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 2zlw_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.357 62.300 0.095 0.000 1.235 1 V CB 0.000 31.879 31.823 0.093 0.000 1.184 2 L N 1.610 122.854 121.223 0.036 0.000 2.827 2 L HA 0.353 4.671 4.340 -0.036 0.000 0.716 2 L C -0.328 176.550 176.870 0.013 0.000 1.244 2 L CA 1.867 56.719 54.840 0.020 0.000 1.332 2 L CB -1.836 40.233 42.059 0.016 0.000 2.036 2 L HN 2.530 nan 8.230 nan 0.000 0.930 3 S N -1.267 114.439 115.700 0.010 0.000 2.799 3 S HA 0.621 5.069 4.470 -0.036 0.000 0.267 3 S C 0.744 175.346 174.600 0.003 0.000 0.736 3 S CA -0.204 57.999 58.200 0.005 0.000 1.070 3 S CB -0.120 63.083 63.200 0.004 0.000 1.339 3 S HN 1.662 nan 8.310 nan 0.000 0.507 4 A N 3.196 126.016 122.820 -0.000 0.000 1.848 4 A HA 0.245 4.544 4.320 -0.036 0.000 0.217 4 A C 2.583 180.166 177.584 -0.002 0.000 1.220 4 A CA 3.499 55.535 52.037 -0.002 0.000 0.645 4 A CB -1.923 17.076 19.000 -0.002 0.000 0.842 4 A HN 2.372 nan 8.150 nan 0.000 0.451 5 A N -0.634 122.185 122.820 -0.001 0.000 1.909 5 A HA -0.341 3.958 4.320 -0.036 0.000 0.221 5 A C 1.831 179.416 177.584 0.001 0.000 1.223 5 A CA 2.418 54.455 52.037 -0.001 0.000 0.658 5 A CB -1.067 17.933 19.000 -0.001 0.000 0.831 5 A HN 0.578 nan 8.150 nan 0.000 0.462 6 D N -0.859 119.543 120.400 0.003 0.000 2.263 6 D HA -0.077 4.542 4.640 -0.036 0.000 0.208 6 D C 1.796 178.097 176.300 0.002 0.000 0.971 6 D CA 1.173 55.177 54.000 0.008 0.000 0.867 6 D CB -0.063 40.746 40.800 0.016 0.000 0.929 6 D HN 0.636 nan 8.370 nan 0.000 0.492 7 K N -0.383 120.013 120.400 -0.006 0.000 2.334 7 K HA 0.063 4.361 4.320 -0.036 0.000 0.195 7 K C 1.903 178.486 176.600 -0.029 0.000 1.045 7 K CA 0.287 56.560 56.287 -0.024 0.000 1.004 7 K CB 0.258 32.747 32.500 -0.019 0.000 0.837 7 K HN -0.047 nan 8.250 nan 0.000 0.510 8 T N 2.210 116.756 114.554 -0.013 0.000 2.523 8 T HA -0.128 4.200 4.350 -0.036 0.000 0.253 8 T C 1.539 176.237 174.700 -0.002 0.000 1.139 8 T CA 1.089 63.185 62.100 -0.007 0.000 1.230 8 T CB -0.507 68.359 68.868 -0.002 0.000 0.871 8 T HN 0.221 nan 8.240 nan 0.000 0.396 9 N N 0.923 119.625 118.700 0.003 0.000 2.313 9 N HA -0.147 4.572 4.740 -0.036 0.000 0.196 9 N C 1.631 177.152 175.510 0.018 0.000 0.995 9 N CA 1.028 54.085 53.050 0.012 0.000 0.899 9 N CB -0.263 38.230 38.487 0.009 0.000 0.977 9 N HN 0.167 nan 8.380 nan 0.000 0.451 10 V N 0.353 120.261 119.914 -0.011 0.000 3.354 10 V HA 0.025 4.124 4.120 -0.036 0.000 0.258 10 V C 1.580 177.650 176.094 -0.040 0.000 1.159 10 V CA 0.955 63.228 62.300 -0.043 0.000 1.125 10 V CB 0.014 31.744 31.823 -0.155 0.000 0.774 10 V HN 0.159 nan 8.190 nan 0.000 0.464 11 K N 0.061 120.451 120.400 -0.017 0.000 2.334 11 K HA 0.304 4.602 4.320 -0.036 0.000 0.195 11 K C 2.050 178.697 176.600 0.078 0.000 1.045 11 K CA 0.893 57.194 56.287 0.023 0.000 1.004 11 K CB 0.166 32.659 32.500 -0.011 0.000 0.837 11 K HN 0.464 nan 8.250 nan 0.000 0.510 12 A N 1.650 124.507 122.820 0.062 0.000 1.898 12 A HA 0.064 4.362 4.320 -0.036 0.000 0.214 12 A C 2.355 179.994 177.584 0.092 0.000 1.183 12 A CA 1.368 53.442 52.037 0.063 0.000 0.622 12 A CB -0.431 18.595 19.000 0.043 0.000 0.824 12 A HN 0.244 nan 8.150 nan 0.000 0.444 13 A N -1.910 120.981 122.820 0.118 0.000 2.015 13 A HA -0.142 4.157 4.320 -0.036 0.000 0.219 13 A C 2.004 179.717 177.584 0.215 0.000 1.163 13 A CA 1.118 53.250 52.037 0.158 0.000 0.646 13 A CB -0.660 18.443 19.000 0.173 0.000 0.806 13 A HN 0.828 nan 8.150 nan 0.000 0.448 14 W N 0.930 122.236 121.300 0.010 0.000 3.003 14 W HA -0.025 4.614 4.660 -0.036 0.000 0.257 14 W C 1.789 178.320 176.519 0.019 0.000 1.308 14 W CA 1.149 58.500 57.345 0.011 0.000 1.529 14 W CB 0.224 29.646 29.460 -0.063 0.000 1.115 14 W HN 0.517 nan 8.180 nan 0.000 0.659 15 S N -0.673 115.079 115.700 0.087 0.000 2.524 15 S HA 0.037 4.485 4.470 -0.036 0.000 0.216 15 S C 1.319 175.906 174.600 -0.022 0.000 0.987 15 S CA 0.155 58.367 58.200 0.019 0.000 0.909 15 S CB -0.074 63.158 63.200 0.053 0.000 0.781 15 S HN 0.139 nan 8.310 nan 0.000 0.521 16 K N 0.807 121.203 120.400 -0.007 0.000 2.418 16 K HA 0.200 4.498 4.320 -0.036 0.000 0.195 16 K C 1.297 177.889 176.600 -0.012 0.000 1.035 16 K CA 0.595 56.887 56.287 0.009 0.000 1.003 16 K CB 0.111 32.640 32.500 0.049 0.000 0.793 16 K HN 0.288 nan 8.250 nan 0.000 0.494 17 V N 0.120 119.964 119.914 -0.116 0.000 2.672 17 V HA 0.018 4.117 4.120 -0.036 0.000 0.242 17 V C 1.837 177.773 176.094 -0.264 0.000 1.059 17 V CA 1.196 63.386 62.300 -0.183 0.000 1.081 17 V CB -0.495 31.049 31.823 -0.464 0.000 0.752 17 V HN 0.510 nan 8.190 nan 0.000 0.472 18 G N 1.440 110.067 108.800 -0.288 0.000 2.674 18 G HA2 -0.436 3.502 3.960 -0.036 0.000 0.367 18 G HA3 -0.436 3.502 3.960 -0.036 0.000 0.367 18 G C 1.386 176.106 174.900 -0.299 0.000 1.087 18 G CA 1.300 46.258 45.100 -0.237 0.000 0.898 18 G HN 0.833 nan 8.290 nan 0.000 0.652 19 G N -1.275 107.308 108.800 -0.362 0.000 2.498 19 G HA2 -0.016 3.923 3.960 -0.036 0.000 0.219 19 G HA3 -0.016 3.923 3.960 -0.036 0.000 0.219 19 G C 1.245 175.789 174.900 -0.593 0.000 1.119 19 G CA 1.424 46.252 45.100 -0.453 0.000 0.766 19 G HN 0.788 nan 8.290 nan 0.000 0.552 20 H N 0.163 118.955 119.070 -0.464 0.000 2.526 20 H HA 0.353 4.888 4.556 -0.036 0.000 0.274 20 H C 2.483 177.320 175.328 -0.818 0.000 0.999 20 H CA 0.290 55.869 56.048 -0.781 0.000 1.157 20 H CB -0.007 28.973 29.762 -1.304 0.000 1.407 20 H HN 0.361 nan 8.280 nan 0.000 0.568 21 A N 1.016 123.583 122.820 -0.422 0.000 1.881 21 A HA -0.209 4.090 4.320 -0.036 0.000 0.219 21 A C 2.738 180.278 177.584 -0.074 0.000 1.215 21 A CA 2.140 54.040 52.037 -0.229 0.000 0.648 21 A CB -1.141 17.812 19.000 -0.079 0.000 0.832 21 A HN 0.478 nan 8.150 nan 0.000 0.455 22 G N -1.424 107.332 108.800 -0.074 0.000 2.430 22 G HA2 -0.091 3.847 3.960 -0.036 0.000 0.216 22 G HA3 -0.091 3.847 3.960 -0.036 0.000 0.216 22 G C 1.425 176.318 174.900 -0.012 0.000 1.146 22 G CA 0.965 46.058 45.100 -0.012 0.000 0.793 22 G HN 0.681 nan 8.290 nan 0.000 0.537 23 E N -0.208 119.942 120.200 -0.085 0.000 2.038 23 E HA -0.175 4.154 4.350 -0.036 0.000 0.195 23 E C 2.010 178.660 176.600 0.083 0.000 1.000 23 E CA 1.008 57.379 56.400 -0.048 0.000 0.803 23 E CB -0.304 29.311 29.700 -0.141 0.000 0.750 23 E HN 0.695 nan 8.360 nan 0.000 0.448 24 Y N -0.264 120.012 120.300 -0.039 0.000 2.242 24 Y HA -0.126 4.402 4.550 -0.036 0.000 0.291 24 Y C 2.552 178.467 175.900 0.025 0.000 1.137 24 Y CA 0.067 58.154 58.100 -0.021 0.000 1.181 24 Y CB -0.394 38.039 38.460 -0.044 0.000 0.989 24 Y HN 0.245 nan 8.280 nan 0.000 0.527 25 G N 0.477 109.391 108.800 0.190 0.000 2.513 25 G HA2 -0.356 3.583 3.960 -0.036 0.000 0.219 25 G HA3 -0.356 3.583 3.960 -0.036 0.000 0.219 25 G C 1.822 176.785 174.900 0.105 0.000 1.160 25 G CA 1.312 46.494 45.100 0.137 0.000 0.767 25 G HN 0.468 nan 8.290 nan 0.000 0.571 26 A N 0.740 123.620 122.820 0.100 0.000 1.835 26 A HA -0.055 4.244 4.320 -0.036 0.000 0.215 26 A C 2.171 179.808 177.584 0.088 0.000 1.199 26 A CA 2.117 54.211 52.037 0.096 0.000 0.615 26 A CB -0.826 18.223 19.000 0.082 0.000 0.838 26 A HN 0.481 nan 8.150 nan 0.000 0.444 27 E N -0.127 120.133 120.200 0.100 0.000 2.136 27 E HA -0.256 4.072 4.350 -0.036 0.000 0.202 27 E C 2.020 178.642 176.600 0.037 0.000 1.019 27 E CA 1.574 58.022 56.400 0.081 0.000 0.819 27 E CB -0.317 29.457 29.700 0.122 0.000 0.739 27 E HN 0.543 nan 8.360 nan 0.000 0.458 28 A N 0.310 123.154 122.820 0.040 0.000 1.933 28 A HA -0.162 4.136 4.320 -0.036 0.000 0.218 28 A C 2.094 179.646 177.584 -0.053 0.000 1.175 28 A CA 1.276 53.311 52.037 -0.003 0.000 0.628 28 A CB -0.521 18.497 19.000 0.030 0.000 0.814 28 A HN 0.317 nan 8.150 nan 0.000 0.444 29 L N -0.490 120.706 121.223 -0.045 0.000 2.056 29 L HA -0.123 4.196 4.340 -0.036 0.000 0.207 29 L C 2.441 179.219 176.870 -0.153 0.000 1.078 29 L CA 2.168 56.910 54.840 -0.163 0.000 0.749 29 L CB -0.473 41.599 42.059 0.022 0.000 0.901 29 L HN 0.603 nan 8.230 nan 0.000 0.433 30 E N -0.344 119.876 120.200 0.033 0.000 2.017 30 E HA -0.246 4.083 4.350 -0.036 0.000 0.193 30 E C 2.314 178.913 176.600 -0.001 0.000 0.997 30 E CA 1.145 57.585 56.400 0.066 0.000 0.804 30 E CB -0.043 29.661 29.700 0.007 0.000 0.757 30 E HN 0.322 nan 8.360 nan 0.000 0.448 31 R N -0.074 120.410 120.500 -0.028 0.000 2.204 31 R HA -0.211 4.108 4.340 -0.036 0.000 0.253 31 R C 2.408 178.692 176.300 -0.026 0.000 1.172 31 R CA 1.798 57.875 56.100 -0.039 0.000 0.994 31 R CB -0.394 29.873 30.300 -0.055 0.000 0.874 31 R HN 0.417 nan 8.270 nan 0.000 0.462 32 M N -0.517 119.041 119.600 -0.070 0.000 2.357 32 M HA -0.013 4.446 4.480 -0.036 0.000 0.266 32 M C 1.081 177.348 176.300 -0.055 0.000 1.095 32 M CA 1.369 56.648 55.300 -0.035 0.000 1.156 32 M CB 0.235 32.695 32.600 -0.234 0.000 1.365 32 M HN -0.036 nan 8.290 nan 0.000 0.447 33 F N 0.427 120.409 119.950 0.053 0.000 2.259 33 F HA -0.059 4.445 4.527 -0.038 0.000 0.298 33 F C 1.768 177.577 175.800 0.015 0.000 1.088 33 F CA 0.852 58.874 58.000 0.037 0.000 1.358 33 F CB -0.649 38.336 39.000 -0.025 0.000 1.040 33 F HN 0.109 nan 8.300 nan 0.000 0.505 34 L N -0.516 120.788 121.223 0.134 0.000 2.068 34 L HA 0.061 4.380 4.340 -0.036 0.000 0.204 34 L C 2.679 179.531 176.870 -0.030 0.000 1.076 34 L CA 1.885 56.755 54.840 0.049 0.000 0.753 34 L CB -1.471 40.598 42.059 0.017 0.000 0.910 34 L HN 0.130 nan 8.230 nan 0.000 0.439 35 G N -2.048 106.672 108.800 -0.133 0.000 2.494 35 G HA2 -0.078 3.861 3.960 -0.036 0.000 0.216 35 G HA3 -0.078 3.861 3.960 -0.036 0.000 0.216 35 G C 0.358 174.895 174.900 -0.606 0.000 1.140 35 G CA 0.001 44.858 45.100 -0.405 0.000 0.801 35 G HN 0.267 nan 8.290 nan 0.000 0.536 36 F N 0.361 120.339 119.950 0.047 0.000 2.531 36 F HA 0.347 4.852 4.527 -0.037 0.000 0.333 36 F C -1.649 174.199 175.800 0.079 0.000 1.292 36 F CA -1.945 56.085 58.000 0.051 0.000 1.184 36 F CB 2.134 41.154 39.000 0.033 0.000 1.426 36 F HN -0.087 nan 8.300 nan 0.000 0.559 37 P HA -0.283 nan 4.420 nan 0.000 0.219 37 P C 1.892 179.305 177.300 0.188 0.000 1.158 37 P CA 2.448 65.649 63.100 0.169 0.000 0.895 37 P CB -0.157 31.606 31.700 0.106 0.000 0.792 38 T N -4.262 110.392 114.554 0.168 0.000 3.052 38 T HA -0.143 4.186 4.350 -0.036 0.000 0.270 38 T C 1.371 176.170 174.700 0.164 0.000 1.147 38 T CA 1.750 63.928 62.100 0.130 0.000 1.089 38 T CB -1.553 67.378 68.868 0.105 0.000 0.875 38 T HN 0.283 nan 8.240 nan 0.000 0.541 39 T N -1.259 113.451 114.554 0.260 0.000 3.065 39 T HA 0.233 4.561 4.350 -0.036 0.000 0.252 39 T C 1.726 176.764 174.700 0.563 0.000 1.099 39 T CA -0.107 62.213 62.100 0.367 0.000 1.063 39 T CB -0.140 68.875 68.868 0.245 0.000 0.948 39 T HN 0.411 nan 8.240 nan 0.000 0.506 40 K N 1.242 121.934 120.400 0.487 0.000 2.097 40 K HA -0.067 4.232 4.320 -0.036 0.000 0.206 40 K C 2.330 179.094 176.600 0.272 0.000 1.049 40 K CA 1.580 58.109 56.287 0.403 0.000 0.933 40 K CB -0.678 31.934 32.500 0.187 0.000 0.717 40 K HN 0.290 nan 8.250 nan 0.000 0.442 41 T N 0.821 115.450 114.554 0.125 0.000 2.792 41 T HA -0.191 4.138 4.350 -0.036 0.000 0.268 41 T C 1.227 175.855 174.700 -0.119 0.000 1.059 41 T CA 1.450 63.517 62.100 -0.054 0.000 1.136 41 T CB -0.306 68.441 68.868 -0.202 0.000 0.846 41 T HN 0.253 nan 8.240 nan 0.000 0.489 42 Y N -0.838 119.509 120.300 0.078 0.000 2.546 42 Y HA 0.278 4.808 4.550 -0.032 0.000 0.287 42 Y C 0.397 176.076 175.900 -0.367 0.000 1.158 42 Y CA -0.292 57.723 58.100 -0.141 0.000 1.307 42 Y CB 0.001 38.347 38.460 -0.190 0.000 1.036 42 Y HN 0.175 nan 8.280 nan 0.000 0.532 43 F N -0.276 119.730 119.950 0.094 0.000 2.531 43 F HA 0.351 4.863 4.527 -0.025 0.000 0.333 43 F C -2.089 173.735 175.800 0.041 0.000 1.292 43 F CA -2.246 55.725 58.000 -0.048 0.000 1.184 43 F CB 0.970 39.790 39.000 -0.299 0.000 1.426 43 F HN -0.105 nan 8.300 nan 0.000 0.559 44 P HA -0.134 nan 4.420 nan 0.000 0.216 44 P C 1.663 179.133 177.300 0.284 0.000 1.156 44 P CA 1.277 64.498 63.100 0.201 0.000 0.855 44 P CB -0.070 31.695 31.700 0.109 0.000 0.786 45 H N -1.491 117.653 119.070 0.123 0.000 2.568 45 H HA 0.049 4.592 4.556 -0.023 0.000 0.281 45 H C 0.152 175.700 175.328 0.366 0.000 1.028 45 H CA 0.029 56.192 56.048 0.192 0.000 1.199 45 H CB -1.608 28.256 29.762 0.171 0.000 1.352 45 H HN 0.177 nan 8.280 nan 0.000 0.605 46 F N 1.172 121.025 119.950 -0.161 0.000 2.425 46 F HA 0.159 4.667 4.527 -0.032 0.000 0.331 46 F C 0.455 176.167 175.800 -0.146 0.000 1.085 46 F CA -1.339 56.538 58.000 -0.206 0.000 1.028 46 F CB 1.386 40.254 39.000 -0.220 0.000 1.177 46 F HN -0.019 nan 8.300 nan 0.000 0.487 47 D N 3.775 124.128 120.400 -0.078 0.000 2.483 47 D HA 0.117 4.736 4.640 -0.036 0.000 0.220 47 D C 0.646 176.879 176.300 -0.111 0.000 1.173 47 D CA -0.195 53.758 54.000 -0.079 0.000 0.964 47 D CB 0.421 41.167 40.800 -0.090 0.000 1.046 47 D HN 0.221 nan 8.370 nan 0.000 0.517 48 L N 2.068 123.203 121.223 -0.146 0.000 2.642 48 L HA -0.013 4.306 4.340 -0.036 0.000 0.236 48 L C 1.259 178.047 176.870 -0.137 0.000 1.169 48 L CA 0.450 55.140 54.840 -0.249 0.000 0.851 48 L CB -2.305 39.511 42.059 -0.405 0.000 0.968 48 L HN 0.321 nan 8.230 nan 0.000 0.453 49 S N -0.338 115.329 115.700 -0.054 0.000 2.552 49 S HA -0.018 4.431 4.470 -0.036 0.000 0.289 49 S C 0.319 174.951 174.600 0.054 0.000 1.304 49 S CA -0.336 57.888 58.200 0.040 0.000 1.063 49 S CB 0.011 63.235 63.200 0.041 0.000 0.848 49 S HN 0.459 nan 8.310 nan 0.000 0.499 50 H N 2.596 121.664 119.070 -0.003 0.000 3.152 50 H HA 0.213 4.748 4.556 -0.035 0.000 0.319 50 H C 1.687 177.018 175.328 0.004 0.000 0.994 50 H CA 1.618 57.672 56.048 0.010 0.000 1.370 50 H CB -0.267 29.502 29.762 0.011 0.000 1.322 50 H HN 1.102 nan 8.280 nan 0.000 0.590 51 G N 2.419 111.277 108.800 0.096 0.000 2.296 51 G HA2 -0.354 3.585 3.960 -0.036 0.000 0.282 51 G HA3 -0.354 3.585 3.960 -0.036 0.000 0.282 51 G C 0.688 175.601 174.900 0.021 0.000 1.014 51 G CA 0.631 45.764 45.100 0.056 0.000 0.812 51 G HN 0.883 nan 8.290 nan 0.000 0.508 52 S N -0.828 114.872 115.700 -0.001 0.000 2.589 52 S HA 0.502 4.951 4.470 -0.036 0.000 0.256 52 S C 1.928 176.496 174.600 -0.054 0.000 1.383 52 S CA 0.755 58.931 58.200 -0.040 0.000 0.983 52 S CB 0.849 64.001 63.200 -0.080 0.000 0.908 52 S HN 1.646 nan 8.310 nan 0.000 0.572 53 A N 1.337 124.105 122.820 -0.086 0.000 1.911 53 A HA 0.094 4.392 4.320 -0.036 0.000 0.212 53 A C 2.235 179.734 177.584 -0.142 0.000 1.189 53 A CA 0.974 52.957 52.037 -0.090 0.000 0.639 53 A CB -0.833 18.117 19.000 -0.085 0.000 0.839 53 A HN 0.897 nan 8.150 nan 0.000 0.449 54 Q N -0.273 119.371 119.800 -0.260 0.000 2.016 54 Q HA -0.109 4.209 4.340 -0.036 0.000 0.200 54 Q C 2.134 177.953 176.000 -0.302 0.000 0.978 54 Q CA 1.811 57.322 55.803 -0.486 0.000 0.833 54 Q CB -0.338 27.787 28.738 -1.021 0.000 0.895 54 Q HN 0.442 nan 8.270 nan 0.000 0.427 55 V N 2.198 122.012 119.914 -0.168 0.000 2.255 55 V HA -0.351 3.748 4.120 -0.036 0.000 0.247 55 V C 2.309 178.459 176.094 0.094 0.000 1.051 55 V CA 2.377 64.702 62.300 0.043 0.000 1.018 55 V CB -0.823 31.020 31.823 0.034 0.000 0.641 55 V HN 0.488 nan 8.190 nan 0.000 0.445 56 K N 1.405 121.826 120.400 0.035 0.000 2.147 56 K HA -0.096 4.202 4.320 -0.036 0.000 0.205 56 K C 2.061 178.692 176.600 0.051 0.000 1.049 56 K CA 1.758 58.071 56.287 0.044 0.000 0.936 56 K CB -0.492 32.020 32.500 0.020 0.000 0.722 56 K HN 0.355 nan 8.250 nan 0.000 0.446 57 A N 0.933 123.776 122.820 0.039 0.000 2.015 57 A HA -0.157 4.142 4.320 -0.036 0.000 0.219 57 A C 1.936 179.601 177.584 0.135 0.000 1.163 57 A CA 1.616 53.685 52.037 0.053 0.000 0.646 57 A CB -0.703 18.302 19.000 0.009 0.000 0.806 57 A HN 0.620 nan 8.150 nan 0.000 0.448 58 H N -0.857 118.267 119.070 0.091 0.000 2.465 58 H HA 0.163 4.699 4.556 -0.033 0.000 0.289 58 H C 2.099 177.522 175.328 0.160 0.000 1.022 58 H CA 1.183 57.350 56.048 0.198 0.000 1.340 58 H CB -0.394 29.605 29.762 0.395 0.000 1.437 58 H HN 0.309 nan 8.280 nan 0.000 0.539 59 G N 0.465 109.347 108.800 0.135 0.000 2.475 59 G HA2 -0.338 3.600 3.960 -0.036 0.000 0.220 59 G HA3 -0.338 3.600 3.960 -0.036 0.000 0.220 59 G C 1.735 176.651 174.900 0.026 0.000 1.125 59 G CA 1.099 46.239 45.100 0.067 0.000 0.755 59 G HN 0.340 nan 8.290 nan 0.000 0.565 60 K N 0.892 121.309 120.400 0.029 0.000 2.025 60 K HA 0.019 4.317 4.320 -0.036 0.000 0.207 60 K C 2.509 179.119 176.600 0.016 0.000 1.049 60 K CA 1.190 57.490 56.287 0.022 0.000 0.933 60 K CB -0.160 32.355 32.500 0.025 0.000 0.714 60 K HN 0.219 nan 8.250 nan 0.000 0.438 61 K N 0.031 120.426 120.400 -0.008 0.000 2.147 61 K HA -0.088 4.211 4.320 -0.036 0.000 0.205 61 K C 2.011 178.598 176.600 -0.023 0.000 1.049 61 K CA 1.369 57.651 56.287 -0.009 0.000 0.936 61 K CB -0.216 32.281 32.500 -0.005 0.000 0.722 61 K HN -0.004 nan 8.250 nan 0.000 0.446 62 V N 1.333 121.198 119.914 -0.081 0.000 2.270 62 V HA -0.173 3.925 4.120 -0.036 0.000 0.245 62 V C 2.543 178.686 176.094 0.082 0.000 1.043 62 V CA 2.203 64.490 62.300 -0.021 0.000 1.014 62 V CB -1.126 30.674 31.823 -0.039 0.000 0.645 62 V HN 0.472 nan 8.190 nan 0.000 0.447 63 G N -0.251 108.612 108.800 0.106 0.000 2.491 63 G HA2 -0.329 3.609 3.960 -0.036 0.000 0.218 63 G HA3 -0.329 3.609 3.960 -0.036 0.000 0.218 63 G C 1.200 176.230 174.900 0.216 0.000 1.180 63 G CA 1.409 46.628 45.100 0.198 0.000 0.774 63 G HN 0.519 nan 8.290 nan 0.000 0.562 64 D N 0.700 121.175 120.400 0.124 0.000 2.104 64 D HA -0.020 4.598 4.640 -0.036 0.000 0.194 64 D C 2.804 179.165 176.300 0.100 0.000 0.994 64 D CA 1.521 55.586 54.000 0.109 0.000 0.830 64 D CB -0.369 40.469 40.800 0.064 0.000 0.959 64 D HN 0.316 nan 8.370 nan 0.000 0.452 65 A N -0.057 122.806 122.820 0.072 0.000 2.019 65 A HA -0.104 4.195 4.320 -0.036 0.000 0.219 65 A C 2.180 179.790 177.584 0.044 0.000 1.164 65 A CA 0.881 52.941 52.037 0.039 0.000 0.644 65 A CB -0.613 18.403 19.000 0.028 0.000 0.805 65 A HN 0.238 nan 8.150 nan 0.000 0.449 66 L N -1.121 120.163 121.223 0.101 0.000 2.156 66 L HA -0.094 4.225 4.340 -0.036 0.000 0.208 66 L C 2.624 179.506 176.870 0.021 0.000 1.095 66 L CA 1.502 56.391 54.840 0.080 0.000 0.770 66 L CB -0.555 41.588 42.059 0.140 0.000 0.914 66 L HN 0.315 nan 8.230 nan 0.000 0.439 67 T N 0.099 114.775 114.554 0.205 0.000 2.857 67 T HA -0.061 4.268 4.350 -0.036 0.000 0.266 67 T C 1.142 175.904 174.700 0.104 0.000 1.048 67 T CA 0.496 62.753 62.100 0.262 0.000 1.139 67 T CB -0.015 69.092 68.868 0.398 0.000 0.874 67 T HN 0.041 nan 8.240 nan 0.000 0.455 68 L N 1.320 122.579 121.223 0.059 0.000 2.583 68 L HA 0.561 4.880 4.340 -0.036 0.000 0.239 68 L C 0.459 177.265 176.870 -0.106 0.000 1.347 68 L CA 0.136 54.947 54.840 -0.049 0.000 1.246 68 L CB -1.306 40.691 42.059 -0.103 0.000 1.496 68 L HN 0.209 nan 8.230 nan 0.000 0.413 69 A N 1.453 124.285 122.820 0.021 0.000 2.260 69 A HA 0.098 4.397 4.320 -0.036 0.000 0.153 69 A C 1.283 178.953 177.584 0.143 0.000 1.906 69 A CA 0.514 52.610 52.037 0.099 0.000 1.444 69 A CB 0.068 19.165 19.000 0.162 0.000 1.615 69 A HN 0.228 nan 8.150 nan 0.000 0.356 70 V N 0.458 120.331 119.914 -0.067 0.000 2.649 70 V HA 0.039 4.138 4.120 -0.036 0.000 0.248 70 V C 2.430 178.501 176.094 -0.037 0.000 1.054 70 V CA 2.081 64.222 62.300 -0.265 0.000 1.073 70 V CB -0.524 31.006 31.823 -0.488 0.000 0.699 70 V HN 0.589 nan 8.190 nan 0.000 0.463 71 G N -0.968 107.902 108.800 0.116 0.000 2.848 71 G HA2 -0.081 3.858 3.960 -0.036 0.000 0.208 71 G HA3 -0.081 3.858 3.960 -0.036 0.000 0.208 71 G C 0.488 175.426 174.900 0.063 0.000 1.152 71 G CA 0.258 45.442 45.100 0.140 0.000 0.789 71 G HN 0.690 nan 8.290 nan 0.000 0.531 72 H N -1.218 117.847 119.070 -0.008 0.000 3.064 72 H HA 0.249 4.784 4.556 -0.035 0.000 0.232 72 H C 1.416 176.751 175.328 0.011 0.000 1.308 72 H CA -0.760 55.290 56.048 0.003 0.000 1.010 72 H CB -0.327 29.440 29.762 0.009 0.000 2.408 72 H HN 0.121 nan 8.280 nan 0.000 0.599 73 L N -0.050 121.235 121.223 0.102 0.000 2.265 73 L HA -0.142 4.177 4.340 -0.036 0.000 0.215 73 L C 1.384 178.289 176.870 0.058 0.000 1.117 73 L CA 1.204 56.094 54.840 0.083 0.000 0.782 73 L CB 0.020 42.102 42.059 0.038 0.000 0.914 73 L HN 0.313 nan 8.230 nan 0.000 0.441 74 D N -0.502 119.923 120.400 0.041 0.000 2.144 74 D HA -0.136 4.483 4.640 -0.036 0.000 0.200 74 D C 0.786 177.104 176.300 0.030 0.000 0.978 74 D CA 1.222 55.236 54.000 0.024 0.000 0.833 74 D CB -0.011 40.792 40.800 0.006 0.000 0.961 74 D HN 0.194 nan 8.370 nan 0.000 0.470 75 D N -0.003 120.428 120.400 0.052 0.000 2.502 75 D HA 0.152 4.771 4.640 -0.036 0.000 0.301 75 D C 1.363 177.692 176.300 0.048 0.000 1.202 75 D CA -0.244 53.783 54.000 0.044 0.000 0.878 75 D CB 0.147 40.974 40.800 0.045 0.000 1.062 75 D HN -0.065 nan 8.370 nan 0.000 0.499 76 L N 1.624 122.864 121.223 0.028 0.000 2.012 76 L HA -0.098 4.221 4.340 -0.036 0.000 0.210 76 L C -0.618 176.237 176.870 -0.024 0.000 1.073 76 L CA 1.426 56.267 54.840 0.002 0.000 0.748 76 L CB -1.131 40.913 42.059 -0.024 0.000 0.891 76 L HN 0.280 nan 8.230 nan 0.000 0.431 77 P HA -0.172 nan 4.420 nan 0.000 0.214 77 P C 1.485 178.769 177.300 -0.027 0.000 1.163 77 P CA 1.821 64.900 63.100 -0.035 0.000 0.889 77 P CB -0.203 31.480 31.700 -0.028 0.000 0.790 78 G N 0.079 108.875 108.800 -0.007 0.000 2.736 78 G HA2 -0.243 3.696 3.960 -0.036 0.000 0.214 78 G HA3 -0.243 3.696 3.960 -0.036 0.000 0.214 78 G C 1.654 176.546 174.900 -0.013 0.000 1.327 78 G CA 1.540 46.641 45.100 0.001 0.000 0.818 78 G HN 0.312 nan 8.290 nan 0.000 0.611 79 A N 0.569 123.381 122.820 -0.012 0.000 1.899 79 A HA -0.204 4.095 4.320 -0.036 0.000 0.230 79 A C 2.217 179.753 177.584 -0.079 0.000 1.593 79 A CA 2.297 54.282 52.037 -0.086 0.000 0.728 79 A CB -0.901 18.007 19.000 -0.155 0.000 0.848 79 A HN 0.530 nan 8.150 nan 0.000 0.490 80 L N -0.473 120.710 121.223 -0.066 0.000 2.688 80 L HA 0.129 4.447 4.340 -0.036 0.000 0.234 80 L C 2.117 178.962 176.870 -0.042 0.000 1.192 80 L CA 0.326 55.131 54.840 -0.059 0.000 0.984 80 L CB -0.177 41.832 42.059 -0.083 0.000 1.232 80 L HN 0.431 nan 8.230 nan 0.000 0.465 81 S N 1.459 117.138 115.700 -0.035 0.000 2.363 81 S HA -0.244 4.205 4.470 -0.036 0.000 0.218 81 S C 1.831 176.422 174.600 -0.015 0.000 1.035 81 S CA 2.147 60.329 58.200 -0.030 0.000 1.043 81 S CB -0.167 63.018 63.200 -0.024 0.000 0.986 81 S HN 0.766 nan 8.310 nan 0.000 0.423 82 D N 0.352 120.750 120.400 -0.003 0.000 2.315 82 D HA -0.153 4.465 4.640 -0.036 0.000 0.211 82 D C 1.692 178.016 176.300 0.040 0.000 0.977 82 D CA 0.794 54.802 54.000 0.013 0.000 0.894 82 D CB -0.214 40.595 40.800 0.015 0.000 0.910 82 D HN 0.336 nan 8.370 nan 0.000 0.490 83 L N 0.619 121.874 121.223 0.052 0.000 2.341 83 L HA 0.000 4.319 4.340 -0.036 0.000 0.214 83 L C 2.653 179.634 176.870 0.185 0.000 1.115 83 L CA 0.673 55.598 54.840 0.142 0.000 0.820 83 L CB -0.520 41.601 42.059 0.104 0.000 0.944 83 L HN 0.035 nan 8.230 nan 0.000 0.452 84 S N -0.658 115.066 115.700 0.041 0.000 2.345 84 S HA -0.151 4.298 4.470 -0.036 0.000 0.219 84 S C 1.960 176.563 174.600 0.004 0.000 1.031 84 S CA 1.013 59.198 58.200 -0.025 0.000 0.984 84 S CB -0.182 62.964 63.200 -0.090 0.000 0.874 84 S HN 0.466 nan 8.310 nan 0.000 0.451 85 N N 1.033 119.739 118.700 0.010 0.000 2.049 85 N HA -0.181 4.537 4.740 -0.036 0.000 0.198 85 N C 1.798 177.346 175.510 0.063 0.000 1.030 85 N CA 1.880 54.954 53.050 0.040 0.000 0.870 85 N CB -0.587 37.918 38.487 0.030 0.000 1.045 85 N HN 0.374 nan 8.380 nan 0.000 0.434 86 L N 0.788 122.028 121.223 0.028 0.000 2.046 86 L HA -0.148 4.171 4.340 -0.036 0.000 0.208 86 L C 1.850 178.630 176.870 -0.150 0.000 1.077 86 L CA 1.890 56.687 54.840 -0.071 0.000 0.747 86 L CB -0.650 41.329 42.059 -0.133 0.000 0.896 86 L HN 0.236 nan 8.230 nan 0.000 0.432 87 H N -1.305 117.765 119.070 0.000 0.000 2.355 87 H HA 0.212 4.748 4.556 -0.034 0.000 0.303 87 H C 2.050 177.375 175.328 -0.006 0.000 1.061 87 H CA 1.246 57.306 56.048 0.020 0.000 1.368 87 H CB -0.196 29.630 29.762 0.106 0.000 1.412 87 H HN 0.452 nan 8.280 nan 0.000 0.523 88 A N -0.034 122.786 122.820 -0.001 0.000 1.850 88 A HA -0.124 4.174 4.320 -0.036 0.000 0.212 88 A C 2.030 179.621 177.584 0.012 0.000 1.208 88 A CA 1.701 53.598 52.037 -0.233 0.000 0.609 88 A CB -0.626 18.005 19.000 -0.615 0.000 0.860 88 A HN 0.509 nan 8.150 nan 0.000 0.448 89 H N -0.533 118.506 119.070 -0.052 0.000 2.384 89 H HA 0.109 4.650 4.556 -0.025 0.000 0.300 89 H C 2.017 177.357 175.328 0.021 0.000 1.057 89 H CA 1.995 58.047 56.048 0.007 0.000 1.370 89 H CB 0.014 29.767 29.762 -0.015 0.000 1.417 89 H HN 0.400 nan 8.280 nan 0.000 0.527 90 K N -0.034 120.288 120.400 -0.131 0.000 2.017 90 K HA 0.016 4.314 4.320 -0.036 0.000 0.207 90 K C 2.093 178.623 176.600 -0.117 0.000 1.035 90 K CA 1.048 57.223 56.287 -0.187 0.000 0.947 90 K CB -0.061 32.381 32.500 -0.097 0.000 0.749 90 K HN 0.295 nan 8.250 nan 0.000 0.443 91 L N 0.729 121.905 121.223 -0.080 0.000 2.217 91 L HA 0.049 4.368 4.340 -0.036 0.000 0.211 91 L C 0.329 177.238 176.870 0.065 0.000 1.107 91 L CA 0.425 55.237 54.840 -0.047 0.000 0.783 91 L CB -0.311 41.668 42.059 -0.133 0.000 0.919 91 L HN 0.282 nan 8.230 nan 0.000 0.442 92 R N 0.092 120.654 120.500 0.103 0.000 3.152 92 R HA -0.122 4.196 4.340 -0.036 0.000 0.252 92 R C -0.736 175.744 176.300 0.299 0.000 0.930 92 R CA -0.165 56.076 56.100 0.235 0.000 0.642 92 R CB -2.191 28.216 30.300 0.178 0.000 1.205 92 R HN 0.091 nan 8.270 nan 0.000 0.452 93 V N 1.232 121.292 119.914 0.243 0.000 2.555 93 V HA 0.025 4.123 4.120 -0.036 0.000 0.286 93 V C 1.152 177.463 176.094 0.360 0.000 1.044 93 V CA -0.275 62.077 62.300 0.088 0.000 1.026 93 V CB 1.261 33.008 31.823 -0.126 0.000 0.981 93 V HN 0.238 nan 8.190 nan 0.000 0.480 94 D N 7.455 128.055 120.400 0.335 0.000 2.455 94 D HA 0.052 4.671 4.640 -0.036 0.000 0.241 94 D C -1.300 175.213 176.300 0.355 0.000 1.138 94 D CA -1.488 52.679 54.000 0.279 0.000 0.877 94 D CB 1.845 42.777 40.800 0.221 0.000 1.187 94 D HN 0.290 nan 8.370 nan 0.000 0.451 95 P HA -0.095 nan 4.420 nan 0.000 0.230 95 P C 1.560 179.054 177.300 0.324 0.000 1.158 95 P CA 0.260 63.601 63.100 0.401 0.000 0.769 95 P CB 0.400 32.223 31.700 0.204 0.000 0.807 96 V N 1.085 121.105 119.914 0.177 0.000 2.427 96 V HA -0.206 3.893 4.120 -0.036 0.000 0.248 96 V C 2.379 178.486 176.094 0.022 0.000 1.051 96 V CA 1.739 64.086 62.300 0.078 0.000 1.048 96 V CB -1.230 30.614 31.823 0.036 0.000 0.666 96 V HN 0.165 nan 8.190 nan 0.000 0.456 97 N N 0.058 118.754 118.700 -0.007 0.000 2.205 97 N HA -0.176 4.542 4.740 -0.036 0.000 0.186 97 N C 1.706 177.039 175.510 -0.294 0.000 1.015 97 N CA 1.555 54.496 53.050 -0.181 0.000 0.862 97 N CB -0.407 37.938 38.487 -0.237 0.000 0.986 97 N HN 0.481 nan 8.380 nan 0.000 0.429 98 F N 1.682 121.590 119.950 -0.070 0.000 2.216 98 F HA -0.055 4.450 4.527 -0.038 0.000 0.300 98 F C 2.356 178.105 175.800 -0.085 0.000 1.085 98 F CA 0.919 58.867 58.000 -0.087 0.000 1.326 98 F CB -0.153 38.792 39.000 -0.092 0.000 1.027 98 F HN -0.050 nan 8.300 nan 0.000 0.497 99 K N 0.457 120.898 120.400 0.069 0.000 2.002 99 K HA -0.134 4.164 4.320 -0.036 0.000 0.209 99 K C 2.012 178.568 176.600 -0.072 0.000 1.048 99 K CA 1.417 57.705 56.287 0.000 0.000 0.930 99 K CB -0.529 31.955 32.500 -0.027 0.000 0.714 99 K HN 0.239 nan 8.250 nan 0.000 0.438 100 L N 0.746 121.835 121.223 -0.223 0.000 2.042 100 L HA -0.211 4.108 4.340 -0.036 0.000 0.210 100 L C 2.431 179.202 176.870 -0.165 0.000 1.076 100 L CA 0.675 55.257 54.840 -0.430 0.000 0.749 100 L CB -0.495 41.099 42.059 -0.775 0.000 0.893 100 L HN 0.186 nan 8.230 nan 0.000 0.432 101 L N -0.984 120.160 121.223 -0.131 0.000 2.156 101 L HA -0.077 4.242 4.340 -0.036 0.000 0.208 101 L C 2.448 179.314 176.870 -0.007 0.000 1.095 101 L CA 1.527 56.320 54.840 -0.078 0.000 0.770 101 L CB -0.345 41.641 42.059 -0.123 0.000 0.914 101 L HN 0.054 nan 8.230 nan 0.000 0.439 102 S N -1.417 114.297 115.700 0.024 0.000 2.406 102 S HA -0.187 4.261 4.470 -0.036 0.000 0.228 102 S C 1.851 176.516 174.600 0.109 0.000 1.020 102 S CA 1.150 59.390 58.200 0.066 0.000 0.965 102 S CB -0.505 62.737 63.200 0.069 0.000 0.798 102 S HN 0.741 nan 8.310 nan 0.000 0.488 103 H N 0.874 119.959 119.070 0.024 0.000 2.326 103 H HA 0.020 4.554 4.556 -0.036 0.000 0.301 103 H C 2.031 177.400 175.328 0.069 0.000 1.081 103 H CA 1.573 57.658 56.048 0.062 0.000 1.334 103 H CB -0.863 28.937 29.762 0.063 0.000 1.385 103 H HN 0.326 nan 8.280 nan 0.000 0.504 104 C N 0.047 119.283 119.300 -0.105 0.000 2.432 104 C HA -0.004 4.435 4.460 -0.036 0.000 0.282 104 C C 2.868 177.788 174.990 -0.117 0.000 1.388 104 C CA 0.791 59.721 59.018 -0.147 0.000 1.777 104 C CB -1.253 26.485 27.740 -0.004 0.000 1.882 104 C HN 0.580 nan 8.230 nan 0.000 0.520 105 L N -0.148 121.048 121.223 -0.046 0.000 2.131 105 L HA 0.032 4.351 4.340 -0.036 0.000 0.206 105 L C 2.326 179.175 176.870 -0.036 0.000 1.087 105 L CA 1.432 56.276 54.840 0.007 0.000 0.767 105 L CB -0.281 41.833 42.059 0.092 0.000 0.917 105 L HN 0.266 nan 8.230 nan 0.000 0.441 106 L N -1.307 119.892 121.223 -0.041 0.000 2.093 106 L HA -0.174 4.145 4.340 -0.036 0.000 0.208 106 L C 2.432 179.096 176.870 -0.343 0.000 1.085 106 L CA 1.220 56.003 54.840 -0.096 0.000 0.755 106 L CB -0.547 41.542 42.059 0.049 0.000 0.904 106 L HN 0.238 nan 8.230 nan 0.000 0.435 107 S N -1.109 114.402 115.700 -0.315 0.000 2.402 107 S HA -0.136 4.312 4.470 -0.036 0.000 0.229 107 S C 1.965 176.351 174.600 -0.356 0.000 1.021 107 S CA 1.547 59.541 58.200 -0.343 0.000 0.974 107 S CB -0.260 62.744 63.200 -0.327 0.000 0.800 107 S HN 0.421 nan 8.310 nan 0.000 0.484 108 T N 2.785 117.157 114.554 -0.303 0.000 2.732 108 T HA 0.058 4.387 4.350 -0.036 0.000 0.261 108 T C 1.710 176.135 174.700 -0.459 0.000 1.040 108 T CA 0.855 62.773 62.100 -0.305 0.000 1.145 108 T CB -0.394 68.367 68.868 -0.178 0.000 0.866 108 T HN 0.114 nan 8.240 nan 0.000 0.427 109 L N 1.429 122.376 121.223 -0.459 0.000 2.012 109 L HA -0.042 4.277 4.340 -0.036 0.000 0.210 109 L C 2.841 179.358 176.870 -0.587 0.000 1.073 109 L CA 1.759 56.308 54.840 -0.485 0.000 0.748 109 L CB -1.241 40.676 42.059 -0.236 0.000 0.891 109 L HN 0.240 nan 8.230 nan 0.000 0.431 110 A N -0.982 121.297 122.820 -0.901 0.000 1.892 110 A HA -0.197 4.102 4.320 -0.036 0.000 0.218 110 A C 2.436 179.751 177.584 -0.448 0.000 1.188 110 A CA 2.144 53.664 52.037 -0.861 0.000 0.631 110 A CB -1.069 17.407 19.000 -0.874 0.000 0.822 110 A HN 0.217 nan 8.150 nan 0.000 0.447 111 V N -0.548 119.100 119.914 -0.443 0.000 2.343 111 V HA -0.236 3.862 4.120 -0.036 0.000 0.247 111 V C 2.381 178.212 176.094 -0.438 0.000 1.051 111 V CA 2.158 64.202 62.300 -0.427 0.000 1.036 111 V CB -0.872 30.632 31.823 -0.531 0.000 0.654 111 V HN 0.673 nan 8.190 nan 0.000 0.451 112 H N -1.280 117.582 119.070 -0.346 0.000 2.525 112 H HA 0.297 4.832 4.556 -0.036 0.000 0.275 112 H C 0.790 176.009 175.328 -0.181 0.000 0.984 112 H CA 0.642 56.514 56.048 -0.292 0.000 1.264 112 H CB 0.483 29.944 29.762 -0.501 0.000 1.432 112 H HN 0.306 nan 8.280 nan 0.000 0.549 113 L N 2.379 123.552 121.223 -0.083 0.000 2.678 113 L HA 0.178 4.497 4.340 -0.036 0.000 0.250 113 L C -1.660 175.224 176.870 0.023 0.000 1.455 113 L CA -1.242 53.598 54.840 -0.001 0.000 0.823 113 L CB 1.782 43.868 42.059 0.045 0.000 1.107 113 L HN -0.044 nan 8.230 nan 0.000 0.514 114 P HA -0.154 nan 4.420 nan 0.000 0.214 114 P C 0.734 178.089 177.300 0.093 0.000 1.163 114 P CA 1.471 64.591 63.100 0.034 0.000 0.883 114 P CB 0.205 31.902 31.700 -0.004 0.000 0.788 115 N N 0.214 118.955 118.700 0.068 0.000 2.381 115 N HA -0.107 4.612 4.740 -0.036 0.000 0.182 115 N C 0.951 176.513 175.510 0.086 0.000 1.025 115 N CA 1.180 54.271 53.050 0.069 0.000 0.888 115 N CB -0.679 37.836 38.487 0.047 0.000 0.965 115 N HN 0.339 nan 8.380 nan 0.000 0.438 116 D N -0.845 119.622 120.400 0.111 0.000 2.354 116 D HA 0.023 4.641 4.640 -0.036 0.000 0.209 116 D C -0.135 176.269 176.300 0.173 0.000 1.015 116 D CA 0.042 54.114 54.000 0.120 0.000 0.867 116 D CB -0.020 40.849 40.800 0.115 0.000 0.933 116 D HN 0.099 nan 8.370 nan 0.000 0.520 117 F N 2.601 122.566 119.950 0.024 0.000 2.759 117 F HA 0.183 4.689 4.527 -0.036 0.000 0.322 117 F C 0.761 176.592 175.800 0.052 0.000 1.199 117 F CA -0.736 57.281 58.000 0.027 0.000 1.272 117 F CB -0.799 38.192 39.000 -0.016 0.000 1.467 117 F HN -0.211 nan 8.300 nan 0.000 0.561 118 T N -0.200 114.327 114.554 -0.046 0.000 2.701 118 T HA 0.144 4.472 4.350 -0.036 0.000 0.303 118 T C -1.565 173.049 174.700 -0.143 0.000 1.030 118 T CA -1.156 60.913 62.100 -0.051 0.000 1.010 118 T CB 0.610 69.465 68.868 -0.021 0.000 1.007 118 T HN 0.101 nan 8.240 nan 0.000 0.532 119 P HA 0.076 nan 4.420 nan 0.000 0.217 119 P C 1.635 178.877 177.300 -0.098 0.000 1.151 119 P CA 1.224 64.279 63.100 -0.074 0.000 0.828 119 P CB -0.326 31.345 31.700 -0.048 0.000 0.788 120 A N -0.403 122.373 122.820 -0.073 0.000 1.873 120 A HA -0.135 4.164 4.320 -0.036 0.000 0.215 120 A C 2.300 179.850 177.584 -0.056 0.000 1.186 120 A CA 1.744 53.747 52.037 -0.056 0.000 0.616 120 A CB -1.700 17.280 19.000 -0.034 0.000 0.823 120 A HN 0.011 nan 8.150 nan 0.000 0.442 121 V N -0.132 119.737 119.914 -0.075 0.000 2.407 121 V HA -0.315 3.783 4.120 -0.036 0.000 0.248 121 V C 2.404 178.426 176.094 -0.119 0.000 1.055 121 V CA 2.314 64.571 62.300 -0.071 0.000 1.049 121 V CB -1.200 30.586 31.823 -0.061 0.000 0.662 121 V HN 0.854 nan 8.190 nan 0.000 0.455 122 H N 0.165 118.964 119.070 -0.451 0.000 2.387 122 H HA -0.182 4.352 4.556 -0.036 0.000 0.299 122 H C 2.228 177.465 175.328 -0.151 0.000 1.099 122 H CA 1.369 57.099 56.048 -0.529 0.000 1.315 122 H CB 0.136 29.518 29.762 -0.633 0.000 1.380 122 H HN 0.440 nan 8.280 nan 0.000 0.513 123 A N -0.006 122.810 122.820 -0.007 0.000 1.872 123 A HA -0.125 4.174 4.320 -0.036 0.000 0.214 123 A C 2.581 180.193 177.584 0.047 0.000 1.187 123 A CA 1.435 53.458 52.037 -0.024 0.000 0.614 123 A CB -0.686 18.274 19.000 -0.066 0.000 0.826 123 A HN 0.470 nan 8.150 nan 0.000 0.442 124 S N -0.103 115.623 115.700 0.043 0.000 2.359 124 S HA -0.137 4.312 4.470 -0.036 0.000 0.224 124 S C 1.584 176.260 174.600 0.127 0.000 1.035 124 S CA 1.584 59.823 58.200 0.064 0.000 1.018 124 S CB -0.402 62.824 63.200 0.042 0.000 0.876 124 S HN 0.367 nan 8.310 nan 0.000 0.448 125 L N 1.663 122.984 121.223 0.164 0.000 2.549 125 L HA 0.031 4.350 4.340 -0.036 0.000 0.229 125 L C 1.891 178.910 176.870 0.249 0.000 1.158 125 L CA 1.098 56.092 54.840 0.255 0.000 0.842 125 L CB -0.343 41.899 42.059 0.305 0.000 0.952 125 L HN 0.258 nan 8.230 nan 0.000 0.452 126 D N -1.029 119.491 120.400 0.199 0.000 2.327 126 D HA -0.093 4.526 4.640 -0.036 0.000 0.205 126 D C 1.932 178.295 176.300 0.103 0.000 0.989 126 D CA 0.357 54.456 54.000 0.164 0.000 0.873 126 D CB 0.657 41.550 40.800 0.154 0.000 0.955 126 D HN 0.070 nan 8.370 nan 0.000 0.515 127 K N 0.043 120.507 120.400 0.107 0.000 2.031 127 K HA -0.040 4.259 4.320 -0.036 0.000 0.205 127 K C 1.810 178.467 176.600 0.094 0.000 1.049 127 K CA 0.451 56.786 56.287 0.079 0.000 0.939 127 K CB -0.712 31.834 32.500 0.077 0.000 0.717 127 K HN 0.029 nan 8.250 nan 0.000 0.438 128 F N 1.309 121.252 119.950 -0.011 0.000 2.043 128 F HA -0.200 4.307 4.527 -0.034 0.000 0.297 128 F C 1.594 177.363 175.800 -0.053 0.000 1.121 128 F CA 1.622 59.593 58.000 -0.049 0.000 1.199 128 F CB -0.663 38.291 39.000 -0.077 0.000 0.968 128 F HN -0.050 nan 8.300 nan 0.000 0.478 129 L N -0.783 120.296 121.223 -0.240 0.000 2.046 129 L HA -0.224 4.095 4.340 -0.036 0.000 0.208 129 L C 2.772 179.525 176.870 -0.195 0.000 1.077 129 L CA 1.640 56.303 54.840 -0.296 0.000 0.747 129 L CB -0.912 41.108 42.059 -0.066 0.000 0.896 129 L HN 0.262 nan 8.230 nan 0.000 0.432 130 S N -1.388 114.254 115.700 -0.097 0.000 2.387 130 S HA -0.166 4.282 4.470 -0.036 0.000 0.226 130 S C 2.212 176.748 174.600 -0.108 0.000 1.026 130 S CA 1.543 59.702 58.200 -0.069 0.000 0.972 130 S CB -0.030 63.157 63.200 -0.021 0.000 0.814 130 S HN 0.360 nan 8.310 nan 0.000 0.477 131 S N -0.177 115.451 115.700 -0.120 0.000 2.436 131 S HA 0.041 4.490 4.470 -0.036 0.000 0.228 131 S C 1.674 176.160 174.600 -0.189 0.000 1.014 131 S CA 0.841 58.971 58.200 -0.118 0.000 0.950 131 S CB -0.242 62.921 63.200 -0.061 0.000 0.784 131 S HN 0.373 nan 8.310 nan 0.000 0.504 132 V N 1.217 120.953 119.914 -0.296 0.000 2.229 132 V HA -0.111 3.988 4.120 -0.036 0.000 0.243 132 V C 2.524 178.445 176.094 -0.289 0.000 1.042 132 V CA 2.152 64.240 62.300 -0.354 0.000 1.000 132 V CB -1.102 30.394 31.823 -0.546 0.000 0.637 132 V HN 0.463 nan 8.190 nan 0.000 0.446 133 S N -0.080 115.461 115.700 -0.265 0.000 2.389 133 S HA -0.215 4.233 4.470 -0.036 0.000 0.231 133 S C 1.409 175.770 174.600 -0.398 0.000 1.052 133 S CA 1.929 59.926 58.200 -0.337 0.000 1.053 133 S CB -0.508 62.587 63.200 -0.175 0.000 0.886 133 S HN 0.686 nan 8.310 nan 0.000 0.456 134 T N 1.319 115.722 114.554 -0.253 0.000 4.099 134 T HA 0.376 4.704 4.350 -0.036 0.000 0.223 134 T C 0.489 175.073 174.700 -0.194 0.000 0.968 134 T CA 0.042 62.019 62.100 -0.204 0.000 0.966 134 T CB -0.001 68.791 68.868 -0.128 0.000 1.328 134 T HN 0.137 nan 8.240 nan 0.000 0.783 135 V N -0.219 119.546 119.914 -0.249 0.000 3.034 135 V HA 0.092 4.191 4.120 -0.036 0.000 0.243 135 V C 1.477 177.424 176.094 -0.245 0.000 1.717 135 V CA 0.044 62.222 62.300 -0.203 0.000 1.035 135 V CB -0.003 31.721 31.823 -0.165 0.000 0.973 135 V HN 0.489 nan 8.190 nan 0.000 0.404 136 L N 1.064 122.077 121.223 -0.351 0.000 2.418 136 L HA 0.053 4.371 4.340 -0.036 0.000 0.218 136 L C 2.092 178.671 176.870 -0.484 0.000 1.125 136 L CA 1.798 56.406 54.840 -0.387 0.000 0.835 136 L CB -0.551 41.197 42.059 -0.518 0.000 0.953 136 L HN 0.559 nan 8.230 nan 0.000 0.454 137 T N -4.832 109.391 114.554 -0.551 0.000 3.054 137 T HA 0.031 4.359 4.350 -0.036 0.000 0.255 137 T C 1.859 176.313 174.700 -0.410 0.000 1.035 137 T CA 0.428 62.213 62.100 -0.526 0.000 0.941 137 T CB 0.140 68.775 68.868 -0.388 0.000 1.026 137 T HN 0.300 nan 8.240 nan 0.000 0.533 138 S N 2.038 117.556 115.700 -0.303 0.000 2.402 138 S HA -0.097 4.352 4.470 -0.036 0.000 0.229 138 S C 2.015 176.514 174.600 -0.167 0.000 1.021 138 S CA 0.625 58.716 58.200 -0.181 0.000 0.974 138 S CB -0.561 62.553 63.200 -0.143 0.000 0.800 138 S HN 0.362 nan 8.310 nan 0.000 0.484 139 K N 1.374 121.623 120.400 -0.251 0.000 2.366 139 K HA -0.157 4.142 4.320 -0.036 0.000 0.202 139 K C -0.004 176.553 176.600 -0.071 0.000 1.045 139 K CA 0.902 57.084 56.287 -0.176 0.000 0.934 139 K CB -0.515 31.873 32.500 -0.187 0.000 0.746 139 K HN 0.731 nan 8.250 nan 0.000 0.470 140 Y N 1.422 121.714 120.300 -0.013 0.000 3.007 140 Y HA 0.099 4.625 4.550 -0.040 0.000 0.390 140 Y C 0.821 176.711 175.900 -0.017 0.000 1.065 140 Y CA -0.914 57.181 58.100 -0.008 0.000 1.845 140 Y CB 0.169 38.622 38.460 -0.012 0.000 1.828 140 Y HN -0.118 nan 8.280 nan 0.000 0.458 141 R N 0.000 120.557 120.500 0.094 0.000 2.786 141 R HA 0.000 4.319 4.340 -0.036 0.000 0.208 141 R CA 0.000 56.127 56.100 0.045 0.000 0.921 141 R CB 0.000 30.307 30.300 0.011 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535