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 1khy_1_A DATA FIRST_RESID 4 DATA SEQUENCE DRLTNKFQLA LADAQSLALG HDNQFIEPLH LXSALLNQEG GSVSPLLTSA DATA SEQUENCE GINAGQLRTD INQALNRLPQ VXXXXXXXQP SQDLVRVLNL CDKLAQKRGD DATA SEQUENCE NFISSELFVL AALESRGTLA DILKAAGATT ANITQAIEQ 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.346 176.300 0.077 0.000 2.045 4 D CA 0.000 54.008 54.000 0.014 0.000 0.868 4 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 5 R N 0.253 120.802 120.500 0.082 0.000 2.334 5 R HA 0.392 4.731 4.340 -0.002 0.000 0.220 5 R C 0.080 176.522 176.300 0.236 0.000 0.917 5 R CA -0.029 56.185 56.100 0.190 0.000 1.073 5 R CB -0.108 30.239 30.300 0.077 0.000 1.056 5 R HN 0.123 nan 8.270 nan 0.000 0.506 6 L N 2.094 123.362 121.223 0.075 0.000 2.371 6 L HA 0.169 4.508 4.340 -0.002 0.000 0.272 6 L C 0.986 177.889 176.870 0.055 0.000 1.124 6 L CA -0.522 54.323 54.840 0.008 0.000 0.816 6 L CB 0.850 42.768 42.059 -0.235 0.000 1.129 6 L HN 0.154 nan 8.230 nan 0.000 0.448 7 T N -1.635 112.991 114.554 0.121 0.000 2.802 7 T HA 0.036 4.385 4.350 -0.002 0.000 0.305 7 T C 1.076 175.780 174.700 0.006 0.000 1.053 7 T CA -0.624 61.479 62.100 0.006 0.000 1.058 7 T CB 0.644 69.558 68.868 0.077 0.000 0.988 7 T HN 0.501 nan 8.240 nan 0.000 0.539 8 N N 0.790 119.456 118.700 -0.057 0.000 2.120 8 N HA -0.075 4.664 4.740 -0.002 0.000 0.188 8 N C 1.809 177.331 175.510 0.020 0.000 1.024 8 N CA 1.150 54.181 53.050 -0.032 0.000 0.852 8 N CB -0.252 38.200 38.487 -0.058 0.000 1.003 8 N HN 0.630 nan 8.380 nan 0.000 0.424 9 K N 0.114 120.533 120.400 0.032 0.000 2.057 9 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 9 K C 1.999 178.664 176.600 0.110 0.000 1.049 9 K CA 0.806 57.119 56.287 0.044 0.000 0.931 9 K CB -0.277 32.234 32.500 0.018 0.000 0.714 9 K HN 0.183 nan 8.250 nan 0.000 0.440 10 F N 2.104 122.033 119.950 -0.035 0.000 2.146 10 F HA -0.248 4.277 4.527 -0.002 0.000 0.298 10 F C 2.384 178.153 175.800 -0.051 0.000 1.096 10 F CA 0.998 58.973 58.000 -0.041 0.000 1.275 10 F CB 0.201 39.192 39.000 -0.016 0.000 1.008 10 F HN 0.109 nan 8.300 nan 0.000 0.480 11 Q N 0.490 120.383 119.800 0.155 0.000 2.084 11 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 11 Q C 2.222 178.248 176.000 0.044 0.000 0.978 11 Q CA 1.712 57.533 55.803 0.030 0.000 0.844 11 Q CB -0.241 28.488 28.738 -0.014 0.000 0.898 11 Q HN 0.495 nan 8.270 nan 0.000 0.426 12 L N 0.158 121.410 121.223 0.049 0.000 2.083 12 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 12 L C 2.474 179.364 176.870 0.034 0.000 1.083 12 L CA 0.891 55.748 54.840 0.028 0.000 0.752 12 L CB -0.531 41.539 42.059 0.018 0.000 0.899 12 L HN 0.224 nan 8.230 nan 0.000 0.433 13 A N -0.110 122.746 122.820 0.060 0.000 1.930 13 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 13 A C 2.258 179.866 177.584 0.040 0.000 1.175 13 A CA 1.144 53.202 52.037 0.036 0.000 0.627 13 A CB -0.543 18.459 19.000 0.004 0.000 0.815 13 A HN 0.334 nan 8.150 nan 0.000 0.443 14 L N -0.777 120.491 121.223 0.075 0.000 2.046 14 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 14 L C 3.118 179.993 176.870 0.008 0.000 1.077 14 L CA 1.106 55.967 54.840 0.034 0.000 0.747 14 L CB -0.487 41.574 42.059 0.003 0.000 0.896 14 L HN 0.452 nan 8.230 nan 0.000 0.432 15 A N -0.603 122.221 122.820 0.007 0.000 1.902 15 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 15 A C 2.132 179.715 177.584 -0.002 0.000 1.181 15 A CA 2.038 54.073 52.037 -0.003 0.000 0.623 15 A CB -0.658 18.340 19.000 -0.003 0.000 0.818 15 A HN 0.507 nan 8.150 nan 0.000 0.443 16 D N -0.016 120.388 120.400 0.006 0.000 2.144 16 D HA -0.069 4.570 4.640 -0.002 0.000 0.200 16 D C 2.081 178.390 176.300 0.015 0.000 0.978 16 D CA 1.215 55.220 54.000 0.009 0.000 0.833 16 D CB -0.056 40.751 40.800 0.013 0.000 0.961 16 D HN 0.341 nan 8.370 nan 0.000 0.470 17 A N 0.919 123.749 122.820 0.017 0.000 1.933 17 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 17 A C 2.223 179.789 177.584 -0.030 0.000 1.175 17 A CA 1.738 53.796 52.037 0.035 0.000 0.628 17 A CB -0.765 18.261 19.000 0.042 0.000 0.814 17 A HN 0.384 nan 8.150 nan 0.000 0.444 18 Q N -0.223 119.553 119.800 -0.040 0.000 2.084 18 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 18 Q C 2.167 178.123 176.000 -0.073 0.000 0.978 18 Q CA 1.870 57.630 55.803 -0.072 0.000 0.844 18 Q CB -0.149 28.563 28.738 -0.044 0.000 0.898 18 Q HN 0.599 nan 8.270 nan 0.000 0.426 19 S N 0.730 116.408 115.700 -0.035 0.000 2.382 19 S HA -0.100 4.369 4.470 -0.002 0.000 0.228 19 S C 1.888 176.483 174.600 -0.009 0.000 1.027 19 S CA 0.967 59.155 58.200 -0.021 0.000 0.991 19 S CB -0.193 63.004 63.200 -0.005 0.000 0.823 19 S HN 0.349 nan 8.310 nan 0.000 0.469 20 L N 1.164 122.393 121.223 0.010 0.000 2.017 20 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 20 L C 2.853 179.752 176.870 0.048 0.000 1.073 20 L CA 1.238 56.125 54.840 0.079 0.000 0.745 20 L CB -0.792 41.368 42.059 0.169 0.000 0.894 20 L HN 0.320 nan 8.230 nan 0.000 0.432 21 A N 0.116 122.807 122.820 -0.215 0.000 1.883 21 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 21 A C 2.324 179.846 177.584 -0.103 0.000 1.186 21 A CA 1.822 53.604 52.037 -0.425 0.000 0.624 21 A CB -0.813 17.775 19.000 -0.686 0.000 0.822 21 A HN 0.419 nan 8.150 nan 0.000 0.444 22 L N -0.581 120.594 121.223 -0.081 0.000 1.994 22 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 22 L C 2.490 179.365 176.870 0.008 0.000 1.071 22 L CA 1.757 56.575 54.840 -0.037 0.000 0.745 22 L CB -0.703 41.332 42.059 -0.040 0.000 0.892 22 L HN 0.410 nan 8.230 nan 0.000 0.431 23 G N -2.202 106.612 108.800 0.023 0.000 2.448 23 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.219 23 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.219 23 G C 1.223 176.157 174.900 0.055 0.000 1.127 23 G CA 1.008 46.125 45.100 0.029 0.000 0.766 23 G HN 0.648 nan 8.290 nan 0.000 0.552 24 H N -0.421 118.668 119.070 0.031 0.000 2.529 24 H HA 0.178 4.733 4.556 -0.002 0.000 0.277 24 H C 0.275 175.629 175.328 0.043 0.000 1.004 24 H CA -0.223 55.859 56.048 0.056 0.000 1.167 24 H CB 0.368 30.201 29.762 0.119 0.000 1.445 24 H HN 0.098 nan 8.280 nan 0.000 0.554 25 D N 0.485 120.975 120.400 0.151 0.000 2.870 25 D HA -0.200 4.439 4.640 -0.002 0.000 0.228 25 D C -1.037 175.306 176.300 0.072 0.000 1.147 25 D CA 0.518 54.569 54.000 0.085 0.000 0.757 25 D CB -1.537 39.312 40.800 0.081 0.000 1.091 25 D HN 0.485 nan 8.370 nan 0.000 0.429 26 N N 0.556 119.296 118.700 0.065 0.000 2.498 26 N HA 0.139 4.878 4.740 -0.002 0.000 0.287 26 N C 1.247 176.726 175.510 -0.051 0.000 1.097 26 N CA -0.294 52.785 53.050 0.047 0.000 0.973 26 N CB 1.405 39.976 38.487 0.139 0.000 1.153 26 N HN 0.228 nan 8.380 nan 0.000 0.472 27 Q N 1.186 120.926 119.800 -0.101 0.000 2.187 27 Q HA 0.075 4.414 4.340 -0.002 0.000 0.199 27 Q C -0.569 175.092 176.000 -0.565 0.000 0.957 27 Q CA 1.115 56.698 55.803 -0.366 0.000 0.857 27 Q CB 0.278 28.717 28.738 -0.498 0.000 0.929 27 Q HN 0.499 nan 8.270 nan 0.000 0.453 28 F N -0.043 119.914 119.950 0.011 0.000 2.546 28 F HA 0.443 4.970 4.527 -0.001 0.000 0.320 28 F C -0.346 175.457 175.800 0.006 0.000 1.076 28 F CA -1.180 56.827 58.000 0.013 0.000 0.928 28 F CB 1.365 40.390 39.000 0.042 0.000 1.189 28 F HN -0.170 nan 8.300 nan 0.000 0.465 29 I N 3.158 123.833 120.570 0.174 0.000 2.396 29 I HA 0.183 4.352 4.170 -0.002 0.000 0.289 29 I C 0.007 176.301 176.117 0.295 0.000 1.056 29 I CA -0.158 61.195 61.300 0.088 0.000 1.365 29 I CB 0.424 38.440 38.000 0.027 0.000 1.407 29 I HN 0.511 nan 8.210 nan 0.000 0.509 30 E N 7.519 128.041 120.200 0.536 0.000 2.249 30 E HA 0.310 4.659 4.350 -0.002 0.000 0.263 30 E C -1.845 174.900 176.600 0.242 0.000 0.950 30 E CA -1.879 54.696 56.400 0.291 0.000 0.827 30 E CB 1.201 31.008 29.700 0.178 0.000 1.220 30 E HN 0.217 nan 8.360 nan 0.000 0.411 31 P HA -0.124 nan 4.420 nan 0.000 0.217 31 P C 1.405 178.879 177.300 0.289 0.000 1.148 31 P CA 1.154 64.461 63.100 0.345 0.000 0.828 31 P CB 0.207 32.067 31.700 0.266 0.000 0.783 32 L N -1.693 119.593 121.223 0.105 0.000 2.042 32 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 32 L C 2.657 179.512 176.870 -0.026 0.000 1.076 32 L CA 1.533 56.370 54.840 -0.005 0.000 0.749 32 L CB -1.075 40.893 42.059 -0.153 0.000 0.893 32 L HN 0.199 nan 8.230 nan 0.000 0.432 33 H N -0.584 118.531 119.070 0.075 0.000 2.353 33 H HA -0.084 4.471 4.556 -0.002 0.000 0.300 33 H C 1.180 176.524 175.328 0.027 0.000 1.090 33 H CA 0.749 56.827 56.048 0.049 0.000 1.327 33 H CB -0.251 29.538 29.762 0.045 0.000 1.383 33 H HN 0.107 nan 8.280 nan 0.000 0.508 37 A N 2.432 125.273 122.820 0.035 0.000 1.883 37 A HA 0.101 4.420 4.320 -0.002 0.000 0.217 37 A C 1.941 179.518 177.584 -0.012 0.000 1.186 37 A CA 1.787 53.833 52.037 0.015 0.000 0.624 37 A CB -1.051 17.954 19.000 0.009 0.000 0.822 37 A HN 0.573 nan 8.150 nan 0.000 0.444 38 L N -0.769 120.431 121.223 -0.039 0.000 2.083 38 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 38 L C 2.519 179.376 176.870 -0.022 0.000 1.083 38 L CA 1.012 55.816 54.840 -0.059 0.000 0.752 38 L CB -0.499 41.501 42.059 -0.097 0.000 0.899 38 L HN 0.382 nan 8.230 nan 0.000 0.433 39 L N -0.531 120.694 121.223 0.004 0.000 2.141 39 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 39 L C 1.811 178.685 176.870 0.006 0.000 1.094 39 L CA 0.844 55.690 54.840 0.009 0.000 0.763 39 L CB -0.381 41.691 42.059 0.021 0.000 0.908 39 L HN 0.350 nan 8.230 nan 0.000 0.437 40 N N -0.095 118.610 118.700 0.007 0.000 2.336 40 N HA -0.042 4.697 4.740 -0.002 0.000 0.189 40 N C 0.386 175.896 175.510 0.001 0.000 1.113 40 N CA 0.160 53.215 53.050 0.008 0.000 0.858 40 N CB 0.336 38.832 38.487 0.015 0.000 0.970 40 N HN 0.380 nan 8.380 nan 0.000 0.471 41 Q N 1.843 121.639 119.800 -0.006 0.000 2.344 41 Q HA 0.006 4.345 4.340 -0.002 0.000 0.253 41 Q C -0.207 175.788 176.000 -0.009 0.000 1.050 41 Q CA -0.262 55.535 55.803 -0.010 0.000 0.912 41 Q CB 0.526 29.251 28.738 -0.020 0.000 1.258 41 Q HN 0.048 nan 8.270 nan 0.000 0.443 42 E N 2.965 123.162 120.200 -0.005 0.000 2.465 42 E HA -0.023 4.326 4.350 -0.002 0.000 0.260 42 E C 0.505 177.101 176.600 -0.006 0.000 0.980 42 E CA 1.350 57.748 56.400 -0.004 0.000 0.927 42 E CB 0.389 30.087 29.700 -0.003 0.000 0.934 42 E HN 0.959 nan 8.360 nan 0.000 0.459 43 G N 3.239 112.035 108.800 -0.006 0.000 2.162 43 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 43 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 43 G C 0.610 175.504 174.900 -0.011 0.000 0.976 43 G CA 0.346 45.442 45.100 -0.007 0.000 0.655 43 G HN 0.820 nan 8.290 nan 0.000 0.533 44 G N -0.553 108.239 108.800 -0.014 0.000 2.569 44 G HA2 0.493 4.452 3.960 -0.002 0.000 0.249 44 G HA3 0.493 4.452 3.960 -0.002 0.000 0.249 44 G C 1.031 175.917 174.900 -0.023 0.000 1.216 44 G CA 0.776 45.862 45.100 -0.024 0.000 0.845 44 G HN 0.567 nan 8.290 nan 0.000 0.568 45 S N -0.067 115.614 115.700 -0.032 0.000 2.446 45 S HA -0.071 4.398 4.470 -0.002 0.000 0.225 45 S C 2.619 177.205 174.600 -0.024 0.000 1.016 45 S CA 0.394 58.579 58.200 -0.025 0.000 0.943 45 S CB 0.037 63.221 63.200 -0.025 0.000 0.786 45 S HN 0.353 nan 8.310 nan 0.000 0.508 46 V N 1.887 121.780 119.914 -0.035 0.000 2.255 46 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 46 V C 2.456 178.546 176.094 -0.008 0.000 1.051 46 V CA 2.002 64.289 62.300 -0.020 0.000 1.018 46 V CB -0.989 30.823 31.823 -0.018 0.000 0.641 46 V HN 0.421 nan 8.190 nan 0.000 0.445 47 S N 0.360 116.056 115.700 -0.007 0.000 2.353 47 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 47 S C 0.205 174.803 174.600 -0.003 0.000 1.035 47 S CA 2.110 60.309 58.200 -0.003 0.000 1.025 47 S CB -1.372 61.826 63.200 -0.002 0.000 0.902 47 S HN 0.599 nan 8.310 nan 0.000 0.440 48 P HA -0.049 nan 4.420 nan 0.000 0.218 48 P C 1.639 178.938 177.300 -0.003 0.000 1.149 48 P CA 0.779 63.877 63.100 -0.003 0.000 0.817 48 P CB -0.069 31.629 31.700 -0.003 0.000 0.785 49 L N -0.349 120.872 121.223 -0.004 0.000 2.017 49 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 49 L C 2.650 179.518 176.870 -0.003 0.000 1.073 49 L CA 1.698 56.536 54.840 -0.003 0.000 0.745 49 L CB -1.327 40.730 42.059 -0.005 0.000 0.894 49 L HN -0.195 nan 8.230 nan 0.000 0.432 50 L N -1.270 119.951 121.223 -0.003 0.000 2.017 50 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 50 L C 2.388 179.256 176.870 -0.003 0.000 1.073 50 L CA 1.857 56.695 54.840 -0.004 0.000 0.745 50 L CB -1.063 40.995 42.059 -0.002 0.000 0.894 50 L HN 0.276 nan 8.230 nan 0.000 0.432 51 T N -1.432 113.121 114.554 -0.002 0.000 2.759 51 T HA -0.226 4.123 4.350 -0.002 0.000 0.269 51 T C 2.124 176.823 174.700 -0.002 0.000 1.042 51 T CA 1.758 63.857 62.100 -0.002 0.000 1.140 51 T CB -0.210 68.657 68.868 -0.001 0.000 0.864 51 T HN 0.308 nan 8.240 nan 0.000 0.455 52 S N 0.852 116.551 115.700 -0.002 0.000 2.402 52 S HA 0.069 4.538 4.470 -0.002 0.000 0.229 52 S C 2.123 176.722 174.600 -0.002 0.000 1.021 52 S CA 0.955 59.154 58.200 -0.001 0.000 0.974 52 S CB -0.336 62.863 63.200 -0.001 0.000 0.800 52 S HN 0.508 nan 8.310 nan 0.000 0.484 53 A N -0.205 122.613 122.820 -0.003 0.000 2.238 53 A HA 0.494 4.813 4.320 -0.002 0.000 0.208 53 A C 1.573 179.154 177.584 -0.005 0.000 1.177 53 A CA 0.791 52.825 52.037 -0.005 0.000 0.804 53 A CB -0.994 18.002 19.000 -0.007 0.000 0.823 53 A HN 1.369 nan 8.150 nan 0.000 0.482 54 G N -0.933 107.865 108.800 -0.004 0.000 2.137 54 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.237 54 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.237 54 G C -0.068 174.829 174.900 -0.004 0.000 1.002 54 G CA 0.269 45.367 45.100 -0.004 0.000 0.702 54 G HN 0.463 nan 8.290 nan 0.000 0.515 55 I N 0.182 120.749 120.570 -0.005 0.000 2.404 55 I HA 0.266 4.435 4.170 -0.002 0.000 0.293 55 I C 0.328 176.443 176.117 -0.003 0.000 0.992 55 I CA -1.062 60.235 61.300 -0.005 0.000 1.149 55 I CB 1.663 39.659 38.000 -0.007 0.000 1.315 55 I HN 0.085 nan 8.210 nan 0.000 0.446 56 N N 4.523 123.222 118.700 -0.002 0.000 2.400 56 N HA 0.185 4.924 4.740 -0.002 0.000 0.267 56 N C 0.932 176.442 175.510 0.001 0.000 1.208 56 N CA 0.136 53.185 53.050 -0.001 0.000 0.951 56 N CB 1.127 39.614 38.487 -0.000 0.000 1.227 56 N HN 0.750 nan 8.380 nan 0.000 0.488 57 A N 3.069 125.890 122.820 0.002 0.000 1.972 57 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 57 A C 2.056 179.643 177.584 0.005 0.000 1.169 57 A CA 1.708 53.747 52.037 0.004 0.000 0.635 57 A CB -0.990 18.013 19.000 0.004 0.000 0.810 57 A HN 0.696 nan 8.150 nan 0.000 0.446 58 G N -0.972 107.831 108.800 0.004 0.000 2.433 58 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.216 58 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.216 58 G C 1.620 176.523 174.900 0.006 0.000 1.186 58 G CA 1.051 46.154 45.100 0.005 0.000 0.779 58 G HN 0.522 nan 8.290 nan 0.000 0.543 59 Q N -0.165 119.638 119.800 0.004 0.000 2.291 59 Q HA -0.010 4.329 4.340 -0.002 0.000 0.205 59 Q C 2.458 178.460 176.000 0.005 0.000 0.970 59 Q CA 0.745 56.551 55.803 0.004 0.000 0.876 59 Q CB -0.198 28.541 28.738 0.002 0.000 0.935 59 Q HN 0.399 nan 8.270 nan 0.000 0.455 60 L N 1.828 123.055 121.223 0.005 0.000 2.027 60 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 60 L C 2.688 179.564 176.870 0.010 0.000 1.074 60 L CA 2.075 56.918 54.840 0.006 0.000 0.745 60 L CB -0.525 41.538 42.059 0.007 0.000 0.898 60 L HN 0.269 nan 8.230 nan 0.000 0.433 61 R N -2.249 118.259 120.500 0.013 0.000 2.152 61 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 61 R C 1.743 178.053 176.300 0.017 0.000 1.117 61 R CA 1.702 57.813 56.100 0.017 0.000 0.981 61 R CB -1.322 28.989 30.300 0.018 0.000 0.870 61 R HN 0.251 nan 8.270 nan 0.000 0.451 62 T N 1.447 116.009 114.554 0.014 0.000 2.770 62 T HA -0.081 4.268 4.350 -0.002 0.000 0.263 62 T C 1.225 175.932 174.700 0.012 0.000 1.039 62 T CA 1.499 63.607 62.100 0.014 0.000 1.142 62 T CB -0.231 68.643 68.868 0.011 0.000 0.868 62 T HN 0.324 nan 8.240 nan 0.000 0.435 63 D N 0.883 121.287 120.400 0.007 0.000 2.178 63 D HA 0.017 4.656 4.640 -0.002 0.000 0.202 63 D C 2.075 178.374 176.300 -0.001 0.000 0.974 63 D CA 0.769 54.771 54.000 0.003 0.000 0.841 63 D CB -0.115 40.685 40.800 -0.001 0.000 0.953 63 D HN 0.369 nan 8.370 nan 0.000 0.478 64 I N 1.174 121.745 120.570 0.002 0.000 2.315 64 I HA -0.201 3.967 4.170 -0.002 0.000 0.248 64 I C 2.153 178.264 176.117 -0.009 0.000 1.117 64 I CA 0.590 61.886 61.300 -0.006 0.000 1.404 64 I CB -0.144 37.860 38.000 0.006 0.000 1.071 64 I HN -0.078 nan 8.210 nan 0.000 0.419 65 N N 0.644 119.352 118.700 0.013 0.000 2.188 65 N HA -0.183 4.556 4.740 -0.002 0.000 0.184 65 N C 1.853 177.384 175.510 0.036 0.000 1.018 65 N CA 1.212 54.283 53.050 0.036 0.000 0.858 65 N CB -0.119 38.399 38.487 0.051 0.000 0.989 65 N HN 0.477 nan 8.380 nan 0.000 0.426 66 Q N 0.315 120.127 119.800 0.020 0.000 2.084 66 Q HA -0.015 4.324 4.340 -0.002 0.000 0.202 66 Q C 2.061 178.060 176.000 -0.002 0.000 0.978 66 Q CA 1.541 57.355 55.803 0.017 0.000 0.844 66 Q CB -0.090 28.654 28.738 0.010 0.000 0.898 66 Q HN 0.363 nan 8.270 nan 0.000 0.426 67 A N 0.621 123.428 122.820 -0.021 0.000 1.930 67 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 67 A C 2.025 179.556 177.584 -0.088 0.000 1.175 67 A CA 0.936 52.947 52.037 -0.045 0.000 0.627 67 A CB -0.587 18.384 19.000 -0.047 0.000 0.815 67 A HN 0.289 nan 8.150 nan 0.000 0.443 68 L N -0.145 121.006 121.223 -0.120 0.000 2.083 68 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 68 L C 1.877 178.567 176.870 -0.299 0.000 1.083 68 L CA 1.096 55.785 54.840 -0.251 0.000 0.752 68 L CB -0.601 41.325 42.059 -0.222 0.000 0.899 68 L HN 0.359 nan 8.230 nan 0.000 0.433 69 N N 0.237 118.894 118.700 -0.072 0.000 2.453 69 N HA -0.119 4.620 4.740 -0.002 0.000 0.183 69 N C 1.625 177.145 175.510 0.017 0.000 1.041 69 N CA 0.882 53.970 53.050 0.063 0.000 0.900 69 N CB -0.112 38.452 38.487 0.129 0.000 0.961 69 N HN 0.373 nan 8.380 nan 0.000 0.443 70 R N -0.245 120.237 120.500 -0.030 0.000 2.280 70 R HA 0.228 4.567 4.340 -0.002 0.000 0.195 70 R C 0.322 176.609 176.300 -0.021 0.000 0.935 70 R CA -0.124 55.968 56.100 -0.013 0.000 1.033 70 R CB 0.294 30.586 30.300 -0.013 0.000 0.964 70 R HN 0.125 nan 8.270 nan 0.000 0.489 71 L N 2.388 123.575 121.223 -0.060 0.000 2.467 71 L HA 0.156 4.495 4.340 -0.002 0.000 0.270 71 L C -1.965 174.909 176.870 0.007 0.000 1.205 71 L CA -1.879 52.942 54.840 -0.031 0.000 0.828 71 L CB -0.016 42.010 42.059 -0.054 0.000 1.101 71 L HN -0.226 nan 8.230 nan 0.000 0.479 72 P HA 0.117 nan 4.420 nan 0.000 0.269 72 P C -1.169 176.167 177.300 0.059 0.000 1.209 72 P CA -0.143 62.989 63.100 0.054 0.000 0.776 72 P CB 0.548 32.292 31.700 0.073 0.000 0.876 73 Q N 0.265 120.098 119.800 0.056 0.000 2.387 73 Q HA 0.636 4.975 4.340 -0.002 0.000 0.273 73 Q C -0.572 175.449 176.000 0.035 0.000 1.089 73 Q CA -1.059 54.779 55.803 0.058 0.000 0.824 73 Q CB 2.310 31.099 28.738 0.084 0.000 1.367 73 Q HN 0.313 nan 8.270 nan 0.000 0.443 83 P HA -0.007 nan 4.420 nan 0.000 0.271 83 P C 0.279 177.700 177.300 0.201 0.000 1.216 83 P CA 0.704 63.887 63.100 0.138 0.000 0.771 83 P CB 1.303 33.049 31.700 0.077 0.000 0.864 84 S N 1.892 117.702 115.700 0.184 0.000 2.600 84 S HA 0.028 4.497 4.470 -0.002 0.000 0.265 84 S C 1.361 175.949 174.600 -0.020 0.000 1.325 84 S CA -0.204 58.002 58.200 0.009 0.000 1.002 84 S CB 0.789 63.954 63.200 -0.058 0.000 0.921 84 S HN 0.410 nan 8.310 nan 0.000 0.554 85 Q N 0.594 120.332 119.800 -0.104 0.000 2.224 85 Q HA -0.103 4.236 4.340 -0.002 0.000 0.203 85 Q C 1.237 177.222 176.000 -0.025 0.000 0.970 85 Q CA 1.905 57.676 55.803 -0.053 0.000 0.865 85 Q CB -0.576 28.115 28.738 -0.077 0.000 0.922 85 Q HN 0.803 nan 8.270 nan 0.000 0.445 86 D N -0.182 120.196 120.400 -0.036 0.000 2.092 86 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 86 D C 1.773 178.106 176.300 0.055 0.000 0.994 86 D CA 1.287 55.289 54.000 0.002 0.000 0.828 86 D CB -0.234 40.568 40.800 0.004 0.000 0.963 86 D HN 0.289 nan 8.370 nan 0.000 0.450 87 L N 0.896 122.168 121.223 0.081 0.000 2.046 87 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 87 L C 2.319 179.253 176.870 0.107 0.000 1.077 87 L CA 1.257 56.177 54.840 0.133 0.000 0.747 87 L CB -0.497 41.641 42.059 0.133 0.000 0.896 87 L HN -0.143 nan 8.230 nan 0.000 0.432 88 V N 0.124 120.076 119.914 0.064 0.000 2.332 88 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 88 V C 2.784 178.906 176.094 0.047 0.000 1.055 88 V CA 2.153 64.480 62.300 0.045 0.000 1.038 88 V CB -0.806 31.033 31.823 0.026 0.000 0.651 88 V HN 0.559 nan 8.190 nan 0.000 0.450 89 R N 0.036 120.561 120.500 0.042 0.000 2.080 89 R HA -0.151 4.188 4.340 -0.002 0.000 0.236 89 R C 2.197 178.531 176.300 0.057 0.000 1.137 89 R CA 2.058 58.179 56.100 0.036 0.000 0.943 89 R CB -0.464 29.847 30.300 0.019 0.000 0.846 89 R HN 0.361 nan 8.270 nan 0.000 0.431 90 V N 1.429 121.396 119.914 0.087 0.000 2.343 90 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 90 V C 2.369 178.566 176.094 0.172 0.000 1.051 90 V CA 1.718 64.088 62.300 0.117 0.000 1.036 90 V CB -0.436 31.488 31.823 0.169 0.000 0.654 90 V HN 0.359 nan 8.190 nan 0.000 0.451 91 L N 0.132 121.462 121.223 0.179 0.000 2.141 91 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 91 L C 2.405 179.325 176.870 0.083 0.000 1.094 91 L CA 1.197 56.124 54.840 0.145 0.000 0.763 91 L CB -0.684 41.412 42.059 0.061 0.000 0.908 91 L HN 0.381 nan 8.230 nan 0.000 0.437 92 N N 0.117 118.854 118.700 0.061 0.000 2.188 92 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 92 N C 1.729 177.267 175.510 0.045 0.000 1.018 92 N CA 0.968 54.041 53.050 0.039 0.000 0.858 92 N CB -0.227 38.276 38.487 0.027 0.000 0.989 92 N HN 0.163 nan 8.380 nan 0.000 0.426 93 L N 0.592 121.848 121.223 0.055 0.000 2.156 93 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 93 L C 2.011 178.923 176.870 0.070 0.000 1.095 93 L CA 1.269 56.138 54.840 0.048 0.000 0.770 93 L CB -0.736 41.342 42.059 0.033 0.000 0.914 93 L HN 0.109 nan 8.230 nan 0.000 0.439 94 C N -0.137 119.233 119.300 0.116 0.000 2.413 94 C HA -0.179 4.280 4.460 -0.002 0.000 0.276 94 C C 2.502 177.561 174.990 0.116 0.000 1.248 94 C CA 1.108 60.225 59.018 0.164 0.000 1.742 94 C CB -1.050 26.863 27.740 0.288 0.000 2.017 94 C HN 0.717 nan 8.230 nan 0.000 0.481 95 D N 0.577 121.024 120.400 0.079 0.000 2.104 95 D HA -0.191 4.448 4.640 -0.002 0.000 0.194 95 D C 2.138 178.460 176.300 0.037 0.000 0.994 95 D CA 1.610 55.639 54.000 0.048 0.000 0.830 95 D CB -0.133 40.682 40.800 0.025 0.000 0.959 95 D HN 0.226 nan 8.370 nan 0.000 0.452 96 K N -0.131 120.289 120.400 0.033 0.000 2.097 96 K HA -0.005 4.314 4.320 -0.002 0.000 0.206 96 K C 2.166 178.781 176.600 0.025 0.000 1.049 96 K CA 0.913 57.214 56.287 0.022 0.000 0.933 96 K CB -0.451 32.060 32.500 0.018 0.000 0.717 96 K HN 0.250 nan 8.250 nan 0.000 0.442 97 L N -0.377 120.868 121.223 0.037 0.000 2.093 97 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 97 L C 2.347 179.241 176.870 0.040 0.000 1.085 97 L CA 1.229 56.091 54.840 0.037 0.000 0.755 97 L CB -0.534 41.553 42.059 0.047 0.000 0.904 97 L HN 0.250 nan 8.230 nan 0.000 0.435 98 A N -0.536 122.316 122.820 0.053 0.000 1.902 98 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 98 A C 2.245 179.841 177.584 0.019 0.000 1.181 98 A CA 1.840 53.907 52.037 0.049 0.000 0.623 98 A CB -0.551 18.488 19.000 0.066 0.000 0.818 98 A HN 0.502 nan 8.150 nan 0.000 0.443 99 Q N -0.122 119.684 119.800 0.011 0.000 2.050 99 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 99 Q C 1.938 177.938 176.000 -0.002 0.000 0.980 99 Q CA 1.900 57.700 55.803 -0.004 0.000 0.840 99 Q CB -0.149 28.587 28.738 -0.004 0.000 0.898 99 Q HN 0.671 nan 8.270 nan 0.000 0.424 100 K N -0.080 120.324 120.400 0.005 0.000 2.097 100 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 100 K C 2.084 178.686 176.600 0.005 0.000 1.049 100 K CA 1.306 57.596 56.287 0.004 0.000 0.933 100 K CB -0.030 32.474 32.500 0.007 0.000 0.717 100 K HN 0.209 nan 8.250 nan 0.000 0.442 101 R N -0.288 120.218 120.500 0.010 0.000 2.276 101 R HA 0.016 4.355 4.340 -0.002 0.000 0.203 101 R C 0.900 177.204 176.300 0.006 0.000 1.017 101 R CA 0.632 56.739 56.100 0.011 0.000 1.010 101 R CB 0.193 30.505 30.300 0.021 0.000 0.900 101 R HN 0.367 nan 8.270 nan 0.000 0.469 102 G N 2.121 110.920 108.800 -0.001 0.000 2.182 102 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.248 102 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.248 102 G C -0.698 174.193 174.900 -0.016 0.000 1.042 102 G CA -0.048 45.045 45.100 -0.012 0.000 0.775 102 G HN 0.251 nan 8.290 nan 0.000 0.501 103 D N -0.368 120.028 120.400 -0.008 0.000 2.255 103 D HA 0.237 4.876 4.640 -0.002 0.000 0.249 103 D C 1.362 177.618 176.300 -0.074 0.000 1.078 103 D CA -0.701 53.297 54.000 -0.004 0.000 0.896 103 D CB 0.890 41.716 40.800 0.044 0.000 1.194 103 D HN 0.032 nan 8.370 nan 0.000 0.429 104 N N 1.131 119.753 118.700 -0.129 0.000 2.188 104 N HA -0.079 4.660 4.740 -0.002 0.000 0.184 104 N C -0.246 174.837 175.510 -0.713 0.000 1.018 104 N CA 0.912 53.706 53.050 -0.425 0.000 0.858 104 N CB 0.202 38.402 38.487 -0.479 0.000 0.989 104 N HN 0.298 nan 8.380 nan 0.000 0.426 105 F N -0.339 119.633 119.950 0.037 0.000 2.611 105 F HA 0.517 5.043 4.527 -0.001 0.000 0.324 105 F C 0.137 175.981 175.800 0.073 0.000 1.061 105 F CA -0.998 57.029 58.000 0.046 0.000 0.954 105 F CB 1.352 40.380 39.000 0.047 0.000 1.301 105 F HN -0.304 nan 8.300 nan 0.000 0.482 106 I N 2.036 122.784 120.570 0.296 0.000 2.301 106 I HA 0.236 4.405 4.170 -0.002 0.000 0.292 106 I C 0.012 176.371 176.117 0.404 0.000 1.046 106 I CA -0.229 61.234 61.300 0.271 0.000 1.282 106 I CB 0.568 38.679 38.000 0.186 0.000 1.409 106 I HN 0.600 nan 8.210 nan 0.000 0.484 107 S N 3.259 119.159 115.700 0.335 0.000 2.713 107 S HA 0.324 4.793 4.470 -0.002 0.000 0.283 107 S C 1.035 175.700 174.600 0.108 0.000 1.161 107 S CA -0.729 57.629 58.200 0.263 0.000 0.999 107 S CB 1.783 65.067 63.200 0.140 0.000 1.039 107 S HN 0.544 nan 8.310 nan 0.000 0.548 108 S N 1.113 116.703 115.700 -0.183 0.000 2.383 108 S HA -0.150 4.319 4.470 -0.002 0.000 0.229 108 S C 1.645 176.118 174.600 -0.211 0.000 1.030 108 S CA 1.914 59.795 58.200 -0.531 0.000 1.002 108 S CB -0.684 62.295 63.200 -0.368 0.000 0.829 108 S HN 0.850 nan 8.310 nan 0.000 0.467 109 E N 1.592 121.752 120.200 -0.067 0.000 2.118 109 E HA -0.076 4.273 4.350 -0.002 0.000 0.195 109 E C 1.887 178.503 176.600 0.027 0.000 0.992 109 E CA 0.761 57.156 56.400 -0.009 0.000 0.804 109 E CB -0.429 29.276 29.700 0.007 0.000 0.741 109 E HN 0.438 nan 8.360 nan 0.000 0.458 110 L N -0.179 121.085 121.223 0.069 0.000 2.131 110 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 110 L C 2.223 179.170 176.870 0.128 0.000 1.092 110 L CA 0.782 55.686 54.840 0.106 0.000 0.759 110 L CB -0.390 41.769 42.059 0.165 0.000 0.903 110 L HN 0.154 nan 8.230 nan 0.000 0.435 111 F N 0.725 120.672 119.950 -0.005 0.000 2.161 111 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 111 F C 2.227 178.023 175.800 -0.006 0.000 1.089 111 F CA 1.471 59.480 58.000 0.016 0.000 1.282 111 F CB -0.308 38.628 39.000 -0.108 0.000 1.010 111 F HN -0.240 nan 8.300 nan 0.000 0.485 112 V N 0.347 120.211 119.914 -0.084 0.000 2.295 112 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 112 V C 2.373 178.360 176.094 -0.177 0.000 1.049 112 V CA 1.829 64.031 62.300 -0.163 0.000 1.024 112 V CB -0.976 30.819 31.823 -0.046 0.000 0.648 112 V HN 0.437 nan 8.190 nan 0.000 0.447 113 L N 0.878 122.043 121.223 -0.097 0.000 2.017 113 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 113 L C 2.456 179.267 176.870 -0.099 0.000 1.073 113 L CA 2.399 57.194 54.840 -0.074 0.000 0.745 113 L CB -1.014 41.029 42.059 -0.027 0.000 0.894 113 L HN 0.220 nan 8.230 nan 0.000 0.432 114 A N -0.576 122.181 122.820 -0.105 0.000 1.902 114 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 114 A C 2.438 179.913 177.584 -0.183 0.000 1.181 114 A CA 1.779 53.758 52.037 -0.097 0.000 0.623 114 A CB -1.153 17.835 19.000 -0.019 0.000 0.818 114 A HN 0.578 nan 8.150 nan 0.000 0.443 115 A N -0.444 122.151 122.820 -0.375 0.000 1.902 115 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 115 A C 2.167 179.622 177.584 -0.214 0.000 1.181 115 A CA 1.404 53.202 52.037 -0.399 0.000 0.623 115 A CB -0.580 17.998 19.000 -0.704 0.000 0.818 115 A HN 0.511 nan 8.150 nan 0.000 0.443 116 L N -0.346 120.768 121.223 -0.181 0.000 2.131 116 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 116 L C 1.659 178.480 176.870 -0.081 0.000 1.092 116 L CA 1.789 56.563 54.840 -0.111 0.000 0.759 116 L CB -0.285 41.720 42.059 -0.089 0.000 0.903 116 L HN 0.548 nan 8.230 nan 0.000 0.435 117 E N -1.678 118.475 120.200 -0.079 0.000 2.463 117 E HA 0.042 4.391 4.350 -0.002 0.000 0.193 117 E C 1.050 177.621 176.600 -0.047 0.000 1.041 117 E CA -0.077 56.291 56.400 -0.053 0.000 0.879 117 E CB 0.442 30.118 29.700 -0.041 0.000 0.997 117 E HN 0.235 nan 8.360 nan 0.000 0.478 118 S N 0.741 116.405 115.700 -0.060 0.000 2.575 118 S HA 0.163 4.632 4.470 -0.002 0.000 0.237 118 S C 0.010 174.587 174.600 -0.038 0.000 0.975 118 S CA -0.361 57.813 58.200 -0.044 0.000 0.960 118 S CB 0.148 63.321 63.200 -0.046 0.000 0.822 118 S HN 0.216 nan 8.310 nan 0.000 0.472 119 R N 0.058 120.534 120.500 -0.039 0.000 3.619 119 R HA -0.077 4.262 4.340 -0.002 0.000 0.573 119 R C 0.577 176.858 176.300 -0.032 0.000 0.241 119 R CA 0.654 56.735 56.100 -0.032 0.000 1.771 119 R CB -1.412 28.873 30.300 -0.025 0.000 0.954 119 R HN 0.732 nan 8.270 nan 0.000 0.588 120 G N -1.791 106.993 108.800 -0.026 0.000 2.728 120 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.294 120 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.294 120 G C 0.617 175.502 174.900 -0.025 0.000 1.342 120 G CA 0.259 45.345 45.100 -0.024 0.000 0.866 120 G HN 0.661 nan 8.290 nan 0.000 0.534 121 T N 0.175 114.715 114.554 -0.022 0.000 2.684 121 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 121 T C 2.550 177.234 174.700 -0.026 0.000 1.036 121 T CA 2.258 64.344 62.100 -0.023 0.000 1.148 121 T CB -0.270 68.583 68.868 -0.024 0.000 0.863 121 T HN 0.937 nan 8.240 nan 0.000 0.436 122 L N 1.563 122.770 121.223 -0.026 0.000 2.046 122 L HA 0.069 4.408 4.340 -0.002 0.000 0.208 122 L C 2.617 179.457 176.870 -0.050 0.000 1.077 122 L CA 1.921 56.742 54.840 -0.032 0.000 0.747 122 L CB -1.202 40.842 42.059 -0.025 0.000 0.896 122 L HN 0.238 nan 8.230 nan 0.000 0.432 123 A N -0.787 121.999 122.820 -0.057 0.000 1.902 123 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 123 A C 1.995 179.553 177.584 -0.043 0.000 1.181 123 A CA 1.877 53.877 52.037 -0.061 0.000 0.623 123 A CB -0.820 18.146 19.000 -0.057 0.000 0.818 123 A HN 0.563 nan 8.150 nan 0.000 0.443 124 D N 0.090 120.469 120.400 -0.034 0.000 2.097 124 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 124 D C 1.920 178.206 176.300 -0.024 0.000 0.989 124 D CA 1.265 55.250 54.000 -0.026 0.000 0.827 124 D CB -0.370 40.418 40.800 -0.021 0.000 0.966 124 D HN 0.525 nan 8.370 nan 0.000 0.456 125 I N 0.743 121.299 120.570 -0.024 0.000 2.179 125 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 125 I C 2.505 178.609 176.117 -0.022 0.000 1.088 125 I CA 0.746 62.035 61.300 -0.020 0.000 1.357 125 I CB -0.196 37.794 38.000 -0.018 0.000 1.051 125 I HN -0.028 nan 8.210 nan 0.000 0.409 126 L N 0.436 121.641 121.223 -0.031 0.000 2.046 126 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 126 L C 2.578 179.430 176.870 -0.029 0.000 1.077 126 L CA 1.584 56.404 54.840 -0.034 0.000 0.747 126 L CB -0.561 41.466 42.059 -0.054 0.000 0.896 126 L HN 0.190 nan 8.230 nan 0.000 0.432 127 K N 0.069 120.451 120.400 -0.030 0.000 2.026 127 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 127 K C 2.244 178.832 176.600 -0.019 0.000 1.048 127 K CA 1.433 57.705 56.287 -0.025 0.000 0.929 127 K CB -0.360 32.125 32.500 -0.024 0.000 0.713 127 K HN 0.273 nan 8.250 nan 0.000 0.439 128 A N 1.476 124.286 122.820 -0.017 0.000 1.972 128 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 128 A C 2.283 179.860 177.584 -0.011 0.000 1.169 128 A CA 1.792 53.821 52.037 -0.013 0.000 0.635 128 A CB -0.634 18.359 19.000 -0.012 0.000 0.810 128 A HN 0.346 nan 8.150 nan 0.000 0.446 129 A N -2.088 120.724 122.820 -0.013 0.000 2.209 129 A HA 0.379 4.698 4.320 -0.002 0.000 0.212 129 A C 1.824 179.401 177.584 -0.011 0.000 1.158 129 A CA 1.408 53.439 52.037 -0.011 0.000 0.742 129 A CB -0.763 18.230 19.000 -0.011 0.000 0.790 129 A HN 1.859 nan 8.150 nan 0.000 0.472 130 G N -2.571 106.221 108.800 -0.013 0.000 2.184 130 G HA2 0.158 4.117 3.960 -0.002 0.000 0.206 130 G HA3 0.158 4.117 3.960 -0.002 0.000 0.206 130 G C 0.370 175.261 174.900 -0.015 0.000 0.995 130 G CA 0.092 45.185 45.100 -0.012 0.000 0.651 130 G HN 1.509 nan 8.290 nan 0.000 0.511 131 A N 0.548 123.357 122.820 -0.019 0.000 2.440 131 A HA 0.781 5.100 4.320 -0.002 0.000 0.251 131 A C 0.741 178.311 177.584 -0.024 0.000 1.089 131 A CA 1.316 53.339 52.037 -0.023 0.000 0.779 131 A CB 0.404 19.386 19.000 -0.030 0.000 1.022 131 A HN 1.890 nan 8.150 nan 0.000 0.492 132 T N -1.575 112.966 114.554 -0.022 0.000 2.883 132 T HA 0.449 4.798 4.350 -0.002 0.000 0.301 132 T C 0.869 175.556 174.700 -0.022 0.000 1.158 132 T CA 0.121 62.208 62.100 -0.021 0.000 1.007 132 T CB 1.074 69.933 68.868 -0.016 0.000 1.186 132 T HN 0.365 nan 8.240 nan 0.000 0.499 133 T N 1.288 115.829 114.554 -0.022 0.000 2.737 133 T HA -0.110 4.239 4.350 -0.002 0.000 0.269 133 T C 2.247 176.939 174.700 -0.015 0.000 1.040 133 T CA 2.061 64.149 62.100 -0.020 0.000 1.142 133 T CB -0.773 68.084 68.868 -0.018 0.000 0.861 133 T HN 0.835 nan 8.240 nan 0.000 0.456 134 A N 2.799 125.611 122.820 -0.012 0.000 1.841 134 A HA -0.141 4.178 4.320 -0.002 0.000 0.214 134 A C 2.095 179.674 177.584 -0.008 0.000 1.195 134 A CA 1.799 53.831 52.037 -0.009 0.000 0.611 134 A CB -0.810 18.185 19.000 -0.008 0.000 0.835 134 A HN 0.818 nan 8.150 nan 0.000 0.443 135 N N -0.676 118.018 118.700 -0.010 0.000 2.396 135 N HA -0.074 4.665 4.740 -0.002 0.000 0.180 135 N C 1.395 176.899 175.510 -0.009 0.000 1.028 135 N CA 1.061 54.106 53.050 -0.009 0.000 0.893 135 N CB -0.149 38.332 38.487 -0.009 0.000 0.967 135 N HN 0.334 nan 8.380 nan 0.000 0.440 136 I N 1.908 122.470 120.570 -0.013 0.000 2.333 136 I HA -0.099 4.070 4.170 -0.002 0.000 0.246 136 I C 2.075 178.188 176.117 -0.008 0.000 1.106 136 I CA 1.041 62.333 61.300 -0.013 0.000 1.411 136 I CB -1.336 36.650 38.000 -0.023 0.000 1.082 136 I HN 0.159 nan 8.210 nan 0.000 0.420 137 T N 0.486 115.036 114.554 -0.007 0.000 2.788 137 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 137 T C 1.854 176.554 174.700 0.000 0.000 1.044 137 T CA 1.364 63.463 62.100 -0.002 0.000 1.139 137 T CB -0.154 68.712 68.868 -0.003 0.000 0.867 137 T HN 0.366 nan 8.240 nan 0.000 0.454 138 Q N 0.466 120.265 119.800 -0.001 0.000 2.079 138 Q HA -0.076 4.263 4.340 -0.002 0.000 0.200 138 Q C 2.526 178.526 176.000 0.001 0.000 0.974 138 Q CA 1.406 57.209 55.803 0.000 0.000 0.840 138 Q CB -0.266 28.471 28.738 -0.001 0.000 0.898 138 Q HN 0.541 nan 8.270 nan 0.000 0.430 139 A N 0.762 123.582 122.820 -0.000 0.000 1.902 139 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 139 A C 1.981 179.567 177.584 0.004 0.000 1.181 139 A CA 1.247 53.285 52.037 0.001 0.000 0.623 139 A CB -0.637 18.362 19.000 -0.002 0.000 0.818 139 A HN 0.474 nan 8.150 nan 0.000 0.443 140 I N 0.378 120.951 120.570 0.005 0.000 2.179 140 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 140 I C 2.704 178.830 176.117 0.014 0.000 1.088 140 I CA 1.864 63.170 61.300 0.011 0.000 1.357 140 I CB -0.525 37.484 38.000 0.014 0.000 1.051 140 I HN 0.636 nan 8.210 nan 0.000 0.409 141 E N 0.987 121.193 120.200 0.011 0.000 2.110 141 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 141 E C 1.524 178.130 176.600 0.011 0.000 0.988 141 E CA 0.538 56.945 56.400 0.012 0.000 0.804 141 E CB -0.283 29.422 29.700 0.008 0.000 0.745 141 E HN 0.561 nan 8.360 nan 0.000 0.458 142 Q N 0.000 119.805 119.800 0.008 0.000 2.315 142 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 142 Q CA 0.000 55.807 55.803 0.008 0.000 1.022 142 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481