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 3hiu_1_D DATA FIRST_RESID 5 DATA SEQUENCE QSRERLVKWL QDAYAXEKEA ETXXAAXASR IEHYPELKRR IEQHVEETQQ DATA SEQUENCE QSAGVQRCLE LLNGSIPTAK GXLSSVLASX XXXXXXXXTD EVTKGVGISY DATA SEQUENCE AFEHLEIASY RALVVAARSA GEQEVAQICE DILQQEIEXA EWLIEHQEAI DATA SEQUENCE VVAFLEREQL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.946 176.000 -0.089 0.000 1.003 5 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 5 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 6 S N 0.404 116.054 115.700 -0.084 0.000 2.469 6 S HA -0.135 4.334 4.470 -0.001 0.000 0.238 6 S C 1.718 176.257 174.600 -0.101 0.000 0.998 6 S CA 1.178 59.316 58.200 -0.103 0.000 0.957 6 S CB -0.089 63.066 63.200 -0.076 0.000 0.764 6 S HN 0.396 nan 8.310 nan 0.000 0.514 7 R N 1.160 121.614 120.500 -0.077 0.000 2.119 7 R HA 0.105 4.444 4.340 -0.001 0.000 0.222 7 R C 2.320 178.573 176.300 -0.079 0.000 1.088 7 R CA 1.075 57.136 56.100 -0.065 0.000 0.984 7 R CB -0.193 30.080 30.300 -0.045 0.000 0.884 7 R HN 0.586 nan 8.270 nan 0.000 0.447 8 E N 0.069 120.216 120.200 -0.089 0.000 2.028 8 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 8 E C 1.966 178.480 176.600 -0.142 0.000 0.988 8 E CA 1.219 57.563 56.400 -0.093 0.000 0.799 8 E CB 0.000 29.650 29.700 -0.083 0.000 0.755 8 E HN 0.074 nan 8.360 nan 0.000 0.447 9 R N 0.978 121.352 120.500 -0.211 0.000 2.097 9 R HA -0.196 4.144 4.340 -0.001 0.000 0.236 9 R C 2.291 178.333 176.300 -0.431 0.000 1.135 9 R CA 1.713 57.584 56.100 -0.382 0.000 0.934 9 R CB -1.170 28.854 30.300 -0.461 0.000 0.846 9 R HN 0.286 nan 8.270 nan 0.000 0.431 10 L N 0.110 121.161 121.223 -0.287 0.000 2.043 10 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 10 L C 2.146 178.987 176.870 -0.049 0.000 1.075 10 L CA 1.724 56.474 54.840 -0.151 0.000 0.752 10 L CB -0.549 41.465 42.059 -0.074 0.000 0.891 10 L HN 0.158 nan 8.230 nan 0.000 0.432 11 V N -0.431 119.447 119.914 -0.059 0.000 2.358 11 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 11 V C 2.755 178.859 176.094 0.017 0.000 1.047 11 V CA 1.708 63.999 62.300 -0.015 0.000 1.035 11 V CB -0.746 31.061 31.823 -0.028 0.000 0.658 11 V HN 0.411 nan 8.190 nan 0.000 0.452 12 K N -0.703 119.690 120.400 -0.012 0.000 1.991 12 K HA -0.206 4.114 4.320 -0.001 0.000 0.212 12 K C 1.971 178.692 176.600 0.202 0.000 1.049 12 K CA 1.826 58.146 56.287 0.055 0.000 0.932 12 K CB -0.601 31.905 32.500 0.010 0.000 0.717 12 K HN 0.528 nan 8.250 nan 0.000 0.441 13 W N 1.585 122.871 121.300 -0.023 0.000 2.325 13 W HA -0.118 4.542 4.660 -0.000 0.000 0.299 13 W C 2.200 178.695 176.519 -0.039 0.000 1.215 13 W CA 0.602 57.923 57.345 -0.041 0.000 1.244 13 W CB -1.136 28.295 29.460 -0.048 0.000 1.140 13 W HN 0.078 nan 8.180 nan 0.000 0.523 14 L N -0.120 121.234 121.223 0.217 0.000 2.012 14 L HA -0.296 4.044 4.340 -0.001 0.000 0.210 14 L C 2.617 179.568 176.870 0.136 0.000 1.073 14 L CA 1.639 56.565 54.840 0.144 0.000 0.748 14 L CB -1.064 41.059 42.059 0.107 0.000 0.891 14 L HN 0.046 nan 8.230 nan 0.000 0.431 15 Q N -0.185 119.685 119.800 0.117 0.000 2.061 15 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 15 Q C 1.840 177.919 176.000 0.131 0.000 0.984 15 Q CA 1.774 57.646 55.803 0.115 0.000 0.846 15 Q CB -0.309 28.475 28.738 0.078 0.000 0.902 15 Q HN 0.548 nan 8.270 nan 0.000 0.421 16 D N 0.773 121.236 120.400 0.105 0.000 2.123 16 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 16 D C 1.843 178.144 176.300 0.002 0.000 0.992 16 D CA 1.435 55.461 54.000 0.043 0.000 0.833 16 D CB -0.370 40.428 40.800 -0.003 0.000 0.954 16 D HN 0.285 nan 8.370 nan 0.000 0.455 17 A N 0.485 123.298 122.820 -0.013 0.000 1.865 17 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 17 A C 2.248 179.871 177.584 0.065 0.000 1.191 17 A CA 1.486 53.480 52.037 -0.072 0.000 0.623 17 A CB -1.303 17.646 19.000 -0.085 0.000 0.826 17 A HN 0.305 nan 8.150 nan 0.000 0.444 18 Y N 0.739 121.054 120.300 0.025 0.000 2.256 18 Y HA 0.077 4.626 4.550 -0.001 0.000 0.288 18 Y C 1.718 177.639 175.900 0.036 0.000 1.155 18 Y CA 0.237 58.363 58.100 0.044 0.000 1.203 18 Y CB -0.551 37.933 38.460 0.040 0.000 0.980 18 Y HN 0.427 nan 8.280 nan 0.000 0.530 22 K N 1.624 121.912 120.400 -0.187 0.000 2.288 22 K HA 0.000 4.320 4.320 -0.001 0.000 0.201 22 K C 1.855 178.394 176.600 -0.101 0.000 1.048 22 K CA 0.780 56.961 56.287 -0.177 0.000 0.956 22 K CB 0.485 32.854 32.500 -0.219 0.000 0.746 22 K HN 0.280 nan 8.250 nan 0.000 0.461 23 E N 1.031 121.201 120.200 -0.049 0.000 2.072 23 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 23 E C 1.842 178.336 176.600 -0.176 0.000 0.982 23 E CA 0.860 57.228 56.400 -0.053 0.000 0.803 23 E CB 0.061 29.811 29.700 0.082 0.000 0.755 23 E HN 0.200 nan 8.360 nan 0.000 0.453 24 A N 1.212 123.955 122.820 -0.129 0.000 1.968 24 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 24 A C 2.039 179.516 177.584 -0.180 0.000 1.169 24 A CA 1.429 53.329 52.037 -0.229 0.000 0.638 24 A CB -0.478 18.547 19.000 0.041 0.000 0.812 24 A HN 0.466 nan 8.150 nan 0.000 0.446 25 E N 0.467 120.581 120.200 -0.144 0.000 2.017 25 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 25 E C 1.076 177.603 176.600 -0.121 0.000 0.997 25 E CA 1.422 57.740 56.400 -0.136 0.000 0.804 25 E CB -0.338 29.286 29.700 -0.126 0.000 0.757 25 E HN 0.626 nan 8.360 nan 0.000 0.448 33 S N 0.449 116.134 115.700 -0.026 0.000 2.500 33 S HA -0.051 4.419 4.470 -0.001 0.000 0.239 33 S C 1.464 176.051 174.600 -0.023 0.000 0.989 33 S CA 1.350 59.535 58.200 -0.024 0.000 0.951 33 S CB -0.363 62.822 63.200 -0.026 0.000 0.759 33 S HN 0.548 nan 8.310 nan 0.000 0.523 34 R N -0.269 120.219 120.500 -0.019 0.000 2.404 34 R HA 0.342 4.681 4.340 -0.001 0.000 0.237 34 R C -0.474 175.814 176.300 -0.020 0.000 0.907 34 R CA -0.337 55.752 56.100 -0.019 0.000 1.063 34 R CB 0.232 30.525 30.300 -0.013 0.000 1.134 34 R HN 0.373 nan 8.270 nan 0.000 0.529 35 I N 2.908 123.474 120.570 -0.007 0.000 2.505 35 I HA -0.006 4.163 4.170 -0.001 0.000 0.287 35 I C 1.135 177.222 176.117 -0.049 0.000 1.104 35 I CA 0.429 61.738 61.300 0.015 0.000 1.387 35 I CB 0.698 38.738 38.000 0.067 0.000 1.404 35 I HN 0.150 nan 8.210 nan 0.000 0.528 36 E N 5.454 125.564 120.200 -0.149 0.000 2.033 36 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 36 E C 0.718 177.102 176.600 -0.360 0.000 0.960 36 E CA 0.678 56.863 56.400 -0.359 0.000 0.842 36 E CB 0.007 29.265 29.700 -0.735 0.000 0.816 36 E HN 0.530 nan 8.360 nan 0.000 0.468 37 H N -0.542 118.377 119.070 -0.252 0.000 2.567 37 H HA 0.154 4.709 4.556 -0.001 0.000 0.294 37 H C -0.536 174.339 175.328 -0.756 0.000 1.050 37 H CA 0.288 56.037 56.048 -0.499 0.000 1.168 37 H CB -0.195 29.199 29.762 -0.614 0.000 1.422 37 H HN 0.188 nan 8.280 nan 0.000 0.562 38 Y N 0.077 120.442 120.300 0.109 0.000 2.609 38 Y HA 0.268 4.818 4.550 0.000 0.000 0.350 38 Y C -2.007 173.933 175.900 0.066 0.000 1.050 38 Y CA -2.748 55.413 58.100 0.103 0.000 1.290 38 Y CB 1.499 40.024 38.460 0.109 0.000 1.094 38 Y HN -0.021 nan 8.280 nan 0.000 0.583 39 P HA -0.049 nan 4.420 nan 0.000 0.220 39 P C 1.272 178.635 177.300 0.105 0.000 1.152 39 P CA 1.079 64.241 63.100 0.105 0.000 0.812 39 P CB 0.744 32.493 31.700 0.082 0.000 0.792 40 E N -0.749 119.551 120.200 0.168 0.000 2.122 40 E HA -0.041 4.309 4.350 -0.001 0.000 0.190 40 E C 1.714 178.373 176.600 0.097 0.000 0.977 40 E CA 0.300 56.802 56.400 0.169 0.000 0.820 40 E CB -0.963 28.908 29.700 0.286 0.000 0.770 40 E HN -0.010 nan 8.360 nan 0.000 0.462 41 L N 0.920 122.248 121.223 0.176 0.000 2.201 41 L HA -0.062 4.277 4.340 -0.001 0.000 0.212 41 L C 1.928 178.755 176.870 -0.072 0.000 1.105 41 L CA 1.782 56.650 54.840 0.047 0.000 0.775 41 L CB -0.196 41.942 42.059 0.132 0.000 0.913 41 L HN -0.031 nan 8.230 nan 0.000 0.440 42 K N -0.534 119.869 120.400 0.005 0.000 2.116 42 K HA -0.161 4.159 4.320 -0.001 0.000 0.203 42 K C 2.376 178.933 176.600 -0.071 0.000 1.052 42 K CA 0.854 57.128 56.287 -0.022 0.000 0.952 42 K CB -0.039 32.472 32.500 0.019 0.000 0.729 42 K HN 0.354 nan 8.250 nan 0.000 0.446 43 R N 0.544 120.998 120.500 -0.077 0.000 2.075 43 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 43 R C 2.229 178.415 176.300 -0.189 0.000 1.126 43 R CA 1.310 57.352 56.100 -0.097 0.000 0.963 43 R CB -0.180 30.086 30.300 -0.056 0.000 0.858 43 R HN -0.050 nan 8.270 nan 0.000 0.435 44 R N 0.896 121.183 120.500 -0.355 0.000 2.096 44 R HA -0.007 4.333 4.340 -0.001 0.000 0.235 44 R C 1.943 178.019 176.300 -0.374 0.000 1.127 44 R CA 1.592 57.341 56.100 -0.585 0.000 0.968 44 R CB -0.485 28.990 30.300 -1.375 0.000 0.861 44 R HN 0.399 nan 8.270 nan 0.000 0.440 45 I N 0.077 120.487 120.570 -0.267 0.000 2.206 45 I HA -0.170 4.000 4.170 -0.001 0.000 0.239 45 I C 1.965 178.043 176.117 -0.066 0.000 1.078 45 I CA 1.379 62.604 61.300 -0.125 0.000 1.367 45 I CB -0.268 37.672 38.000 -0.098 0.000 1.078 45 I HN 0.217 nan 8.210 nan 0.000 0.413 46 E N 0.334 120.488 120.200 -0.077 0.000 2.147 46 E HA -0.357 3.993 4.350 -0.001 0.000 0.199 46 E C 2.057 178.622 176.600 -0.058 0.000 1.005 46 E CA 1.497 57.860 56.400 -0.061 0.000 0.810 46 E CB -0.218 29.450 29.700 -0.054 0.000 0.736 46 E HN 0.500 nan 8.360 nan 0.000 0.460 47 Q N 0.118 119.877 119.800 -0.069 0.000 2.020 47 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 47 Q C 2.194 178.183 176.000 -0.019 0.000 0.982 47 Q CA 1.717 57.487 55.803 -0.056 0.000 0.838 47 Q CB -0.133 28.552 28.738 -0.088 0.000 0.899 47 Q HN 0.308 nan 8.270 nan 0.000 0.423 48 H N -0.334 118.654 119.070 -0.138 0.000 2.387 48 H HA -0.115 4.441 4.556 -0.001 0.000 0.299 48 H C 1.843 177.121 175.328 -0.083 0.000 1.099 48 H CA 1.712 57.691 56.048 -0.114 0.000 1.315 48 H CB -0.341 29.343 29.762 -0.131 0.000 1.380 48 H HN 0.140 nan 8.280 nan 0.000 0.513 49 V N 0.724 120.566 119.914 -0.121 0.000 2.231 49 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 49 V C 2.484 178.492 176.094 -0.143 0.000 1.054 49 V CA 2.444 64.650 62.300 -0.156 0.000 1.015 49 V CB -0.732 31.033 31.823 -0.097 0.000 0.638 49 V HN 0.615 nan 8.190 nan 0.000 0.444 50 E N 0.280 120.424 120.200 -0.093 0.000 2.049 50 E HA -0.322 4.028 4.350 -0.001 0.000 0.198 50 E C 2.064 178.617 176.600 -0.079 0.000 1.007 50 E CA 2.226 58.583 56.400 -0.071 0.000 0.809 50 E CB -0.302 29.368 29.700 -0.049 0.000 0.749 50 E HN 0.728 nan 8.360 nan 0.000 0.450 51 E N -0.544 119.608 120.200 -0.081 0.000 2.118 51 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 51 E C 1.950 178.467 176.600 -0.139 0.000 0.992 51 E CA 1.695 58.051 56.400 -0.073 0.000 0.804 51 E CB -0.056 29.651 29.700 0.011 0.000 0.741 51 E HN 0.263 nan 8.360 nan 0.000 0.458 52 T N 0.485 114.887 114.554 -0.254 0.000 3.118 52 T HA -0.043 4.306 4.350 -0.001 0.000 0.260 52 T C 1.464 176.076 174.700 -0.146 0.000 1.139 52 T CA 0.551 62.498 62.100 -0.256 0.000 1.085 52 T CB 0.042 68.675 68.868 -0.391 0.000 0.934 52 T HN 0.148 nan 8.240 nan 0.000 0.518 53 Q N 0.017 119.750 119.800 -0.113 0.000 2.204 53 Q HA 0.095 4.435 4.340 -0.001 0.000 0.198 53 Q C 2.510 178.488 176.000 -0.036 0.000 0.946 53 Q CA 0.546 56.305 55.803 -0.073 0.000 0.859 53 Q CB 0.134 28.835 28.738 -0.062 0.000 0.946 53 Q HN 0.326 nan 8.270 nan 0.000 0.474 54 Q N 0.577 120.357 119.800 -0.034 0.000 2.119 54 Q HA -0.178 4.161 4.340 -0.001 0.000 0.201 54 Q C 1.913 177.913 176.000 0.000 0.000 0.972 54 Q CA 1.296 57.092 55.803 -0.011 0.000 0.847 54 Q CB 0.055 28.784 28.738 -0.016 0.000 0.903 54 Q HN 0.493 nan 8.270 nan 0.000 0.433 55 Q N 0.176 119.964 119.800 -0.020 0.000 2.061 55 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 55 Q C 2.114 178.148 176.000 0.056 0.000 0.984 55 Q CA 1.948 57.747 55.803 -0.007 0.000 0.846 55 Q CB -0.170 28.542 28.738 -0.042 0.000 0.902 55 Q HN 0.391 nan 8.270 nan 0.000 0.421 56 S N -0.159 115.566 115.700 0.042 0.000 2.481 56 S HA 0.072 4.541 4.470 -0.001 0.000 0.231 56 S C 1.933 176.694 174.600 0.269 0.000 0.996 56 S CA 0.554 58.817 58.200 0.106 0.000 0.942 56 S CB 0.045 63.148 63.200 -0.162 0.000 0.768 56 S HN 0.364 nan 8.310 nan 0.000 0.520 57 A N 1.553 124.460 122.820 0.146 0.000 2.016 57 A HA 0.414 4.733 4.320 -0.001 0.000 0.217 57 A C 2.217 179.860 177.584 0.099 0.000 1.162 57 A CA 0.973 53.086 52.037 0.127 0.000 0.662 57 A CB -1.315 17.727 19.000 0.069 0.000 0.812 57 A HN 0.594 nan 8.150 nan 0.000 0.450 58 G N -0.424 108.429 108.800 0.088 0.000 2.394 58 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.214 58 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.214 58 G C 1.400 176.358 174.900 0.096 0.000 1.176 58 G CA 1.145 46.288 45.100 0.070 0.000 0.786 58 G HN 0.283 nan 8.290 nan 0.000 0.533 59 V N 0.821 120.828 119.914 0.156 0.000 2.594 59 V HA -0.192 3.928 4.120 -0.001 0.000 0.253 59 V C 2.629 178.794 176.094 0.119 0.000 1.069 59 V CA 2.032 64.446 62.300 0.189 0.000 1.082 59 V CB -0.392 31.614 31.823 0.304 0.000 0.680 59 V HN 0.527 nan 8.190 nan 0.000 0.469 60 Q N 0.085 119.953 119.800 0.113 0.000 2.297 60 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 60 Q C 2.266 178.244 176.000 -0.036 0.000 0.962 60 Q CA 1.132 56.904 55.803 -0.052 0.000 0.879 60 Q CB 0.097 28.847 28.738 0.021 0.000 0.947 60 Q HN 0.587 nan 8.270 nan 0.000 0.462 61 R N -1.259 119.249 120.500 0.013 0.000 2.265 61 R HA 0.113 4.452 4.340 -0.001 0.000 0.194 61 R C 2.175 178.480 176.300 0.008 0.000 0.931 61 R CA 0.443 56.547 56.100 0.006 0.000 1.032 61 R CB 0.156 30.466 30.300 0.017 0.000 0.980 61 R HN 0.289 nan 8.270 nan 0.000 0.497 62 C N 1.015 120.328 119.300 0.022 0.000 2.489 62 C HA 0.008 4.468 4.460 -0.001 0.000 0.279 62 C C 2.513 177.506 174.990 0.005 0.000 1.266 62 C CA 0.451 59.484 59.018 0.025 0.000 1.707 62 C CB -0.814 26.958 27.740 0.053 0.000 2.059 62 C HN 0.402 nan 8.230 nan 0.000 0.481 63 L N 0.752 121.969 121.223 -0.011 0.000 2.043 63 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 63 L C 2.674 179.521 176.870 -0.040 0.000 1.075 63 L CA 1.617 56.434 54.840 -0.037 0.000 0.752 63 L CB -0.795 41.210 42.059 -0.089 0.000 0.891 63 L HN 0.468 nan 8.230 nan 0.000 0.432 64 E N -0.021 120.154 120.200 -0.040 0.000 2.048 64 E HA -0.311 4.038 4.350 -0.001 0.000 0.202 64 E C 2.138 178.726 176.600 -0.020 0.000 1.021 64 E CA 1.924 58.305 56.400 -0.031 0.000 0.825 64 E CB -0.295 29.391 29.700 -0.024 0.000 0.756 64 E HN 0.295 nan 8.360 nan 0.000 0.454 65 L N 0.842 122.058 121.223 -0.012 0.000 2.042 65 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 65 L C 1.958 178.821 176.870 -0.010 0.000 1.076 65 L CA 1.654 56.490 54.840 -0.008 0.000 0.749 65 L CB -0.178 41.880 42.059 -0.001 0.000 0.893 65 L HN 0.111 nan 8.230 nan 0.000 0.432 66 L N -0.360 120.856 121.223 -0.012 0.000 2.592 66 L HA 0.113 4.452 4.340 -0.001 0.000 0.227 66 L C 0.549 177.407 176.870 -0.020 0.000 1.127 66 L CA 0.061 54.892 54.840 -0.015 0.000 0.884 66 L CB -0.476 41.575 42.059 -0.014 0.000 1.065 66 L HN 0.383 nan 8.230 nan 0.000 0.457 67 N N 0.601 119.288 118.700 -0.022 0.000 2.741 67 N HA -0.129 4.611 4.740 -0.001 0.000 0.250 67 N C 0.482 175.976 175.510 -0.027 0.000 1.115 67 N CA 0.893 53.929 53.050 -0.024 0.000 0.724 67 N CB -1.003 37.472 38.487 -0.020 0.000 1.090 67 N HN 0.516 nan 8.380 nan 0.000 0.558 68 G N -0.246 108.535 108.800 -0.031 0.000 2.477 68 G HA2 0.532 4.492 3.960 -0.001 0.000 0.304 68 G HA3 0.532 4.492 3.960 -0.001 0.000 0.304 68 G C 0.409 175.281 174.900 -0.046 0.000 1.175 68 G CA 0.331 45.411 45.100 -0.033 0.000 0.907 68 G HN 0.285 nan 8.290 nan 0.000 0.509 69 S N -0.792 114.881 115.700 -0.043 0.000 2.707 69 S HA 0.619 5.089 4.470 -0.001 0.000 0.276 69 S C -0.270 174.276 174.600 -0.089 0.000 1.179 69 S CA -0.598 57.569 58.200 -0.055 0.000 0.992 69 S CB 1.170 64.350 63.200 -0.033 0.000 1.030 69 S HN 0.285 nan 8.310 nan 0.000 0.554 70 I N 1.891 122.396 120.570 -0.108 0.000 2.392 70 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 70 I C -2.169 173.914 176.117 -0.057 0.000 0.985 70 I CA -2.274 58.918 61.300 -0.180 0.000 1.221 70 I CB 0.681 38.538 38.000 -0.238 0.000 1.366 70 I HN 0.551 nan 8.210 nan 0.000 0.467 71 P HA 0.154 nan 4.420 nan 0.000 0.268 71 P C -0.743 176.621 177.300 0.105 0.000 1.205 71 P CA -0.401 62.759 63.100 0.100 0.000 0.771 71 P CB 0.057 31.878 31.700 0.201 0.000 0.858 72 T N -0.282 114.314 114.554 0.070 0.000 2.738 72 T HA 0.452 4.802 4.350 -0.001 0.000 0.293 72 T C 0.490 175.226 174.700 0.061 0.000 0.913 72 T CA -0.885 61.249 62.100 0.057 0.000 1.103 72 T CB -0.009 68.881 68.868 0.037 0.000 0.880 72 T HN 0.494 nan 8.240 nan 0.000 0.526 73 A N 4.226 127.083 122.820 0.063 0.000 2.573 73 A HA 0.138 4.457 4.320 -0.001 0.000 0.250 73 A C 0.804 178.407 177.584 0.031 0.000 1.049 73 A CA 0.018 52.084 52.037 0.049 0.000 0.767 73 A CB -0.118 18.907 19.000 0.040 0.000 0.965 73 A HN 0.833 nan 8.150 nan 0.000 0.514 74 K N 3.673 124.089 120.400 0.026 0.000 2.457 74 K HA 0.230 4.549 4.320 -0.001 0.000 0.226 74 K C 1.057 177.662 176.600 0.008 0.000 1.114 74 K CA 0.144 56.442 56.287 0.018 0.000 1.089 74 K CB 0.764 33.277 32.500 0.022 0.000 1.739 74 K HN 0.935 nan 8.250 nan 0.000 0.473 78 S N -1.659 114.026 115.700 -0.025 0.000 2.527 78 S HA 0.030 4.500 4.470 -0.001 0.000 0.225 78 S C 1.772 176.347 174.600 -0.042 0.000 1.046 78 S CA 0.880 59.051 58.200 -0.049 0.000 0.929 78 S CB -0.236 62.912 63.200 -0.087 0.000 0.851 78 S HN 0.198 nan 8.310 nan 0.000 0.565 79 S N 1.937 117.614 115.700 -0.038 0.000 2.400 79 S HA -0.114 4.355 4.470 -0.001 0.000 0.234 79 S C 1.843 176.428 174.600 -0.024 0.000 1.049 79 S CA 1.770 59.950 58.200 -0.033 0.000 1.039 79 S CB -0.700 62.484 63.200 -0.026 0.000 0.856 79 S HN 0.457 nan 8.310 nan 0.000 0.465 80 V N 0.696 120.599 119.914 -0.018 0.000 2.685 80 V HA 0.110 4.229 4.120 -0.001 0.000 0.244 80 V C 2.012 178.099 176.094 -0.012 0.000 1.054 80 V CA 0.715 63.007 62.300 -0.012 0.000 1.076 80 V CB -0.527 31.292 31.823 -0.007 0.000 0.725 80 V HN 0.316 nan 8.190 nan 0.000 0.467 81 L N 1.121 122.335 121.223 -0.014 0.000 2.187 81 L HA -0.110 4.229 4.340 -0.001 0.000 0.213 81 L C 2.406 179.265 176.870 -0.019 0.000 1.100 81 L CA 2.003 56.836 54.840 -0.013 0.000 0.765 81 L CB -0.553 41.498 42.059 -0.014 0.000 0.904 81 L HN 0.261 nan 8.230 nan 0.000 0.437 82 A N -1.945 120.858 122.820 -0.027 0.000 1.969 82 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 82 A C 1.465 179.038 177.584 -0.019 0.000 1.169 82 A CA 1.363 53.382 52.037 -0.030 0.000 0.635 82 A CB -0.355 18.622 19.000 -0.038 0.000 0.810 82 A HN 0.471 nan 8.150 nan 0.000 0.445 94 D N 0.676 121.135 120.400 0.098 0.000 2.120 94 D HA -0.031 4.609 4.640 -0.001 0.000 0.202 94 D C 1.906 178.187 176.300 -0.032 0.000 0.972 94 D CA 1.179 55.184 54.000 0.009 0.000 0.837 94 D CB -0.075 40.729 40.800 0.006 0.000 0.989 94 D HN 0.696 nan 8.370 nan 0.000 0.469 95 E N 1.040 121.244 120.200 0.007 0.000 2.335 95 E HA -0.276 4.074 4.350 -0.001 0.000 0.236 95 E C 1.974 178.567 176.600 -0.012 0.000 1.103 95 E CA 1.867 58.267 56.400 0.001 0.000 1.010 95 E CB -0.518 29.193 29.700 0.018 0.000 0.859 95 E HN 0.129 nan 8.360 nan 0.000 0.473 96 V N 0.775 120.692 119.914 0.005 0.000 2.229 96 V HA -0.260 3.859 4.120 -0.001 0.000 0.243 96 V C 2.894 178.944 176.094 -0.074 0.000 1.042 96 V CA 2.847 65.158 62.300 0.018 0.000 1.000 96 V CB -1.215 30.697 31.823 0.148 0.000 0.637 96 V HN 0.653 nan 8.190 nan 0.000 0.446 97 T N -1.729 112.703 114.554 -0.203 0.000 2.708 97 T HA -0.223 4.127 4.350 -0.001 0.000 0.266 97 T C 1.900 176.490 174.700 -0.183 0.000 1.037 97 T CA 1.224 63.154 62.100 -0.283 0.000 1.146 97 T CB -0.368 68.149 68.868 -0.585 0.000 0.865 97 T HN 0.276 nan 8.240 nan 0.000 0.435 98 K N 1.266 121.567 120.400 -0.165 0.000 2.103 98 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 98 K C 2.659 179.235 176.600 -0.040 0.000 1.048 98 K CA 1.467 57.702 56.287 -0.086 0.000 0.930 98 K CB -1.055 31.406 32.500 -0.064 0.000 0.716 98 K HN 0.588 nan 8.250 nan 0.000 0.444 99 G N 0.871 109.647 108.800 -0.040 0.000 2.448 99 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.219 99 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.219 99 G C 1.656 176.559 174.900 0.006 0.000 1.127 99 G CA 0.453 45.544 45.100 -0.015 0.000 0.766 99 G HN 0.097 nan 8.290 nan 0.000 0.552 100 V N 1.379 121.289 119.914 -0.007 0.000 2.270 100 V HA -0.031 4.089 4.120 -0.001 0.000 0.245 100 V C 3.141 179.290 176.094 0.093 0.000 1.043 100 V CA 2.026 64.343 62.300 0.028 0.000 1.014 100 V CB -0.975 30.835 31.823 -0.022 0.000 0.645 100 V HN 0.410 nan 8.190 nan 0.000 0.447 101 G N -0.132 108.702 108.800 0.058 0.000 2.440 101 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 101 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 101 G C 1.578 176.592 174.900 0.191 0.000 1.154 101 G CA 1.103 46.280 45.100 0.128 0.000 0.767 101 G HN 0.445 nan 8.290 nan 0.000 0.552 102 I N 0.797 121.435 120.570 0.113 0.000 2.091 102 I HA -0.229 3.941 4.170 -0.001 0.000 0.239 102 I C 3.042 179.252 176.117 0.156 0.000 1.061 102 I CA 1.544 62.911 61.300 0.111 0.000 1.317 102 I CB -0.417 37.612 38.000 0.049 0.000 1.031 102 I HN 0.137 nan 8.210 nan 0.000 0.401 103 S N -0.365 115.412 115.700 0.129 0.000 2.368 103 S HA -0.236 4.233 4.470 -0.001 0.000 0.225 103 S C 1.908 176.649 174.600 0.235 0.000 1.030 103 S CA 1.335 59.620 58.200 0.143 0.000 0.999 103 S CB -0.450 62.804 63.200 0.091 0.000 0.844 103 S HN 0.448 nan 8.310 nan 0.000 0.459 104 Y N 2.427 122.806 120.300 0.132 0.000 2.097 104 Y HA -0.190 4.359 4.550 -0.003 0.000 0.282 104 Y C 2.374 178.429 175.900 0.259 0.000 1.152 104 Y CA 1.254 59.456 58.100 0.171 0.000 1.136 104 Y CB -0.949 37.597 38.460 0.144 0.000 0.975 104 Y HN 0.199 nan 8.280 nan 0.000 0.498 105 A N 0.016 122.916 122.820 0.135 0.000 1.883 105 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 105 A C 2.254 179.874 177.584 0.060 0.000 1.186 105 A CA 1.732 53.794 52.037 0.041 0.000 0.624 105 A CB -1.691 17.374 19.000 0.109 0.000 0.822 105 A HN 0.645 nan 8.150 nan 0.000 0.444 106 F N 0.765 120.713 119.950 -0.004 0.000 2.202 106 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 106 F C 2.352 178.131 175.800 -0.034 0.000 1.082 106 F CA 1.989 59.983 58.000 -0.011 0.000 1.313 106 F CB 0.041 39.046 39.000 0.007 0.000 1.024 106 F HN 0.228 nan 8.300 nan 0.000 0.495 107 E N -0.495 119.771 120.200 0.111 0.000 2.085 107 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 107 E C 2.222 178.675 176.600 -0.244 0.000 0.994 107 E CA 1.417 57.782 56.400 -0.058 0.000 0.801 107 E CB -0.674 28.933 29.700 -0.155 0.000 0.743 107 E HN 0.585 nan 8.360 nan 0.000 0.453 108 H N -0.154 118.788 119.070 -0.213 0.000 2.428 108 H HA -0.057 4.500 4.556 0.002 0.000 0.296 108 H C 2.245 177.456 175.328 -0.197 0.000 1.062 108 H CA 0.752 56.669 56.048 -0.218 0.000 1.350 108 H CB -0.030 29.558 29.762 -0.291 0.000 1.403 108 H HN 0.082 nan 8.280 nan 0.000 0.533 109 L N 1.599 122.724 121.223 -0.163 0.000 2.083 109 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 109 L C 2.102 178.795 176.870 -0.294 0.000 1.083 109 L CA 1.565 56.240 54.840 -0.274 0.000 0.752 109 L CB -0.244 41.546 42.059 -0.449 0.000 0.899 109 L HN 0.135 nan 8.230 nan 0.000 0.433 110 E N -0.306 119.730 120.200 -0.274 0.000 2.072 110 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 110 E C 2.321 178.928 176.600 0.012 0.000 0.985 110 E CA 1.530 57.855 56.400 -0.125 0.000 0.801 110 E CB -0.226 29.497 29.700 0.040 0.000 0.750 110 E HN 0.571 nan 8.360 nan 0.000 0.452 111 I N 1.507 122.057 120.570 -0.034 0.000 2.163 111 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 111 I C 2.609 178.719 176.117 -0.011 0.000 1.085 111 I CA 1.250 62.544 61.300 -0.010 0.000 1.347 111 I CB -0.306 37.648 38.000 -0.077 0.000 1.044 111 I HN 0.067 nan 8.210 nan 0.000 0.408 112 A N -0.386 122.396 122.820 -0.064 0.000 1.930 112 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 112 A C 2.458 179.942 177.584 -0.166 0.000 1.175 112 A CA 2.045 54.025 52.037 -0.095 0.000 0.627 112 A CB -0.615 18.319 19.000 -0.111 0.000 0.815 112 A HN 0.388 nan 8.150 nan 0.000 0.443 113 S N -1.332 114.228 115.700 -0.233 0.000 2.355 113 S HA -0.123 4.346 4.470 -0.001 0.000 0.222 113 S C 1.781 176.168 174.600 -0.355 0.000 1.031 113 S CA 1.446 59.415 58.200 -0.385 0.000 0.993 113 S CB -0.542 62.365 63.200 -0.488 0.000 0.859 113 S HN 0.664 nan 8.310 nan 0.000 0.453 114 Y N 1.637 121.869 120.300 -0.113 0.000 2.421 114 Y HA 0.070 4.620 4.550 -0.001 0.000 0.292 114 Y C 2.450 178.329 175.900 -0.035 0.000 1.136 114 Y CA 0.585 58.653 58.100 -0.054 0.000 1.255 114 Y CB -0.170 38.270 38.460 -0.033 0.000 0.991 114 Y HN 0.107 nan 8.280 nan 0.000 0.552 115 R N -0.587 119.948 120.500 0.059 0.000 2.090 115 R HA -0.088 4.251 4.340 -0.001 0.000 0.228 115 R C 2.429 178.736 176.300 0.011 0.000 1.110 115 R CA 0.917 57.037 56.100 0.033 0.000 0.973 115 R CB -0.365 29.939 30.300 0.007 0.000 0.869 115 R HN 0.317 nan 8.270 nan 0.000 0.440 116 A N 1.140 123.904 122.820 -0.094 0.000 1.873 116 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 116 A C 2.136 179.812 177.584 0.153 0.000 1.186 116 A CA 1.003 52.964 52.037 -0.126 0.000 0.616 116 A CB -0.546 18.055 19.000 -0.665 0.000 0.823 116 A HN 0.183 nan 8.150 nan 0.000 0.442 117 L N -0.504 120.779 121.223 0.100 0.000 2.042 117 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 117 L C 2.585 179.597 176.870 0.237 0.000 1.076 117 L CA 1.215 56.226 54.840 0.285 0.000 0.749 117 L CB -0.394 41.769 42.059 0.173 0.000 0.893 117 L HN 0.265 nan 8.230 nan 0.000 0.432 118 V N -0.819 119.201 119.914 0.177 0.000 2.255 118 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 118 V C 2.386 178.553 176.094 0.121 0.000 1.051 118 V CA 1.820 64.201 62.300 0.136 0.000 1.018 118 V CB -0.315 31.572 31.823 0.107 0.000 0.641 118 V HN 0.232 nan 8.190 nan 0.000 0.445 119 V N 0.507 120.499 119.914 0.130 0.000 2.282 119 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 119 V C 2.723 178.881 176.094 0.108 0.000 1.057 119 V CA 2.196 64.563 62.300 0.112 0.000 1.032 119 V CB -1.468 30.429 31.823 0.124 0.000 0.645 119 V HN 0.568 nan 8.190 nan 0.000 0.447 120 A N 0.106 123.025 122.820 0.165 0.000 1.908 120 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 120 A C 2.430 180.034 177.584 0.034 0.000 1.181 120 A CA 2.364 54.442 52.037 0.069 0.000 0.627 120 A CB -0.848 18.194 19.000 0.069 0.000 0.818 120 A HN 0.628 nan 8.150 nan 0.000 0.445 121 A N -0.262 122.604 122.820 0.078 0.000 1.898 121 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 121 A C 2.231 179.836 177.584 0.034 0.000 1.181 121 A CA 1.386 53.456 52.037 0.055 0.000 0.620 121 A CB -0.422 18.625 19.000 0.078 0.000 0.819 121 A HN 0.554 nan 8.150 nan 0.000 0.442 122 R N -0.421 120.103 120.500 0.041 0.000 2.148 122 R HA -0.031 4.308 4.340 -0.001 0.000 0.223 122 R C 2.215 178.524 176.300 0.015 0.000 1.088 122 R CA 1.111 57.228 56.100 0.028 0.000 0.985 122 R CB -0.437 29.884 30.300 0.034 0.000 0.880 122 R HN 0.529 nan 8.270 nan 0.000 0.451 123 S N 0.469 116.176 115.700 0.011 0.000 2.595 123 S HA -0.010 4.459 4.470 -0.001 0.000 0.235 123 S C 1.288 175.874 174.600 -0.023 0.000 0.974 123 S CA 0.893 59.088 58.200 -0.009 0.000 0.942 123 S CB 0.114 63.301 63.200 -0.023 0.000 0.766 123 S HN 0.392 nan 8.310 nan 0.000 0.536 124 A N -0.682 122.128 122.820 -0.016 0.000 2.609 124 A HA 0.624 4.943 4.320 -0.001 0.000 0.286 124 A C 1.339 178.917 177.584 -0.009 0.000 1.138 124 A CA 0.334 52.359 52.037 -0.020 0.000 0.960 124 A CB -0.534 18.450 19.000 -0.028 0.000 1.208 124 A HN 1.190 nan 8.150 nan 0.000 0.541 125 G N 0.219 109.018 108.800 -0.001 0.000 2.233 125 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.270 125 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.270 125 G C -0.049 174.854 174.900 0.005 0.000 1.011 125 G CA 0.572 45.674 45.100 0.003 0.000 0.762 125 G HN 0.512 nan 8.290 nan 0.000 0.511 126 E N 0.417 120.622 120.200 0.008 0.000 1.964 126 E HA 0.153 4.502 4.350 -0.001 0.000 0.264 126 E C 1.354 177.966 176.600 0.020 0.000 1.120 126 E CA -0.364 56.043 56.400 0.012 0.000 1.061 126 E CB 0.436 30.143 29.700 0.012 0.000 1.190 126 E HN 0.478 nan 8.360 nan 0.000 0.459 127 Q N 0.598 120.408 119.800 0.018 0.000 2.167 127 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 127 Q C 1.255 177.269 176.000 0.023 0.000 0.970 127 Q CA 1.122 56.937 55.803 0.021 0.000 0.855 127 Q CB 0.133 28.881 28.738 0.017 0.000 0.911 127 Q HN 0.400 nan 8.270 nan 0.000 0.438 128 E N 0.380 120.592 120.200 0.019 0.000 2.077 128 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 128 E C 2.139 178.756 176.600 0.027 0.000 0.989 128 E CA 0.969 57.380 56.400 0.019 0.000 0.800 128 E CB -0.197 29.512 29.700 0.015 0.000 0.746 128 E HN 0.042 nan 8.360 nan 0.000 0.452 129 V N 0.699 120.632 119.914 0.032 0.000 2.427 129 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 129 V C 2.145 178.276 176.094 0.061 0.000 1.051 129 V CA 1.654 63.983 62.300 0.047 0.000 1.048 129 V CB -0.669 31.181 31.823 0.046 0.000 0.666 129 V HN 0.365 nan 8.190 nan 0.000 0.456 130 A N -0.628 122.225 122.820 0.055 0.000 1.883 130 A HA -0.328 3.992 4.320 -0.001 0.000 0.217 130 A C 2.146 179.762 177.584 0.053 0.000 1.186 130 A CA 2.290 54.365 52.037 0.064 0.000 0.624 130 A CB -0.593 18.438 19.000 0.052 0.000 0.822 130 A HN 0.529 nan 8.150 nan 0.000 0.444 131 Q N -0.551 119.271 119.800 0.036 0.000 2.226 131 Q HA -0.087 4.252 4.340 -0.001 0.000 0.204 131 Q C 1.784 177.793 176.000 0.015 0.000 0.975 131 Q CA 1.174 56.991 55.803 0.022 0.000 0.866 131 Q CB -0.234 28.514 28.738 0.016 0.000 0.915 131 Q HN 0.631 nan 8.270 nan 0.000 0.440 132 I N -0.513 120.072 120.570 0.026 0.000 2.142 132 I HA -0.323 3.847 4.170 -0.001 0.000 0.240 132 I C 1.974 178.092 176.117 0.002 0.000 1.078 132 I CA 1.074 62.386 61.300 0.020 0.000 1.343 132 I CB -1.154 36.873 38.000 0.045 0.000 1.046 132 I HN 0.317 nan 8.210 nan 0.000 0.405 133 C N 0.197 119.531 119.300 0.057 0.000 2.437 133 C HA -0.100 4.359 4.460 -0.001 0.000 0.283 133 C C 2.670 177.648 174.990 -0.020 0.000 1.424 133 C CA 0.345 59.417 59.018 0.091 0.000 1.782 133 C CB -0.950 26.949 27.740 0.265 0.000 1.833 133 C HN 0.510 nan 8.230 nan 0.000 0.532 134 E N 1.598 121.794 120.200 -0.006 0.000 2.016 134 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 134 E C 1.542 178.104 176.600 -0.064 0.000 0.985 134 E CA 1.480 57.870 56.400 -0.015 0.000 0.802 134 E CB -0.091 29.611 29.700 0.003 0.000 0.762 134 E HN 0.450 nan 8.360 nan 0.000 0.448 135 D N 0.124 120.482 120.400 -0.069 0.000 2.178 135 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 135 D C 1.946 178.172 176.300 -0.124 0.000 0.980 135 D CA 0.942 54.898 54.000 -0.072 0.000 0.842 135 D CB -0.085 40.683 40.800 -0.053 0.000 0.948 135 D HN 0.343 nan 8.370 nan 0.000 0.472 136 I N 0.125 120.557 120.570 -0.230 0.000 2.193 136 I HA -0.198 3.972 4.170 -0.001 0.000 0.240 136 I C 2.351 178.250 176.117 -0.363 0.000 1.084 136 I CA 0.254 61.323 61.300 -0.384 0.000 1.365 136 I CB -0.282 37.269 38.000 -0.749 0.000 1.064 136 I HN -0.013 nan 8.210 nan 0.000 0.410 137 L N 0.939 121.951 121.223 -0.352 0.000 2.011 137 L HA -0.330 4.009 4.340 -0.001 0.000 0.225 137 L C 2.600 179.423 176.870 -0.079 0.000 1.084 137 L CA 2.066 56.834 54.840 -0.121 0.000 0.791 137 L CB -0.901 41.144 42.059 -0.024 0.000 0.898 137 L HN 0.263 nan 8.230 nan 0.000 0.440 138 Q N -0.506 119.251 119.800 -0.071 0.000 2.077 138 Q HA -0.266 4.073 4.340 -0.001 0.000 0.206 138 Q C 2.283 178.260 176.000 -0.038 0.000 0.989 138 Q CA 2.405 58.183 55.803 -0.041 0.000 0.853 138 Q CB -0.357 28.361 28.738 -0.033 0.000 0.907 138 Q HN 0.741 nan 8.270 nan 0.000 0.418 139 Q N -0.252 119.518 119.800 -0.051 0.000 2.167 139 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 139 Q C 1.910 177.910 176.000 -0.000 0.000 0.970 139 Q CA 0.839 56.632 55.803 -0.017 0.000 0.855 139 Q CB 0.097 28.829 28.738 -0.010 0.000 0.911 139 Q HN 0.241 nan 8.270 nan 0.000 0.438 140 E N 0.693 120.883 120.200 -0.017 0.000 2.046 140 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 140 E C 2.067 178.622 176.600 -0.075 0.000 0.982 140 E CA 0.620 57.018 56.400 -0.004 0.000 0.800 140 E CB -0.138 29.575 29.700 0.021 0.000 0.756 140 E HN 0.303 nan 8.360 nan 0.000 0.449 141 I N 1.399 121.926 120.570 -0.071 0.000 2.145 141 I HA -0.242 3.928 4.170 -0.001 0.000 0.244 141 I C 1.603 177.700 176.117 -0.034 0.000 1.075 141 I CA 0.940 62.197 61.300 -0.072 0.000 1.332 141 I CB -0.902 37.079 38.000 -0.031 0.000 1.033 141 I HN 0.220 nan 8.210 nan 0.000 0.410 145 E N -0.501 119.820 120.200 0.201 0.000 2.028 145 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 145 E C 1.596 178.338 176.600 0.237 0.000 0.984 145 E CA 1.679 58.205 56.400 0.209 0.000 0.800 145 E CB -0.226 29.556 29.700 0.136 0.000 0.758 145 E HN 0.642 nan 8.360 nan 0.000 0.448 146 W N 1.002 122.350 121.300 0.080 0.000 2.304 146 W HA -0.277 4.382 4.660 -0.001 0.000 0.315 146 W C 1.737 178.371 176.519 0.191 0.000 1.233 146 W CA 1.745 59.168 57.345 0.130 0.000 1.261 146 W CB -0.232 29.244 29.460 0.027 0.000 1.150 146 W HN 0.111 nan 8.180 nan 0.000 0.494 147 L N -0.349 121.228 121.223 0.590 0.000 1.970 147 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 147 L C 2.409 179.392 176.870 0.188 0.000 1.071 147 L CA 1.606 56.714 54.840 0.447 0.000 0.751 147 L CB -1.201 41.085 42.059 0.377 0.000 0.889 147 L HN 0.059 nan 8.230 nan 0.000 0.432 148 I N 0.186 120.824 120.570 0.114 0.000 2.286 148 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 148 I C 2.136 178.180 176.117 -0.122 0.000 1.115 148 I CA 1.595 62.810 61.300 -0.141 0.000 1.392 148 I CB -0.304 37.620 38.000 -0.126 0.000 1.065 148 I HN 0.219 nan 8.210 nan 0.000 0.418 149 E N -1.160 118.980 120.200 -0.101 0.000 2.516 149 E HA -0.161 4.188 4.350 -0.001 0.000 0.199 149 E C 0.967 177.270 176.600 -0.494 0.000 1.069 149 E CA 0.498 56.738 56.400 -0.267 0.000 0.876 149 E CB -0.062 29.457 29.700 -0.301 0.000 0.843 149 E HN 0.659 nan 8.360 nan 0.000 0.530 150 H N -1.479 117.391 119.070 -0.332 0.000 3.205 150 H HA 0.089 4.645 4.556 -0.001 0.000 0.252 150 H C 1.635 176.833 175.328 -0.216 0.000 1.015 150 H CA -0.061 55.783 56.048 -0.341 0.000 1.192 150 H CB 0.367 29.830 29.762 -0.498 0.000 1.474 150 H HN -0.022 nan 8.280 nan 0.000 0.484 151 Q N 1.385 121.138 119.800 -0.078 0.000 2.118 151 Q HA -0.316 4.023 4.340 -0.001 0.000 0.211 151 Q C 1.914 177.855 176.000 -0.098 0.000 0.998 151 Q CA 2.301 58.041 55.803 -0.105 0.000 0.872 151 Q CB 0.080 28.725 28.738 -0.155 0.000 0.925 151 Q HN 0.605 nan 8.270 nan 0.000 0.414 152 E N -0.721 119.420 120.200 -0.099 0.000 2.038 152 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 152 E C 1.878 178.455 176.600 -0.038 0.000 1.000 152 E CA 1.128 57.488 56.400 -0.068 0.000 0.803 152 E CB -0.221 29.433 29.700 -0.077 0.000 0.750 152 E HN 0.475 nan 8.360 nan 0.000 0.448 153 A N 0.760 123.549 122.820 -0.052 0.000 1.978 153 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 153 A C 2.119 179.726 177.584 0.039 0.000 1.170 153 A CA 1.492 53.525 52.037 -0.006 0.000 0.636 153 A CB -0.594 18.396 19.000 -0.018 0.000 0.810 153 A HN 0.345 nan 8.150 nan 0.000 0.448 154 I N -1.082 119.463 120.570 -0.042 0.000 2.277 154 I HA -0.148 4.022 4.170 -0.001 0.000 0.243 154 I C 2.324 178.466 176.117 0.043 0.000 1.094 154 I CA 0.755 61.966 61.300 -0.150 0.000 1.393 154 I CB -0.327 37.407 38.000 -0.444 0.000 1.078 154 I HN 0.129 nan 8.210 nan 0.000 0.417 155 V N 0.631 120.557 119.914 0.021 0.000 2.287 155 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 155 V C 2.463 178.698 176.094 0.235 0.000 1.053 155 V CA 1.686 64.052 62.300 0.111 0.000 1.027 155 V CB -0.420 31.420 31.823 0.028 0.000 0.646 155 V HN 0.223 nan 8.190 nan 0.000 0.447 156 V N 0.266 120.263 119.914 0.138 0.000 2.220 156 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 156 V C 2.734 178.914 176.094 0.142 0.000 1.049 156 V CA 2.192 64.561 62.300 0.116 0.000 1.003 156 V CB -1.305 30.556 31.823 0.063 0.000 0.634 156 V HN 0.568 nan 8.190 nan 0.000 0.444 157 A N -0.445 122.482 122.820 0.179 0.000 1.986 157 A HA -0.294 4.026 4.320 -0.001 0.000 0.220 157 A C 2.092 179.808 177.584 0.220 0.000 1.171 157 A CA 2.393 54.548 52.037 0.197 0.000 0.640 157 A CB -0.776 18.410 19.000 0.311 0.000 0.811 157 A HN 0.648 nan 8.150 nan 0.000 0.451 158 F N 0.465 120.515 119.950 0.166 0.000 2.098 158 F HA -0.057 4.470 4.527 -0.000 0.000 0.294 158 F C 1.748 177.596 175.800 0.079 0.000 1.107 158 F CA 1.722 59.814 58.000 0.153 0.000 1.234 158 F CB -0.415 38.675 39.000 0.149 0.000 1.002 158 F HN 0.114 nan 8.300 nan 0.000 0.472 159 L N 0.363 121.459 121.223 -0.212 0.000 2.191 159 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 159 L C 2.248 178.979 176.870 -0.231 0.000 1.103 159 L CA 1.436 56.073 54.840 -0.339 0.000 0.769 159 L CB -0.811 41.233 42.059 -0.026 0.000 0.908 159 L HN 0.253 nan 8.230 nan 0.000 0.438 160 E N -0.163 119.962 120.200 -0.125 0.000 2.112 160 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 160 E C 2.277 178.804 176.600 -0.121 0.000 0.979 160 E CA 0.485 56.830 56.400 -0.092 0.000 0.814 160 E CB 0.010 29.685 29.700 -0.042 0.000 0.762 160 E HN 0.334 nan 8.360 nan 0.000 0.460 161 R N 1.296 121.707 120.500 -0.148 0.000 2.075 161 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 161 R C 2.410 178.613 176.300 -0.162 0.000 1.126 161 R CA 1.536 57.542 56.100 -0.156 0.000 0.963 161 R CB -0.040 30.158 30.300 -0.171 0.000 0.858 161 R HN 0.179 nan 8.270 nan 0.000 0.435 162 E N 0.339 120.391 120.200 -0.247 0.000 2.160 162 E HA -0.282 4.068 4.350 -0.001 0.000 0.195 162 E C 1.454 177.964 176.600 -0.150 0.000 0.991 162 E CA 1.285 57.549 56.400 -0.227 0.000 0.810 162 E CB -0.055 29.416 29.700 -0.381 0.000 0.742 162 E HN 0.390 nan 8.360 nan 0.000 0.466 163 Q N 0.322 120.035 119.800 -0.144 0.000 2.373 163 Q HA 0.088 4.428 4.340 -0.001 0.000 0.206 163 Q C 0.212 176.168 176.000 -0.072 0.000 0.942 163 Q CA -0.256 55.490 55.803 -0.096 0.000 0.953 163 Q CB 0.290 28.976 28.738 -0.087 0.000 1.022 163 Q HN 0.265 nan 8.270 nan 0.000 0.502 164 L N 0.000 121.178 121.223 -0.075 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 164 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502