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 1wbi_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGEW DNDLGSIMTI GAVNDNGEFD GTYITAVADN PGNITLSPLL DATA SEQUENCE GIQHKRASQP TFGFTVHWNF SESTSVFVGQ cFVDRSGKEV LKTKWLQRLA DATA SEQUENCE VDDISDDWIA TRVGNNDFTR Q 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 R N 1.635 122.134 120.500 -0.001 0.000 2.590 2 R HA 0.221 4.561 4.340 0.001 0.000 0.274 2 R C 0.006 176.313 176.300 0.012 0.000 1.061 2 R CA -0.352 55.752 56.100 0.007 0.000 1.081 2 R CB 0.536 30.844 30.300 0.013 0.000 0.984 2 R HN 0.597 nan 8.270 nan 0.000 0.448 3 K N 1.143 121.556 120.400 0.021 0.000 2.469 3 K HA -0.088 4.232 4.320 0.001 0.000 0.274 3 K C 0.627 177.256 176.600 0.048 0.000 0.983 3 K CA 0.317 56.627 56.287 0.038 0.000 0.974 3 K CB 0.291 32.819 32.500 0.047 0.000 0.913 3 K HN 0.866 nan 8.250 nan 0.000 0.493 4 c N 0.932 119.580 118.600 0.079 0.000 4.392 4 c HA -0.161 4.410 4.570 0.001 0.000 0.280 4 c C 0.921 175.021 174.090 0.017 0.000 1.381 4 c CA 0.867 57.237 56.329 0.068 0.000 1.871 4 c CB -2.479 40.056 42.510 0.041 0.000 1.323 4 c HN 0.810 nan 8.230 nan 0.000 0.772 5 S N -0.272 115.440 115.700 0.020 0.000 2.481 5 S HA 0.471 4.942 4.470 0.001 0.000 0.276 5 S C 0.966 175.556 174.600 -0.017 0.000 1.247 5 S CA -0.519 57.670 58.200 -0.018 0.000 1.053 5 S CB 0.334 63.525 63.200 -0.014 0.000 0.925 5 S HN 0.469 nan 8.310 nan 0.000 0.491 6 L N 4.044 125.168 121.223 -0.165 0.000 2.551 6 L HA 0.010 4.350 4.340 0.001 0.000 0.228 6 L C 1.237 178.081 176.870 -0.042 0.000 1.153 6 L CA 0.202 54.910 54.840 -0.220 0.000 0.851 6 L CB -0.942 40.624 42.059 -0.823 0.000 0.959 6 L HN 0.567 nan 8.230 nan 0.000 0.451 7 T N 0.971 115.467 114.554 -0.097 0.000 2.905 7 T HA 0.356 4.707 4.350 0.001 0.000 0.299 7 T C 0.658 175.334 174.700 -0.040 0.000 1.024 7 T CA 0.873 62.929 62.100 -0.072 0.000 1.151 7 T CB 0.715 69.545 68.868 -0.062 0.000 0.987 7 T HN 0.641 nan 8.240 nan 0.000 0.535 8 G N 3.087 111.850 108.800 -0.063 0.000 2.280 8 G HA2 0.168 4.128 3.960 0.001 0.000 0.277 8 G HA3 0.168 4.128 3.960 0.001 0.000 0.277 8 G C -1.886 172.908 174.900 -0.177 0.000 1.288 8 G CA -0.987 44.012 45.100 -0.167 0.000 1.075 8 G HN 0.594 nan 8.290 nan 0.000 0.480 9 E N -0.645 119.337 120.200 -0.362 0.000 2.187 9 E HA 0.701 5.052 4.350 0.001 0.000 0.268 9 E C -1.241 175.103 176.600 -0.427 0.000 0.896 9 E CA -0.212 56.039 56.400 -0.248 0.000 0.766 9 E CB 1.473 31.070 29.700 -0.171 0.000 1.142 9 E HN 0.550 nan 8.360 nan 0.000 0.408 10 W N 1.527 122.787 121.300 -0.067 0.000 2.936 10 W HA 0.424 5.085 4.660 0.001 0.000 0.338 10 W C -0.864 175.703 176.519 0.080 0.000 1.121 10 W CA -0.684 56.674 57.345 0.023 0.000 1.209 10 W CB 1.496 30.977 29.460 0.034 0.000 1.420 10 W HN 0.419 nan 8.180 nan 0.000 0.516 11 D N 0.271 120.884 120.400 0.355 0.000 2.477 11 D HA 0.540 5.181 4.640 0.001 0.000 0.234 11 D C -0.539 175.835 176.300 0.125 0.000 1.048 11 D CA -0.805 53.316 54.000 0.202 0.000 0.959 11 D CB 1.105 41.950 40.800 0.075 0.000 1.408 11 D HN 0.283 nan 8.370 nan 0.000 0.496 12 N N -1.361 117.266 118.700 -0.123 0.000 2.619 12 N HA 0.196 4.936 4.740 0.001 0.000 0.294 12 N C 0.375 175.810 175.510 -0.126 0.000 1.279 12 N CA -0.690 52.157 53.050 -0.337 0.000 0.867 12 N CB 0.538 38.429 38.487 -0.993 0.000 1.329 12 N HN 0.467 nan 8.380 nan 0.000 0.557 13 D N -0.472 119.871 120.400 -0.095 0.000 2.309 13 D HA -0.134 4.507 4.640 0.001 0.000 0.212 13 D C 1.166 177.472 176.300 0.010 0.000 0.968 13 D CA 0.830 54.824 54.000 -0.011 0.000 0.882 13 D CB -0.035 40.777 40.800 0.019 0.000 0.918 13 D HN 0.473 nan 8.370 nan 0.000 0.503 14 L N -0.452 120.777 121.223 0.010 0.000 2.509 14 L HA 0.212 4.552 4.340 0.001 0.000 0.222 14 L C 1.810 178.694 176.870 0.023 0.000 1.123 14 L CA 0.601 55.462 54.840 0.036 0.000 0.856 14 L CB -0.033 42.069 42.059 0.072 0.000 0.985 14 L HN 0.286 nan 8.230 nan 0.000 0.456 15 G N -0.597 108.206 108.800 0.004 0.000 2.175 15 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 15 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 15 G C 0.300 175.201 174.900 0.003 0.000 0.982 15 G CA 0.161 45.263 45.100 0.004 0.000 0.641 15 G HN 0.278 nan 8.290 nan 0.000 0.527 16 S N -0.062 115.641 115.700 0.004 0.000 2.585 16 S HA 0.629 5.100 4.470 0.001 0.000 0.273 16 S C 0.457 175.002 174.600 -0.092 0.000 1.339 16 S CA 0.187 58.378 58.200 -0.014 0.000 1.028 16 S CB 1.124 64.376 63.200 0.086 0.000 0.906 16 S HN 0.414 nan 8.310 nan 0.000 0.528 17 I N 2.441 122.912 120.570 -0.165 0.000 2.465 17 I HA 0.472 4.642 4.170 0.001 0.000 0.291 17 I C -0.343 175.604 176.117 -0.284 0.000 1.014 17 I CA -0.326 60.895 61.300 -0.131 0.000 1.093 17 I CB 1.726 39.691 38.000 -0.057 0.000 1.267 17 I HN 0.497 nan 8.210 nan 0.000 0.431 18 M N 5.324 124.824 119.600 -0.165 0.000 2.395 18 M HA 0.559 5.039 4.480 0.001 0.000 0.307 18 M C -1.557 174.722 176.300 -0.035 0.000 1.091 18 M CA -0.039 55.140 55.300 -0.202 0.000 0.919 18 M CB 2.257 34.689 32.600 -0.281 0.000 1.662 18 M HN 0.508 nan 8.290 nan 0.000 0.440 19 T N 5.500 120.022 114.554 -0.054 0.000 2.824 19 T HA 0.640 4.990 4.350 0.001 0.000 0.282 19 T C -0.667 173.998 174.700 -0.058 0.000 0.993 19 T CA -0.480 61.605 62.100 -0.027 0.000 0.967 19 T CB 1.180 70.030 68.868 -0.029 0.000 0.960 19 T HN 0.587 nan 8.240 nan 0.000 0.441 20 I N 2.015 122.551 120.570 -0.057 0.000 2.509 20 I HA 0.539 4.710 4.170 0.001 0.000 0.293 20 I C 1.036 177.112 176.117 -0.068 0.000 1.020 20 I CA -0.811 60.417 61.300 -0.120 0.000 1.088 20 I CB 1.945 39.755 38.000 -0.317 0.000 1.267 20 I HN 0.747 nan 8.210 nan 0.000 0.430 21 G N 3.437 112.225 108.800 -0.021 0.000 2.508 21 G HA2 0.559 4.519 3.960 0.001 0.000 0.278 21 G HA3 0.559 4.519 3.960 0.001 0.000 0.278 21 G C -0.136 174.763 174.900 -0.001 0.000 1.389 21 G CA -0.452 44.646 45.100 -0.002 0.000 1.050 21 G HN 0.753 nan 8.290 nan 0.000 0.522 22 A N -1.360 121.466 122.820 0.011 0.000 2.511 22 A HA 0.444 4.765 4.320 0.001 0.000 0.242 22 A C 0.113 177.727 177.584 0.050 0.000 1.069 22 A CA -0.123 51.922 52.037 0.013 0.000 0.763 22 A CB 0.258 19.263 19.000 0.009 0.000 1.001 22 A HN 0.729 nan 8.150 nan 0.000 0.498 23 V N 4.698 124.638 119.914 0.043 0.000 2.406 23 V HA 0.171 4.292 4.120 0.001 0.000 0.272 23 V C 0.557 176.688 176.094 0.061 0.000 1.043 23 V CA -0.660 61.694 62.300 0.090 0.000 0.915 23 V CB 0.549 32.412 31.823 0.065 0.000 0.988 23 V HN 1.093 nan 8.190 nan 0.000 0.466 24 N N 3.499 122.236 118.700 0.061 0.000 2.322 24 N HA 0.079 4.819 4.740 0.001 0.000 0.270 24 N C 0.586 176.113 175.510 0.028 0.000 1.286 24 N CA -0.423 52.646 53.050 0.033 0.000 0.948 24 N CB 0.319 38.818 38.487 0.020 0.000 1.164 24 N HN 0.431 nan 8.380 nan 0.000 0.551 25 D N -1.229 119.181 120.400 0.017 0.000 2.263 25 D HA -0.084 4.556 4.640 0.001 0.000 0.208 25 D C 0.304 176.612 176.300 0.013 0.000 0.971 25 D CA 0.971 54.980 54.000 0.015 0.000 0.867 25 D CB -0.235 40.571 40.800 0.010 0.000 0.929 25 D HN 0.479 nan 8.370 nan 0.000 0.492 26 N N -0.523 118.181 118.700 0.007 0.000 2.270 26 N HA 0.110 4.851 4.740 0.001 0.000 0.198 26 N C 1.223 176.729 175.510 -0.007 0.000 1.117 26 N CA 0.667 53.714 53.050 -0.006 0.000 0.845 26 N CB 1.165 39.641 38.487 -0.018 0.000 0.980 26 N HN 0.201 nan 8.380 nan 0.000 0.486 27 G N 0.749 109.565 108.800 0.027 0.000 2.176 27 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 27 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 27 G C -0.156 174.809 174.900 0.108 0.000 0.979 27 G CA -0.184 44.958 45.100 0.069 0.000 0.641 27 G HN 0.406 nan 8.290 nan 0.000 0.530 28 E N -0.250 119.970 120.200 0.033 0.000 2.354 28 E HA 0.578 4.929 4.350 0.001 0.000 0.269 28 E C 0.072 176.708 176.600 0.060 0.000 1.036 28 E CA 0.046 56.416 56.400 -0.050 0.000 0.876 28 E CB 0.521 30.176 29.700 -0.074 0.000 1.009 28 E HN 0.651 nan 8.360 nan 0.000 0.416 29 F N -0.515 119.416 119.950 -0.030 0.000 2.645 29 F HA 0.474 5.001 4.527 0.001 0.000 0.310 29 F C -1.064 174.703 175.800 -0.055 0.000 1.102 29 F CA -1.391 56.580 58.000 -0.049 0.000 0.952 29 F CB 1.130 40.087 39.000 -0.073 0.000 1.326 29 F HN 0.314 nan 8.300 nan 0.000 0.456 30 D N 0.016 120.512 120.400 0.160 0.000 2.525 30 D HA 0.882 5.523 4.640 0.001 0.000 0.249 30 D C -0.135 176.240 176.300 0.125 0.000 1.072 30 D CA -0.724 53.325 54.000 0.082 0.000 1.067 30 D CB 1.527 42.332 40.800 0.009 0.000 1.282 30 D HN 1.142 nan 8.370 nan 0.000 0.587 31 G N -1.756 107.069 108.800 0.042 0.000 2.325 31 G HA2 0.536 4.497 3.960 0.001 0.000 0.295 31 G HA3 0.536 4.497 3.960 0.001 0.000 0.295 31 G C -1.343 173.556 174.900 -0.001 0.000 1.274 31 G CA -0.224 44.879 45.100 0.004 0.000 0.857 31 G HN 1.076 nan 8.290 nan 0.000 0.499 32 T N -2.754 111.800 114.554 0.001 0.000 2.906 32 T HA 0.733 5.083 4.350 0.001 0.000 0.295 32 T C -1.642 173.112 174.700 0.091 0.000 1.061 32 T CA -0.725 61.405 62.100 0.050 0.000 1.000 32 T CB 2.378 71.276 68.868 0.049 0.000 1.103 32 T HN 1.111 nan 8.240 nan 0.000 0.486 33 Y N 1.078 121.393 120.300 0.025 0.000 2.386 33 Y HA 0.637 5.187 4.550 0.001 0.000 0.334 33 Y C -1.258 174.772 175.900 0.216 0.000 1.002 33 Y CA -1.242 56.912 58.100 0.089 0.000 1.068 33 Y CB 1.467 39.949 38.460 0.036 0.000 1.203 33 Y HN 0.742 nan 8.280 nan 0.000 0.443 34 I N 5.570 126.237 120.570 0.162 0.000 2.371 34 I HA 0.181 4.351 4.170 0.001 0.000 0.282 34 I C 0.170 176.442 176.117 0.258 0.000 1.031 34 I CA -0.442 60.996 61.300 0.229 0.000 1.180 34 I CB 1.433 39.484 38.000 0.084 0.000 1.336 34 I HN 0.552 nan 8.210 nan 0.000 0.467 35 T N 4.059 118.918 114.554 0.508 0.000 2.907 35 T HA 0.330 4.681 4.350 0.001 0.000 0.298 35 T C 1.168 175.961 174.700 0.156 0.000 1.017 35 T CA -0.088 62.265 62.100 0.422 0.000 1.118 35 T CB 1.282 70.372 68.868 0.369 0.000 0.948 35 T HN 0.692 nan 8.240 nan 0.000 0.531 36 A N 4.108 126.995 122.820 0.110 0.000 2.123 36 A HA 0.392 4.712 4.320 0.001 0.000 0.214 36 A C 0.851 178.439 177.584 0.006 0.000 1.152 36 A CA 0.923 52.984 52.037 0.040 0.000 0.728 36 A CB -0.305 18.717 19.000 0.036 0.000 0.814 36 A HN 1.055 nan 8.150 nan 0.000 0.464 37 V N -5.669 114.246 119.914 0.002 0.000 3.078 37 V HA 0.968 5.088 4.120 0.001 0.000 0.311 37 V C -0.545 175.495 176.094 -0.090 0.000 1.138 37 V CA -0.529 61.749 62.300 -0.037 0.000 1.007 37 V CB 1.173 32.987 31.823 -0.015 0.000 1.045 37 V HN 1.179 nan 8.190 nan 0.000 0.432 38 A N 0.754 123.519 122.820 -0.092 0.000 2.566 38 A HA 0.591 4.912 4.320 0.001 0.000 0.290 38 A C 0.138 177.681 177.584 -0.069 0.000 1.071 38 A CA 0.097 52.071 52.037 -0.106 0.000 0.658 38 A CB 0.962 19.944 19.000 -0.030 0.000 1.285 38 A HN 0.793 nan 8.150 nan 0.000 0.427 39 D N 0.420 120.780 120.400 -0.066 0.000 2.123 39 D HA -0.099 4.541 4.640 0.001 0.000 0.196 39 D C -0.226 176.062 176.300 -0.020 0.000 0.992 39 D CA 1.433 55.408 54.000 -0.041 0.000 0.833 39 D CB 0.142 40.914 40.800 -0.047 0.000 0.954 39 D HN 0.429 nan 8.370 nan 0.000 0.455 40 N N 0.395 119.096 118.700 0.001 0.000 2.746 40 N HA 0.133 4.873 4.740 0.001 0.000 0.250 40 N C -1.985 173.493 175.510 -0.053 0.000 1.146 40 N CA -1.068 51.978 53.050 -0.007 0.000 0.828 40 N CB 2.140 40.641 38.487 0.024 0.000 1.158 40 N HN 0.012 nan 8.380 nan 0.000 0.519 41 P HA -0.067 nan 4.420 nan 0.000 0.220 41 P C 1.399 178.611 177.300 -0.148 0.000 1.148 41 P CA 0.860 63.888 63.100 -0.121 0.000 0.803 41 P CB 0.335 31.988 31.700 -0.079 0.000 0.782 42 G N -0.070 108.670 108.800 -0.100 0.000 2.509 42 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 42 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 42 G C 1.285 176.114 174.900 -0.119 0.000 1.124 42 G CA 0.429 45.474 45.100 -0.090 0.000 0.776 42 G HN 0.286 nan 8.290 nan 0.000 0.547 43 N N -0.214 118.395 118.700 -0.153 0.000 2.412 43 N HA 0.172 4.913 4.740 0.001 0.000 0.184 43 N C 0.527 175.750 175.510 -0.477 0.000 1.101 43 N CA -0.219 52.732 53.050 -0.165 0.000 0.881 43 N CB 0.244 38.732 38.487 0.002 0.000 0.969 43 N HN 0.274 nan 8.380 nan 0.000 0.459 44 I N 1.395 121.533 120.570 -0.719 0.000 2.752 44 I HA -0.058 4.113 4.170 0.001 0.000 0.289 44 I C 0.587 176.374 176.117 -0.550 0.000 1.197 44 I CA 0.396 60.986 61.300 -1.182 0.000 1.432 44 I CB 0.169 37.776 38.000 -0.655 0.000 1.359 44 I HN 0.158 nan 8.210 nan 0.000 0.571 45 T N 4.104 118.431 114.554 -0.378 0.000 2.883 45 T HA 0.448 4.798 4.350 0.001 0.000 0.296 45 T C -0.395 174.458 174.700 0.255 0.000 1.117 45 T CA -1.013 61.112 62.100 0.042 0.000 1.006 45 T CB 1.465 70.418 68.868 0.141 0.000 1.191 45 T HN 0.480 nan 8.240 nan 0.000 0.508 46 L N 1.729 123.075 121.223 0.204 0.000 2.525 46 L HA 0.430 4.770 4.340 0.001 0.000 0.278 46 L C -0.468 176.579 176.870 0.294 0.000 1.218 46 L CA 0.425 55.405 54.840 0.234 0.000 0.878 46 L CB 0.412 42.556 42.059 0.141 0.000 1.127 46 L HN 0.870 nan 8.230 nan 0.000 0.492 47 S N 5.513 121.402 115.700 0.315 0.000 2.548 47 S HA 0.596 5.066 4.470 0.001 0.000 0.286 47 S C -2.632 172.036 174.600 0.113 0.000 1.098 47 S CA -0.934 57.412 58.200 0.243 0.000 0.930 47 S CB 2.175 65.548 63.200 0.289 0.000 1.070 47 S HN 0.553 nan 8.310 nan 0.000 0.480 48 P HA 0.517 nan 4.420 nan 0.000 0.281 48 P C -1.350 175.924 177.300 -0.044 0.000 1.249 48 P CA -0.650 62.455 63.100 0.008 0.000 0.810 48 P CB 0.663 32.353 31.700 -0.016 0.000 1.008 49 L N 1.028 122.231 121.223 -0.033 0.000 2.350 49 L HA 0.903 5.244 4.340 0.001 0.000 0.260 49 L C -1.385 175.467 176.870 -0.030 0.000 1.015 49 L CA -1.115 53.709 54.840 -0.028 0.000 0.821 49 L CB 1.628 43.665 42.059 -0.038 0.000 1.370 49 L HN 0.187 nan 8.230 nan 0.000 0.416 50 L N 0.614 121.817 121.223 -0.034 0.000 2.482 50 L HA 1.026 5.366 4.340 0.001 0.000 0.263 50 L C -0.281 176.449 176.870 -0.233 0.000 0.957 50 L CA 0.551 55.305 54.840 -0.143 0.000 0.836 50 L CB 1.946 43.936 42.059 -0.116 0.000 1.324 50 L HN 1.116 nan 8.230 nan 0.000 0.406 51 G N 3.609 112.001 108.800 -0.681 0.000 2.548 51 G HA2 0.669 4.630 3.960 0.001 0.000 0.301 51 G HA3 0.669 4.630 3.960 0.001 0.000 0.301 51 G C -1.961 172.280 174.900 -1.097 0.000 1.349 51 G CA -0.541 44.086 45.100 -0.787 0.000 0.792 51 G HN 0.586 nan 8.290 nan 0.000 0.481 52 I N 0.277 120.548 120.570 -0.498 0.000 2.656 52 I HA 0.408 4.578 4.170 0.001 0.000 0.292 52 I C -0.469 175.792 176.117 0.240 0.000 1.144 52 I CA -0.849 60.367 61.300 -0.140 0.000 1.038 52 I CB 2.437 40.367 38.000 -0.117 0.000 1.244 52 I HN 0.766 nan 8.210 nan 0.000 0.420 53 Q N 3.160 123.165 119.800 0.342 0.000 2.351 53 Q HA 0.565 4.905 4.340 0.001 0.000 0.273 53 Q C -1.169 174.894 176.000 0.105 0.000 1.077 53 Q CA -0.965 55.029 55.803 0.319 0.000 0.843 53 Q CB 1.785 30.700 28.738 0.294 0.000 1.367 53 Q HN 0.527 nan 8.270 nan 0.000 0.449 54 H N 0.726 119.882 119.070 0.143 0.000 2.815 54 H HA 0.097 4.653 4.556 0.001 0.000 0.350 54 H C 0.421 175.791 175.328 0.070 0.000 1.080 54 H CA -0.001 56.097 56.048 0.085 0.000 1.433 54 H CB 1.050 30.849 29.762 0.061 0.000 1.432 54 H HN 0.533 nan 8.280 nan 0.000 0.592 55 K N 2.370 122.861 120.400 0.151 0.000 2.141 55 K HA 0.068 4.389 4.320 0.001 0.000 0.202 55 K C 1.745 178.393 176.600 0.080 0.000 1.045 55 K CA 0.825 57.167 56.287 0.093 0.000 0.971 55 K CB 0.227 32.764 32.500 0.063 0.000 0.795 55 K HN 0.541 nan 8.250 nan 0.000 0.459 56 R N 0.500 121.052 120.500 0.085 0.000 2.161 56 R HA 0.163 4.503 4.340 0.001 0.000 0.213 56 R C 0.809 177.136 176.300 0.046 0.000 1.055 56 R CA 0.185 56.319 56.100 0.057 0.000 0.996 56 R CB 0.051 30.382 30.300 0.053 0.000 0.901 56 R HN 0.004 nan 8.270 nan 0.000 0.456 57 A N 0.930 123.780 122.820 0.051 0.000 2.483 57 A HA 0.058 4.379 4.320 0.001 0.000 0.238 57 A C 1.293 178.890 177.584 0.021 0.000 1.070 57 A CA 0.223 52.273 52.037 0.022 0.000 0.770 57 A CB 0.455 19.451 19.000 -0.005 0.000 1.008 57 A HN 0.376 nan 8.150 nan 0.000 0.497 58 S N 1.060 116.768 115.700 0.013 0.000 2.402 58 S HA -0.101 4.370 4.470 0.001 0.000 0.229 58 S C 0.694 175.298 174.600 0.006 0.000 1.021 58 S CA 1.378 59.589 58.200 0.018 0.000 0.974 58 S CB -0.155 63.060 63.200 0.025 0.000 0.800 58 S HN 0.728 nan 8.310 nan 0.000 0.484 59 Q N 2.162 121.944 119.800 -0.029 0.000 2.965 59 Q HA 0.392 4.732 4.340 0.001 0.000 0.288 59 Q C -2.828 173.094 176.000 -0.129 0.000 0.974 59 Q CA -1.994 53.744 55.803 -0.109 0.000 0.849 59 Q CB 1.838 30.479 28.738 -0.161 0.000 1.280 59 Q HN 0.437 nan 8.270 nan 0.000 0.441 60 P HA 0.013 nan 4.420 nan 0.000 0.274 60 P C 0.050 177.405 177.300 0.092 0.000 1.231 60 P CA 0.003 63.129 63.100 0.044 0.000 0.790 60 P CB 1.092 32.872 31.700 0.133 0.000 0.951 61 T N -0.371 114.241 114.554 0.097 0.000 2.874 61 T HA 0.706 5.057 4.350 0.001 0.000 0.281 61 T C -0.163 174.741 174.700 0.341 0.000 0.994 61 T CA -0.355 61.813 62.100 0.114 0.000 1.015 61 T CB 0.262 69.132 68.868 0.003 0.000 1.028 61 T HN 0.483 nan 8.240 nan 0.000 0.523 62 F N -2.371 117.659 119.950 0.133 0.000 2.741 62 F HA 0.795 5.323 4.527 0.001 0.000 0.311 62 F C -0.612 175.279 175.800 0.152 0.000 1.149 62 F CA -1.072 57.031 58.000 0.171 0.000 0.930 62 F CB 1.035 40.151 39.000 0.193 0.000 1.312 62 F HN 0.981 nan 8.300 nan 0.000 0.450 63 G N 0.489 109.488 108.800 0.331 0.000 2.690 63 G HA2 0.763 4.724 3.960 0.001 0.000 0.293 63 G HA3 0.763 4.724 3.960 0.001 0.000 0.293 63 G C -2.228 172.895 174.900 0.372 0.000 1.399 63 G CA -0.819 44.387 45.100 0.177 0.000 0.890 63 G HN 1.376 nan 8.290 nan 0.000 0.485 64 F N -1.575 118.506 119.950 0.219 0.000 2.693 64 F HA 0.809 5.336 4.527 0.001 0.000 0.309 64 F C -0.687 175.178 175.800 0.109 0.000 1.129 64 F CA -1.238 56.831 58.000 0.114 0.000 0.948 64 F CB 1.440 40.560 39.000 0.199 0.000 1.315 64 F HN 0.452 nan 8.300 nan 0.000 0.447 65 T N 2.238 116.929 114.554 0.229 0.000 2.797 65 T HA 0.629 4.979 4.350 0.001 0.000 0.279 65 T C -0.897 173.853 174.700 0.084 0.000 0.991 65 T CA -0.627 61.532 62.100 0.098 0.000 0.979 65 T CB 1.661 70.537 68.868 0.014 0.000 0.943 65 T HN 0.577 nan 8.240 nan 0.000 0.444 66 V N 4.409 124.267 119.914 -0.092 0.000 2.370 66 V HA 0.257 4.377 4.120 0.001 0.000 0.283 66 V C 0.204 175.939 176.094 -0.598 0.000 1.023 66 V CA -0.930 61.099 62.300 -0.451 0.000 0.857 66 V CB 0.918 32.140 31.823 -1.002 0.000 0.985 66 V HN 0.845 nan 8.190 nan 0.000 0.443 67 H N 5.026 123.814 119.070 -0.471 0.000 2.761 67 H HA 0.173 4.730 4.556 0.001 0.000 0.284 67 H C -0.908 174.192 175.328 -0.380 0.000 1.105 67 H CA -0.746 55.094 56.048 -0.347 0.000 1.352 67 H CB 0.364 30.027 29.762 -0.165 0.000 1.423 67 H HN 0.677 nan 8.280 nan 0.000 0.464 68 W N 5.500 126.581 121.300 -0.365 0.000 2.308 68 W HA 0.051 4.711 4.660 0.001 0.000 0.324 68 W C 1.118 177.345 176.519 -0.486 0.000 1.387 68 W CA -0.718 56.344 57.345 -0.472 0.000 1.250 68 W CB 0.406 29.408 29.460 -0.764 0.000 1.257 68 W HN 0.593 nan 8.180 nan 0.000 0.554 69 N N 1.945 120.691 118.700 0.077 0.000 2.467 69 N HA -0.030 4.710 4.740 0.001 0.000 0.184 69 N C 0.782 176.399 175.510 0.178 0.000 1.106 69 N CA 0.614 53.773 53.050 0.182 0.000 0.892 69 N CB -0.138 38.527 38.487 0.297 0.000 0.969 69 N HN 0.489 nan 8.380 nan 0.000 0.454 70 F N -1.821 118.211 119.950 0.137 0.000 2.706 70 F HA 0.505 5.032 4.527 0.001 0.000 0.313 70 F C 0.491 176.314 175.800 0.037 0.000 1.096 70 F CA -0.795 57.252 58.000 0.078 0.000 1.219 70 F CB -0.183 38.859 39.000 0.071 0.000 1.051 70 F HN -0.150 nan 8.300 nan 0.000 0.568 71 S N -0.938 114.595 115.700 -0.278 0.000 2.671 71 S HA 0.396 4.866 4.470 0.001 0.000 0.277 71 S C 0.057 174.552 174.600 -0.176 0.000 1.165 71 S CA -0.696 57.390 58.200 -0.189 0.000 0.822 71 S CB 1.541 64.581 63.200 -0.267 0.000 1.150 71 S HN 0.036 nan 8.310 nan 0.000 0.479 72 E N 0.970 121.100 120.200 -0.116 0.000 2.476 72 E HA 0.270 4.621 4.350 0.001 0.000 0.191 72 E C -0.030 176.517 176.600 -0.088 0.000 1.064 72 E CA 0.084 56.426 56.400 -0.097 0.000 0.866 72 E CB 0.202 29.868 29.700 -0.057 0.000 0.952 72 E HN 0.522 nan 8.360 nan 0.000 0.492 73 S N 0.444 116.095 115.700 -0.081 0.000 2.617 73 S HA 0.378 4.849 4.470 0.001 0.000 0.269 73 S C 0.283 174.966 174.600 0.138 0.000 1.292 73 S CA -0.137 58.071 58.200 0.013 0.000 1.010 73 S CB 1.373 64.547 63.200 -0.043 0.000 0.944 73 S HN -0.034 nan 8.310 nan 0.000 0.536 74 T N 1.925 116.559 114.554 0.132 0.000 2.893 74 T HA 0.559 4.909 4.350 0.001 0.000 0.293 74 T C -0.738 174.039 174.700 0.129 0.000 1.027 74 T CA -0.596 61.538 62.100 0.057 0.000 0.988 74 T CB 1.632 70.487 68.868 -0.021 0.000 1.043 74 T HN 0.445 nan 8.240 nan 0.000 0.461 75 S N 1.375 117.122 115.700 0.078 0.000 2.566 75 S HA 0.824 5.295 4.470 0.001 0.000 0.298 75 S C -0.343 174.250 174.600 -0.012 0.000 1.083 75 S CA -0.844 57.407 58.200 0.086 0.000 0.978 75 S CB 1.679 65.004 63.200 0.208 0.000 1.073 75 S HN 0.764 nan 8.310 nan 0.000 0.491 76 V N -0.048 119.821 119.914 -0.075 0.000 2.769 76 V HA 0.822 4.942 4.120 0.001 0.000 0.312 76 V C -1.450 174.493 176.094 -0.252 0.000 1.061 76 V CA -0.825 61.424 62.300 -0.086 0.000 0.931 76 V CB 1.154 32.939 31.823 -0.063 0.000 1.010 76 V HN 0.754 nan 8.190 nan 0.000 0.433 77 F N 2.280 121.988 119.950 -0.402 0.000 2.540 77 F HA 0.837 5.364 4.527 0.001 0.000 0.317 77 F C -0.145 175.415 175.800 -0.400 0.000 1.104 77 F CA -0.891 56.868 58.000 -0.401 0.000 0.913 77 F CB 2.393 40.886 39.000 -0.844 0.000 1.170 77 F HN 0.594 nan 8.300 nan 0.000 0.450 78 V N 1.944 121.788 119.914 -0.116 0.000 2.925 78 V HA 0.987 5.107 4.120 0.001 0.000 0.311 78 V C -0.596 175.279 176.094 -0.364 0.000 1.104 78 V CA -0.007 62.128 62.300 -0.276 0.000 0.954 78 V CB 1.804 33.523 31.823 -0.172 0.000 1.022 78 V HN 0.973 nan 8.190 nan 0.000 0.427 79 G N 3.938 112.278 108.800 -0.767 0.000 2.427 79 G HA2 0.502 4.462 3.960 0.001 0.000 0.306 79 G HA3 0.502 4.462 3.960 0.001 0.000 0.306 79 G C -1.860 172.654 174.900 -0.643 0.000 1.280 79 G CA -0.325 44.424 45.100 -0.584 0.000 0.837 79 G HN 0.833 nan 8.290 nan 0.000 0.482 80 Q N -1.278 118.433 119.800 -0.148 0.000 2.359 80 Q HA 0.540 4.881 4.340 0.001 0.000 0.274 80 Q C -1.261 174.798 176.000 0.099 0.000 1.074 80 Q CA -0.746 55.016 55.803 -0.068 0.000 0.810 80 Q CB 2.573 31.126 28.738 -0.309 0.000 1.342 80 Q HN 0.817 nan 8.270 nan 0.000 0.427 81 c N 4.506 123.138 118.600 0.055 0.000 2.347 81 c HA 0.672 5.243 4.570 0.001 0.000 0.353 81 c C -1.041 172.923 174.090 -0.209 0.000 1.273 81 c CA -0.327 56.012 56.329 0.017 0.000 1.861 81 c CB -0.967 41.541 42.510 -0.004 0.000 2.420 81 c HN 0.713 nan 8.230 nan 0.000 0.542 82 F N 4.041 124.077 119.950 0.143 0.000 2.492 82 F HA 0.656 5.183 4.527 0.001 0.000 0.327 82 F C 0.230 176.098 175.800 0.114 0.000 1.079 82 F CA -0.512 57.557 58.000 0.114 0.000 0.967 82 F CB 1.788 40.851 39.000 0.105 0.000 1.169 82 F HN 0.399 nan 8.300 nan 0.000 0.472 83 V N 3.409 123.488 119.914 0.275 0.000 2.525 83 V HA 0.443 4.563 4.120 0.001 0.000 0.299 83 V C -1.082 175.107 176.094 0.158 0.000 1.034 83 V CA -0.543 61.867 62.300 0.184 0.000 0.863 83 V CB 1.272 33.171 31.823 0.126 0.000 0.999 83 V HN 0.833 nan 8.190 nan 0.000 0.423 84 D N 5.410 125.887 120.400 0.128 0.000 2.478 84 D HA 0.279 4.919 4.640 0.001 0.000 0.269 84 D C 0.995 177.337 176.300 0.070 0.000 1.232 84 D CA -0.334 53.722 54.000 0.093 0.000 1.059 84 D CB 0.727 41.572 40.800 0.075 0.000 1.104 84 D HN 0.453 nan 8.370 nan 0.000 0.566 85 R N -0.927 119.605 120.500 0.054 0.000 2.115 85 R HA -0.071 4.270 4.340 0.001 0.000 0.230 85 R C 2.019 178.341 176.300 0.036 0.000 1.111 85 R CA 1.398 57.523 56.100 0.042 0.000 0.976 85 R CB -0.283 30.037 30.300 0.034 0.000 0.870 85 R HN 0.639 nan 8.270 nan 0.000 0.445 86 S N -0.947 114.775 115.700 0.036 0.000 2.561 86 S HA 0.047 4.517 4.470 0.001 0.000 0.225 86 S C 1.356 175.975 174.600 0.031 0.000 0.977 86 S CA 0.644 58.862 58.200 0.029 0.000 0.926 86 S CB 0.493 63.709 63.200 0.027 0.000 0.769 86 S HN 0.504 nan 8.310 nan 0.000 0.533 87 G N 0.974 109.799 108.800 0.042 0.000 2.157 87 G HA2 -0.266 3.694 3.960 0.001 0.000 0.239 87 G HA3 -0.266 3.694 3.960 0.001 0.000 0.239 87 G C -0.097 174.834 174.900 0.051 0.000 0.982 87 G CA 0.169 45.295 45.100 0.043 0.000 0.650 87 G HN 0.736 nan 8.290 nan 0.000 0.527 88 K N 1.121 121.558 120.400 0.062 0.000 2.297 88 K HA 0.421 4.741 4.320 0.001 0.000 0.286 88 K C 0.034 176.710 176.600 0.127 0.000 1.053 88 K CA -0.226 56.106 56.287 0.076 0.000 0.940 88 K CB 0.324 32.866 32.500 0.070 0.000 1.019 88 K HN 0.408 nan 8.250 nan 0.000 0.475 89 E N 2.249 122.543 120.200 0.157 0.000 2.231 89 E HA 0.308 4.659 4.350 0.001 0.000 0.277 89 E C -1.112 175.690 176.600 0.336 0.000 0.999 89 E CA -0.875 55.678 56.400 0.256 0.000 0.827 89 E CB 2.047 31.934 29.700 0.313 0.000 1.101 89 E HN 0.219 nan 8.360 nan 0.000 0.393 90 V N 3.713 123.838 119.914 0.352 0.000 2.709 90 V HA 0.283 4.403 4.120 0.001 0.000 0.308 90 V C -0.689 175.626 176.094 0.368 0.000 1.062 90 V CA -0.851 61.670 62.300 0.368 0.000 0.901 90 V CB 1.536 33.536 31.823 0.295 0.000 1.003 90 V HN 0.534 nan 8.190 nan 0.000 0.425 91 L N 4.890 126.306 121.223 0.322 0.000 2.255 91 L HA 0.529 4.869 4.340 0.001 0.000 0.289 91 L C 0.019 177.164 176.870 0.458 0.000 1.046 91 L CA -0.619 54.413 54.840 0.320 0.000 0.816 91 L CB 0.736 42.830 42.059 0.058 0.000 1.197 91 L HN 0.438 nan 8.230 nan 0.000 0.427 92 K N 3.357 124.029 120.400 0.453 0.000 2.262 92 K HA 0.407 4.727 4.320 0.001 0.000 0.282 92 K C 0.116 176.907 176.600 0.318 0.000 1.066 92 K CA -0.186 56.327 56.287 0.378 0.000 0.901 92 K CB 1.564 34.289 32.500 0.375 0.000 1.089 92 K HN 0.695 nan 8.250 nan 0.000 0.476 93 T N 0.047 114.812 114.554 0.350 0.000 2.906 93 T HA 0.613 4.964 4.350 0.001 0.000 0.295 93 T C -0.438 174.406 174.700 0.239 0.000 1.061 93 T CA -0.944 61.347 62.100 0.318 0.000 1.000 93 T CB 2.117 71.344 68.868 0.598 0.000 1.103 93 T HN 0.314 nan 8.240 nan 0.000 0.486 94 K N 1.303 121.771 120.400 0.114 0.000 2.328 94 K HA 0.715 5.036 4.320 0.001 0.000 0.246 94 K C -0.982 175.599 176.600 -0.031 0.000 0.955 94 K CA -0.931 55.334 56.287 -0.037 0.000 0.817 94 K CB 1.991 34.424 32.500 -0.112 0.000 1.208 94 K HN 0.803 nan 8.250 nan 0.000 0.432 95 W N 2.241 123.411 121.300 -0.217 0.000 3.083 95 W HA 0.601 5.262 4.660 0.001 0.000 0.333 95 W C -1.869 174.468 176.519 -0.304 0.000 1.217 95 W CA -1.037 56.033 57.345 -0.458 0.000 1.170 95 W CB 0.466 29.321 29.460 -1.008 0.000 1.437 95 W HN 0.289 nan 8.180 nan 0.000 0.557 96 L N 2.004 123.307 121.223 0.133 0.000 2.365 96 L HA 0.394 4.734 4.340 0.001 0.000 0.273 96 L C -0.159 176.850 176.870 0.232 0.000 1.000 96 L CA -0.741 54.206 54.840 0.179 0.000 0.819 96 L CB 2.276 44.351 42.059 0.027 0.000 1.284 96 L HN 0.508 nan 8.230 nan 0.000 0.418 97 Q N 3.044 123.027 119.800 0.305 0.000 2.333 97 Q HA 0.433 4.773 4.340 0.001 0.000 0.265 97 Q C -0.913 175.141 176.000 0.089 0.000 0.989 97 Q CA -0.914 54.977 55.803 0.148 0.000 0.842 97 Q CB 1.971 30.754 28.738 0.075 0.000 1.262 97 Q HN 0.466 nan 8.270 nan 0.000 0.451 98 R N 4.320 124.854 120.500 0.056 0.000 2.294 98 R HA 0.435 4.775 4.340 0.001 0.000 0.319 98 R C -1.335 174.964 176.300 -0.002 0.000 0.984 98 R CA -0.208 55.903 56.100 0.018 0.000 0.861 98 R CB 0.559 30.865 30.300 0.011 0.000 1.104 98 R HN 0.609 nan 8.270 nan 0.000 0.451 99 L N 3.287 124.491 121.223 -0.030 0.000 2.357 99 L HA 0.597 4.937 4.340 0.001 0.000 0.273 99 L C 0.254 177.093 176.870 -0.053 0.000 1.080 99 L CA -1.254 53.555 54.840 -0.051 0.000 0.803 99 L CB 1.685 43.702 42.059 -0.071 0.000 1.174 99 L HN 0.755 nan 8.230 nan 0.000 0.443 100 A N 2.732 125.521 122.820 -0.051 0.000 2.362 100 A HA 0.563 4.884 4.320 0.001 0.000 0.276 100 A C -0.218 177.333 177.584 -0.054 0.000 1.153 100 A CA -0.426 51.584 52.037 -0.046 0.000 0.813 100 A CB 0.459 19.436 19.000 -0.039 0.000 1.081 100 A HN 0.549 nan 8.150 nan 0.000 0.507 101 V N 0.027 119.909 119.914 -0.054 0.000 2.815 101 V HA 0.534 4.655 4.120 0.001 0.000 0.314 101 V C 0.084 176.156 176.094 -0.036 0.000 1.064 101 V CA -0.658 61.608 62.300 -0.058 0.000 0.952 101 V CB 1.955 33.725 31.823 -0.087 0.000 1.020 101 V HN 0.737 nan 8.190 nan 0.000 0.439 102 D N 0.818 121.201 120.400 -0.029 0.000 2.305 102 D HA 0.131 4.772 4.640 0.001 0.000 0.206 102 D C -0.100 176.195 176.300 -0.008 0.000 0.974 102 D CA 1.269 55.260 54.000 -0.015 0.000 0.871 102 D CB 0.612 41.405 40.800 -0.011 0.000 0.947 102 D HN 0.875 nan 8.370 nan 0.000 0.516 103 D N -0.667 119.728 120.400 -0.008 0.000 2.738 103 D HA 0.190 4.831 4.640 0.001 0.000 0.237 103 D C 0.808 177.113 176.300 0.009 0.000 1.123 103 D CA -0.659 53.343 54.000 0.004 0.000 0.856 103 D CB 1.991 42.799 40.800 0.014 0.000 1.552 103 D HN -0.233 nan 8.370 nan 0.000 0.480 104 I N 2.064 122.644 120.570 0.016 0.000 2.423 104 I HA -0.243 3.927 4.170 0.001 0.000 0.254 104 I C 1.677 177.823 176.117 0.050 0.000 1.151 104 I CA 1.508 62.823 61.300 0.024 0.000 1.421 104 I CB 0.064 38.078 38.000 0.023 0.000 1.079 104 I HN 0.504 nan 8.210 nan 0.000 0.431 105 S N -0.514 115.222 115.700 0.061 0.000 2.442 105 S HA -0.158 4.313 4.470 0.001 0.000 0.236 105 S C 1.298 175.999 174.600 0.169 0.000 1.007 105 S CA 1.146 59.407 58.200 0.101 0.000 0.965 105 S CB -0.330 62.921 63.200 0.084 0.000 0.773 105 S HN 0.462 nan 8.310 nan 0.000 0.504 106 D N 1.074 121.527 120.400 0.087 0.000 2.342 106 D HA 0.159 4.800 4.640 0.001 0.000 0.221 106 D C 0.912 177.119 176.300 -0.155 0.000 1.101 106 D CA 0.155 54.152 54.000 -0.006 0.000 0.837 106 D CB -0.094 40.659 40.800 -0.078 0.000 0.938 106 D HN 0.470 nan 8.370 nan 0.000 0.508 107 D N 0.773 121.166 120.400 -0.011 0.000 2.158 107 D HA -0.192 4.448 4.640 0.001 0.000 0.197 107 D C 2.052 178.317 176.300 -0.059 0.000 0.995 107 D CA 1.093 55.077 54.000 -0.027 0.000 0.846 107 D CB -0.044 40.779 40.800 0.039 0.000 0.941 107 D HN 0.381 nan 8.370 nan 0.000 0.456 108 W N 1.666 122.964 121.300 -0.002 0.000 2.387 108 W HA -0.128 4.533 4.660 0.001 0.000 0.272 108 W C 1.567 178.085 176.519 -0.002 0.000 1.224 108 W CA 0.738 58.081 57.345 -0.004 0.000 1.210 108 W CB -1.158 28.299 29.460 -0.005 0.000 1.125 108 W HN 0.197 nan 8.180 nan 0.000 0.572 109 I N -0.560 119.383 120.570 -1.044 0.000 3.578 109 I HA 0.351 4.521 4.170 0.001 0.000 0.295 109 I C 1.894 177.763 176.117 -0.413 0.000 1.280 109 I CA 1.098 61.787 61.300 -1.019 0.000 1.347 109 I CB -0.490 36.846 38.000 -1.106 0.000 1.051 109 I HN -0.106 nan 8.210 nan 0.000 0.460 110 A N 0.533 123.195 122.820 -0.263 0.000 2.348 110 A HA 0.354 4.675 4.320 0.001 0.000 0.224 110 A C 0.691 178.230 177.584 -0.075 0.000 1.227 110 A CA 0.113 52.057 52.037 -0.155 0.000 0.885 110 A CB -0.199 18.723 19.000 -0.129 0.000 0.933 110 A HN 0.385 nan 8.150 nan 0.000 0.506 111 T N 1.066 115.590 114.554 -0.050 0.000 2.847 111 T HA 0.459 4.809 4.350 0.001 0.000 0.291 111 T C -0.270 174.438 174.700 0.013 0.000 0.998 111 T CA -0.475 61.623 62.100 -0.004 0.000 0.967 111 T CB 1.239 70.108 68.868 0.001 0.000 0.954 111 T HN 0.378 nan 8.240 nan 0.000 0.441 112 R N 1.344 121.882 120.500 0.064 0.000 2.536 112 R HA 0.804 5.144 4.340 0.001 0.000 0.279 112 R C -0.730 175.595 176.300 0.041 0.000 1.001 112 R CA -0.845 55.310 56.100 0.092 0.000 1.027 112 R CB 1.701 32.136 30.300 0.225 0.000 1.096 112 R HN 0.380 nan 8.270 nan 0.000 0.502 113 V N 0.747 120.542 119.914 -0.198 0.000 2.876 113 V HA 0.903 5.023 4.120 0.001 0.000 0.312 113 V C -0.439 175.005 176.094 -1.084 0.000 1.085 113 V CA -0.081 61.891 62.300 -0.547 0.000 0.945 113 V CB 1.924 33.556 31.823 -0.318 0.000 1.017 113 V HN 0.957 nan 8.190 nan 0.000 0.428 114 G N 4.237 111.957 108.800 -1.800 0.000 2.570 114 G HA2 0.456 4.416 3.960 0.001 0.000 0.310 114 G HA3 0.456 4.416 3.960 0.001 0.000 0.310 114 G C -1.597 172.519 174.900 -1.308 0.000 1.266 114 G CA -0.256 43.904 45.100 -1.568 0.000 0.825 114 G HN 1.156 nan 8.290 nan 0.000 0.483 115 N N -0.616 117.732 118.700 -0.586 0.000 2.416 115 N HA 0.549 5.289 4.740 0.001 0.000 0.276 115 N C -1.541 174.151 175.510 0.302 0.000 1.261 115 N CA -0.736 52.257 53.050 -0.096 0.000 0.790 115 N CB 2.418 40.873 38.487 -0.054 0.000 1.554 115 N HN 0.582 nan 8.380 nan 0.000 0.481 116 N N -0.522 118.417 118.700 0.399 0.000 2.405 116 N HA 0.296 5.037 4.740 0.001 0.000 0.274 116 N C -2.275 173.403 175.510 0.280 0.000 1.170 116 N CA -0.604 52.642 53.050 0.326 0.000 0.848 116 N CB 1.962 40.662 38.487 0.356 0.000 1.629 116 N HN 0.453 nan 8.380 nan 0.000 0.481 117 D N 1.059 121.535 120.400 0.126 0.000 2.278 117 D HA 0.413 5.054 4.640 0.001 0.000 0.245 117 D C -1.027 175.330 176.300 0.096 0.000 1.052 117 D CA 0.053 54.176 54.000 0.204 0.000 0.834 117 D CB 1.159 42.058 40.800 0.164 0.000 1.194 117 D HN 0.236 nan 8.370 nan 0.000 0.481 118 F N 0.433 120.520 119.950 0.228 0.000 2.508 118 F HA 0.507 5.034 4.527 0.001 0.000 0.325 118 F C 1.001 177.011 175.800 0.350 0.000 1.090 118 F CA -0.671 57.477 58.000 0.247 0.000 0.945 118 F CB 2.079 41.166 39.000 0.145 0.000 1.156 118 F HN 0.103 nan 8.300 nan 0.000 0.463 119 T N -1.024 113.878 114.554 0.580 0.000 2.901 119 T HA 0.522 4.872 4.350 0.001 0.000 0.293 119 T C -0.467 174.455 174.700 0.371 0.000 1.084 119 T CA -1.348 61.055 62.100 0.506 0.000 1.008 119 T CB 1.533 70.551 68.868 0.250 0.000 1.170 119 T HN 0.468 nan 8.240 nan 0.000 0.509 120 R N 1.448 121.921 120.500 -0.046 0.000 2.570 120 R HA 0.132 4.473 4.340 0.001 0.000 0.277 120 R C 0.706 176.896 176.300 -0.183 0.000 1.039 120 R CA -0.193 55.646 56.100 -0.435 0.000 1.065 120 R CB 0.478 30.450 30.300 -0.547 0.000 0.964 120 R HN 0.682 nan 8.270 nan 0.000 0.428 121 Q N 0.000 119.680 119.800 -0.201 0.000 2.315 121 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 121 Q CA 0.000 55.744 55.803 -0.099 0.000 1.022 121 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481