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 3kiu_1_i DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.635 176.600 0.059 0.000 1.382 2 E CA 0.000 56.441 56.400 0.068 0.000 0.976 2 E CB 0.000 29.718 29.700 0.031 0.000 0.812 3 Q N -0.022 119.813 119.800 0.058 0.000 2.379 3 Q HA 0.444 4.784 4.340 0.000 0.000 0.278 3 Q C -1.999 174.024 176.000 0.039 0.000 1.068 3 Q CA -0.852 54.995 55.803 0.074 0.000 0.816 3 Q CB 2.147 30.884 28.738 -0.001 0.000 1.387 3 Q HN 0.043 nan 8.270 nan 0.000 0.413 4 Y N 1.041 121.238 120.300 -0.173 0.000 2.331 4 Y HA 0.380 4.930 4.550 0.000 0.000 0.338 4 Y C -1.015 174.976 175.900 0.153 0.000 0.992 4 Y CA -0.831 57.184 58.100 -0.141 0.000 1.121 4 Y CB 0.968 39.296 38.460 -0.220 0.000 1.184 4 Y HN 0.516 nan 8.280 nan 0.000 0.469 5 Y N 1.654 122.097 120.300 0.238 0.000 2.393 5 Y HA 0.773 5.323 4.550 0.000 0.000 0.341 5 Y C -0.144 175.867 175.900 0.185 0.000 0.988 5 Y CA -0.979 57.283 58.100 0.270 0.000 1.078 5 Y CB 1.802 40.412 38.460 0.249 0.000 1.203 5 Y HN 0.684 nan 8.280 nan 0.000 0.453 6 G N 2.829 111.205 108.800 -0.706 0.000 2.666 6 G HA2 0.384 4.344 3.960 0.000 0.000 0.303 6 G HA3 0.384 4.344 3.960 0.000 0.000 0.303 6 G C -1.343 173.203 174.900 -0.590 0.000 1.412 6 G CA -0.801 44.044 45.100 -0.427 0.000 0.979 6 G HN 0.566 nan 8.290 nan 0.000 0.507 7 T N 1.885 116.346 114.554 -0.155 0.000 2.863 7 T HA 0.483 4.833 4.350 0.000 0.000 0.299 7 T C 0.708 175.397 174.700 -0.018 0.000 0.973 7 T CA -0.032 62.079 62.100 0.018 0.000 0.994 7 T CB 0.819 69.800 68.868 0.188 0.000 0.961 7 T HN 0.666 nan 8.240 nan 0.000 0.552 8 G N 3.564 112.328 108.800 -0.059 0.000 2.347 8 G HA2 0.649 4.609 3.960 0.000 0.000 0.314 8 G HA3 0.649 4.609 3.960 0.000 0.000 0.314 8 G C -0.418 174.479 174.900 -0.005 0.000 1.126 8 G CA -0.759 44.322 45.100 -0.032 0.000 0.929 8 G HN 0.561 nan 8.290 nan 0.000 0.441 9 R N 1.450 121.954 120.500 0.007 0.000 2.643 9 R HA 0.725 5.065 4.340 0.000 0.000 0.269 9 R C -0.912 175.392 176.300 0.007 0.000 1.037 9 R CA -1.016 55.091 56.100 0.012 0.000 0.894 9 R CB 2.867 33.179 30.300 0.021 0.000 1.238 9 R HN 0.540 nan 8.270 nan 0.000 0.459 10 R N 2.135 122.638 120.500 0.005 0.000 4.167 10 R HA 0.035 4.375 4.340 0.000 0.000 0.253 10 R C -1.887 174.411 176.300 -0.004 0.000 1.057 10 R CA -0.570 55.528 56.100 -0.003 0.000 1.305 10 R CB 1.117 31.411 30.300 -0.011 0.000 1.245 10 R HN 0.762 nan 8.270 nan 0.000 0.550 11 K N 3.788 124.186 120.400 -0.004 0.000 6.098 11 K HA -0.139 4.181 4.320 0.000 0.000 0.538 11 K C -0.456 176.144 176.600 0.001 0.000 1.338 11 K CA 1.155 57.439 56.287 -0.005 0.000 1.473 11 K CB -0.099 32.393 32.500 -0.012 0.000 1.815 11 K HN 0.731 nan 8.250 nan 0.000 0.359 12 E N -1.099 119.103 120.200 0.004 0.000 1.821 12 E HA -0.248 4.102 4.350 0.000 0.000 0.172 12 E C -0.490 176.118 176.600 0.013 0.000 1.277 12 E CA 1.690 58.095 56.400 0.008 0.000 0.613 12 E CB -1.056 28.648 29.700 0.007 0.000 1.032 12 E HN 0.599 nan 8.360 nan 0.000 0.289 13 A N -0.194 122.635 122.820 0.016 0.000 2.500 13 A HA 0.527 4.847 4.320 0.000 0.000 0.291 13 A C -0.631 176.968 177.584 0.025 0.000 1.048 13 A CA -0.617 51.435 52.037 0.025 0.000 0.791 13 A CB 1.567 20.582 19.000 0.026 0.000 1.309 13 A HN 0.016 nan 8.150 nan 0.000 0.397 14 V N 0.821 120.751 119.914 0.027 0.000 2.769 14 V HA 0.933 5.053 4.120 0.000 0.000 0.312 14 V C 0.273 176.373 176.094 0.009 0.000 1.061 14 V CA -0.088 62.224 62.300 0.019 0.000 0.931 14 V CB 1.854 33.691 31.823 0.023 0.000 1.010 14 V HN 1.729 nan 8.190 nan 0.000 0.433 15 A N 4.002 126.813 122.820 -0.014 0.000 2.427 15 A HA 0.797 5.117 4.320 0.000 0.000 0.298 15 A C -0.678 176.825 177.584 -0.134 0.000 1.036 15 A CA -0.793 51.208 52.037 -0.061 0.000 0.701 15 A CB 1.467 20.451 19.000 -0.028 0.000 1.250 15 A HN 0.788 nan 8.150 nan 0.000 0.412 16 R N 0.945 121.309 120.500 -0.226 0.000 2.368 16 R HA 0.585 4.925 4.340 0.000 0.000 0.302 16 R C -1.071 174.872 176.300 -0.594 0.000 1.002 16 R CA -0.517 55.365 56.100 -0.362 0.000 0.929 16 R CB 1.799 31.923 30.300 -0.295 0.000 1.073 16 R HN 0.426 nan 8.270 nan 0.000 0.464 17 V N 4.989 124.515 119.914 -0.646 0.000 2.409 17 V HA 0.448 4.568 4.120 0.000 0.000 0.291 17 V C -0.500 175.531 176.094 -0.106 0.000 1.020 17 V CA -0.497 61.541 62.300 -0.437 0.000 0.848 17 V CB 1.081 32.730 31.823 -0.291 0.000 0.990 17 V HN 0.619 nan 8.190 nan 0.000 0.430 18 F N 4.916 124.854 119.950 -0.020 0.000 2.532 18 F HA 0.711 5.238 4.527 0.000 0.000 0.321 18 F C -0.225 175.636 175.800 0.101 0.000 1.089 18 F CA -1.031 57.049 58.000 0.134 0.000 0.926 18 F CB 2.159 41.343 39.000 0.306 0.000 1.168 18 F HN 0.197 nan 8.300 nan 0.000 0.459 19 L N 2.750 124.148 121.223 0.293 0.000 2.388 19 L HA 0.637 4.977 4.340 0.000 0.000 0.264 19 L C -0.992 175.929 176.870 0.084 0.000 0.998 19 L CA -0.831 54.084 54.840 0.125 0.000 0.817 19 L CB 2.811 44.828 42.059 -0.070 0.000 1.338 19 L HN 0.615 nan 8.230 nan 0.000 0.414 20 R N 2.455 122.983 120.500 0.045 0.000 2.713 20 R HA 0.301 4.641 4.340 0.000 0.000 0.282 20 R C -2.686 173.541 176.300 -0.122 0.000 1.472 20 R CA -1.777 54.311 56.100 -0.020 0.000 1.060 20 R CB 1.406 31.710 30.300 0.006 0.000 1.237 20 R HN 0.227 nan 8.270 nan 0.000 0.484 21 P HA -0.160 nan 4.420 nan 0.000 0.258 21 P C 0.051 177.173 177.300 -0.298 0.000 1.136 21 P CA 0.954 63.699 63.100 -0.591 0.000 0.761 21 P CB 0.623 31.994 31.700 -0.549 0.000 0.724 22 G N 2.948 111.594 108.800 -0.256 0.000 2.635 22 G HA2 0.126 4.086 3.960 0.000 0.000 0.194 22 G HA3 0.126 4.086 3.960 0.000 0.000 0.194 22 G C 0.395 175.240 174.900 -0.091 0.000 1.198 22 G CA -0.223 44.801 45.100 -0.126 0.000 0.972 22 G HN 0.433 nan 8.290 nan 0.000 0.520 23 N N -0.878 117.787 118.700 -0.059 0.000 2.416 23 N HA 0.373 5.113 4.740 0.000 0.000 0.177 23 N C 1.348 176.830 175.510 -0.046 0.000 1.036 23 N CA 1.514 54.531 53.050 -0.054 0.000 0.901 23 N CB 0.563 39.028 38.487 -0.036 0.000 0.976 23 N HN 1.809 nan 8.380 nan 0.000 0.444 24 G N -0.038 108.749 108.800 -0.022 0.000 2.164 24 G HA2 -0.238 3.722 3.960 0.000 0.000 0.154 24 G HA3 -0.238 3.722 3.960 0.000 0.000 0.154 24 G C -0.521 174.379 174.900 -0.000 0.000 1.014 24 G CA -0.173 44.925 45.100 -0.002 0.000 0.683 24 G HN 0.698 nan 8.290 nan 0.000 0.500 25 K N 0.135 120.539 120.400 0.007 0.000 2.350 25 K HA 0.645 4.965 4.320 0.000 0.000 0.279 25 K C -0.326 176.290 176.600 0.026 0.000 1.027 25 K CA -0.485 55.815 56.287 0.021 0.000 0.969 25 K CB 1.976 34.490 32.500 0.024 0.000 0.954 25 K HN 0.193 nan 8.250 nan 0.000 0.474 26 V N 2.403 122.336 119.914 0.032 0.000 2.760 26 V HA 0.424 4.545 4.120 0.000 0.000 0.309 26 V C -0.662 175.486 176.094 0.091 0.000 1.077 26 V CA -0.767 61.547 62.300 0.023 0.000 0.910 26 V CB 2.244 33.996 31.823 -0.119 0.000 1.008 26 V HN 1.024 nan 8.190 nan 0.000 0.424 27 T N 2.706 117.323 114.554 0.105 0.000 2.900 27 T HA 0.787 5.137 4.350 0.000 0.000 0.303 27 T C -1.129 173.603 174.700 0.052 0.000 1.142 27 T CA -0.487 61.682 62.100 0.115 0.000 1.007 27 T CB 2.199 71.152 68.868 0.141 0.000 1.156 27 T HN 0.445 nan 8.240 nan 0.000 0.490 28 V N 2.227 122.126 119.914 -0.024 0.000 3.049 28 V HA 0.444 4.564 4.120 0.000 0.000 0.309 28 V C -0.222 175.736 176.094 -0.226 0.000 1.148 28 V CA -1.260 60.939 62.300 -0.168 0.000 0.990 28 V CB 2.077 33.813 31.823 -0.145 0.000 1.039 28 V HN 1.011 nan 8.190 nan 0.000 0.430 29 N N 2.545 121.089 118.700 -0.260 0.000 2.702 29 N HA -0.206 4.534 4.740 0.000 0.000 0.261 29 N C 0.900 176.312 175.510 -0.164 0.000 0.965 29 N CA 1.388 54.302 53.050 -0.227 0.000 0.795 29 N CB -0.624 37.656 38.487 -0.345 0.000 0.909 29 N HN 1.636 nan 8.380 nan 0.000 0.546 30 G N 0.078 108.856 108.800 -0.036 0.000 2.363 30 G HA2 -0.235 3.725 3.960 0.000 0.000 0.286 30 G HA3 -0.235 3.725 3.960 0.000 0.000 0.286 30 G C -0.349 174.512 174.900 -0.066 0.000 0.975 30 G CA 0.919 46.014 45.100 -0.007 0.000 1.309 30 G HN 0.767 nan 8.290 nan 0.000 0.491 31 Q N -0.523 119.243 119.800 -0.055 0.000 2.766 31 Q HA 0.171 4.511 4.340 0.000 0.000 0.240 31 Q C -1.288 174.706 176.000 -0.011 0.000 0.993 31 Q CA -0.919 54.845 55.803 -0.065 0.000 1.006 31 Q CB 1.164 29.796 28.738 -0.176 0.000 1.804 31 Q HN 0.340 nan 8.270 nan 0.000 0.464 32 D N 1.830 122.245 120.400 0.024 0.000 2.443 32 D HA -0.004 4.636 4.640 0.000 0.000 0.239 32 D C 0.564 176.917 176.300 0.088 0.000 1.136 32 D CA 0.263 54.304 54.000 0.068 0.000 0.879 32 D CB 0.661 41.495 40.800 0.058 0.000 1.195 32 D HN 0.467 nan 8.370 nan 0.000 0.443 33 F N 4.162 124.100 119.950 -0.020 0.000 2.010 33 F HA -0.208 4.319 4.527 0.000 0.000 0.296 33 F C 1.463 177.266 175.800 0.005 0.000 1.146 33 F CA 1.424 59.398 58.000 -0.043 0.000 1.181 33 F CB -0.509 38.485 39.000 -0.009 0.000 0.965 33 F HN 0.362 nan 8.300 nan 0.000 0.480 34 N N 0.603 119.281 118.700 -0.036 0.000 2.585 34 N HA -0.025 4.715 4.740 0.000 0.000 0.213 34 N C 0.958 176.424 175.510 -0.072 0.000 1.385 34 N CA 0.670 53.650 53.050 -0.117 0.000 0.871 34 N CB -0.238 38.279 38.487 0.051 0.000 1.154 34 N HN 0.660 nan 8.380 nan 0.000 0.474 35 E N -1.607 118.546 120.200 -0.078 0.000 2.555 35 E HA -0.039 4.311 4.350 0.000 0.000 0.209 35 E C 0.540 177.155 176.600 0.025 0.000 0.847 35 E CA -0.046 56.346 56.400 -0.013 0.000 1.438 35 E CB -0.069 29.640 29.700 0.016 0.000 1.420 35 E HN 0.318 nan 8.360 nan 0.000 0.755 36 Y N -0.189 119.991 120.300 -0.200 0.000 2.476 36 Y HA 0.302 4.852 4.550 0.000 0.000 0.283 36 Y C 0.433 176.302 175.900 -0.052 0.000 1.109 36 Y CA 0.484 58.458 58.100 -0.211 0.000 1.246 36 Y CB 0.400 38.616 38.460 -0.406 0.000 1.068 36 Y HN -0.006 nan 8.280 nan 0.000 0.552 37 F N 1.529 121.242 119.950 -0.396 0.000 2.850 37 F HA 0.224 4.751 4.527 0.000 0.000 0.306 37 F C 0.675 176.266 175.800 -0.348 0.000 1.162 37 F CA -0.632 57.066 58.000 -0.505 0.000 1.327 37 F CB 0.254 38.851 39.000 -0.671 0.000 0.953 37 F HN -0.082 nan 8.300 nan 0.000 0.507 38 Q N 1.071 120.837 119.800 -0.057 0.000 2.279 38 Q HA 0.433 4.773 4.340 0.000 0.000 0.256 38 Q C 0.704 176.677 176.000 -0.045 0.000 0.937 38 Q CA 1.007 56.777 55.803 -0.055 0.000 0.933 38 Q CB 1.615 30.333 28.738 -0.034 0.000 1.189 38 Q HN 0.624 nan 8.270 nan 0.000 0.417 39 G N 3.949 112.719 108.800 -0.050 0.000 2.604 39 G HA2 -0.247 3.713 3.960 0.000 0.000 0.205 39 G HA3 -0.247 3.713 3.960 0.000 0.000 0.205 39 G C -0.026 174.834 174.900 -0.067 0.000 1.186 39 G CA -0.037 45.035 45.100 -0.047 0.000 0.753 39 G HN 0.583 nan 8.290 nan 0.000 0.526 40 L N 3.318 124.481 121.223 -0.100 0.000 2.448 40 L HA 0.444 4.784 4.340 0.000 0.000 0.278 40 L C 1.238 178.031 176.870 -0.129 0.000 1.201 40 L CA -0.453 54.305 54.840 -0.137 0.000 1.036 40 L CB 0.593 42.518 42.059 -0.223 0.000 1.325 40 L HN 0.171 nan 8.230 nan 0.000 0.441 41 V N 4.757 124.619 119.914 -0.086 0.000 2.942 41 V HA -0.083 4.037 4.120 0.000 0.000 0.329 41 V C 1.491 177.548 176.094 -0.062 0.000 1.467 41 V CA 0.838 63.102 62.300 -0.061 0.000 1.555 41 V CB -1.345 30.454 31.823 -0.040 0.000 1.204 41 V HN 0.797 nan 8.190 nan 0.000 0.439 42 R N 0.324 120.767 120.500 -0.095 0.000 2.551 42 R HA 0.209 4.549 4.340 0.000 0.000 0.202 42 R C 2.256 178.517 176.300 -0.065 0.000 0.861 42 R CA 0.880 56.930 56.100 -0.084 0.000 1.018 42 R CB 0.023 30.249 30.300 -0.122 0.000 1.435 42 R HN 0.424 nan 8.270 nan 0.000 0.659 43 A N 1.526 124.266 122.820 -0.133 0.000 1.935 43 A HA -0.271 4.049 4.320 0.000 0.000 0.224 43 A C 1.846 179.590 177.584 0.266 0.000 1.324 43 A CA 2.530 54.544 52.037 -0.037 0.000 0.686 43 A CB -1.456 17.477 19.000 -0.111 0.000 0.837 43 A HN 0.359 nan 8.150 nan 0.000 0.481 44 V N -2.995 117.054 119.914 0.225 0.000 3.437 44 V HA 0.107 4.227 4.120 0.000 0.000 0.276 44 V C 1.794 177.999 176.094 0.186 0.000 1.233 44 V CA 1.773 64.233 62.300 0.266 0.000 1.205 44 V CB -1.805 30.118 31.823 0.167 0.000 0.893 44 V HN 0.738 nan 8.190 nan 0.000 0.562 45 A N 0.147 123.063 122.820 0.161 0.000 2.014 45 A HA 0.573 4.893 4.320 0.000 0.000 0.210 45 A C 2.334 180.018 177.584 0.166 0.000 1.188 45 A CA 0.929 53.046 52.037 0.133 0.000 0.731 45 A CB -0.483 18.555 19.000 0.063 0.000 0.858 45 A HN 0.976 nan 8.150 nan 0.000 0.464 46 A N -0.543 122.377 122.820 0.166 0.000 2.172 46 A HA 0.138 4.458 4.320 0.000 0.000 0.216 46 A C 1.511 179.143 177.584 0.080 0.000 1.154 46 A CA 1.167 53.288 52.037 0.139 0.000 0.701 46 A CB -0.336 18.766 19.000 0.170 0.000 0.789 46 A HN 0.364 nan 8.150 nan 0.000 0.465 47 L N -1.159 120.099 121.223 0.058 0.000 2.585 47 L HA 0.168 4.508 4.340 0.000 0.000 0.226 47 L C 1.878 178.758 176.870 0.016 0.000 1.113 47 L CA 0.995 55.822 54.840 -0.022 0.000 0.876 47 L CB -0.537 41.483 42.059 -0.065 0.000 1.072 47 L HN 0.335 nan 8.230 nan 0.000 0.468 48 E N 1.329 121.589 120.200 0.100 0.000 2.160 48 E HA -0.145 4.205 4.350 0.000 0.000 0.195 48 E C -0.638 175.850 176.600 -0.187 0.000 0.991 48 E CA 1.326 57.774 56.400 0.079 0.000 0.810 48 E CB -0.950 28.951 29.700 0.334 0.000 0.742 48 E HN 0.296 nan 8.360 nan 0.000 0.466 49 P HA -0.150 nan 4.420 nan 0.000 0.221 49 P C 0.960 178.107 177.300 -0.255 0.000 1.145 49 P CA 1.063 63.901 63.100 -0.438 0.000 0.795 49 P CB -0.042 31.610 31.700 -0.079 0.000 0.775 50 L N -1.015 120.123 121.223 -0.141 0.000 2.554 50 L HA 0.094 4.434 4.340 0.000 0.000 0.226 50 L C 2.576 179.407 176.870 -0.065 0.000 1.137 50 L CA 0.386 55.181 54.840 -0.075 0.000 0.863 50 L CB -0.550 41.480 42.059 -0.048 0.000 0.985 50 L HN -0.127 nan 8.230 nan 0.000 0.451 51 R N 0.279 120.710 120.500 -0.115 0.000 2.299 51 R HA 0.109 4.449 4.340 0.000 0.000 0.197 51 R C 1.891 178.124 176.300 -0.112 0.000 0.971 51 R CA 0.814 56.861 56.100 -0.089 0.000 1.030 51 R CB 0.088 30.342 30.300 -0.077 0.000 0.932 51 R HN 0.271 nan 8.270 nan 0.000 0.477 52 A N 0.792 123.510 122.820 -0.170 0.000 2.169 52 A HA 0.010 4.330 4.320 0.000 0.000 0.210 52 A C 1.863 179.364 177.584 -0.138 0.000 1.168 52 A CA 0.286 52.222 52.037 -0.169 0.000 0.813 52 A CB 0.255 19.106 19.000 -0.250 0.000 0.861 52 A HN 0.169 nan 8.150 nan 0.000 0.481 53 V N -3.116 116.744 119.914 -0.089 0.000 3.647 53 V HA 0.191 4.311 4.120 0.000 0.000 0.279 53 V C 0.000 176.105 176.094 0.017 0.000 1.314 53 V CA 0.913 63.174 62.300 -0.065 0.000 1.125 53 V CB -1.005 30.907 31.823 0.147 0.000 0.907 53 V HN 0.478 nan 8.190 nan 0.000 0.434 54 D N 0.685 121.094 120.400 0.015 0.000 2.837 54 D HA -0.080 4.560 4.640 0.000 0.000 0.230 54 D C 0.245 176.631 176.300 0.143 0.000 1.152 54 D CA 1.179 55.210 54.000 0.051 0.000 0.736 54 D CB -1.447 39.374 40.800 0.035 0.000 1.084 54 D HN 1.167 nan 8.370 nan 0.000 0.429 55 A N -0.093 122.837 122.820 0.183 0.000 2.667 55 A HA 0.547 4.867 4.320 0.000 0.000 0.291 55 A C 0.099 177.824 177.584 0.235 0.000 1.123 55 A CA -0.619 51.640 52.037 0.370 0.000 0.832 55 A CB 0.579 19.995 19.000 0.693 0.000 1.396 55 A HN 0.198 nan 8.150 nan 0.000 0.401 56 L N 2.110 123.376 121.223 0.072 0.000 2.467 56 L HA 0.367 4.707 4.340 0.000 0.000 0.213 56 L C 1.709 178.588 176.870 0.014 0.000 1.053 56 L CA 1.119 55.982 54.840 0.038 0.000 0.847 56 L CB 0.564 42.619 42.059 -0.007 0.000 1.075 56 L HN 0.738 nan 8.230 nan 0.000 0.479 57 G N -1.681 107.049 108.800 -0.117 0.000 3.440 57 G HA2 -0.019 3.941 3.960 0.000 0.000 0.263 57 G HA3 -0.019 3.941 3.960 0.000 0.000 0.263 57 G C 0.610 175.383 174.900 -0.212 0.000 1.236 57 G CA -0.195 44.814 45.100 -0.152 0.000 0.927 57 G HN 0.377 nan 8.290 nan 0.000 0.530 58 H N -0.531 118.580 119.070 0.068 0.000 2.622 58 H HA 0.269 4.825 4.556 0.000 0.000 0.269 58 H C -0.515 174.524 175.328 -0.482 0.000 0.977 58 H CA 0.017 55.985 56.048 -0.134 0.000 1.179 58 H CB 0.679 30.410 29.762 -0.052 0.000 1.458 58 H HN 0.278 nan 8.280 nan 0.000 0.531 59 F N 0.728 120.655 119.950 -0.037 0.000 2.561 59 F HA 0.247 4.774 4.527 0.000 0.000 0.313 59 F C -0.445 175.297 175.800 -0.096 0.000 1.126 59 F CA -1.330 56.596 58.000 -0.123 0.000 0.918 59 F CB 1.641 40.502 39.000 -0.232 0.000 1.199 59 F HN -0.258 nan 8.300 nan 0.000 0.444 60 D N 2.673 123.107 120.400 0.056 0.000 2.441 60 D HA 0.463 5.103 4.640 0.000 0.000 0.221 60 D C -0.157 176.191 176.300 0.079 0.000 1.156 60 D CA 0.027 54.054 54.000 0.044 0.000 0.896 60 D CB 1.163 41.973 40.800 0.017 0.000 1.028 60 D HN 0.601 nan 8.370 nan 0.000 0.509 61 A N 2.832 125.690 122.820 0.064 0.000 2.366 61 A HA 0.354 4.674 4.320 0.000 0.000 0.272 61 A C -0.892 176.770 177.584 0.131 0.000 1.135 61 A CA -0.476 51.603 52.037 0.070 0.000 0.804 61 A CB 0.252 19.237 19.000 -0.025 0.000 1.064 61 A HN 0.504 nan 8.150 nan 0.000 0.499 62 Y N 3.377 123.705 120.300 0.047 0.000 2.328 62 Y HA 0.676 5.226 4.550 0.000 0.000 0.333 62 Y C -0.831 175.028 175.900 -0.069 0.000 0.958 62 Y CA -1.191 56.934 58.100 0.041 0.000 1.167 62 Y CB 0.698 39.254 38.460 0.160 0.000 1.151 62 Y HN 0.557 nan 8.280 nan 0.000 0.470 63 I N 4.643 124.888 120.570 -0.542 0.000 2.785 63 I HA 0.508 4.678 4.170 0.000 0.000 0.302 63 I C -0.699 175.015 176.117 -0.671 0.000 1.069 63 I CA -0.909 60.024 61.300 -0.611 0.000 1.045 63 I CB 2.717 40.537 38.000 -0.300 0.000 1.236 63 I HN 0.490 nan 8.210 nan 0.000 0.429 64 T N 3.578 117.789 114.554 -0.572 0.000 3.050 64 T HA 0.343 4.693 4.350 0.000 0.000 0.310 64 T C -1.247 173.321 174.700 -0.219 0.000 0.978 64 T CA -0.312 61.553 62.100 -0.391 0.000 1.013 64 T CB 1.754 70.380 68.868 -0.404 0.000 1.000 64 T HN 0.314 nan 8.240 nan 0.000 0.447 65 V N 4.704 124.551 119.914 -0.112 0.000 2.513 65 V HA 0.847 4.967 4.120 0.000 0.000 0.299 65 V C -0.673 175.423 176.094 0.004 0.000 1.035 65 V CA -0.803 61.489 62.300 -0.014 0.000 0.889 65 V CB 1.619 33.502 31.823 0.100 0.000 0.988 65 V HN 0.830 nan 8.190 nan 0.000 0.440 66 R N 4.421 124.930 120.500 0.015 0.000 2.510 66 R HA 0.652 4.992 4.340 0.000 0.000 0.294 66 R C -0.480 175.840 176.300 0.033 0.000 1.056 66 R CA 0.412 56.524 56.100 0.020 0.000 0.918 66 R CB 1.522 31.822 30.300 0.000 0.000 1.187 66 R HN 1.624 nan 8.270 nan 0.000 0.437 67 G N 1.617 110.444 108.800 0.046 0.000 2.674 67 G HA2 0.355 4.315 3.960 0.000 0.000 0.686 67 G HA3 0.355 4.315 3.960 0.000 0.000 0.686 67 G C 0.102 175.029 174.900 0.046 0.000 1.195 67 G CA -0.415 44.709 45.100 0.040 0.000 0.776 67 G HN 1.399 nan 8.290 nan 0.000 0.654 68 G N -0.325 108.496 108.800 0.036 0.000 2.466 68 G HA2 0.574 4.534 3.960 0.000 0.000 0.218 68 G HA3 0.574 4.534 3.960 0.000 0.000 0.218 68 G C 0.798 175.717 174.900 0.030 0.000 1.237 68 G CA 0.892 46.008 45.100 0.028 0.000 0.954 68 G HN 2.777 nan 8.290 nan 0.000 0.580 69 G N -1.164 107.646 108.800 0.017 0.000 2.571 69 G HA2 0.675 4.635 3.960 0.000 0.000 0.304 69 G HA3 0.675 4.635 3.960 0.000 0.000 0.304 69 G C 0.435 175.325 174.900 -0.017 0.000 1.314 69 G CA 0.712 45.814 45.100 0.005 0.000 0.975 69 G HN 0.920 nan 8.290 nan 0.000 0.485 70 K N 0.721 121.102 120.400 -0.032 0.000 2.037 70 K HA -0.264 4.056 4.320 0.000 0.000 0.229 70 K C 2.618 179.056 176.600 -0.270 0.000 1.040 70 K CA 2.702 58.910 56.287 -0.132 0.000 0.981 70 K CB -0.571 31.811 32.500 -0.197 0.000 0.749 70 K HN 0.432 nan 8.250 nan 0.000 0.451 71 S N -1.259 114.290 115.700 -0.252 0.000 2.423 71 S HA -0.042 4.428 4.470 0.000 0.000 0.231 71 S C 1.843 176.349 174.600 -0.156 0.000 1.014 71 S CA 1.333 59.380 58.200 -0.254 0.000 0.965 71 S CB -0.549 62.536 63.200 -0.191 0.000 0.785 71 S HN 0.573 nan 8.310 nan 0.000 0.495 72 G N 0.367 109.110 108.800 -0.095 0.000 2.403 72 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 72 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 72 G C 1.403 176.287 174.900 -0.027 0.000 1.154 72 G CA 0.482 45.551 45.100 -0.051 0.000 0.784 72 G HN 0.560 nan 8.290 nan 0.000 0.538 73 Q N -0.093 119.704 119.800 -0.005 0.000 2.050 73 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 73 Q C 2.508 178.554 176.000 0.077 0.000 0.980 73 Q CA 0.898 56.747 55.803 0.077 0.000 0.840 73 Q CB -0.239 28.615 28.738 0.194 0.000 0.898 73 Q HN 0.497 nan 8.270 nan 0.000 0.424 74 I N 1.149 121.680 120.570 -0.066 0.000 2.761 74 I HA -0.266 3.905 4.170 0.000 0.000 0.266 74 I C 1.172 177.279 176.117 -0.016 0.000 1.239 74 I CA 0.732 61.967 61.300 -0.110 0.000 1.451 74 I CB -0.230 37.511 38.000 -0.431 0.000 1.096 74 I HN 0.178 nan 8.210 nan 0.000 0.465 75 D N 0.724 121.108 120.400 -0.025 0.000 2.290 75 D HA 0.060 4.700 4.640 0.000 0.000 0.224 75 D C 2.328 178.630 176.300 0.004 0.000 0.967 75 D CA 1.212 55.198 54.000 -0.023 0.000 0.893 75 D CB -0.114 40.659 40.800 -0.044 0.000 1.037 75 D HN 0.182 nan 8.370 nan 0.000 0.477 76 A N 1.113 123.941 122.820 0.013 0.000 1.927 76 A HA -0.221 4.099 4.320 0.000 0.000 0.220 76 A C 2.309 179.902 177.584 0.015 0.000 1.185 76 A CA 1.350 53.396 52.037 0.014 0.000 0.639 76 A CB -1.002 18.010 19.000 0.020 0.000 0.820 76 A HN 0.288 nan 8.150 nan 0.000 0.451 77 I N -0.641 119.958 120.570 0.047 0.000 2.361 77 I HA -0.220 3.950 4.170 0.000 0.000 0.251 77 I C 2.448 178.586 176.117 0.035 0.000 1.133 77 I CA 1.543 62.868 61.300 0.043 0.000 1.413 77 I CB -0.241 37.838 38.000 0.131 0.000 1.073 77 I HN 0.293 nan 8.210 nan 0.000 0.424 78 K N 0.998 121.430 120.400 0.054 0.000 2.439 78 K HA -0.110 4.210 4.320 0.000 0.000 0.197 78 K C 1.871 178.520 176.600 0.083 0.000 1.041 78 K CA 0.848 57.184 56.287 0.083 0.000 0.970 78 K CB 0.176 32.714 32.500 0.064 0.000 0.773 78 K HN 0.273 nan 8.250 nan 0.000 0.479 79 L N -0.164 121.081 121.223 0.037 0.000 2.316 79 L HA 0.124 4.464 4.340 0.000 0.000 0.207 79 L C 2.020 178.895 176.870 0.008 0.000 1.070 79 L CA 1.377 56.236 54.840 0.032 0.000 0.820 79 L CB -1.001 41.066 42.059 0.013 0.000 0.992 79 L HN 0.193 nan 8.230 nan 0.000 0.466 80 G N 0.592 109.374 108.800 -0.030 0.000 2.402 80 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 80 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 80 G C 1.462 176.317 174.900 -0.075 0.000 1.162 80 G CA 0.553 45.598 45.100 -0.091 0.000 0.777 80 G HN 0.269 nan 8.290 nan 0.000 0.539 81 I N 1.856 122.398 120.570 -0.048 0.000 2.315 81 I HA -0.043 4.127 4.170 0.000 0.000 0.248 81 I C 3.074 179.177 176.117 -0.024 0.000 1.117 81 I CA 0.986 62.254 61.300 -0.053 0.000 1.404 81 I CB -1.310 36.661 38.000 -0.049 0.000 1.071 81 I HN 0.248 nan 8.210 nan 0.000 0.419 82 A N 0.315 123.152 122.820 0.029 0.000 2.119 82 A HA -0.118 4.202 4.320 0.000 0.000 0.216 82 A C 2.487 180.102 177.584 0.052 0.000 1.152 82 A CA 0.830 52.905 52.037 0.063 0.000 0.708 82 A CB -0.482 18.603 19.000 0.140 0.000 0.805 82 A HN 0.364 nan 8.150 nan 0.000 0.460 83 R N -0.805 119.713 120.500 0.030 0.000 2.173 83 R HA 0.193 4.533 4.340 0.000 0.000 0.208 83 R C 2.050 178.372 176.300 0.038 0.000 1.035 83 R CA 1.069 57.189 56.100 0.034 0.000 1.004 83 R CB -0.201 30.111 30.300 0.020 0.000 0.917 83 R HN 0.381 nan 8.270 nan 0.000 0.462 84 A N 1.339 124.172 122.820 0.021 0.000 1.843 84 A HA -0.078 4.242 4.320 0.000 0.000 0.213 84 A C 1.905 179.548 177.584 0.099 0.000 1.202 84 A CA 1.156 53.239 52.037 0.077 0.000 0.607 84 A CB -0.508 18.527 19.000 0.058 0.000 0.847 84 A HN 0.358 nan 8.150 nan 0.000 0.445 85 L N -1.533 119.694 121.223 0.006 0.000 2.549 85 L HA 0.109 4.449 4.340 0.000 0.000 0.229 85 L C 1.795 178.545 176.870 -0.200 0.000 1.158 85 L CA 1.227 56.004 54.840 -0.105 0.000 0.842 85 L CB -1.023 40.906 42.059 -0.217 0.000 0.952 85 L HN 0.089 nan 8.230 nan 0.000 0.452 86 V N -0.790 119.097 119.914 -0.045 0.000 2.825 86 V HA -0.102 4.018 4.120 0.000 0.000 0.246 86 V C 2.555 178.635 176.094 -0.024 0.000 1.068 86 V CA 1.458 63.757 62.300 -0.002 0.000 1.088 86 V CB 0.343 32.205 31.823 0.064 0.000 0.733 86 V HN 0.760 nan 8.190 nan 0.000 0.468 87 Q N -0.181 119.619 119.800 0.000 0.000 1.967 87 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 87 Q C 0.639 176.587 176.000 -0.088 0.000 0.985 87 Q CA 1.838 57.639 55.803 -0.002 0.000 0.839 87 Q CB -0.310 28.477 28.738 0.082 0.000 0.906 87 Q HN 0.648 nan 8.270 nan 0.000 0.423 88 Y N 2.028 122.146 120.300 -0.303 0.000 2.889 88 Y HA 0.156 4.706 4.550 0.000 0.000 0.367 88 Y C -0.533 175.181 175.900 -0.310 0.000 1.197 88 Y CA 0.347 58.186 58.100 -0.435 0.000 1.993 88 Y CB -0.277 37.519 38.460 -1.107 0.000 2.112 88 Y HN 0.245 nan 8.280 nan 0.000 0.413 89 N N 1.322 119.921 118.700 -0.168 0.000 7.337 89 N HA -0.087 4.653 4.740 0.000 0.000 0.135 89 N C -2.801 172.680 175.510 -0.048 0.000 0.942 89 N CA -0.154 52.814 53.050 -0.137 0.000 1.299 89 N CB 0.358 38.651 38.487 -0.323 0.000 1.355 89 N HN 0.075 nan 8.380 nan 0.000 1.260 90 P HA 0.066 nan 4.420 nan 0.000 0.242 90 P C -0.029 177.340 177.300 0.115 0.000 1.197 90 P CA 0.675 63.803 63.100 0.047 0.000 0.765 90 P CB 0.255 31.963 31.700 0.012 0.000 0.936 91 D N -0.544 119.967 120.400 0.186 0.000 2.434 91 D HA 0.034 4.674 4.640 0.000 0.000 0.232 91 D C -0.296 176.198 176.300 0.323 0.000 1.166 91 D CA 0.075 54.201 54.000 0.210 0.000 0.830 91 D CB -0.172 40.737 40.800 0.183 0.000 0.960 91 D HN 0.224 nan 8.370 nan 0.000 0.497 92 Y N 0.017 120.328 120.300 0.017 0.000 2.631 92 Y HA 0.226 4.776 4.550 0.000 0.000 0.361 92 Y C 1.468 177.376 175.900 0.013 0.000 0.941 92 Y CA -0.469 57.639 58.100 0.014 0.000 1.327 92 Y CB 0.465 38.936 38.460 0.018 0.000 1.299 92 Y HN -0.202 nan 8.280 nan 0.000 0.578 93 R N 0.291 120.845 120.500 0.089 0.000 2.316 93 R HA 0.398 4.738 4.340 0.000 0.000 0.201 93 R C 1.494 177.803 176.300 0.015 0.000 0.888 93 R CA 0.766 56.900 56.100 0.057 0.000 1.041 93 R CB 0.283 30.615 30.300 0.052 0.000 1.115 93 R HN 0.198 nan 8.270 nan 0.000 0.559 94 A N 1.082 123.890 122.820 -0.020 0.000 2.346 94 A HA 0.127 4.447 4.320 0.000 0.000 0.242 94 A C 0.392 177.931 177.584 -0.076 0.000 1.323 94 A CA 0.676 52.686 52.037 -0.045 0.000 0.940 94 A CB -0.323 18.642 19.000 -0.058 0.000 0.943 94 A HN 0.359 nan 8.150 nan 0.000 0.501 95 K N -3.836 116.526 120.400 -0.062 0.000 2.350 95 K HA 0.129 4.449 4.320 0.000 0.000 0.160 95 K C 0.527 177.108 176.600 -0.032 0.000 1.946 95 K CA 0.266 56.505 56.287 -0.079 0.000 1.138 95 K CB -0.569 31.829 32.500 -0.170 0.000 1.916 95 K HN 0.064 nan 8.250 nan 0.000 0.522 96 L N 0.986 122.220 121.223 0.018 0.000 2.408 96 L HA 0.413 4.753 4.340 0.000 0.000 0.215 96 L C 2.039 178.965 176.870 0.094 0.000 1.081 96 L CA 1.326 56.210 54.840 0.074 0.000 0.840 96 L CB 0.106 42.228 42.059 0.105 0.000 1.002 96 L HN 0.185 nan 8.230 nan 0.000 0.468 97 K N 0.299 120.738 120.400 0.065 0.000 2.007 97 K HA 0.005 4.325 4.320 0.000 0.000 0.206 97 K C -0.594 176.043 176.600 0.062 0.000 1.047 97 K CA 1.454 57.776 56.287 0.059 0.000 0.937 97 K CB -1.348 31.177 32.500 0.042 0.000 0.718 97 K HN 0.140 nan 8.250 nan 0.000 0.438 98 P HA -0.154 nan 4.420 nan 0.000 0.210 98 P C -0.249 177.107 177.300 0.093 0.000 1.185 98 P CA 0.751 63.884 63.100 0.055 0.000 0.924 98 P CB 0.041 31.763 31.700 0.036 0.000 0.786 99 L N 0.842 122.149 121.223 0.141 0.000 2.615 99 L HA -0.002 4.338 4.340 0.000 0.000 0.271 99 L C 2.000 179.047 176.870 0.296 0.000 1.183 99 L CA 0.925 55.944 54.840 0.300 0.000 0.933 99 L CB -0.815 41.511 42.059 0.444 0.000 1.199 99 L HN 0.231 nan 8.230 nan 0.000 0.487 100 G N 4.014 112.895 108.800 0.134 0.000 2.631 100 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 100 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 100 G C 1.181 176.082 174.900 0.002 0.000 1.095 100 G CA 0.206 45.313 45.100 0.012 0.000 0.727 100 G HN 0.643 nan 8.290 nan 0.000 0.587 101 F N -0.237 119.719 119.950 0.009 0.000 2.549 101 F HA 0.011 4.538 4.527 0.000 0.000 0.295 101 F C 2.112 177.921 175.800 0.014 0.000 1.124 101 F CA 0.445 58.451 58.000 0.010 0.000 1.482 101 F CB -0.213 38.794 39.000 0.013 0.000 1.108 101 F HN 0.200 nan 8.300 nan 0.000 0.602 102 L N -1.312 120.002 121.223 0.151 0.000 2.276 102 L HA 0.043 4.383 4.340 0.000 0.000 0.194 102 L C 1.469 178.371 176.870 0.054 0.000 1.099 102 L CA 0.430 55.330 54.840 0.100 0.000 0.800 102 L CB -0.454 41.657 42.059 0.087 0.000 0.994 102 L HN -0.087 nan 8.230 nan 0.000 0.475 103 T N -0.062 114.510 114.554 0.031 0.000 2.576 103 T HA -0.163 4.187 4.350 0.000 0.000 0.351 103 T C 1.071 175.772 174.700 0.003 0.000 1.066 103 T CA 0.551 62.658 62.100 0.011 0.000 1.046 103 T CB 0.472 69.337 68.868 -0.004 0.000 0.999 103 T HN 0.352 nan 8.240 nan 0.000 0.544 104 R N 0.145 120.643 120.500 -0.003 0.000 2.191 104 R HA 0.104 4.444 4.340 0.000 0.000 0.187 104 R C -0.782 175.507 176.300 -0.019 0.000 1.078 104 R CA 0.334 56.430 56.100 -0.006 0.000 1.139 104 R CB 0.813 31.115 30.300 0.004 0.000 1.120 104 R HN 0.638 nan 8.270 nan 0.000 0.536 105 D N -0.489 119.901 120.400 -0.017 0.000 2.984 105 D HA -0.049 4.591 4.640 0.000 0.000 0.208 105 D C -1.371 174.920 176.300 -0.015 0.000 1.230 105 D CA 0.765 54.751 54.000 -0.022 0.000 0.570 105 D CB -0.523 40.257 40.800 -0.034 0.000 0.368 105 D HN 0.460 nan 8.370 nan 0.000 0.173 106 A N 3.932 126.745 122.820 -0.011 0.000 3.019 106 A HA 0.257 4.577 4.320 0.000 0.000 0.262 106 A C 0.723 178.301 177.584 -0.010 0.000 1.509 106 A CA 0.005 52.038 52.037 -0.008 0.000 1.159 106 A CB -0.033 18.964 19.000 -0.005 0.000 1.042 106 A HN 0.255 nan 8.150 nan 0.000 0.641 107 R N 0.242 120.734 120.500 -0.013 0.000 2.215 107 R HA 0.473 4.813 4.340 0.000 0.000 0.336 107 R C -0.662 175.631 176.300 -0.012 0.000 0.996 107 R CA -0.214 55.878 56.100 -0.014 0.000 0.847 107 R CB 1.468 31.756 30.300 -0.020 0.000 1.127 107 R HN 0.341 nan 8.270 nan 0.000 0.465 108 V N -0.536 119.372 119.914 -0.009 0.000 2.925 108 V HA 0.406 4.526 4.120 0.000 0.000 0.311 108 V C 0.101 176.191 176.094 -0.007 0.000 1.104 108 V CA -1.182 61.113 62.300 -0.008 0.000 0.954 108 V CB 2.069 33.889 31.823 -0.005 0.000 1.022 108 V HN 0.350 nan 8.190 nan 0.000 0.427 109 V N 3.780 123.690 119.914 -0.006 0.000 2.399 109 V HA 0.065 4.185 4.120 0.000 0.000 0.245 109 V C 1.059 177.151 176.094 -0.003 0.000 1.089 109 V CA 0.422 62.719 62.300 -0.004 0.000 1.196 109 V CB -1.230 30.591 31.823 -0.004 0.000 1.221 109 V HN 1.174 nan 8.190 nan 0.000 0.482 110 E N 5.012 125.211 120.200 -0.002 0.000 2.508 110 E HA -0.026 4.324 4.350 0.000 0.000 0.266 110 E C 0.687 177.286 176.600 -0.001 0.000 1.010 110 E CA -0.401 55.999 56.400 -0.001 0.000 0.955 110 E CB 0.703 30.404 29.700 0.001 0.000 0.946 110 E HN 0.613 nan 8.360 nan 0.000 0.454 111 R N 1.373 121.870 120.500 -0.005 0.000 2.890 111 R HA -0.086 4.254 4.340 0.000 0.000 0.271 111 R C -0.181 176.117 176.300 -0.003 0.000 0.983 111 R CA 0.257 56.351 56.100 -0.010 0.000 1.145 111 R CB 0.500 30.788 30.300 -0.021 0.000 1.050 111 R HN 0.654 nan 8.270 nan 0.000 0.465 112 K N 2.172 122.568 120.400 -0.007 0.000 2.270 112 K HA 0.256 4.576 4.320 0.000 0.000 0.255 112 K C -1.300 175.300 176.600 -0.000 0.000 0.936 112 K CA -0.597 55.695 56.287 0.008 0.000 0.809 112 K CB 1.545 34.052 32.500 0.013 0.000 1.131 112 K HN 0.405 nan 8.250 nan 0.000 0.427 113 K N 1.936 122.362 120.400 0.043 0.000 2.168 113 K HA 0.317 4.637 4.320 0.000 0.000 0.239 113 K C -0.642 176.078 176.600 0.200 0.000 0.999 113 K CA -0.546 55.802 56.287 0.102 0.000 0.900 113 K CB 0.489 33.120 32.500 0.218 0.000 1.111 113 K HN 0.491 nan 8.250 nan 0.000 0.452 114 Y N -0.930 119.351 120.300 -0.031 0.000 2.377 114 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 114 Y C 1.072 176.936 175.900 -0.060 0.000 1.108 114 Y CA -0.743 57.332 58.100 -0.041 0.000 1.308 114 Y CB 0.222 38.661 38.460 -0.034 0.000 1.216 114 Y HN 0.727 nan 8.280 nan 0.000 0.518 115 G N 2.877 111.701 108.800 0.040 0.000 2.225 115 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 115 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 115 G C -0.396 174.448 174.900 -0.094 0.000 1.060 115 G CA -0.355 44.690 45.100 -0.092 0.000 0.833 115 G HN 0.541 nan 8.290 nan 0.000 0.498 116 K N -0.126 120.236 120.400 -0.064 0.000 2.987 116 K HA 0.211 4.531 4.320 0.000 0.000 0.224 116 K C 1.036 177.645 176.600 0.015 0.000 1.209 116 K CA -0.732 55.539 56.287 -0.027 0.000 0.971 116 K CB 0.053 32.572 32.500 0.033 0.000 1.252 116 K HN 0.277 nan 8.250 nan 0.000 0.580 117 H N 1.419 120.501 119.070 0.021 0.000 2.365 117 H HA -0.231 4.325 4.556 0.000 0.000 0.279 117 H C -0.030 175.308 175.328 0.017 0.000 1.141 117 H CA 1.776 57.834 56.048 0.018 0.000 1.135 117 H CB 0.333 30.103 29.762 0.012 0.000 1.356 117 H HN 0.295 nan 8.280 nan 0.000 0.465 118 K N -1.314 119.174 120.400 0.146 0.000 3.309 118 K HA 0.453 4.773 4.320 0.000 0.000 0.187 118 K C 0.475 177.108 176.600 0.055 0.000 1.085 118 K CA 0.468 56.804 56.287 0.081 0.000 0.867 118 K CB 1.445 33.983 32.500 0.064 0.000 0.846 118 K HN 0.293 nan 8.250 nan 0.000 0.522 119 A N 0.561 123.411 122.820 0.051 0.000 3.810 119 A HA -0.315 4.005 4.320 0.000 0.000 0.245 119 A C 1.445 179.052 177.584 0.039 0.000 0.706 119 A CA 2.018 54.079 52.037 0.040 0.000 1.286 119 A CB -0.896 18.120 19.000 0.027 0.000 1.169 119 A HN 0.525 nan 8.150 nan 0.000 0.691 120 R N -2.564 117.960 120.500 0.040 0.000 2.702 120 R HA 0.167 4.507 4.340 0.000 0.000 0.223 120 R C 0.826 177.150 176.300 0.041 0.000 0.953 120 R CA -0.030 56.091 56.100 0.034 0.000 1.068 120 R CB 0.295 30.611 30.300 0.026 0.000 1.600 120 R HN 0.287 nan 8.270 nan 0.000 0.602 121 R N 2.802 123.338 120.500 0.059 0.000 2.605 121 R HA 0.218 4.558 4.340 0.000 0.000 0.271 121 R C -0.887 175.478 176.300 0.109 0.000 1.418 121 R CA 0.167 56.317 56.100 0.083 0.000 1.102 121 R CB -0.233 30.125 30.300 0.097 0.000 1.131 121 R HN 0.122 nan 8.270 nan 0.000 0.554 122 A N 6.796 129.655 122.820 0.065 0.000 2.425 122 A HA 0.331 4.651 4.320 0.000 0.000 0.249 122 A C -1.738 175.898 177.584 0.088 0.000 1.084 122 A CA -1.106 50.950 52.037 0.032 0.000 0.781 122 A CB -0.029 18.968 19.000 -0.005 0.000 1.019 122 A HN 0.592 nan 8.150 nan 0.000 0.490 123 P HA -0.026 nan 4.420 nan 0.000 0.270 123 P C -0.482 176.883 177.300 0.109 0.000 1.227 123 P CA -0.128 63.045 63.100 0.122 0.000 0.788 123 P CB 0.384 32.062 31.700 -0.037 0.000 0.926 124 Q N 0.650 120.531 119.800 0.136 0.000 2.297 124 Q HA 0.069 4.409 4.340 0.000 0.000 0.267 124 Q C -0.538 175.560 176.000 0.163 0.000 1.006 124 Q CA -0.209 55.671 55.803 0.128 0.000 0.896 124 Q CB -0.010 28.788 28.738 0.100 0.000 1.186 124 Q HN 0.462 nan 8.270 nan 0.000 0.392 125 Y N 2.927 123.238 120.300 0.018 0.000 2.425 125 Y HA -0.044 4.506 4.550 0.000 0.000 0.331 125 Y C 0.439 176.344 175.900 0.007 0.000 1.157 125 Y CA -0.033 58.072 58.100 0.008 0.000 1.372 125 Y CB 0.874 39.337 38.460 0.004 0.000 1.253 125 Y HN 0.765 nan 8.280 nan 0.000 0.536 126 S N 3.615 119.571 115.700 0.425 0.000 2.694 126 S HA 0.039 4.509 4.470 0.000 0.000 0.225 126 S C 1.078 175.667 174.600 -0.018 0.000 1.012 126 S CA 0.298 58.574 58.200 0.128 0.000 0.896 126 S CB 0.145 63.416 63.200 0.119 0.000 0.838 126 S HN 0.846 nan 8.310 nan 0.000 0.604 127 K N 0.222 120.682 120.400 0.100 0.000 3.467 127 K HA -0.227 4.093 4.320 0.000 0.000 0.375 127 K C 0.349 176.952 176.600 0.005 0.000 0.589 127 K CA 1.438 57.732 56.287 0.011 0.000 1.651 127 K CB -0.935 31.385 32.500 -0.300 0.000 1.135 127 K HN 0.450 nan 8.250 nan 0.000 0.459 128 R N 0.000 120.492 120.500 -0.014 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 128 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535