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 1f30_1_G DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.707 174.700 0.012 0.000 1.109 12 T CA 0.000 62.106 62.100 0.010 0.000 1.349 12 T CB 0.000 68.873 68.868 0.008 0.000 0.612 13 N N 0.615 119.322 118.700 0.012 0.000 2.905 13 N HA 0.417 5.155 4.740 -0.003 0.000 0.237 13 N C -0.481 175.039 175.510 0.017 0.000 1.017 13 N CA -0.322 52.735 53.050 0.012 0.000 1.127 13 N CB 0.630 39.122 38.487 0.008 0.000 1.608 13 N HN 0.187 nan 8.380 nan 0.000 0.522 14 L N 3.465 124.697 121.223 0.014 0.000 3.505 14 L HA -0.178 4.160 4.340 -0.003 0.000 0.392 14 L C -0.338 176.551 176.870 0.032 0.000 1.042 14 L CA -0.195 54.654 54.840 0.015 0.000 0.788 14 L CB -0.519 41.547 42.059 0.011 0.000 1.235 14 L HN 0.230 nan 8.230 nan 0.000 0.694 15 L N 4.284 125.524 121.223 0.028 0.000 2.476 15 L HA 0.101 4.440 4.340 -0.003 0.000 0.264 15 L C 0.110 177.023 176.870 0.072 0.000 1.224 15 L CA 0.405 55.276 54.840 0.052 0.000 0.821 15 L CB -0.139 41.940 42.059 0.033 0.000 1.101 15 L HN 0.293 nan 8.230 nan 0.000 0.488 16 Y N 0.425 120.722 120.300 -0.004 0.000 2.359 16 Y HA 0.407 4.956 4.550 -0.003 0.000 0.330 16 Y C 0.244 176.141 175.900 -0.004 0.000 1.143 16 Y CA 0.388 58.486 58.100 -0.004 0.000 1.318 16 Y CB 0.920 39.378 38.460 -0.003 0.000 1.234 16 Y HN 0.614 nan 8.280 nan 0.000 0.522 17 T N 5.906 119.855 114.554 -1.009 0.000 3.012 17 T HA 0.276 4.624 4.350 -0.003 0.000 0.330 17 T C 0.079 174.297 174.700 -0.803 0.000 1.321 17 T CA -0.838 60.794 62.100 -0.779 0.000 1.067 17 T CB 1.050 69.724 68.868 -0.324 0.000 1.235 17 T HN 0.838 nan 8.240 nan 0.000 0.479 18 R N 2.057 122.233 120.500 -0.540 0.000 2.357 18 R HA 0.056 4.394 4.340 -0.003 0.000 0.202 18 R C 0.842 177.043 176.300 -0.165 0.000 1.047 18 R CA -0.024 55.917 56.100 -0.265 0.000 1.034 18 R CB -0.132 30.101 30.300 -0.112 0.000 0.875 18 R HN 0.390 nan 8.270 nan 0.000 0.473 19 N N 1.990 120.578 118.700 -0.187 0.000 2.429 19 N HA -0.104 4.635 4.740 -0.003 0.000 0.271 19 N C 0.368 175.828 175.510 -0.083 0.000 1.272 19 N CA 0.396 53.378 53.050 -0.113 0.000 0.921 19 N CB 0.757 39.179 38.487 -0.109 0.000 1.128 19 N HN 0.035 nan 8.380 nan 0.000 0.481 20 D N 2.938 123.306 120.400 -0.054 0.000 2.269 20 D HA -0.204 4.435 4.640 -0.003 0.000 0.191 20 D C 0.211 176.494 176.300 -0.029 0.000 1.007 20 D CA 1.117 55.098 54.000 -0.032 0.000 0.855 20 D CB -0.173 40.612 40.800 -0.024 0.000 0.979 20 D HN 0.383 nan 8.370 nan 0.000 0.452 21 V N 1.058 120.954 119.914 -0.030 0.000 3.035 21 V HA -0.209 3.909 4.120 -0.003 0.000 0.279 21 V C 0.835 176.917 176.094 -0.019 0.000 1.460 21 V CA 0.781 63.066 62.300 -0.025 0.000 1.463 21 V CB -0.700 31.105 31.823 -0.030 0.000 0.834 21 V HN 0.445 nan 8.190 nan 0.000 0.478 22 S N 2.550 118.242 115.700 -0.013 0.000 2.560 22 S HA 0.070 4.538 4.470 -0.003 0.000 0.284 22 S C 0.649 175.245 174.600 -0.006 0.000 1.327 22 S CA -0.136 58.060 58.200 -0.006 0.000 1.055 22 S CB 0.746 63.944 63.200 -0.005 0.000 0.868 22 S HN 0.737 nan 8.310 nan 0.000 0.506 23 D N 1.764 122.164 120.400 -0.000 0.000 2.311 23 D HA -0.071 4.568 4.640 -0.003 0.000 0.212 23 D C 1.904 178.203 176.300 -0.001 0.000 0.972 23 D CA 1.350 55.351 54.000 0.001 0.000 0.887 23 D CB -0.205 40.601 40.800 0.009 0.000 0.915 23 D HN 0.570 nan 8.370 nan 0.000 0.497 24 S N 0.321 116.019 115.700 -0.002 0.000 2.344 24 S HA -0.188 4.281 4.470 -0.003 0.000 0.217 24 S C 1.742 176.338 174.600 -0.006 0.000 1.033 24 S CA 1.145 59.343 58.200 -0.003 0.000 1.017 24 S CB -0.109 63.089 63.200 -0.003 0.000 0.941 24 S HN 0.231 nan 8.310 nan 0.000 0.430 25 E N 0.659 120.854 120.200 -0.009 0.000 2.208 25 E HA -0.069 4.280 4.350 -0.003 0.000 0.193 25 E C 2.258 178.850 176.600 -0.014 0.000 0.988 25 E CA 0.675 57.068 56.400 -0.012 0.000 0.828 25 E CB -0.040 29.652 29.700 -0.014 0.000 0.763 25 E HN 0.498 nan 8.360 nan 0.000 0.478 26 K N 1.368 121.759 120.400 -0.014 0.000 1.978 26 K HA -0.167 4.152 4.320 -0.003 0.000 0.214 26 K C 2.098 178.690 176.600 -0.014 0.000 1.049 26 K CA 1.421 57.697 56.287 -0.017 0.000 0.939 26 K CB -0.104 32.386 32.500 -0.017 0.000 0.721 26 K HN -0.021 nan 8.250 nan 0.000 0.441 27 K N 0.429 120.823 120.400 -0.009 0.000 2.103 27 K HA -0.154 4.164 4.320 -0.003 0.000 0.207 27 K C 2.235 178.830 176.600 -0.009 0.000 1.048 27 K CA 1.316 57.599 56.287 -0.007 0.000 0.930 27 K CB -0.193 32.305 32.500 -0.003 0.000 0.716 27 K HN 0.175 nan 8.250 nan 0.000 0.444 28 A N 1.105 123.919 122.820 -0.009 0.000 1.858 28 A HA -0.158 4.161 4.320 -0.003 0.000 0.216 28 A C 2.299 179.875 177.584 -0.013 0.000 1.190 28 A CA 2.068 54.099 52.037 -0.010 0.000 0.617 28 A CB -1.003 17.991 19.000 -0.010 0.000 0.827 28 A HN 0.246 nan 8.150 nan 0.000 0.443 29 T N -0.169 114.375 114.554 -0.017 0.000 2.674 29 T HA -0.121 4.227 4.350 -0.003 0.000 0.265 29 T C 1.879 176.565 174.700 -0.023 0.000 1.039 29 T CA 1.585 63.672 62.100 -0.022 0.000 1.150 29 T CB -0.566 68.287 68.868 -0.025 0.000 0.864 29 T HN 0.131 nan 8.240 nan 0.000 0.427 30 V N 1.697 121.598 119.914 -0.021 0.000 2.439 30 V HA -0.183 3.936 4.120 -0.003 0.000 0.253 30 V C 2.690 178.773 176.094 -0.017 0.000 1.074 30 V CA 1.689 63.977 62.300 -0.020 0.000 1.076 30 V CB -0.520 31.294 31.823 -0.016 0.000 0.664 30 V HN 0.414 nan 8.190 nan 0.000 0.461 31 E N -0.283 119.909 120.200 -0.013 0.000 2.051 31 E HA -0.123 4.225 4.350 -0.003 0.000 0.189 31 E C 2.088 178.681 176.600 -0.010 0.000 0.979 31 E CA 0.877 57.271 56.400 -0.009 0.000 0.803 31 E CB -0.258 29.439 29.700 -0.006 0.000 0.761 31 E HN 0.460 nan 8.360 nan 0.000 0.451 32 L N 1.111 122.326 121.223 -0.014 0.000 2.012 32 L HA -0.173 4.166 4.340 -0.003 0.000 0.210 32 L C 2.339 179.197 176.870 -0.020 0.000 1.073 32 L CA 1.596 56.428 54.840 -0.015 0.000 0.748 32 L CB -0.819 41.229 42.059 -0.018 0.000 0.891 32 L HN 0.115 nan 8.230 nan 0.000 0.431 33 L N -0.532 120.672 121.223 -0.032 0.000 1.994 33 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 33 L C 2.409 179.256 176.870 -0.040 0.000 1.071 33 L CA 1.529 56.339 54.840 -0.050 0.000 0.745 33 L CB -0.903 41.122 42.059 -0.057 0.000 0.892 33 L HN 0.375 nan 8.230 nan 0.000 0.431 34 N N -0.034 118.651 118.700 -0.025 0.000 2.334 34 N HA -0.227 4.512 4.740 -0.003 0.000 0.187 34 N C 1.919 177.430 175.510 0.001 0.000 1.016 34 N CA 1.104 54.146 53.050 -0.013 0.000 0.879 34 N CB -0.162 38.320 38.487 -0.008 0.000 0.965 34 N HN 0.303 nan 8.380 nan 0.000 0.438 35 R N 0.630 121.133 120.500 0.004 0.000 2.073 35 R HA -0.037 4.301 4.340 -0.003 0.000 0.229 35 R C 1.747 178.075 176.300 0.047 0.000 1.120 35 R CA 0.933 57.045 56.100 0.020 0.000 0.967 35 R CB 0.154 30.463 30.300 0.015 0.000 0.862 35 R HN 0.219 nan 8.270 nan 0.000 0.436 36 Q N 0.100 119.925 119.800 0.043 0.000 2.079 36 Q HA -0.094 4.244 4.340 -0.003 0.000 0.200 36 Q C 2.267 178.344 176.000 0.128 0.000 0.974 36 Q CA 1.219 57.088 55.803 0.110 0.000 0.840 36 Q CB -0.338 28.391 28.738 -0.016 0.000 0.898 36 Q HN 0.206 nan 8.270 nan 0.000 0.430 37 V N 1.647 121.561 119.914 0.001 0.000 2.282 37 V HA -0.283 3.836 4.120 -0.003 0.000 0.249 37 V C 2.394 178.536 176.094 0.080 0.000 1.057 37 V CA 1.701 64.003 62.300 0.004 0.000 1.032 37 V CB -0.639 31.171 31.823 -0.023 0.000 0.645 37 V HN 0.274 nan 8.190 nan 0.000 0.447 38 I N -0.488 120.120 120.570 0.064 0.000 2.127 38 I HA -0.344 3.824 4.170 -0.003 0.000 0.241 38 I C 2.677 178.840 176.117 0.076 0.000 1.075 38 I CA 2.154 63.489 61.300 0.059 0.000 1.334 38 I CB -0.491 37.533 38.000 0.039 0.000 1.040 38 I HN 0.397 nan 8.210 nan 0.000 0.405 39 Q N 0.714 120.572 119.800 0.096 0.000 2.061 39 Q HA -0.239 4.099 4.340 -0.003 0.000 0.204 39 Q C 2.291 178.316 176.000 0.042 0.000 0.984 39 Q CA 2.090 57.929 55.803 0.061 0.000 0.846 39 Q CB -0.124 28.656 28.738 0.070 0.000 0.902 39 Q HN 0.328 nan 8.270 nan 0.000 0.421 40 F N 0.589 120.500 119.950 -0.065 0.000 2.075 40 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 40 F C 2.175 177.943 175.800 -0.053 0.000 1.113 40 F CA 1.182 59.139 58.000 -0.072 0.000 1.218 40 F CB -0.376 38.597 39.000 -0.044 0.000 0.984 40 F HN 0.106 nan 8.300 nan 0.000 0.472 41 I N -0.132 120.540 120.570 0.170 0.000 2.194 41 I HA -0.347 3.821 4.170 -0.003 0.000 0.246 41 I C 2.114 178.253 176.117 0.037 0.000 1.093 41 I CA 1.930 63.282 61.300 0.088 0.000 1.355 41 I CB -0.473 37.568 38.000 0.068 0.000 1.046 41 I HN 0.128 nan 8.210 nan 0.000 0.413 42 D N 0.620 121.032 120.400 0.020 0.000 2.149 42 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 42 D C 1.957 178.228 176.300 -0.047 0.000 0.972 42 D CA 0.731 54.729 54.000 -0.003 0.000 0.835 42 D CB 0.056 40.857 40.800 0.003 0.000 0.966 42 D HN 0.111 nan 8.370 nan 0.000 0.476 43 L N 0.265 121.423 121.223 -0.107 0.000 2.201 43 L HA -0.074 4.264 4.340 -0.003 0.000 0.212 43 L C 2.191 178.979 176.870 -0.136 0.000 1.105 43 L CA 1.794 56.512 54.840 -0.204 0.000 0.775 43 L CB -0.777 41.012 42.059 -0.449 0.000 0.913 43 L HN 0.132 nan 8.230 nan 0.000 0.440 44 S N -1.343 114.316 115.700 -0.069 0.000 2.371 44 S HA -0.145 4.324 4.470 -0.003 0.000 0.224 44 S C 2.025 176.580 174.600 -0.076 0.000 1.029 44 S CA 1.194 59.374 58.200 -0.032 0.000 0.978 44 S CB -0.870 62.341 63.200 0.018 0.000 0.833 44 S HN 0.463 nan 8.310 nan 0.000 0.466 45 L N 0.788 121.975 121.223 -0.060 0.000 2.056 45 L HA 0.034 4.373 4.340 -0.003 0.000 0.207 45 L C 2.628 179.409 176.870 -0.149 0.000 1.078 45 L CA 1.175 55.973 54.840 -0.069 0.000 0.749 45 L CB -0.574 41.484 42.059 -0.001 0.000 0.901 45 L HN 0.302 nan 8.230 nan 0.000 0.433 46 I N -0.529 119.954 120.570 -0.145 0.000 2.226 46 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 46 I C 2.470 178.372 176.117 -0.359 0.000 1.100 46 I CA 1.497 62.636 61.300 -0.267 0.000 1.374 46 I CB -0.477 37.430 38.000 -0.155 0.000 1.057 46 I HN 0.283 nan 8.210 nan 0.000 0.413 47 T N 0.471 114.911 114.554 -0.190 0.000 2.746 47 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 47 T C 1.958 176.453 174.700 -0.341 0.000 1.039 47 T CA 1.060 63.074 62.100 -0.144 0.000 1.142 47 T CB -0.097 68.778 68.868 0.011 0.000 0.866 47 T HN 0.140 nan 8.240 nan 0.000 0.444 48 K N 0.999 121.105 120.400 -0.490 0.000 2.211 48 K HA 0.054 4.372 4.320 -0.003 0.000 0.203 48 K C 2.472 178.377 176.600 -1.157 0.000 1.050 48 K CA 0.688 56.413 56.287 -0.938 0.000 0.945 48 K CB -0.261 31.608 32.500 -1.052 0.000 0.732 48 K HN 0.316 nan 8.250 nan 0.000 0.451 49 Q N 0.222 119.640 119.800 -0.637 0.000 2.050 49 Q HA -0.069 4.269 4.340 -0.003 0.000 0.202 49 Q C 2.024 177.893 176.000 -0.217 0.000 0.980 49 Q CA 1.644 57.290 55.803 -0.262 0.000 0.840 49 Q CB -0.160 28.436 28.738 -0.236 0.000 0.898 49 Q HN 0.267 nan 8.270 nan 0.000 0.424 50 A N -0.216 122.370 122.820 -0.389 0.000 1.898 50 A HA -0.228 4.090 4.320 -0.003 0.000 0.216 50 A C 1.895 179.294 177.584 -0.308 0.000 1.181 50 A CA 1.893 53.674 52.037 -0.426 0.000 0.620 50 A CB -0.916 17.937 19.000 -0.245 0.000 0.819 50 A HN 0.536 nan 8.150 nan 0.000 0.442 51 H N -1.203 117.642 119.070 -0.375 0.000 2.289 51 H HA -0.236 4.319 4.556 -0.002 0.000 0.294 51 H C 1.858 177.222 175.328 0.059 0.000 1.095 51 H CA 2.773 58.643 56.048 -0.298 0.000 1.256 51 H CB -0.252 29.153 29.762 -0.594 0.000 1.359 51 H HN 0.643 nan 8.280 nan 0.000 0.487 52 W N 0.338 121.683 121.300 0.074 0.000 2.418 52 W HA 0.007 4.665 4.660 -0.003 0.000 0.292 52 W C 1.403 177.967 176.519 0.076 0.000 1.213 52 W CA 0.619 58.003 57.345 0.065 0.000 1.283 52 W CB -0.638 28.885 29.460 0.105 0.000 1.119 52 W HN 0.355 nan 8.180 nan 0.000 0.542 53 N N 0.368 119.244 118.700 0.295 0.000 2.280 53 N HA 0.043 4.782 4.740 -0.003 0.000 0.192 53 N C 0.731 176.418 175.510 0.296 0.000 1.109 53 N CA 0.243 53.469 53.050 0.293 0.000 0.855 53 N CB 0.053 38.750 38.487 0.349 0.000 0.974 53 N HN 0.224 nan 8.380 nan 0.000 0.482 54 M N -0.040 119.641 119.600 0.135 0.000 2.247 54 M HA 0.445 4.923 4.480 -0.003 0.000 0.326 54 M C -0.304 176.149 176.300 0.256 0.000 1.134 54 M CA -0.053 55.404 55.300 0.261 0.000 1.136 54 M CB 1.156 33.866 32.600 0.183 0.000 1.454 54 M HN -0.225 nan 8.290 nan 0.000 0.467 55 R N 0.148 120.781 120.500 0.221 0.000 2.692 55 R HA 0.812 5.150 4.340 -0.003 0.000 0.269 55 R C -0.651 175.700 176.300 0.086 0.000 1.030 55 R CA -0.380 55.719 56.100 -0.000 0.000 0.882 55 R CB 2.091 32.346 30.300 -0.075 0.000 1.250 55 R HN 1.171 nan 8.270 nan 0.000 0.465 56 G N 0.313 109.128 108.800 0.025 0.000 2.352 56 G HA2 0.218 4.176 3.960 -0.003 0.000 0.324 56 G HA3 0.218 4.176 3.960 -0.003 0.000 0.324 56 G C -1.163 173.792 174.900 0.091 0.000 1.249 56 G CA -0.551 44.584 45.100 0.058 0.000 1.053 56 G HN 0.778 nan 8.290 nan 0.000 0.492 57 A N -0.279 122.583 122.820 0.071 0.000 2.540 57 A HA 0.525 4.844 4.320 -0.003 0.000 0.239 57 A C 1.328 178.959 177.584 0.079 0.000 1.061 57 A CA 1.615 53.689 52.037 0.062 0.000 0.758 57 A CB -0.485 18.539 19.000 0.039 0.000 0.991 57 A HN 2.291 nan 8.150 nan 0.000 0.502 58 N N 0.550 119.289 118.700 0.065 0.000 2.741 58 N HA -0.238 4.501 4.740 -0.003 0.000 0.250 58 N C 0.464 176.009 175.510 0.059 0.000 1.115 58 N CA 0.794 53.866 53.050 0.036 0.000 0.724 58 N CB -1.082 37.405 38.487 -0.000 0.000 1.090 58 N HN 0.795 nan 8.380 nan 0.000 0.558 59 F N 0.926 120.864 119.950 -0.020 0.000 2.010 59 F HA -0.213 4.313 4.527 -0.002 0.000 0.296 59 F C 2.221 178.013 175.800 -0.013 0.000 1.146 59 F CA 1.953 59.942 58.000 -0.019 0.000 1.181 59 F CB -0.510 38.466 39.000 -0.040 0.000 0.965 59 F HN 0.187 nan 8.300 nan 0.000 0.480 60 I N 1.341 121.696 120.570 -0.360 0.000 2.113 60 I HA -0.354 3.814 4.170 -0.003 0.000 0.242 60 I C 2.482 178.408 176.117 -0.318 0.000 1.057 60 I CA 1.877 62.906 61.300 -0.451 0.000 1.314 60 I CB -1.274 36.675 38.000 -0.086 0.000 1.022 60 I HN 0.359 nan 8.210 nan 0.000 0.408 61 A N -0.766 121.930 122.820 -0.206 0.000 1.883 61 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 61 A C 2.389 179.821 177.584 -0.252 0.000 1.186 61 A CA 2.352 54.269 52.037 -0.201 0.000 0.624 61 A CB -1.240 17.662 19.000 -0.163 0.000 0.822 61 A HN 0.345 nan 8.150 nan 0.000 0.444 62 V N -0.598 119.173 119.914 -0.239 0.000 2.379 62 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 62 V C 2.438 178.371 176.094 -0.268 0.000 1.044 62 V CA 2.334 64.494 62.300 -0.233 0.000 1.036 62 V CB -1.039 30.705 31.823 -0.132 0.000 0.664 62 V HN 0.869 nan 8.190 nan 0.000 0.453 63 H N 0.998 119.781 119.070 -0.478 0.000 2.319 63 H HA -0.213 4.341 4.556 -0.002 0.000 0.297 63 H C 2.218 177.409 175.328 -0.228 0.000 1.097 63 H CA 2.509 58.257 56.048 -0.500 0.000 1.285 63 H CB 0.014 29.124 29.762 -1.087 0.000 1.368 63 H HN 0.549 nan 8.280 nan 0.000 0.495 64 E N -0.241 119.769 120.200 -0.317 0.000 2.076 64 E HA -0.143 4.206 4.350 -0.003 0.000 0.190 64 E C 2.398 178.769 176.600 -0.382 0.000 0.979 64 E CA 0.846 57.068 56.400 -0.297 0.000 0.807 64 E CB -0.141 29.445 29.700 -0.190 0.000 0.761 64 E HN 0.538 nan 8.360 nan 0.000 0.454 65 M N 1.056 120.396 119.600 -0.433 0.000 2.144 65 M HA -0.216 4.263 4.480 -0.003 0.000 0.260 65 M C 1.965 177.707 176.300 -0.929 0.000 1.067 65 M CA 1.481 56.395 55.300 -0.643 0.000 1.095 65 M CB -0.029 32.196 32.600 -0.625 0.000 1.365 65 M HN 0.116 nan 8.290 nan 0.000 0.406 66 L N -0.303 120.521 121.223 -0.666 0.000 2.083 66 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 66 L C 1.926 178.504 176.870 -0.487 0.000 1.083 66 L CA 1.079 55.589 54.840 -0.551 0.000 0.752 66 L CB -1.028 40.861 42.059 -0.284 0.000 0.899 66 L HN 0.281 nan 8.230 nan 0.000 0.433 67 D N 0.238 120.333 120.400 -0.509 0.000 2.218 67 D HA -0.129 4.510 4.640 -0.003 0.000 0.204 67 D C 2.090 178.204 176.300 -0.310 0.000 0.976 67 D CA 1.349 55.082 54.000 -0.445 0.000 0.853 67 D CB -0.148 40.401 40.800 -0.418 0.000 0.939 67 D HN 0.355 nan 8.370 nan 0.000 0.481 68 G N 0.054 108.617 108.800 -0.394 0.000 2.404 68 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.215 68 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.215 68 G C 1.331 176.123 174.900 -0.180 0.000 1.174 68 G CA 0.214 45.131 45.100 -0.304 0.000 0.780 68 G HN 0.148 nan 8.290 nan 0.000 0.537 69 F N 0.939 120.673 119.950 -0.360 0.000 2.102 69 F HA 0.062 4.587 4.527 -0.003 0.000 0.298 69 F C 2.625 178.441 175.800 0.027 0.000 1.105 69 F CA 0.901 58.682 58.000 -0.365 0.000 1.239 69 F CB -0.966 37.841 39.000 -0.320 0.000 0.991 69 F HN 0.071 nan 8.300 nan 0.000 0.474 70 R N 0.163 120.743 120.500 0.134 0.000 2.096 70 R HA -0.178 4.160 4.340 -0.003 0.000 0.240 70 R C 2.071 178.427 176.300 0.093 0.000 1.139 70 R CA 2.240 58.386 56.100 0.075 0.000 0.952 70 R CB -0.621 29.630 30.300 -0.082 0.000 0.854 70 R HN 0.237 nan 8.270 nan 0.000 0.436 71 T N 0.665 115.250 114.554 0.052 0.000 2.652 71 T HA -0.156 4.192 4.350 -0.003 0.000 0.267 71 T C 1.836 176.607 174.700 0.119 0.000 1.039 71 T CA 1.603 63.736 62.100 0.055 0.000 1.153 71 T CB -0.381 68.497 68.868 0.017 0.000 0.863 71 T HN 0.497 nan 8.240 nan 0.000 0.428 72 A N 1.070 124.026 122.820 0.227 0.000 1.902 72 A HA -0.023 4.296 4.320 -0.003 0.000 0.217 72 A C 2.230 180.017 177.584 0.338 0.000 1.181 72 A CA 1.169 53.381 52.037 0.292 0.000 0.623 72 A CB -0.865 18.500 19.000 0.609 0.000 0.818 72 A HN 0.336 nan 8.150 nan 0.000 0.443 73 L N 0.004 121.479 121.223 0.419 0.000 1.990 73 L HA -0.191 4.148 4.340 -0.003 0.000 0.213 73 L C 2.402 179.458 176.870 0.309 0.000 1.072 73 L CA 1.864 56.956 54.840 0.420 0.000 0.755 73 L CB -0.593 41.645 42.059 0.298 0.000 0.889 73 L HN 0.452 nan 8.230 nan 0.000 0.432 74 I N -0.959 119.718 120.570 0.177 0.000 2.394 74 I HA -0.254 3.915 4.170 -0.003 0.000 0.251 74 I C 1.902 178.047 176.117 0.047 0.000 1.136 74 I CA 0.858 62.218 61.300 0.099 0.000 1.425 74 I CB -0.450 37.585 38.000 0.059 0.000 1.079 74 I HN 0.299 nan 8.210 nan 0.000 0.425 75 D N 0.020 120.428 120.400 0.014 0.000 2.097 75 D HA -0.163 4.476 4.640 -0.003 0.000 0.197 75 D C 2.130 178.364 176.300 -0.110 0.000 0.984 75 D CA 1.284 55.237 54.000 -0.078 0.000 0.826 75 D CB -0.365 40.342 40.800 -0.155 0.000 0.973 75 D HN 0.384 nan 8.370 nan 0.000 0.460 76 H N 0.805 119.869 119.070 -0.010 0.000 2.353 76 H HA -0.047 4.507 4.556 -0.003 0.000 0.300 76 H C 2.401 177.588 175.328 -0.235 0.000 1.090 76 H CA 0.465 56.442 56.048 -0.119 0.000 1.327 76 H CB -0.505 29.190 29.762 -0.111 0.000 1.383 76 H HN 0.145 nan 8.280 nan 0.000 0.508 77 L N 0.669 121.853 121.223 -0.066 0.000 1.990 77 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 77 L C 2.381 179.198 176.870 -0.088 0.000 1.072 77 L CA 2.011 56.774 54.840 -0.128 0.000 0.755 77 L CB -0.340 41.734 42.059 0.024 0.000 0.889 77 L HN 0.221 nan 8.230 nan 0.000 0.432 78 D N -1.241 119.132 120.400 -0.045 0.000 2.144 78 D HA -0.191 4.447 4.640 -0.003 0.000 0.199 78 D C 1.800 178.068 176.300 -0.052 0.000 0.984 78 D CA 1.860 55.836 54.000 -0.040 0.000 0.834 78 D CB 0.244 41.027 40.800 -0.028 0.000 0.955 78 D HN 0.432 nan 8.370 nan 0.000 0.465 79 T N 0.446 114.963 114.554 -0.061 0.000 2.821 79 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 79 T C 2.130 176.788 174.700 -0.070 0.000 1.046 79 T CA 0.983 63.049 62.100 -0.057 0.000 1.139 79 T CB -0.032 68.809 68.868 -0.045 0.000 0.871 79 T HN 0.214 nan 8.240 nan 0.000 0.454 80 M N 0.824 120.360 119.600 -0.107 0.000 2.123 80 M HA 0.056 4.534 4.480 -0.003 0.000 0.263 80 M C 2.907 179.154 176.300 -0.089 0.000 1.069 80 M CA 1.345 56.572 55.300 -0.122 0.000 1.133 80 M CB -0.489 31.985 32.600 -0.210 0.000 1.356 80 M HN 0.284 nan 8.290 nan 0.000 0.415 81 A N 0.724 123.495 122.820 -0.081 0.000 1.892 81 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 81 A C 1.910 179.468 177.584 -0.042 0.000 1.188 81 A CA 1.989 53.995 52.037 -0.053 0.000 0.631 81 A CB -0.827 18.149 19.000 -0.040 0.000 0.822 81 A HN 0.557 nan 8.150 nan 0.000 0.447 82 E N -1.293 118.882 120.200 -0.042 0.000 2.268 82 E HA -0.166 4.183 4.350 -0.003 0.000 0.195 82 E C 2.173 178.750 176.600 -0.038 0.000 0.995 82 E CA 0.834 57.213 56.400 -0.035 0.000 0.836 82 E CB -0.055 29.625 29.700 -0.033 0.000 0.763 82 E HN 0.447 nan 8.360 nan 0.000 0.491 83 R N 1.333 121.806 120.500 -0.045 0.000 2.090 83 R HA -0.024 4.314 4.340 -0.003 0.000 0.228 83 R C 1.890 178.166 176.300 -0.041 0.000 1.110 83 R CA 1.534 57.608 56.100 -0.044 0.000 0.973 83 R CB -0.638 29.632 30.300 -0.050 0.000 0.869 83 R HN 0.124 nan 8.270 nan 0.000 0.440 84 A N -0.107 122.688 122.820 -0.041 0.000 1.858 84 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 84 A C 2.290 179.856 177.584 -0.031 0.000 1.190 84 A CA 1.789 53.806 52.037 -0.035 0.000 0.617 84 A CB -0.882 18.099 19.000 -0.032 0.000 0.827 84 A HN 0.151 nan 8.150 nan 0.000 0.443 85 V N 0.076 119.972 119.914 -0.029 0.000 2.453 85 V HA -0.354 3.765 4.120 -0.003 0.000 0.252 85 V C 2.609 178.684 176.094 -0.033 0.000 1.068 85 V CA 2.330 64.615 62.300 -0.026 0.000 1.070 85 V CB -1.030 30.780 31.823 -0.023 0.000 0.664 85 V HN 0.637 nan 8.190 nan 0.000 0.461 86 Q N -0.501 119.277 119.800 -0.037 0.000 2.124 86 Q HA -0.076 4.262 4.340 -0.003 0.000 0.202 86 Q C 1.907 177.875 176.000 -0.053 0.000 0.977 86 Q CA 1.272 57.048 55.803 -0.045 0.000 0.850 86 Q CB -0.130 28.583 28.738 -0.042 0.000 0.901 86 Q HN 0.550 nan 8.270 nan 0.000 0.429 87 L N -0.835 120.360 121.223 -0.045 0.000 2.627 87 L HA 0.163 4.501 4.340 -0.003 0.000 0.232 87 L C 0.995 177.840 176.870 -0.042 0.000 1.150 87 L CA 0.389 55.201 54.840 -0.046 0.000 0.917 87 L CB -0.038 41.999 42.059 -0.037 0.000 1.104 87 L HN 0.457 nan 8.230 nan 0.000 0.445 88 G N -0.586 108.190 108.800 -0.041 0.000 2.195 88 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.246 88 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.246 88 G C 0.632 175.523 174.900 -0.015 0.000 0.984 88 G CA -0.159 44.923 45.100 -0.029 0.000 0.633 88 G HN 0.508 nan 8.290 nan 0.000 0.525 89 G N -1.101 107.689 108.800 -0.017 0.000 2.516 89 G HA2 0.577 4.535 3.960 -0.003 0.000 0.276 89 G HA3 0.577 4.535 3.960 -0.003 0.000 0.276 89 G C -0.384 174.510 174.900 -0.009 0.000 1.390 89 G CA 0.271 45.364 45.100 -0.011 0.000 1.050 89 G HN 1.059 nan 8.290 nan 0.000 0.519 90 V N 0.315 120.224 119.914 -0.007 0.000 2.482 90 V HA 0.572 4.691 4.120 -0.003 0.000 0.295 90 V C 0.466 176.556 176.094 -0.006 0.000 1.026 90 V CA -0.770 61.527 62.300 -0.005 0.000 0.856 90 V CB 1.108 32.931 31.823 0.000 0.000 1.001 90 V HN 1.075 nan 8.190 nan 0.000 0.424 91 A N 6.556 129.371 122.820 -0.009 0.000 2.492 91 A HA 0.626 4.944 4.320 -0.003 0.000 0.254 91 A C -0.373 177.210 177.584 -0.003 0.000 1.091 91 A CA 0.130 52.161 52.037 -0.010 0.000 0.768 91 A CB -0.057 18.934 19.000 -0.013 0.000 1.028 91 A HN 0.808 nan 8.150 nan 0.000 0.498 92 L N 3.178 124.400 121.223 -0.001 0.000 2.294 92 L HA 0.594 4.933 4.340 -0.003 0.000 0.283 92 L C 0.948 177.824 176.870 0.010 0.000 1.015 92 L CA -0.089 54.754 54.840 0.005 0.000 0.831 92 L CB 1.775 43.838 42.059 0.006 0.000 1.217 92 L HN 0.875 nan 8.230 nan 0.000 0.420 93 G N 0.648 109.455 108.800 0.013 0.000 4.765 93 G HA2 0.086 4.045 3.960 -0.003 0.000 0.276 93 G HA3 0.086 4.045 3.960 -0.003 0.000 0.276 93 G C 0.283 175.196 174.900 0.022 0.000 0.986 93 G CA -0.038 45.073 45.100 0.019 0.000 0.755 93 G HN 0.506 nan 8.290 nan 0.000 0.391 94 T N -2.950 111.616 114.554 0.020 0.000 2.868 94 T HA 0.301 4.649 4.350 -0.003 0.000 0.292 94 T C 1.521 176.236 174.700 0.026 0.000 1.028 94 T CA 0.638 62.752 62.100 0.022 0.000 1.059 94 T CB 1.818 70.698 68.868 0.019 0.000 0.991 94 T HN -0.062 nan 8.240 nan 0.000 0.531 95 T N 0.830 115.401 114.554 0.029 0.000 2.803 95 T HA -0.172 4.176 4.350 -0.003 0.000 0.269 95 T C 1.906 176.624 174.700 0.029 0.000 1.052 95 T CA 1.704 63.824 62.100 0.032 0.000 1.136 95 T CB -0.463 68.426 68.868 0.035 0.000 0.864 95 T HN 0.658 nan 8.240 nan 0.000 0.467 96 Q N 0.720 120.535 119.800 0.025 0.000 1.967 96 Q HA -0.040 4.298 4.340 -0.003 0.000 0.202 96 Q C 2.547 178.560 176.000 0.022 0.000 0.985 96 Q CA 1.370 57.186 55.803 0.023 0.000 0.839 96 Q CB -1.389 27.361 28.738 0.019 0.000 0.906 96 Q HN 0.488 nan 8.270 nan 0.000 0.423 97 V N 1.930 121.856 119.914 0.021 0.000 2.380 97 V HA -0.248 3.870 4.120 -0.003 0.000 0.251 97 V C 2.466 178.573 176.094 0.022 0.000 1.063 97 V CA 1.433 63.745 62.300 0.019 0.000 1.055 97 V CB -0.626 31.208 31.823 0.018 0.000 0.657 97 V HN 0.251 nan 8.190 nan 0.000 0.455 98 I N -0.264 120.322 120.570 0.026 0.000 2.163 98 I HA -0.104 4.064 4.170 -0.003 0.000 0.240 98 I C 1.387 177.521 176.117 0.028 0.000 1.081 98 I CA 0.891 62.208 61.300 0.029 0.000 1.353 98 I CB -1.241 36.779 38.000 0.033 0.000 1.054 98 I HN 0.430 nan 8.210 nan 0.000 0.407 99 N N 1.652 120.370 118.700 0.030 0.000 2.454 99 N HA -0.107 4.631 4.740 -0.003 0.000 0.260 99 N C 0.753 176.278 175.510 0.026 0.000 1.218 99 N CA 1.007 54.075 53.050 0.030 0.000 0.904 99 N CB 0.817 39.323 38.487 0.032 0.000 1.065 99 N HN 0.168 nan 8.380 nan 0.000 0.462 100 S N 2.111 117.826 115.700 0.026 0.000 2.156 100 S HA -0.217 4.251 4.470 -0.003 0.000 0.234 100 S C 0.450 175.061 174.600 0.019 0.000 1.141 100 S CA 1.534 59.747 58.200 0.022 0.000 1.592 100 S CB -0.762 62.450 63.200 0.020 0.000 2.054 100 S HN 0.820 nan 8.310 nan 0.000 0.586 101 K N 1.634 122.045 120.400 0.020 0.000 2.811 101 K HA 0.301 4.619 4.320 -0.003 0.000 0.217 101 K C -0.028 176.583 176.600 0.019 0.000 1.115 101 K CA 0.252 56.549 56.287 0.018 0.000 1.179 101 K CB 1.124 33.634 32.500 0.017 0.000 0.994 101 K HN 0.351 nan 8.250 nan 0.000 0.464 102 T N -0.201 114.365 114.554 0.019 0.000 2.863 102 T HA 0.357 4.706 4.350 -0.003 0.000 0.285 102 T C -2.228 172.481 174.700 0.014 0.000 1.009 102 T CA -2.005 60.106 62.100 0.018 0.000 0.989 102 T CB 1.321 70.203 68.868 0.022 0.000 1.004 102 T HN -0.017 nan 8.240 nan 0.000 0.455 103 P HA 0.309 nan 4.420 nan 0.000 0.261 103 P C -0.342 176.961 177.300 0.004 0.000 1.352 103 P CA -0.127 62.976 63.100 0.005 0.000 0.891 103 P CB 0.158 31.858 31.700 -0.001 0.000 1.383 104 L N 0.675 121.904 121.223 0.009 0.000 2.272 104 L HA 0.347 4.685 4.340 -0.003 0.000 0.289 104 L C 0.592 177.485 176.870 0.038 0.000 1.032 104 L CA -0.913 53.939 54.840 0.019 0.000 0.810 104 L CB 1.573 43.640 42.059 0.014 0.000 1.205 104 L HN -0.233 nan 8.230 nan 0.000 0.422 105 K N 2.262 122.685 120.400 0.039 0.000 2.436 105 K HA 0.032 4.350 4.320 -0.003 0.000 0.282 105 K C 0.496 177.134 176.600 0.064 0.000 1.044 105 K CA -0.019 56.292 56.287 0.039 0.000 1.028 105 K CB 0.629 33.142 32.500 0.022 0.000 0.919 105 K HN 0.552 nan 8.250 nan 0.000 0.474 106 S N 3.190 118.928 115.700 0.063 0.000 2.711 106 S HA -0.205 4.264 4.470 -0.003 0.000 0.320 106 S C -0.463 174.208 174.600 0.117 0.000 1.240 106 S CA -0.040 58.216 58.200 0.093 0.000 1.034 106 S CB 0.056 63.297 63.200 0.068 0.000 0.741 106 S HN 0.380 nan 8.310 nan 0.000 0.496 107 Y N 6.819 127.145 120.300 0.043 0.000 2.335 107 Y HA 0.355 4.903 4.550 -0.003 0.000 0.331 107 Y C -1.628 174.300 175.900 0.045 0.000 1.094 107 Y CA -2.003 56.129 58.100 0.053 0.000 1.253 107 Y CB 0.681 39.188 38.460 0.078 0.000 1.203 107 Y HN 0.535 nan 8.280 nan 0.000 0.508 108 P HA -0.048 nan 4.420 nan 0.000 0.262 108 P C -0.191 177.105 177.300 -0.006 0.000 1.199 108 P CA 0.560 63.557 63.100 -0.171 0.000 0.763 108 P CB 0.639 32.153 31.700 -0.311 0.000 0.790 109 L N 2.432 123.688 121.223 0.056 0.000 2.672 109 L HA 0.087 4.425 4.340 -0.003 0.000 0.236 109 L C 1.184 178.069 176.870 0.026 0.000 1.186 109 L CA 0.329 55.234 54.840 0.108 0.000 0.977 109 L CB -0.600 41.527 42.059 0.113 0.000 1.203 109 L HN 0.416 nan 8.230 nan 0.000 0.448 110 D N 0.140 120.498 120.400 -0.069 0.000 2.486 110 D HA 0.053 4.691 4.640 -0.003 0.000 0.243 110 D C 0.752 176.862 176.300 -0.317 0.000 1.146 110 D CA -0.209 53.712 54.000 -0.132 0.000 0.821 110 D CB 0.171 40.944 40.800 -0.044 0.000 1.201 110 D HN 0.352 nan 8.370 nan 0.000 0.525 111 I N -1.173 119.188 120.570 -0.349 0.000 2.779 111 I HA 0.243 4.411 4.170 -0.003 0.000 0.285 111 I C 0.606 176.396 176.117 -0.545 0.000 1.134 111 I CA -0.149 60.905 61.300 -0.410 0.000 1.398 111 I CB 0.785 38.480 38.000 -0.509 0.000 1.404 111 I HN -0.184 nan 8.210 nan 0.000 0.587 112 H N 1.977 121.027 119.070 -0.032 0.000 2.916 112 H HA 0.155 4.710 4.556 -0.002 0.000 0.229 112 H C 0.197 175.639 175.328 0.190 0.000 0.917 112 H CA -0.175 55.963 56.048 0.150 0.000 1.048 112 H CB 0.000 29.819 29.762 0.095 0.000 1.417 112 H HN 0.712 nan 8.280 nan 0.000 0.445 113 N N 1.379 120.196 118.700 0.195 0.000 2.395 113 N HA -0.067 4.672 4.740 -0.003 0.000 0.246 113 N C 1.429 177.075 175.510 0.227 0.000 1.246 113 N CA 0.277 53.425 53.050 0.164 0.000 0.879 113 N CB 1.121 39.659 38.487 0.085 0.000 1.098 113 N HN -0.176 nan 8.380 nan 0.000 0.444 114 V N 2.012 122.054 119.914 0.213 0.000 2.261 114 V HA -0.254 3.865 4.120 -0.003 0.000 0.246 114 V C 2.198 178.394 176.094 0.171 0.000 1.047 114 V CA 1.614 64.047 62.300 0.222 0.000 1.015 114 V CB -0.702 31.220 31.823 0.165 0.000 0.642 114 V HN 0.716 nan 8.190 nan 0.000 0.446 115 Q N -0.311 119.554 119.800 0.108 0.000 2.181 115 Q HA -0.230 4.109 4.340 -0.003 0.000 0.205 115 Q C 1.991 178.028 176.000 0.063 0.000 0.980 115 Q CA 1.691 57.538 55.803 0.074 0.000 0.862 115 Q CB -0.590 28.177 28.738 0.048 0.000 0.905 115 Q HN 0.656 nan 8.270 nan 0.000 0.429 116 D N -0.230 120.196 120.400 0.043 0.000 2.078 116 D HA -0.136 4.503 4.640 -0.003 0.000 0.193 116 D C 1.915 178.202 176.300 -0.022 0.000 0.990 116 D CA 1.016 54.994 54.000 -0.038 0.000 0.827 116 D CB -0.358 40.365 40.800 -0.128 0.000 0.975 116 D HN 0.356 nan 8.370 nan 0.000 0.451 117 H N -0.034 119.092 119.070 0.093 0.000 2.352 117 H HA -0.100 4.455 4.556 -0.003 0.000 0.299 117 H C 2.243 177.667 175.328 0.161 0.000 1.097 117 H CA 0.642 56.801 56.048 0.186 0.000 1.311 117 H CB -0.352 29.543 29.762 0.222 0.000 1.377 117 H HN 0.074 nan 8.280 nan 0.000 0.504 118 L N 1.378 122.737 121.223 0.227 0.000 1.990 118 L HA -0.214 4.124 4.340 -0.003 0.000 0.213 118 L C 2.390 179.324 176.870 0.106 0.000 1.072 118 L CA 1.759 56.679 54.840 0.132 0.000 0.755 118 L CB -0.527 41.584 42.059 0.087 0.000 0.889 118 L HN 0.148 nan 8.230 nan 0.000 0.432 119 K N -1.125 119.325 120.400 0.082 0.000 2.026 119 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 119 K C 1.967 178.608 176.600 0.068 0.000 1.048 119 K CA 1.164 57.485 56.287 0.056 0.000 0.929 119 K CB -0.160 32.355 32.500 0.025 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.439 120 E N 1.081 121.320 120.200 0.065 0.000 2.077 120 E HA -0.165 4.184 4.350 -0.003 0.000 0.193 120 E C 2.146 178.888 176.600 0.237 0.000 0.989 120 E CA 1.055 57.491 56.400 0.060 0.000 0.800 120 E CB -0.223 29.390 29.700 -0.144 0.000 0.746 120 E HN 0.294 nan 8.360 nan 0.000 0.452 121 L N 0.477 121.889 121.223 0.315 0.000 2.005 121 L HA -0.155 4.184 4.340 -0.003 0.000 0.207 121 L C 2.597 179.607 176.870 0.234 0.000 1.072 121 L CA 1.167 56.197 54.840 0.317 0.000 0.744 121 L CB -0.612 41.554 42.059 0.179 0.000 0.895 121 L HN 0.063 nan 8.230 nan 0.000 0.433 122 A N 0.002 122.895 122.820 0.121 0.000 1.958 122 A HA -0.294 4.024 4.320 -0.003 0.000 0.221 122 A C 1.888 179.549 177.584 0.127 0.000 1.178 122 A CA 2.367 54.460 52.037 0.094 0.000 0.642 122 A CB -0.635 18.405 19.000 0.066 0.000 0.816 122 A HN 0.414 nan 8.150 nan 0.000 0.453 123 D N -0.683 119.789 120.400 0.118 0.000 2.077 123 D HA -0.109 4.530 4.640 -0.003 0.000 0.196 123 D C 2.246 178.608 176.300 0.102 0.000 0.986 123 D CA 1.109 55.164 54.000 0.091 0.000 0.829 123 D CB -0.352 40.486 40.800 0.065 0.000 0.983 123 D HN 0.260 nan 8.370 nan 0.000 0.453 124 R N 0.119 120.705 120.500 0.145 0.000 2.091 124 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 124 R C 2.393 178.718 176.300 0.042 0.000 1.136 124 R CA 0.849 57.011 56.100 0.102 0.000 0.959 124 R CB -1.242 29.151 30.300 0.156 0.000 0.856 124 R HN 0.378 nan 8.270 nan 0.000 0.437 125 Y N 1.094 121.378 120.300 -0.026 0.000 2.200 125 Y HA -0.124 4.424 4.550 -0.003 0.000 0.290 125 Y C 2.595 178.445 175.900 -0.084 0.000 1.137 125 Y CA 1.297 59.349 58.100 -0.080 0.000 1.163 125 Y CB -0.641 37.776 38.460 -0.071 0.000 0.988 125 Y HN 0.127 nan 8.280 nan 0.000 0.518 126 A N 0.144 123.030 122.820 0.110 0.000 1.908 126 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 126 A C 2.276 179.856 177.584 -0.007 0.000 1.181 126 A CA 1.875 53.938 52.037 0.044 0.000 0.627 126 A CB -1.075 17.955 19.000 0.050 0.000 0.818 126 A HN 0.476 nan 8.150 nan 0.000 0.445 127 I N -0.447 120.115 120.570 -0.015 0.000 2.099 127 I HA -0.250 3.918 4.170 -0.003 0.000 0.239 127 I C 2.399 178.470 176.117 -0.078 0.000 1.066 127 I CA 1.603 62.881 61.300 -0.037 0.000 1.324 127 I CB -0.521 37.461 38.000 -0.030 0.000 1.037 127 I HN 0.178 nan 8.210 nan 0.000 0.401 128 V N 1.121 120.948 119.914 -0.146 0.000 2.332 128 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 128 V C 2.694 178.670 176.094 -0.198 0.000 1.055 128 V CA 2.009 64.171 62.300 -0.229 0.000 1.038 128 V CB -1.244 30.302 31.823 -0.462 0.000 0.651 128 V HN 0.518 nan 8.190 nan 0.000 0.450 129 A N 0.630 123.345 122.820 -0.175 0.000 1.851 129 A HA -0.301 4.017 4.320 -0.003 0.000 0.216 129 A C 2.079 179.616 177.584 -0.078 0.000 1.195 129 A CA 2.452 54.412 52.037 -0.128 0.000 0.622 129 A CB -0.995 17.958 19.000 -0.079 0.000 0.831 129 A HN 0.688 nan 8.150 nan 0.000 0.444 130 N N -0.516 118.151 118.700 -0.055 0.000 2.149 130 N HA -0.198 4.540 4.740 -0.003 0.000 0.188 130 N C 1.598 177.088 175.510 -0.034 0.000 1.019 130 N CA 1.208 54.236 53.050 -0.037 0.000 0.857 130 N CB -0.194 38.278 38.487 -0.025 0.000 0.997 130 N HN 0.602 nan 8.380 nan 0.000 0.426 131 D N 1.010 121.388 120.400 -0.036 0.000 2.077 131 D HA -0.108 4.530 4.640 -0.003 0.000 0.196 131 D C 1.938 178.232 176.300 -0.010 0.000 0.986 131 D CA 0.631 54.618 54.000 -0.021 0.000 0.829 131 D CB -0.466 40.322 40.800 -0.020 0.000 0.983 131 D HN -0.034 nan 8.370 nan 0.000 0.453 132 V N 0.639 120.552 119.914 -0.002 0.000 2.469 132 V HA -0.199 3.920 4.120 -0.003 0.000 0.251 132 V C 2.631 178.719 176.094 -0.010 0.000 1.064 132 V CA 2.281 64.597 62.300 0.027 0.000 1.066 132 V CB -0.481 31.401 31.823 0.100 0.000 0.667 132 V HN 0.193 nan 8.190 nan 0.000 0.461 133 R N -0.298 120.184 120.500 -0.030 0.000 2.092 133 R HA -0.119 4.220 4.340 -0.003 0.000 0.231 133 R C 2.322 178.604 176.300 -0.030 0.000 1.119 133 R CA 1.628 57.705 56.100 -0.039 0.000 0.970 133 R CB -0.158 30.114 30.300 -0.046 0.000 0.864 133 R HN 0.479 nan 8.270 nan 0.000 0.440 134 K N -0.418 119.968 120.400 -0.024 0.000 2.228 134 K HA 0.045 4.364 4.320 -0.003 0.000 0.202 134 K C 1.893 178.483 176.600 -0.018 0.000 1.051 134 K CA 0.848 57.123 56.287 -0.020 0.000 0.960 134 K CB 0.125 32.615 32.500 -0.017 0.000 0.743 134 K HN 0.177 nan 8.250 nan 0.000 0.458 135 A N 1.551 124.362 122.820 -0.015 0.000 2.070 135 A HA -0.110 4.209 4.320 -0.003 0.000 0.220 135 A C 1.972 179.543 177.584 -0.021 0.000 1.159 135 A CA 0.978 53.006 52.037 -0.014 0.000 0.656 135 A CB -0.583 18.413 19.000 -0.007 0.000 0.800 135 A HN 0.154 nan 8.150 nan 0.000 0.453 136 I N -0.397 120.158 120.570 -0.025 0.000 2.113 136 I HA -0.220 3.948 4.170 -0.003 0.000 0.238 136 I C 2.645 178.747 176.117 -0.025 0.000 1.070 136 I CA 1.458 62.740 61.300 -0.029 0.000 1.332 136 I CB -0.715 37.265 38.000 -0.033 0.000 1.044 136 I HN 0.388 nan 8.210 nan 0.000 0.402 137 G N -0.343 108.444 108.800 -0.023 0.000 2.598 137 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.215 137 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.215 137 G C 1.466 176.355 174.900 -0.018 0.000 1.131 137 G CA 0.250 45.338 45.100 -0.020 0.000 0.785 137 G HN 0.467 nan 8.290 nan 0.000 0.539 138 E N 0.130 120.319 120.200 -0.017 0.000 2.478 138 E HA 0.334 4.682 4.350 -0.003 0.000 0.194 138 E C 1.055 177.645 176.600 -0.016 0.000 1.045 138 E CA -0.170 56.221 56.400 -0.015 0.000 0.868 138 E CB 0.080 29.772 29.700 -0.014 0.000 0.885 138 E HN 0.289 nan 8.360 nan 0.000 0.505 139 A N 1.148 123.956 122.820 -0.019 0.000 2.276 139 A HA 0.230 4.548 4.320 -0.003 0.000 0.300 139 A C 0.513 178.086 177.584 -0.019 0.000 1.235 139 A CA -0.545 51.480 52.037 -0.021 0.000 0.867 139 A CB 0.735 19.720 19.000 -0.026 0.000 1.137 139 A HN 0.128 nan 8.150 nan 0.000 0.527 140 K N 1.424 121.813 120.400 -0.018 0.000 2.007 140 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 140 K C 0.206 176.796 176.600 -0.018 0.000 1.047 140 K CA 0.982 57.260 56.287 -0.016 0.000 0.937 140 K CB -0.112 32.380 32.500 -0.015 0.000 0.718 140 K HN 0.760 nan 8.250 nan 0.000 0.438 141 D N 1.830 122.218 120.400 -0.020 0.000 2.412 141 D HA -0.065 4.573 4.640 -0.003 0.000 0.257 141 D C 0.444 176.730 176.300 -0.022 0.000 1.217 141 D CA 0.242 54.229 54.000 -0.022 0.000 0.897 141 D CB 0.495 41.280 40.800 -0.025 0.000 1.132 141 D HN 0.056 nan 8.370 nan 0.000 0.493 142 D N 3.381 123.768 120.400 -0.020 0.000 2.106 142 D HA -0.192 4.446 4.640 -0.003 0.000 0.191 142 D C 1.052 177.339 176.300 -0.022 0.000 0.997 142 D CA 1.149 55.137 54.000 -0.020 0.000 0.834 142 D CB 0.138 40.927 40.800 -0.018 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.201 120.588 120.400 -0.023 0.000 2.092 143 D HA -0.112 4.526 4.640 -0.003 0.000 0.193 143 D C 2.095 178.378 176.300 -0.028 0.000 0.994 143 D CA 1.320 55.305 54.000 -0.024 0.000 0.828 143 D CB -0.694 40.091 40.800 -0.025 0.000 0.963 143 D HN 0.145 nan 8.370 nan 0.000 0.450 144 T N 0.472 115.007 114.554 -0.031 0.000 2.803 144 T HA -0.109 4.239 4.350 -0.003 0.000 0.269 144 T C 1.919 176.596 174.700 -0.039 0.000 1.052 144 T CA 1.361 63.439 62.100 -0.038 0.000 1.136 144 T CB -0.241 68.605 68.868 -0.037 0.000 0.864 144 T HN 0.212 nan 8.240 nan 0.000 0.467 145 A N 1.419 124.220 122.820 -0.033 0.000 1.930 145 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 145 A C 2.076 179.640 177.584 -0.034 0.000 1.175 145 A CA 1.868 53.885 52.037 -0.033 0.000 0.627 145 A CB -0.740 18.244 19.000 -0.027 0.000 0.815 145 A HN 0.497 nan 8.150 nan 0.000 0.443 146 D N 0.035 120.418 120.400 -0.028 0.000 2.092 146 D HA -0.153 4.485 4.640 -0.003 0.000 0.193 146 D C 1.760 178.045 176.300 -0.025 0.000 0.994 146 D CA 1.645 55.631 54.000 -0.024 0.000 0.828 146 D CB -0.228 40.561 40.800 -0.018 0.000 0.963 146 D HN 0.454 nan 8.370 nan 0.000 0.450 147 I N 0.135 120.689 120.570 -0.027 0.000 2.151 147 I HA -0.300 3.869 4.170 -0.003 0.000 0.243 147 I C 2.409 178.494 176.117 -0.053 0.000 1.080 147 I CA 0.919 62.203 61.300 -0.025 0.000 1.339 147 I CB -0.363 37.613 38.000 -0.040 0.000 1.039 147 I HN 0.172 nan 8.210 nan 0.000 0.409 148 L N -0.074 121.106 121.223 -0.071 0.000 2.131 148 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 148 L C 2.604 179.421 176.870 -0.088 0.000 1.092 148 L CA 1.457 56.244 54.840 -0.089 0.000 0.759 148 L CB -0.973 41.047 42.059 -0.065 0.000 0.903 148 L HN 0.292 nan 8.230 nan 0.000 0.435 149 T N -0.085 114.430 114.554 -0.065 0.000 2.777 149 T HA -0.146 4.203 4.350 -0.003 0.000 0.266 149 T C 2.086 176.739 174.700 -0.078 0.000 1.040 149 T CA 1.247 63.309 62.100 -0.063 0.000 1.141 149 T CB -0.252 68.591 68.868 -0.043 0.000 0.868 149 T HN 0.441 nan 8.240 nan 0.000 0.444 150 A N 1.705 124.493 122.820 -0.054 0.000 1.865 150 A HA 0.075 4.393 4.320 -0.003 0.000 0.217 150 A C 2.675 180.154 177.584 -0.176 0.000 1.191 150 A CA 2.023 54.053 52.037 -0.011 0.000 0.623 150 A CB -1.246 17.816 19.000 0.105 0.000 0.826 150 A HN 0.516 nan 8.150 nan 0.000 0.444 151 A N -0.920 121.653 122.820 -0.413 0.000 1.902 151 A HA -0.098 4.221 4.320 -0.003 0.000 0.217 151 A C 2.494 179.835 177.584 -0.406 0.000 1.181 151 A CA 2.248 53.753 52.037 -0.887 0.000 0.623 151 A CB -1.013 17.647 19.000 -0.567 0.000 0.818 151 A HN 0.624 nan 8.150 nan 0.000 0.443 152 S N -0.589 114.982 115.700 -0.215 0.000 2.353 152 S HA -0.253 4.216 4.470 -0.003 0.000 0.222 152 S C 2.196 176.681 174.600 -0.192 0.000 1.035 152 S CA 1.827 59.934 58.200 -0.155 0.000 1.025 152 S CB -0.379 62.760 63.200 -0.101 0.000 0.902 152 S HN 0.569 nan 8.310 nan 0.000 0.440 153 R N 0.705 121.104 120.500 -0.168 0.000 2.119 153 R HA -0.132 4.206 4.340 -0.003 0.000 0.246 153 R C 1.880 178.050 176.300 -0.218 0.000 1.146 153 R CA 2.184 58.195 56.100 -0.147 0.000 0.962 153 R CB -0.482 29.764 30.300 -0.090 0.000 0.863 153 R HN 0.414 nan 8.270 nan 0.000 0.442 154 D N -0.358 119.850 120.400 -0.321 0.000 2.123 154 D HA -0.092 4.547 4.640 -0.003 0.000 0.200 154 D C 1.874 177.577 176.300 -0.996 0.000 0.976 154 D CA 0.964 54.600 54.000 -0.606 0.000 0.831 154 D CB -0.044 40.453 40.800 -0.505 0.000 0.974 154 D HN 0.221 nan 8.370 nan 0.000 0.469 155 L N 0.676 121.506 121.223 -0.655 0.000 2.046 155 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 155 L C 1.878 178.604 176.870 -0.241 0.000 1.077 155 L CA 1.069 55.633 54.840 -0.462 0.000 0.747 155 L CB -0.180 41.687 42.059 -0.320 0.000 0.896 155 L HN -0.070 nan 8.230 nan 0.000 0.432 156 D N -0.307 119.978 120.400 -0.193 0.000 2.178 156 D HA -0.196 4.442 4.640 -0.003 0.000 0.201 156 D C 2.081 178.364 176.300 -0.030 0.000 0.980 156 D CA 0.993 54.941 54.000 -0.088 0.000 0.842 156 D CB -0.011 40.733 40.800 -0.093 0.000 0.948 156 D HN 0.220 nan 8.370 nan 0.000 0.472 157 K N -0.088 120.254 120.400 -0.097 0.000 2.057 157 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 157 K C 2.135 178.713 176.600 -0.037 0.000 1.050 157 K CA 0.777 57.057 56.287 -0.012 0.000 0.935 157 K CB -0.189 32.269 32.500 -0.071 0.000 0.715 157 K HN 0.167 nan 8.250 nan 0.000 0.439 158 F N 0.701 120.454 119.950 -0.329 0.000 2.113 158 F HA -0.216 4.310 4.527 -0.002 0.000 0.297 158 F C 2.350 177.899 175.800 -0.418 0.000 1.103 158 F CA -0.084 57.544 58.000 -0.620 0.000 1.248 158 F CB -0.225 38.212 39.000 -0.937 0.000 0.999 158 F HN 0.099 nan 8.300 nan 0.000 0.475 159 L N 0.521 121.751 121.223 0.012 0.000 2.013 159 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 159 L C 2.193 179.138 176.870 0.125 0.000 1.073 159 L CA 1.914 56.780 54.840 0.043 0.000 0.753 159 L CB -1.169 40.942 42.059 0.087 0.000 0.890 159 L HN 0.360 nan 8.230 nan 0.000 0.432 160 W N -0.050 121.239 121.300 -0.017 0.000 2.338 160 W HA -0.252 4.407 4.660 -0.002 0.000 0.304 160 W C 2.252 178.897 176.519 0.209 0.000 1.212 160 W CA 1.847 59.221 57.345 0.048 0.000 1.264 160 W CB -0.893 28.561 29.460 -0.010 0.000 1.142 160 W HN 0.220 nan 8.180 nan 0.000 0.512 161 F N 0.231 120.049 119.950 -0.220 0.000 2.102 161 F HA -0.248 4.277 4.527 -0.002 0.000 0.298 161 F C 2.383 178.082 175.800 -0.169 0.000 1.105 161 F CA 1.353 59.142 58.000 -0.351 0.000 1.239 161 F CB -0.567 38.412 39.000 -0.035 0.000 0.991 161 F HN -0.189 nan 8.300 nan 0.000 0.474 162 I N 0.318 120.959 120.570 0.117 0.000 2.127 162 I HA -0.317 3.851 4.170 -0.003 0.000 0.241 162 I C 2.213 178.345 176.117 0.025 0.000 1.075 162 I CA 1.587 62.904 61.300 0.029 0.000 1.334 162 I CB -0.670 37.272 38.000 -0.097 0.000 1.040 162 I HN 0.173 nan 8.210 nan 0.000 0.405 163 E N 0.661 120.892 120.200 0.051 0.000 2.085 163 E HA -0.190 4.159 4.350 -0.003 0.000 0.194 163 E C 2.249 178.886 176.600 0.061 0.000 0.994 163 E CA 1.602 58.047 56.400 0.073 0.000 0.801 163 E CB -0.114 29.662 29.700 0.126 0.000 0.743 163 E HN 0.370 nan 8.360 nan 0.000 0.453 164 S N 0.781 116.499 115.700 0.030 0.000 2.507 164 S HA -0.076 4.392 4.470 -0.003 0.000 0.235 164 S C 1.233 175.814 174.600 -0.032 0.000 0.988 164 S CA 0.767 58.966 58.200 -0.002 0.000 0.944 164 S CB -0.147 62.977 63.200 -0.126 0.000 0.762 164 S HN 0.257 nan 8.310 nan 0.000 0.526 165 N N 0.236 118.913 118.700 -0.038 0.000 2.299 165 N HA 0.270 5.008 4.740 -0.003 0.000 0.187 165 N C -0.214 175.294 175.510 -0.004 0.000 1.099 165 N CA 0.068 53.093 53.050 -0.041 0.000 0.867 165 N CB 0.270 38.718 38.487 -0.064 0.000 0.974 165 N HN 0.326 nan 8.380 nan 0.000 0.477 166 I N 1.905 122.484 120.570 0.015 0.000 2.452 166 I HA 0.003 4.172 4.170 -0.003 0.000 0.287 166 I C 0.683 176.816 176.117 0.026 0.000 1.079 166 I CA -0.147 61.169 61.300 0.027 0.000 1.387 166 I CB 0.531 38.554 38.000 0.037 0.000 1.404 166 I HN 0.157 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.214 120.200 0.023 0.000 2.725 167 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 167 E CA 0.000 56.413 56.400 0.021 0.000 0.976 167 E CB 0.000 29.712 29.700 0.019 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440