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 2hbc_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 H N 5.260 124.318 119.070 -0.020 0.000 2.344 2 H HA 0.505 5.060 4.556 -0.001 0.000 0.307 2 H C 0.670 175.979 175.328 -0.032 0.000 1.057 2 H CA 1.403 57.438 56.048 -0.022 0.000 1.373 2 H CB 0.299 30.051 29.762 -0.018 0.000 1.421 2 H HN 0.492 nan 8.280 nan 0.000 0.532 3 L N 2.492 123.674 121.223 -0.068 0.000 2.492 3 L HA -0.166 4.175 4.340 0.000 0.000 0.539 3 L C -0.211 176.566 176.870 -0.155 0.000 1.002 3 L CA 0.410 55.180 54.840 -0.116 0.000 1.255 3 L CB -1.442 40.515 42.059 -0.171 0.000 1.655 3 L HN 0.727 nan 8.230 nan 0.000 0.843 4 T N 0.703 115.284 114.554 0.046 0.000 2.813 4 T HA 0.353 4.703 4.350 0.000 0.000 0.297 4 T C -1.124 173.569 174.700 -0.011 0.000 1.036 4 T CA -1.030 61.120 62.100 0.084 0.000 1.044 4 T CB 1.205 70.117 68.868 0.075 0.000 0.993 4 T HN 0.509 nan 8.240 nan 0.000 0.535 5 P HA -0.159 nan 4.420 nan 0.000 0.218 5 P C 1.319 178.604 177.300 -0.026 0.000 1.148 5 P CA 1.257 64.343 63.100 -0.023 0.000 0.822 5 P CB 0.036 31.731 31.700 -0.008 0.000 0.784 6 E N 0.373 120.564 120.200 -0.015 0.000 2.285 6 E HA -0.119 4.231 4.350 0.000 0.000 0.194 6 E C 1.669 178.249 176.600 -0.033 0.000 0.997 6 E CA 0.740 57.128 56.400 -0.019 0.000 0.845 6 E CB -0.532 29.161 29.700 -0.011 0.000 0.782 6 E HN 0.420 nan 8.360 nan 0.000 0.491 7 E N 1.359 121.534 120.200 -0.042 0.000 2.076 7 E HA -0.055 4.295 4.350 0.000 0.000 0.190 7 E C 2.036 178.574 176.600 -0.102 0.000 0.979 7 E CA 0.511 56.870 56.400 -0.069 0.000 0.807 7 E CB 0.049 29.711 29.700 -0.063 0.000 0.761 7 E HN 0.114 nan 8.360 nan 0.000 0.454 8 K N 0.755 121.096 120.400 -0.097 0.000 2.155 8 K HA -0.096 4.225 4.320 0.000 0.000 0.203 8 K C 2.360 178.915 176.600 -0.074 0.000 1.052 8 K CA 0.878 57.100 56.287 -0.108 0.000 0.948 8 K CB -0.022 32.414 32.500 -0.107 0.000 0.728 8 K HN -0.054 nan 8.250 nan 0.000 0.448 9 S N 0.466 116.135 115.700 -0.051 0.000 2.353 9 S HA -0.193 4.277 4.470 0.000 0.000 0.222 9 S C 2.027 176.614 174.600 -0.022 0.000 1.035 9 S CA 1.545 59.728 58.200 -0.028 0.000 1.025 9 S CB -0.283 62.905 63.200 -0.021 0.000 0.902 9 S HN 0.410 nan 8.310 nan 0.000 0.440 10 A N 0.687 123.486 122.820 -0.035 0.000 1.902 10 A HA 0.010 4.330 4.320 0.000 0.000 0.217 10 A C 2.400 179.984 177.584 -0.000 0.000 1.181 10 A CA 1.815 53.840 52.037 -0.019 0.000 0.623 10 A CB -1.073 17.905 19.000 -0.037 0.000 0.818 10 A HN 0.490 nan 8.150 nan 0.000 0.443 11 V N -0.537 119.312 119.914 -0.108 0.000 2.427 11 V HA -0.187 3.934 4.120 0.000 0.000 0.248 11 V C 2.676 178.791 176.094 0.034 0.000 1.051 11 V CA 2.427 64.580 62.300 -0.245 0.000 1.048 11 V CB -0.923 30.619 31.823 -0.470 0.000 0.666 11 V HN 0.610 nan 8.190 nan 0.000 0.456 12 T N -0.143 114.428 114.554 0.029 0.000 2.894 12 T HA 0.056 4.406 4.350 0.000 0.000 0.258 12 T C 2.088 176.864 174.700 0.126 0.000 1.043 12 T CA 1.146 63.303 62.100 0.095 0.000 1.141 12 T CB -0.256 68.631 68.868 0.032 0.000 0.873 12 T HN 0.514 nan 8.240 nan 0.000 0.449 13 A N 1.483 124.346 122.820 0.072 0.000 1.917 13 A HA -0.039 4.281 4.320 0.000 0.000 0.219 13 A C 2.283 179.888 177.584 0.036 0.000 1.182 13 A CA 1.225 53.293 52.037 0.051 0.000 0.633 13 A CB -0.843 18.172 19.000 0.025 0.000 0.819 13 A HN 0.424 nan 8.150 nan 0.000 0.448 14 L N -1.837 119.415 121.223 0.048 0.000 2.044 14 L HA -0.145 4.196 4.340 0.000 0.000 0.205 14 L C 2.569 179.429 176.870 -0.015 0.000 1.075 14 L CA 1.431 56.192 54.840 -0.132 0.000 0.747 14 L CB -0.547 41.462 42.059 -0.084 0.000 0.903 14 L HN 0.807 nan 8.230 nan 0.000 0.435 15 W N 0.999 122.338 121.300 0.065 0.000 2.350 15 W HA -0.177 4.485 4.660 0.002 0.000 0.289 15 W C 1.866 178.433 176.519 0.081 0.000 1.215 15 W CA 1.521 58.940 57.345 0.122 0.000 1.236 15 W CB -0.209 29.360 29.460 0.181 0.000 1.130 15 W HN 0.212 nan 8.180 nan 0.000 0.541 16 G N 0.641 109.518 108.800 0.129 0.000 2.448 16 G HA2 -0.269 3.692 3.960 0.000 0.000 0.219 16 G HA3 -0.269 3.692 3.960 0.000 0.000 0.219 16 G C 1.431 176.320 174.900 -0.019 0.000 1.127 16 G CA 0.632 45.761 45.100 0.048 0.000 0.766 16 G HN 0.276 nan 8.290 nan 0.000 0.552 17 K N -0.206 120.191 120.400 -0.005 0.000 2.444 17 K HA 0.239 4.560 4.320 0.000 0.000 0.193 17 K C -0.023 176.644 176.600 0.112 0.000 1.024 17 K CA -0.302 56.033 56.287 0.080 0.000 1.077 17 K CB 0.910 33.522 32.500 0.188 0.000 0.833 17 K HN 0.113 nan 8.250 nan 0.000 0.517 18 V N 2.999 122.870 119.914 -0.072 0.000 2.432 18 V HA 0.014 4.135 4.120 0.000 0.000 0.271 18 V C 0.022 175.964 176.094 -0.253 0.000 1.046 18 V CA -0.840 61.374 62.300 -0.144 0.000 0.945 18 V CB 0.936 32.411 31.823 -0.580 0.000 0.992 18 V HN 0.281 nan 8.190 nan 0.000 0.471 19 N N 5.062 123.603 118.700 -0.264 0.000 2.406 19 N HA -0.039 4.701 4.740 0.000 0.000 0.274 19 N C 0.712 176.078 175.510 -0.240 0.000 1.249 19 N CA 0.469 53.370 53.050 -0.248 0.000 0.951 19 N CB 1.342 39.659 38.487 -0.284 0.000 1.241 19 N HN 0.488 nan 8.380 nan 0.000 0.485 20 V N 3.096 122.891 119.914 -0.197 0.000 2.970 20 V HA -0.074 4.047 4.120 0.000 0.000 0.260 20 V C 1.362 177.401 176.094 -0.092 0.000 1.100 20 V CA 1.351 63.557 62.300 -0.157 0.000 1.122 20 V CB -0.290 31.468 31.823 -0.109 0.000 0.721 20 V HN 0.562 nan 8.190 nan 0.000 0.483 21 D N -0.793 119.553 120.400 -0.090 0.000 2.347 21 D HA -0.030 4.610 4.640 0.000 0.000 0.213 21 D C 1.934 178.195 176.300 -0.066 0.000 0.985 21 D CA 0.606 54.569 54.000 -0.062 0.000 0.879 21 D CB 0.461 41.227 40.800 -0.057 0.000 0.919 21 D HN 0.530 nan 8.370 nan 0.000 0.526 22 E N -0.604 119.534 120.200 -0.103 0.000 2.290 22 E HA 0.039 4.390 4.350 0.000 0.000 0.195 22 E C 2.323 178.871 176.600 -0.086 0.000 0.938 22 E CA 0.103 56.443 56.400 -0.101 0.000 1.018 22 E CB -0.279 29.326 29.700 -0.158 0.000 1.042 22 E HN -0.023 nan 8.360 nan 0.000 0.483 23 V N 1.914 121.739 119.914 -0.148 0.000 2.370 23 V HA -0.259 3.862 4.120 0.000 0.000 0.252 23 V C 2.343 178.418 176.094 -0.032 0.000 1.068 23 V CA 2.289 64.527 62.300 -0.104 0.000 1.061 23 V CB -1.116 30.593 31.823 -0.191 0.000 0.656 23 V HN 0.372 nan 8.190 nan 0.000 0.455 24 G N -0.208 108.579 108.800 -0.021 0.000 2.418 24 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 24 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 24 G C 1.596 176.518 174.900 0.037 0.000 1.158 24 G CA 0.901 46.019 45.100 0.030 0.000 0.771 24 G HN 0.601 nan 8.290 nan 0.000 0.545 25 G N 0.016 108.830 108.800 0.024 0.000 2.421 25 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 25 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 25 G C 1.596 176.508 174.900 0.019 0.000 1.143 25 G CA 0.834 45.952 45.100 0.029 0.000 0.784 25 G HN 0.383 nan 8.290 nan 0.000 0.541 26 E N 0.621 120.833 120.200 0.020 0.000 2.110 26 E HA -0.082 4.268 4.350 0.000 0.000 0.193 26 E C 2.886 179.489 176.600 0.005 0.000 0.988 26 E CA 0.939 57.354 56.400 0.024 0.000 0.804 26 E CB -0.128 29.618 29.700 0.076 0.000 0.745 26 E HN 0.372 nan 8.360 nan 0.000 0.458 27 A N 1.239 124.063 122.820 0.007 0.000 1.873 27 A HA -0.105 4.215 4.320 0.000 0.000 0.215 27 A C 2.225 179.805 177.584 -0.007 0.000 1.186 27 A CA 0.757 52.792 52.037 -0.002 0.000 0.616 27 A CB -0.562 18.435 19.000 -0.005 0.000 0.823 27 A HN 0.246 nan 8.150 nan 0.000 0.442 28 L N -0.700 120.518 121.223 -0.009 0.000 2.072 28 L HA -0.053 4.287 4.340 0.000 0.000 0.205 28 L C 2.565 179.379 176.870 -0.092 0.000 1.079 28 L CA 1.504 56.308 54.840 -0.060 0.000 0.752 28 L CB -0.820 41.207 42.059 -0.053 0.000 0.906 28 L HN 0.461 nan 8.230 nan 0.000 0.436 29 G N -0.364 108.404 108.800 -0.053 0.000 2.446 29 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 29 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 29 G C 1.657 176.515 174.900 -0.071 0.000 1.168 29 G CA 0.598 45.665 45.100 -0.054 0.000 0.771 29 G HN 0.305 nan 8.290 nan 0.000 0.551 30 R N -0.710 119.752 120.500 -0.064 0.000 2.081 30 R HA 0.002 4.342 4.340 0.000 0.000 0.235 30 R C 2.506 178.756 176.300 -0.083 0.000 1.131 30 R CA 1.057 57.108 56.100 -0.083 0.000 0.960 30 R CB -0.529 29.729 30.300 -0.071 0.000 0.856 30 R HN 0.355 nan 8.270 nan 0.000 0.436 31 L N 1.194 122.398 121.223 -0.032 0.000 1.997 31 L HA -0.232 4.108 4.340 0.000 0.000 0.216 31 L C 1.967 178.799 176.870 -0.064 0.000 1.074 31 L CA 1.814 56.666 54.840 0.020 0.000 0.763 31 L CB -0.450 41.613 42.059 0.006 0.000 0.890 31 L HN 0.166 nan 8.230 nan 0.000 0.434 32 L N -1.975 119.185 121.223 -0.105 0.000 2.046 32 L HA -0.214 4.126 4.340 0.000 0.000 0.208 32 L C 2.361 179.156 176.870 -0.125 0.000 1.077 32 L CA 1.121 55.899 54.840 -0.104 0.000 0.747 32 L CB -0.721 41.279 42.059 -0.099 0.000 0.896 32 L HN 0.155 nan 8.230 nan 0.000 0.432 33 V N -0.839 118.995 119.914 -0.133 0.000 2.283 33 V HA -0.200 3.921 4.120 0.000 0.000 0.243 33 V C 2.328 178.283 176.094 -0.232 0.000 1.039 33 V CA 1.479 63.692 62.300 -0.144 0.000 1.016 33 V CB -0.167 31.583 31.823 -0.121 0.000 0.650 33 V HN 0.182 nan 8.190 nan 0.000 0.449 34 V N -1.649 118.055 119.914 -0.349 0.000 2.548 34 V HA -0.104 4.017 4.120 0.000 0.000 0.249 34 V C 0.741 176.285 176.094 -0.916 0.000 1.055 34 V CA 1.259 63.185 62.300 -0.623 0.000 1.065 34 V CB -0.568 30.768 31.823 -0.811 0.000 0.681 34 V HN 0.611 nan 8.190 nan 0.000 0.462 35 Y N 0.400 120.443 120.300 -0.429 0.000 2.748 35 Y HA 0.385 4.935 4.550 0.001 0.000 0.359 35 Y C -1.682 173.668 175.900 -0.918 0.000 1.030 35 Y CA -2.923 54.585 58.100 -0.987 0.000 1.169 35 Y CB 0.493 38.254 38.460 -1.164 0.000 1.127 35 Y HN 0.129 nan 8.280 nan 0.000 0.644 36 P HA -0.175 nan 4.420 nan 0.000 0.225 36 P C 1.068 178.407 177.300 0.065 0.000 1.148 36 P CA 1.325 64.368 63.100 -0.095 0.000 0.779 36 P CB -0.046 31.659 31.700 0.010 0.000 0.780 37 W N 1.285 122.664 121.300 0.131 0.000 2.364 37 W HA -0.139 4.520 4.660 -0.000 0.000 0.281 37 W C 1.705 178.330 176.519 0.177 0.000 1.219 37 W CA 1.595 59.009 57.345 0.115 0.000 1.220 37 W CB -2.546 26.977 29.460 0.106 0.000 1.127 37 W HN -0.053 nan 8.180 nan 0.000 0.556 38 T N -1.737 112.854 114.554 0.062 0.000 3.007 38 T HA -0.157 4.193 4.350 0.000 0.000 0.270 38 T C 1.581 176.528 174.700 0.412 0.000 1.107 38 T CA 1.424 63.707 62.100 0.304 0.000 1.118 38 T CB -0.550 68.389 68.868 0.119 0.000 0.889 38 T HN 0.440 nan 8.240 nan 0.000 0.506 39 Q N 1.128 121.064 119.800 0.227 0.000 2.234 39 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 39 Q C 2.507 178.580 176.000 0.121 0.000 0.980 39 Q CA 1.564 57.488 55.803 0.202 0.000 0.869 39 Q CB -0.307 28.491 28.738 0.099 0.000 0.912 39 Q HN 0.777 nan 8.270 nan 0.000 0.436 40 R N -0.182 120.338 120.500 0.033 0.000 2.159 40 R HA -0.142 4.199 4.340 0.000 0.000 0.237 40 R C 1.144 177.237 176.300 -0.344 0.000 1.131 40 R CA 1.482 57.477 56.100 -0.174 0.000 0.982 40 R CB -0.342 29.796 30.300 -0.271 0.000 0.868 40 R HN 0.150 nan 8.270 nan 0.000 0.453 41 F N -0.631 119.154 119.950 -0.275 0.000 2.811 41 F HA 0.197 4.724 4.527 0.001 0.000 0.301 41 F C 0.449 175.592 175.800 -1.095 0.000 1.151 41 F CA 0.273 57.882 58.000 -0.652 0.000 1.412 41 F CB 0.382 38.903 39.000 -0.798 0.000 1.113 41 F HN -0.052 nan 8.300 nan 0.000 0.579 42 F N -0.962 118.912 119.950 -0.126 0.000 2.775 42 F HA 0.210 4.737 4.527 -0.000 0.000 0.313 42 F C 1.401 177.057 175.800 -0.240 0.000 1.121 42 F CA -0.737 56.992 58.000 -0.451 0.000 1.206 42 F CB -0.469 38.121 39.000 -0.683 0.000 1.052 42 F HN -0.090 nan 8.300 nan 0.000 0.524 43 E N 0.234 120.421 120.200 -0.021 0.000 2.204 43 E HA -0.185 4.165 4.350 0.000 0.000 0.195 43 E C 2.333 179.002 176.600 0.116 0.000 0.990 43 E CA 1.384 57.813 56.400 0.049 0.000 0.821 43 E CB -0.055 29.648 29.700 0.005 0.000 0.750 43 E HN 0.395 nan 8.360 nan 0.000 0.477 44 S N 1.121 116.906 115.700 0.143 0.000 2.372 44 S HA -0.232 4.238 4.470 0.000 0.000 0.227 44 S C 1.741 176.552 174.600 0.351 0.000 1.044 44 S CA 1.060 59.398 58.200 0.231 0.000 1.050 44 S CB -0.625 62.740 63.200 0.274 0.000 0.901 44 S HN 0.181 nan 8.310 nan 0.000 0.447 45 F N 3.355 123.374 119.950 0.115 0.000 2.411 45 F HA 0.207 4.734 4.527 0.000 0.000 0.299 45 F C 2.168 178.012 175.800 0.074 0.000 1.077 45 F CA 0.233 58.297 58.000 0.107 0.000 1.439 45 F CB -1.636 37.445 39.000 0.134 0.000 1.085 45 F HN 0.673 nan 8.300 nan 0.000 0.564 46 G N -0.189 108.759 108.800 0.247 0.000 2.496 46 G HA2 -0.304 3.656 3.960 0.000 0.000 0.243 46 G HA3 -0.304 3.656 3.960 0.000 0.000 0.243 46 G C -0.554 174.421 174.900 0.125 0.000 1.176 46 G CA -0.160 45.027 45.100 0.145 0.000 0.940 46 G HN 0.297 nan 8.290 nan 0.000 0.573 47 D N 1.441 121.896 120.400 0.092 0.000 2.349 47 D HA 0.411 5.052 4.640 0.000 0.000 0.266 47 D C 1.180 177.522 176.300 0.070 0.000 1.293 47 D CA 0.207 54.247 54.000 0.067 0.000 0.926 47 D CB -0.188 40.641 40.800 0.047 0.000 1.090 47 D HN 0.490 nan 8.370 nan 0.000 0.502 48 L N 2.897 124.158 121.223 0.064 0.000 3.202 48 L HA 0.146 4.487 4.340 0.000 0.000 0.278 48 L C 1.552 178.441 176.870 0.031 0.000 1.268 48 L CA -0.243 54.629 54.840 0.053 0.000 1.034 48 L CB 0.290 42.388 42.059 0.066 0.000 1.407 48 L HN 0.241 nan 8.230 nan 0.000 0.581 49 S N -0.954 114.762 115.700 0.027 0.000 2.406 49 S HA -0.046 4.425 4.470 0.000 0.000 0.228 49 S C 1.131 175.735 174.600 0.007 0.000 1.020 49 S CA 1.069 59.280 58.200 0.017 0.000 0.965 49 S CB -0.242 62.969 63.200 0.018 0.000 0.798 49 S HN 0.627 nan 8.310 nan 0.000 0.488 50 T N -1.443 113.113 114.554 0.004 0.000 2.930 50 T HA 0.485 4.835 4.350 0.000 0.000 0.290 50 T C -2.773 171.920 174.700 -0.011 0.000 1.052 50 T CA -2.080 60.017 62.100 -0.005 0.000 1.017 50 T CB 1.714 70.580 68.868 -0.004 0.000 1.137 50 T HN -0.265 nan 8.240 nan 0.000 0.511 51 P HA 0.042 nan 4.420 nan 0.000 0.220 51 P C 0.278 177.566 177.300 -0.021 0.000 1.148 51 P CA 0.964 64.046 63.100 -0.031 0.000 0.803 51 P CB -0.011 31.663 31.700 -0.044 0.000 0.782 52 D N -0.809 119.583 120.400 -0.014 0.000 2.240 52 D HA 0.007 4.647 4.640 0.000 0.000 0.206 52 D C 1.999 178.299 176.300 -0.000 0.000 0.963 52 D CA 0.750 54.744 54.000 -0.009 0.000 0.863 52 D CB -0.902 39.892 40.800 -0.009 0.000 0.973 52 D HN -0.011 nan 8.370 nan 0.000 0.501 53 A N 0.862 123.685 122.820 0.004 0.000 1.873 53 A HA -0.205 4.116 4.320 0.000 0.000 0.218 53 A C 2.335 179.933 177.584 0.022 0.000 1.193 53 A CA 1.574 53.620 52.037 0.015 0.000 0.629 53 A CB -1.021 17.991 19.000 0.019 0.000 0.826 53 A HN 0.164 nan 8.150 nan 0.000 0.447 54 V N -0.145 119.779 119.914 0.016 0.000 2.270 54 V HA -0.250 3.871 4.120 0.000 0.000 0.245 54 V C 2.611 178.715 176.094 0.017 0.000 1.043 54 V CA 1.973 64.286 62.300 0.021 0.000 1.014 54 V CB -0.645 31.177 31.823 -0.002 0.000 0.645 54 V HN 0.519 nan 8.190 nan 0.000 0.447 55 M N 0.458 120.059 119.600 0.002 0.000 2.374 55 M HA 0.021 4.501 4.480 0.000 0.000 0.264 55 M C 1.902 178.206 176.300 0.006 0.000 1.067 55 M CA 1.547 56.847 55.300 0.001 0.000 1.103 55 M CB -1.422 31.173 32.600 -0.009 0.000 1.402 55 M HN 0.430 nan 8.290 nan 0.000 0.444 56 G N -0.018 108.786 108.800 0.008 0.000 3.337 56 G HA2 -0.026 3.935 3.960 0.000 0.000 0.246 56 G HA3 -0.026 3.935 3.960 0.000 0.000 0.246 56 G C 0.404 175.309 174.900 0.009 0.000 1.131 56 G CA -0.323 44.780 45.100 0.005 0.000 0.773 56 G HN 0.361 nan 8.290 nan 0.000 0.544 57 N N 1.431 120.143 118.700 0.020 0.000 2.442 57 N HA 0.130 4.870 4.740 0.000 0.000 0.265 57 N C -1.377 174.131 175.510 -0.003 0.000 1.138 57 N CA -1.413 51.651 53.050 0.024 0.000 0.956 57 N CB 2.401 40.929 38.487 0.069 0.000 1.067 57 N HN -0.053 nan 8.380 nan 0.000 0.474 58 P HA -0.057 nan 4.420 nan 0.000 0.222 58 P C 0.814 178.060 177.300 -0.090 0.000 1.153 58 P CA 0.973 64.046 63.100 -0.045 0.000 0.798 58 P CB 0.555 32.230 31.700 -0.042 0.000 0.796 59 K N -0.205 120.093 120.400 -0.171 0.000 2.148 59 K HA -0.025 4.295 4.320 0.000 0.000 0.204 59 K C 2.021 178.429 176.600 -0.320 0.000 1.050 59 K CA 0.760 56.801 56.287 -0.409 0.000 0.942 59 K CB -0.410 31.611 32.500 -0.798 0.000 0.724 59 K HN -0.027 nan 8.250 nan 0.000 0.446 60 V N 2.286 122.183 119.914 -0.029 0.000 2.343 60 V HA -0.289 3.832 4.120 0.000 0.000 0.247 60 V C 2.101 178.257 176.094 0.103 0.000 1.051 60 V CA 2.074 64.476 62.300 0.170 0.000 1.036 60 V CB -0.352 31.556 31.823 0.141 0.000 0.654 60 V HN 0.412 nan 8.190 nan 0.000 0.451 61 K N 1.533 121.954 120.400 0.036 0.000 2.155 61 K HA 0.079 4.399 4.320 0.000 0.000 0.203 61 K C 2.015 178.633 176.600 0.031 0.000 1.052 61 K CA 1.545 57.849 56.287 0.028 0.000 0.948 61 K CB -0.649 31.854 32.500 0.004 0.000 0.728 61 K HN 0.292 nan 8.250 nan 0.000 0.448 62 A N 0.881 123.707 122.820 0.010 0.000 1.930 62 A HA -0.142 4.179 4.320 0.000 0.000 0.217 62 A C 2.062 179.675 177.584 0.049 0.000 1.175 62 A CA 1.642 53.682 52.037 0.005 0.000 0.627 62 A CB -0.841 18.137 19.000 -0.036 0.000 0.815 62 A HN 0.578 nan 8.150 nan 0.000 0.443 63 H N -0.837 118.267 119.070 0.058 0.000 2.395 63 H HA 0.071 4.627 4.556 0.000 0.000 0.299 63 H C 2.187 177.599 175.328 0.141 0.000 1.070 63 H CA 1.318 57.464 56.048 0.163 0.000 1.356 63 H CB -0.196 29.786 29.762 0.367 0.000 1.401 63 H HN 0.407 nan 8.280 nan 0.000 0.524 64 G N 0.374 109.311 108.800 0.227 0.000 2.450 64 G HA2 -0.334 3.627 3.960 0.000 0.000 0.220 64 G HA3 -0.334 3.627 3.960 0.000 0.000 0.220 64 G C 1.632 176.598 174.900 0.111 0.000 1.130 64 G CA 0.932 46.126 45.100 0.157 0.000 0.760 64 G HN 0.398 nan 8.290 nan 0.000 0.557 65 K N 0.402 120.843 120.400 0.068 0.000 2.167 65 K HA 0.046 4.366 4.320 0.000 0.000 0.203 65 K C 2.410 179.041 176.600 0.052 0.000 1.052 65 K CA 0.762 57.078 56.287 0.049 0.000 0.956 65 K CB -0.117 32.396 32.500 0.021 0.000 0.735 65 K HN 0.165 nan 8.250 nan 0.000 0.451 66 K N 0.310 120.711 120.400 0.001 0.000 2.057 66 K HA -0.115 4.206 4.320 0.000 0.000 0.207 66 K C 2.006 178.644 176.600 0.063 0.000 1.049 66 K CA 1.460 57.731 56.287 -0.026 0.000 0.931 66 K CB -0.106 32.275 32.500 -0.199 0.000 0.714 66 K HN -0.003 nan 8.250 nan 0.000 0.440 67 V N 2.151 122.133 119.914 0.113 0.000 2.261 67 V HA -0.249 3.871 4.120 0.000 0.000 0.246 67 V C 2.322 178.620 176.094 0.339 0.000 1.047 67 V CA 1.432 63.877 62.300 0.241 0.000 1.015 67 V CB -0.373 31.620 31.823 0.284 0.000 0.642 67 V HN 0.362 nan 8.190 nan 0.000 0.446 68 L N 0.445 121.844 121.223 0.293 0.000 2.079 68 L HA -0.149 4.191 4.340 0.000 0.000 0.210 68 L C 2.507 179.618 176.870 0.402 0.000 1.081 68 L CA 2.241 57.308 54.840 0.377 0.000 0.752 68 L CB -1.412 40.790 42.059 0.238 0.000 0.896 68 L HN 0.496 nan 8.230 nan 0.000 0.433 69 G N -0.736 108.214 108.800 0.251 0.000 2.440 69 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 69 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 69 G C 1.675 176.682 174.900 0.179 0.000 1.154 69 G CA 0.890 46.106 45.100 0.193 0.000 0.767 69 G HN 0.539 nan 8.290 nan 0.000 0.552 70 A N -0.092 122.839 122.820 0.186 0.000 1.968 70 A HA 0.231 4.552 4.320 0.000 0.000 0.217 70 A C 2.142 179.810 177.584 0.139 0.000 1.169 70 A CA 1.036 53.146 52.037 0.122 0.000 0.638 70 A CB -0.422 18.680 19.000 0.169 0.000 0.812 70 A HN 0.283 nan 8.150 nan 0.000 0.446 71 F N 0.744 120.790 119.950 0.160 0.000 2.146 71 F HA -0.138 4.390 4.527 0.002 0.000 0.298 71 F C 2.809 178.564 175.800 -0.076 0.000 1.096 71 F CA 1.814 59.853 58.000 0.064 0.000 1.275 71 F CB -0.329 38.699 39.000 0.047 0.000 1.008 71 F HN 0.150 nan 8.300 nan 0.000 0.480 72 S N -0.304 115.543 115.700 0.246 0.000 2.387 72 S HA -0.248 4.222 4.470 0.000 0.000 0.230 72 S C 1.546 176.168 174.600 0.037 0.000 1.035 72 S CA 1.705 59.990 58.200 0.142 0.000 1.014 72 S CB -0.486 62.954 63.200 0.401 0.000 0.836 72 S HN 0.379 nan 8.310 nan 0.000 0.466 73 D N 0.810 121.212 120.400 0.004 0.000 2.097 73 D HA -0.013 4.627 4.640 0.000 0.000 0.195 73 D C 2.168 178.376 176.300 -0.152 0.000 0.989 73 D CA 1.254 55.180 54.000 -0.123 0.000 0.827 73 D CB -0.577 40.043 40.800 -0.300 0.000 0.966 73 D HN 0.409 nan 8.370 nan 0.000 0.456 74 G N 0.251 108.984 108.800 -0.112 0.000 2.418 74 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 74 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 74 G C 1.609 176.489 174.900 -0.033 0.000 1.158 74 G CA 0.264 45.359 45.100 -0.008 0.000 0.771 74 G HN 0.237 nan 8.290 nan 0.000 0.545 75 L N 0.553 121.713 121.223 -0.106 0.000 2.083 75 L HA -0.104 4.236 4.340 0.000 0.000 0.209 75 L C 3.358 180.191 176.870 -0.062 0.000 1.083 75 L CA 1.111 55.856 54.840 -0.158 0.000 0.752 75 L CB -0.391 41.460 42.059 -0.347 0.000 0.899 75 L HN 0.347 nan 8.230 nan 0.000 0.433 76 A N -1.238 121.599 122.820 0.028 0.000 2.067 76 A HA -0.174 4.146 4.320 0.000 0.000 0.219 76 A C 0.963 178.593 177.584 0.078 0.000 1.158 76 A CA 1.284 53.380 52.037 0.099 0.000 0.661 76 A CB -0.491 18.654 19.000 0.241 0.000 0.801 76 A HN 0.538 nan 8.150 nan 0.000 0.452 77 H N -1.456 117.557 119.070 -0.096 0.000 2.651 77 H HA 0.392 4.947 4.556 -0.001 0.000 0.241 77 H C 0.954 176.238 175.328 -0.074 0.000 1.225 77 H CA -0.483 55.510 56.048 -0.090 0.000 0.942 77 H CB -0.040 29.652 29.762 -0.117 0.000 1.996 77 H HN 0.250 nan 8.280 nan 0.000 0.600 78 L N 0.329 121.564 121.223 0.019 0.000 2.197 78 L HA -0.248 4.092 4.340 0.000 0.000 0.215 78 L C 1.593 178.458 176.870 -0.008 0.000 1.095 78 L CA 1.985 56.816 54.840 -0.014 0.000 0.764 78 L CB -0.145 41.873 42.059 -0.067 0.000 0.897 78 L HN 0.490 nan 8.230 nan 0.000 0.436 79 D N -2.436 117.956 120.400 -0.013 0.000 2.355 79 D HA -0.104 4.537 4.640 0.000 0.000 0.218 79 D C 0.746 177.050 176.300 0.006 0.000 1.004 79 D CA 0.265 54.257 54.000 -0.014 0.000 0.880 79 D CB -0.100 40.680 40.800 -0.034 0.000 0.911 79 D HN 0.168 nan 8.370 nan 0.000 0.528 80 N N -0.248 118.468 118.700 0.027 0.000 2.700 80 N HA 0.081 4.821 4.740 0.000 0.000 0.242 80 N C -0.095 175.430 175.510 0.026 0.000 1.541 80 N CA -0.256 52.808 53.050 0.023 0.000 0.764 80 N CB 0.251 38.751 38.487 0.021 0.000 1.319 80 N HN -0.103 nan 8.380 nan 0.000 0.518 81 L N 0.987 122.239 121.223 0.048 0.000 2.093 81 L HA 0.083 4.423 4.340 0.000 0.000 0.208 81 L C 1.850 178.807 176.870 0.145 0.000 1.085 81 L CA 1.515 56.436 54.840 0.135 0.000 0.755 81 L CB -0.488 41.651 42.059 0.133 0.000 0.904 81 L HN 0.318 nan 8.230 nan 0.000 0.435 82 K N -0.267 120.149 120.400 0.027 0.000 1.988 82 K HA -0.150 4.171 4.320 0.000 0.000 0.221 82 K C 2.056 178.599 176.600 -0.096 0.000 1.053 82 K CA 1.672 57.915 56.287 -0.072 0.000 0.959 82 K CB -1.384 31.026 32.500 -0.149 0.000 0.728 82 K HN 0.342 nan 8.250 nan 0.000 0.447 83 G N -0.350 108.393 108.800 -0.094 0.000 2.476 83 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 83 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 83 G C 1.527 176.331 174.900 -0.161 0.000 1.164 83 G CA 1.757 46.794 45.100 -0.104 0.000 0.768 83 G HN 0.354 nan 8.290 nan 0.000 0.560 84 T N 0.335 114.751 114.554 -0.230 0.000 2.849 84 T HA -0.064 4.286 4.350 0.000 0.000 0.270 84 T C 1.468 175.766 174.700 -0.669 0.000 1.066 84 T CA 0.905 62.706 62.100 -0.499 0.000 1.130 84 T CB -0.218 68.249 68.868 -0.669 0.000 0.864 84 T HN 0.250 nan 8.240 nan 0.000 0.481 85 F N 0.019 119.857 119.950 -0.186 0.000 2.661 85 F HA 0.552 5.078 4.527 -0.000 0.000 0.306 85 F C 1.922 177.638 175.800 -0.141 0.000 1.094 85 F CA -0.909 56.982 58.000 -0.182 0.000 1.254 85 F CB -0.325 38.544 39.000 -0.218 0.000 1.040 85 F HN 0.047 nan 8.300 nan 0.000 0.562 86 A N 0.265 123.063 122.820 -0.036 0.000 1.892 86 A HA -0.259 4.061 4.320 0.000 0.000 0.218 86 A C 2.309 179.893 177.584 -0.000 0.000 1.188 86 A CA 2.793 54.817 52.037 -0.022 0.000 0.631 86 A CB -1.254 17.716 19.000 -0.050 0.000 0.822 86 A HN 0.378 nan 8.150 nan 0.000 0.447 87 T N -1.291 113.250 114.554 -0.021 0.000 2.904 87 T HA 0.060 4.410 4.350 0.000 0.000 0.267 87 T C 1.847 176.565 174.700 0.029 0.000 1.059 87 T CA 1.115 63.211 62.100 -0.007 0.000 1.137 87 T CB -0.387 68.465 68.868 -0.026 0.000 0.879 87 T HN 0.288 nan 8.240 nan 0.000 0.467 88 L N 0.939 122.203 121.223 0.068 0.000 2.027 88 L HA -0.085 4.255 4.340 0.000 0.000 0.206 88 L C 3.130 180.112 176.870 0.186 0.000 1.074 88 L CA 1.333 56.277 54.840 0.174 0.000 0.745 88 L CB -0.730 41.462 42.059 0.222 0.000 0.898 88 L HN 0.346 nan 8.230 nan 0.000 0.433 89 S N -0.181 115.561 115.700 0.071 0.000 2.365 89 S HA -0.305 4.165 4.470 0.000 0.000 0.221 89 S C 1.889 176.477 174.600 -0.019 0.000 1.037 89 S CA 1.981 60.179 58.200 -0.003 0.000 1.060 89 S CB -0.241 62.964 63.200 0.008 0.000 0.974 89 S HN 0.406 nan 8.310 nan 0.000 0.427 90 E N -0.091 120.102 120.200 -0.012 0.000 2.113 90 E HA -0.279 4.071 4.350 0.000 0.000 0.210 90 E C 2.079 178.645 176.600 -0.056 0.000 1.040 90 E CA 1.891 58.268 56.400 -0.039 0.000 0.847 90 E CB -0.402 29.288 29.700 -0.016 0.000 0.755 90 E HN 0.493 nan 8.360 nan 0.000 0.459 91 L N 0.160 121.369 121.223 -0.023 0.000 1.989 91 L HA -0.203 4.137 4.340 0.000 0.000 0.211 91 L C 2.074 178.863 176.870 -0.135 0.000 1.071 91 L CA 2.346 57.137 54.840 -0.081 0.000 0.749 91 L CB -0.563 41.443 42.059 -0.089 0.000 0.890 91 L HN 0.196 nan 8.230 nan 0.000 0.431 92 H N -1.892 117.150 119.070 -0.046 0.000 2.436 92 H HA -0.003 4.553 4.556 0.000 0.000 0.294 92 H C 2.150 177.472 175.328 -0.011 0.000 1.048 92 H CA 1.558 57.622 56.048 0.027 0.000 1.353 92 H CB -0.301 29.541 29.762 0.134 0.000 1.414 92 H HN 0.422 nan 8.280 nan 0.000 0.536 93 C N -0.064 119.184 119.300 -0.087 0.000 2.739 93 C HA -0.049 4.411 4.460 0.000 0.000 0.285 93 C C 2.405 177.165 174.990 -0.383 0.000 1.301 93 C CA 0.469 59.203 59.018 -0.473 0.000 1.700 93 C CB -0.243 26.923 27.740 -0.957 0.000 2.147 93 C HN 0.586 nan 8.230 nan 0.000 0.510 94 D N 0.691 120.904 120.400 -0.312 0.000 2.084 94 D HA -0.129 4.511 4.640 0.000 0.000 0.194 94 D C 2.119 178.160 176.300 -0.432 0.000 0.990 94 D CA 1.467 55.316 54.000 -0.251 0.000 0.826 94 D CB -0.336 40.391 40.800 -0.121 0.000 0.971 94 D HN 0.428 nan 8.370 nan 0.000 0.453 95 K N -0.351 119.862 120.400 -0.311 0.000 2.021 95 K HA -0.033 4.287 4.320 0.000 0.000 0.205 95 K C 1.905 178.328 176.600 -0.295 0.000 1.047 95 K CA 0.387 56.537 56.287 -0.228 0.000 0.943 95 K CB 0.048 32.477 32.500 -0.117 0.000 0.725 95 K HN -0.067 nan 8.250 nan 0.000 0.439 96 L N 0.246 121.320 121.223 -0.250 0.000 2.249 96 L HA 0.015 4.356 4.340 0.000 0.000 0.207 96 L C -0.069 176.870 176.870 0.115 0.000 1.090 96 L CA 1.401 56.220 54.840 -0.034 0.000 0.802 96 L CB -0.494 41.535 42.059 -0.051 0.000 0.947 96 L HN 0.399 nan 8.230 nan 0.000 0.453 97 H N -1.887 117.302 119.070 0.199 0.000 2.886 97 H HA -0.100 4.457 4.556 0.001 0.000 0.294 97 H C 0.143 175.655 175.328 0.306 0.000 1.246 97 H CA 0.332 56.544 56.048 0.274 0.000 1.142 97 H CB -2.224 27.666 29.762 0.213 0.000 1.358 97 H HN 0.014 nan 8.280 nan 0.000 0.406 98 V N 1.410 121.477 119.914 0.255 0.000 2.572 98 V HA -0.022 4.098 4.120 0.000 0.000 0.291 98 V C 1.346 177.407 176.094 -0.055 0.000 1.039 98 V CA 0.070 62.373 62.300 0.006 0.000 1.055 98 V CB 1.438 33.183 31.823 -0.131 0.000 0.969 98 V HN 0.303 nan 8.190 nan 0.000 0.482 99 D N 7.053 127.356 120.400 -0.162 0.000 2.424 99 D HA 0.092 4.732 4.640 0.000 0.000 0.244 99 D C -1.588 174.345 176.300 -0.612 0.000 1.134 99 D CA -1.355 52.446 54.000 -0.332 0.000 0.881 99 D CB 2.046 42.735 40.800 -0.185 0.000 1.191 99 D HN 0.268 nan 8.370 nan 0.000 0.445 100 P HA -0.093 nan 4.420 nan 0.000 0.226 100 P C 0.914 177.936 177.300 -0.463 0.000 1.153 100 P CA 0.599 63.229 63.100 -0.784 0.000 0.777 100 P CB 0.370 31.940 31.700 -0.216 0.000 0.794 101 E N 1.270 121.296 120.200 -0.290 0.000 2.160 101 E HA -0.199 4.151 4.350 0.000 0.000 0.195 101 E C 1.461 177.995 176.600 -0.109 0.000 0.991 101 E CA 1.591 57.910 56.400 -0.135 0.000 0.810 101 E CB -1.049 28.594 29.700 -0.095 0.000 0.742 101 E HN 0.233 nan 8.360 nan 0.000 0.466 102 N N -0.843 117.750 118.700 -0.180 0.000 2.381 102 N HA -0.070 4.670 4.740 0.000 0.000 0.182 102 N C 1.036 176.564 175.510 0.032 0.000 1.025 102 N CA 0.956 53.962 53.050 -0.075 0.000 0.888 102 N CB -0.161 38.300 38.487 -0.044 0.000 0.965 102 N HN 0.138 nan 8.380 nan 0.000 0.438 103 F N 1.218 121.161 119.950 -0.010 0.000 2.134 103 F HA -0.024 4.504 4.527 0.001 0.000 0.299 103 F C 2.180 177.981 175.800 0.002 0.000 1.097 103 F CA 0.798 58.783 58.000 -0.025 0.000 1.264 103 F CB -0.768 38.194 39.000 -0.063 0.000 1.001 103 F HN -0.016 nan 8.300 nan 0.000 0.479 104 R N 0.221 120.823 120.500 0.170 0.000 2.081 104 R HA -0.136 4.204 4.340 0.000 0.000 0.235 104 R C 2.303 178.645 176.300 0.069 0.000 1.131 104 R CA 1.287 57.451 56.100 0.107 0.000 0.960 104 R CB -0.754 29.583 30.300 0.061 0.000 0.856 104 R HN 0.316 nan 8.270 nan 0.000 0.436 105 L N 0.352 121.575 121.223 0.001 0.000 2.017 105 L HA -0.207 4.134 4.340 0.000 0.000 0.208 105 L C 2.431 179.305 176.870 0.008 0.000 1.073 105 L CA 0.744 55.527 54.840 -0.095 0.000 0.745 105 L CB -0.477 41.377 42.059 -0.342 0.000 0.894 105 L HN 0.203 nan 8.230 nan 0.000 0.432 106 L N 0.502 121.766 121.223 0.069 0.000 2.042 106 L HA -0.119 4.221 4.340 0.000 0.000 0.210 106 L C 2.370 179.315 176.870 0.125 0.000 1.076 106 L CA 2.195 57.105 54.840 0.116 0.000 0.749 106 L CB -1.264 40.900 42.059 0.175 0.000 0.893 106 L HN 0.161 nan 8.230 nan 0.000 0.432 107 G N -1.226 107.675 108.800 0.169 0.000 2.422 107 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 107 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 107 G C 1.471 176.441 174.900 0.115 0.000 1.146 107 G CA 0.918 46.129 45.100 0.184 0.000 0.769 107 G HN 0.570 nan 8.290 nan 0.000 0.547 108 N N -0.023 118.740 118.700 0.105 0.000 2.270 108 N HA -0.060 4.680 4.740 0.000 0.000 0.181 108 N C 2.399 177.957 175.510 0.080 0.000 1.016 108 N CA 1.023 54.132 53.050 0.099 0.000 0.870 108 N CB 0.030 38.575 38.487 0.096 0.000 0.979 108 N HN 0.304 nan 8.380 nan 0.000 0.431 109 V N -0.623 119.340 119.914 0.080 0.000 2.667 109 V HA -0.045 4.075 4.120 0.000 0.000 0.252 109 V C 1.894 177.988 176.094 0.001 0.000 1.065 109 V CA 1.031 63.365 62.300 0.056 0.000 1.083 109 V CB -0.663 31.211 31.823 0.084 0.000 0.692 109 V HN 0.289 nan 8.190 nan 0.000 0.468 110 L N 0.013 121.226 121.223 -0.016 0.000 2.046 110 L HA -0.115 4.226 4.340 0.000 0.000 0.208 110 L C 2.656 179.472 176.870 -0.090 0.000 1.077 110 L CA 2.208 56.999 54.840 -0.083 0.000 0.747 110 L CB -0.226 41.712 42.059 -0.202 0.000 0.896 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 V N -0.556 119.339 119.914 -0.032 0.000 2.332 111 V HA -0.362 3.758 4.120 0.000 0.000 0.248 111 V C 2.705 178.706 176.094 -0.155 0.000 1.055 111 V CA 1.941 64.224 62.300 -0.027 0.000 1.038 111 V CB -0.693 31.225 31.823 0.159 0.000 0.651 111 V HN 0.585 nan 8.190 nan 0.000 0.450 112 C N -0.580 118.678 119.300 -0.071 0.000 2.413 112 C HA -0.145 4.315 4.460 0.000 0.000 0.276 112 C C 2.754 177.660 174.990 -0.140 0.000 1.236 112 C CA 1.104 60.066 59.018 -0.093 0.000 1.735 112 C CB -0.955 26.754 27.740 -0.052 0.000 2.031 112 C HN 0.452 nan 8.230 nan 0.000 0.474 113 V N 1.052 120.900 119.914 -0.111 0.000 2.343 113 V HA -0.220 3.901 4.120 0.000 0.000 0.247 113 V C 2.335 178.371 176.094 -0.097 0.000 1.051 113 V CA 1.899 64.157 62.300 -0.069 0.000 1.036 113 V CB -0.672 31.149 31.823 -0.003 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N 0.247 121.347 121.223 -0.204 0.000 2.042 114 L HA -0.194 4.146 4.340 0.000 0.000 0.210 114 L C 2.783 179.342 176.870 -0.518 0.000 1.076 114 L CA 1.702 56.375 54.840 -0.277 0.000 0.749 114 L CB -0.988 40.777 42.059 -0.490 0.000 0.893 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -0.942 121.350 122.820 -0.879 0.000 1.908 115 A HA -0.289 4.031 4.320 0.000 0.000 0.218 115 A C 2.266 179.736 177.584 -0.191 0.000 1.181 115 A CA 1.822 53.508 52.037 -0.585 0.000 0.627 115 A CB -1.044 17.769 19.000 -0.312 0.000 0.818 115 A HN 0.533 nan 8.150 nan 0.000 0.445 116 H N -2.091 116.795 119.070 -0.307 0.000 2.387 116 H HA -0.158 4.398 4.556 0.000 0.000 0.299 116 H C 1.926 177.012 175.328 -0.405 0.000 1.090 116 H CA 1.610 57.461 56.048 -0.328 0.000 1.332 116 H CB 0.006 29.528 29.762 -0.401 0.000 1.386 116 H HN 0.595 nan 8.280 nan 0.000 0.516 117 H N -1.106 117.731 119.070 -0.388 0.000 2.448 117 H HA -0.042 4.514 4.556 0.000 0.000 0.292 117 H C 1.242 176.146 175.328 -0.707 0.000 1.035 117 H CA 0.833 56.514 56.048 -0.611 0.000 1.349 117 H CB 0.109 29.450 29.762 -0.701 0.000 1.425 117 H HN 0.361 nan 8.280 nan 0.000 0.539 118 F N -0.312 119.601 119.950 -0.062 0.000 2.704 118 F HA 0.258 4.786 4.527 0.001 0.000 0.304 118 F C 1.857 177.674 175.800 0.029 0.000 1.094 118 F CA 0.474 58.477 58.000 0.003 0.000 1.275 118 F CB 0.324 39.362 39.000 0.064 0.000 1.073 118 F HN 0.200 nan 8.300 nan 0.000 0.586 119 G N 1.132 109.993 108.800 0.101 0.000 2.596 119 G HA2 -0.435 3.525 3.960 0.000 0.000 0.295 119 G HA3 -0.435 3.525 3.960 0.000 0.000 0.295 119 G C 1.185 176.192 174.900 0.178 0.000 1.240 119 G CA 0.633 45.790 45.100 0.095 0.000 0.985 119 G HN 0.268 nan 8.290 nan 0.000 0.555 120 K N 0.606 121.086 120.400 0.133 0.000 2.281 120 K HA -0.054 4.267 4.320 0.000 0.000 0.203 120 K C 2.399 179.091 176.600 0.154 0.000 1.046 120 K CA 1.604 57.968 56.287 0.129 0.000 0.938 120 K CB -0.148 32.404 32.500 0.085 0.000 0.737 120 K HN 0.553 nan 8.250 nan 0.000 0.458 121 E N -0.436 119.882 120.200 0.196 0.000 2.265 121 E HA -0.168 4.182 4.350 0.000 0.000 0.196 121 E C 0.034 176.765 176.600 0.218 0.000 0.996 121 E CA 0.562 57.078 56.400 0.193 0.000 0.832 121 E CB 0.043 29.896 29.700 0.255 0.000 0.756 121 E HN 0.186 nan 8.360 nan 0.000 0.491 122 F N 2.388 122.403 119.950 0.109 0.000 2.660 122 F HA 0.056 4.583 4.527 0.000 0.000 0.342 122 F C 0.574 176.420 175.800 0.077 0.000 1.195 122 F CA -0.455 57.599 58.000 0.091 0.000 1.300 122 F CB -0.313 38.757 39.000 0.118 0.000 1.616 122 F HN -0.222 nan 8.300 nan 0.000 0.592 123 T N 0.570 115.097 114.554 -0.045 0.000 2.680 123 T HA 0.102 4.452 4.350 0.000 0.000 0.314 123 T C -1.573 173.039 174.700 -0.147 0.000 1.045 123 T CA -1.092 60.977 62.100 -0.052 0.000 1.025 123 T CB 0.662 69.512 68.868 -0.031 0.000 1.000 123 T HN 0.142 nan 8.240 nan 0.000 0.535 124 P HA 0.042 nan 4.420 nan 0.000 0.217 124 P C -1.483 175.763 177.300 -0.090 0.000 1.150 124 P CA 0.958 64.020 63.100 -0.064 0.000 0.832 124 P CB -1.049 30.642 31.700 -0.014 0.000 0.787 125 P HA -0.083 nan 4.420 nan 0.000 0.217 125 P C 1.563 178.801 177.300 -0.104 0.000 1.151 125 P CA 1.018 64.077 63.100 -0.067 0.000 0.828 125 P CB -0.400 31.272 31.700 -0.046 0.000 0.788 126 V N 0.032 119.843 119.914 -0.172 0.000 2.358 126 V HA -0.256 3.864 4.120 0.000 0.000 0.246 126 V C 2.731 178.666 176.094 -0.266 0.000 1.047 126 V CA 1.812 63.993 62.300 -0.198 0.000 1.035 126 V CB -1.274 30.393 31.823 -0.260 0.000 0.658 126 V HN 0.176 nan 8.190 nan 0.000 0.452 127 Q N 0.179 119.656 119.800 -0.540 0.000 2.061 127 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 127 Q C 2.263 178.259 176.000 -0.007 0.000 0.984 127 Q CA 2.200 57.804 55.803 -0.331 0.000 0.846 127 Q CB -0.299 28.321 28.738 -0.196 0.000 0.902 127 Q HN 0.623 nan 8.270 nan 0.000 0.421 128 A N 0.630 123.430 122.820 -0.032 0.000 1.933 128 A HA -0.113 4.207 4.320 0.000 0.000 0.218 128 A C 2.259 179.854 177.584 0.018 0.000 1.175 128 A CA 1.675 53.720 52.037 0.013 0.000 0.628 128 A CB -0.908 18.090 19.000 -0.003 0.000 0.814 128 A HN 0.572 nan 8.150 nan 0.000 0.444 129 A N -1.753 121.057 122.820 -0.016 0.000 1.930 129 A HA -0.065 4.256 4.320 0.000 0.000 0.217 129 A C 2.061 179.600 177.584 -0.075 0.000 1.175 129 A CA 1.478 53.477 52.037 -0.064 0.000 0.627 129 A CB -0.717 18.208 19.000 -0.125 0.000 0.815 129 A HN 0.566 nan 8.150 nan 0.000 0.443 130 Y N 0.110 120.424 120.300 0.023 0.000 2.314 130 Y HA -0.140 4.411 4.550 0.001 0.000 0.293 130 Y C 2.662 178.627 175.900 0.109 0.000 1.129 130 Y CA 1.561 59.718 58.100 0.096 0.000 1.201 130 Y CB 0.054 38.634 38.460 0.201 0.000 0.999 130 Y HN 0.310 nan 8.280 nan 0.000 0.541 131 Q N 0.356 120.291 119.800 0.225 0.000 2.224 131 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 131 Q C 1.868 177.937 176.000 0.115 0.000 0.970 131 Q CA 1.016 56.921 55.803 0.170 0.000 0.865 131 Q CB -0.100 28.715 28.738 0.129 0.000 0.922 131 Q HN 0.501 nan 8.270 nan 0.000 0.445 132 K N 0.117 120.560 120.400 0.072 0.000 2.031 132 K HA -0.028 4.293 4.320 0.000 0.000 0.205 132 K C 2.253 178.874 176.600 0.034 0.000 1.049 132 K CA 0.843 57.154 56.287 0.039 0.000 0.939 132 K CB -0.425 32.081 32.500 0.009 0.000 0.717 132 K HN 0.033 nan 8.250 nan 0.000 0.438 133 V N 1.772 121.699 119.914 0.022 0.000 2.233 133 V HA -0.224 3.896 4.120 0.000 0.000 0.247 133 V C 2.523 178.673 176.094 0.093 0.000 1.050 133 V CA 1.482 63.794 62.300 0.020 0.000 1.010 133 V CB -0.580 31.235 31.823 -0.012 0.000 0.637 133 V HN 0.024 nan 8.190 nan 0.000 0.444 134 V N 0.083 120.127 119.914 0.216 0.000 2.277 134 V HA -0.382 3.738 4.120 0.000 0.000 0.253 134 V C 2.640 178.809 176.094 0.125 0.000 1.067 134 V CA 2.589 65.049 62.300 0.267 0.000 1.047 134 V CB -0.869 31.122 31.823 0.280 0.000 0.649 134 V HN 0.604 nan 8.190 nan 0.000 0.447 135 A N -0.629 122.246 122.820 0.091 0.000 1.929 135 A HA -0.004 4.316 4.320 0.000 0.000 0.216 135 A C 2.338 179.932 177.584 0.016 0.000 1.176 135 A CA 1.666 53.739 52.037 0.061 0.000 0.628 135 A CB -0.999 18.040 19.000 0.063 0.000 0.816 135 A HN 0.590 nan 8.150 nan 0.000 0.444 136 G N -0.845 107.951 108.800 -0.007 0.000 2.448 136 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 136 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 136 G C 1.416 176.227 174.900 -0.147 0.000 1.135 136 G CA 1.090 46.165 45.100 -0.042 0.000 0.784 136 G HN 0.288 nan 8.290 nan 0.000 0.543 137 V N 1.209 120.975 119.914 -0.246 0.000 2.453 137 V HA -0.034 4.087 4.120 0.000 0.000 0.247 137 V C 3.237 178.990 176.094 -0.568 0.000 1.048 137 V CA 1.798 63.743 62.300 -0.593 0.000 1.049 137 V CB -0.396 30.962 31.823 -0.774 0.000 0.672 137 V HN 0.440 nan 8.190 nan 0.000 0.457 138 A N 0.314 122.979 122.820 -0.258 0.000 1.930 138 A HA -0.188 4.133 4.320 0.000 0.000 0.217 138 A C 2.038 179.598 177.584 -0.039 0.000 1.175 138 A CA 1.870 53.844 52.037 -0.105 0.000 0.627 138 A CB -0.526 18.524 19.000 0.083 0.000 0.815 138 A HN 0.587 nan 8.150 nan 0.000 0.443 139 N N 0.487 119.171 118.700 -0.027 0.000 2.171 139 N HA -0.032 4.709 4.740 0.000 0.000 0.184 139 N C 1.897 177.424 175.510 0.028 0.000 1.021 139 N CA 1.497 54.594 53.050 0.078 0.000 0.854 139 N CB -0.646 37.908 38.487 0.111 0.000 0.994 139 N HN 0.424 nan 8.380 nan 0.000 0.426 140 A N 1.329 124.083 122.820 -0.111 0.000 1.940 140 A HA -0.061 4.259 4.320 0.000 0.000 0.219 140 A C 2.310 179.795 177.584 -0.165 0.000 1.176 140 A CA 0.892 52.867 52.037 -0.104 0.000 0.631 140 A CB -0.722 18.202 19.000 -0.126 0.000 0.814 140 A HN 0.229 nan 8.150 nan 0.000 0.446 141 L N -1.158 119.815 121.223 -0.417 0.000 2.141 141 L HA -0.131 4.209 4.340 0.000 0.000 0.209 141 L C 2.693 179.443 176.870 -0.200 0.000 1.094 141 L CA 1.017 55.539 54.840 -0.531 0.000 0.763 141 L CB -0.307 41.027 42.059 -1.209 0.000 0.908 141 L HN 0.457 nan 8.230 nan 0.000 0.437 142 A N -1.816 120.997 122.820 -0.012 0.000 2.251 142 A HA -0.162 4.158 4.320 0.000 0.000 0.209 142 A C 1.759 179.150 177.584 -0.321 0.000 1.187 142 A CA 0.429 52.520 52.037 0.090 0.000 0.823 142 A CB -0.719 18.340 19.000 0.098 0.000 0.846 142 A HN 0.529 nan 8.150 nan 0.000 0.486 143 H N 0.261 119.194 119.070 -0.229 0.000 2.387 143 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 143 H C 1.692 176.966 175.328 -0.089 0.000 1.099 143 H CA 2.061 58.049 56.048 -0.100 0.000 1.315 143 H CB 0.185 29.962 29.762 0.026 0.000 1.380 143 H HN 0.151 nan 8.280 nan 0.000 0.513 144 K N -0.078 120.260 120.400 -0.103 0.000 2.365 144 K HA -0.084 4.236 4.320 0.000 0.000 0.199 144 K C 1.505 177.966 176.600 -0.230 0.000 1.045 144 K CA 0.642 56.823 56.287 -0.177 0.000 0.962 144 K CB -0.366 32.045 32.500 -0.148 0.000 0.759 144 K HN 0.459 nan 8.250 nan 0.000 0.469 145 Y N 0.227 120.454 120.300 -0.122 0.000 2.314 145 Y HA -0.086 4.464 4.550 0.001 0.000 0.293 145 Y C 1.263 177.164 175.900 0.002 0.000 1.129 145 Y CA 0.482 58.543 58.100 -0.066 0.000 1.201 145 Y CB -0.275 38.129 38.460 -0.093 0.000 0.999 145 Y HN 0.083 nan 8.280 nan 0.000 0.541 146 H N 0.000 119.096 119.070 0.043 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 146 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496