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 3ey7_1_B DATA FIRST_RESID 3 DATA SEQUENCE FLXKISHLDH LVLTVADIPT TTNFYEKVLG XKAVSFGAGR IALEFGHQKI DATA SEQUENCE NLHQLGNEFE PKAQNVRVGS ADLCFITDTV LSDAXKHVED QGVTIXEGPV DATA SEQUENCE KRTGAQGAIT SFYFRDPDGN LIEVSTYS 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.798 175.800 -0.004 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 3 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 7 I N 2.705 123.266 120.570 -0.015 0.000 2.441 7 I HA 0.183 4.352 4.170 -0.002 0.000 0.295 7 I C 1.263 177.381 176.117 0.001 0.000 0.994 7 I CA -0.103 61.187 61.300 -0.016 0.000 1.144 7 I CB 1.603 39.589 38.000 -0.023 0.000 1.314 7 I HN 0.847 nan 8.210 nan 0.000 0.445 8 S N 5.442 121.146 115.700 0.007 0.000 2.356 8 S HA 0.063 4.532 4.470 -0.002 0.000 0.219 8 S C 0.403 175.110 174.600 0.179 0.000 1.036 8 S CA 0.843 59.103 58.200 0.101 0.000 0.965 8 S CB 0.116 63.429 63.200 0.189 0.000 0.864 8 S HN 0.812 nan 8.310 nan 0.000 0.471 9 H N -1.437 117.631 119.070 -0.004 0.000 2.917 9 H HA 0.406 4.961 4.556 -0.001 0.000 0.299 9 H C -1.753 173.569 175.328 -0.009 0.000 1.418 9 H CA -0.949 55.099 56.048 0.001 0.000 1.138 9 H CB 0.286 30.056 29.762 0.013 0.000 1.830 9 H HN 0.292 nan 8.280 nan 0.000 0.514 10 L N 1.667 122.934 121.223 0.075 0.000 2.276 10 L HA 0.216 4.555 4.340 -0.002 0.000 0.286 10 L C 0.804 177.699 176.870 0.041 0.000 1.061 10 L CA 0.305 55.135 54.840 -0.017 0.000 0.807 10 L CB 0.770 42.844 42.059 0.026 0.000 1.177 10 L HN 0.827 nan 8.230 nan 0.000 0.429 11 D N 2.273 122.615 120.400 -0.097 0.000 2.149 11 D HA -0.001 4.638 4.640 -0.002 0.000 0.206 11 D C -0.047 176.298 176.300 0.074 0.000 0.967 11 D CA 1.300 55.300 54.000 0.001 0.000 0.848 11 D CB 0.265 41.038 40.800 -0.044 0.000 0.998 11 D HN 0.730 nan 8.370 nan 0.000 0.474 12 H N -2.187 116.868 119.070 -0.025 0.000 2.967 12 H HA 0.465 5.020 4.556 -0.002 0.000 0.318 12 H C -1.469 173.866 175.328 0.012 0.000 1.375 12 H CA -1.096 54.943 56.048 -0.015 0.000 1.132 12 H CB 0.486 30.212 29.762 -0.061 0.000 1.848 12 H HN 0.043 nan 8.280 nan 0.000 0.524 13 L N -0.707 120.627 121.223 0.185 0.000 2.359 13 L HA 0.763 5.102 4.340 -0.002 0.000 0.256 13 L C -1.291 175.673 176.870 0.157 0.000 1.026 13 L CA -1.176 53.733 54.840 0.115 0.000 0.828 13 L CB 1.622 43.723 42.059 0.070 0.000 1.406 13 L HN 0.382 nan 8.230 nan 0.000 0.413 14 V N 2.084 122.060 119.914 0.104 0.000 2.427 14 V HA 0.548 4.667 4.120 -0.002 0.000 0.286 14 V C -0.536 175.590 176.094 0.054 0.000 1.034 14 V CA -0.341 62.001 62.300 0.070 0.000 0.893 14 V CB 1.439 33.276 31.823 0.023 0.000 0.982 14 V HN 0.687 nan 8.190 nan 0.000 0.452 15 L N 4.704 125.958 121.223 0.053 0.000 2.305 15 L HA 0.578 4.917 4.340 -0.002 0.000 0.284 15 L C 0.282 177.194 176.870 0.070 0.000 1.013 15 L CA 0.448 55.319 54.840 0.051 0.000 0.819 15 L CB 1.861 43.937 42.059 0.028 0.000 1.227 15 L HN 0.700 nan 8.230 nan 0.000 0.417 16 T N 5.035 119.640 114.554 0.086 0.000 2.743 16 T HA 0.580 4.929 4.350 -0.002 0.000 0.293 16 T C -0.309 174.427 174.700 0.061 0.000 0.945 16 T CA -0.283 61.888 62.100 0.119 0.000 1.030 16 T CB 0.721 69.691 68.868 0.169 0.000 0.912 16 T HN 0.510 nan 8.240 nan 0.000 0.483 17 V N 0.721 120.651 119.914 0.026 0.000 3.001 17 V HA 0.903 5.022 4.120 -0.002 0.000 0.314 17 V C 0.925 177.012 176.094 -0.011 0.000 1.099 17 V CA -0.856 61.453 62.300 0.016 0.000 0.989 17 V CB 1.267 33.109 31.823 0.032 0.000 1.040 17 V HN 0.744 nan 8.190 nan 0.000 0.434 18 A N 1.295 124.113 122.820 -0.003 0.000 1.930 18 A HA 0.113 4.432 4.320 -0.002 0.000 0.217 18 A C 0.850 178.424 177.584 -0.016 0.000 1.175 18 A CA 1.971 54.001 52.037 -0.011 0.000 0.627 18 A CB -0.592 18.405 19.000 -0.005 0.000 0.815 18 A HN 1.122 nan 8.150 nan 0.000 0.443 19 D N -2.366 118.031 120.400 -0.004 0.000 2.478 19 D HA 0.449 5.088 4.640 -0.002 0.000 0.240 19 D C 0.599 176.910 176.300 0.018 0.000 1.364 19 D CA -0.466 53.535 54.000 0.001 0.000 0.987 19 D CB 0.564 41.369 40.800 0.009 0.000 1.328 19 D HN 0.064 nan 8.370 nan 0.000 0.584 20 I N 4.011 124.585 120.570 0.008 0.000 2.163 20 I HA -0.123 4.046 4.170 -0.002 0.000 0.243 20 I C -0.815 175.334 176.117 0.053 0.000 1.085 20 I CA 0.975 62.290 61.300 0.026 0.000 1.347 20 I CB -0.785 37.217 38.000 0.005 0.000 1.044 20 I HN 0.446 nan 8.210 nan 0.000 0.408 21 P HA -0.130 nan 4.420 nan 0.000 0.215 21 P C 1.641 178.988 177.300 0.077 0.000 1.153 21 P CA 1.617 64.749 63.100 0.055 0.000 0.853 21 P CB -0.149 31.573 31.700 0.037 0.000 0.788 22 T N -1.134 113.462 114.554 0.071 0.000 2.708 22 T HA -0.134 4.216 4.350 -0.002 0.000 0.266 22 T C 1.787 176.572 174.700 0.143 0.000 1.037 22 T CA 2.043 64.195 62.100 0.087 0.000 1.146 22 T CB -1.321 67.580 68.868 0.055 0.000 0.865 22 T HN 0.181 nan 8.240 nan 0.000 0.435 23 T N 2.128 116.770 114.554 0.147 0.000 2.746 23 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 23 T C 2.504 177.420 174.700 0.361 0.000 1.039 23 T CA 1.887 64.138 62.100 0.253 0.000 1.142 23 T CB -0.713 68.277 68.868 0.203 0.000 0.866 23 T HN 0.709 nan 8.240 nan 0.000 0.444 24 T N 1.150 115.843 114.554 0.231 0.000 2.821 24 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 24 T C 1.861 176.684 174.700 0.205 0.000 1.046 24 T CA 1.370 63.599 62.100 0.214 0.000 1.139 24 T CB -0.621 68.325 68.868 0.131 0.000 0.871 24 T HN 0.446 nan 8.240 nan 0.000 0.454 25 N N 0.199 119.000 118.700 0.168 0.000 2.104 25 N HA -0.157 4.582 4.740 -0.002 0.000 0.190 25 N C 1.803 177.398 175.510 0.143 0.000 1.024 25 N CA 1.388 54.514 53.050 0.128 0.000 0.853 25 N CB -0.333 38.215 38.487 0.103 0.000 1.008 25 N HN 0.459 nan 8.380 nan 0.000 0.424 26 F N 0.933 120.912 119.950 0.048 0.000 2.075 26 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 26 F C 1.859 177.626 175.800 -0.057 0.000 1.113 26 F CA 1.525 59.505 58.000 -0.034 0.000 1.218 26 F CB -0.645 38.304 39.000 -0.085 0.000 0.984 26 F HN 0.040 nan 8.300 nan 0.000 0.472 27 Y N 0.719 121.162 120.300 0.238 0.000 2.293 27 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 27 Y C 2.433 178.320 175.900 -0.022 0.000 1.137 27 Y CA 1.605 59.763 58.100 0.096 0.000 1.202 27 Y CB -0.563 37.986 38.460 0.148 0.000 0.990 27 Y HN 0.181 nan 8.280 nan 0.000 0.537 28 E N 0.031 120.318 120.200 0.144 0.000 2.031 28 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 28 E C 2.028 178.631 176.600 0.004 0.000 0.994 28 E CA 1.113 57.554 56.400 0.068 0.000 0.800 28 E CB -0.004 29.739 29.700 0.072 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 K N 0.394 120.768 120.400 -0.042 0.000 2.076 29 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 29 K C 2.221 178.783 176.600 -0.064 0.000 1.051 29 K CA 0.639 56.891 56.287 -0.059 0.000 0.949 29 K CB -0.449 31.993 32.500 -0.097 0.000 0.726 29 K HN 0.045 nan 8.250 nan 0.000 0.443 30 V N 0.767 120.498 119.914 -0.305 0.000 2.446 30 V HA -0.106 4.013 4.120 -0.002 0.000 0.244 30 V C 1.837 177.839 176.094 -0.153 0.000 1.039 30 V CA 1.181 63.243 62.300 -0.397 0.000 1.045 30 V CB -0.204 30.962 31.823 -1.094 0.000 0.681 30 V HN 0.048 nan 8.190 nan 0.000 0.459 31 L N -0.286 120.833 121.223 -0.173 0.000 2.664 31 L HA 0.572 4.912 4.340 -0.002 0.000 0.233 31 L C 1.111 177.913 176.870 -0.112 0.000 1.113 31 L CA 1.041 55.809 54.840 -0.121 0.000 0.896 31 L CB -0.340 41.631 42.059 -0.147 0.000 1.163 31 L HN 0.434 nan 8.230 nan 0.000 0.497 35 A N 3.118 125.986 122.820 0.081 0.000 2.320 35 A HA 0.612 4.931 4.320 -0.002 0.000 0.287 35 A C -0.214 177.417 177.584 0.078 0.000 1.181 35 A CA -0.314 51.774 52.037 0.085 0.000 0.831 35 A CB 0.467 19.518 19.000 0.086 0.000 1.102 35 A HN 0.659 nan 8.150 nan 0.000 0.513 36 V N 0.394 120.364 119.914 0.094 0.000 2.962 36 V HA 0.830 4.949 4.120 -0.002 0.000 0.313 36 V C -0.061 176.124 176.094 0.152 0.000 1.099 36 V CA -0.621 61.740 62.300 0.102 0.000 0.971 36 V CB 1.655 33.529 31.823 0.086 0.000 1.028 36 V HN 0.737 nan 8.190 nan 0.000 0.430 37 S N 3.073 118.849 115.700 0.127 0.000 2.617 37 S HA 0.950 5.419 4.470 -0.002 0.000 0.283 37 S C -0.608 174.119 174.600 0.212 0.000 1.189 37 S CA -0.317 57.948 58.200 0.108 0.000 1.036 37 S CB 1.094 64.316 63.200 0.037 0.000 1.014 37 S HN 1.306 nan 8.310 nan 0.000 0.522 38 F N -1.426 118.522 119.950 -0.003 0.000 2.741 38 F HA 0.749 5.275 4.527 -0.002 0.000 0.313 38 F C 0.377 176.181 175.800 0.007 0.000 1.153 38 F CA -0.291 57.707 58.000 -0.005 0.000 0.931 38 F CB 0.212 39.199 39.000 -0.022 0.000 1.335 38 F HN 0.919 nan 8.300 nan 0.000 0.460 39 G N 0.728 109.583 108.800 0.092 0.000 2.602 39 G HA2 0.131 4.090 3.960 -0.002 0.000 0.306 39 G HA3 0.131 4.090 3.960 -0.002 0.000 0.306 39 G C 0.018 174.861 174.900 -0.095 0.000 1.301 39 G CA 0.579 45.670 45.100 -0.016 0.000 0.974 39 G HN 2.071 nan 8.290 nan 0.000 0.547 40 A N 0.208 122.966 122.820 -0.103 0.000 2.910 40 A HA 0.694 5.013 4.320 -0.002 0.000 0.316 40 A C 1.659 179.182 177.584 -0.103 0.000 1.493 40 A CA 1.273 53.269 52.037 -0.069 0.000 1.150 40 A CB -0.754 18.233 19.000 -0.022 0.000 1.159 40 A HN 2.835 nan 8.150 nan 0.000 0.526 41 G N 1.304 110.030 108.800 -0.123 0.000 2.179 41 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.257 41 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.257 41 G C 0.317 175.103 174.900 -0.189 0.000 1.010 41 G CA 0.107 45.137 45.100 -0.117 0.000 0.736 41 G HN 0.664 nan 8.290 nan 0.000 0.513 42 R N -0.506 119.760 120.500 -0.390 0.000 2.531 42 R HA 0.703 5.042 4.340 -0.002 0.000 0.273 42 R C 0.578 176.609 176.300 -0.449 0.000 1.070 42 R CA -0.431 55.316 56.100 -0.590 0.000 1.112 42 R CB 0.810 30.316 30.300 -1.323 0.000 1.049 42 R HN 0.350 nan 8.270 nan 0.000 0.508 43 I N 0.645 121.107 120.570 -0.180 0.000 2.545 43 I HA 0.523 4.692 4.170 -0.002 0.000 0.292 43 I C -0.385 175.862 176.117 0.217 0.000 1.040 43 I CA -0.854 60.475 61.300 0.047 0.000 1.068 43 I CB 2.195 40.208 38.000 0.022 0.000 1.251 43 I HN 0.564 nan 8.210 nan 0.000 0.424 44 A N 6.427 129.401 122.820 0.257 0.000 2.498 44 A HA 0.875 5.194 4.320 -0.002 0.000 0.298 44 A C -1.380 176.264 177.584 0.100 0.000 1.075 44 A CA -0.546 51.595 52.037 0.174 0.000 0.714 44 A CB 1.640 20.701 19.000 0.102 0.000 1.299 44 A HN 0.643 nan 8.150 nan 0.000 0.407 45 L N 1.604 122.874 121.223 0.078 0.000 2.287 45 L HA 0.428 4.767 4.340 -0.002 0.000 0.287 45 L C -0.070 176.888 176.870 0.148 0.000 1.022 45 L CA -0.155 54.748 54.840 0.105 0.000 0.814 45 L CB 1.527 43.625 42.059 0.065 0.000 1.217 45 L HN 0.745 nan 8.230 nan 0.000 0.420 46 E N 3.989 124.261 120.200 0.120 0.000 2.216 46 E HA 0.601 4.950 4.350 -0.002 0.000 0.279 46 E C -1.331 175.381 176.600 0.187 0.000 0.997 46 E CA -0.523 55.906 56.400 0.049 0.000 0.817 46 E CB 1.796 31.497 29.700 0.002 0.000 1.096 46 E HN 0.364 nan 8.360 nan 0.000 0.393 47 F N -0.308 119.647 119.950 0.008 0.000 2.628 47 F HA 0.601 5.127 4.527 -0.001 0.000 0.309 47 F C 0.519 176.322 175.800 0.004 0.000 1.108 47 F CA -0.461 57.536 58.000 -0.005 0.000 0.971 47 F CB 0.463 39.449 39.000 -0.024 0.000 1.279 47 F HN 0.664 nan 8.300 nan 0.000 0.441 48 G N 2.104 110.928 108.800 0.040 0.000 2.672 48 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.324 48 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.324 48 G C 0.136 174.923 174.900 -0.188 0.000 1.286 48 G CA 0.785 45.810 45.100 -0.126 0.000 1.004 48 G HN 1.113 nan 8.290 nan 0.000 0.548 49 H N 1.426 120.427 119.070 -0.116 0.000 2.469 49 H HA 0.451 5.007 4.556 -0.001 0.000 0.286 49 H C 0.826 176.052 175.328 -0.170 0.000 1.106 49 H CA -0.146 55.826 56.048 -0.127 0.000 1.055 49 H CB 0.322 30.026 29.762 -0.097 0.000 1.618 49 H HN 0.421 nan 8.280 nan 0.000 0.559 50 Q N 0.966 120.597 119.800 -0.281 0.000 2.587 50 Q HA 0.449 4.788 4.340 -0.002 0.000 0.293 50 Q C -0.832 174.764 176.000 -0.674 0.000 1.083 50 Q CA -1.150 54.403 55.803 -0.417 0.000 0.792 50 Q CB 2.987 31.449 28.738 -0.461 0.000 1.484 50 Q HN 0.257 nan 8.270 nan 0.000 0.446 51 K N -0.702 119.453 120.400 -0.409 0.000 2.555 51 K HA 0.614 4.933 4.320 -0.002 0.000 0.279 51 K C -1.523 175.119 176.600 0.070 0.000 0.986 51 K CA -0.777 55.364 56.287 -0.244 0.000 0.880 51 K CB 1.257 33.644 32.500 -0.188 0.000 1.474 51 K HN 0.473 nan 8.250 nan 0.000 0.433 52 I N 1.839 122.514 120.570 0.174 0.000 2.382 52 I HA 0.234 4.403 4.170 -0.002 0.000 0.286 52 I C -0.743 175.417 176.117 0.071 0.000 1.002 52 I CA -0.836 60.561 61.300 0.161 0.000 1.135 52 I CB 1.656 39.746 38.000 0.150 0.000 1.288 52 I HN 0.598 nan 8.210 nan 0.000 0.448 53 N N 6.745 125.484 118.700 0.065 0.000 2.514 53 N HA 0.444 5.183 4.740 -0.002 0.000 0.277 53 N C -1.044 174.501 175.510 0.058 0.000 1.126 53 N CA -0.490 52.604 53.050 0.073 0.000 0.978 53 N CB 1.128 39.650 38.487 0.059 0.000 1.106 53 N HN 0.353 nan 8.380 nan 0.000 0.461 54 L N 1.969 123.227 121.223 0.058 0.000 2.317 54 L HA 0.363 4.702 4.340 -0.002 0.000 0.281 54 L C -0.494 176.397 176.870 0.034 0.000 1.024 54 L CA -0.737 54.124 54.840 0.036 0.000 0.810 54 L CB 1.177 43.252 42.059 0.028 0.000 1.240 54 L HN 0.605 nan 8.230 nan 0.000 0.427 55 H N 2.423 121.453 119.070 -0.066 0.000 2.658 55 H HA 0.251 4.806 4.556 -0.002 0.000 0.337 55 H C -0.735 174.576 175.328 -0.029 0.000 1.009 55 H CA -0.477 55.521 56.048 -0.084 0.000 1.231 55 H CB 1.479 31.167 29.762 -0.124 0.000 1.508 55 H HN 0.561 nan 8.280 nan 0.000 0.517 56 Q N 4.698 124.214 119.800 -0.472 0.000 2.296 56 Q HA 0.195 4.534 4.340 -0.002 0.000 0.262 56 Q C -0.551 175.138 176.000 -0.518 0.000 0.981 56 Q CA -0.903 54.688 55.803 -0.354 0.000 0.905 56 Q CB 0.638 29.254 28.738 -0.203 0.000 1.186 56 Q HN 0.707 nan 8.270 nan 0.000 0.399 57 L N 4.871 125.955 121.223 -0.232 0.000 2.578 57 L HA 0.102 4.441 4.340 -0.002 0.000 0.279 57 L C 1.111 177.928 176.870 -0.087 0.000 1.227 57 L CA 2.407 57.187 54.840 -0.100 0.000 0.900 57 L CB 0.182 42.232 42.059 -0.014 0.000 1.144 57 L HN 0.951 nan 8.230 nan 0.000 0.496 58 G N 2.554 111.347 108.800 -0.011 0.000 2.279 58 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.223 58 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.223 58 G C 0.400 175.314 174.900 0.024 0.000 1.015 58 G CA 0.061 45.168 45.100 0.013 0.000 0.621 58 G HN 0.681 nan 8.290 nan 0.000 0.506 59 N N 2.027 120.699 118.700 -0.047 0.000 2.518 59 N HA 0.415 5.155 4.740 -0.002 0.000 0.266 59 N C 0.103 175.771 175.510 0.263 0.000 1.196 59 N CA 0.175 53.251 53.050 0.042 0.000 0.947 59 N CB 0.572 39.024 38.487 -0.057 0.000 1.098 59 N HN 0.574 nan 8.380 nan 0.000 0.450 60 E N 1.083 121.404 120.200 0.203 0.000 2.257 60 E HA 0.231 4.580 4.350 -0.002 0.000 0.278 60 E C -0.891 175.885 176.600 0.294 0.000 1.049 60 E CA 0.232 56.752 56.400 0.200 0.000 0.876 60 E CB 0.505 30.263 29.700 0.096 0.000 1.035 60 E HN 0.358 nan 8.360 nan 0.000 0.419 61 F N 1.960 121.957 119.950 0.078 0.000 2.619 61 F HA 0.341 4.867 4.527 -0.001 0.000 0.308 61 F C -1.178 174.592 175.800 -0.050 0.000 1.097 61 F CA -0.642 57.356 58.000 -0.004 0.000 0.953 61 F CB 1.868 40.829 39.000 -0.065 0.000 1.287 61 F HN 0.210 nan 8.300 nan 0.000 0.446 62 E N 4.072 123.886 120.200 -0.643 0.000 2.335 62 E HA 0.382 4.731 4.350 -0.002 0.000 0.280 62 E C -2.658 173.693 176.600 -0.416 0.000 0.918 62 E CA -1.547 54.665 56.400 -0.314 0.000 0.765 62 E CB 2.093 31.672 29.700 -0.202 0.000 1.218 62 E HN 0.344 nan 8.360 nan 0.000 0.425 63 P HA 0.500 nan 4.420 nan 0.000 0.280 63 P C -0.676 176.723 177.300 0.166 0.000 1.272 63 P CA -0.605 62.511 63.100 0.027 0.000 0.819 63 P CB 1.250 32.966 31.700 0.026 0.000 1.122 64 K N -1.229 119.231 120.400 0.100 0.000 2.367 64 K HA 0.789 5.108 4.320 -0.002 0.000 0.272 64 K C -0.885 175.734 176.600 0.031 0.000 1.046 64 K CA -1.213 55.117 56.287 0.073 0.000 0.895 64 K CB 0.743 33.250 32.500 0.012 0.000 1.512 64 K HN 0.338 nan 8.250 nan 0.000 0.433 65 A N 0.850 123.677 122.820 0.012 0.000 2.561 65 A HA -0.060 4.259 4.320 -0.002 0.000 0.234 65 A C 1.165 178.758 177.584 0.016 0.000 1.055 65 A CA 0.496 52.542 52.037 0.014 0.000 0.756 65 A CB 0.231 19.239 19.000 0.014 0.000 0.986 65 A HN 0.883 nan 8.150 nan 0.000 0.505 66 Q N 1.128 120.937 119.800 0.015 0.000 2.096 66 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 66 Q C -0.249 175.762 176.000 0.019 0.000 0.982 66 Q CA 1.747 57.560 55.803 0.015 0.000 0.850 66 Q CB -0.025 28.720 28.738 0.012 0.000 0.901 66 Q HN 0.789 nan 8.270 nan 0.000 0.422 67 N N 1.218 119.930 118.700 0.020 0.000 2.904 67 N HA 0.164 4.903 4.740 -0.002 0.000 0.257 67 N C -0.903 174.625 175.510 0.030 0.000 1.363 67 N CA -0.081 52.983 53.050 0.024 0.000 0.856 67 N CB 1.521 40.019 38.487 0.019 0.000 1.166 67 N HN 0.146 nan 8.380 nan 0.000 0.499 68 V N 0.022 119.960 119.914 0.039 0.000 2.872 68 V HA 0.428 4.547 4.120 -0.002 0.000 0.307 68 V C 0.452 176.579 176.094 0.055 0.000 1.072 68 V CA -0.182 62.151 62.300 0.054 0.000 1.148 68 V CB 0.614 32.487 31.823 0.084 0.000 0.954 68 V HN 0.517 nan 8.190 nan 0.000 0.490 69 R N 3.402 123.933 120.500 0.053 0.000 2.523 69 R HA 0.553 4.892 4.340 -0.002 0.000 0.278 69 R C -0.873 175.451 176.300 0.040 0.000 1.150 69 R CA -0.052 56.073 56.100 0.041 0.000 0.987 69 R CB 1.750 32.067 30.300 0.028 0.000 1.232 69 R HN 1.493 nan 8.270 nan 0.000 0.424 70 V N 2.608 122.543 119.914 0.035 0.000 2.740 70 V HA 0.592 4.711 4.120 -0.002 0.000 0.303 70 V C 1.121 177.227 176.094 0.021 0.000 1.054 70 V CA 0.746 63.063 62.300 0.029 0.000 1.106 70 V CB 0.925 32.760 31.823 0.020 0.000 0.957 70 V HN 1.163 nan 8.190 nan 0.000 0.486 71 G N 3.243 112.055 108.800 0.021 0.000 2.147 71 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 71 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 71 G C 0.654 175.561 174.900 0.013 0.000 1.005 71 G CA 0.859 45.967 45.100 0.013 0.000 0.713 71 G HN 2.182 nan 8.290 nan 0.000 0.515 72 S N -1.618 114.092 115.700 0.018 0.000 2.540 72 S HA 0.732 5.201 4.470 -0.002 0.000 0.218 72 S C 1.050 175.657 174.600 0.011 0.000 0.977 72 S CA 1.014 59.222 58.200 0.013 0.000 0.918 72 S CB 0.814 64.024 63.200 0.017 0.000 0.806 72 S HN 1.795 nan 8.310 nan 0.000 0.496 73 A N 1.254 124.083 122.820 0.015 0.000 2.294 73 A HA 0.702 5.022 4.320 -0.002 0.000 0.330 73 A C -0.695 176.886 177.584 -0.004 0.000 1.133 73 A CA -0.485 51.557 52.037 0.009 0.000 0.836 73 A CB 0.902 19.917 19.000 0.026 0.000 1.190 73 A HN 0.272 nan 8.150 nan 0.000 0.492 74 D N 1.407 121.790 120.400 -0.028 0.000 2.375 74 D HA 0.440 5.079 4.640 -0.002 0.000 0.241 74 D C -1.541 174.698 176.300 -0.100 0.000 1.361 74 D CA -0.021 53.952 54.000 -0.044 0.000 0.995 74 D CB 0.347 41.131 40.800 -0.027 0.000 1.312 74 D HN 0.403 nan 8.370 nan 0.000 0.576 75 L N 2.098 123.223 121.223 -0.164 0.000 2.365 75 L HA 0.582 4.921 4.340 -0.002 0.000 0.273 75 L C -0.312 176.279 176.870 -0.465 0.000 1.000 75 L CA -1.112 53.516 54.840 -0.353 0.000 0.819 75 L CB 2.379 44.170 42.059 -0.447 0.000 1.284 75 L HN 0.420 nan 8.230 nan 0.000 0.418 76 C N 3.384 122.371 119.300 -0.522 0.000 2.301 76 C HA 0.670 5.129 4.460 -0.002 0.000 0.323 76 C C -0.549 174.138 174.990 -0.505 0.000 1.265 76 C CA -0.575 58.179 59.018 -0.440 0.000 1.503 76 C CB -0.396 27.181 27.740 -0.271 0.000 2.195 76 C HN 0.567 nan 8.230 nan 0.000 0.477 77 F N 6.383 126.225 119.950 -0.181 0.000 2.443 77 F HA 0.622 5.148 4.527 -0.002 0.000 0.335 77 F C 0.520 176.248 175.800 -0.120 0.000 1.104 77 F CA -0.957 56.957 58.000 -0.145 0.000 1.013 77 F CB 0.966 39.848 39.000 -0.197 0.000 1.136 77 F HN 0.301 nan 8.300 nan 0.000 0.470 78 I N 1.791 122.446 120.570 0.142 0.000 2.396 78 I HA 0.260 4.429 4.170 -0.002 0.000 0.292 78 I C 0.333 176.509 176.117 0.098 0.000 0.999 78 I CA -0.149 61.208 61.300 0.096 0.000 1.310 78 I CB 1.337 39.430 38.000 0.156 0.000 1.404 78 I HN 0.497 nan 8.210 nan 0.000 0.496 79 T N 3.509 118.104 114.554 0.069 0.000 2.885 79 T HA 0.331 4.680 4.350 -0.002 0.000 0.285 79 T C 0.401 175.139 174.700 0.064 0.000 1.019 79 T CA -0.507 61.628 62.100 0.059 0.000 1.010 79 T CB 1.081 69.980 68.868 0.052 0.000 1.022 79 T HN 0.496 nan 8.240 nan 0.000 0.466 80 D N 1.844 122.273 120.400 0.048 0.000 2.339 80 D HA 0.113 4.752 4.640 -0.002 0.000 0.217 80 D C 1.230 177.550 176.300 0.032 0.000 1.050 80 D CA 0.303 54.330 54.000 0.044 0.000 0.856 80 D CB 0.176 40.995 40.800 0.032 0.000 0.922 80 D HN 0.722 nan 8.370 nan 0.000 0.518 81 T N -1.537 113.034 114.554 0.028 0.000 2.828 81 T HA 0.268 4.617 4.350 -0.002 0.000 0.290 81 T C 0.706 175.427 174.700 0.035 0.000 1.019 81 T CA -0.764 61.349 62.100 0.020 0.000 1.031 81 T CB 1.416 70.287 68.868 0.005 0.000 1.001 81 T HN -0.252 nan 8.240 nan 0.000 0.531 82 V N 3.224 123.153 119.914 0.025 0.000 2.585 82 V HA 0.027 4.147 4.120 -0.002 0.000 0.296 82 V C 1.687 177.805 176.094 0.041 0.000 1.035 82 V CA -0.205 62.112 62.300 0.028 0.000 1.084 82 V CB 0.348 32.179 31.823 0.013 0.000 0.953 82 V HN 0.879 nan 8.190 nan 0.000 0.483 83 L N 5.291 126.550 121.223 0.059 0.000 2.079 83 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 83 L C 2.568 179.447 176.870 0.017 0.000 1.081 83 L CA 2.442 57.344 54.840 0.102 0.000 0.752 83 L CB -0.348 41.793 42.059 0.136 0.000 0.896 83 L HN 0.929 nan 8.230 nan 0.000 0.433 84 S N -1.856 113.831 115.700 -0.022 0.000 2.399 84 S HA -0.177 4.292 4.470 -0.002 0.000 0.231 84 S C 1.715 176.264 174.600 -0.085 0.000 1.022 84 S CA 1.108 59.261 58.200 -0.078 0.000 0.983 84 S CB -0.674 62.496 63.200 -0.050 0.000 0.803 84 S HN 0.470 nan 8.310 nan 0.000 0.480 85 D N 2.784 123.160 120.400 -0.039 0.000 2.117 85 D HA 0.188 4.827 4.640 -0.002 0.000 0.197 85 D C 1.373 177.664 176.300 -0.014 0.000 0.987 85 D CA 1.209 55.193 54.000 -0.026 0.000 0.829 85 D CB -0.796 39.997 40.800 -0.011 0.000 0.961 85 D HN 0.602 nan 8.370 nan 0.000 0.460 89 H N 1.296 120.282 119.070 -0.140 0.000 2.319 89 H HA -0.017 4.538 4.556 -0.002 0.000 0.299 89 H C 1.671 176.900 175.328 -0.165 0.000 1.092 89 H CA 2.651 58.625 56.048 -0.124 0.000 1.302 89 H CB 0.015 29.720 29.762 -0.094 0.000 1.373 89 H HN 0.061 nan 8.280 nan 0.000 0.497 90 V N 0.777 120.585 119.914 -0.177 0.000 2.295 90 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 90 V C 2.445 178.343 176.094 -0.327 0.000 1.049 90 V CA 2.227 64.336 62.300 -0.318 0.000 1.024 90 V CB -0.594 31.067 31.823 -0.270 0.000 0.648 90 V HN 0.572 nan 8.190 nan 0.000 0.447 91 E N 0.025 120.078 120.200 -0.245 0.000 2.085 91 E HA -0.287 4.062 4.350 -0.002 0.000 0.194 91 E C 1.678 178.167 176.600 -0.184 0.000 0.994 91 E CA 1.622 57.911 56.400 -0.184 0.000 0.801 91 E CB -0.087 29.520 29.700 -0.155 0.000 0.743 91 E HN 0.585 nan 8.360 nan 0.000 0.453 92 D N 0.155 120.424 120.400 -0.219 0.000 2.348 92 D HA -0.098 4.541 4.640 -0.002 0.000 0.216 92 D C 1.275 177.431 176.300 -0.239 0.000 0.970 92 D CA 0.532 54.409 54.000 -0.204 0.000 0.889 92 D CB 0.031 40.719 40.800 -0.187 0.000 0.912 92 D HN 0.187 nan 8.370 nan 0.000 0.524 93 Q N -0.469 119.139 119.800 -0.320 0.000 2.365 93 Q HA 0.220 4.559 4.340 -0.002 0.000 0.203 93 Q C 1.291 177.183 176.000 -0.180 0.000 0.929 93 Q CA 0.370 55.999 55.803 -0.289 0.000 0.948 93 Q CB 0.361 28.856 28.738 -0.405 0.000 1.043 93 Q HN 0.284 nan 8.270 nan 0.000 0.505 94 G N 0.111 108.824 108.800 -0.144 0.000 2.136 94 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.242 94 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.242 94 G C -0.018 174.853 174.900 -0.049 0.000 0.989 94 G CA 0.212 45.264 45.100 -0.080 0.000 0.682 94 G HN 0.228 nan 8.290 nan 0.000 0.522 95 V N 1.494 121.356 119.914 -0.087 0.000 2.407 95 V HA 0.489 4.608 4.120 -0.002 0.000 0.278 95 V C 0.993 177.081 176.094 -0.010 0.000 1.037 95 V CA -0.017 62.264 62.300 -0.033 0.000 0.900 95 V CB 1.530 33.261 31.823 -0.153 0.000 0.983 95 V HN 0.319 nan 8.190 nan 0.000 0.459 96 T N 6.904 121.497 114.554 0.066 0.000 2.799 96 T HA 0.307 4.656 4.350 -0.002 0.000 0.296 96 T C 0.363 175.154 174.700 0.152 0.000 0.947 96 T CA -0.070 62.079 62.100 0.082 0.000 1.141 96 T CB 0.045 68.964 68.868 0.086 0.000 0.891 96 T HN 0.269 nan 8.240 nan 0.000 0.533 100 G N 1.260 110.194 108.800 0.224 0.000 2.312 100 G HA2 0.290 4.249 3.960 -0.002 0.000 0.347 100 G HA3 0.290 4.249 3.960 -0.002 0.000 0.347 100 G C -3.058 171.913 174.900 0.117 0.000 1.564 100 G CA -0.569 44.674 45.100 0.238 0.000 0.981 100 G HN 0.561 nan 8.290 nan 0.000 0.678 101 P HA 0.603 nan 4.420 nan 0.000 0.280 101 P C -0.099 177.271 177.300 0.117 0.000 1.244 101 P CA -0.359 62.818 63.100 0.127 0.000 0.784 101 P CB 1.487 33.235 31.700 0.079 0.000 0.913 102 V N -0.556 119.441 119.914 0.140 0.000 2.962 102 V HA 0.536 4.655 4.120 -0.002 0.000 0.313 102 V C -0.306 175.842 176.094 0.090 0.000 1.099 102 V CA -1.284 61.086 62.300 0.117 0.000 0.971 102 V CB 2.101 34.014 31.823 0.151 0.000 1.028 102 V HN 0.309 nan 8.190 nan 0.000 0.430 103 K N 3.453 123.891 120.400 0.063 0.000 2.339 103 K HA 0.589 4.908 4.320 -0.002 0.000 0.286 103 K C -0.371 176.256 176.600 0.044 0.000 1.050 103 K CA -0.479 55.833 56.287 0.040 0.000 0.956 103 K CB 0.682 33.201 32.500 0.031 0.000 0.990 103 K HN 0.587 nan 8.250 nan 0.000 0.475 104 R N 0.926 121.439 120.500 0.020 0.000 2.947 104 R HA 0.448 4.787 4.340 -0.002 0.000 0.253 104 R C -0.617 175.676 176.300 -0.012 0.000 1.208 104 R CA -0.830 55.282 56.100 0.021 0.000 1.012 104 R CB 1.567 31.891 30.300 0.040 0.000 1.267 104 R HN 0.445 nan 8.270 nan 0.000 0.473 105 T N 0.490 115.039 114.554 -0.009 0.000 2.779 105 T HA 0.555 4.904 4.350 -0.002 0.000 0.280 105 T C 0.037 174.720 174.700 -0.028 0.000 0.987 105 T CA -0.572 61.524 62.100 -0.007 0.000 0.966 105 T CB 1.750 70.626 68.868 0.014 0.000 0.933 105 T HN 0.645 nan 8.240 nan 0.000 0.442 106 G N 0.653 109.437 108.800 -0.026 0.000 2.601 106 G HA2 0.582 4.541 3.960 -0.002 0.000 0.317 106 G HA3 0.582 4.541 3.960 -0.002 0.000 0.317 106 G C 1.079 176.056 174.900 0.128 0.000 1.246 106 G CA -0.345 44.757 45.100 0.003 0.000 1.012 106 G HN 0.760 nan 8.290 nan 0.000 0.494 107 A N -1.038 121.881 122.820 0.164 0.000 1.978 107 A HA -0.045 4.274 4.320 -0.002 0.000 0.220 107 A C 1.873 179.531 177.584 0.124 0.000 1.170 107 A CA 1.676 53.786 52.037 0.123 0.000 0.636 107 A CB -0.232 18.826 19.000 0.096 0.000 0.810 107 A HN 0.597 nan 8.150 nan 0.000 0.448 108 Q N -1.628 118.296 119.800 0.206 0.000 2.159 108 Q HA 0.427 4.766 4.340 -0.002 0.000 0.217 108 Q C 0.477 176.553 176.000 0.127 0.000 0.818 108 Q CA 0.202 56.034 55.803 0.047 0.000 1.008 108 Q CB 0.917 29.524 28.738 -0.219 0.000 1.148 108 Q HN 0.701 nan 8.270 nan 0.000 0.491 109 G N 0.984 109.946 108.800 0.271 0.000 2.325 109 G HA2 0.191 4.150 3.960 -0.002 0.000 0.285 109 G HA3 0.191 4.150 3.960 -0.002 0.000 0.285 109 G C -1.439 173.595 174.900 0.223 0.000 1.303 109 G CA -0.638 44.593 45.100 0.218 0.000 0.970 109 G HN 0.185 nan 8.290 nan 0.000 0.490 110 A N -0.181 122.723 122.820 0.141 0.000 2.462 110 A HA 0.642 4.961 4.320 -0.002 0.000 0.243 110 A C 0.663 178.233 177.584 -0.024 0.000 1.076 110 A CA 0.823 52.893 52.037 0.055 0.000 0.773 110 A CB -0.468 18.562 19.000 0.050 0.000 1.010 110 A HN 1.948 nan 8.150 nan 0.000 0.493 111 I N -1.462 119.029 120.570 -0.133 0.000 3.042 111 I HA 0.763 4.932 4.170 -0.002 0.000 0.310 111 I C -0.538 175.510 176.117 -0.116 0.000 1.117 111 I CA -0.728 60.420 61.300 -0.254 0.000 1.003 111 I CB 2.436 40.155 38.000 -0.468 0.000 1.228 111 I HN 0.391 nan 8.210 nan 0.000 0.443 112 T N 2.111 116.608 114.554 -0.095 0.000 2.823 112 T HA 0.598 4.947 4.350 -0.002 0.000 0.279 112 T C -0.355 174.328 174.700 -0.027 0.000 0.998 112 T CA -0.497 61.589 62.100 -0.024 0.000 0.994 112 T CB 1.542 70.419 68.868 0.016 0.000 0.960 112 T HN 0.691 nan 8.240 nan 0.000 0.448 113 S N 1.748 117.450 115.700 0.004 0.000 2.599 113 S HA 0.875 5.344 4.470 -0.002 0.000 0.287 113 S C -1.142 173.522 174.600 0.108 0.000 1.105 113 S CA -0.936 57.219 58.200 -0.075 0.000 0.899 113 S CB 1.135 64.162 63.200 -0.289 0.000 1.100 113 S HN 0.701 nan 8.310 nan 0.000 0.482 114 F N -0.611 119.266 119.950 -0.122 0.000 2.620 114 F HA 0.865 5.391 4.527 -0.001 0.000 0.320 114 F C -1.694 174.040 175.800 -0.111 0.000 1.069 114 F CA -1.348 56.661 58.000 0.015 0.000 0.953 114 F CB 0.695 39.764 39.000 0.114 0.000 1.322 114 F HN 0.497 nan 8.300 nan 0.000 0.479 115 Y N 1.255 121.695 120.300 0.233 0.000 2.499 115 Y HA 0.733 5.282 4.550 -0.002 0.000 0.347 115 Y C -0.679 175.393 175.900 0.287 0.000 0.987 115 Y CA -1.039 57.094 58.100 0.055 0.000 1.044 115 Y CB 2.258 40.731 38.460 0.022 0.000 1.245 115 Y HN 0.736 nan 8.280 nan 0.000 0.461 116 F N -1.614 118.471 119.950 0.224 0.000 2.817 116 F HA 0.758 5.284 4.527 -0.001 0.000 0.317 116 F C -1.571 174.316 175.800 0.145 0.000 1.168 116 F CA -1.705 56.411 58.000 0.193 0.000 0.911 116 F CB 1.404 40.536 39.000 0.219 0.000 1.337 116 F HN 0.225 nan 8.300 nan 0.000 0.464 117 R N 1.004 121.683 120.500 0.299 0.000 2.732 117 R HA 0.377 4.717 4.340 -0.002 0.000 0.278 117 R C -1.074 175.275 176.300 0.081 0.000 0.976 117 R CA -0.929 55.235 56.100 0.107 0.000 0.963 117 R CB 1.707 32.041 30.300 0.057 0.000 1.150 117 R HN 0.844 nan 8.270 nan 0.000 0.478 118 D N 1.872 122.174 120.400 -0.165 0.000 2.451 118 D HA 0.143 4.782 4.640 -0.002 0.000 0.259 118 D C -1.784 174.195 176.300 -0.536 0.000 1.201 118 D CA -1.944 51.625 54.000 -0.718 0.000 1.028 118 D CB 0.179 40.628 40.800 -0.584 0.000 1.095 118 D HN 0.083 nan 8.370 nan 0.000 0.539 119 P HA -0.066 nan 4.420 nan 0.000 0.219 119 P C 0.370 177.587 177.300 -0.140 0.000 1.146 119 P CA 1.162 64.087 63.100 -0.291 0.000 0.808 119 P CB 0.163 31.736 31.700 -0.211 0.000 0.779 120 D N -2.463 117.869 120.400 -0.112 0.000 2.360 120 D HA 0.117 4.756 4.640 -0.002 0.000 0.210 120 D C 1.394 177.674 176.300 -0.034 0.000 1.047 120 D CA 0.865 54.838 54.000 -0.045 0.000 0.854 120 D CB 0.358 41.152 40.800 -0.011 0.000 0.936 120 D HN 0.158 nan 8.370 nan 0.000 0.514 121 G N 1.443 110.213 108.800 -0.051 0.000 2.176 121 G HA2 -0.224 3.736 3.960 -0.002 0.000 0.232 121 G HA3 -0.224 3.736 3.960 -0.002 0.000 0.232 121 G C 0.250 175.141 174.900 -0.015 0.000 0.986 121 G CA -0.538 44.546 45.100 -0.026 0.000 0.643 121 G HN 0.139 nan 8.290 nan 0.000 0.522 122 N N 0.233 118.927 118.700 -0.011 0.000 2.407 122 N HA 0.277 5.016 4.740 -0.002 0.000 0.250 122 N C 0.105 175.609 175.510 -0.010 0.000 1.236 122 N CA 0.068 53.124 53.050 0.010 0.000 0.879 122 N CB 1.319 39.842 38.487 0.060 0.000 1.088 122 N HN 0.370 nan 8.380 nan 0.000 0.450 123 L N 3.761 124.975 121.223 -0.014 0.000 2.276 123 L HA 0.377 4.716 4.340 -0.002 0.000 0.286 123 L C -0.727 176.088 176.870 -0.092 0.000 1.061 123 L CA -0.173 54.648 54.840 -0.031 0.000 0.807 123 L CB 0.392 42.455 42.059 0.006 0.000 1.177 123 L HN 0.328 nan 8.230 nan 0.000 0.429 124 I N 4.841 125.261 120.570 -0.250 0.000 2.389 124 I HA 0.395 4.564 4.170 -0.002 0.000 0.288 124 I C -0.173 175.580 176.117 -0.607 0.000 0.999 124 I CA -0.381 60.656 61.300 -0.438 0.000 1.129 124 I CB 1.424 38.973 38.000 -0.751 0.000 1.288 124 I HN 0.671 nan 8.210 nan 0.000 0.444 125 E N 5.680 125.583 120.200 -0.494 0.000 2.158 125 E HA 0.578 4.927 4.350 -0.002 0.000 0.271 125 E C -1.640 174.638 176.600 -0.537 0.000 0.911 125 E CA -0.502 55.470 56.400 -0.713 0.000 0.767 125 E CB 2.080 31.367 29.700 -0.688 0.000 1.120 125 E HN 0.371 nan 8.360 nan 0.000 0.405 126 V N 3.466 122.960 119.914 -0.699 0.000 2.459 126 V HA 0.493 4.612 4.120 -0.002 0.000 0.295 126 V C -0.467 175.381 176.094 -0.410 0.000 1.029 126 V CA -0.409 61.595 62.300 -0.493 0.000 0.874 126 V CB 1.755 33.221 31.823 -0.595 0.000 0.985 126 V HN 0.699 nan 8.190 nan 0.000 0.438 127 S N 2.151 117.735 115.700 -0.193 0.000 2.618 127 S HA 0.743 5.212 4.470 -0.002 0.000 0.277 127 S C -0.581 173.968 174.600 -0.084 0.000 1.138 127 S CA -0.636 57.470 58.200 -0.157 0.000 0.844 127 S CB 2.282 65.334 63.200 -0.245 0.000 1.127 127 S HN 0.803 nan 8.310 nan 0.000 0.474 128 T N 0.046 114.546 114.554 -0.090 0.000 2.900 128 T HA 0.542 4.891 4.350 -0.002 0.000 0.295 128 T C -0.635 173.989 174.700 -0.127 0.000 1.044 128 T CA -0.390 61.685 62.100 -0.041 0.000 0.995 128 T CB 0.695 69.584 68.868 0.035 0.000 1.072 128 T HN 0.520 nan 8.240 nan 0.000 0.473 129 Y N 1.727 122.038 120.300 0.018 0.000 2.546 129 Y HA 0.268 4.817 4.550 -0.002 0.000 0.287 129 Y C 1.782 177.692 175.900 0.017 0.000 1.158 129 Y CA -0.025 58.084 58.100 0.015 0.000 1.307 129 Y CB 0.356 38.823 38.460 0.012 0.000 1.036 129 Y HN 0.418 nan 8.280 nan 0.000 0.532 130 S N 0.000 115.780 115.700 0.134 0.000 2.498 130 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 130 S CA 0.000 58.254 58.200 0.090 0.000 1.107 130 S CB 0.000 63.244 63.200 0.073 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517