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_H 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 68.875 68.868 0.012 0.000 0.612 13 N N 3.996 122.702 118.700 0.010 0.000 2.955 13 N HA 0.502 5.241 4.740 -0.003 0.000 0.242 13 N C -0.751 174.767 175.510 0.013 0.000 1.123 13 N CA -0.316 52.741 53.050 0.012 0.000 0.949 13 N CB 0.290 38.783 38.487 0.009 0.000 1.214 13 N HN 0.700 nan 8.380 nan 0.000 0.504 14 L N 0.918 122.152 121.223 0.019 0.000 2.303 14 L HA 0.600 4.938 4.340 -0.003 0.000 0.256 14 L C -0.633 176.257 176.870 0.034 0.000 1.034 14 L CA -1.097 53.754 54.840 0.019 0.000 0.832 14 L CB 1.265 43.332 42.059 0.013 0.000 1.403 14 L HN 0.021 nan 8.230 nan 0.000 0.419 15 L N 0.142 121.382 121.223 0.029 0.000 2.360 15 L HA 0.377 4.716 4.340 -0.003 0.000 0.271 15 L C -0.473 176.440 176.870 0.072 0.000 1.057 15 L CA -0.049 54.823 54.840 0.052 0.000 0.803 15 L CB 0.578 42.656 42.059 0.032 0.000 1.207 15 L HN 0.313 nan 8.230 nan 0.000 0.445 16 Y N 0.714 121.012 120.300 -0.004 0.000 2.425 16 Y HA 0.423 4.973 4.550 -0.001 0.000 0.331 16 Y C 0.181 176.079 175.900 -0.004 0.000 1.157 16 Y CA 0.519 58.617 58.100 -0.004 0.000 1.372 16 Y CB 0.892 39.350 38.460 -0.003 0.000 1.253 16 Y HN 0.630 nan 8.280 nan 0.000 0.536 17 T N 5.896 119.844 114.554 -1.011 0.000 3.047 17 T HA 0.273 4.622 4.350 -0.003 0.000 0.340 17 T C 0.062 174.276 174.700 -0.809 0.000 1.421 17 T CA -0.841 60.789 62.100 -0.784 0.000 1.090 17 T CB 1.034 69.707 68.868 -0.324 0.000 1.292 17 T HN 0.837 nan 8.240 nan 0.000 0.480 18 R N 2.069 122.242 120.500 -0.546 0.000 2.357 18 R HA 0.055 4.394 4.340 -0.003 0.000 0.202 18 R C 0.848 177.049 176.300 -0.166 0.000 1.047 18 R CA -0.023 55.917 56.100 -0.266 0.000 1.034 18 R CB -0.134 30.098 30.300 -0.113 0.000 0.875 18 R HN 0.392 nan 8.270 nan 0.000 0.473 19 N N 1.971 120.559 118.700 -0.187 0.000 2.429 19 N HA -0.104 4.634 4.740 -0.003 0.000 0.271 19 N C 0.378 175.839 175.510 -0.083 0.000 1.272 19 N CA 0.401 53.383 53.050 -0.113 0.000 0.921 19 N CB 0.785 39.207 38.487 -0.108 0.000 1.128 19 N HN 0.033 nan 8.380 nan 0.000 0.481 20 D N 2.948 123.316 120.400 -0.053 0.000 2.230 20 D HA -0.196 4.443 4.640 -0.003 0.000 0.189 20 D C 0.215 176.499 176.300 -0.028 0.000 1.006 20 D CA 1.082 55.063 54.000 -0.032 0.000 0.853 20 D CB -0.157 40.629 40.800 -0.024 0.000 0.959 20 D HN 0.380 nan 8.370 nan 0.000 0.449 21 V N 1.098 120.995 119.914 -0.030 0.000 3.035 21 V HA -0.209 3.910 4.120 -0.003 0.000 0.279 21 V C 0.846 176.929 176.094 -0.019 0.000 1.460 21 V CA 0.776 63.061 62.300 -0.025 0.000 1.463 21 V CB -0.660 31.145 31.823 -0.030 0.000 0.834 21 V HN 0.443 nan 8.190 nan 0.000 0.478 22 S N 2.557 118.249 115.700 -0.012 0.000 2.560 22 S HA 0.069 4.537 4.470 -0.003 0.000 0.284 22 S C 0.642 175.238 174.600 -0.006 0.000 1.327 22 S CA -0.131 58.065 58.200 -0.006 0.000 1.055 22 S CB 0.738 63.935 63.200 -0.005 0.000 0.868 22 S HN 0.737 nan 8.310 nan 0.000 0.506 23 D N 1.684 122.084 120.400 -0.000 0.000 2.309 23 D HA -0.063 4.576 4.640 -0.003 0.000 0.212 23 D C 1.900 178.199 176.300 -0.001 0.000 0.968 23 D CA 1.313 55.314 54.000 0.001 0.000 0.882 23 D CB -0.187 40.619 40.800 0.010 0.000 0.918 23 D HN 0.566 nan 8.370 nan 0.000 0.503 24 S N 0.320 116.019 115.700 -0.002 0.000 2.335 24 S HA -0.183 4.286 4.470 -0.003 0.000 0.216 24 S C 1.737 176.333 174.600 -0.006 0.000 1.032 24 S CA 1.125 59.323 58.200 -0.003 0.000 1.000 24 S CB -0.100 63.098 63.200 -0.003 0.000 0.928 24 S HN 0.229 nan 8.310 nan 0.000 0.434 25 E N 0.653 120.847 120.200 -0.009 0.000 2.208 25 E HA -0.063 4.285 4.350 -0.003 0.000 0.193 25 E C 2.256 178.847 176.600 -0.014 0.000 0.988 25 E CA 0.653 57.046 56.400 -0.012 0.000 0.828 25 E CB -0.036 29.656 29.700 -0.014 0.000 0.763 25 E HN 0.493 nan 8.360 nan 0.000 0.478 26 K N 1.384 121.775 120.400 -0.014 0.000 1.978 26 K HA -0.163 4.155 4.320 -0.003 0.000 0.214 26 K C 2.095 178.686 176.600 -0.014 0.000 1.049 26 K CA 1.412 57.688 56.287 -0.017 0.000 0.939 26 K CB -0.099 32.391 32.500 -0.017 0.000 0.721 26 K HN -0.024 nan 8.250 nan 0.000 0.441 27 K N 0.418 120.812 120.400 -0.009 0.000 2.103 27 K HA -0.156 4.163 4.320 -0.003 0.000 0.207 27 K C 2.221 178.816 176.600 -0.008 0.000 1.048 27 K CA 1.309 57.592 56.287 -0.007 0.000 0.930 27 K CB -0.184 32.314 32.500 -0.003 0.000 0.716 27 K HN 0.175 nan 8.250 nan 0.000 0.444 28 A N 1.112 123.927 122.820 -0.009 0.000 1.858 28 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 28 A C 2.300 179.877 177.584 -0.013 0.000 1.190 28 A CA 2.046 54.077 52.037 -0.010 0.000 0.617 28 A CB -1.007 17.987 19.000 -0.010 0.000 0.827 28 A HN 0.242 nan 8.150 nan 0.000 0.443 29 T N -0.123 114.421 114.554 -0.017 0.000 2.674 29 T HA -0.127 4.221 4.350 -0.003 0.000 0.265 29 T C 1.874 176.560 174.700 -0.023 0.000 1.039 29 T CA 1.608 63.696 62.100 -0.022 0.000 1.150 29 T CB -0.579 68.275 68.868 -0.025 0.000 0.864 29 T HN 0.129 nan 8.240 nan 0.000 0.427 30 V N 1.670 121.572 119.914 -0.020 0.000 2.439 30 V HA -0.180 3.938 4.120 -0.003 0.000 0.253 30 V C 2.690 178.774 176.094 -0.016 0.000 1.074 30 V CA 1.678 63.966 62.300 -0.020 0.000 1.076 30 V CB -0.522 31.292 31.823 -0.015 0.000 0.664 30 V HN 0.412 nan 8.190 nan 0.000 0.461 31 E N -0.275 119.918 120.200 -0.013 0.000 2.051 31 E HA -0.122 4.226 4.350 -0.003 0.000 0.189 31 E C 2.087 178.681 176.600 -0.010 0.000 0.979 31 E CA 0.869 57.264 56.400 -0.009 0.000 0.803 31 E CB -0.261 29.435 29.700 -0.006 0.000 0.761 31 E HN 0.458 nan 8.360 nan 0.000 0.451 32 L N 1.122 122.337 121.223 -0.013 0.000 1.989 32 L HA -0.175 4.163 4.340 -0.003 0.000 0.211 32 L C 2.346 179.204 176.870 -0.020 0.000 1.071 32 L CA 1.602 56.433 54.840 -0.014 0.000 0.749 32 L CB -0.819 41.229 42.059 -0.018 0.000 0.890 32 L HN 0.116 nan 8.230 nan 0.000 0.431 33 L N -0.535 120.669 121.223 -0.031 0.000 1.994 33 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 33 L C 2.403 179.250 176.870 -0.039 0.000 1.071 33 L CA 1.525 56.335 54.840 -0.049 0.000 0.745 33 L CB -0.902 41.123 42.059 -0.056 0.000 0.892 33 L HN 0.375 nan 8.230 nan 0.000 0.431 34 N N -0.046 118.640 118.700 -0.024 0.000 2.334 34 N HA -0.223 4.516 4.740 -0.003 0.000 0.187 34 N C 1.916 177.428 175.510 0.003 0.000 1.016 34 N CA 1.084 54.127 53.050 -0.012 0.000 0.879 34 N CB -0.164 38.319 38.487 -0.007 0.000 0.965 34 N HN 0.304 nan 8.380 nan 0.000 0.438 35 R N 0.620 121.123 120.500 0.006 0.000 2.073 35 R HA -0.036 4.302 4.340 -0.003 0.000 0.229 35 R C 1.744 178.074 176.300 0.050 0.000 1.120 35 R CA 0.934 57.047 56.100 0.022 0.000 0.967 35 R CB 0.156 30.466 30.300 0.016 0.000 0.862 35 R HN 0.214 nan 8.270 nan 0.000 0.436 36 Q N 0.107 119.935 119.800 0.047 0.000 2.079 36 Q HA -0.096 4.243 4.340 -0.003 0.000 0.200 36 Q C 2.271 178.353 176.000 0.137 0.000 0.974 36 Q CA 1.232 57.105 55.803 0.118 0.000 0.840 36 Q CB -0.367 28.364 28.738 -0.012 0.000 0.898 36 Q HN 0.204 nan 8.270 nan 0.000 0.430 37 V N 1.666 121.583 119.914 0.006 0.000 2.282 37 V HA -0.285 3.833 4.120 -0.003 0.000 0.249 37 V C 2.402 178.547 176.094 0.085 0.000 1.057 37 V CA 1.715 64.020 62.300 0.009 0.000 1.032 37 V CB -0.649 31.162 31.823 -0.020 0.000 0.645 37 V HN 0.275 nan 8.190 nan 0.000 0.447 38 I N -0.494 120.116 120.570 0.067 0.000 2.127 38 I HA -0.352 3.817 4.170 -0.003 0.000 0.241 38 I C 2.681 178.845 176.117 0.078 0.000 1.075 38 I CA 2.192 63.529 61.300 0.061 0.000 1.334 38 I CB -0.498 37.527 38.000 0.041 0.000 1.040 38 I HN 0.401 nan 8.210 nan 0.000 0.405 39 Q N 0.701 120.560 119.800 0.098 0.000 2.061 39 Q HA -0.242 4.096 4.340 -0.003 0.000 0.204 39 Q C 2.294 178.317 176.000 0.039 0.000 0.984 39 Q CA 2.109 57.948 55.803 0.061 0.000 0.846 39 Q CB -0.134 28.646 28.738 0.069 0.000 0.902 39 Q HN 0.331 nan 8.270 nan 0.000 0.421 40 F N 0.570 120.483 119.950 -0.062 0.000 2.102 40 F HA -0.188 4.337 4.527 -0.002 0.000 0.298 40 F C 2.169 177.939 175.800 -0.050 0.000 1.105 40 F CA 1.176 59.134 58.000 -0.069 0.000 1.239 40 F CB -0.344 38.632 39.000 -0.041 0.000 0.991 40 F HN 0.110 nan 8.300 nan 0.000 0.474 41 I N -0.155 120.518 120.570 0.172 0.000 2.194 41 I HA -0.340 3.828 4.170 -0.003 0.000 0.246 41 I C 2.095 178.236 176.117 0.039 0.000 1.093 41 I CA 1.910 63.263 61.300 0.089 0.000 1.355 41 I CB -0.467 37.575 38.000 0.069 0.000 1.046 41 I HN 0.124 nan 8.210 nan 0.000 0.413 42 D N 0.613 121.026 120.400 0.021 0.000 2.149 42 D HA -0.160 4.479 4.640 -0.003 0.000 0.201 42 D C 1.957 178.231 176.300 -0.043 0.000 0.972 42 D CA 0.705 54.705 54.000 -0.001 0.000 0.835 42 D CB 0.074 40.876 40.800 0.004 0.000 0.966 42 D HN 0.103 nan 8.370 nan 0.000 0.476 43 L N 0.264 121.425 121.223 -0.103 0.000 2.141 43 L HA -0.076 4.262 4.340 -0.003 0.000 0.209 43 L C 2.216 179.009 176.870 -0.129 0.000 1.094 43 L CA 1.825 56.546 54.840 -0.198 0.000 0.763 43 L CB -0.827 40.967 42.059 -0.441 0.000 0.908 43 L HN 0.137 nan 8.230 nan 0.000 0.437 44 S N -1.235 114.426 115.700 -0.066 0.000 2.371 44 S HA -0.160 4.309 4.470 -0.003 0.000 0.224 44 S C 2.045 176.601 174.600 -0.074 0.000 1.029 44 S CA 1.263 59.445 58.200 -0.030 0.000 0.978 44 S CB -0.920 62.291 63.200 0.019 0.000 0.833 44 S HN 0.460 nan 8.310 nan 0.000 0.466 45 L N 0.820 122.009 121.223 -0.056 0.000 2.046 45 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 45 L C 2.649 179.432 176.870 -0.146 0.000 1.077 45 L CA 1.262 56.062 54.840 -0.067 0.000 0.747 45 L CB -0.602 41.457 42.059 0.001 0.000 0.896 45 L HN 0.312 nan 8.230 nan 0.000 0.432 46 I N -0.558 119.929 120.570 -0.139 0.000 2.286 46 I HA -0.284 3.885 4.170 -0.003 0.000 0.248 46 I C 2.465 178.375 176.117 -0.345 0.000 1.115 46 I CA 1.484 62.632 61.300 -0.255 0.000 1.392 46 I CB -0.483 37.436 38.000 -0.137 0.000 1.065 46 I HN 0.283 nan 8.210 nan 0.000 0.418 47 T N 0.441 114.885 114.554 -0.183 0.000 2.746 47 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 47 T C 1.952 176.444 174.700 -0.348 0.000 1.039 47 T CA 1.044 63.057 62.100 -0.145 0.000 1.142 47 T CB -0.091 68.784 68.868 0.011 0.000 0.866 47 T HN 0.140 nan 8.240 nan 0.000 0.444 48 K N 0.985 121.084 120.400 -0.501 0.000 2.211 48 K HA 0.064 4.383 4.320 -0.003 0.000 0.203 48 K C 2.465 178.337 176.600 -1.213 0.000 1.050 48 K CA 0.659 56.367 56.287 -0.965 0.000 0.945 48 K CB -0.237 31.621 32.500 -1.069 0.000 0.732 48 K HN 0.312 nan 8.250 nan 0.000 0.451 49 Q N 0.218 119.621 119.800 -0.663 0.000 2.050 49 Q HA -0.061 4.278 4.340 -0.003 0.000 0.202 49 Q C 2.020 177.879 176.000 -0.235 0.000 0.980 49 Q CA 1.615 57.252 55.803 -0.278 0.000 0.840 49 Q CB -0.149 28.439 28.738 -0.250 0.000 0.898 49 Q HN 0.262 nan 8.270 nan 0.000 0.424 50 A N -0.203 122.375 122.820 -0.403 0.000 1.898 50 A HA -0.228 4.091 4.320 -0.003 0.000 0.216 50 A C 1.899 179.295 177.584 -0.313 0.000 1.181 50 A CA 1.886 53.665 52.037 -0.430 0.000 0.620 50 A CB -0.932 17.920 19.000 -0.245 0.000 0.819 50 A HN 0.534 nan 8.150 nan 0.000 0.442 51 H N -1.177 117.660 119.070 -0.388 0.000 2.265 51 H HA -0.241 4.313 4.556 -0.003 0.000 0.293 51 H C 1.862 177.215 175.328 0.042 0.000 1.089 51 H CA 2.805 58.663 56.048 -0.318 0.000 1.244 51 H CB -0.262 29.133 29.762 -0.612 0.000 1.355 51 H HN 0.643 nan 8.280 nan 0.000 0.485 52 W N 0.366 121.702 121.300 0.060 0.000 2.409 52 W HA 0.002 4.661 4.660 -0.003 0.000 0.299 52 W C 1.461 178.023 176.519 0.072 0.000 1.203 52 W CA 0.654 58.034 57.345 0.058 0.000 1.298 52 W CB -0.678 28.841 29.460 0.099 0.000 1.127 52 W HN 0.355 nan 8.180 nan 0.000 0.528 53 N N 0.380 119.250 118.700 0.284 0.000 2.270 53 N HA 0.043 4.781 4.740 -0.003 0.000 0.198 53 N C 0.709 176.391 175.510 0.286 0.000 1.117 53 N CA 0.234 53.455 53.050 0.285 0.000 0.845 53 N CB 0.050 38.743 38.487 0.343 0.000 0.980 53 N HN 0.227 nan 8.380 nan 0.000 0.486 54 M N -0.051 119.623 119.600 0.123 0.000 2.247 54 M HA 0.442 4.920 4.480 -0.003 0.000 0.326 54 M C -0.312 176.154 176.300 0.277 0.000 1.134 54 M CA -0.055 55.398 55.300 0.255 0.000 1.136 54 M CB 1.189 33.889 32.600 0.166 0.000 1.454 54 M HN -0.225 nan 8.290 nan 0.000 0.467 55 R N 0.311 120.954 120.500 0.239 0.000 2.692 55 R HA 0.823 5.162 4.340 -0.003 0.000 0.269 55 R C -0.625 175.733 176.300 0.097 0.000 1.030 55 R CA -0.389 55.724 56.100 0.023 0.000 0.882 55 R CB 2.099 32.363 30.300 -0.060 0.000 1.250 55 R HN 1.170 nan 8.270 nan 0.000 0.465 56 G N 0.311 109.131 108.800 0.033 0.000 2.396 56 G HA2 0.201 4.160 3.960 -0.003 0.000 0.254 56 G HA3 0.201 4.160 3.960 -0.003 0.000 0.254 56 G C -1.119 173.838 174.900 0.095 0.000 1.248 56 G CA -0.552 44.585 45.100 0.062 0.000 1.033 56 G HN 0.782 nan 8.290 nan 0.000 0.502 57 A N -0.274 122.590 122.820 0.073 0.000 2.540 57 A HA 0.523 4.841 4.320 -0.003 0.000 0.239 57 A C 1.336 178.967 177.584 0.080 0.000 1.061 57 A CA 1.636 53.711 52.037 0.063 0.000 0.758 57 A CB -0.487 18.537 19.000 0.040 0.000 0.991 57 A HN 2.310 nan 8.150 nan 0.000 0.502 58 N N 0.543 119.282 118.700 0.065 0.000 2.741 58 N HA -0.240 4.499 4.740 -0.003 0.000 0.250 58 N C 0.468 176.010 175.510 0.053 0.000 1.115 58 N CA 0.799 53.869 53.050 0.035 0.000 0.724 58 N CB -1.094 37.391 38.487 -0.003 0.000 1.090 58 N HN 0.798 nan 8.380 nan 0.000 0.558 59 F N 0.955 120.893 119.950 -0.021 0.000 2.010 59 F HA -0.215 4.310 4.527 -0.003 0.000 0.296 59 F C 2.208 177.999 175.800 -0.015 0.000 1.146 59 F CA 1.987 59.975 58.000 -0.020 0.000 1.181 59 F CB -0.523 38.453 39.000 -0.041 0.000 0.965 59 F HN 0.195 nan 8.300 nan 0.000 0.480 60 I N 1.329 121.698 120.570 -0.336 0.000 2.113 60 I HA -0.344 3.825 4.170 -0.003 0.000 0.242 60 I C 2.472 178.399 176.117 -0.318 0.000 1.064 60 I CA 1.886 62.924 61.300 -0.437 0.000 1.320 60 I CB -1.273 36.684 38.000 -0.073 0.000 1.028 60 I HN 0.348 nan 8.210 nan 0.000 0.406 61 A N -0.750 121.947 122.820 -0.205 0.000 1.908 61 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 61 A C 2.383 179.816 177.584 -0.252 0.000 1.181 61 A CA 2.317 54.234 52.037 -0.200 0.000 0.627 61 A CB -1.227 17.676 19.000 -0.162 0.000 0.818 61 A HN 0.348 nan 8.150 nan 0.000 0.445 62 V N -0.631 119.137 119.914 -0.243 0.000 2.379 62 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 62 V C 2.427 178.356 176.094 -0.275 0.000 1.044 62 V CA 2.316 64.473 62.300 -0.239 0.000 1.036 62 V CB -1.034 30.706 31.823 -0.139 0.000 0.664 62 V HN 0.866 nan 8.190 nan 0.000 0.453 63 H N 1.095 119.872 119.070 -0.488 0.000 2.319 63 H HA -0.214 4.340 4.556 -0.003 0.000 0.297 63 H C 2.229 177.421 175.328 -0.227 0.000 1.097 63 H CA 2.514 58.260 56.048 -0.503 0.000 1.285 63 H CB -0.009 29.110 29.762 -1.072 0.000 1.368 63 H HN 0.543 nan 8.280 nan 0.000 0.495 64 E N -0.210 119.812 120.200 -0.296 0.000 2.107 64 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 64 E C 2.395 178.772 176.600 -0.372 0.000 0.982 64 E CA 0.883 57.116 56.400 -0.280 0.000 0.809 64 E CB -0.141 29.455 29.700 -0.174 0.000 0.756 64 E HN 0.553 nan 8.360 nan 0.000 0.459 65 M N 1.035 120.378 119.600 -0.428 0.000 2.144 65 M HA -0.204 4.274 4.480 -0.003 0.000 0.260 65 M C 1.986 177.729 176.300 -0.928 0.000 1.067 65 M CA 1.468 56.385 55.300 -0.637 0.000 1.095 65 M CB -0.013 32.218 32.600 -0.616 0.000 1.365 65 M HN 0.116 nan 8.290 nan 0.000 0.406 66 L N -0.248 120.573 121.223 -0.671 0.000 2.083 66 L HA -0.239 4.099 4.340 -0.003 0.000 0.209 66 L C 1.926 178.502 176.870 -0.491 0.000 1.083 66 L CA 1.091 55.596 54.840 -0.557 0.000 0.752 66 L CB -1.038 40.844 42.059 -0.295 0.000 0.899 66 L HN 0.284 nan 8.230 nan 0.000 0.433 67 D N 0.235 120.327 120.400 -0.514 0.000 2.218 67 D HA -0.130 4.508 4.640 -0.003 0.000 0.204 67 D C 2.097 178.210 176.300 -0.311 0.000 0.976 67 D CA 1.366 55.097 54.000 -0.448 0.000 0.853 67 D CB -0.168 40.380 40.800 -0.420 0.000 0.939 67 D HN 0.353 nan 8.370 nan 0.000 0.481 68 G N 0.039 108.606 108.800 -0.389 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 1.334 176.125 174.900 -0.182 0.000 1.174 68 G CA 0.228 45.149 45.100 -0.298 0.000 0.780 68 G HN 0.146 nan 8.290 nan 0.000 0.537 69 F N 0.923 120.657 119.950 -0.359 0.000 2.102 69 F HA 0.062 4.587 4.527 -0.003 0.000 0.298 69 F C 2.631 178.436 175.800 0.009 0.000 1.105 69 F CA 0.918 58.693 58.000 -0.375 0.000 1.239 69 F CB -0.999 37.805 39.000 -0.327 0.000 0.991 69 F HN 0.069 nan 8.300 nan 0.000 0.474 70 R N 0.153 120.728 120.500 0.124 0.000 2.103 70 R HA -0.179 4.159 4.340 -0.003 0.000 0.242 70 R C 2.034 178.384 176.300 0.083 0.000 1.142 70 R CA 2.187 58.328 56.100 0.068 0.000 0.960 70 R CB -0.591 29.659 30.300 -0.084 0.000 0.858 70 R HN 0.251 nan 8.270 nan 0.000 0.439 71 T N 0.622 115.203 114.554 0.045 0.000 2.674 71 T HA -0.135 4.213 4.350 -0.003 0.000 0.265 71 T C 1.844 176.609 174.700 0.109 0.000 1.039 71 T CA 1.569 63.697 62.100 0.048 0.000 1.150 71 T CB -0.376 68.499 68.868 0.011 0.000 0.864 71 T HN 0.488 nan 8.240 nan 0.000 0.427 72 A N 1.132 124.079 122.820 0.212 0.000 1.902 72 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 72 A C 2.233 180.011 177.584 0.322 0.000 1.181 72 A CA 1.193 53.395 52.037 0.275 0.000 0.623 72 A CB -0.891 18.467 19.000 0.596 0.000 0.818 72 A HN 0.334 nan 8.150 nan 0.000 0.443 73 L N 0.007 121.478 121.223 0.413 0.000 1.990 73 L HA -0.193 4.145 4.340 -0.003 0.000 0.213 73 L C 2.397 179.448 176.870 0.302 0.000 1.072 73 L CA 1.883 56.974 54.840 0.418 0.000 0.755 73 L CB -0.598 41.639 42.059 0.298 0.000 0.889 73 L HN 0.456 nan 8.230 nan 0.000 0.432 74 I N -0.951 119.722 120.570 0.171 0.000 2.493 74 I HA -0.248 3.921 4.170 -0.003 0.000 0.254 74 I C 1.865 178.007 176.117 0.040 0.000 1.160 74 I CA 0.811 62.168 61.300 0.094 0.000 1.445 74 I CB -0.448 37.585 38.000 0.056 0.000 1.086 74 I HN 0.302 nan 8.210 nan 0.000 0.433 75 D N 0.004 120.407 120.400 0.004 0.000 2.103 75 D HA -0.154 4.484 4.640 -0.003 0.000 0.199 75 D C 2.129 178.359 176.300 -0.116 0.000 0.978 75 D CA 1.261 55.209 54.000 -0.087 0.000 0.829 75 D CB -0.353 40.346 40.800 -0.168 0.000 0.981 75 D HN 0.376 nan 8.370 nan 0.000 0.464 76 H N 0.869 119.932 119.070 -0.011 0.000 2.321 76 H HA -0.049 4.505 4.556 -0.003 0.000 0.300 76 H C 2.403 177.591 175.328 -0.234 0.000 1.087 76 H CA 0.468 56.444 56.048 -0.120 0.000 1.319 76 H CB -0.550 29.143 29.762 -0.116 0.000 1.379 76 H HN 0.140 nan 8.280 nan 0.000 0.501 77 L N 0.676 121.859 121.223 -0.067 0.000 1.990 77 L HA -0.217 4.121 4.340 -0.003 0.000 0.213 77 L C 2.372 179.190 176.870 -0.086 0.000 1.072 77 L CA 2.036 56.800 54.840 -0.126 0.000 0.755 77 L CB -0.339 41.736 42.059 0.026 0.000 0.889 77 L HN 0.233 nan 8.230 nan 0.000 0.432 78 D N -1.275 119.098 120.400 -0.045 0.000 2.144 78 D HA -0.189 4.450 4.640 -0.003 0.000 0.199 78 D C 1.795 178.064 176.300 -0.051 0.000 0.984 78 D CA 1.849 55.825 54.000 -0.039 0.000 0.834 78 D CB 0.247 41.031 40.800 -0.027 0.000 0.955 78 D HN 0.435 nan 8.370 nan 0.000 0.465 79 T N 0.486 115.004 114.554 -0.059 0.000 2.777 79 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 79 T C 2.133 176.792 174.700 -0.069 0.000 1.040 79 T CA 1.026 63.093 62.100 -0.055 0.000 1.141 79 T CB -0.042 68.802 68.868 -0.039 0.000 0.868 79 T HN 0.216 nan 8.240 nan 0.000 0.444 80 M N 0.831 120.368 119.600 -0.106 0.000 2.123 80 M HA 0.062 4.540 4.480 -0.003 0.000 0.263 80 M C 2.914 179.161 176.300 -0.088 0.000 1.069 80 M CA 1.340 56.567 55.300 -0.122 0.000 1.133 80 M CB -0.496 31.979 32.600 -0.209 0.000 1.356 80 M HN 0.285 nan 8.290 nan 0.000 0.415 81 A N 0.740 123.512 122.820 -0.079 0.000 1.892 81 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 81 A C 1.913 179.472 177.584 -0.041 0.000 1.188 81 A CA 1.997 54.003 52.037 -0.052 0.000 0.631 81 A CB -0.829 18.148 19.000 -0.039 0.000 0.822 81 A HN 0.558 nan 8.150 nan 0.000 0.447 82 E N -1.297 118.878 120.200 -0.041 0.000 2.268 82 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 82 E C 2.177 178.755 176.600 -0.037 0.000 0.995 82 E CA 0.828 57.207 56.400 -0.034 0.000 0.836 82 E CB -0.057 29.624 29.700 -0.032 0.000 0.763 82 E HN 0.444 nan 8.360 nan 0.000 0.491 83 R N 1.356 121.830 120.500 -0.044 0.000 2.090 83 R HA -0.027 4.311 4.340 -0.003 0.000 0.228 83 R C 1.897 178.173 176.300 -0.040 0.000 1.110 83 R CA 1.553 57.627 56.100 -0.043 0.000 0.973 83 R CB -0.662 29.608 30.300 -0.050 0.000 0.869 83 R HN 0.126 nan 8.270 nan 0.000 0.440 84 A N -0.103 122.693 122.820 -0.040 0.000 1.858 84 A HA -0.089 4.230 4.320 -0.003 0.000 0.216 84 A C 2.297 179.863 177.584 -0.030 0.000 1.190 84 A CA 1.813 53.830 52.037 -0.034 0.000 0.617 84 A CB -0.898 18.083 19.000 -0.031 0.000 0.827 84 A HN 0.151 nan 8.150 nan 0.000 0.443 85 V N 0.070 119.967 119.914 -0.029 0.000 2.453 85 V HA -0.358 3.760 4.120 -0.003 0.000 0.252 85 V C 2.612 178.686 176.094 -0.033 0.000 1.068 85 V CA 2.345 64.629 62.300 -0.026 0.000 1.070 85 V CB -1.041 30.769 31.823 -0.022 0.000 0.664 85 V HN 0.639 nan 8.190 nan 0.000 0.461 86 Q N -0.497 119.281 119.800 -0.037 0.000 2.124 86 Q HA -0.077 4.261 4.340 -0.003 0.000 0.202 86 Q C 1.932 177.901 176.000 -0.052 0.000 0.977 86 Q CA 1.282 57.058 55.803 -0.044 0.000 0.850 86 Q CB -0.137 28.576 28.738 -0.042 0.000 0.901 86 Q HN 0.551 nan 8.270 nan 0.000 0.429 87 L N -0.859 120.337 121.223 -0.045 0.000 2.627 87 L HA 0.152 4.490 4.340 -0.003 0.000 0.232 87 L C 1.025 177.870 176.870 -0.042 0.000 1.150 87 L CA 0.415 55.227 54.840 -0.045 0.000 0.917 87 L CB -0.056 41.981 42.059 -0.037 0.000 1.104 87 L HN 0.468 nan 8.230 nan 0.000 0.445 88 G N -0.605 108.170 108.800 -0.041 0.000 2.194 88 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.236 88 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.236 88 G C 0.645 175.537 174.900 -0.014 0.000 0.987 88 G CA -0.165 44.918 45.100 -0.029 0.000 0.635 88 G HN 0.505 nan 8.290 nan 0.000 0.520 89 G N -1.051 107.739 108.800 -0.016 0.000 2.525 89 G HA2 0.564 4.522 3.960 -0.003 0.000 0.276 89 G HA3 0.564 4.522 3.960 -0.003 0.000 0.276 89 G C -0.366 174.529 174.900 -0.009 0.000 1.388 89 G CA 0.311 45.405 45.100 -0.011 0.000 1.050 89 G HN 1.069 nan 8.290 nan 0.000 0.520 90 V N 0.334 120.244 119.914 -0.007 0.000 2.482 90 V HA 0.568 4.686 4.120 -0.003 0.000 0.295 90 V C 0.474 176.564 176.094 -0.006 0.000 1.026 90 V CA -0.757 61.540 62.300 -0.004 0.000 0.856 90 V CB 1.086 32.909 31.823 0.000 0.000 1.001 90 V HN 1.076 nan 8.190 nan 0.000 0.424 91 A N 6.597 129.412 122.820 -0.008 0.000 2.492 91 A HA 0.612 4.930 4.320 -0.003 0.000 0.254 91 A C -0.356 177.226 177.584 -0.002 0.000 1.091 91 A CA 0.161 52.192 52.037 -0.009 0.000 0.768 91 A CB -0.072 18.921 19.000 -0.013 0.000 1.028 91 A HN 0.808 nan 8.150 nan 0.000 0.498 92 L N 3.189 124.412 121.223 -0.000 0.000 2.294 92 L HA 0.595 4.933 4.340 -0.003 0.000 0.283 92 L C 0.962 177.838 176.870 0.011 0.000 1.015 92 L CA -0.080 54.764 54.840 0.006 0.000 0.831 92 L CB 1.766 43.829 42.059 0.007 0.000 1.217 92 L HN 0.872 nan 8.230 nan 0.000 0.420 93 G N 0.623 109.431 108.800 0.014 0.000 4.530 93 G HA2 0.080 4.038 3.960 -0.003 0.000 0.284 93 G HA3 0.080 4.038 3.960 -0.003 0.000 0.284 93 G C 0.306 175.220 174.900 0.023 0.000 1.008 93 G CA -0.015 45.097 45.100 0.020 0.000 0.770 93 G HN 0.509 nan 8.290 nan 0.000 0.424 94 T N -2.945 111.622 114.554 0.021 0.000 2.860 94 T HA 0.292 4.640 4.350 -0.003 0.000 0.299 94 T C 1.526 176.242 174.700 0.026 0.000 1.045 94 T CA 0.679 62.793 62.100 0.023 0.000 1.071 94 T CB 1.768 70.647 68.868 0.019 0.000 0.985 94 T HN -0.066 nan 8.240 nan 0.000 0.537 95 T N 0.777 115.349 114.554 0.029 0.000 2.803 95 T HA -0.168 4.180 4.350 -0.003 0.000 0.269 95 T C 1.928 176.646 174.700 0.030 0.000 1.052 95 T CA 1.699 63.818 62.100 0.033 0.000 1.136 95 T CB -0.470 68.419 68.868 0.035 0.000 0.864 95 T HN 0.660 nan 8.240 nan 0.000 0.467 96 Q N 0.744 120.559 119.800 0.026 0.000 1.967 96 Q HA -0.045 4.293 4.340 -0.003 0.000 0.202 96 Q C 2.536 178.550 176.000 0.022 0.000 0.985 96 Q CA 1.379 57.196 55.803 0.023 0.000 0.839 96 Q CB -1.406 27.344 28.738 0.020 0.000 0.906 96 Q HN 0.484 nan 8.270 nan 0.000 0.423 97 V N 1.890 121.816 119.914 0.021 0.000 2.380 97 V HA -0.249 3.869 4.120 -0.003 0.000 0.251 97 V C 2.463 178.571 176.094 0.023 0.000 1.063 97 V CA 1.427 63.738 62.300 0.020 0.000 1.055 97 V CB -0.618 31.216 31.823 0.018 0.000 0.657 97 V HN 0.249 nan 8.190 nan 0.000 0.455 98 I N 0.376 120.962 120.570 0.026 0.000 2.133 98 I HA -0.193 3.975 4.170 -0.003 0.000 0.238 98 I C 2.493 178.628 176.117 0.029 0.000 1.074 98 I CA 1.580 62.898 61.300 0.029 0.000 1.342 98 I CB -1.748 36.272 38.000 0.033 0.000 1.053 98 I HN 0.441 nan 8.210 nan 0.000 0.404 99 N N 1.599 120.317 118.700 0.031 0.000 2.064 99 N HA -0.252 4.486 4.740 -0.003 0.000 0.200 99 N C 1.861 177.387 175.510 0.027 0.000 1.028 99 N CA 2.898 55.967 53.050 0.031 0.000 0.880 99 N CB -0.036 38.469 38.487 0.031 0.000 1.062 99 N HN 0.526 nan 8.380 nan 0.000 0.454 100 S N 0.580 116.294 115.700 0.024 0.000 2.396 100 S HA -0.048 4.420 4.470 -0.003 0.000 0.204 100 S C 1.718 176.329 174.600 0.019 0.000 1.060 100 S CA 0.841 59.053 58.200 0.020 0.000 1.098 100 S CB -0.740 62.471 63.200 0.018 0.000 1.022 100 S HN 0.273 nan 8.310 nan 0.000 0.413 101 K N 1.949 122.360 120.400 0.018 0.000 2.642 101 K HA 0.007 4.326 4.320 -0.003 0.000 0.194 101 K C 0.511 177.123 176.600 0.019 0.000 1.039 101 K CA 0.704 57.002 56.287 0.017 0.000 0.947 101 K CB -0.732 31.778 32.500 0.017 0.000 0.784 101 K HN 0.473 nan 8.250 nan 0.000 0.491 102 T N 1.794 116.360 114.554 0.020 0.000 2.727 102 T HA 0.124 4.472 4.350 -0.003 0.000 0.295 102 T C -1.715 172.994 174.700 0.015 0.000 0.915 102 T CA -1.978 60.133 62.100 0.019 0.000 1.066 102 T CB 0.810 69.692 68.868 0.024 0.000 0.891 102 T HN 0.047 nan 8.240 nan 0.000 0.516 103 P HA 0.152 nan 4.420 nan 0.000 0.253 103 P C -0.228 177.075 177.300 0.004 0.000 1.281 103 P CA 0.076 63.179 63.100 0.005 0.000 0.792 103 P CB 0.097 31.797 31.700 -0.001 0.000 1.193 104 L N 0.483 121.712 121.223 0.009 0.000 2.282 104 L HA 0.330 4.668 4.340 -0.003 0.000 0.288 104 L C 0.692 177.585 176.870 0.038 0.000 1.033 104 L CA -0.957 53.895 54.840 0.020 0.000 0.807 104 L CB 1.460 43.529 42.059 0.016 0.000 1.209 104 L HN -0.239 nan 8.230 nan 0.000 0.423 105 K N 2.237 122.660 120.400 0.038 0.000 2.436 105 K HA 0.044 4.363 4.320 -0.003 0.000 0.282 105 K C 0.467 177.104 176.600 0.062 0.000 1.044 105 K CA -0.043 56.267 56.287 0.037 0.000 1.028 105 K CB 0.682 33.194 32.500 0.020 0.000 0.919 105 K HN 0.554 nan 8.250 nan 0.000 0.474 106 S N 3.152 118.889 115.700 0.062 0.000 2.711 106 S HA -0.208 4.261 4.470 -0.003 0.000 0.320 106 S C -0.465 174.204 174.600 0.115 0.000 1.240 106 S CA -0.025 58.230 58.200 0.092 0.000 1.034 106 S CB 0.050 63.291 63.200 0.068 0.000 0.741 106 S HN 0.381 nan 8.310 nan 0.000 0.496 107 Y N 6.799 127.125 120.300 0.043 0.000 2.335 107 Y HA 0.360 4.909 4.550 -0.003 0.000 0.331 107 Y C -1.638 174.289 175.900 0.046 0.000 1.094 107 Y CA -2.011 56.121 58.100 0.053 0.000 1.253 107 Y CB 0.692 39.199 38.460 0.078 0.000 1.203 107 Y HN 0.532 nan 8.280 nan 0.000 0.508 108 P HA -0.042 nan 4.420 nan 0.000 0.262 108 P C -0.222 177.086 177.300 0.013 0.000 1.199 108 P CA 0.550 63.555 63.100 -0.158 0.000 0.763 108 P CB 0.628 32.147 31.700 -0.301 0.000 0.790 109 L N 2.470 123.733 121.223 0.067 0.000 2.688 109 L HA 0.095 4.434 4.340 -0.003 0.000 0.234 109 L C 1.164 178.054 176.870 0.032 0.000 1.192 109 L CA 0.305 55.215 54.840 0.116 0.000 0.984 109 L CB -0.612 41.518 42.059 0.117 0.000 1.232 109 L HN 0.414 nan 8.230 nan 0.000 0.465 110 D N 0.111 120.473 120.400 -0.062 0.000 2.486 110 D HA 0.052 4.690 4.640 -0.003 0.000 0.243 110 D C 0.750 176.856 176.300 -0.322 0.000 1.146 110 D CA -0.207 53.715 54.000 -0.130 0.000 0.821 110 D CB 0.172 40.946 40.800 -0.042 0.000 1.201 110 D HN 0.353 nan 8.370 nan 0.000 0.525 111 I N -1.152 119.210 120.570 -0.346 0.000 2.779 111 I HA 0.242 4.411 4.170 -0.003 0.000 0.285 111 I C 0.606 176.392 176.117 -0.552 0.000 1.134 111 I CA -0.142 60.910 61.300 -0.413 0.000 1.398 111 I CB 0.778 38.472 38.000 -0.509 0.000 1.404 111 I HN -0.182 nan 8.210 nan 0.000 0.587 112 H N 1.945 121.002 119.070 -0.021 0.000 2.602 112 H HA 0.155 4.709 4.556 -0.003 0.000 0.222 112 H C 0.200 175.650 175.328 0.203 0.000 0.886 112 H CA -0.178 55.970 56.048 0.167 0.000 1.008 112 H CB -0.036 29.789 29.762 0.105 0.000 1.380 112 H HN 0.710 nan 8.280 nan 0.000 0.417 113 N N 1.382 120.203 118.700 0.202 0.000 2.395 113 N HA -0.069 4.670 4.740 -0.003 0.000 0.246 113 N C 1.430 177.079 175.510 0.232 0.000 1.246 113 N CA 0.279 53.431 53.050 0.169 0.000 0.879 113 N CB 1.114 39.653 38.487 0.087 0.000 1.098 113 N HN -0.172 nan 8.380 nan 0.000 0.444 114 V N 2.019 122.063 119.914 0.216 0.000 2.261 114 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 114 V C 2.204 178.400 176.094 0.170 0.000 1.047 114 V CA 1.610 64.043 62.300 0.222 0.000 1.015 114 V CB -0.701 31.220 31.823 0.164 0.000 0.642 114 V HN 0.716 nan 8.190 nan 0.000 0.446 115 Q N -0.299 119.566 119.800 0.108 0.000 2.197 115 Q HA -0.232 4.106 4.340 -0.003 0.000 0.207 115 Q C 1.999 178.036 176.000 0.062 0.000 0.984 115 Q CA 1.735 57.582 55.803 0.073 0.000 0.869 115 Q CB -0.618 28.149 28.738 0.048 0.000 0.906 115 Q HN 0.654 nan 8.270 nan 0.000 0.426 116 D N -0.189 120.237 120.400 0.042 0.000 2.078 116 D HA -0.142 4.497 4.640 -0.003 0.000 0.193 116 D C 1.913 178.197 176.300 -0.026 0.000 0.990 116 D CA 1.048 55.023 54.000 -0.041 0.000 0.827 116 D CB -0.383 40.338 40.800 -0.132 0.000 0.975 116 D HN 0.365 nan 8.370 nan 0.000 0.451 117 H N -0.082 119.045 119.070 0.095 0.000 2.352 117 H HA -0.099 4.455 4.556 -0.003 0.000 0.299 117 H C 2.242 177.665 175.328 0.160 0.000 1.097 117 H CA 0.618 56.777 56.048 0.187 0.000 1.311 117 H CB -0.323 29.571 29.762 0.220 0.000 1.377 117 H HN 0.076 nan 8.280 nan 0.000 0.504 118 L N 1.370 122.726 121.223 0.221 0.000 1.990 118 L HA -0.204 4.135 4.340 -0.003 0.000 0.213 118 L C 2.375 179.306 176.870 0.103 0.000 1.072 118 L CA 1.752 56.669 54.840 0.129 0.000 0.755 118 L CB -0.501 41.609 42.059 0.085 0.000 0.889 118 L HN 0.137 nan 8.230 nan 0.000 0.432 119 K N -1.119 119.328 120.400 0.079 0.000 2.057 119 K HA -0.147 4.171 4.320 -0.003 0.000 0.207 119 K C 1.966 178.604 176.600 0.063 0.000 1.049 119 K CA 1.125 57.444 56.287 0.054 0.000 0.931 119 K CB -0.151 32.363 32.500 0.023 0.000 0.714 119 K HN 0.235 nan 8.250 nan 0.000 0.440 120 E N 1.089 121.324 120.200 0.058 0.000 2.077 120 E HA -0.164 4.185 4.350 -0.003 0.000 0.193 120 E C 2.141 178.877 176.600 0.226 0.000 0.989 120 E CA 1.058 57.486 56.400 0.046 0.000 0.800 120 E CB -0.216 29.383 29.700 -0.169 0.000 0.746 120 E HN 0.294 nan 8.360 nan 0.000 0.452 121 L N 0.469 121.877 121.223 0.308 0.000 2.005 121 L HA -0.152 4.187 4.340 -0.003 0.000 0.207 121 L C 2.596 179.604 176.870 0.230 0.000 1.072 121 L CA 1.161 56.189 54.840 0.313 0.000 0.744 121 L CB -0.610 41.554 42.059 0.174 0.000 0.895 121 L HN 0.061 nan 8.230 nan 0.000 0.433 122 A N -0.007 122.884 122.820 0.119 0.000 1.958 122 A HA -0.290 4.029 4.320 -0.003 0.000 0.221 122 A C 1.886 179.546 177.584 0.128 0.000 1.178 122 A CA 2.342 54.435 52.037 0.095 0.000 0.642 122 A CB -0.620 18.420 19.000 0.067 0.000 0.816 122 A HN 0.410 nan 8.150 nan 0.000 0.453 123 D N -0.644 119.827 120.400 0.118 0.000 2.077 123 D HA -0.110 4.528 4.640 -0.003 0.000 0.196 123 D C 2.242 178.604 176.300 0.102 0.000 0.986 123 D CA 1.121 55.175 54.000 0.090 0.000 0.829 123 D CB -0.357 40.480 40.800 0.062 0.000 0.983 123 D HN 0.256 nan 8.370 nan 0.000 0.453 124 R N 0.113 120.699 120.500 0.144 0.000 2.091 124 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 124 R C 2.397 178.723 176.300 0.044 0.000 1.136 124 R CA 0.851 57.013 56.100 0.103 0.000 0.959 124 R CB -1.232 29.162 30.300 0.157 0.000 0.856 124 R HN 0.379 nan 8.270 nan 0.000 0.437 125 Y N 1.085 121.371 120.300 -0.024 0.000 2.200 125 Y HA -0.122 4.426 4.550 -0.003 0.000 0.290 125 Y C 2.607 178.458 175.900 -0.081 0.000 1.137 125 Y CA 1.281 59.336 58.100 -0.076 0.000 1.163 125 Y CB -0.676 37.745 38.460 -0.064 0.000 0.988 125 Y HN 0.124 nan 8.280 nan 0.000 0.518 126 A N 0.205 123.092 122.820 0.111 0.000 1.908 126 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 126 A C 2.282 179.862 177.584 -0.007 0.000 1.181 126 A CA 1.949 54.013 52.037 0.045 0.000 0.627 126 A CB -1.113 17.918 19.000 0.050 0.000 0.818 126 A HN 0.479 nan 8.150 nan 0.000 0.445 127 I N -0.441 120.120 120.570 -0.014 0.000 2.099 127 I HA -0.256 3.913 4.170 -0.003 0.000 0.239 127 I C 2.392 178.462 176.117 -0.078 0.000 1.066 127 I CA 1.633 62.911 61.300 -0.037 0.000 1.324 127 I CB -0.509 37.473 38.000 -0.030 0.000 1.037 127 I HN 0.181 nan 8.210 nan 0.000 0.401 128 V N 1.069 120.895 119.914 -0.146 0.000 2.343 128 V HA -0.304 3.815 4.120 -0.003 0.000 0.247 128 V C 2.680 178.653 176.094 -0.202 0.000 1.051 128 V CA 1.959 64.120 62.300 -0.232 0.000 1.036 128 V CB -1.207 30.337 31.823 -0.466 0.000 0.654 128 V HN 0.511 nan 8.190 nan 0.000 0.451 129 A N 0.642 123.356 122.820 -0.176 0.000 1.845 129 A HA -0.288 4.030 4.320 -0.003 0.000 0.215 129 A C 2.082 179.619 177.584 -0.079 0.000 1.195 129 A CA 2.392 54.351 52.037 -0.129 0.000 0.616 129 A CB -0.961 17.991 19.000 -0.081 0.000 0.832 129 A HN 0.679 nan 8.150 nan 0.000 0.443 130 N N -0.489 118.178 118.700 -0.056 0.000 2.104 130 N HA -0.198 4.541 4.740 -0.003 0.000 0.190 130 N C 1.601 177.090 175.510 -0.034 0.000 1.024 130 N CA 1.210 54.237 53.050 -0.038 0.000 0.853 130 N CB -0.193 38.279 38.487 -0.025 0.000 1.008 130 N HN 0.597 nan 8.380 nan 0.000 0.424 131 D N 1.036 121.414 120.400 -0.036 0.000 2.077 131 D HA -0.112 4.526 4.640 -0.003 0.000 0.196 131 D C 1.949 178.243 176.300 -0.010 0.000 0.986 131 D CA 0.649 54.636 54.000 -0.021 0.000 0.829 131 D CB -0.480 40.308 40.800 -0.020 0.000 0.983 131 D HN -0.033 nan 8.370 nan 0.000 0.453 132 V N 0.670 120.583 119.914 -0.001 0.000 2.469 132 V HA -0.211 3.907 4.120 -0.003 0.000 0.251 132 V C 2.656 178.745 176.094 -0.010 0.000 1.064 132 V CA 2.353 64.670 62.300 0.029 0.000 1.066 132 V CB -0.486 31.400 31.823 0.105 0.000 0.667 132 V HN 0.201 nan 8.190 nan 0.000 0.461 133 R N -0.300 120.182 120.500 -0.030 0.000 2.092 133 R HA -0.134 4.205 4.340 -0.003 0.000 0.231 133 R C 2.333 178.615 176.300 -0.031 0.000 1.119 133 R CA 1.705 57.781 56.100 -0.040 0.000 0.970 133 R CB -0.171 30.100 30.300 -0.047 0.000 0.864 133 R HN 0.487 nan 8.270 nan 0.000 0.440 134 K N -0.425 119.960 120.400 -0.024 0.000 2.228 134 K HA 0.036 4.355 4.320 -0.003 0.000 0.202 134 K C 1.912 178.501 176.600 -0.018 0.000 1.051 134 K CA 0.870 57.145 56.287 -0.021 0.000 0.960 134 K CB 0.101 32.591 32.500 -0.017 0.000 0.743 134 K HN 0.182 nan 8.250 nan 0.000 0.458 135 A N 1.577 124.388 122.820 -0.015 0.000 2.070 135 A HA -0.113 4.205 4.320 -0.003 0.000 0.220 135 A C 1.976 179.546 177.584 -0.022 0.000 1.159 135 A CA 0.983 53.011 52.037 -0.014 0.000 0.656 135 A CB -0.591 18.405 19.000 -0.007 0.000 0.800 135 A HN 0.155 nan 8.150 nan 0.000 0.453 136 I N -0.381 120.173 120.570 -0.026 0.000 2.099 136 I HA -0.227 3.941 4.170 -0.003 0.000 0.239 136 I C 2.639 178.741 176.117 -0.026 0.000 1.066 136 I CA 1.480 62.761 61.300 -0.031 0.000 1.324 136 I CB -0.730 37.249 38.000 -0.035 0.000 1.037 136 I HN 0.391 nan 8.210 nan 0.000 0.401 137 G N -0.357 108.429 108.800 -0.024 0.000 2.598 137 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.215 137 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.215 137 G C 1.460 176.349 174.900 -0.018 0.000 1.131 137 G CA 0.241 45.329 45.100 -0.021 0.000 0.785 137 G HN 0.469 nan 8.290 nan 0.000 0.539 138 E N 0.098 120.287 120.200 -0.018 0.000 2.478 138 E HA 0.339 4.688 4.350 -0.003 0.000 0.194 138 E C 1.072 177.662 176.600 -0.017 0.000 1.045 138 E CA -0.175 56.216 56.400 -0.016 0.000 0.868 138 E CB 0.090 29.782 29.700 -0.014 0.000 0.885 138 E HN 0.289 nan 8.360 nan 0.000 0.505 139 A N 1.139 123.947 122.820 -0.020 0.000 2.276 139 A HA 0.230 4.548 4.320 -0.003 0.000 0.300 139 A C 0.515 178.087 177.584 -0.020 0.000 1.235 139 A CA -0.535 51.489 52.037 -0.022 0.000 0.867 139 A CB 0.749 19.733 19.000 -0.027 0.000 1.137 139 A HN 0.126 nan 8.150 nan 0.000 0.527 140 K N 1.391 121.780 120.400 -0.019 0.000 2.007 140 K HA -0.074 4.244 4.320 -0.003 0.000 0.206 140 K C 0.205 176.794 176.600 -0.018 0.000 1.047 140 K CA 0.963 57.240 56.287 -0.017 0.000 0.937 140 K CB -0.114 32.377 32.500 -0.015 0.000 0.718 140 K HN 0.767 nan 8.250 nan 0.000 0.438 141 D N 1.826 122.213 120.400 -0.021 0.000 2.412 141 D HA -0.067 4.571 4.640 -0.003 0.000 0.257 141 D C 0.450 176.736 176.300 -0.023 0.000 1.217 141 D CA 0.253 54.240 54.000 -0.022 0.000 0.897 141 D CB 0.504 41.289 40.800 -0.025 0.000 1.132 141 D HN 0.056 nan 8.370 nan 0.000 0.493 142 D N 3.387 123.775 120.400 -0.021 0.000 2.106 142 D HA -0.191 4.448 4.640 -0.003 0.000 0.191 142 D C 1.057 177.344 176.300 -0.023 0.000 0.997 142 D CA 1.140 55.128 54.000 -0.021 0.000 0.834 142 D CB 0.138 40.927 40.800 -0.018 0.000 0.956 142 D HN 0.551 nan 8.370 nan 0.000 0.448 143 D N 0.223 120.609 120.400 -0.023 0.000 2.092 143 D HA -0.113 4.526 4.640 -0.003 0.000 0.193 143 D C 2.091 178.373 176.300 -0.029 0.000 0.994 143 D CA 1.315 55.300 54.000 -0.025 0.000 0.828 143 D CB -0.707 40.078 40.800 -0.026 0.000 0.963 143 D HN 0.144 nan 8.370 nan 0.000 0.450 144 T N 0.523 115.058 114.554 -0.032 0.000 2.803 144 T HA -0.112 4.237 4.350 -0.003 0.000 0.269 144 T C 1.911 176.586 174.700 -0.041 0.000 1.052 144 T CA 1.354 63.430 62.100 -0.039 0.000 1.136 144 T CB -0.227 68.618 68.868 -0.039 0.000 0.864 144 T HN 0.214 nan 8.240 nan 0.000 0.467 145 A N 1.417 124.216 122.820 -0.034 0.000 1.897 145 A HA -0.087 4.231 4.320 -0.003 0.000 0.215 145 A C 2.079 179.642 177.584 -0.036 0.000 1.181 145 A CA 1.846 53.862 52.037 -0.035 0.000 0.620 145 A CB -0.743 18.239 19.000 -0.029 0.000 0.821 145 A HN 0.493 nan 8.150 nan 0.000 0.443 146 D N 0.030 120.411 120.400 -0.031 0.000 2.092 146 D HA -0.155 4.483 4.640 -0.003 0.000 0.193 146 D C 1.760 178.043 176.300 -0.029 0.000 0.994 146 D CA 1.649 55.633 54.000 -0.027 0.000 0.828 146 D CB -0.225 40.563 40.800 -0.020 0.000 0.963 146 D HN 0.456 nan 8.370 nan 0.000 0.450 147 I N 0.126 120.677 120.570 -0.031 0.000 2.118 147 I HA -0.300 3.869 4.170 -0.003 0.000 0.241 147 I C 2.407 178.485 176.117 -0.065 0.000 1.070 147 I CA 0.928 62.209 61.300 -0.032 0.000 1.327 147 I CB -0.364 37.609 38.000 -0.045 0.000 1.034 147 I HN 0.169 nan 8.210 nan 0.000 0.405 148 L N -0.064 121.112 121.223 -0.079 0.000 2.131 148 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 148 L C 2.589 179.401 176.870 -0.097 0.000 1.092 148 L CA 1.435 56.216 54.840 -0.098 0.000 0.759 148 L CB -0.972 41.046 42.059 -0.070 0.000 0.903 148 L HN 0.301 nan 8.230 nan 0.000 0.435 149 T N -0.121 114.389 114.554 -0.074 0.000 2.737 149 T HA -0.128 4.220 4.350 -0.003 0.000 0.265 149 T C 2.097 176.744 174.700 -0.089 0.000 1.038 149 T CA 1.215 63.272 62.100 -0.071 0.000 1.144 149 T CB -0.249 68.591 68.868 -0.048 0.000 0.866 149 T HN 0.435 nan 8.240 nan 0.000 0.434 150 A N 1.697 124.476 122.820 -0.068 0.000 1.883 150 A HA 0.068 4.386 4.320 -0.003 0.000 0.217 150 A C 2.662 180.120 177.584 -0.210 0.000 1.186 150 A CA 2.021 54.039 52.037 -0.032 0.000 0.624 150 A CB -1.213 17.839 19.000 0.086 0.000 0.822 150 A HN 0.518 nan 8.150 nan 0.000 0.444 151 A N -0.955 121.595 122.820 -0.449 0.000 1.898 151 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 151 A C 2.490 179.835 177.584 -0.400 0.000 1.181 151 A CA 2.189 53.698 52.037 -0.879 0.000 0.620 151 A CB -0.988 17.665 19.000 -0.578 0.000 0.819 151 A HN 0.618 nan 8.150 nan 0.000 0.442 152 S N -0.567 115.002 115.700 -0.218 0.000 2.353 152 S HA -0.249 4.220 4.470 -0.003 0.000 0.222 152 S C 2.197 176.678 174.600 -0.198 0.000 1.035 152 S CA 1.810 59.916 58.200 -0.157 0.000 1.025 152 S CB -0.379 62.759 63.200 -0.104 0.000 0.902 152 S HN 0.564 nan 8.310 nan 0.000 0.440 153 R N 0.716 121.111 120.500 -0.176 0.000 2.119 153 R HA -0.133 4.205 4.340 -0.003 0.000 0.246 153 R C 1.867 178.032 176.300 -0.225 0.000 1.146 153 R CA 2.200 58.207 56.100 -0.154 0.000 0.962 153 R CB -0.481 29.761 30.300 -0.097 0.000 0.863 153 R HN 0.413 nan 8.270 nan 0.000 0.442 154 D N -0.382 119.822 120.400 -0.327 0.000 2.123 154 D HA -0.087 4.552 4.640 -0.003 0.000 0.200 154 D C 1.868 177.547 176.300 -1.034 0.000 0.976 154 D CA 0.938 54.569 54.000 -0.614 0.000 0.831 154 D CB -0.036 40.468 40.800 -0.494 0.000 0.974 154 D HN 0.223 nan 8.370 nan 0.000 0.469 155 L N 0.664 121.485 121.223 -0.670 0.000 2.046 155 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 155 L C 1.849 178.566 176.870 -0.255 0.000 1.077 155 L CA 1.050 55.603 54.840 -0.478 0.000 0.747 155 L CB -0.153 41.714 42.059 -0.321 0.000 0.896 155 L HN -0.074 nan 8.230 nan 0.000 0.432 156 D N -0.329 119.948 120.400 -0.205 0.000 2.178 156 D HA -0.192 4.446 4.640 -0.003 0.000 0.202 156 D C 2.081 178.357 176.300 -0.039 0.000 0.974 156 D CA 0.971 54.913 54.000 -0.096 0.000 0.841 156 D CB 0.006 40.746 40.800 -0.099 0.000 0.953 156 D HN 0.215 nan 8.370 nan 0.000 0.478 157 K N -0.085 120.249 120.400 -0.110 0.000 2.057 157 K HA -0.075 4.244 4.320 -0.003 0.000 0.206 157 K C 2.127 178.701 176.600 -0.042 0.000 1.050 157 K CA 0.772 57.045 56.287 -0.023 0.000 0.935 157 K CB -0.181 32.270 32.500 -0.083 0.000 0.715 157 K HN 0.164 nan 8.250 nan 0.000 0.439 158 F N 0.698 120.448 119.950 -0.332 0.000 2.113 158 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 158 F C 2.354 177.915 175.800 -0.398 0.000 1.103 158 F CA -0.074 57.553 58.000 -0.622 0.000 1.248 158 F CB -0.246 38.191 39.000 -0.938 0.000 0.999 158 F HN 0.097 nan 8.300 nan 0.000 0.475 159 L N 0.558 121.796 121.223 0.025 0.000 2.013 159 L HA -0.262 4.077 4.340 -0.003 0.000 0.212 159 L C 2.197 179.150 176.870 0.138 0.000 1.073 159 L CA 1.929 56.803 54.840 0.056 0.000 0.753 159 L CB -1.185 40.929 42.059 0.092 0.000 0.890 159 L HN 0.364 nan 8.230 nan 0.000 0.432 160 W N -0.047 121.246 121.300 -0.012 0.000 2.338 160 W HA -0.256 4.402 4.660 -0.003 0.000 0.304 160 W C 2.261 178.907 176.519 0.213 0.000 1.212 160 W CA 1.867 59.243 57.345 0.052 0.000 1.264 160 W CB -0.904 28.552 29.460 -0.007 0.000 1.142 160 W HN 0.222 nan 8.180 nan 0.000 0.512 161 F N 0.220 120.048 119.950 -0.203 0.000 2.102 161 F HA -0.245 4.280 4.527 -0.003 0.000 0.298 161 F C 2.378 178.081 175.800 -0.162 0.000 1.105 161 F CA 1.339 59.132 58.000 -0.346 0.000 1.239 161 F CB -0.552 38.431 39.000 -0.029 0.000 0.991 161 F HN -0.187 nan 8.300 nan 0.000 0.474 162 I N 0.296 120.941 120.570 0.126 0.000 2.127 162 I HA -0.312 3.856 4.170 -0.003 0.000 0.241 162 I C 2.207 178.342 176.117 0.029 0.000 1.075 162 I CA 1.573 62.895 61.300 0.035 0.000 1.334 162 I CB -0.661 37.285 38.000 -0.089 0.000 1.040 162 I HN 0.172 nan 8.210 nan 0.000 0.405 163 E N 0.676 120.910 120.200 0.056 0.000 2.085 163 E HA -0.186 4.163 4.350 -0.003 0.000 0.194 163 E C 2.250 178.888 176.600 0.063 0.000 0.994 163 E CA 1.582 58.029 56.400 0.077 0.000 0.801 163 E CB -0.105 29.673 29.700 0.130 0.000 0.743 163 E HN 0.362 nan 8.360 nan 0.000 0.453 164 S N 0.802 116.523 115.700 0.035 0.000 2.500 164 S HA -0.081 4.388 4.470 -0.003 0.000 0.239 164 S C 1.216 175.797 174.600 -0.033 0.000 0.989 164 S CA 0.783 58.984 58.200 0.000 0.000 0.951 164 S CB -0.156 62.969 63.200 -0.124 0.000 0.759 164 S HN 0.256 nan 8.310 nan 0.000 0.523 165 N N 0.220 118.897 118.700 -0.039 0.000 2.299 165 N HA 0.272 5.010 4.740 -0.003 0.000 0.187 165 N C -0.226 175.281 175.510 -0.005 0.000 1.099 165 N CA 0.068 53.093 53.050 -0.042 0.000 0.867 165 N CB 0.281 38.729 38.487 -0.065 0.000 0.974 165 N HN 0.327 nan 8.380 nan 0.000 0.477 166 I N 1.900 122.479 120.570 0.015 0.000 2.436 166 I HA 0.008 4.177 4.170 -0.003 0.000 0.289 166 I C 0.675 176.807 176.117 0.026 0.000 1.083 166 I CA -0.168 61.148 61.300 0.027 0.000 1.372 166 I CB 0.527 38.549 38.000 0.037 0.000 1.408 166 I HN 0.152 nan 8.210 nan 0.000 0.516 167 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