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_J 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 0.011 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 0.009 0.000 0.612 13 N N 0.087 118.792 118.700 0.010 0.000 2.205 13 N HA 0.380 5.120 4.740 0.000 0.000 0.201 13 N C -0.202 175.315 175.510 0.011 0.000 1.128 13 N CA -0.173 52.883 53.050 0.010 0.000 0.867 13 N CB 0.544 39.035 38.487 0.006 0.000 0.996 13 N HN 0.317 nan 8.380 nan 0.000 0.503 14 L N 1.954 123.185 121.223 0.014 0.000 2.367 14 L HA 0.205 4.545 4.340 0.000 0.000 0.275 14 L C -0.440 176.449 176.870 0.031 0.000 1.129 14 L CA -0.308 54.542 54.840 0.016 0.000 0.839 14 L CB 0.644 42.712 42.059 0.016 0.000 1.133 14 L HN -0.036 nan 8.230 nan 0.000 0.453 15 L N 3.551 124.791 121.223 0.028 0.000 2.352 15 L HA 0.340 4.680 4.340 0.000 0.000 0.269 15 L C -0.320 176.592 176.870 0.070 0.000 1.034 15 L CA -0.203 54.668 54.840 0.052 0.000 0.806 15 L CB 0.694 42.773 42.059 0.033 0.000 1.244 15 L HN 0.272 nan 8.230 nan 0.000 0.447 16 Y N 0.451 120.749 120.300 -0.004 0.000 2.425 16 Y HA 0.435 4.985 4.550 0.000 0.000 0.331 16 Y C 0.142 176.039 175.900 -0.004 0.000 1.157 16 Y CA 0.536 58.633 58.100 -0.004 0.000 1.372 16 Y CB 0.890 39.348 38.460 -0.003 0.000 1.253 16 Y HN 0.629 nan 8.280 nan 0.000 0.536 17 T N 5.946 119.893 114.554 -1.011 0.000 3.012 17 T HA 0.277 4.627 4.350 0.000 0.000 0.330 17 T C 0.060 174.278 174.700 -0.804 0.000 1.321 17 T CA -0.844 60.788 62.100 -0.780 0.000 1.067 17 T CB 1.041 69.715 68.868 -0.323 0.000 1.235 17 T HN 0.836 nan 8.240 nan 0.000 0.479 18 R N 2.088 122.265 120.500 -0.539 0.000 2.357 18 R HA 0.061 4.401 4.340 0.000 0.000 0.202 18 R C 0.826 177.027 176.300 -0.165 0.000 1.047 18 R CA -0.040 55.902 56.100 -0.263 0.000 1.034 18 R CB -0.129 30.105 30.300 -0.110 0.000 0.875 18 R HN 0.385 nan 8.270 nan 0.000 0.473 19 N N 1.926 120.514 118.700 -0.187 0.000 2.427 19 N HA -0.100 4.640 4.740 0.000 0.000 0.269 19 N C 0.374 175.834 175.510 -0.084 0.000 1.235 19 N CA 0.377 53.359 53.050 -0.114 0.000 0.934 19 N CB 0.813 39.235 38.487 -0.109 0.000 1.121 19 N HN 0.028 nan 8.380 nan 0.000 0.480 20 D N 2.931 123.298 120.400 -0.054 0.000 2.230 20 D HA -0.197 4.443 4.640 0.000 0.000 0.189 20 D C 0.214 176.496 176.300 -0.029 0.000 1.006 20 D CA 1.085 55.065 54.000 -0.033 0.000 0.853 20 D CB -0.157 40.628 40.800 -0.024 0.000 0.959 20 D HN 0.381 nan 8.370 nan 0.000 0.449 21 V N 1.117 121.012 119.914 -0.031 0.000 3.035 21 V HA -0.209 3.911 4.120 0.000 0.000 0.279 21 V C 0.836 176.918 176.094 -0.020 0.000 1.460 21 V CA 0.775 63.059 62.300 -0.025 0.000 1.463 21 V CB -0.682 31.123 31.823 -0.030 0.000 0.834 21 V HN 0.439 nan 8.190 nan 0.000 0.478 22 S N 2.547 118.239 115.700 -0.013 0.000 2.560 22 S HA 0.068 4.538 4.470 0.000 0.000 0.284 22 S C 0.647 175.243 174.600 -0.007 0.000 1.327 22 S CA -0.141 58.055 58.200 -0.007 0.000 1.055 22 S CB 0.735 63.932 63.200 -0.005 0.000 0.868 22 S HN 0.738 nan 8.310 nan 0.000 0.506 23 D N 1.796 122.195 120.400 -0.001 0.000 2.311 23 D HA -0.071 4.569 4.640 0.000 0.000 0.212 23 D C 1.896 178.195 176.300 -0.002 0.000 0.972 23 D CA 1.344 55.345 54.000 0.001 0.000 0.887 23 D CB -0.192 40.613 40.800 0.009 0.000 0.915 23 D HN 0.572 nan 8.370 nan 0.000 0.497 24 S N 0.313 116.011 115.700 -0.002 0.000 2.335 24 S HA -0.184 4.286 4.470 0.000 0.000 0.216 24 S C 1.738 176.334 174.600 -0.006 0.000 1.032 24 S CA 1.123 59.321 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 0.231 nan 8.310 nan 0.000 0.434 25 E N 0.658 120.853 120.200 -0.009 0.000 2.208 25 E HA -0.062 4.288 4.350 0.000 0.000 0.193 25 E C 2.251 178.843 176.600 -0.014 0.000 0.988 25 E CA 0.645 57.038 56.400 -0.012 0.000 0.828 25 E CB -0.034 29.658 29.700 -0.014 0.000 0.763 25 E HN 0.495 nan 8.360 nan 0.000 0.478 26 K N 1.398 121.789 120.400 -0.014 0.000 1.978 26 K HA -0.167 4.154 4.320 0.000 0.000 0.214 26 K C 2.094 178.686 176.600 -0.014 0.000 1.049 26 K CA 1.430 57.706 56.287 -0.017 0.000 0.939 26 K CB -0.106 32.383 32.500 -0.017 0.000 0.721 26 K HN -0.025 nan 8.250 nan 0.000 0.441 27 K N 0.411 120.805 120.400 -0.009 0.000 2.103 27 K HA -0.161 4.159 4.320 0.000 0.000 0.207 27 K C 2.218 178.813 176.600 -0.008 0.000 1.048 27 K CA 1.342 57.625 56.287 -0.007 0.000 0.930 27 K CB -0.189 32.309 32.500 -0.003 0.000 0.716 27 K HN 0.181 nan 8.250 nan 0.000 0.444 28 A N 1.053 123.868 122.820 -0.009 0.000 1.873 28 A HA -0.145 4.175 4.320 0.000 0.000 0.215 28 A C 2.285 179.861 177.584 -0.013 0.000 1.186 28 A CA 1.992 54.023 52.037 -0.010 0.000 0.616 28 A CB -0.935 18.059 19.000 -0.010 0.000 0.823 28 A HN 0.240 nan 8.150 nan 0.000 0.442 29 T N -0.167 114.377 114.554 -0.016 0.000 2.701 29 T HA -0.116 4.234 4.350 0.000 0.000 0.263 29 T C 1.881 176.567 174.700 -0.022 0.000 1.040 29 T CA 1.564 63.651 62.100 -0.021 0.000 1.147 29 T CB -0.563 68.291 68.868 -0.024 0.000 0.865 29 T HN 0.127 nan 8.240 nan 0.000 0.426 30 V N 1.736 121.638 119.914 -0.020 0.000 2.439 30 V HA -0.188 3.932 4.120 0.000 0.000 0.253 30 V C 2.695 178.779 176.094 -0.016 0.000 1.074 30 V CA 1.704 63.992 62.300 -0.020 0.000 1.076 30 V CB -0.525 31.289 31.823 -0.015 0.000 0.664 30 V HN 0.414 nan 8.190 nan 0.000 0.461 31 E N -0.294 119.898 120.200 -0.013 0.000 2.051 31 E HA -0.126 4.224 4.350 0.000 0.000 0.189 31 E C 2.087 178.681 176.600 -0.010 0.000 0.979 31 E CA 0.895 57.289 56.400 -0.009 0.000 0.803 31 E CB -0.266 29.431 29.700 -0.006 0.000 0.761 31 E HN 0.460 nan 8.360 nan 0.000 0.451 32 L N 1.103 122.319 121.223 -0.013 0.000 1.989 32 L HA -0.173 4.167 4.340 0.000 0.000 0.211 32 L C 2.351 179.210 176.870 -0.019 0.000 1.071 32 L CA 1.599 56.430 54.840 -0.014 0.000 0.749 32 L CB -0.829 41.219 42.059 -0.018 0.000 0.890 32 L HN 0.117 nan 8.230 nan 0.000 0.431 33 L N -0.518 120.687 121.223 -0.031 0.000 1.994 33 L HA -0.238 4.103 4.340 0.000 0.000 0.208 33 L C 2.404 179.250 176.870 -0.040 0.000 1.071 33 L CA 1.525 56.336 54.840 -0.049 0.000 0.745 33 L CB -0.898 41.127 42.059 -0.056 0.000 0.892 33 L HN 0.377 nan 8.230 nan 0.000 0.431 34 N N -0.052 118.633 118.700 -0.025 0.000 2.334 34 N HA -0.224 4.516 4.740 0.000 0.000 0.187 34 N C 1.914 177.425 175.510 0.002 0.000 1.016 34 N CA 1.095 54.137 53.050 -0.013 0.000 0.879 34 N CB -0.171 38.311 38.487 -0.007 0.000 0.965 34 N HN 0.305 nan 8.380 nan 0.000 0.438 35 R N 0.611 121.114 120.500 0.005 0.000 2.073 35 R HA -0.034 4.306 4.340 0.000 0.000 0.229 35 R C 1.741 178.070 176.300 0.048 0.000 1.120 35 R CA 0.921 57.033 56.100 0.021 0.000 0.967 35 R CB 0.157 30.467 30.300 0.016 0.000 0.862 35 R HN 0.210 nan 8.270 nan 0.000 0.436 36 Q N 0.127 119.953 119.800 0.044 0.000 2.046 36 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 36 Q C 2.274 178.349 176.000 0.126 0.000 0.975 36 Q CA 1.253 57.122 55.803 0.110 0.000 0.836 36 Q CB -0.386 28.341 28.738 -0.018 0.000 0.896 36 Q HN 0.202 nan 8.270 nan 0.000 0.428 37 V N 1.677 121.590 119.914 -0.002 0.000 2.252 37 V HA -0.289 3.831 4.120 0.000 0.000 0.249 37 V C 2.408 178.551 176.094 0.081 0.000 1.056 37 V CA 1.752 64.053 62.300 0.001 0.000 1.022 37 V CB -0.663 31.146 31.823 -0.023 0.000 0.641 37 V HN 0.276 nan 8.190 nan 0.000 0.445 38 I N -0.518 120.091 120.570 0.065 0.000 2.127 38 I HA -0.356 3.814 4.170 0.000 0.000 0.241 38 I C 2.684 178.850 176.117 0.081 0.000 1.075 38 I CA 2.206 63.542 61.300 0.061 0.000 1.334 38 I CB -0.504 37.520 38.000 0.041 0.000 1.040 38 I HN 0.402 nan 8.210 nan 0.000 0.405 39 Q N 0.676 120.537 119.800 0.101 0.000 2.030 39 Q HA -0.245 4.096 4.340 0.000 0.000 0.204 39 Q C 2.296 178.327 176.000 0.052 0.000 0.986 39 Q CA 2.132 57.976 55.803 0.068 0.000 0.843 39 Q CB -0.135 28.650 28.738 0.077 0.000 0.904 39 Q HN 0.330 nan 8.270 nan 0.000 0.420 40 F N 0.566 120.479 119.950 -0.061 0.000 2.075 40 F HA -0.196 4.332 4.527 0.000 0.000 0.297 40 F C 2.178 177.948 175.800 -0.049 0.000 1.113 40 F CA 1.183 59.142 58.000 -0.068 0.000 1.218 40 F CB -0.378 38.599 39.000 -0.039 0.000 0.984 40 F HN 0.112 nan 8.300 nan 0.000 0.472 41 I N -0.131 120.543 120.570 0.174 0.000 2.194 41 I HA -0.348 3.822 4.170 0.000 0.000 0.246 41 I C 2.115 178.256 176.117 0.040 0.000 1.093 41 I CA 1.934 63.288 61.300 0.090 0.000 1.355 41 I CB -0.472 37.570 38.000 0.069 0.000 1.046 41 I HN 0.127 nan 8.210 nan 0.000 0.413 42 D N 0.599 121.013 120.400 0.024 0.000 2.149 42 D HA -0.163 4.477 4.640 0.000 0.000 0.201 42 D C 1.961 178.236 176.300 -0.041 0.000 0.972 42 D CA 0.724 54.725 54.000 0.001 0.000 0.835 42 D CB 0.065 40.869 40.800 0.006 0.000 0.966 42 D HN 0.107 nan 8.370 nan 0.000 0.476 43 L N 0.295 121.458 121.223 -0.100 0.000 2.141 43 L HA -0.084 4.256 4.340 0.000 0.000 0.209 43 L C 2.225 179.019 176.870 -0.126 0.000 1.094 43 L CA 1.861 56.585 54.840 -0.194 0.000 0.763 43 L CB -0.843 40.953 42.059 -0.439 0.000 0.908 43 L HN 0.137 nan 8.230 nan 0.000 0.437 44 S N -1.242 114.420 115.700 -0.063 0.000 2.368 44 S HA -0.167 4.303 4.470 0.000 0.000 0.224 44 S C 2.043 176.601 174.600 -0.071 0.000 1.029 44 S CA 1.313 59.496 58.200 -0.028 0.000 0.988 44 S CB -0.924 62.289 63.200 0.021 0.000 0.838 44 S HN 0.468 nan 8.310 nan 0.000 0.462 45 L N 0.758 121.948 121.223 -0.055 0.000 2.056 45 L HA 0.027 4.367 4.340 0.000 0.000 0.207 45 L C 2.634 179.418 176.870 -0.144 0.000 1.078 45 L CA 1.182 55.982 54.840 -0.065 0.000 0.749 45 L CB -0.571 41.489 42.059 0.002 0.000 0.901 45 L HN 0.306 nan 8.230 nan 0.000 0.433 46 I N -0.545 119.943 120.570 -0.136 0.000 2.226 46 I HA -0.288 3.882 4.170 0.000 0.000 0.245 46 I C 2.473 178.385 176.117 -0.343 0.000 1.100 46 I CA 1.496 62.645 61.300 -0.250 0.000 1.374 46 I CB -0.474 37.447 38.000 -0.132 0.000 1.057 46 I HN 0.279 nan 8.210 nan 0.000 0.413 47 T N 0.496 114.942 114.554 -0.179 0.000 2.746 47 T HA -0.162 4.188 4.350 0.000 0.000 0.267 47 T C 1.952 176.449 174.700 -0.339 0.000 1.039 47 T CA 1.079 63.096 62.100 -0.139 0.000 1.142 47 T CB -0.105 68.773 68.868 0.017 0.000 0.866 47 T HN 0.141 nan 8.240 nan 0.000 0.444 48 K N 0.986 121.093 120.400 -0.489 0.000 2.211 48 K HA 0.051 4.371 4.320 0.000 0.000 0.203 48 K C 2.462 178.356 176.600 -1.177 0.000 1.050 48 K CA 0.677 56.397 56.287 -0.946 0.000 0.945 48 K CB -0.256 31.600 32.500 -1.074 0.000 0.732 48 K HN 0.313 nan 8.250 nan 0.000 0.451 49 Q N 0.217 119.629 119.800 -0.647 0.000 2.050 49 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 49 Q C 2.010 177.871 176.000 -0.232 0.000 0.980 49 Q CA 1.627 57.264 55.803 -0.276 0.000 0.840 49 Q CB -0.144 28.437 28.738 -0.262 0.000 0.898 49 Q HN 0.267 nan 8.270 nan 0.000 0.424 50 A N -0.276 122.303 122.820 -0.402 0.000 1.898 50 A HA -0.223 4.098 4.320 0.000 0.000 0.216 50 A C 1.901 179.297 177.584 -0.313 0.000 1.181 50 A CA 1.856 53.632 52.037 -0.434 0.000 0.620 50 A CB -0.925 17.927 19.000 -0.247 0.000 0.819 50 A HN 0.534 nan 8.150 nan 0.000 0.442 51 H N -1.168 117.674 119.070 -0.380 0.000 2.265 51 H HA -0.240 4.316 4.556 0.000 0.000 0.293 51 H C 1.851 177.208 175.328 0.048 0.000 1.089 51 H CA 2.803 58.670 56.048 -0.301 0.000 1.244 51 H CB -0.254 29.147 29.762 -0.601 0.000 1.355 51 H HN 0.645 nan 8.280 nan 0.000 0.485 52 W N 0.287 121.627 121.300 0.067 0.000 2.418 52 W HA 0.015 4.675 4.660 0.000 0.000 0.292 52 W C 1.345 177.903 176.519 0.066 0.000 1.213 52 W CA 0.593 57.973 57.345 0.057 0.000 1.283 52 W CB -0.594 28.926 29.460 0.099 0.000 1.119 52 W HN 0.356 nan 8.180 nan 0.000 0.542 53 N N 0.365 119.233 118.700 0.280 0.000 2.270 53 N HA 0.049 4.789 4.740 0.000 0.000 0.198 53 N C 0.676 176.355 175.510 0.281 0.000 1.117 53 N CA 0.212 53.430 53.050 0.280 0.000 0.845 53 N CB 0.092 38.783 38.487 0.340 0.000 0.980 53 N HN 0.219 nan 8.380 nan 0.000 0.486 54 M N -0.061 119.610 119.600 0.119 0.000 2.247 54 M HA 0.453 4.933 4.480 0.000 0.000 0.326 54 M C -0.302 176.139 176.300 0.236 0.000 1.134 54 M CA -0.077 55.371 55.300 0.248 0.000 1.136 54 M CB 1.223 33.928 32.600 0.176 0.000 1.454 54 M HN -0.226 nan 8.290 nan 0.000 0.467 55 R N 0.284 120.908 120.500 0.206 0.000 2.692 55 R HA 0.815 5.155 4.340 0.000 0.000 0.269 55 R C -0.595 175.753 176.300 0.079 0.000 1.030 55 R CA -0.377 55.714 56.100 -0.015 0.000 0.882 55 R CB 2.051 32.302 30.300 -0.080 0.000 1.250 55 R HN 1.169 nan 8.270 nan 0.000 0.465 56 G N 0.343 109.153 108.800 0.018 0.000 2.396 56 G HA2 0.175 4.135 3.960 0.000 0.000 0.254 56 G HA3 0.175 4.135 3.960 0.000 0.000 0.254 56 G C -1.039 173.915 174.900 0.091 0.000 1.248 56 G CA -0.540 44.593 45.100 0.054 0.000 1.033 56 G HN 0.798 nan 8.290 nan 0.000 0.502 57 A N -0.248 122.615 122.820 0.071 0.000 2.540 57 A HA 0.517 4.837 4.320 0.000 0.000 0.239 57 A C 1.340 178.972 177.584 0.081 0.000 1.061 57 A CA 1.669 53.744 52.037 0.064 0.000 0.758 57 A CB -0.502 18.523 19.000 0.041 0.000 0.991 57 A HN 2.313 nan 8.150 nan 0.000 0.502 58 N N 0.572 119.312 118.700 0.067 0.000 2.741 58 N HA -0.237 4.503 4.740 0.000 0.000 0.250 58 N C 0.470 176.014 175.510 0.056 0.000 1.115 58 N CA 0.799 53.871 53.050 0.036 0.000 0.724 58 N CB -1.122 37.366 38.487 0.002 0.000 1.090 58 N HN 0.795 nan 8.380 nan 0.000 0.558 59 F N 0.950 120.888 119.950 -0.020 0.000 2.010 59 F HA -0.220 4.308 4.527 0.000 0.000 0.296 59 F C 2.224 178.015 175.800 -0.015 0.000 1.146 59 F CA 1.983 59.971 58.000 -0.020 0.000 1.181 59 F CB -0.502 38.472 39.000 -0.043 0.000 0.965 59 F HN 0.188 nan 8.300 nan 0.000 0.480 60 I N 1.304 121.617 120.570 -0.429 0.000 2.145 60 I HA -0.343 3.827 4.170 0.000 0.000 0.244 60 I C 2.467 178.387 176.117 -0.328 0.000 1.075 60 I CA 1.856 62.858 61.300 -0.496 0.000 1.332 60 I CB -1.249 36.680 38.000 -0.119 0.000 1.033 60 I HN 0.356 nan 8.210 nan 0.000 0.410 61 A N -0.768 121.924 122.820 -0.213 0.000 1.877 61 A HA -0.165 4.155 4.320 0.000 0.000 0.216 61 A C 2.381 179.817 177.584 -0.247 0.000 1.186 61 A CA 2.284 54.200 52.037 -0.201 0.000 0.620 61 A CB -1.215 17.687 19.000 -0.163 0.000 0.822 61 A HN 0.337 nan 8.150 nan 0.000 0.443 62 V N -0.563 119.211 119.914 -0.232 0.000 2.379 62 V HA -0.228 3.892 4.120 0.000 0.000 0.245 62 V C 2.429 178.372 176.094 -0.251 0.000 1.044 62 V CA 2.329 64.496 62.300 -0.222 0.000 1.036 62 V CB -1.052 30.698 31.823 -0.121 0.000 0.664 62 V HN 0.864 nan 8.190 nan 0.000 0.453 63 H N 1.122 119.917 119.070 -0.460 0.000 2.289 63 H HA -0.220 4.336 4.556 0.000 0.000 0.296 63 H C 2.231 177.430 175.328 -0.214 0.000 1.091 63 H CA 2.538 58.303 56.048 -0.472 0.000 1.274 63 H CB -0.027 29.120 29.762 -1.025 0.000 1.364 63 H HN 0.542 nan 8.280 nan 0.000 0.490 64 E N -0.226 119.797 120.200 -0.294 0.000 2.107 64 E HA -0.154 4.196 4.350 0.000 0.000 0.191 64 E C 2.405 178.783 176.600 -0.371 0.000 0.982 64 E CA 0.887 57.115 56.400 -0.286 0.000 0.809 64 E CB -0.142 29.448 29.700 -0.183 0.000 0.756 64 E HN 0.552 nan 8.360 nan 0.000 0.459 65 M N 1.003 120.352 119.600 -0.420 0.000 2.144 65 M HA -0.212 4.268 4.480 0.000 0.000 0.260 65 M C 1.976 177.729 176.300 -0.912 0.000 1.067 65 M CA 1.486 56.410 55.300 -0.626 0.000 1.095 65 M CB -0.019 32.223 32.600 -0.597 0.000 1.365 65 M HN 0.122 nan 8.290 nan 0.000 0.406 66 L N -0.215 120.620 121.223 -0.647 0.000 2.083 66 L HA -0.246 4.094 4.340 0.000 0.000 0.209 66 L C 1.955 178.539 176.870 -0.476 0.000 1.083 66 L CA 1.149 55.671 54.840 -0.529 0.000 0.752 66 L CB -1.064 40.836 42.059 -0.266 0.000 0.899 66 L HN 0.290 nan 8.230 nan 0.000 0.433 67 D N 0.229 120.328 120.400 -0.502 0.000 2.182 67 D HA -0.136 4.504 4.640 0.000 0.000 0.201 67 D C 2.088 178.200 176.300 -0.314 0.000 0.986 67 D CA 1.392 55.126 54.000 -0.444 0.000 0.847 67 D CB -0.179 40.368 40.800 -0.421 0.000 0.942 67 D HN 0.363 nan 8.370 nan 0.000 0.467 68 G N -0.022 108.541 108.800 -0.396 0.000 2.404 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 68 G C 1.334 176.109 174.900 -0.207 0.000 1.174 68 G CA 0.192 45.105 45.100 -0.312 0.000 0.780 68 G HN 0.146 nan 8.290 nan 0.000 0.537 69 F N 0.932 120.664 119.950 -0.363 0.000 2.102 69 F HA 0.064 4.591 4.527 0.000 0.000 0.298 69 F C 2.626 178.426 175.800 -0.000 0.000 1.105 69 F CA 0.903 58.671 58.000 -0.386 0.000 1.239 69 F CB -0.951 37.852 39.000 -0.329 0.000 0.991 69 F HN 0.072 nan 8.300 nan 0.000 0.474 70 R N 0.120 120.690 120.500 0.118 0.000 2.103 70 R HA -0.178 4.162 4.340 0.000 0.000 0.242 70 R C 2.054 178.403 176.300 0.082 0.000 1.142 70 R CA 2.194 58.334 56.100 0.066 0.000 0.960 70 R CB -0.593 29.655 30.300 -0.086 0.000 0.858 70 R HN 0.237 nan 8.270 nan 0.000 0.439 71 T N 0.613 115.193 114.554 0.042 0.000 2.674 71 T HA -0.137 4.213 4.350 0.000 0.000 0.265 71 T C 1.832 176.596 174.700 0.107 0.000 1.039 71 T CA 1.567 63.694 62.100 0.045 0.000 1.150 71 T CB -0.371 68.501 68.868 0.007 0.000 0.864 71 T HN 0.494 nan 8.240 nan 0.000 0.427 72 A N 1.108 124.054 122.820 0.210 0.000 1.902 72 A HA -0.029 4.291 4.320 0.000 0.000 0.217 72 A C 2.229 180.011 177.584 0.330 0.000 1.181 72 A CA 1.190 53.393 52.037 0.278 0.000 0.623 72 A CB -0.885 18.475 19.000 0.600 0.000 0.818 72 A HN 0.335 nan 8.150 nan 0.000 0.443 73 L N 0.020 121.495 121.223 0.420 0.000 1.990 73 L HA -0.196 4.144 4.340 0.000 0.000 0.213 73 L C 2.410 179.465 176.870 0.308 0.000 1.072 73 L CA 1.894 56.990 54.840 0.426 0.000 0.755 73 L CB -0.611 41.629 42.059 0.303 0.000 0.889 73 L HN 0.454 nan 8.230 nan 0.000 0.432 74 I N -0.921 119.753 120.570 0.174 0.000 2.493 74 I HA -0.260 3.910 4.170 0.000 0.000 0.254 74 I C 1.899 178.041 176.117 0.042 0.000 1.160 74 I CA 0.876 62.234 61.300 0.096 0.000 1.445 74 I CB -0.461 37.573 38.000 0.056 0.000 1.086 74 I HN 0.308 nan 8.210 nan 0.000 0.433 75 D N 0.008 120.412 120.400 0.006 0.000 2.097 75 D HA -0.160 4.480 4.640 0.000 0.000 0.197 75 D C 2.133 178.364 176.300 -0.116 0.000 0.984 75 D CA 1.276 55.224 54.000 -0.087 0.000 0.826 75 D CB -0.363 40.336 40.800 -0.168 0.000 0.973 75 D HN 0.381 nan 8.370 nan 0.000 0.460 76 H N 0.823 119.889 119.070 -0.006 0.000 2.321 76 H HA -0.050 4.506 4.556 0.000 0.000 0.300 76 H C 2.403 177.592 175.328 -0.232 0.000 1.087 76 H CA 0.477 56.457 56.048 -0.113 0.000 1.319 76 H CB -0.551 29.151 29.762 -0.099 0.000 1.379 76 H HN 0.143 nan 8.280 nan 0.000 0.501 77 L N 0.665 121.848 121.223 -0.067 0.000 1.990 77 L HA -0.213 4.127 4.340 0.000 0.000 0.213 77 L C 2.368 179.185 176.870 -0.088 0.000 1.072 77 L CA 2.006 56.768 54.840 -0.130 0.000 0.755 77 L CB -0.338 41.734 42.059 0.022 0.000 0.889 77 L HN 0.226 nan 8.230 nan 0.000 0.432 78 D N -1.225 119.148 120.400 -0.046 0.000 2.144 78 D HA -0.192 4.448 4.640 0.000 0.000 0.199 78 D C 1.803 178.073 176.300 -0.051 0.000 0.984 78 D CA 1.896 55.872 54.000 -0.040 0.000 0.834 78 D CB 0.240 41.023 40.800 -0.028 0.000 0.955 78 D HN 0.435 nan 8.370 nan 0.000 0.465 79 T N 0.546 115.064 114.554 -0.060 0.000 2.746 79 T HA -0.112 4.238 4.350 0.000 0.000 0.267 79 T C 2.147 176.807 174.700 -0.068 0.000 1.039 79 T CA 1.067 63.134 62.100 -0.055 0.000 1.142 79 T CB -0.066 68.778 68.868 -0.041 0.000 0.866 79 T HN 0.213 nan 8.240 nan 0.000 0.444 80 M N 0.893 120.430 119.600 -0.104 0.000 2.099 80 M HA 0.028 4.508 4.480 0.000 0.000 0.262 80 M C 2.916 179.164 176.300 -0.087 0.000 1.067 80 M CA 1.457 56.685 55.300 -0.120 0.000 1.124 80 M CB -0.527 31.949 32.600 -0.207 0.000 1.353 80 M HN 0.291 nan 8.290 nan 0.000 0.410 81 A N 0.663 123.435 122.820 -0.080 0.000 1.892 81 A HA -0.213 4.107 4.320 0.000 0.000 0.218 81 A C 1.916 179.475 177.584 -0.042 0.000 1.188 81 A CA 2.013 54.019 52.037 -0.052 0.000 0.631 81 A CB -0.838 18.138 19.000 -0.040 0.000 0.822 81 A HN 0.564 nan 8.150 nan 0.000 0.447 82 E N -1.306 118.869 120.200 -0.041 0.000 2.268 82 E HA -0.167 4.183 4.350 0.000 0.000 0.195 82 E C 2.182 178.759 176.600 -0.037 0.000 0.995 82 E CA 0.838 57.217 56.400 -0.035 0.000 0.836 82 E CB -0.058 29.623 29.700 -0.032 0.000 0.763 82 E HN 0.445 nan 8.360 nan 0.000 0.491 83 R N 1.334 121.808 120.500 -0.044 0.000 2.090 83 R HA -0.027 4.313 4.340 0.000 0.000 0.228 83 R C 1.887 178.162 176.300 -0.040 0.000 1.110 83 R CA 1.539 57.613 56.100 -0.043 0.000 0.973 83 R CB -0.639 29.632 30.300 -0.049 0.000 0.869 83 R HN 0.126 nan 8.270 nan 0.000 0.440 84 A N -0.130 122.666 122.820 -0.040 0.000 1.858 84 A HA -0.080 4.240 4.320 0.000 0.000 0.216 84 A C 2.288 179.854 177.584 -0.030 0.000 1.190 84 A CA 1.767 53.783 52.037 -0.034 0.000 0.617 84 A CB -0.877 18.104 19.000 -0.032 0.000 0.827 84 A HN 0.148 nan 8.150 nan 0.000 0.443 85 V N 0.098 119.995 119.914 -0.029 0.000 2.453 85 V HA -0.357 3.763 4.120 0.000 0.000 0.252 85 V C 2.610 178.684 176.094 -0.033 0.000 1.068 85 V CA 2.337 64.621 62.300 -0.026 0.000 1.070 85 V CB -1.036 30.773 31.823 -0.022 0.000 0.664 85 V HN 0.637 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 -0.078 4.262 4.340 0.000 0.000 0.202 86 Q C 1.923 177.892 176.000 -0.052 0.000 0.977 86 Q CA 1.285 57.061 55.803 -0.044 0.000 0.850 86 Q CB -0.136 28.578 28.738 -0.042 0.000 0.901 86 Q HN 0.551 nan 8.270 nan 0.000 0.429 87 L N -0.828 120.368 121.223 -0.045 0.000 2.627 87 L HA 0.152 4.492 4.340 0.000 0.000 0.232 87 L C 1.025 177.869 176.870 -0.043 0.000 1.150 87 L CA 0.405 55.218 54.840 -0.046 0.000 0.917 87 L CB -0.064 41.973 42.059 -0.037 0.000 1.104 87 L HN 0.464 nan 8.230 nan 0.000 0.445 88 G N -0.605 108.170 108.800 -0.041 0.000 2.195 88 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 88 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 88 G C 0.650 175.542 174.900 -0.015 0.000 0.984 88 G CA -0.158 44.925 45.100 -0.029 0.000 0.633 88 G HN 0.508 nan 8.290 nan 0.000 0.525 89 G N -1.056 107.734 108.800 -0.017 0.000 2.525 89 G HA2 0.562 4.522 3.960 0.000 0.000 0.276 89 G HA3 0.562 4.522 3.960 0.000 0.000 0.276 89 G C -0.353 174.542 174.900 -0.009 0.000 1.388 89 G CA 0.321 45.414 45.100 -0.011 0.000 1.050 89 G HN 1.071 nan 8.290 nan 0.000 0.520 90 V N 0.288 120.198 119.914 -0.007 0.000 2.482 90 V HA 0.572 4.692 4.120 0.000 0.000 0.295 90 V C 0.465 176.555 176.094 -0.006 0.000 1.026 90 V CA -0.755 61.542 62.300 -0.005 0.000 0.856 90 V CB 1.127 32.951 31.823 0.000 0.000 1.001 90 V HN 1.075 nan 8.190 nan 0.000 0.424 91 A N 6.567 129.382 122.820 -0.008 0.000 2.492 91 A HA 0.626 4.946 4.320 0.000 0.000 0.254 91 A C -0.377 177.206 177.584 -0.003 0.000 1.091 91 A CA 0.127 52.158 52.037 -0.010 0.000 0.768 91 A CB -0.074 18.919 19.000 -0.013 0.000 1.028 91 A HN 0.807 nan 8.150 nan 0.000 0.498 92 L N 3.186 124.409 121.223 -0.001 0.000 2.294 92 L HA 0.596 4.936 4.340 0.000 0.000 0.283 92 L C 0.970 177.846 176.870 0.010 0.000 1.015 92 L CA -0.075 54.769 54.840 0.006 0.000 0.831 92 L CB 1.779 43.842 42.059 0.007 0.000 1.217 92 L HN 0.873 nan 8.230 nan 0.000 0.420 93 G N 0.598 109.406 108.800 0.013 0.000 4.765 93 G HA2 0.073 4.033 3.960 0.000 0.000 0.276 93 G HA3 0.073 4.033 3.960 0.000 0.000 0.276 93 G C 0.309 175.223 174.900 0.023 0.000 0.986 93 G CA -0.002 45.109 45.100 0.019 0.000 0.755 93 G HN 0.510 nan 8.290 nan 0.000 0.391 94 T N -2.890 111.677 114.554 0.021 0.000 2.860 94 T HA 0.287 4.637 4.350 0.000 0.000 0.299 94 T C 1.532 176.248 174.700 0.026 0.000 1.045 94 T CA 0.701 62.814 62.100 0.022 0.000 1.071 94 T CB 1.755 70.634 68.868 0.019 0.000 0.985 94 T HN -0.061 nan 8.240 nan 0.000 0.537 95 T N 0.811 115.382 114.554 0.029 0.000 2.803 95 T HA -0.170 4.180 4.350 0.000 0.000 0.269 95 T C 1.913 176.631 174.700 0.030 0.000 1.052 95 T CA 1.713 63.832 62.100 0.033 0.000 1.136 95 T CB -0.463 68.427 68.868 0.035 0.000 0.864 95 T HN 0.663 nan 8.240 nan 0.000 0.467 96 Q N 0.722 120.538 119.800 0.026 0.000 1.967 96 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 96 Q C 2.542 178.555 176.000 0.022 0.000 0.985 96 Q CA 1.355 57.172 55.803 0.023 0.000 0.839 96 Q CB -1.390 27.360 28.738 0.020 0.000 0.906 96 Q HN 0.484 nan 8.270 nan 0.000 0.423 97 V N 1.910 121.837 119.914 0.021 0.000 2.453 97 V HA -0.246 3.874 4.120 0.000 0.000 0.252 97 V C 2.450 178.557 176.094 0.023 0.000 1.068 97 V CA 1.377 63.689 62.300 0.020 0.000 1.070 97 V CB -0.618 31.216 31.823 0.018 0.000 0.664 97 V HN 0.250 nan 8.190 nan 0.000 0.461 98 I N 0.253 120.838 120.570 0.026 0.000 2.162 98 I HA -0.214 3.956 4.170 0.000 0.000 0.238 98 I C 2.364 178.498 176.117 0.029 0.000 1.076 98 I CA 1.830 63.148 61.300 0.029 0.000 1.353 98 I CB -1.696 36.324 38.000 0.034 0.000 1.063 98 I HN 0.485 nan 8.210 nan 0.000 0.408 99 N N 1.047 119.765 118.700 0.031 0.000 2.036 99 N HA -0.195 4.545 4.740 0.000 0.000 0.195 99 N C 1.256 176.782 175.510 0.027 0.000 1.037 99 N CA 1.842 54.910 53.050 0.032 0.000 0.855 99 N CB 0.072 38.579 38.487 0.032 0.000 1.033 99 N HN 0.352 nan 8.380 nan 0.000 0.423 100 S N -0.842 114.872 115.700 0.023 0.000 2.815 100 S HA 0.245 4.715 4.470 0.000 0.000 0.254 100 S C 0.439 175.050 174.600 0.018 0.000 1.197 100 S CA -0.233 57.979 58.200 0.020 0.000 1.216 100 S CB 0.531 63.742 63.200 0.018 0.000 0.871 100 S HN 0.249 nan 8.310 nan 0.000 0.473 101 K N -0.373 120.038 120.400 0.020 0.000 2.400 101 K HA 0.046 4.366 4.320 0.000 0.000 0.155 101 K C 0.312 176.923 176.600 0.019 0.000 1.954 101 K CA 0.340 56.638 56.287 0.018 0.000 1.203 101 K CB -0.093 32.418 32.500 0.018 0.000 2.000 101 K HN 0.434 nan 8.250 nan 0.000 0.532 102 T N 5.381 119.947 114.554 0.021 0.000 2.831 102 T HA 0.071 4.421 4.350 0.000 0.000 0.291 102 T C -1.592 173.117 174.700 0.015 0.000 0.981 102 T CA -0.685 61.427 62.100 0.020 0.000 1.174 102 T CB 0.661 69.543 68.868 0.024 0.000 0.929 102 T HN -0.033 nan 8.240 nan 0.000 0.532 103 P HA 0.182 nan 4.420 nan 0.000 0.255 103 P C -0.243 177.060 177.300 0.005 0.000 1.301 103 P CA 0.077 63.180 63.100 0.005 0.000 0.817 103 P CB 0.085 31.785 31.700 0.000 0.000 1.259 104 L N 0.482 121.711 121.223 0.010 0.000 2.282 104 L HA 0.338 4.678 4.340 0.000 0.000 0.288 104 L C 0.666 177.559 176.870 0.038 0.000 1.033 104 L CA -0.953 53.899 54.840 0.020 0.000 0.807 104 L CB 1.518 43.587 42.059 0.017 0.000 1.209 104 L HN -0.238 nan 8.230 nan 0.000 0.423 105 K N 2.190 122.613 120.400 0.038 0.000 2.436 105 K HA 0.042 4.362 4.320 0.000 0.000 0.282 105 K C 0.477 177.113 176.600 0.060 0.000 1.044 105 K CA -0.037 56.271 56.287 0.036 0.000 1.028 105 K CB 0.691 33.203 32.500 0.019 0.000 0.919 105 K HN 0.555 nan 8.250 nan 0.000 0.474 106 S N 3.206 118.943 115.700 0.061 0.000 2.711 106 S HA -0.204 4.266 4.470 0.000 0.000 0.320 106 S C -0.459 174.208 174.600 0.111 0.000 1.240 106 S CA -0.042 58.212 58.200 0.090 0.000 1.034 106 S CB 0.039 63.279 63.200 0.066 0.000 0.741 106 S HN 0.379 nan 8.310 nan 0.000 0.496 107 Y N 6.859 127.185 120.300 0.043 0.000 2.335 107 Y HA 0.360 4.910 4.550 0.000 0.000 0.331 107 Y C -1.647 174.280 175.900 0.045 0.000 1.094 107 Y CA -1.982 56.149 58.100 0.052 0.000 1.253 107 Y CB 0.683 39.190 38.460 0.078 0.000 1.203 107 Y HN 0.534 nan 8.280 nan 0.000 0.508 108 P HA -0.030 nan 4.420 nan 0.000 0.262 108 P C -0.220 177.089 177.300 0.014 0.000 1.199 108 P CA 0.530 63.536 63.100 -0.156 0.000 0.763 108 P CB 0.623 32.144 31.700 -0.298 0.000 0.790 109 L N 2.472 123.734 121.223 0.066 0.000 2.688 109 L HA 0.091 4.431 4.340 0.000 0.000 0.234 109 L C 1.160 178.049 176.870 0.032 0.000 1.192 109 L CA 0.318 55.227 54.840 0.115 0.000 0.984 109 L CB -0.596 41.532 42.059 0.116 0.000 1.232 109 L HN 0.409 nan 8.230 nan 0.000 0.465 110 D N 0.162 120.526 120.400 -0.060 0.000 2.510 110 D HA 0.055 4.695 4.640 0.000 0.000 0.234 110 D C 0.742 176.855 176.300 -0.311 0.000 1.178 110 D CA -0.211 53.714 54.000 -0.124 0.000 0.816 110 D CB 0.189 40.964 40.800 -0.041 0.000 1.143 110 D HN 0.357 nan 8.370 nan 0.000 0.526 111 I N -1.166 119.198 120.570 -0.343 0.000 2.779 111 I HA 0.250 4.421 4.170 0.000 0.000 0.285 111 I C 0.577 176.360 176.117 -0.558 0.000 1.134 111 I CA -0.176 60.875 61.300 -0.416 0.000 1.398 111 I CB 0.819 38.511 38.000 -0.513 0.000 1.404 111 I HN -0.189 nan 8.210 nan 0.000 0.587 112 H N 2.144 121.197 119.070 -0.029 0.000 2.602 112 H HA 0.155 4.711 4.556 0.000 0.000 0.222 112 H C 0.214 175.655 175.328 0.188 0.000 0.886 112 H CA -0.166 55.973 56.048 0.152 0.000 1.008 112 H CB -0.027 29.792 29.762 0.094 0.000 1.380 112 H HN 0.710 nan 8.280 nan 0.000 0.417 113 N N 1.410 120.226 118.700 0.194 0.000 2.395 113 N HA -0.070 4.670 4.740 0.000 0.000 0.246 113 N C 1.424 177.069 175.510 0.225 0.000 1.246 113 N CA 0.271 53.419 53.050 0.163 0.000 0.879 113 N CB 1.108 39.646 38.487 0.084 0.000 1.098 113 N HN -0.173 nan 8.380 nan 0.000 0.444 114 V N 2.038 122.079 119.914 0.212 0.000 2.255 114 V HA -0.255 3.865 4.120 0.000 0.000 0.247 114 V C 2.200 178.398 176.094 0.172 0.000 1.051 114 V CA 1.614 64.048 62.300 0.223 0.000 1.018 114 V CB -0.692 31.232 31.823 0.168 0.000 0.641 114 V HN 0.715 nan 8.190 nan 0.000 0.445 115 Q N -0.320 119.546 119.800 0.109 0.000 2.181 115 Q HA -0.226 4.114 4.340 0.000 0.000 0.205 115 Q C 2.001 178.039 176.000 0.063 0.000 0.980 115 Q CA 1.691 57.538 55.803 0.074 0.000 0.862 115 Q CB -0.595 28.172 28.738 0.049 0.000 0.905 115 Q HN 0.655 nan 8.270 nan 0.000 0.429 116 D N -0.189 120.237 120.400 0.042 0.000 2.078 116 D HA -0.141 4.499 4.640 0.000 0.000 0.193 116 D C 1.911 178.199 176.300 -0.020 0.000 0.990 116 D CA 1.036 55.013 54.000 -0.038 0.000 0.827 116 D CB -0.375 40.348 40.800 -0.128 0.000 0.975 116 D HN 0.361 nan 8.370 nan 0.000 0.451 117 H N -0.056 119.071 119.070 0.095 0.000 2.352 117 H HA -0.100 4.456 4.556 0.000 0.000 0.299 117 H C 2.245 177.669 175.328 0.159 0.000 1.097 117 H CA 0.628 56.787 56.048 0.186 0.000 1.311 117 H CB -0.325 29.569 29.762 0.221 0.000 1.377 117 H HN 0.075 nan 8.280 nan 0.000 0.504 118 L N 1.364 122.722 121.223 0.224 0.000 2.013 118 L HA -0.203 4.137 4.340 0.000 0.000 0.212 118 L C 2.382 179.314 176.870 0.103 0.000 1.073 118 L CA 1.738 56.657 54.840 0.132 0.000 0.753 118 L CB -0.500 41.612 42.059 0.088 0.000 0.890 118 L HN 0.136 nan 8.230 nan 0.000 0.432 119 K N -1.101 119.346 120.400 0.079 0.000 2.026 119 K HA -0.152 4.169 4.320 0.000 0.000 0.208 119 K C 1.970 178.608 176.600 0.062 0.000 1.048 119 K CA 1.170 57.488 56.287 0.053 0.000 0.929 119 K CB -0.163 32.350 32.500 0.022 0.000 0.713 119 K HN 0.236 nan 8.250 nan 0.000 0.439 120 E N 1.106 121.340 120.200 0.056 0.000 2.085 120 E HA -0.177 4.173 4.350 0.000 0.000 0.194 120 E C 2.154 178.884 176.600 0.217 0.000 0.994 120 E CA 1.097 57.524 56.400 0.044 0.000 0.801 120 E CB -0.260 29.342 29.700 -0.163 0.000 0.743 120 E HN 0.292 nan 8.360 nan 0.000 0.453 121 L N 0.506 121.911 121.223 0.302 0.000 2.017 121 L HA -0.171 4.169 4.340 0.000 0.000 0.208 121 L C 2.604 179.609 176.870 0.226 0.000 1.073 121 L CA 1.203 56.228 54.840 0.309 0.000 0.745 121 L CB -0.611 41.551 42.059 0.173 0.000 0.894 121 L HN 0.068 nan 8.230 nan 0.000 0.432 122 A N -0.021 122.868 122.820 0.115 0.000 1.927 122 A HA -0.293 4.027 4.320 0.000 0.000 0.220 122 A C 1.897 179.554 177.584 0.122 0.000 1.185 122 A CA 2.357 54.447 52.037 0.088 0.000 0.639 122 A CB -0.631 18.406 19.000 0.062 0.000 0.820 122 A HN 0.411 nan 8.150 nan 0.000 0.451 123 D N -0.668 119.800 120.400 0.113 0.000 2.077 123 D HA -0.111 4.529 4.640 0.000 0.000 0.196 123 D C 2.248 178.607 176.300 0.099 0.000 0.986 123 D CA 1.123 55.175 54.000 0.087 0.000 0.829 123 D CB -0.354 40.482 40.800 0.059 0.000 0.983 123 D HN 0.261 nan 8.370 nan 0.000 0.453 124 R N 0.116 120.700 120.500 0.141 0.000 2.091 124 R HA -0.145 4.195 4.340 0.000 0.000 0.238 124 R C 2.397 178.724 176.300 0.044 0.000 1.136 124 R CA 0.844 57.005 56.100 0.101 0.000 0.959 124 R CB -1.241 29.152 30.300 0.156 0.000 0.856 124 R HN 0.377 nan 8.270 nan 0.000 0.437 125 Y N 1.116 121.400 120.300 -0.028 0.000 2.181 125 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 125 Y C 2.601 178.449 175.900 -0.087 0.000 1.146 125 Y CA 1.283 59.333 58.100 -0.083 0.000 1.164 125 Y CB -0.658 37.756 38.460 -0.077 0.000 0.982 125 Y HN 0.127 nan 8.280 nan 0.000 0.515 126 A N 0.167 123.051 122.820 0.107 0.000 1.908 126 A HA -0.201 4.119 4.320 0.000 0.000 0.218 126 A C 2.280 179.859 177.584 -0.008 0.000 1.181 126 A CA 1.906 53.968 52.037 0.042 0.000 0.627 126 A CB -1.090 17.939 19.000 0.048 0.000 0.818 126 A HN 0.476 nan 8.150 nan 0.000 0.445 127 I N -0.431 120.129 120.570 -0.016 0.000 2.099 127 I HA -0.253 3.917 4.170 0.000 0.000 0.239 127 I C 2.392 178.463 176.117 -0.078 0.000 1.066 127 I CA 1.622 62.899 61.300 -0.037 0.000 1.324 127 I CB -0.514 37.468 38.000 -0.031 0.000 1.037 127 I HN 0.179 nan 8.210 nan 0.000 0.401 128 V N 1.093 120.920 119.914 -0.146 0.000 2.332 128 V HA -0.309 3.811 4.120 0.000 0.000 0.248 128 V C 2.681 178.654 176.094 -0.201 0.000 1.055 128 V CA 1.965 64.128 62.300 -0.229 0.000 1.038 128 V CB -1.232 30.315 31.823 -0.459 0.000 0.651 128 V HN 0.513 nan 8.190 nan 0.000 0.450 129 A N 0.680 123.394 122.820 -0.176 0.000 1.851 129 A HA -0.294 4.026 4.320 0.000 0.000 0.216 129 A C 2.082 179.618 177.584 -0.080 0.000 1.195 129 A CA 2.418 54.377 52.037 -0.130 0.000 0.622 129 A CB -0.983 17.968 19.000 -0.082 0.000 0.831 129 A HN 0.680 nan 8.150 nan 0.000 0.444 130 N N -0.464 118.202 118.700 -0.056 0.000 2.104 130 N HA -0.206 4.534 4.740 0.000 0.000 0.190 130 N C 1.615 177.104 175.510 -0.034 0.000 1.024 130 N CA 1.240 54.267 53.050 -0.038 0.000 0.853 130 N CB -0.209 38.263 38.487 -0.026 0.000 1.008 130 N HN 0.605 nan 8.380 nan 0.000 0.424 131 D N 1.050 121.429 120.400 -0.036 0.000 2.078 131 D HA -0.116 4.524 4.640 0.000 0.000 0.193 131 D C 1.947 178.241 176.300 -0.010 0.000 0.990 131 D CA 0.670 54.657 54.000 -0.021 0.000 0.827 131 D CB -0.493 40.296 40.800 -0.019 0.000 0.975 131 D HN -0.026 nan 8.370 nan 0.000 0.451 132 V N 0.638 120.551 119.914 -0.002 0.000 2.469 132 V HA -0.214 3.906 4.120 0.000 0.000 0.251 132 V C 2.656 178.744 176.094 -0.009 0.000 1.064 132 V CA 2.369 64.685 62.300 0.028 0.000 1.066 132 V CB -0.490 31.393 31.823 0.100 0.000 0.667 132 V HN 0.204 nan 8.190 nan 0.000 0.461 133 R N -0.276 120.207 120.500 -0.029 0.000 2.092 133 R HA -0.134 4.206 4.340 0.000 0.000 0.231 133 R C 2.328 178.610 176.300 -0.030 0.000 1.119 133 R CA 1.719 57.796 56.100 -0.038 0.000 0.970 133 R CB -0.173 30.099 30.300 -0.046 0.000 0.864 133 R HN 0.488 nan 8.270 nan 0.000 0.440 134 K N -0.444 119.942 120.400 -0.023 0.000 2.228 134 K HA 0.043 4.363 4.320 0.000 0.000 0.202 134 K C 1.894 178.484 176.600 -0.017 0.000 1.051 134 K CA 0.851 57.126 56.287 -0.020 0.000 0.960 134 K CB 0.121 32.611 32.500 -0.016 0.000 0.743 134 K HN 0.181 nan 8.250 nan 0.000 0.458 135 A N 1.548 124.359 122.820 -0.014 0.000 2.125 135 A HA -0.105 4.215 4.320 0.000 0.000 0.219 135 A C 1.965 179.537 177.584 -0.020 0.000 1.156 135 A CA 0.955 52.984 52.037 -0.013 0.000 0.671 135 A CB -0.585 18.412 19.000 -0.005 0.000 0.794 135 A HN 0.153 nan 8.150 nan 0.000 0.459 136 I N -0.387 120.169 120.570 -0.024 0.000 2.113 136 I HA -0.220 3.950 4.170 0.000 0.000 0.238 136 I C 2.645 178.748 176.117 -0.024 0.000 1.070 136 I CA 1.468 62.751 61.300 -0.028 0.000 1.332 136 I CB -0.735 37.245 38.000 -0.033 0.000 1.044 136 I HN 0.388 nan 8.210 nan 0.000 0.402 137 G N -0.332 108.455 108.800 -0.022 0.000 2.598 137 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 137 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 137 G C 1.464 176.353 174.900 -0.017 0.000 1.131 137 G CA 0.257 45.346 45.100 -0.019 0.000 0.785 137 G HN 0.470 nan 8.290 nan 0.000 0.539 138 E N 0.102 120.292 120.200 -0.017 0.000 2.478 138 E HA 0.337 4.687 4.350 0.000 0.000 0.194 138 E C 1.082 177.673 176.600 -0.016 0.000 1.045 138 E CA -0.167 56.224 56.400 -0.015 0.000 0.868 138 E CB 0.085 29.777 29.700 -0.013 0.000 0.885 138 E HN 0.289 nan 8.360 nan 0.000 0.505 139 A N 1.148 123.957 122.820 -0.019 0.000 2.276 139 A HA 0.226 4.546 4.320 0.000 0.000 0.300 139 A C 0.513 178.086 177.584 -0.019 0.000 1.235 139 A CA -0.529 51.495 52.037 -0.020 0.000 0.867 139 A CB 0.729 19.714 19.000 -0.025 0.000 1.137 139 A HN 0.130 nan 8.150 nan 0.000 0.527 140 K N 1.417 121.807 120.400 -0.018 0.000 2.007 140 K HA -0.074 4.246 4.320 0.000 0.000 0.206 140 K C 0.210 176.800 176.600 -0.018 0.000 1.047 140 K CA 0.965 57.242 56.287 -0.016 0.000 0.937 140 K CB -0.110 32.382 32.500 -0.014 0.000 0.718 140 K HN 0.765 nan 8.250 nan 0.000 0.438 141 D N 1.770 122.158 120.400 -0.020 0.000 2.412 141 D HA -0.064 4.576 4.640 0.000 0.000 0.257 141 D C 0.449 176.736 176.300 -0.022 0.000 1.217 141 D CA 0.239 54.226 54.000 -0.021 0.000 0.897 141 D CB 0.537 41.322 40.800 -0.024 0.000 1.132 141 D HN 0.052 nan 8.370 nan 0.000 0.493 142 D N 3.368 123.756 120.400 -0.020 0.000 2.106 142 D HA -0.187 4.453 4.640 0.000 0.000 0.191 142 D C 1.060 177.347 176.300 -0.021 0.000 0.997 142 D CA 1.131 55.119 54.000 -0.019 0.000 0.834 142 D CB 0.129 40.918 40.800 -0.017 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.248 120.635 120.400 -0.022 0.000 2.092 143 D HA -0.115 4.525 4.640 0.000 0.000 0.193 143 D C 2.096 178.380 176.300 -0.027 0.000 0.994 143 D CA 1.344 55.330 54.000 -0.023 0.000 0.828 143 D CB -0.714 40.071 40.800 -0.025 0.000 0.963 143 D HN 0.145 nan 8.370 nan 0.000 0.450 144 T N 0.519 115.055 114.554 -0.030 0.000 2.803 144 T HA -0.114 4.236 4.350 0.000 0.000 0.269 144 T C 1.923 176.600 174.700 -0.038 0.000 1.052 144 T CA 1.389 63.467 62.100 -0.037 0.000 1.136 144 T CB -0.248 68.598 68.868 -0.037 0.000 0.864 144 T HN 0.217 nan 8.240 nan 0.000 0.467 145 A N 1.427 124.228 122.820 -0.032 0.000 1.898 145 A HA -0.094 4.226 4.320 0.000 0.000 0.216 145 A C 2.080 179.644 177.584 -0.033 0.000 1.181 145 A CA 1.866 53.883 52.037 -0.032 0.000 0.620 145 A CB -0.750 18.234 19.000 -0.026 0.000 0.819 145 A HN 0.492 nan 8.150 nan 0.000 0.442 146 D N 0.082 120.466 120.400 -0.028 0.000 2.092 146 D HA -0.159 4.481 4.640 0.000 0.000 0.193 146 D C 1.756 178.041 176.300 -0.025 0.000 0.994 146 D CA 1.696 55.683 54.000 -0.023 0.000 0.828 146 D CB -0.244 40.545 40.800 -0.017 0.000 0.963 146 D HN 0.451 nan 8.370 nan 0.000 0.450 147 I N 0.112 120.666 120.570 -0.027 0.000 2.151 147 I HA -0.300 3.870 4.170 0.000 0.000 0.243 147 I C 2.407 178.491 176.117 -0.055 0.000 1.080 147 I CA 0.911 62.195 61.300 -0.026 0.000 1.339 147 I CB -0.355 37.622 38.000 -0.040 0.000 1.039 147 I HN 0.174 nan 8.210 nan 0.000 0.409 148 L N -0.119 121.062 121.223 -0.071 0.000 2.131 148 L HA -0.180 4.160 4.340 0.000 0.000 0.210 148 L C 2.601 179.418 176.870 -0.087 0.000 1.092 148 L CA 1.403 56.190 54.840 -0.088 0.000 0.759 148 L CB -0.942 41.080 42.059 -0.063 0.000 0.903 148 L HN 0.281 nan 8.230 nan 0.000 0.435 149 T N -0.048 114.466 114.554 -0.066 0.000 2.777 149 T HA -0.145 4.205 4.350 0.000 0.000 0.266 149 T C 2.092 176.743 174.700 -0.081 0.000 1.040 149 T CA 1.247 63.309 62.100 -0.064 0.000 1.141 149 T CB -0.256 68.587 68.868 -0.043 0.000 0.868 149 T HN 0.435 nan 8.240 nan 0.000 0.444 150 A N 1.715 124.500 122.820 -0.058 0.000 1.883 150 A HA 0.066 4.386 4.320 0.000 0.000 0.217 150 A C 2.676 180.146 177.584 -0.190 0.000 1.186 150 A CA 2.043 54.067 52.037 -0.022 0.000 0.624 150 A CB -1.252 17.804 19.000 0.094 0.000 0.822 150 A HN 0.518 nan 8.150 nan 0.000 0.444 151 A N -0.913 121.661 122.820 -0.410 0.000 1.902 151 A HA -0.105 4.215 4.320 0.000 0.000 0.217 151 A C 2.500 179.849 177.584 -0.392 0.000 1.181 151 A CA 2.277 53.816 52.037 -0.830 0.000 0.623 151 A CB -1.060 17.635 19.000 -0.509 0.000 0.818 151 A HN 0.628 nan 8.150 nan 0.000 0.443 152 S N -0.607 114.967 115.700 -0.209 0.000 2.353 152 S HA -0.263 4.207 4.470 0.000 0.000 0.222 152 S C 2.195 176.678 174.600 -0.196 0.000 1.035 152 S CA 1.879 59.987 58.200 -0.154 0.000 1.025 152 S CB -0.389 62.751 63.200 -0.100 0.000 0.902 152 S HN 0.567 nan 8.310 nan 0.000 0.440 153 R N 0.714 121.111 120.500 -0.171 0.000 2.119 153 R HA -0.140 4.200 4.340 0.000 0.000 0.246 153 R C 1.902 178.069 176.300 -0.223 0.000 1.146 153 R CA 2.226 58.236 56.100 -0.150 0.000 0.962 153 R CB -0.504 29.740 30.300 -0.092 0.000 0.863 153 R HN 0.419 nan 8.270 nan 0.000 0.442 154 D N -0.359 119.846 120.400 -0.325 0.000 2.123 154 D HA -0.095 4.545 4.640 0.000 0.000 0.200 154 D C 1.877 177.562 176.300 -1.026 0.000 0.976 154 D CA 0.955 54.590 54.000 -0.608 0.000 0.831 154 D CB -0.037 40.474 40.800 -0.482 0.000 0.974 154 D HN 0.230 nan 8.370 nan 0.000 0.469 155 L N 0.647 121.472 121.223 -0.662 0.000 2.046 155 L HA -0.175 4.165 4.340 0.000 0.000 0.208 155 L C 1.880 178.594 176.870 -0.259 0.000 1.077 155 L CA 1.049 55.600 54.840 -0.481 0.000 0.747 155 L CB -0.151 41.712 42.059 -0.326 0.000 0.896 155 L HN -0.078 nan 8.230 nan 0.000 0.432 156 D N -0.309 119.969 120.400 -0.203 0.000 2.178 156 D HA -0.196 4.444 4.640 0.000 0.000 0.202 156 D C 2.082 178.361 176.300 -0.035 0.000 0.974 156 D CA 0.985 54.929 54.000 -0.093 0.000 0.841 156 D CB 0.002 40.746 40.800 -0.094 0.000 0.953 156 D HN 0.214 nan 8.370 nan 0.000 0.478 157 K N -0.112 120.224 120.400 -0.107 0.000 2.057 157 K HA -0.073 4.247 4.320 0.000 0.000 0.206 157 K C 2.123 178.686 176.600 -0.062 0.000 1.050 157 K CA 0.760 57.032 56.287 -0.026 0.000 0.935 157 K CB -0.166 32.285 32.500 -0.082 0.000 0.715 157 K HN 0.169 nan 8.250 nan 0.000 0.439 158 F N 0.656 120.411 119.950 -0.325 0.000 2.113 158 F HA -0.212 4.315 4.527 0.000 0.000 0.297 158 F C 2.343 177.893 175.800 -0.416 0.000 1.103 158 F CA -0.115 57.521 58.000 -0.606 0.000 1.248 158 F CB -0.235 38.211 39.000 -0.923 0.000 0.999 158 F HN 0.091 nan 8.300 nan 0.000 0.475 159 L N 0.604 121.830 121.223 0.005 0.000 2.013 159 L HA -0.265 4.075 4.340 0.000 0.000 0.212 159 L C 2.201 179.141 176.870 0.116 0.000 1.073 159 L CA 1.943 56.806 54.840 0.037 0.000 0.753 159 L CB -1.214 40.894 42.059 0.081 0.000 0.890 159 L HN 0.366 nan 8.230 nan 0.000 0.432 160 W N -0.028 121.258 121.300 -0.023 0.000 2.338 160 W HA -0.261 4.399 4.660 0.000 0.000 0.304 160 W C 2.271 178.912 176.519 0.203 0.000 1.212 160 W CA 1.900 59.270 57.345 0.041 0.000 1.264 160 W CB -0.925 28.523 29.460 -0.019 0.000 1.142 160 W HN 0.229 nan 8.180 nan 0.000 0.512 161 F N 0.171 119.972 119.950 -0.249 0.000 2.102 161 F HA -0.238 4.290 4.527 0.000 0.000 0.298 161 F C 2.386 178.083 175.800 -0.172 0.000 1.105 161 F CA 1.308 59.087 58.000 -0.368 0.000 1.239 161 F CB -0.559 38.409 39.000 -0.053 0.000 0.991 161 F HN -0.191 nan 8.300 nan 0.000 0.474 162 I N 0.311 120.947 120.570 0.110 0.000 2.127 162 I HA -0.311 3.859 4.170 0.000 0.000 0.241 162 I C 2.213 178.345 176.117 0.025 0.000 1.075 162 I CA 1.569 62.885 61.300 0.027 0.000 1.334 162 I CB -0.653 37.285 38.000 -0.102 0.000 1.040 162 I HN 0.172 nan 8.210 nan 0.000 0.405 163 E N 0.679 120.909 120.200 0.049 0.000 2.085 163 E HA -0.190 4.161 4.350 0.000 0.000 0.194 163 E C 2.245 178.883 176.600 0.063 0.000 0.994 163 E CA 1.605 58.048 56.400 0.073 0.000 0.801 163 E CB -0.108 29.667 29.700 0.125 0.000 0.743 163 E HN 0.362 nan 8.360 nan 0.000 0.453 164 S N 0.781 116.504 115.700 0.038 0.000 2.500 164 S HA -0.086 4.384 4.470 0.000 0.000 0.239 164 S C 1.225 175.811 174.600 -0.024 0.000 0.989 164 S CA 0.810 59.016 58.200 0.010 0.000 0.951 164 S CB -0.166 62.972 63.200 -0.103 0.000 0.759 164 S HN 0.259 nan 8.310 nan 0.000 0.523 165 N N 0.178 118.859 118.700 -0.031 0.000 2.299 165 N HA 0.272 5.012 4.740 0.000 0.000 0.187 165 N C -0.210 175.300 175.510 0.000 0.000 1.099 165 N CA 0.064 53.094 53.050 -0.034 0.000 0.867 165 N CB 0.287 38.741 38.487 -0.054 0.000 0.974 165 N HN 0.324 nan 8.380 nan 0.000 0.477 166 I N 1.932 122.513 120.570 0.018 0.000 2.452 166 I HA 0.006 4.176 4.170 0.000 0.000 0.287 166 I C 0.674 176.807 176.117 0.028 0.000 1.079 166 I CA -0.158 61.160 61.300 0.030 0.000 1.387 166 I CB 0.529 38.552 38.000 0.038 0.000 1.404 166 I HN 0.154 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.215 120.200 0.025 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.414 56.400 0.023 0.000 0.976 167 E CB 0.000 29.712 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440