000 0.429 11 A N 5.104 128.051 122.820 0.212 0.000 2.310 11 A HA 0.699 5.014 4.320 -0.007 0.000 0.304 11 A C -0.547 177.186 177.584 0.247 0.000 1.231 11 A CA -0.578 51.582 52.037 0.206 0.000 0.799 11 A CB 1.082 20.159 19.000 0.128 0.000 1.162 11 A HN 0.995 nan 8.150 nan 0.000 0.486 12 V N 1.368 121.433 119.914 0.251 0.000 2.513 12 V HA 0.669 4.784 4.120 -0.007 0.000 0.299 12 V C -0.063 176.079 176.094 0.080 0.000 1.035 12 V CA -0.449 61.926 62.300 0.125 0.000 0.889 12 V CB 0.758 32.631 31.823 0.083 0.000 0.988 12 V HN 1.001 nan 8.190 nan 0.000 0.440 13 Y N 2.967 123.271 120.300 0.006 0.000 2.430 13 Y HA 0.840 5.387 4.550 -0.006 0.000 0.248 13 Y C 1.142 176.941 175.900 -0.167 0.000 1.108 13 Y CA 0.255 58.319 58.100 -0.060 0.000 1.264 13 Y CB 0.167 38.583 38.460 -0.073 0.000 1.172 13 Y HN 0.769 nan 8.280 nan 0.000 0.520 14 G N 0.345 108.771 108.800 -0.624 0.000 3.009 14 G HA2 0.083 4.038 3.960 -0.007 0.000 0.193 14 G HA3 0.083 4.038 3.960 -0.007 0.000 0.193 14 G C 0.857 175.582 174.900 -0.292 0.000 1.636 14 G CA 0.360 45.032 45.100 -0.714 0.000 0.832 14 G HN 0.030 nan 8.290 nan 0.000 0.795 15 T N 1.738 116.085 114.554 -0.346 0.000 2.778 15 T HA -0.093 4.253 4.350 -0.007 0.000 0.269 15 T C 2.215 176.839 174.700 -0.126 0.000 1.050 15 T CA 1.192 63.206 62.100 -0.143 0.000 1.137 15 T CB -0.205 68.531 68.868 -0.220 0.000 0.860 15 T HN 0.095 nan 8.240 nan 0.000 0.468 16 L N -0.419 120.674 121.223 -0.217 0.000 2.567 16 L HA 0.182 4.517 4.340 -0.007 0.000 0.225 16 L C 1.315 178.203 176.870 0.031 0.000 1.119 16 L CA -0.035 54.715 54.840 -0.149 0.000 0.871 16 L CB -0.075 41.819 42.059 -0.274 0.000 1.036 16 L HN 0.041 nan 8.230 nan 0.000 0.459 17 R N 1.351 121.858 120.500 0.011 0.000 2.784 17 R HA 0.031 4.367 4.340 -0.007 0.000 0.266 17 R C 0.518 176.700 176.300 -0.197 0.000 1.044 17 R CA -0.174 55.938 56.100 0.020 0.000 1.151 17 R CB 0.375 30.700 30.300 0.042 0.000 1.037 17 R HN -0.026 nan 8.270 nan 0.000 0.478 18 K N 0.857 120.957 120.400 -0.500 0.000 2.511 18 K HA -0.134 4.182 4.320 -0.007 0.000 0.280 18 K C 0.709 177.046 176.600 -0.438 0.000 1.008 18 K CA 1.263 56.964 56.287 -0.977 0.000 1.050 18 K CB 0.083 32.211 32.500 -0.620 0.000 0.889 18 K HN 0.789 nan 8.250 nan 0.000 0.484 19 G N 2.686 111.289 108.800 -0.328 0.000 2.234 19 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.260 19 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.260 19 G C -0.236 174.628 174.900 -0.060 0.000 0.987 19 G CA 0.554 45.577 45.100 -0.128 0.000 0.625 19 G HN 0.565 nan 8.290 nan 0.000 0.532 20 K N 0.705 121.086 120.400 -0.032 0.000 2.090 20 K HA 0.568 4.883 4.320 -0.007 0.000 0.250 20 K C -0.968 175.687 176.600 0.092 0.000 1.004 20 K CA -1.947 54.359 56.287 0.032 0.000 0.919 20 K CB 0.324 32.876 32.500 0.086 0.000 1.045 20 K HN -0.053 nan 8.250 nan 0.000 0.471 21 P HA -0.167 nan 4.420 nan 0.000 0.218 21 P C 0.116 177.543 177.300 0.212 0.000 1.152 21 P CA 1.412 64.593 63.100 0.134 0.000 0.857 21 P CB 0.195 31.964 31.700 0.115 0.000 0.787 22 L N -3.311 117.989 121.223 0.129 0.000 2.910 22 L HA 0.183 4.519 4.340 -0.007 0.000 0.252 22 L C 1.797 178.646 176.870 -0.035 0.000 1.195 22 L CA -0.155 54.729 54.840 0.073 0.000 1.003 22 L CB -0.478 41.514 42.059 -0.111 0.000 1.328 22 L HN -0.022 nan 8.230 nan 0.000 0.540 23 H N 1.249 120.312 119.070 -0.011 0.000 2.456 23 H HA -0.218 4.333 4.556 -0.007 0.000 0.296 23 H C 2.000 177.298 175.328 -0.051 0.000 1.079 23 H CA 1.933 57.939 56.048 -0.070 0.000 1.322 23 H CB 0.098 29.841 29.762 -0.030 0.000 1.388 23 H HN 0.515 nan 8.280 nan 0.000 0.538 24 W N -0.596 120.634 121.300 -0.117 0.000 2.387 24 W HA -0.233 4.423 4.660 -0.007 0.000 0.272 24 W C 0.628 176.979 176.519 -0.279 0.000 1.224 24 W CA 0.435 57.654 57.345 -0.210 0.000 1.210 24 W CB -1.469 27.882 29.460 -0.182 0.000 1.125 24 W HN 0.250 nan 8.180 nan 0.000 0.572 25 Y N 1.139 120.900 120.300 -0.899 0.000 2.421 25 Y HA -0.032 4.514 4.550 -0.007 0.000 0.292 25 Y C 2.358 177.950 175.900 -0.513 0.000 1.136 25 Y CA 1.388 58.985 58.100 -0.839 0.000 1.255 25 Y CB -0.341 37.589 38.460 -0.884 0.000 0.991 25 Y HN -0.126 nan 8.280 nan 0.000 0.552 26 L N -0.791 120.167 121.223 -0.441 0.000 2.769 26 L HA 0.091 4.426 4.340 -0.007 0.000 0.240 26 L C 1.455 178.110 176.870 -0.357 0.000 1.163 26 L CA -0.094 54.473 54.840 -0.455 0.000 0.962 26 L CB 0.070 41.679 42.059 -0.749 0.000 1.258 26 L HN -0.140 nan 8.230 nan 0.000 0.513 27 K N 1.155 121.393 120.400 -0.270 0.000 2.281 27 K HA -0.088 4.228 4.320 -0.007 0.000 0.203 27 K C 1.863 178.441 176.600 -0.037 0.000 1.046 27 K CA 1.142 57.358 56.287 -0.119 0.000 0.938 27 K CB -0.536 31.939 32.500 -0.042 0.000 0.737 27 K HN 0.327 nan 8.250 nan 0.000 0.458 28 G N -1.109 107.669 108.800 -0.037 0.000 3.020 28 G HA2 0.280 4.235 3.960 -0.007 0.000 0.217 28 G HA3 0.280 4.235 3.960 -0.007 0.000 0.217 28 G C 0.299 175.221 174.900 0.037 0.000 1.144 28 G CA 0.281 45.385 45.100 0.007 0.000 0.760 28 G HN 0.347 nan 8.290 nan 0.000 0.548 29 A N 0.234 123.076 122.820 0.035 0.000 2.346 29 A HA 0.563 4.879 4.320 -0.007 0.000 0.252 29 A C 0.303 178.016 177.584 0.214 0.000 1.089 29 A CA -0.238 51.867 52.037 0.113 0.000 0.797 29 A CB 0.427 19.480 19.000 0.087 0.000 1.047 29 A HN 0.209 nan 8.150 nan 0.000 0.494 30 K N 0.980 121.514 120.400 0.223 0.000 2.240 30 K HA 0.379 4.695 4.320 -0.007 0.000 0.271 30 K C -1.250 175.463 176.600 0.189 0.000 1.018 30 K CA -0.378 56.016 56.287 0.178 0.000 0.874 30 K CB 0.433 32.974 32.500 0.069 0.000 1.098 30 K HN 0.500 nan 8.250 nan 0.000 0.458 31 F N 6.291 126.218 119.950 -0.037 0.000 2.445 31 F HA 0.156 4.679 4.527 -0.007 0.000 0.359 31 F C 0.264 175.831 175.800 -0.388 0.000 1.101 31 F CA -0.438 57.319 58.000 -0.404 0.000 1.177 31 F CB 0.467 39.289 39.000 -0.296 0.000 1.110 31 F HN 0.585 nan 8.300 nan 0.000 0.522 32 L N 4.938 125.498 121.223 -1.105 0.000 2.298 32 L HA 0.401 4.737 4.340 -0.007 0.000 0.209 32 L C 1.150 177.077 176.870 -1.571 0.000 1.084 32 L CA 0.546 54.652 54.840 -1.224 0.000 0.816 32 L CB -0.677 40.530 42.059 -1.420 0.000 0.967 32 L HN 0.866 nan 8.230 nan 0.000 0.460 33 G N -0.203 107.374 108.800 -2.039 0.000 2.359 33 G HA2 0.019 3.975 3.960 -0.007 0.000 0.314 33 G HA3 0.019 3.975 3.960 -0.007 0.000 0.314 33 G C -1.466 173.156 174.900 -0.463 0.000 1.364 33 G CA -0.872 43.481 45.100 -1.243 0.000 0.978 33 G HN -0.016 nan 8.290 nan 0.000 0.615 34 E N -0.463 119.762 120.200 0.042 0.000 2.280 34 E HA 0.622 4.968 4.350 -0.007 0.000 0.264 34 E C -0.718 175.954 176.600 0.120 0.000 1.064 34 E CA -0.581 55.885 56.400 0.110 0.000 0.900 34 E CB 1.876 31.627 29.700 0.085 0.000 1.123 34 E HN 0.477 nan 8.360 nan 0.000 0.418 35 D N -0.320 120.081 120.400 0.001 0.000 2.692 35 D HA 0.365 5.001 4.640 -0.007 0.000 0.303 35 D C -1.897 174.316 176.300 -0.146 0.000 1.278 35 D CA -0.598 53.415 54.000 0.021 0.000 0.852 35 D CB 0.785 41.645 40.800 0.099 0.000 1.375 35 D HN 0.277 nan 8.370 nan 0.000 0.453 36 W N 0.975 122.309 121.300 0.057 0.000 2.656 36 W HA 0.568 5.227 4.660 -0.002 0.000 0.327 36 W C -0.496 176.056 176.519 0.056 0.000 1.041 36 W CA -0.647 56.734 57.345 0.060 0.000 1.229 36 W CB 1.328 30.816 29.460 0.047 0.000 1.397 36 W HN 0.085 nan 8.180 nan 0.000 0.479 37 I N 3.651 124.388 120.570 0.278 0.000 2.321 37 I HA 0.207 4.373 4.170 -0.007 0.000 0.291 37 I C 0.426 176.707 176.117 0.273 0.000 0.998 37 I CA -1.323 60.106 61.300 0.214 0.000 1.227 37 I CB 0.625 38.695 38.000 0.115 0.000 1.368 37 I HN 0.378 nan 8.210 nan 0.000 0.466 38 E N 3.706 124.039 120.200 0.222 0.000 2.366 38 E HA 0.387 4.733 4.350 -0.007 0.000 0.266 38 E C 0.980 177.699 176.600 0.197 0.000 1.051 38 E CA 0.184 56.692 56.400 0.180 0.000 0.884 38 E CB 1.208 30.972 29.700 0.106 0.000 1.006 38 E HN 0.871 nan 8.360 nan 0.000 0.417 39 G N 1.915 110.789 108.800 0.125 0.000 2.132 39 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.234 39 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.234 39 G C -0.527 174.296 174.900 -0.128 0.000 0.989 39 G CA 0.033 45.136 45.100 0.006 0.000 0.676 39 G HN 0.387 nan 8.290 nan 0.000 0.522 40 Y N -0.283 120.059 120.300 0.070 0.000 2.524 40 Y HA 0.644 5.190 4.550 -0.007 0.000 0.347 40 Y C 0.350 176.293 175.900 0.072 0.000 1.005 40 Y CA -0.813 57.326 58.100 0.065 0.000 1.025 40 Y CB 1.781 40.261 38.460 0.032 0.000 1.275 40 Y HN 0.222 nan 8.280 nan 0.000 0.460 41 Q N 2.194 122.145 119.800 0.251 0.000 2.348 41 Q HA 0.622 4.958 4.340 -0.007 0.000 0.271 41 Q C -1.808 174.300 176.000 0.179 0.000 1.067 41 Q CA -1.342 54.568 55.803 0.178 0.000 0.839 41 Q CB 3.254 32.123 28.738 0.219 0.000 1.354 41 Q HN 0.490 nan 8.270 nan 0.000 0.447 42 L N 1.715 122.951 121.223 0.022 0.000 2.333 42 L HA 0.517 4.853 4.340 -0.007 0.000 0.280 42 L C -1.905 174.922 176.870 -0.072 0.000 1.004 42 L CA -0.286 54.582 54.840 0.047 0.000 0.820 42 L CB 0.933 43.017 42.059 0.041 0.000 1.247 42 L HN 0.507 nan 8.230 nan 0.000 0.416 43 Y N 4.501 124.918 120.300 0.195 0.000 2.562 43 Y HA 0.643 5.189 4.550 -0.007 0.000 0.343 43 Y C -1.031 175.055 175.900 0.311 0.000 1.025 43 Y CA -0.628 57.616 58.100 0.241 0.000 1.082 43 Y CB 2.164 40.765 38.460 0.235 0.000 1.264 43 Y HN 0.534 nan 8.280 nan 0.000 0.478 44 F N 1.681 121.774 119.950 0.238 0.000 2.607 44 F HA 0.362 4.885 4.527 -0.007 0.000 0.322 44 F C -0.223 175.617 175.800 0.067 0.000 1.176 44 F CA -0.266 57.798 58.000 0.107 0.000 0.977 44 F CB 1.433 40.549 39.000 0.194 0.000 1.242 44 F HN 0.691 nan 8.300 nan 0.000 0.465 45 E N 3.490 123.321 120.200 -0.616 0.000 2.831 45 E HA 0.135 4.481 4.350 -0.007 0.000 0.254 45 E C 0.111 175.989 176.600 -1.203 0.000 1.015 45 E CA 0.031 55.987 56.400 -0.740 0.000 1.016 45 E CB 0.173 29.644 29.700 -0.382 0.000 2.665 45 E HN 0.776 nan 8.360 nan 0.000 0.583 46 Y N 0.027 120.025 120.300 -0.505 0.000 2.462 46 Y HA 0.384 4.930 4.550 -0.007 0.000 0.253 46 Y C 0.412 176.202 175.900 -0.182 0.000 1.095 46 Y CA -0.306 57.586 58.100 -0.347 0.000 1.283 46 Y CB 1.141 39.527 38.460 -0.124 0.000 1.138 46 Y HN -0.008 nan 8.280 nan 0.000 0.522 47 L N 1.199 122.320 121.223 -0.170 0.000 2.393 47 L HA 0.477 4.813 4.340 -0.007 0.000 0.260 47 L C -2.773 173.849 176.870 -0.414 0.000 1.002 47 L CA -2.318 52.437 54.840 -0.141 0.000 0.818 47 L CB 2.819 44.715 42.059 -0.271 0.000 1.369 47 L HN -0.318 nan 8.230 nan 0.000 0.412 48 P HA 0.268 nan 4.420 nan 0.000 0.288 48 P C -1.846 175.277 177.300 -0.296 0.000 1.267 48 P CA -0.300 62.626 63.100 -0.290 0.000 0.815 48 P CB 0.678 31.899 31.700 -0.798 0.000 0.989 49 Y N 0.706 121.145 120.300 0.231 0.000 2.346 49 Y HA 0.564 5.110 4.550 -0.007 0.000 0.332 49 Y C 0.238 176.269 175.900 0.218 0.000 0.985 49 Y CA -1.226 57.005 58.100 0.218 0.000 1.112 49 Y CB 2.058 40.400 38.460 -0.198 0.000 1.170 49 Y HN 0.383 nan 8.280 nan 0.000 0.447 50 A N 3.490 126.481 122.820 0.285 0.000 2.271 50 A HA 0.825 5.141 4.320 -0.007 0.000 0.317 50 A C -0.676 177.150 177.584 0.403 0.000 1.245 50 A CA -0.610 51.415 52.037 -0.020 0.000 0.857 50 A CB 0.344 18.780 19.000 -0.940 0.000 1.175 50 A HN 0.726 nan 8.150 nan 0.000 0.512 51 V N 0.059 120.242 119.914 0.447 0.000 2.962 51 V HA 0.586 4.702 4.120 -0.007 0.000 0.313 51 V C -0.354 175.818 176.094 0.131 0.000 1.099 51 V CA -1.363 61.144 62.300 0.346 0.000 0.971 51 V CB 1.530 33.503 31.823 0.250 0.000 1.028 51 V HN 0.803 nan 8.190 nan 0.000 0.430 52 K N 1.671 121.981 120.400 -0.150 0.000 2.436 52 K HA 0.609 4.925 4.320 -0.007 0.000 0.275 52 K C 0.331 176.843 176.600 -0.146 0.000 0.999 52 K CA 0.861 56.895 56.287 -0.421 0.000 0.980 52 K CB 0.741 33.031 32.500 -0.350 0.000 0.919 52 K HN 1.366 nan 8.250 nan 0.000 0.484 53 G N 1.325 110.044 108.800 -0.135 0.000 2.316 53 G HA2 0.031 3.986 3.960 -0.007 0.000 0.296 53 G HA3 0.031 3.986 3.960 -0.007 0.000 0.296 53 G C -1.534 173.365 174.900 -0.002 0.000 1.399 53 G CA -0.973 44.116 45.100 -0.018 0.000 0.833 53 G HN 0.252 nan 8.290 nan 0.000 0.565 54 K N 0.534 120.946 120.400 0.021 0.000 2.436 54 K HA 0.527 4.843 4.320 -0.007 0.000 0.282 54 K C 0.634 177.258 176.600 0.041 0.000 1.044 54 K CA 1.303 57.604 56.287 0.023 0.000 1.028 54 K CB 0.529 33.042 32.500 0.021 0.000 0.919 54 K HN 1.783 nan 8.250 nan 0.000 0.474 55 G N 2.010 110.838 108.800 0.047 0.000 2.361 55 G HA2 -0.015 3.941 3.960 -0.007 0.000 0.331 55 G HA3 -0.015 3.941 3.960 -0.007 0.000 0.331 55 G C -1.653 173.315 174.900 0.113 0.000 1.324 55 G CA -0.956 44.183 45.100 0.065 0.000 0.984 55 G HN 0.518 nan 8.290 nan 0.000 0.586 56 K N -1.090 119.398 120.400 0.148 0.000 2.318 56 K HA 0.844 5.160 4.320 -0.007 0.000 0.249 56 K C -1.332 175.519 176.600 0.419 0.000 0.942 56 K CA -1.071 55.374 56.287 0.264 0.000 0.808 56 K CB 2.807 35.423 32.500 0.194 0.000 1.189 56 K HN 0.885 nan 8.250 nan 0.000 0.428 57 L N 1.670 123.145 121.223 0.421 0.000 2.333 57 L HA 0.415 4.751 4.340 -0.007 0.000 0.280 57 L C -0.746 176.180 176.870 0.094 0.000 1.004 57 L CA -0.389 54.611 54.840 0.266 0.000 0.820 57 L CB 1.665 43.785 42.059 0.101 0.000 1.247 57 L HN 0.778 nan 8.230 nan 0.000 0.416 58 K N 4.705 124.950 120.400 -0.259 0.000 2.276 58 K HA 0.595 4.911 4.320 -0.007 0.000 0.283 58 K C -0.986 175.449 176.600 -0.274 0.000 1.044 58 K CA -0.481 55.331 56.287 -0.791 0.000 0.944 58 K CB 0.808 32.664 32.500 -1.075 0.000 1.012 58 K HN 0.606 nan 8.250 nan 0.000 0.472 59 V N 0.210 119.991 119.914 -0.221 0.000 3.102 59 V HA 0.539 4.655 4.120 -0.007 0.000 0.312 59 V C -1.037 175.076 176.094 0.032 0.000 1.135 59 V CA -1.033 61.265 62.300 -0.004 0.000 1.022 59 V CB 1.863 33.730 31.823 0.075 0.000 1.056 59 V HN 0.798 nan 8.190 nan 0.000 0.436 60 E N 1.013 121.304 120.200 0.151 0.000 2.158 60 E HA 0.654 5.000 4.350 -0.007 0.000 0.271 60 E C -1.347 175.369 176.600 0.193 0.000 0.911 60 E CA -0.720 55.822 56.400 0.236 0.000 0.767 60 E CB 2.322 32.249 29.700 0.378 0.000 1.120 60 E HN 0.649 nan 8.360 nan 0.000 0.405 61 V N 4.201 124.083 119.914 -0.053 0.000 2.427 61 V HA 0.358 4.474 4.120 -0.007 0.000 0.286 61 V C -0.901 174.990 176.094 -0.338 0.000 1.034 61 V CA -0.564 61.678 62.300 -0.097 0.000 0.893 61 V CB 0.183 31.930 31.823 -0.127 0.000 0.982 61 V HN 0.577 nan 8.190 nan 0.000 0.452 62 Y N 1.508 121.821 120.300 0.021 0.000 2.570 62 Y HA 0.549 5.095 4.550 -0.007 0.000 0.345 62 Y C 0.234 176.145 175.900 0.018 0.000 1.014 62 Y CA -1.074 57.048 58.100 0.037 0.000 1.063 62 Y CB 1.891 40.427 38.460 0.128 0.000 1.272 62 Y HN 0.535 nan 8.280 nan 0.000 0.477 63 E N 1.980 122.287 120.200 0.178 0.000 2.145 63 E HA 0.557 4.903 4.350 -0.007 0.000 0.270 63 E C -1.301 175.386 176.600 0.145 0.000 0.906 63 E CA -0.829 55.638 56.400 0.111 0.000 0.761 63 E CB 2.095 31.819 29.700 0.041 0.000 1.116 63 E HN 0.446 nan 8.360 nan 0.000 0.408 64 V N -0.226 119.771 119.914 0.138 0.000 2.914 64 V HA 0.478 4.593 4.120 -0.007 0.000 0.314 64 V C -0.484 175.672 176.094 0.103 0.000 1.084 64 V CA -1.220 61.156 62.300 0.128 0.000 0.963 64 V CB 1.872 33.795 31.823 0.166 0.000 1.025 64 V HN 0.624 nan 8.190 nan 0.000 0.432 65 D N 1.518 121.970 120.400 0.086 0.000 2.377 65 D HA 0.196 4.832 4.640 -0.007 0.000 0.245 65 D C 0.959 177.317 176.300 0.096 0.000 1.196 65 D CA -0.226 53.816 54.000 0.070 0.000 0.962 65 D CB 0.986 41.818 40.800 0.052 0.000 1.127 65 D HN 0.744 nan 8.370 nan 0.000 0.471 66 K N -0.530 119.914 120.400 0.073 0.000 2.032 66 K HA -0.253 4.063 4.320 -0.007 0.000 0.209 66 K C 1.746 178.420 176.600 0.124 0.000 1.048 66 K CA 1.303 57.645 56.287 0.092 0.000 0.927 66 K CB -0.014 32.516 32.500 0.050 0.000 0.712 66 K HN 0.500 nan 8.250 nan 0.000 0.441 67 E N 0.032 120.281 120.200 0.081 0.000 2.085 67 E HA -0.159 4.186 4.350 -0.007 0.000 0.194 67 E C 1.834 178.474 176.600 0.066 0.000 0.994 67 E CA 1.709 58.148 56.400 0.065 0.000 0.801 67 E CB -0.125 29.601 29.700 0.044 0.000 0.743 67 E HN 0.370 nan 8.360 nan 0.000 0.453 68 T N 0.776 115.375 114.554 0.075 0.000 2.708 68 T HA -0.152 4.194 4.350 -0.007 0.000 0.266 68 T C 1.559 176.296 174.700 0.061 0.000 1.037 68 T CA 1.317 63.451 62.100 0.058 0.000 1.146 68 T CB -0.511 68.389 68.868 0.054 0.000 0.865 68 T HN 0.212 nan 8.240 nan 0.000 0.435 69 F N 2.018 121.971 119.950 0.005 0.000 2.095 69 F HA -0.099 4.424 4.527 -0.007 0.000 0.298 69 F C 2.307 178.111 175.800 0.007 0.000 1.104 69 F CA 1.435 59.450 58.000 0.024 0.000 1.232 69 F CB -0.264 38.738 39.000 0.003 0.000 0.987 69 F HN 0.183 nan 8.300 nan 0.000 0.475 70 E N -0.202 120.026 120.200 0.047 0.000 2.110 70 E HA -0.216 4.129 4.350 -0.007 0.000 0.193 70 E C 2.375 178.892 176.600 -0.138 0.000 0.988 70 E CA 0.989 57.361 56.400 -0.046 0.000 0.804 70 E CB -0.192 29.538 29.700 0.051 0.000 0.745 70 E HN 0.432 nan 8.360 nan 0.000 0.458 71 R N 0.398 120.837 120.500 -0.102 0.000 2.081 71 R HA -0.102 4.234 4.340 -0.007 0.000 0.235 71 R C 2.423 178.548 176.300 -0.291 0.000 1.131 71 R CA 1.038 57.078 56.100 -0.100 0.000 0.960 71 R CB -0.304 30.008 30.300 0.020 0.000 0.856 71 R HN 0.230 nan 8.270 nan 0.000 0.436 72 I N 0.887 121.191 120.570 -0.443 0.000 2.226 72 I HA -0.254 3.912 4.170 -0.007 0.000 0.245 72 I C 1.757 177.477 176.117 -0.663 0.000 1.100 72 I CA 1.052 61.900 61.300 -0.753 0.000 1.374 72 I CB -0.327 37.242 38.000 -0.718 0.000 1.057 72 I HN 0.102 nan 8.210 nan 0.000 0.413 73 N N 0.708 119.090 118.700 -0.530 0.000 2.571 73 N HA -0.118 4.618 4.740 -0.007 0.000 0.189 73 N C 1.352 176.734 175.510 -0.213 0.000 1.154 73 N CA 0.796 53.646 53.050 -0.334 0.000 0.907 73 N CB 0.041 38.297 38.487 -0.385 0.000 0.977 73 N HN 0.377 nan 8.380 nan 0.000 0.449 74 E N -0.862 119.194 120.200 -0.239 0.000 2.447 74 E HA 0.164 4.509 4.350 -0.007 0.000 0.204 74 E C -0.060 176.449 176.600 -0.153 0.000 0.977 74 E CA -0.243 56.071 56.400 -0.143 0.000 0.950 74 E CB 0.602 30.243 29.700 -0.099 0.000 0.975 74 E HN 0.334 nan 8.360 nan 0.000 0.496 75 I N 2.482 122.891 120.570 -0.267 0.000 2.826 75 I HA -0.143 4.023 4.170 -0.007 0.000 0.295 75 I C 1.672 177.704 176.117 -0.142 0.000 1.213 75 I CA 0.085 61.236 61.300 -0.249 0.000 1.436 75 I CB 0.449 38.170 38.000 -0.464 0.000 1.348 75 I HN 0.053 nan 8.210 nan 0.000 0.570 76 E N 5.080 125.242 120.200 -0.062 0.000 2.097 76 E HA -0.241 4.105 4.350 -0.007 0.000 0.196 76 E C 1.746 178.358 176.600 0.020 0.000 1.000 76 E CA 1.597 57.992 56.400 -0.009 0.000 0.804 76 E CB -0.097 29.612 29.700 0.015 0.000 0.740 76 E HN 0.650 nan 8.360 nan 0.000 0.454 77 I N -0.089 120.484 120.570 0.005 0.000 2.700 77 I HA -0.071 4.094 4.170 -0.007 0.000 0.261 77 I C 1.787 178.001 176.117 0.161 0.000 1.219 77 I CA 1.288 62.635 61.300 0.078 0.000 1.463 77 I CB -0.354 37.663 38.000 0.027 0.000 1.092 77 I HN 0.204 nan 8.210 nan 0.000 0.452 78 G N -1.311 107.503 108.800 0.023 0.000 2.848 78 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.208 78 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.208 78 G C 1.482 176.542 174.900 0.267 0.000 1.152 78 G CA 0.796 45.945 45.100 0.082 0.000 0.789 78 G HN 0.342 nan 8.290 nan 0.000 0.531 79 T N 0.930 115.601 114.554 0.196 0.000 2.653 79 T HA -0.154 4.191 4.350 -0.007 0.000 0.268 79 T C 2.360 177.130 174.700 0.116 0.000 1.035 79 T CA 1.647 63.830 62.100 0.139 0.000 1.154 79 T CB -0.290 68.641 68.868 0.105 0.000 0.862 79 T HN 0.355 nan 8.240 nan 0.000 0.441 80 G N -0.750 108.146 108.800 0.160 0.000 2.920 80 G HA2 0.185 4.141 3.960 -0.007 0.000 0.208 80 G HA3 0.185 4.141 3.960 -0.007 0.000 0.208 80 G C -0.141 174.550 174.900 -0.347 0.000 1.159 80 G CA -0.155 44.811 45.100 -0.224 0.000 0.784 80 G HN 0.430 nan 8.290 nan 0.000 0.535 81 Y N -0.213 120.201 120.300 0.190 0.000 2.420 81 Y HA 0.684 5.229 4.550 -0.007 0.000 0.334 81 Y C 0.616 176.661 175.900 0.243 0.000 1.094 81 Y CA -1.044 57.236 58.100 0.300 0.000 1.126 81 Y CB 1.503 40.248 38.460 0.475 0.000 1.217 81 Y HN -0.179 nan 8.280 nan 0.000 0.462 82 R N 1.479 122.206 120.500 0.379 0.000 2.740 82 R HA 0.491 4.826 4.340 -0.007 0.000 0.282 82 R C -1.584 174.855 176.300 0.231 0.000 0.969 82 R CA -1.313 54.938 56.100 0.252 0.000 0.918 82 R CB 2.084 32.461 30.300 0.128 0.000 1.175 82 R HN 0.511 nan 8.270 nan 0.000 0.464 83 L N 3.665 124.962 121.223 0.124 0.000 2.410 83 L HA 0.229 4.565 4.340 -0.007 0.000 0.273 83 L C -0.450 176.479 176.870 0.098 0.000 1.144 83 L CA 0.228 55.061 54.840 -0.011 0.000 0.863 83 L CB 1.031 43.056 42.059 -0.055 0.000 1.140 83 L HN 0.488 nan 8.230 nan 0.000 0.463 84 V N 1.365 121.341 119.914 0.104 0.000 3.141 84 V HA 0.698 4.814 4.120 -0.007 0.000 0.312 84 V C -0.597 175.534 176.094 0.063 0.000 1.157 84 V CA -0.962 61.410 62.300 0.121 0.000 1.041 84 V CB 1.995 33.913 31.823 0.158 0.000 1.071 84 V HN 0.730 nan 8.190 nan 0.000 0.441 85 E N 0.693 120.883 120.200 -0.016 0.000 2.179 85 E HA 0.719 5.065 4.350 -0.007 0.000 0.275 85 E C -0.865 175.690 176.600 -0.073 0.000 0.945 85 E CA -0.737 55.555 56.400 -0.180 0.000 0.792 85 E CB 2.256 31.795 29.700 -0.268 0.000 1.125 85 E HN 0.973 nan 8.360 nan 0.000 0.397 86 V N -0.794 119.062 119.914 -0.096 0.000 3.040 86 V HA 0.625 4.741 4.120 -0.007 0.000 0.312 86 V C -0.332 175.740 176.094 -0.036 0.000 1.115 86 V CA -0.929 61.362 62.300 -0.016 0.000 0.998 86 V CB 2.107 33.933 31.823 0.005 0.000 1.042 86 V HN 0.535 nan 8.190 nan 0.000 0.433 87 S N 2.024 117.726 115.700 0.002 0.000 2.562 87 S HA 0.779 5.244 4.470 -0.007 0.000 0.275 87 S C 0.192 174.799 174.600 0.012 0.000 1.281 87 S CA 0.062 58.258 58.200 -0.007 0.000 1.045 87 S CB 1.181 64.380 63.200 -0.001 0.000 0.962 87 S HN 1.374 nan 8.310 nan 0.000 0.503 88 T N -1.094 113.462 114.554 0.004 0.000 2.883 88 T HA 0.436 4.781 4.350 -0.007 0.000 0.296 88 T C 0.555 175.206 174.700 -0.081 0.000 1.117 88 T CA -1.086 61.020 62.100 0.010 0.000 1.006 88 T CB 1.233 70.169 68.868 0.115 0.000 1.191 88 T HN 0.548 nan 8.240 nan 0.000 0.508 89 K N 0.115 120.366 120.400 -0.248 0.000 2.555 89 K HA 0.083 4.399 4.320 -0.007 0.000 0.193 89 K C 0.328 176.619 176.600 -0.514 0.000 1.032 89 K CA 0.921 56.962 56.287 -0.411 0.000 1.004 89 K CB -0.512 31.665 32.500 -0.537 0.000 0.804 89 K HN 0.585 nan 8.250 nan 0.000 0.496 90 F N 1.127 121.047 119.950 -0.049 0.000 2.678 90 F HA 0.323 4.847 4.527 -0.005 0.000 0.305 90 F C 1.028 176.796 175.800 -0.053 0.000 1.090 90 F CA 0.089 58.053 58.000 -0.060 0.000 1.272 90 F CB 1.171 40.120 39.000 -0.085 0.000 1.060 90 F HN 0.265 nan 8.300 nan 0.000 0.576 91 G N 0.352 109.192 108.800 0.066 0.000 2.408 91 G HA2 -0.085 3.871 3.960 -0.007 0.000 0.682 91 G HA3 -0.085 3.871 3.960 -0.007 0.000 0.682 91 G C -1.072 173.826 174.900 -0.004 0.000 1.303 91 G CA -1.377 43.735 45.100 0.020 0.000 0.966 91 G HN -0.148 nan 8.290 nan 0.000 0.560 92 K N 0.014 120.380 120.400 -0.055 0.000 2.436 92 K HA 0.581 4.897 4.320 -0.007 0.000 0.275 92 K C 0.564 177.069 176.600 -0.159 0.000 0.999 92 K CA 0.845 57.060 56.287 -0.120 0.000 0.980 92 K CB 1.052 33.448 32.500 -0.173 0.000 0.919 92 K HN 1.563 nan 8.250 nan 0.000 0.484 93 A N 2.871 125.568 122.820 -0.205 0.000 2.556 93 A HA 0.702 5.017 4.320 -0.007 0.000 0.294 93 A C -1.286 176.101 177.584 -0.327 0.000 1.091 93 A CA -0.788 51.133 52.037 -0.194 0.000 0.704 93 A CB 0.755 19.746 19.000 -0.015 0.000 1.300 93 A HN 0.470 nan 8.150 nan 0.000 0.406 94 F N 0.146 120.023 119.950 -0.122 0.000 2.379 94 F HA 0.677 5.200 4.527 -0.006 0.000 0.332 94 F C 0.181 175.838 175.800 -0.239 0.000 1.096 94 F CA -0.185 57.687 58.000 -0.214 0.000 1.105 94 F CB 1.623 40.430 39.000 -0.322 0.000 1.189 94 F HN 0.556 nan 8.300 nan 0.000 0.515 95 L N 2.423 123.603 121.223 -0.072 0.000 2.445 95 L HA 0.475 4.811 4.340 -0.007 0.000 0.262 95 L C -1.780 175.072 176.870 -0.031 0.000 0.974 95 L CA -0.583 54.248 54.840 -0.014 0.000 0.822 95 L CB 1.811 43.891 42.059 0.035 0.000 1.339 95 L HN 0.551 nan 8.230 nan 0.000 0.409 96 W N 4.436 125.868 121.300 0.221 0.000 2.367 96 W HA 0.292 4.948 4.660 -0.007 0.000 0.329 96 W C 0.019 176.825 176.519 0.478 0.000 1.066 96 W CA -0.326 57.167 57.345 0.247 0.000 1.435 96 W CB 1.215 30.674 29.460 -0.000 0.000 1.296 96 W HN 0.589 nan 8.180 nan 0.000 0.401 97 E N 4.137 124.690 120.200 0.589 0.000 2.259 97 E HA 0.007 4.353 4.350 -0.007 0.000 0.281 97 E C -0.163 176.834 176.600 0.663 0.000 1.027 97 E CA -0.587 56.166 56.400 0.588 0.000 0.838 97 E CB 1.160 31.117 29.700 0.429 0.000 1.066 97 E HN 0.461 nan 8.360 nan 0.000 0.401 98 W N 4.978 126.554 121.300 0.459 0.000 2.322 98 W HA 0.136 4.791 4.660 -0.008 0.000 0.328 98 W C 0.331 176.887 176.519 0.060 0.000 1.395 98 W CA 0.026 57.454 57.345 0.137 0.000 1.267 98 W CB 0.917 30.451 29.460 0.125 0.000 1.259 98 W HN 0.832 nan 8.180 nan 0.000 0.560 99 G N 3.541 111.934 108.800 -0.679 0.000 3.233 99 G HA2 0.169 4.124 3.960 -0.007 0.000 0.227 99 G HA3 0.169 4.124 3.960 -0.007 0.000 0.227 99 G C -0.021 174.483 174.900 -0.660 0.000 1.175 99 G CA -0.018 44.762 45.100 -0.533 0.000 0.781 99 G HN 0.327 nan 8.290 nan 0.000 0.542 100 S N -1.084 114.000 115.700 -1.028 0.000 2.851 100 S HA 0.447 4.913 4.470 -0.007 0.000 0.313 100 S C -0.501 173.976 174.600 -0.205 0.000 1.163 100 S CA -0.842 57.026 58.200 -0.554 0.000 0.850 100 S CB 1.440 64.315 63.200 -0.541 0.000 1.245 100 S HN 0.168 nan 8.310 nan 0.000 0.558 101 K N 2.591 122.952 120.400 -0.065 0.000 2.448 101 K HA 0.194 4.509 4.320 -0.007 0.000 0.278 101 K C -2.288 174.332 176.600 0.034 0.000 1.009 101 K CA -0.972 55.296 56.287 -0.031 0.000 0.995 101 K CB -0.047 32.417 32.500 -0.059 0.000 0.917 101 K HN 0.316 nan 8.250 nan 0.000 0.481 102 P HA 0.121 nan 4.420 nan 0.000 0.274 102 P C -0.900 176.160 177.300 -0.400 0.000 1.237 102 P CA -0.145 62.711 63.100 -0.407 0.000 0.793 102 P CB 0.916 32.175 31.700 -0.735 0.000 0.977 103 R N 0.059 120.322 120.500 -0.395 0.000 2.807 103 R HA 0.694 5.030 4.340 -0.007 0.000 0.276 103 R C 0.086 176.442 176.300 0.093 0.000 0.979 103 R CA -0.350 55.670 56.100 -0.133 0.000 0.928 103 R CB 1.800 32.014 30.300 -0.143 0.000 1.191 103 R HN 0.892 nan 8.270 nan 0.000 0.471 104 G N 1.495 110.327 108.800 0.052 0.000 2.757 104 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.638 104 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.638 104 G C -1.288 173.735 174.900 0.205 0.000 1.344 104 G CA -0.963 44.176 45.100 0.065 0.000 0.855 104 G HN 0.412 nan 8.290 nan 0.000 0.537 105 K N 0.034 120.528 120.400 0.157 0.000 2.295 105 K HA 0.522 4.838 4.320 -0.007 0.000 0.270 105 K C 0.896 177.592 176.600 0.160 0.000 1.011 105 K CA -0.315 56.072 56.287 0.166 0.000 0.953 105 K CB 0.701 33.267 32.500 0.111 0.000 0.956 105 K HN 0.744 nan 8.250 nan 0.000 0.477 106 R N 2.310 122.823 120.500 0.021 0.000 2.438 106 R HA 0.170 4.506 4.340 -0.007 0.000 0.287 106 R C -0.622 175.606 176.300 -0.120 0.000 1.077 106 R CA -0.237 55.670 56.100 -0.321 0.000 1.034 106 R CB 0.336 30.389 30.300 -0.412 0.000 0.993 106 R HN 0.666 nan 8.270 nan 0.000 0.459 107 I N 6.082 126.585 120.570 -0.111 0.000 2.282 107 I HA 0.061 4.227 4.170 -0.007 0.000 0.290 107 I C 0.519 176.632 176.117 -0.007 0.000 1.090 107 I CA -0.488 60.820 61.300 0.013 0.000 1.231 107 I CB 1.228 39.286 38.000 0.096 0.000 1.434 107 I HN 0.683 nan 8.210 nan 0.000 0.487 108 K N 2.346 122.745 120.400 -0.001 0.000 2.113 108 K HA -0.190 4.126 4.320 -0.007 0.000 0.208 108 K C 2.091 178.721 176.600 0.050 0.000 1.047 108 K CA 1.725 58.016 56.287 0.008 0.000 0.928 108 K CB -0.399 32.107 32.500 0.010 0.000 0.716 108 K HN 0.661 nan 8.250 nan 0.000 0.446 109 S N -0.799 114.952 115.700 0.086 0.000 2.481 109 S HA 0.030 4.496 4.470 -0.007 0.000 0.231 109 S C 1.665 176.424 174.600 0.264 0.000 0.996 109 S CA 0.661 58.949 58.200 0.146 0.000 0.942 109 S CB -0.464 62.832 63.200 0.160 0.000 0.768 109 S HN 0.464 nan 8.310 nan 0.000 0.520 110 G N 0.851 109.777 108.800 0.209 0.000 2.148 110 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.254 110 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.254 110 G C -0.308 174.732 174.900 0.234 0.000 0.981 110 G CA 0.305 45.557 45.100 0.252 0.000 0.670 110 G HN 0.700 nan 8.290 nan 0.000 0.528 111 D N -0.964 119.563 120.400 0.212 0.000 2.425 111 D HA 0.504 5.140 4.640 -0.007 0.000 0.240 111 D C 0.888 177.293 176.300 0.174 0.000 1.080 111 D CA -1.105 52.977 54.000 0.136 0.000 0.836 111 D CB 0.446 41.336 40.800 0.150 0.000 1.125 111 D HN -0.118 nan 8.370 nan 0.000 0.525 112 F N 2.814 122.750 119.950 -0.024 0.000 2.307 112 F HA -0.119 4.404 4.527 -0.007 0.000 0.301 112 F C 1.446 177.181 175.800 -0.108 0.000 1.076 112 F CA 1.049 58.998 58.000 -0.085 0.000 1.383 112 F CB 0.103 39.048 39.000 -0.091 0.000 1.055 112 F HN 0.412 nan 8.300 nan 0.000 0.526 113 D N 0.072 120.467 120.400 -0.009 0.000 2.350 113 D HA -0.163 4.472 4.640 -0.007 0.000 0.216 113 D C 2.125 178.380 176.300 -0.075 0.000 0.968 113 D CA 0.582 54.522 54.000 -0.100 0.000 0.894 113 D CB -0.236 40.539 40.800 -0.041 0.000 0.909 113 D HN 0.507 nan 8.370 nan 0.000 0.520 114 E N 0.249 120.436 120.200 -0.022 0.000 2.160 114 E HA -0.164 4.182 4.350 -0.007 0.000 0.195 114 E C 1.816 178.406 176.600 -0.018 0.000 0.991 114 E CA 0.550 56.956 56.400 0.010 0.000 0.810 114 E CB 0.167 29.898 29.700 0.051 0.000 0.742 114 E HN 0.147 nan 8.360 nan 0.000 0.466 115 I N 0.765 121.262 120.570 -0.122 0.000 2.361 115 I HA -0.220 3.946 4.170 -0.007 0.000 0.251 115 I C 2.322 178.407 176.117 -0.053 0.000 1.133 115 I CA 1.228 62.448 61.300 -0.134 0.000 1.413 115 I CB -0.943 36.815 38.000 -0.403 0.000 1.073 115 I HN 0.153 nan 8.210 nan 0.000 0.424 116 R N 0.329 120.782 120.500 -0.080 0.000 2.148 116 R HA -0.030 4.306 4.340 -0.007 0.000 0.223 116 R C 2.312 178.704 176.300 0.153 0.000 1.088 116 R CA 0.753 56.874 56.100 0.035 0.000 0.985 116 R CB -0.084 30.200 30.300 -0.026 0.000 0.880 116 R HN 0.354 nan 8.270 nan 0.000 0.451 117 L N 0.375 121.657 121.223 0.098 0.000 2.141 117 L HA -0.157 4.179 4.340 -0.007 0.000 0.209 117 L C 1.962 178.968 176.870 0.226 0.000 1.094 117 L CA 1.371 56.296 54.840 0.141 0.000 0.763 117 L CB -0.346 41.761 42.059 0.080 0.000 0.908 117 L HN 0.220 nan 8.230 nan 0.000 0.437 118 E N -0.761 119.560 120.200 0.202 0.000 2.106 118 E HA -0.260 4.086 4.350 -0.007 0.000 0.192 118 E C 2.014 178.835 176.600 0.368 0.000 0.984 118 E CA 1.194 57.759 56.400 0.275 0.000 0.806 118 E CB -0.198 29.622 29.700 0.199 0.000 0.750 118 E HN 0.503 nan 8.360 nan 0.000 0.458 119 H N 0.458 119.655 119.070 0.211 0.000 2.353 119 H HA -0.181 4.371 4.556 -0.007 0.000 0.300 119 H C 2.086 177.569 175.328 0.258 0.000 1.090 119 H CA 2.206 58.389 56.048 0.225 0.000 1.327 119 H CB -0.232 29.616 29.762 0.144 0.000 1.383 119 H HN 0.172 nan 8.280 nan 0.000 0.508 120 H N -0.998 118.074 119.070 0.004 0.000 2.352 120 H HA -0.156 4.396 4.556 -0.007 0.000 0.299 120 H C 2.234 177.564 175.328 0.004 0.000 1.097 120 H CA 2.207 58.265 56.048 0.016 0.000 1.311 120 H CB -0.521 29.334 29.762 0.155 0.000 1.377 120 H HN 0.587 nan 8.280 nan 0.000 0.504 121 H N -1.221 117.865 119.070 0.027 0.000 2.421 121 H HA -0.088 4.464 4.556 -0.006 0.000 0.298 121 H C 1.686 176.865 175.328 -0.248 0.000 1.087 121 H CA 2.165 58.156 56.048 -0.094 0.000 1.330 121 H CB -0.076 29.667 29.762 -0.031 0.000 1.388 121 H HN 0.516 nan 8.280 nan 0.000 0.526 122 H N -2.103 116.779 119.070 -0.314 0.000 2.497 122 H HA 0.106 4.657 4.556 -0.007 0.000 0.282 122 H C 1.360 176.264 175.328 -0.706 0.000 1.003 122 H CA 1.284 57.026 56.048 -0.509 0.000 1.307 122 H CB 0.440 29.939 29.762 -0.438 0.000 1.437 122 H HN 0.492 nan 8.280 nan 0.000 0.544 123 H N -1.293 117.529 119.070 -0.414 0.000 3.046 123 H HA 0.192 4.744 4.556 -0.007 0.000 0.262 123 H C 0.067 175.025 175.328 -0.616 0.000 1.044 123 H CA 0.146 55.863 56.048 -0.551 0.000 1.209 123 H CB 1.029 30.348 29.762 -0.739 0.000 1.507 123 H HN 0.309 nan 8.280 nan 0.000 0.507 124 H N 0.000 118.926 119.070 -0.239 0.000 2.539 124 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 124 H CA 0.000 55.876 56.048 -0.286 0.000 1.023 124 H CB 0.000 29.515 29.762 -0.411 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496