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 1g0b_1_A 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 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.312 62.300 0.019 0.000 1.235 1 V CB 0.000 31.840 31.823 0.028 0.000 1.184 2 L N 1.471 122.712 121.223 0.031 0.000 2.492 2 L HA 0.759 5.099 4.340 0.001 0.000 0.263 2 L C 0.751 177.630 176.870 0.015 0.000 1.062 2 L CA 0.243 55.100 54.840 0.029 0.000 0.817 2 L CB 0.975 43.063 42.059 0.048 0.000 1.441 2 L HN 0.372 nan 8.230 nan 0.000 0.493 3 S N -0.349 115.358 115.700 0.012 0.000 2.603 3 S HA 0.392 4.863 4.470 0.001 0.000 0.268 3 S C 1.085 175.686 174.600 0.002 0.000 1.317 3 S CA -0.104 58.099 58.200 0.005 0.000 1.012 3 S CB 1.244 64.445 63.200 0.003 0.000 0.926 3 S HN 0.715 nan 8.310 nan 0.000 0.539 4 A N 2.767 125.586 122.820 -0.002 0.000 1.908 4 A HA 0.075 4.395 4.320 0.001 0.000 0.218 4 A C 2.440 180.020 177.584 -0.007 0.000 1.181 4 A CA 2.049 54.083 52.037 -0.006 0.000 0.627 4 A CB -1.730 17.267 19.000 -0.006 0.000 0.818 4 A HN 1.439 nan 8.150 nan 0.000 0.445 5 A N -0.120 122.697 122.820 -0.005 0.000 1.902 5 A HA -0.195 4.126 4.320 0.001 0.000 0.217 5 A C 1.814 179.395 177.584 -0.006 0.000 1.181 5 A CA 1.857 53.891 52.037 -0.006 0.000 0.623 5 A CB -0.571 18.426 19.000 -0.005 0.000 0.818 5 A HN 0.487 nan 8.150 nan 0.000 0.443 6 D N -0.240 120.159 120.400 -0.001 0.000 2.117 6 D HA -0.122 4.518 4.640 0.001 0.000 0.197 6 D C 1.921 178.215 176.300 -0.009 0.000 0.987 6 D CA 1.452 55.455 54.000 0.004 0.000 0.829 6 D CB -0.260 40.551 40.800 0.019 0.000 0.961 6 D HN 0.453 nan 8.370 nan 0.000 0.460 7 K N 0.053 120.446 120.400 -0.013 0.000 2.063 7 K HA -0.083 4.238 4.320 0.001 0.000 0.208 7 K C 2.192 178.768 176.600 -0.040 0.000 1.048 7 K CA 1.298 57.566 56.287 -0.031 0.000 0.928 7 K CB -0.154 32.332 32.500 -0.024 0.000 0.713 7 K HN 0.029 nan 8.250 nan 0.000 0.442 8 T N 0.715 115.254 114.554 -0.024 0.000 2.708 8 T HA -0.114 4.237 4.350 0.001 0.000 0.266 8 T C 1.474 176.165 174.700 -0.015 0.000 1.037 8 T CA 1.526 63.615 62.100 -0.018 0.000 1.146 8 T CB -0.387 68.474 68.868 -0.011 0.000 0.865 8 T HN 0.334 nan 8.240 nan 0.000 0.435 9 N N 0.450 119.142 118.700 -0.012 0.000 2.104 9 N HA -0.102 4.639 4.740 0.001 0.000 0.190 9 N C 1.875 177.384 175.510 -0.002 0.000 1.024 9 N CA 0.984 54.031 53.050 -0.004 0.000 0.853 9 N CB -0.207 38.277 38.487 -0.004 0.000 1.008 9 N HN 0.125 nan 8.380 nan 0.000 0.424 10 V N 1.573 121.462 119.914 -0.042 0.000 2.307 10 V HA -0.215 3.906 4.120 0.001 0.000 0.245 10 V C 2.053 178.106 176.094 -0.068 0.000 1.045 10 V CA 1.622 63.855 62.300 -0.112 0.000 1.024 10 V CB -0.370 31.272 31.823 -0.301 0.000 0.651 10 V HN 0.259 nan 8.190 nan 0.000 0.449 11 K N 0.190 120.550 120.400 -0.065 0.000 2.057 11 K HA -0.112 4.209 4.320 0.001 0.000 0.207 11 K C 2.301 178.931 176.600 0.050 0.000 1.049 11 K CA 1.455 57.734 56.287 -0.014 0.000 0.931 11 K CB -0.411 32.071 32.500 -0.030 0.000 0.714 11 K HN 0.475 nan 8.250 nan 0.000 0.440 12 A N 1.477 124.317 122.820 0.033 0.000 1.873 12 A HA -0.103 4.217 4.320 0.001 0.000 0.215 12 A C 2.382 180.009 177.584 0.072 0.000 1.186 12 A CA 1.819 53.882 52.037 0.043 0.000 0.616 12 A CB -0.757 18.258 19.000 0.026 0.000 0.823 12 A HN 0.324 nan 8.150 nan 0.000 0.442 13 A N -1.730 121.147 122.820 0.095 0.000 1.933 13 A HA -0.191 4.130 4.320 0.001 0.000 0.218 13 A C 2.128 179.808 177.584 0.161 0.000 1.175 13 A CA 1.280 53.396 52.037 0.132 0.000 0.628 13 A CB -0.860 18.238 19.000 0.163 0.000 0.814 13 A HN 0.814 nan 8.150 nan 0.000 0.444 14 W N 1.499 122.789 121.300 -0.017 0.000 2.402 14 W HA -0.183 4.480 4.660 0.004 0.000 0.286 14 W C 2.602 179.122 176.519 0.001 0.000 1.221 14 W CA 1.821 59.160 57.345 -0.010 0.000 1.257 14 W CB -0.099 29.317 29.460 -0.074 0.000 1.120 14 W HN 0.579 nan 8.180 nan 0.000 0.551 15 S N 0.501 116.262 115.700 0.102 0.000 2.399 15 S HA -0.219 4.252 4.470 0.001 0.000 0.231 15 S C 1.577 176.156 174.600 -0.036 0.000 1.022 15 S CA 1.406 59.621 58.200 0.026 0.000 0.983 15 S CB -0.394 62.827 63.200 0.036 0.000 0.803 15 S HN 0.136 nan 8.310 nan 0.000 0.480 16 K N 0.691 121.074 120.400 -0.027 0.000 2.217 16 K HA 0.219 4.539 4.320 0.001 0.000 0.202 16 K C 1.964 178.527 176.600 -0.062 0.000 1.051 16 K CA 0.810 57.085 56.287 -0.019 0.000 0.952 16 K CB -0.354 32.162 32.500 0.027 0.000 0.736 16 K HN 0.256 nan 8.250 nan 0.000 0.453 17 V N 0.304 120.093 119.914 -0.207 0.000 2.358 17 V HA -0.128 3.993 4.120 0.001 0.000 0.246 17 V C 1.641 177.521 176.094 -0.358 0.000 1.047 17 V CA 1.608 63.691 62.300 -0.363 0.000 1.035 17 V CB -1.101 30.169 31.823 -0.920 0.000 0.658 17 V HN 0.635 nan 8.190 nan 0.000 0.452 18 G N 0.468 109.070 108.800 -0.331 0.000 2.651 18 G HA2 -0.346 3.615 3.960 0.001 0.000 0.315 18 G HA3 -0.346 3.615 3.960 0.001 0.000 0.315 18 G C 0.994 175.705 174.900 -0.315 0.000 1.258 18 G CA 0.409 45.358 45.100 -0.253 0.000 1.002 18 G HN 1.050 nan 8.290 nan 0.000 0.551 19 G N -0.929 107.637 108.800 -0.390 0.000 3.124 19 G HA2 0.330 4.291 3.960 0.001 0.000 0.212 19 G HA3 0.330 4.291 3.960 0.001 0.000 0.212 19 G C 0.933 175.505 174.900 -0.547 0.000 1.181 19 G CA 1.128 45.987 45.100 -0.401 0.000 0.803 19 G HN 0.745 nan 8.290 nan 0.000 0.529 20 H N -0.100 118.695 119.070 -0.460 0.000 2.551 20 H HA 0.294 4.851 4.556 0.000 0.000 0.271 20 H C 2.430 177.284 175.328 -0.790 0.000 0.984 20 H CA 0.327 55.934 56.048 -0.734 0.000 1.164 20 H CB 0.336 29.323 29.762 -1.292 0.000 1.437 20 H HN 0.355 nan 8.280 nan 0.000 0.550 21 A N 1.145 123.718 122.820 -0.412 0.000 1.903 21 A HA -0.191 4.130 4.320 0.001 0.000 0.219 21 A C 2.723 180.291 177.584 -0.028 0.000 1.191 21 A CA 1.922 53.858 52.037 -0.167 0.000 0.638 21 A CB -1.144 17.888 19.000 0.053 0.000 0.823 21 A HN 0.460 nan 8.150 nan 0.000 0.451 22 G N -0.963 107.804 108.800 -0.056 0.000 2.453 22 G HA2 -0.236 3.724 3.960 0.001 0.000 0.215 22 G HA3 -0.236 3.724 3.960 0.001 0.000 0.215 22 G C 1.462 176.363 174.900 0.002 0.000 1.201 22 G CA 0.988 46.083 45.100 -0.007 0.000 0.784 22 G HN 0.636 nan 8.290 nan 0.000 0.545 23 E N -0.602 119.569 120.200 -0.049 0.000 2.085 23 E HA -0.168 4.183 4.350 0.001 0.000 0.194 23 E C 2.330 179.005 176.600 0.126 0.000 0.994 23 E CA 1.069 57.470 56.400 0.001 0.000 0.801 23 E CB -0.185 29.480 29.700 -0.058 0.000 0.743 23 E HN 0.507 nan 8.360 nan 0.000 0.453 24 Y N -0.168 120.083 120.300 -0.082 0.000 2.242 24 Y HA -0.051 4.498 4.550 -0.000 0.000 0.291 24 Y C 2.491 178.386 175.900 -0.008 0.000 1.137 24 Y CA 1.022 59.071 58.100 -0.085 0.000 1.181 24 Y CB -1.210 37.184 38.460 -0.110 0.000 0.989 24 Y HN 0.074 nan 8.280 nan 0.000 0.527 25 G N -0.339 108.574 108.800 0.189 0.000 2.418 25 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 25 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 25 G C 1.965 176.917 174.900 0.087 0.000 1.158 25 G CA 1.184 46.366 45.100 0.135 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.545 26 A N 0.639 123.508 122.820 0.083 0.000 1.898 26 A HA -0.007 4.314 4.320 0.001 0.000 0.216 26 A C 2.156 179.767 177.584 0.045 0.000 1.181 26 A CA 1.997 54.072 52.037 0.064 0.000 0.620 26 A CB -0.435 18.594 19.000 0.048 0.000 0.819 26 A HN 0.480 nan 8.150 nan 0.000 0.442 27 E N -0.168 120.068 120.200 0.060 0.000 2.106 27 E HA -0.069 4.282 4.350 0.001 0.000 0.192 27 E C 2.098 178.705 176.600 0.012 0.000 0.984 27 E CA 0.902 57.333 56.400 0.051 0.000 0.806 27 E CB -0.247 29.502 29.700 0.082 0.000 0.750 27 E HN 0.523 nan 8.360 nan 0.000 0.458 28 A N 1.078 123.899 122.820 0.003 0.000 1.902 28 A HA -0.166 4.154 4.320 0.001 0.000 0.217 28 A C 2.180 179.699 177.584 -0.109 0.000 1.181 28 A CA 1.189 53.204 52.037 -0.037 0.000 0.623 28 A CB -0.670 18.327 19.000 -0.004 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -1.030 120.109 121.223 -0.139 0.000 2.017 29 L HA -0.208 4.133 4.340 0.001 0.000 0.208 29 L C 2.680 179.305 176.870 -0.410 0.000 1.073 29 L CA 1.863 56.472 54.840 -0.385 0.000 0.745 29 L CB -0.518 41.403 42.059 -0.229 0.000 0.894 29 L HN 0.571 nan 8.230 nan 0.000 0.432 30 E N 0.316 120.473 120.200 -0.072 0.000 2.085 30 E HA -0.244 4.106 4.350 0.001 0.000 0.194 30 E C 2.356 178.981 176.600 0.041 0.000 0.994 30 E CA 1.208 57.653 56.400 0.075 0.000 0.801 30 E CB 0.106 29.864 29.700 0.097 0.000 0.743 30 E HN 0.353 nan 8.360 nan 0.000 0.453 31 R N -0.158 120.337 120.500 -0.009 0.000 2.115 31 R HA -0.093 4.248 4.340 0.001 0.000 0.230 31 R C 2.474 178.791 176.300 0.029 0.000 1.111 31 R CA 1.404 57.508 56.100 0.006 0.000 0.976 31 R CB -0.254 30.040 30.300 -0.010 0.000 0.870 31 R HN 0.342 nan 8.270 nan 0.000 0.445 32 M N 0.047 119.621 119.600 -0.042 0.000 2.099 32 M HA -0.129 4.352 4.480 0.001 0.000 0.262 32 M C 1.322 177.670 176.300 0.080 0.000 1.067 32 M CA 1.743 57.067 55.300 0.041 0.000 1.124 32 M CB 0.002 32.472 32.600 -0.217 0.000 1.353 32 M HN -0.009 nan 8.290 nan 0.000 0.410 33 F N 0.803 120.810 119.950 0.095 0.000 2.134 33 F HA -0.178 4.349 4.527 0.000 0.000 0.299 33 F C 2.119 177.948 175.800 0.048 0.000 1.097 33 F CA 1.283 59.323 58.000 0.066 0.000 1.264 33 F CB -1.139 37.867 39.000 0.009 0.000 1.001 33 F HN 0.147 nan 8.300 nan 0.000 0.479 34 L N -0.870 120.465 121.223 0.187 0.000 2.044 34 L HA -0.046 4.295 4.340 0.001 0.000 0.205 34 L C 2.727 179.574 176.870 -0.037 0.000 1.075 34 L CA 1.405 56.289 54.840 0.074 0.000 0.747 34 L CB -1.342 40.750 42.059 0.054 0.000 0.903 34 L HN 0.237 nan 8.230 nan 0.000 0.435 35 G N -0.402 108.319 108.800 -0.131 0.000 2.403 35 G HA2 -0.135 3.826 3.960 0.001 0.000 0.216 35 G HA3 -0.135 3.826 3.960 0.001 0.000 0.216 35 G C 0.339 174.752 174.900 -0.812 0.000 1.154 35 G CA 0.185 44.982 45.100 -0.506 0.000 0.784 35 G HN 0.255 nan 8.290 nan 0.000 0.538 36 F N 0.061 120.056 119.950 0.075 0.000 2.660 36 F HA 0.380 4.907 4.527 0.001 0.000 0.352 36 F C -1.957 173.918 175.800 0.125 0.000 1.257 36 F CA -2.189 55.860 58.000 0.082 0.000 1.200 36 F CB 2.152 41.192 39.000 0.066 0.000 1.473 36 F HN -0.109 nan 8.300 nan 0.000 0.561 37 P HA -0.181 nan 4.420 nan 0.000 0.218 37 P C 1.787 179.209 177.300 0.203 0.000 1.146 37 P CA 1.765 64.975 63.100 0.185 0.000 0.813 37 P CB -0.081 31.680 31.700 0.103 0.000 0.778 38 T N -3.550 111.130 114.554 0.209 0.000 2.849 38 T HA -0.186 4.165 4.350 0.001 0.000 0.270 38 T C 1.729 176.584 174.700 0.259 0.000 1.066 38 T CA 1.982 64.195 62.100 0.188 0.000 1.130 38 T CB -1.864 67.105 68.868 0.169 0.000 0.864 38 T HN 0.251 nan 8.240 nan 0.000 0.481 39 T N 0.032 114.794 114.554 0.347 0.000 3.007 39 T HA 0.045 4.396 4.350 0.001 0.000 0.270 39 T C 1.784 176.858 174.700 0.622 0.000 1.107 39 T CA 0.650 63.038 62.100 0.481 0.000 1.118 39 T CB -0.471 68.617 68.868 0.367 0.000 0.889 39 T HN 0.451 nan 8.240 nan 0.000 0.506 40 K N 1.250 121.915 120.400 0.443 0.000 2.283 40 K HA -0.061 4.260 4.320 0.001 0.000 0.202 40 K C 2.646 179.352 176.600 0.176 0.000 1.048 40 K CA 1.539 57.973 56.287 0.245 0.000 0.948 40 K CB -0.453 32.087 32.500 0.067 0.000 0.742 40 K HN 0.677 nan 8.250 nan 0.000 0.458 41 T N -1.715 112.910 114.554 0.119 0.000 2.977 41 T HA -0.161 4.190 4.350 0.001 0.000 0.271 41 T C 1.474 176.044 174.700 -0.216 0.000 1.105 41 T CA 0.929 62.981 62.100 -0.081 0.000 1.116 41 T CB -0.295 68.469 68.868 -0.174 0.000 0.878 41 T HN 0.209 nan 8.240 nan 0.000 0.509 42 Y N -0.043 120.231 120.300 -0.043 0.000 2.511 42 Y HA 0.405 4.956 4.550 0.001 0.000 0.279 42 Y C 0.362 175.857 175.900 -0.675 0.000 1.157 42 Y CA -0.626 57.264 58.100 -0.350 0.000 1.300 42 Y CB 0.173 38.337 38.460 -0.493 0.000 1.052 42 Y HN 0.253 nan 8.280 nan 0.000 0.529 43 F N 0.415 120.292 119.950 -0.122 0.000 2.597 43 F HA 0.341 4.869 4.527 0.002 0.000 0.336 43 F C -1.795 173.842 175.800 -0.272 0.000 1.432 43 F CA -2.477 55.259 58.000 -0.441 0.000 1.120 43 F CB 0.502 39.054 39.000 -0.746 0.000 1.253 43 F HN -0.116 nan 8.300 nan 0.000 0.546 44 P HA -0.179 nan 4.420 nan 0.000 0.218 44 P C 0.904 178.282 177.300 0.130 0.000 1.149 44 P CA 1.693 64.840 63.100 0.078 0.000 0.817 44 P CB -0.234 31.519 31.700 0.088 0.000 0.785 45 H N -4.006 115.151 119.070 0.146 0.000 2.543 45 H HA 0.279 4.836 4.556 0.002 0.000 0.269 45 H C -0.040 175.474 175.328 0.310 0.000 1.005 45 H CA -0.549 55.613 56.048 0.189 0.000 1.146 45 H CB -0.804 29.063 29.762 0.175 0.000 1.353 45 H HN -0.015 nan 8.280 nan 0.000 0.595 46 F N 1.782 121.576 119.950 -0.260 0.000 2.469 46 F HA 0.202 4.730 4.527 0.001 0.000 0.332 46 F C -0.102 175.606 175.800 -0.154 0.000 1.103 46 F CA -1.989 55.880 58.000 -0.218 0.000 0.979 46 F CB 1.554 40.387 39.000 -0.279 0.000 1.137 46 F HN 0.111 nan 8.300 nan 0.000 0.463 47 D N 4.032 124.380 120.400 -0.087 0.000 2.339 47 D HA 0.183 4.824 4.640 0.001 0.000 0.241 47 D C 0.334 176.586 176.300 -0.080 0.000 1.183 47 D CA 0.164 54.119 54.000 -0.075 0.000 0.859 47 D CB 0.545 41.292 40.800 -0.089 0.000 1.067 47 D HN 0.531 nan 8.370 nan 0.000 0.484 48 L N 2.613 123.784 121.223 -0.087 0.000 2.592 48 L HA 0.088 4.429 4.340 0.001 0.000 0.227 48 L C 1.157 178.001 176.870 -0.043 0.000 1.127 48 L CA -0.268 54.491 54.840 -0.134 0.000 0.884 48 L CB -0.493 41.385 42.059 -0.302 0.000 1.065 48 L HN 0.348 nan 8.230 nan 0.000 0.457 49 S N -1.404 114.286 115.700 -0.018 0.000 2.589 49 S HA -0.025 4.446 4.470 0.001 0.000 0.265 49 S C 0.056 174.691 174.600 0.058 0.000 1.342 49 S CA -0.420 57.798 58.200 0.029 0.000 1.005 49 S CB 0.424 63.638 63.200 0.024 0.000 0.909 49 S HN 0.367 nan 8.310 nan 0.000 0.555 50 H N 0.394 119.476 119.070 0.021 0.000 2.928 50 H HA 0.416 4.972 4.556 0.001 0.000 0.338 50 H C 1.569 176.909 175.328 0.021 0.000 1.047 50 H CA 1.310 57.376 56.048 0.030 0.000 1.435 50 H CB -0.106 29.672 29.762 0.027 0.000 1.428 50 H HN 1.183 nan 8.280 nan 0.000 0.590 51 G N 3.024 111.542 108.800 -0.470 0.000 2.176 51 G HA2 -0.346 3.614 3.960 0.001 0.000 0.253 51 G HA3 -0.346 3.614 3.960 0.001 0.000 0.253 51 G C 0.454 175.293 174.900 -0.101 0.000 0.979 51 G CA 0.370 45.336 45.100 -0.224 0.000 0.641 51 G HN 0.945 nan 8.290 nan 0.000 0.530 52 S N 0.372 116.017 115.700 -0.091 0.000 2.558 52 S HA 0.460 4.931 4.470 0.001 0.000 0.293 52 S C 1.894 176.443 174.600 -0.084 0.000 1.292 52 S CA 0.755 58.910 58.200 -0.076 0.000 1.063 52 S CB 1.010 64.162 63.200 -0.079 0.000 0.831 52 S HN 1.752 nan 8.310 nan 0.000 0.499 53 A N 4.386 127.155 122.820 -0.084 0.000 1.969 53 A HA -0.066 4.255 4.320 0.001 0.000 0.218 53 A C 2.183 179.707 177.584 -0.101 0.000 1.169 53 A CA 1.436 53.429 52.037 -0.074 0.000 0.635 53 A CB -0.563 18.399 19.000 -0.063 0.000 0.810 53 A HN 0.964 nan 8.150 nan 0.000 0.445 54 Q N -0.463 119.219 119.800 -0.197 0.000 2.079 54 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 54 Q C 2.106 177.998 176.000 -0.179 0.000 0.974 54 Q CA 1.573 57.156 55.803 -0.367 0.000 0.840 54 Q CB -0.339 27.880 28.738 -0.865 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.430 55 V N 1.429 121.300 119.914 -0.072 0.000 2.343 55 V HA -0.261 3.860 4.120 0.001 0.000 0.247 55 V C 2.257 178.426 176.094 0.124 0.000 1.051 55 V CA 1.891 64.278 62.300 0.146 0.000 1.036 55 V CB -0.520 31.382 31.823 0.131 0.000 0.654 55 V HN 0.245 nan 8.190 nan 0.000 0.451 56 K N 1.602 122.022 120.400 0.032 0.000 2.032 56 K HA -0.123 4.198 4.320 0.001 0.000 0.209 56 K C 2.023 178.654 176.600 0.052 0.000 1.048 56 K CA 2.065 58.366 56.287 0.023 0.000 0.927 56 K CB -0.856 31.636 32.500 -0.013 0.000 0.712 56 K HN 0.368 nan 8.250 nan 0.000 0.441 57 A N -0.598 122.254 122.820 0.053 0.000 1.930 57 A HA -0.143 4.178 4.320 0.001 0.000 0.217 57 A C 2.104 179.773 177.584 0.141 0.000 1.175 57 A CA 1.833 53.915 52.037 0.075 0.000 0.627 57 A CB -0.871 18.160 19.000 0.053 0.000 0.815 57 A HN 0.590 nan 8.150 nan 0.000 0.443 58 H N -0.497 118.654 119.070 0.135 0.000 2.395 58 H HA 0.052 4.609 4.556 0.001 0.000 0.299 58 H C 2.210 177.642 175.328 0.174 0.000 1.070 58 H CA 1.415 57.606 56.048 0.239 0.000 1.356 58 H CB -0.371 29.669 29.762 0.463 0.000 1.401 58 H HN 0.376 nan 8.280 nan 0.000 0.524 59 G N 0.113 108.995 108.800 0.138 0.000 2.422 59 G HA2 -0.319 3.642 3.960 0.001 0.000 0.218 59 G HA3 -0.319 3.642 3.960 0.001 0.000 0.218 59 G C 1.752 176.676 174.900 0.041 0.000 1.146 59 G CA 1.017 46.164 45.100 0.079 0.000 0.769 59 G HN 0.316 nan 8.290 nan 0.000 0.547 60 K N 0.815 121.235 120.400 0.033 0.000 2.057 60 K HA -0.011 4.310 4.320 0.001 0.000 0.207 60 K C 2.433 179.040 176.600 0.012 0.000 1.049 60 K CA 1.358 57.660 56.287 0.024 0.000 0.931 60 K CB -0.196 32.318 32.500 0.023 0.000 0.714 60 K HN 0.270 nan 8.250 nan 0.000 0.440 61 K N -0.333 120.045 120.400 -0.037 0.000 2.057 61 K HA -0.074 4.247 4.320 0.001 0.000 0.206 61 K C 1.980 178.554 176.600 -0.042 0.000 1.050 61 K CA 1.374 57.627 56.287 -0.058 0.000 0.935 61 K CB -0.124 32.293 32.500 -0.140 0.000 0.715 61 K HN -0.044 nan 8.250 nan 0.000 0.439 62 V N 1.014 120.885 119.914 -0.072 0.000 2.295 62 V HA -0.188 3.932 4.120 0.001 0.000 0.246 62 V C 2.413 178.564 176.094 0.095 0.000 1.049 62 V CA 2.236 64.543 62.300 0.013 0.000 1.024 62 V CB -0.981 30.857 31.823 0.025 0.000 0.648 62 V HN 0.504 nan 8.190 nan 0.000 0.447 63 G N -0.375 108.499 108.800 0.124 0.000 2.440 63 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 63 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 63 G C 1.243 176.273 174.900 0.216 0.000 1.154 63 G CA 1.104 46.337 45.100 0.220 0.000 0.767 63 G HN 0.498 nan 8.290 nan 0.000 0.552 64 D N 0.922 121.398 120.400 0.126 0.000 2.117 64 D HA -0.020 4.621 4.640 0.001 0.000 0.197 64 D C 2.822 179.177 176.300 0.092 0.000 0.987 64 D CA 1.239 55.303 54.000 0.106 0.000 0.829 64 D CB -0.475 40.364 40.800 0.064 0.000 0.961 64 D HN 0.303 nan 8.370 nan 0.000 0.460 65 A N 0.548 123.410 122.820 0.070 0.000 1.902 65 A HA -0.106 4.215 4.320 0.001 0.000 0.217 65 A C 2.379 179.985 177.584 0.035 0.000 1.181 65 A CA 0.857 52.919 52.037 0.043 0.000 0.623 65 A CB -0.735 18.286 19.000 0.034 0.000 0.818 65 A HN 0.206 nan 8.150 nan 0.000 0.443 66 L N -0.773 120.483 121.223 0.056 0.000 2.093 66 L HA -0.152 4.189 4.340 0.001 0.000 0.208 66 L C 2.768 179.542 176.870 -0.160 0.000 1.085 66 L CA 1.713 56.543 54.840 -0.016 0.000 0.755 66 L CB -0.868 41.211 42.059 0.034 0.000 0.904 66 L HN 0.348 nan 8.230 nan 0.000 0.435 67 T N 0.408 114.970 114.554 0.014 0.000 2.746 67 T HA -0.175 4.176 4.350 0.001 0.000 0.267 67 T C 1.907 176.623 174.700 0.027 0.000 1.039 67 T CA 1.030 63.164 62.100 0.057 0.000 1.142 67 T CB -0.208 68.832 68.868 0.285 0.000 0.866 67 T HN 0.173 nan 8.240 nan 0.000 0.444 68 L N 1.664 122.928 121.223 0.067 0.000 2.012 68 L HA -0.090 4.251 4.340 0.001 0.000 0.210 68 L C 2.654 179.631 176.870 0.179 0.000 1.073 68 L CA 2.466 57.374 54.840 0.113 0.000 0.748 68 L CB -1.562 40.516 42.059 0.033 0.000 0.891 68 L HN 0.285 nan 8.230 nan 0.000 0.431 69 A N -0.321 122.551 122.820 0.085 0.000 1.883 69 A HA -0.180 4.140 4.320 0.001 0.000 0.217 69 A C 2.325 179.979 177.584 0.116 0.000 1.186 69 A CA 2.172 54.286 52.037 0.128 0.000 0.624 69 A CB -1.037 18.053 19.000 0.151 0.000 0.822 69 A HN 0.372 nan 8.150 nan 0.000 0.444 70 V N -0.155 119.718 119.914 -0.069 0.000 2.469 70 V HA -0.185 3.936 4.120 0.001 0.000 0.251 70 V C 2.648 178.673 176.094 -0.115 0.000 1.064 70 V CA 1.888 64.029 62.300 -0.265 0.000 1.066 70 V CB -1.260 30.237 31.823 -0.544 0.000 0.667 70 V HN 0.643 nan 8.190 nan 0.000 0.461 71 G N -1.437 107.347 108.800 -0.027 0.000 2.650 71 G HA2 -0.128 3.833 3.960 0.001 0.000 0.214 71 G HA3 -0.128 3.833 3.960 0.001 0.000 0.214 71 G C 0.634 175.319 174.900 -0.360 0.000 1.136 71 G CA 0.290 45.316 45.100 -0.123 0.000 0.789 71 G HN 0.681 nan 8.290 nan 0.000 0.536 72 H N -0.704 118.353 119.070 -0.020 0.000 2.674 72 H HA 0.339 4.895 4.556 0.001 0.000 0.235 72 H C 1.482 176.810 175.328 -0.000 0.000 1.330 72 H CA -0.585 55.458 56.048 -0.008 0.000 1.052 72 H CB 0.276 30.036 29.762 -0.004 0.000 1.954 72 H HN 0.068 nan 8.280 nan 0.000 0.566 73 L N -0.142 121.111 121.223 0.050 0.000 2.261 73 L HA -0.158 4.182 4.340 0.001 0.000 0.216 73 L C 1.044 177.940 176.870 0.044 0.000 1.114 73 L CA 1.284 56.154 54.840 0.051 0.000 0.777 73 L CB 0.089 42.149 42.059 0.003 0.000 0.910 73 L HN 0.453 nan 8.230 nan 0.000 0.440 74 D N -1.022 119.397 120.400 0.032 0.000 2.348 74 D HA -0.042 4.598 4.640 0.001 0.000 0.211 74 D C 0.303 176.623 176.300 0.034 0.000 0.998 74 D CA 0.750 54.764 54.000 0.023 0.000 0.873 74 D CB 0.364 41.169 40.800 0.007 0.000 0.925 74 D HN 0.172 nan 8.370 nan 0.000 0.524 75 D N 0.132 120.568 120.400 0.060 0.000 2.849 75 D HA 0.138 4.779 4.640 0.001 0.000 0.314 75 D C 1.357 177.686 176.300 0.049 0.000 1.210 75 D CA -0.169 53.863 54.000 0.053 0.000 0.756 75 D CB 0.020 40.858 40.800 0.062 0.000 1.222 75 D HN -0.096 nan 8.370 nan 0.000 0.521 76 L N 0.593 121.835 121.223 0.032 0.000 2.017 76 L HA -0.014 4.327 4.340 0.001 0.000 0.208 76 L C -0.598 176.255 176.870 -0.029 0.000 1.073 76 L CA 1.247 56.090 54.840 0.006 0.000 0.745 76 L CB -1.248 40.809 42.059 -0.003 0.000 0.894 76 L HN 0.226 nan 8.230 nan 0.000 0.432 77 P HA -0.178 nan 4.420 nan 0.000 0.215 77 P C 1.554 178.828 177.300 -0.043 0.000 1.157 77 P CA 1.919 64.993 63.100 -0.044 0.000 0.874 77 P CB -0.195 31.482 31.700 -0.037 0.000 0.790 78 G N -0.293 108.488 108.800 -0.032 0.000 2.404 78 G HA2 -0.202 3.759 3.960 0.001 0.000 0.215 78 G HA3 -0.202 3.759 3.960 0.001 0.000 0.215 78 G C 1.676 176.537 174.900 -0.065 0.000 1.174 78 G CA 0.939 46.017 45.100 -0.036 0.000 0.780 78 G HN 0.325 nan 8.290 nan 0.000 0.537 79 A N 0.331 123.096 122.820 -0.091 0.000 1.933 79 A HA 0.162 4.482 4.320 0.001 0.000 0.218 79 A C 2.145 179.654 177.584 -0.126 0.000 1.175 79 A CA 1.072 52.999 52.037 -0.184 0.000 0.628 79 A CB -0.268 18.576 19.000 -0.260 0.000 0.814 79 A HN 0.354 nan 8.150 nan 0.000 0.444 80 L N -0.983 120.190 121.223 -0.083 0.000 2.700 80 L HA 0.130 4.471 4.340 0.001 0.000 0.234 80 L C 2.126 178.968 176.870 -0.046 0.000 1.156 80 L CA 0.085 54.887 54.840 -0.063 0.000 0.946 80 L CB -0.020 41.994 42.059 -0.074 0.000 1.216 80 L HN 0.293 nan 8.230 nan 0.000 0.493 81 S N 1.501 117.173 115.700 -0.047 0.000 2.378 81 S HA -0.246 4.225 4.470 0.001 0.000 0.229 81 S C 1.762 176.351 174.600 -0.017 0.000 1.052 81 S CA 2.437 60.614 58.200 -0.037 0.000 1.084 81 S CB -0.125 63.053 63.200 -0.036 0.000 0.950 81 S HN 0.735 nan 8.310 nan 0.000 0.440 82 D N 1.040 121.436 120.400 -0.006 0.000 2.149 82 D HA -0.139 4.501 4.640 0.001 0.000 0.198 82 D C 1.863 178.193 176.300 0.049 0.000 0.990 82 D CA 1.032 55.042 54.000 0.016 0.000 0.839 82 D CB -0.791 40.018 40.800 0.015 0.000 0.948 82 D HN 0.443 nan 8.370 nan 0.000 0.460 83 L N 0.193 121.456 121.223 0.066 0.000 2.240 83 L HA -0.036 4.305 4.340 0.001 0.000 0.211 83 L C 2.703 179.696 176.870 0.205 0.000 1.106 83 L CA 0.800 55.742 54.840 0.171 0.000 0.793 83 L CB -0.374 41.772 42.059 0.145 0.000 0.927 83 L HN 0.077 nan 8.230 nan 0.000 0.446 84 S N -0.035 115.698 115.700 0.054 0.000 2.402 84 S HA -0.172 4.299 4.470 0.001 0.000 0.229 84 S C 1.817 176.417 174.600 -0.000 0.000 1.021 84 S CA 1.218 59.406 58.200 -0.020 0.000 0.974 84 S CB -0.194 62.957 63.200 -0.082 0.000 0.800 84 S HN 0.426 nan 8.310 nan 0.000 0.484 85 N N 0.670 119.389 118.700 0.031 0.000 2.109 85 N HA -0.084 4.657 4.740 0.001 0.000 0.188 85 N C 1.875 177.431 175.510 0.078 0.000 1.034 85 N CA 1.497 54.582 53.050 0.058 0.000 0.846 85 N CB -0.342 38.177 38.487 0.052 0.000 1.010 85 N HN 0.397 nan 8.380 nan 0.000 0.425 86 L N 1.351 122.607 121.223 0.055 0.000 1.970 86 L HA -0.169 4.172 4.340 0.001 0.000 0.212 86 L C 1.936 178.770 176.870 -0.060 0.000 1.071 86 L CA 1.990 56.815 54.840 -0.024 0.000 0.751 86 L CB -1.112 40.911 42.059 -0.060 0.000 0.889 86 L HN 0.209 nan 8.230 nan 0.000 0.432 87 H N -0.687 118.404 119.070 0.035 0.000 2.321 87 H HA 0.032 4.589 4.556 0.001 0.000 0.300 87 H C 2.042 177.392 175.328 0.035 0.000 1.087 87 H CA 1.815 57.905 56.048 0.070 0.000 1.319 87 H CB -0.325 29.553 29.762 0.192 0.000 1.379 87 H HN 0.535 nan 8.280 nan 0.000 0.501 88 A N -0.431 122.395 122.820 0.010 0.000 1.871 88 A HA -0.085 4.236 4.320 0.001 0.000 0.211 88 A C 2.034 179.622 177.584 0.007 0.000 1.207 88 A CA 1.384 53.263 52.037 -0.263 0.000 0.620 88 A CB -0.493 18.076 19.000 -0.717 0.000 0.860 88 A HN 0.467 nan 8.150 nan 0.000 0.450 89 H N -0.368 118.668 119.070 -0.057 0.000 2.343 89 H HA 0.111 4.667 4.556 0.001 0.000 0.303 89 H C 2.046 177.389 175.328 0.025 0.000 1.068 89 H CA 2.022 58.070 56.048 0.001 0.000 1.359 89 H CB 0.029 29.781 29.762 -0.017 0.000 1.402 89 H HN 0.344 nan 8.280 nan 0.000 0.515 90 K N -0.084 120.241 120.400 -0.126 0.000 2.044 90 K HA 0.023 4.344 4.320 0.001 0.000 0.204 90 K C 2.014 178.560 176.600 -0.089 0.000 1.045 90 K CA 0.963 57.150 56.287 -0.168 0.000 0.951 90 K CB 0.098 32.535 32.500 -0.104 0.000 0.738 90 K HN 0.300 nan 8.250 nan 0.000 0.443 91 L N 0.208 121.410 121.223 -0.034 0.000 2.375 91 L HA 0.116 4.457 4.340 0.001 0.000 0.215 91 L C 0.414 177.373 176.870 0.148 0.000 1.108 91 L CA 0.160 55.015 54.840 0.024 0.000 0.830 91 L CB -0.079 41.956 42.059 -0.040 0.000 0.959 91 L HN 0.210 nan 8.230 nan 0.000 0.457 92 R N 0.163 120.775 120.500 0.188 0.000 3.333 92 R HA -0.134 4.206 4.340 0.001 0.000 0.256 92 R C -0.459 176.082 176.300 0.401 0.000 1.010 92 R CA -0.165 56.127 56.100 0.319 0.000 0.680 92 R CB -2.012 28.413 30.300 0.209 0.000 1.102 92 R HN 0.063 nan 8.270 nan 0.000 0.440 93 V N 1.246 121.390 119.914 0.382 0.000 2.529 93 V HA -0.031 4.090 4.120 0.001 0.000 0.292 93 V C 1.088 177.409 176.094 0.378 0.000 1.028 93 V CA 0.008 62.441 62.300 0.223 0.000 1.074 93 V CB 1.013 32.818 31.823 -0.030 0.000 0.958 93 V HN 0.184 nan 8.190 nan 0.000 0.481 94 D N 7.650 128.215 120.400 0.275 0.000 2.450 94 D HA 0.068 4.709 4.640 0.001 0.000 0.247 94 D C -1.340 175.115 176.300 0.258 0.000 1.162 94 D CA -1.694 52.427 54.000 0.202 0.000 0.879 94 D CB 1.785 42.694 40.800 0.181 0.000 1.163 94 D HN 0.243 nan 8.370 nan 0.000 0.472 95 P HA -0.159 nan 4.420 nan 0.000 0.218 95 P C 1.562 179.026 177.300 0.274 0.000 1.146 95 P CA 0.543 63.849 63.100 0.344 0.000 0.813 95 P CB 0.216 32.019 31.700 0.171 0.000 0.778 96 V N 0.363 120.359 119.914 0.136 0.000 2.490 96 V HA -0.222 3.899 4.120 0.001 0.000 0.250 96 V C 2.108 178.211 176.094 0.015 0.000 1.061 96 V CA 1.765 64.103 62.300 0.062 0.000 1.064 96 V CB -1.314 30.527 31.823 0.029 0.000 0.670 96 V HN 0.173 nan 8.190 nan 0.000 0.461 97 N N 0.001 118.697 118.700 -0.006 0.000 2.364 97 N HA -0.108 4.632 4.740 0.001 0.000 0.183 97 N C 1.617 176.964 175.510 -0.272 0.000 1.022 97 N CA 1.288 54.231 53.050 -0.178 0.000 0.883 97 N CB -0.366 37.959 38.487 -0.271 0.000 0.965 97 N HN 0.493 nan 8.380 nan 0.000 0.438 98 F N 1.705 121.602 119.950 -0.088 0.000 2.186 98 F HA -0.003 4.525 4.527 0.001 0.000 0.299 98 F C 2.223 177.966 175.800 -0.095 0.000 1.090 98 F CA 0.886 58.829 58.000 -0.096 0.000 1.307 98 F CB -0.062 38.883 39.000 -0.091 0.000 1.019 98 F HN -0.051 nan 8.300 nan 0.000 0.489 99 K N 0.332 120.773 120.400 0.067 0.000 2.057 99 K HA -0.117 4.204 4.320 0.001 0.000 0.207 99 K C 1.985 178.533 176.600 -0.087 0.000 1.049 99 K CA 1.305 57.590 56.287 -0.002 0.000 0.931 99 K CB -0.451 32.036 32.500 -0.022 0.000 0.714 99 K HN 0.313 nan 8.250 nan 0.000 0.440 100 L N 0.525 121.614 121.223 -0.224 0.000 2.072 100 L HA -0.145 4.196 4.340 0.001 0.000 0.205 100 L C 2.447 179.185 176.870 -0.220 0.000 1.079 100 L CA 0.456 55.027 54.840 -0.447 0.000 0.752 100 L CB -0.485 41.113 42.059 -0.767 0.000 0.906 100 L HN 0.123 nan 8.230 nan 0.000 0.436 101 L N -0.447 120.673 121.223 -0.171 0.000 2.093 101 L HA -0.110 4.231 4.340 0.001 0.000 0.208 101 L C 2.571 179.421 176.870 -0.033 0.000 1.085 101 L CA 1.598 56.370 54.840 -0.113 0.000 0.755 101 L CB -0.511 41.453 42.059 -0.159 0.000 0.904 101 L HN 0.063 nan 8.230 nan 0.000 0.435 102 S N -1.018 114.682 115.700 0.001 0.000 2.353 102 S HA -0.308 4.163 4.470 0.001 0.000 0.222 102 S C 1.960 176.610 174.600 0.083 0.000 1.035 102 S CA 1.617 59.848 58.200 0.051 0.000 1.025 102 S CB -0.670 62.568 63.200 0.062 0.000 0.902 102 S HN 0.775 nan 8.310 nan 0.000 0.440 103 H N 0.525 119.600 119.070 0.009 0.000 2.352 103 H HA -0.095 4.462 4.556 0.002 0.000 0.299 103 H C 2.109 177.463 175.328 0.044 0.000 1.097 103 H CA 1.825 57.897 56.048 0.040 0.000 1.311 103 H CB -0.744 29.031 29.762 0.022 0.000 1.377 103 H HN 0.390 nan 8.280 nan 0.000 0.504 104 C N -0.189 119.049 119.300 -0.104 0.000 2.435 104 C HA -0.001 4.460 4.460 0.001 0.000 0.279 104 C C 2.973 177.889 174.990 -0.123 0.000 1.321 104 C CA 0.630 59.574 59.018 -0.124 0.000 1.752 104 C CB -1.082 26.655 27.740 -0.003 0.000 1.959 104 C HN 0.553 nan 8.230 nan 0.000 0.500 105 L N 0.133 121.323 121.223 -0.055 0.000 2.044 105 L HA -0.108 4.233 4.340 0.001 0.000 0.205 105 L C 2.515 179.361 176.870 -0.041 0.000 1.075 105 L CA 1.359 56.202 54.840 0.004 0.000 0.747 105 L CB -0.397 41.721 42.059 0.100 0.000 0.903 105 L HN 0.357 nan 8.230 nan 0.000 0.435 106 L N -1.292 119.906 121.223 -0.042 0.000 2.046 106 L HA -0.217 4.124 4.340 0.001 0.000 0.208 106 L C 2.675 179.296 176.870 -0.414 0.000 1.077 106 L CA 1.108 55.884 54.840 -0.107 0.000 0.747 106 L CB -0.623 41.474 42.059 0.062 0.000 0.896 106 L HN 0.204 nan 8.230 nan 0.000 0.432 107 S N -0.602 114.865 115.700 -0.388 0.000 2.359 107 S HA -0.198 4.273 4.470 0.001 0.000 0.224 107 S C 2.020 176.393 174.600 -0.377 0.000 1.035 107 S CA 1.977 59.935 58.200 -0.403 0.000 1.018 107 S CB -0.421 62.562 63.200 -0.362 0.000 0.876 107 S HN 0.458 nan 8.310 nan 0.000 0.448 108 T N 2.985 117.360 114.554 -0.298 0.000 2.746 108 T HA 0.015 4.366 4.350 0.001 0.000 0.267 108 T C 1.773 176.233 174.700 -0.399 0.000 1.039 108 T CA 1.031 62.965 62.100 -0.277 0.000 1.142 108 T CB -0.471 68.277 68.868 -0.200 0.000 0.866 108 T HN 0.253 nan 8.240 nan 0.000 0.444 109 L N 0.787 121.753 121.223 -0.427 0.000 2.046 109 L HA -0.089 4.252 4.340 0.001 0.000 0.208 109 L C 3.107 179.655 176.870 -0.536 0.000 1.077 109 L CA 1.246 55.837 54.840 -0.414 0.000 0.747 109 L CB -0.784 41.175 42.059 -0.166 0.000 0.896 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N -0.233 122.055 122.820 -0.887 0.000 1.940 110 A HA -0.158 4.163 4.320 0.001 0.000 0.219 110 A C 2.364 179.692 177.584 -0.426 0.000 1.176 110 A CA 1.817 53.357 52.037 -0.829 0.000 0.631 110 A CB -0.816 17.645 19.000 -0.898 0.000 0.814 110 A HN 0.201 nan 8.150 nan 0.000 0.446 111 V N -0.403 119.258 119.914 -0.422 0.000 2.295 111 V HA -0.241 3.880 4.120 0.001 0.000 0.246 111 V C 2.363 178.171 176.094 -0.476 0.000 1.049 111 V CA 2.129 64.167 62.300 -0.437 0.000 1.024 111 V CB -0.897 30.615 31.823 -0.519 0.000 0.648 111 V HN 0.686 nan 8.190 nan 0.000 0.447 112 H N -1.106 117.766 119.070 -0.330 0.000 2.497 112 H HA 0.264 4.820 4.556 -0.000 0.000 0.282 112 H C 0.858 176.111 175.328 -0.126 0.000 1.003 112 H CA 0.703 56.603 56.048 -0.246 0.000 1.307 112 H CB 0.491 30.019 29.762 -0.389 0.000 1.437 112 H HN 0.308 nan 8.280 nan 0.000 0.544 113 L N 2.777 123.990 121.223 -0.018 0.000 2.732 113 L HA 0.187 4.528 4.340 0.001 0.000 0.246 113 L C -1.676 175.230 176.870 0.061 0.000 1.407 113 L CA -1.228 53.641 54.840 0.048 0.000 0.861 113 L CB 1.457 43.577 42.059 0.101 0.000 1.161 113 L HN -0.040 nan 8.230 nan 0.000 0.510 114 P HA -0.136 nan 4.420 nan 0.000 0.218 114 P C 0.718 178.069 177.300 0.084 0.000 1.149 114 P CA 1.301 64.424 63.100 0.037 0.000 0.817 114 P CB 0.351 32.043 31.700 -0.014 0.000 0.785 115 N N -0.161 118.578 118.700 0.066 0.000 2.376 115 N HA -0.055 4.685 4.740 0.001 0.000 0.177 115 N C 1.289 176.846 175.510 0.078 0.000 1.024 115 N CA 0.882 53.969 53.050 0.062 0.000 0.893 115 N CB -0.301 38.211 38.487 0.042 0.000 0.980 115 N HN 0.229 nan 8.380 nan 0.000 0.439 116 D N -0.296 120.165 120.400 0.101 0.000 2.305 116 D HA -0.038 4.603 4.640 0.001 0.000 0.206 116 D C 0.081 176.466 176.300 0.142 0.000 0.974 116 D CA 0.073 54.136 54.000 0.105 0.000 0.871 116 D CB -0.019 40.844 40.800 0.104 0.000 0.947 116 D HN 0.103 nan 8.370 nan 0.000 0.516 117 F N 3.218 123.180 119.950 0.019 0.000 2.659 117 F HA 0.053 4.581 4.527 0.002 0.000 0.360 117 F C 0.896 176.722 175.800 0.044 0.000 1.218 117 F CA -0.385 57.628 58.000 0.022 0.000 1.317 117 F CB -0.458 38.527 39.000 -0.025 0.000 1.697 117 F HN -0.275 nan 8.300 nan 0.000 0.637 118 T N 0.860 115.361 114.554 -0.090 0.000 2.849 118 T HA 0.285 4.635 4.350 0.001 0.000 0.284 118 T C -1.592 173.026 174.700 -0.137 0.000 1.004 118 T CA -1.708 60.355 62.100 -0.062 0.000 1.021 118 T CB 1.360 70.213 68.868 -0.025 0.000 1.013 118 T HN 0.093 nan 8.240 nan 0.000 0.527 119 P HA -0.056 nan 4.420 nan 0.000 0.216 119 P C 1.644 178.892 177.300 -0.087 0.000 1.153 119 P CA 1.605 64.677 63.100 -0.047 0.000 0.858 119 P CB -0.328 31.361 31.700 -0.018 0.000 0.789 120 A N -0.771 122.007 122.820 -0.070 0.000 1.898 120 A HA -0.133 4.188 4.320 0.001 0.000 0.216 120 A C 2.351 179.893 177.584 -0.070 0.000 1.181 120 A CA 1.715 53.716 52.037 -0.060 0.000 0.620 120 A CB -1.611 17.366 19.000 -0.037 0.000 0.819 120 A HN 0.047 nan 8.150 nan 0.000 0.442 121 V N -0.377 119.478 119.914 -0.098 0.000 2.453 121 V HA -0.207 3.914 4.120 0.001 0.000 0.247 121 V C 2.522 178.523 176.094 -0.156 0.000 1.048 121 V CA 2.185 64.422 62.300 -0.104 0.000 1.049 121 V CB -0.919 30.845 31.823 -0.098 0.000 0.672 121 V HN 0.819 nan 8.190 nan 0.000 0.457 122 H N 1.403 120.181 119.070 -0.487 0.000 2.319 122 H HA -0.124 4.433 4.556 0.002 0.000 0.299 122 H C 2.173 177.408 175.328 -0.154 0.000 1.092 122 H CA 2.003 57.714 56.048 -0.561 0.000 1.302 122 H CB -0.399 28.956 29.762 -0.677 0.000 1.373 122 H HN 0.334 nan 8.280 nan 0.000 0.497 123 A N -0.279 122.484 122.820 -0.095 0.000 1.902 123 A HA -0.135 4.186 4.320 0.001 0.000 0.217 123 A C 2.770 180.359 177.584 0.008 0.000 1.181 123 A CA 1.837 53.819 52.037 -0.091 0.000 0.623 123 A CB -0.775 18.162 19.000 -0.105 0.000 0.818 123 A HN 0.505 nan 8.150 nan 0.000 0.443 124 S N -0.223 115.489 115.700 0.020 0.000 2.368 124 S HA -0.035 4.435 4.470 0.001 0.000 0.224 124 S C 1.807 176.486 174.600 0.133 0.000 1.029 124 S CA 1.288 59.521 58.200 0.055 0.000 0.988 124 S CB -0.400 62.816 63.200 0.027 0.000 0.838 124 S HN 0.500 nan 8.310 nan 0.000 0.462 125 L N 1.106 122.430 121.223 0.169 0.000 2.093 125 L HA -0.144 4.197 4.340 0.001 0.000 0.208 125 L C 2.330 179.388 176.870 0.313 0.000 1.085 125 L CA 1.400 56.422 54.840 0.304 0.000 0.755 125 L CB -0.534 41.731 42.059 0.343 0.000 0.904 125 L HN 0.312 nan 8.230 nan 0.000 0.435 126 D N -0.069 120.478 120.400 0.246 0.000 2.097 126 D HA -0.206 4.435 4.640 0.001 0.000 0.195 126 D C 2.114 178.490 176.300 0.125 0.000 0.989 126 D CA 1.171 55.287 54.000 0.193 0.000 0.827 126 D CB 0.260 41.158 40.800 0.164 0.000 0.966 126 D HN -0.096 nan 8.370 nan 0.000 0.456 127 K N -0.131 120.338 120.400 0.115 0.000 2.063 127 K HA -0.103 4.218 4.320 0.001 0.000 0.208 127 K C 1.876 178.543 176.600 0.113 0.000 1.048 127 K CA 0.856 57.195 56.287 0.086 0.000 0.928 127 K CB -1.054 31.490 32.500 0.074 0.000 0.713 127 K HN 0.301 nan 8.250 nan 0.000 0.442 128 F N 1.173 121.130 119.950 0.012 0.000 2.075 128 F HA -0.140 4.388 4.527 0.001 0.000 0.297 128 F C 1.681 177.471 175.800 -0.015 0.000 1.113 128 F CA 1.427 59.420 58.000 -0.013 0.000 1.218 128 F CB -0.499 38.489 39.000 -0.021 0.000 0.984 128 F HN -0.077 nan 8.300 nan 0.000 0.472 129 L N -0.315 120.766 121.223 -0.236 0.000 2.083 129 L HA -0.223 4.118 4.340 0.001 0.000 0.209 129 L C 2.524 179.271 176.870 -0.205 0.000 1.083 129 L CA 1.439 56.083 54.840 -0.328 0.000 0.752 129 L CB -0.900 41.114 42.059 -0.075 0.000 0.899 129 L HN 0.159 nan 8.230 nan 0.000 0.433 130 S N -0.894 114.748 115.700 -0.098 0.000 2.383 130 S HA -0.138 4.333 4.470 0.001 0.000 0.227 130 S C 2.208 176.737 174.600 -0.118 0.000 1.026 130 S CA 1.333 59.488 58.200 -0.074 0.000 0.981 130 S CB -0.029 63.156 63.200 -0.026 0.000 0.818 130 S HN 0.343 nan 8.310 nan 0.000 0.472 131 S N 1.122 116.747 115.700 -0.126 0.000 2.368 131 S HA -0.042 4.429 4.470 0.001 0.000 0.224 131 S C 2.030 176.518 174.600 -0.187 0.000 1.029 131 S CA 0.908 59.036 58.200 -0.119 0.000 0.988 131 S CB -0.335 62.833 63.200 -0.053 0.000 0.838 131 S HN 0.315 nan 8.310 nan 0.000 0.462 132 V N 1.619 121.352 119.914 -0.302 0.000 2.343 132 V HA -0.155 3.966 4.120 0.001 0.000 0.247 132 V C 2.408 178.331 176.094 -0.286 0.000 1.051 132 V CA 1.852 63.956 62.300 -0.326 0.000 1.036 132 V CB -0.855 30.665 31.823 -0.505 0.000 0.654 132 V HN 0.419 nan 8.190 nan 0.000 0.451 133 S N -0.330 115.209 115.700 -0.268 0.000 2.368 133 S HA -0.199 4.272 4.470 0.001 0.000 0.225 133 S C 2.076 176.425 174.600 -0.419 0.000 1.030 133 S CA 1.930 59.921 58.200 -0.348 0.000 0.999 133 S CB -0.412 62.691 63.200 -0.161 0.000 0.844 133 S HN 0.696 nan 8.310 nan 0.000 0.459 134 T N 2.013 116.411 114.554 -0.260 0.000 2.788 134 T HA -0.048 4.303 4.350 0.001 0.000 0.268 134 T C 1.926 176.492 174.700 -0.224 0.000 1.044 134 T CA 1.151 63.126 62.100 -0.207 0.000 1.139 134 T CB -0.375 68.418 68.868 -0.126 0.000 0.867 134 T HN 0.197 nan 8.240 nan 0.000 0.454 135 V N 1.604 121.386 119.914 -0.220 0.000 2.307 135 V HA -0.061 4.059 4.120 0.001 0.000 0.245 135 V C 2.462 178.405 176.094 -0.252 0.000 1.045 135 V CA 1.302 63.486 62.300 -0.193 0.000 1.024 135 V CB -0.640 31.093 31.823 -0.150 0.000 0.651 135 V HN 0.456 nan 8.190 nan 0.000 0.449 136 L N 0.769 121.778 121.223 -0.357 0.000 2.275 136 L HA -0.093 4.247 4.340 0.001 0.000 0.215 136 L C 2.124 178.685 176.870 -0.515 0.000 1.119 136 L CA 1.939 56.524 54.840 -0.425 0.000 0.790 136 L CB -0.801 40.940 42.059 -0.530 0.000 0.919 136 L HN 0.622 nan 8.230 nan 0.000 0.443 137 T N -5.675 108.552 114.554 -0.546 0.000 3.129 137 T HA 0.048 4.398 4.350 0.001 0.000 0.267 137 T C 1.573 176.077 174.700 -0.326 0.000 1.018 137 T CA 0.352 62.156 62.100 -0.493 0.000 0.903 137 T CB 0.229 68.931 68.868 -0.277 0.000 1.067 137 T HN 0.257 nan 8.240 nan 0.000 0.549 138 S N 1.299 116.842 115.700 -0.261 0.000 2.481 138 S HA 0.065 4.536 4.470 0.001 0.000 0.231 138 S C 1.741 176.261 174.600 -0.135 0.000 0.996 138 S CA 0.103 58.213 58.200 -0.149 0.000 0.942 138 S CB -0.451 62.675 63.200 -0.124 0.000 0.768 138 S HN 0.380 nan 8.310 nan 0.000 0.520 139 K N -0.342 119.918 120.400 -0.234 0.000 2.555 139 K HA 0.046 4.367 4.320 0.001 0.000 0.193 139 K C 0.593 177.145 176.600 -0.080 0.000 1.032 139 K CA 0.438 56.620 56.287 -0.175 0.000 1.004 139 K CB -0.083 32.301 32.500 -0.194 0.000 0.804 139 K HN 0.508 nan 8.250 nan 0.000 0.496 140 Y N 0.239 120.530 120.300 -0.015 0.000 2.284 140 Y HA 0.113 4.664 4.550 0.001 0.000 0.293 140 Y C 1.447 177.338 175.900 -0.016 0.000 1.140 140 Y CA 0.099 58.195 58.100 -0.006 0.000 1.153 140 Y CB -0.394 38.061 38.460 -0.009 0.000 1.114 140 Y HN -0.144 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.580 120.500 0.133 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.134 56.100 0.057 0.000 0.921 141 R CB 0.000 30.314 30.300 0.023 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535