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_F 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 0.000 174.708 174.700 0.013 0.000 1.109 12 T CA 0.000 62.106 62.100 0.011 0.000 1.349 12 T CB 0.000 68.875 68.868 0.011 0.000 0.612 13 N N -0.180 118.526 118.700 0.011 0.000 2.389 13 N HA 0.388 5.127 4.740 -0.001 0.000 0.260 13 N C -0.497 175.020 175.510 0.013 0.000 1.191 13 N CA -0.276 52.781 53.050 0.012 0.000 0.885 13 N CB 0.098 38.590 38.487 0.008 0.000 1.162 13 N HN 0.382 nan 8.380 nan 0.000 0.512 14 L N 1.423 122.656 121.223 0.016 0.000 2.326 14 L HA 0.346 4.685 4.340 -0.001 0.000 0.278 14 L C -0.178 176.711 176.870 0.031 0.000 1.092 14 L CA -0.702 54.147 54.840 0.015 0.000 0.810 14 L CB 0.776 42.843 42.059 0.012 0.000 1.153 14 L HN -0.068 nan 8.230 nan 0.000 0.439 15 L N 2.538 123.777 121.223 0.027 0.000 2.439 15 L HA 0.253 4.593 4.340 -0.001 0.000 0.261 15 L C -0.168 176.744 176.870 0.070 0.000 1.153 15 L CA 0.055 54.926 54.840 0.052 0.000 0.808 15 L CB 0.116 42.195 42.059 0.033 0.000 1.126 15 L HN 0.304 nan 8.230 nan 0.000 0.460 16 Y N 0.432 120.730 120.300 -0.004 0.000 2.425 16 Y HA 0.408 4.958 4.550 -0.001 0.000 0.331 16 Y C 0.194 176.092 175.900 -0.004 0.000 1.157 16 Y CA 0.470 58.567 58.100 -0.004 0.000 1.372 16 Y CB 0.875 39.333 38.460 -0.003 0.000 1.253 16 Y HN 0.618 nan 8.280 nan 0.000 0.536 17 T N 5.875 119.821 114.554 -1.012 0.000 3.012 17 T HA 0.277 4.626 4.350 -0.001 0.000 0.330 17 T C 0.094 174.301 174.700 -0.821 0.000 1.321 17 T CA -0.839 60.791 62.100 -0.784 0.000 1.067 17 T CB 1.048 69.721 68.868 -0.326 0.000 1.235 17 T HN 0.838 nan 8.240 nan 0.000 0.479 18 R N 2.033 122.205 120.500 -0.547 0.000 2.357 18 R HA 0.053 4.392 4.340 -0.001 0.000 0.202 18 R C 0.866 177.064 176.300 -0.169 0.000 1.047 18 R CA 0.006 55.945 56.100 -0.268 0.000 1.034 18 R CB -0.124 30.110 30.300 -0.111 0.000 0.875 18 R HN 0.396 nan 8.270 nan 0.000 0.473 19 N N 1.933 120.519 118.700 -0.189 0.000 2.429 19 N HA -0.104 4.635 4.740 -0.001 0.000 0.271 19 N C 0.354 175.812 175.510 -0.087 0.000 1.272 19 N CA 0.397 53.378 53.050 -0.115 0.000 0.921 19 N CB 0.810 39.231 38.487 -0.110 0.000 1.128 19 N HN 0.024 nan 8.380 nan 0.000 0.481 20 D N 2.942 123.308 120.400 -0.056 0.000 2.230 20 D HA -0.191 4.448 4.640 -0.001 0.000 0.189 20 D C 0.216 176.498 176.300 -0.030 0.000 1.006 20 D CA 1.063 55.042 54.000 -0.034 0.000 0.853 20 D CB -0.141 40.643 40.800 -0.025 0.000 0.959 20 D HN 0.384 nan 8.370 nan 0.000 0.449 21 V N 1.183 121.078 119.914 -0.032 0.000 3.035 21 V HA -0.203 3.916 4.120 -0.001 0.000 0.279 21 V C 0.847 176.928 176.094 -0.021 0.000 1.460 21 V CA 0.745 63.029 62.300 -0.027 0.000 1.463 21 V CB -0.640 31.164 31.823 -0.031 0.000 0.834 21 V HN 0.430 nan 8.190 nan 0.000 0.478 22 S N 2.553 118.244 115.700 -0.014 0.000 2.560 22 S HA 0.057 4.526 4.470 -0.001 0.000 0.284 22 S C 0.659 175.255 174.600 -0.008 0.000 1.327 22 S CA -0.126 58.070 58.200 -0.008 0.000 1.055 22 S CB 0.703 63.900 63.200 -0.006 0.000 0.868 22 S HN 0.739 nan 8.310 nan 0.000 0.506 23 D N 1.799 122.198 120.400 -0.002 0.000 2.265 23 D HA -0.074 4.565 4.640 -0.001 0.000 0.208 23 D C 1.919 178.218 176.300 -0.002 0.000 0.977 23 D CA 1.381 55.381 54.000 0.000 0.000 0.871 23 D CB -0.206 40.599 40.800 0.009 0.000 0.925 23 D HN 0.573 nan 8.370 nan 0.000 0.485 24 S N 0.308 116.007 115.700 -0.003 0.000 2.344 24 S HA -0.193 4.276 4.470 -0.001 0.000 0.217 24 S C 1.737 176.333 174.600 -0.007 0.000 1.033 24 S CA 1.177 59.374 58.200 -0.004 0.000 1.017 24 S CB -0.120 63.078 63.200 -0.004 0.000 0.941 24 S HN 0.238 nan 8.310 nan 0.000 0.430 25 E N 0.622 120.817 120.200 -0.009 0.000 2.208 25 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 25 E C 2.251 178.842 176.600 -0.015 0.000 0.988 25 E CA 0.653 57.045 56.400 -0.013 0.000 0.828 25 E CB -0.034 29.658 29.700 -0.014 0.000 0.763 25 E HN 0.499 nan 8.360 nan 0.000 0.478 26 K N 1.374 121.765 120.400 -0.015 0.000 1.978 26 K HA -0.157 4.163 4.320 -0.001 0.000 0.214 26 K C 2.100 178.691 176.600 -0.015 0.000 1.049 26 K CA 1.369 57.645 56.287 -0.018 0.000 0.939 26 K CB -0.091 32.398 32.500 -0.018 0.000 0.721 26 K HN -0.031 nan 8.250 nan 0.000 0.441 27 K N 0.448 120.842 120.400 -0.010 0.000 2.103 27 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 27 K C 2.235 178.830 176.600 -0.009 0.000 1.048 27 K CA 1.371 57.653 56.287 -0.008 0.000 0.930 27 K CB -0.210 32.288 32.500 -0.004 0.000 0.716 27 K HN 0.178 nan 8.250 nan 0.000 0.444 28 A N 1.065 123.880 122.820 -0.010 0.000 1.877 28 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 28 A C 2.297 179.872 177.584 -0.014 0.000 1.186 28 A CA 2.102 54.133 52.037 -0.010 0.000 0.620 28 A CB -0.997 17.997 19.000 -0.010 0.000 0.822 28 A HN 0.257 nan 8.150 nan 0.000 0.443 29 T N -0.222 114.322 114.554 -0.017 0.000 2.737 29 T HA -0.113 4.236 4.350 -0.001 0.000 0.265 29 T C 1.881 176.567 174.700 -0.023 0.000 1.038 29 T CA 1.532 63.619 62.100 -0.022 0.000 1.144 29 T CB -0.546 68.307 68.868 -0.025 0.000 0.866 29 T HN 0.132 nan 8.240 nan 0.000 0.434 30 V N 1.704 121.605 119.914 -0.021 0.000 2.370 30 V HA -0.184 3.935 4.120 -0.001 0.000 0.252 30 V C 2.710 178.793 176.094 -0.017 0.000 1.068 30 V CA 1.690 63.978 62.300 -0.020 0.000 1.061 30 V CB -0.513 31.300 31.823 -0.016 0.000 0.656 30 V HN 0.414 nan 8.190 nan 0.000 0.455 31 E N -0.263 119.929 120.200 -0.013 0.000 2.051 31 E HA -0.138 4.212 4.350 -0.001 0.000 0.189 31 E C 2.102 178.695 176.600 -0.011 0.000 0.979 31 E CA 0.947 57.342 56.400 -0.009 0.000 0.803 31 E CB -0.282 29.414 29.700 -0.006 0.000 0.761 31 E HN 0.458 nan 8.360 nan 0.000 0.451 32 L N 1.095 122.309 121.223 -0.014 0.000 2.012 32 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 32 L C 2.346 179.204 176.870 -0.020 0.000 1.073 32 L CA 1.583 56.414 54.840 -0.015 0.000 0.748 32 L CB -0.795 41.253 42.059 -0.018 0.000 0.891 32 L HN 0.116 nan 8.230 nan 0.000 0.431 33 L N -0.552 120.652 121.223 -0.031 0.000 1.994 33 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 33 L C 2.383 179.229 176.870 -0.039 0.000 1.071 33 L CA 1.489 56.300 54.840 -0.049 0.000 0.745 33 L CB -0.881 41.144 42.059 -0.056 0.000 0.892 33 L HN 0.368 nan 8.230 nan 0.000 0.431 34 N N -0.046 118.639 118.700 -0.025 0.000 2.334 34 N HA -0.217 4.522 4.740 -0.001 0.000 0.187 34 N C 1.901 177.412 175.510 0.001 0.000 1.016 34 N CA 1.041 54.083 53.050 -0.014 0.000 0.879 34 N CB -0.166 38.317 38.487 -0.008 0.000 0.965 34 N HN 0.301 nan 8.380 nan 0.000 0.438 35 R N 0.585 121.088 120.500 0.004 0.000 2.073 35 R HA -0.027 4.312 4.340 -0.001 0.000 0.229 35 R C 1.708 178.035 176.300 0.045 0.000 1.120 35 R CA 0.902 57.014 56.100 0.019 0.000 0.967 35 R CB 0.165 30.474 30.300 0.015 0.000 0.862 35 R HN 0.208 nan 8.270 nan 0.000 0.436 36 Q N 0.117 119.942 119.800 0.042 0.000 2.079 36 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 36 Q C 2.264 178.335 176.000 0.119 0.000 0.974 36 Q CA 1.230 57.097 55.803 0.107 0.000 0.840 36 Q CB -0.342 28.388 28.738 -0.012 0.000 0.898 36 Q HN 0.205 nan 8.270 nan 0.000 0.430 37 V N 1.635 121.549 119.914 -0.000 0.000 2.282 37 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 37 V C 2.400 178.540 176.094 0.076 0.000 1.057 37 V CA 1.651 63.952 62.300 0.002 0.000 1.032 37 V CB -0.636 31.173 31.823 -0.024 0.000 0.645 37 V HN 0.271 nan 8.190 nan 0.000 0.447 38 I N -0.491 120.115 120.570 0.061 0.000 2.099 38 I HA -0.359 3.810 4.170 -0.001 0.000 0.239 38 I C 2.685 178.847 176.117 0.075 0.000 1.066 38 I CA 2.216 63.550 61.300 0.057 0.000 1.324 38 I CB -0.519 37.504 38.000 0.038 0.000 1.037 38 I HN 0.393 nan 8.210 nan 0.000 0.401 39 Q N 0.648 120.503 119.800 0.092 0.000 2.045 39 Q HA -0.252 4.087 4.340 -0.001 0.000 0.206 39 Q C 2.291 178.322 176.000 0.051 0.000 0.991 39 Q CA 2.188 58.028 55.803 0.062 0.000 0.851 39 Q CB -0.147 28.633 28.738 0.071 0.000 0.911 39 Q HN 0.334 nan 8.270 nan 0.000 0.418 40 F N 0.465 120.377 119.950 -0.063 0.000 2.102 40 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 40 F C 2.150 177.919 175.800 -0.052 0.000 1.105 40 F CA 1.137 59.095 58.000 -0.070 0.000 1.239 40 F CB -0.317 38.657 39.000 -0.043 0.000 0.991 40 F HN 0.116 nan 8.300 nan 0.000 0.474 41 I N -0.196 120.473 120.570 0.165 0.000 2.248 41 I HA -0.330 3.839 4.170 -0.001 0.000 0.248 41 I C 2.090 178.229 176.117 0.036 0.000 1.107 41 I CA 1.864 63.215 61.300 0.085 0.000 1.373 41 I CB -0.455 37.584 38.000 0.065 0.000 1.055 41 I HN 0.113 nan 8.210 nan 0.000 0.418 42 D N 0.651 121.063 120.400 0.020 0.000 2.149 42 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 42 D C 1.965 178.237 176.300 -0.047 0.000 0.972 42 D CA 0.725 54.722 54.000 -0.004 0.000 0.835 42 D CB 0.074 40.875 40.800 0.002 0.000 0.966 42 D HN 0.099 nan 8.370 nan 0.000 0.476 43 L N 0.279 121.439 121.223 -0.104 0.000 2.141 43 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 43 L C 2.209 179.000 176.870 -0.131 0.000 1.094 43 L CA 1.804 56.525 54.840 -0.200 0.000 0.763 43 L CB -0.793 41.001 42.059 -0.442 0.000 0.908 43 L HN 0.134 nan 8.230 nan 0.000 0.437 44 S N -1.328 114.332 115.700 -0.067 0.000 2.371 44 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 44 S C 2.029 176.581 174.600 -0.080 0.000 1.029 44 S CA 1.233 59.413 58.200 -0.033 0.000 0.978 44 S CB -0.882 62.328 63.200 0.016 0.000 0.833 44 S HN 0.462 nan 8.310 nan 0.000 0.466 45 L N 0.800 121.984 121.223 -0.065 0.000 2.056 45 L HA 0.038 4.377 4.340 -0.001 0.000 0.207 45 L C 2.631 179.406 176.870 -0.159 0.000 1.078 45 L CA 1.173 55.965 54.840 -0.080 0.000 0.749 45 L CB -0.581 41.472 42.059 -0.010 0.000 0.901 45 L HN 0.298 nan 8.230 nan 0.000 0.433 46 I N -0.501 119.981 120.570 -0.147 0.000 2.264 46 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 46 I C 2.456 178.364 176.117 -0.349 0.000 1.111 46 I CA 1.478 62.622 61.300 -0.260 0.000 1.382 46 I CB -0.465 37.448 38.000 -0.145 0.000 1.060 46 I HN 0.290 nan 8.210 nan 0.000 0.418 47 T N 0.414 114.855 114.554 -0.188 0.000 2.746 47 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 47 T C 1.958 176.451 174.700 -0.346 0.000 1.039 47 T CA 1.021 63.033 62.100 -0.148 0.000 1.142 47 T CB -0.084 68.787 68.868 0.004 0.000 0.866 47 T HN 0.140 nan 8.240 nan 0.000 0.444 48 K N 1.021 121.123 120.400 -0.497 0.000 2.211 48 K HA 0.053 4.372 4.320 -0.001 0.000 0.203 48 K C 2.471 178.372 176.600 -1.165 0.000 1.050 48 K CA 0.683 56.403 56.287 -0.945 0.000 0.945 48 K CB -0.267 31.585 32.500 -1.080 0.000 0.732 48 K HN 0.305 nan 8.250 nan 0.000 0.451 49 Q N 0.288 119.697 119.800 -0.652 0.000 2.050 49 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 49 Q C 2.033 177.905 176.000 -0.215 0.000 0.980 49 Q CA 1.710 57.349 55.803 -0.273 0.000 0.840 49 Q CB -0.192 28.389 28.738 -0.262 0.000 0.898 49 Q HN 0.269 nan 8.270 nan 0.000 0.424 50 A N -0.208 122.382 122.820 -0.383 0.000 1.877 50 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 50 A C 1.910 179.315 177.584 -0.297 0.000 1.186 50 A CA 1.931 53.720 52.037 -0.414 0.000 0.620 50 A CB -0.965 17.892 19.000 -0.238 0.000 0.822 50 A HN 0.550 nan 8.150 nan 0.000 0.443 51 H N -1.283 117.566 119.070 -0.369 0.000 2.289 51 H HA -0.237 4.318 4.556 -0.001 0.000 0.294 51 H C 1.848 177.215 175.328 0.066 0.000 1.095 51 H CA 2.765 58.637 56.048 -0.293 0.000 1.256 51 H CB -0.238 29.176 29.762 -0.580 0.000 1.359 51 H HN 0.648 nan 8.280 nan 0.000 0.487 52 W N 0.316 121.659 121.300 0.072 0.000 2.418 52 W HA 0.021 4.680 4.660 -0.001 0.000 0.292 52 W C 1.411 177.975 176.519 0.076 0.000 1.213 52 W CA 0.588 57.972 57.345 0.064 0.000 1.283 52 W CB -0.622 28.899 29.460 0.102 0.000 1.119 52 W HN 0.350 nan 8.180 nan 0.000 0.542 53 N N 0.397 119.278 118.700 0.301 0.000 2.280 53 N HA 0.042 4.782 4.740 -0.001 0.000 0.192 53 N C 0.712 176.401 175.510 0.298 0.000 1.109 53 N CA 0.238 53.465 53.050 0.296 0.000 0.855 53 N CB 0.051 38.750 38.487 0.353 0.000 0.974 53 N HN 0.224 nan 8.380 nan 0.000 0.482 54 M N -0.029 119.653 119.600 0.137 0.000 2.247 54 M HA 0.444 4.923 4.480 -0.001 0.000 0.326 54 M C -0.324 176.137 176.300 0.269 0.000 1.134 54 M CA -0.053 55.401 55.300 0.256 0.000 1.136 54 M CB 1.204 33.901 32.600 0.162 0.000 1.454 54 M HN -0.224 nan 8.290 nan 0.000 0.467 55 R N 0.426 121.067 120.500 0.234 0.000 2.692 55 R HA 0.815 5.154 4.340 -0.001 0.000 0.269 55 R C -0.610 175.750 176.300 0.099 0.000 1.030 55 R CA -0.379 55.733 56.100 0.020 0.000 0.882 55 R CB 2.079 32.343 30.300 -0.060 0.000 1.250 55 R HN 1.172 nan 8.270 nan 0.000 0.465 56 G N 0.356 109.178 108.800 0.038 0.000 2.396 56 G HA2 0.188 4.147 3.960 -0.001 0.000 0.254 56 G HA3 0.188 4.147 3.960 -0.001 0.000 0.254 56 G C -1.033 173.926 174.900 0.098 0.000 1.248 56 G CA -0.550 44.588 45.100 0.064 0.000 1.033 56 G HN 0.798 nan 8.290 nan 0.000 0.502 57 A N -0.257 122.607 122.820 0.073 0.000 2.565 57 A HA 0.498 4.817 4.320 -0.001 0.000 0.237 57 A C 1.352 178.983 177.584 0.079 0.000 1.053 57 A CA 1.706 53.781 52.037 0.063 0.000 0.755 57 A CB -0.519 18.506 19.000 0.040 0.000 0.980 57 A HN 2.323 nan 8.150 nan 0.000 0.506 58 N N 0.533 119.271 118.700 0.063 0.000 2.741 58 N HA -0.238 4.501 4.740 -0.001 0.000 0.250 58 N C 0.457 175.993 175.510 0.044 0.000 1.115 58 N CA 0.792 53.861 53.050 0.030 0.000 0.724 58 N CB -1.089 37.395 38.487 -0.005 0.000 1.090 58 N HN 0.793 nan 8.380 nan 0.000 0.558 59 F N 0.948 120.885 119.950 -0.022 0.000 2.010 59 F HA -0.209 4.317 4.527 -0.001 0.000 0.296 59 F C 2.217 178.008 175.800 -0.016 0.000 1.146 59 F CA 1.976 59.963 58.000 -0.021 0.000 1.181 59 F CB -0.515 38.460 39.000 -0.042 0.000 0.965 59 F HN 0.191 nan 8.300 nan 0.000 0.480 60 I N 1.298 121.621 120.570 -0.413 0.000 2.113 60 I HA -0.347 3.822 4.170 -0.001 0.000 0.242 60 I C 2.467 178.387 176.117 -0.327 0.000 1.064 60 I CA 1.887 62.903 61.300 -0.472 0.000 1.320 60 I CB -1.253 36.689 38.000 -0.096 0.000 1.028 60 I HN 0.350 nan 8.210 nan 0.000 0.406 61 A N -0.756 121.934 122.820 -0.216 0.000 1.883 61 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 61 A C 2.382 179.813 177.584 -0.256 0.000 1.186 61 A CA 2.309 54.223 52.037 -0.205 0.000 0.624 61 A CB -1.229 17.671 19.000 -0.167 0.000 0.822 61 A HN 0.344 nan 8.150 nan 0.000 0.444 62 V N -0.564 119.200 119.914 -0.249 0.000 2.379 62 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 62 V C 2.436 178.365 176.094 -0.276 0.000 1.044 62 V CA 2.361 64.514 62.300 -0.244 0.000 1.036 62 V CB -1.069 30.667 31.823 -0.144 0.000 0.664 62 V HN 0.867 nan 8.190 nan 0.000 0.453 63 H N 1.082 119.861 119.070 -0.484 0.000 2.289 63 H HA -0.226 4.329 4.556 -0.001 0.000 0.296 63 H C 2.230 177.427 175.328 -0.219 0.000 1.091 63 H CA 2.552 58.307 56.048 -0.488 0.000 1.274 63 H CB -0.037 29.094 29.762 -1.050 0.000 1.364 63 H HN 0.545 nan 8.280 nan 0.000 0.490 64 E N -0.248 119.778 120.200 -0.290 0.000 2.107 64 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 64 E C 2.400 178.779 176.600 -0.369 0.000 0.982 64 E CA 0.880 57.115 56.400 -0.276 0.000 0.809 64 E CB -0.135 29.463 29.700 -0.170 0.000 0.756 64 E HN 0.557 nan 8.360 nan 0.000 0.459 65 M N 0.976 120.320 119.600 -0.427 0.000 2.149 65 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 65 M C 1.958 177.703 176.300 -0.925 0.000 1.064 65 M CA 1.475 56.393 55.300 -0.638 0.000 1.102 65 M CB -0.010 32.213 32.600 -0.630 0.000 1.369 65 M HN 0.120 nan 8.290 nan 0.000 0.408 66 L N -0.244 120.573 121.223 -0.677 0.000 2.083 66 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 66 L C 1.902 178.481 176.870 -0.484 0.000 1.083 66 L CA 1.078 55.582 54.840 -0.560 0.000 0.752 66 L CB -1.040 40.841 42.059 -0.297 0.000 0.899 66 L HN 0.284 nan 8.230 nan 0.000 0.433 67 D N 0.210 120.307 120.400 -0.505 0.000 2.218 67 D HA -0.122 4.518 4.640 -0.001 0.000 0.204 67 D C 2.090 178.213 176.300 -0.295 0.000 0.976 67 D CA 1.322 55.061 54.000 -0.434 0.000 0.853 67 D CB -0.134 40.422 40.800 -0.407 0.000 0.939 67 D HN 0.350 nan 8.370 nan 0.000 0.481 68 G N 0.067 108.645 108.800 -0.370 0.000 2.404 68 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.215 68 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.215 68 G C 1.326 176.139 174.900 -0.145 0.000 1.174 68 G CA 0.184 45.122 45.100 -0.270 0.000 0.780 68 G HN 0.141 nan 8.290 nan 0.000 0.537 69 F N 0.998 120.735 119.950 -0.355 0.000 2.102 69 F HA 0.043 4.569 4.527 -0.001 0.000 0.298 69 F C 2.627 178.437 175.800 0.017 0.000 1.105 69 F CA 0.932 58.711 58.000 -0.368 0.000 1.239 69 F CB -0.987 37.803 39.000 -0.350 0.000 0.991 69 F HN 0.074 nan 8.300 nan 0.000 0.474 70 R N 0.137 120.713 120.500 0.128 0.000 2.096 70 R HA -0.176 4.163 4.340 -0.001 0.000 0.240 70 R C 2.075 178.429 176.300 0.090 0.000 1.139 70 R CA 2.196 58.338 56.100 0.071 0.000 0.952 70 R CB -0.599 29.651 30.300 -0.084 0.000 0.854 70 R HN 0.239 nan 8.270 nan 0.000 0.436 71 T N 0.627 115.213 114.554 0.053 0.000 2.652 71 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 71 T C 1.824 176.594 174.700 0.117 0.000 1.039 71 T CA 1.606 63.740 62.100 0.055 0.000 1.153 71 T CB -0.363 68.517 68.868 0.021 0.000 0.863 71 T HN 0.494 nan 8.240 nan 0.000 0.428 72 A N 1.008 123.963 122.820 0.226 0.000 1.902 72 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 72 A C 2.223 180.008 177.584 0.334 0.000 1.181 72 A CA 1.130 53.338 52.037 0.285 0.000 0.623 72 A CB -0.822 18.535 19.000 0.595 0.000 0.818 72 A HN 0.334 nan 8.150 nan 0.000 0.443 73 L N 0.001 121.469 121.223 0.409 0.000 1.990 73 L HA -0.171 4.168 4.340 -0.001 0.000 0.213 73 L C 2.392 179.443 176.870 0.301 0.000 1.072 73 L CA 1.809 56.898 54.840 0.416 0.000 0.755 73 L CB -0.607 41.631 42.059 0.298 0.000 0.889 73 L HN 0.443 nan 8.230 nan 0.000 0.432 74 I N -0.878 119.796 120.570 0.173 0.000 2.493 74 I HA -0.257 3.912 4.170 -0.001 0.000 0.254 74 I C 1.884 178.027 176.117 0.044 0.000 1.160 74 I CA 0.849 62.207 61.300 0.096 0.000 1.445 74 I CB -0.431 37.603 38.000 0.057 0.000 1.086 74 I HN 0.300 nan 8.210 nan 0.000 0.433 75 D N -0.019 120.387 120.400 0.011 0.000 2.097 75 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 75 D C 2.129 178.364 176.300 -0.110 0.000 0.984 75 D CA 1.278 55.230 54.000 -0.081 0.000 0.826 75 D CB -0.376 40.328 40.800 -0.160 0.000 0.973 75 D HN 0.383 nan 8.370 nan 0.000 0.460 76 H N 0.777 119.839 119.070 -0.014 0.000 2.353 76 H HA -0.042 4.513 4.556 -0.001 0.000 0.300 76 H C 2.397 177.581 175.328 -0.240 0.000 1.090 76 H CA 0.445 56.420 56.048 -0.122 0.000 1.327 76 H CB -0.480 29.214 29.762 -0.113 0.000 1.383 76 H HN 0.144 nan 8.280 nan 0.000 0.508 77 L N 0.642 121.822 121.223 -0.071 0.000 1.990 77 L HA -0.214 4.125 4.340 -0.001 0.000 0.213 77 L C 2.398 179.214 176.870 -0.090 0.000 1.072 77 L CA 1.997 56.757 54.840 -0.133 0.000 0.755 77 L CB -0.359 41.710 42.059 0.017 0.000 0.889 77 L HN 0.225 nan 8.230 nan 0.000 0.432 78 D N -1.229 119.143 120.400 -0.046 0.000 2.123 78 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 78 D C 1.800 178.068 176.300 -0.053 0.000 0.992 78 D CA 1.980 55.956 54.000 -0.040 0.000 0.833 78 D CB 0.214 40.997 40.800 -0.028 0.000 0.954 78 D HN 0.445 nan 8.370 nan 0.000 0.455 79 T N 0.585 115.103 114.554 -0.061 0.000 2.746 79 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 79 T C 2.146 176.805 174.700 -0.069 0.000 1.039 79 T CA 1.148 63.214 62.100 -0.056 0.000 1.142 79 T CB -0.103 68.739 68.868 -0.043 0.000 0.866 79 T HN 0.225 nan 8.240 nan 0.000 0.444 80 M N 0.818 120.354 119.600 -0.106 0.000 2.099 80 M HA 0.024 4.503 4.480 -0.001 0.000 0.262 80 M C 2.898 179.146 176.300 -0.088 0.000 1.067 80 M CA 1.413 56.641 55.300 -0.122 0.000 1.124 80 M CB -0.499 31.976 32.600 -0.208 0.000 1.353 80 M HN 0.301 nan 8.290 nan 0.000 0.410 81 A N 0.673 123.445 122.820 -0.080 0.000 1.883 81 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 81 A C 1.907 179.466 177.584 -0.042 0.000 1.186 81 A CA 1.954 53.960 52.037 -0.052 0.000 0.624 81 A CB -0.807 18.169 19.000 -0.040 0.000 0.822 81 A HN 0.552 nan 8.150 nan 0.000 0.444 82 E N -1.257 118.918 120.200 -0.042 0.000 2.268 82 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 82 E C 2.168 178.745 176.600 -0.038 0.000 0.995 82 E CA 0.832 57.211 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 0.436 nan 8.360 nan 0.000 0.491 83 R N 1.299 121.772 120.500 -0.044 0.000 2.090 83 R HA -0.023 4.317 4.340 -0.001 0.000 0.228 83 R C 1.865 178.141 176.300 -0.041 0.000 1.110 83 R CA 1.510 57.584 56.100 -0.044 0.000 0.973 83 R CB -0.597 29.674 30.300 -0.049 0.000 0.869 83 R HN 0.131 nan 8.270 nan 0.000 0.440 84 A N -0.200 122.596 122.820 -0.041 0.000 1.855 84 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 84 A C 2.279 179.845 177.584 -0.031 0.000 1.191 84 A CA 1.665 53.682 52.037 -0.034 0.000 0.613 84 A CB -0.809 18.172 19.000 -0.032 0.000 0.829 84 A HN 0.143 nan 8.150 nan 0.000 0.442 85 V N 0.118 120.014 119.914 -0.029 0.000 2.392 85 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 85 V C 2.621 178.696 176.094 -0.033 0.000 1.059 85 V CA 2.335 64.620 62.300 -0.026 0.000 1.051 85 V CB -1.046 30.764 31.823 -0.022 0.000 0.658 85 V HN 0.635 nan 8.190 nan 0.000 0.455 86 Q N -0.429 119.348 119.800 -0.037 0.000 2.084 86 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 86 Q C 1.946 177.914 176.000 -0.053 0.000 0.978 86 Q CA 1.380 57.156 55.803 -0.045 0.000 0.844 86 Q CB -0.172 28.540 28.738 -0.042 0.000 0.898 86 Q HN 0.551 nan 8.270 nan 0.000 0.426 87 L N -0.855 120.341 121.223 -0.046 0.000 2.645 87 L HA 0.141 4.480 4.340 -0.001 0.000 0.235 87 L C 1.037 177.881 176.870 -0.043 0.000 1.150 87 L CA 0.417 55.229 54.840 -0.047 0.000 0.911 87 L CB -0.093 41.943 42.059 -0.038 0.000 1.077 87 L HN 0.477 nan 8.230 nan 0.000 0.438 88 G N -0.613 108.162 108.800 -0.042 0.000 2.194 88 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.236 88 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.236 88 G C 0.626 175.517 174.900 -0.015 0.000 0.987 88 G CA -0.177 44.906 45.100 -0.030 0.000 0.635 88 G HN 0.507 nan 8.290 nan 0.000 0.520 89 G N -1.079 107.711 108.800 -0.017 0.000 2.516 89 G HA2 0.574 4.533 3.960 -0.001 0.000 0.276 89 G HA3 0.574 4.533 3.960 -0.001 0.000 0.276 89 G C -0.370 174.525 174.900 -0.009 0.000 1.390 89 G CA 0.268 45.361 45.100 -0.012 0.000 1.050 89 G HN 1.048 nan 8.290 nan 0.000 0.519 90 V N 0.342 120.252 119.914 -0.007 0.000 2.482 90 V HA 0.575 4.694 4.120 -0.001 0.000 0.295 90 V C 0.480 176.570 176.094 -0.007 0.000 1.026 90 V CA -0.767 61.531 62.300 -0.005 0.000 0.856 90 V CB 1.105 32.928 31.823 -0.000 0.000 1.001 90 V HN 1.067 nan 8.190 nan 0.000 0.424 91 A N 6.575 129.390 122.820 -0.009 0.000 2.492 91 A HA 0.636 4.955 4.320 -0.001 0.000 0.254 91 A C -0.380 177.202 177.584 -0.003 0.000 1.091 91 A CA 0.082 52.113 52.037 -0.010 0.000 0.768 91 A CB -0.037 18.955 19.000 -0.014 0.000 1.028 91 A HN 0.808 nan 8.150 nan 0.000 0.498 92 L N 3.110 124.332 121.223 -0.001 0.000 2.294 92 L HA 0.604 4.943 4.340 -0.001 0.000 0.283 92 L C 0.946 177.821 176.870 0.009 0.000 1.015 92 L CA -0.075 54.767 54.840 0.005 0.000 0.831 92 L CB 1.779 43.842 42.059 0.006 0.000 1.217 92 L HN 0.884 nan 8.230 nan 0.000 0.420 93 G N 0.644 109.451 108.800 0.012 0.000 4.765 93 G HA2 0.074 4.033 3.960 -0.001 0.000 0.276 93 G HA3 0.074 4.033 3.960 -0.001 0.000 0.276 93 G C 0.262 175.175 174.900 0.021 0.000 0.986 93 G CA -0.026 45.085 45.100 0.018 0.000 0.755 93 G HN 0.512 nan 8.290 nan 0.000 0.391 94 T N -2.938 111.628 114.554 0.019 0.000 2.868 94 T HA 0.310 4.659 4.350 -0.001 0.000 0.292 94 T C 1.527 176.242 174.700 0.025 0.000 1.028 94 T CA 0.683 62.796 62.100 0.021 0.000 1.059 94 T CB 1.794 70.673 68.868 0.019 0.000 0.991 94 T HN -0.056 nan 8.240 nan 0.000 0.531 95 T N 0.690 115.261 114.554 0.028 0.000 2.803 95 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 95 T C 1.925 176.642 174.700 0.029 0.000 1.052 95 T CA 1.669 63.788 62.100 0.031 0.000 1.136 95 T CB -0.473 68.416 68.868 0.035 0.000 0.864 95 T HN 0.658 nan 8.240 nan 0.000 0.467 96 Q N 0.719 120.534 119.800 0.025 0.000 1.993 96 Q HA -0.042 4.297 4.340 -0.001 0.000 0.202 96 Q C 2.538 178.551 176.000 0.021 0.000 0.984 96 Q CA 1.355 57.171 55.803 0.022 0.000 0.837 96 Q CB -1.368 27.382 28.738 0.019 0.000 0.902 96 Q HN 0.487 nan 8.270 nan 0.000 0.423 97 V N 1.958 121.884 119.914 0.020 0.000 2.380 97 V HA -0.249 3.870 4.120 -0.001 0.000 0.251 97 V C 2.486 178.593 176.094 0.021 0.000 1.063 97 V CA 1.436 63.747 62.300 0.019 0.000 1.055 97 V CB -0.628 31.205 31.823 0.017 0.000 0.657 97 V HN 0.248 nan 8.190 nan 0.000 0.455 98 I N 0.399 120.984 120.570 0.025 0.000 2.163 98 I HA -0.241 3.928 4.170 -0.001 0.000 0.240 98 I C 2.379 178.512 176.117 0.027 0.000 1.081 98 I CA 1.925 63.241 61.300 0.028 0.000 1.353 98 I CB -1.691 36.327 38.000 0.031 0.000 1.054 98 I HN 0.504 nan 8.210 nan 0.000 0.407 99 N N 0.237 118.954 118.700 0.029 0.000 2.069 99 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 99 N C 2.140 177.665 175.510 0.025 0.000 1.031 99 N CA 1.627 54.694 53.050 0.030 0.000 0.852 99 N CB 0.173 38.678 38.487 0.030 0.000 1.018 99 N HN 0.203 nan 8.380 nan 0.000 0.423 100 S N 0.318 116.031 115.700 0.022 0.000 2.359 100 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 100 S C 1.444 176.055 174.600 0.017 0.000 1.035 100 S CA 1.198 59.410 58.200 0.019 0.000 1.018 100 S CB -0.035 63.175 63.200 0.017 0.000 0.876 100 S HN 0.350 nan 8.310 nan 0.000 0.448 101 K N 0.574 120.985 120.400 0.018 0.000 2.358 101 K HA 0.150 4.469 4.320 -0.001 0.000 0.200 101 K C 0.429 177.040 176.600 0.017 0.000 1.030 101 K CA -0.072 56.225 56.287 0.017 0.000 1.097 101 K CB 0.526 33.035 32.500 0.016 0.000 0.862 101 K HN 0.267 nan 8.250 nan 0.000 0.534 102 T N 2.808 117.374 114.554 0.020 0.000 2.928 102 T HA 0.074 4.423 4.350 -0.001 0.000 0.305 102 T C -1.681 173.028 174.700 0.014 0.000 1.035 102 T CA -1.190 60.920 62.100 0.018 0.000 1.145 102 T CB 0.717 69.597 68.868 0.021 0.000 0.963 102 T HN 0.053 nan 8.240 nan 0.000 0.545 103 P HA 0.274 nan 4.420 nan 0.000 0.266 103 P C -0.345 176.958 177.300 0.004 0.000 1.381 103 P CA -0.031 63.072 63.100 0.005 0.000 0.940 103 P CB 0.195 31.895 31.700 -0.001 0.000 1.435 104 L N 0.712 121.941 121.223 0.009 0.000 2.282 104 L HA 0.348 4.687 4.340 -0.001 0.000 0.288 104 L C 0.616 177.508 176.870 0.037 0.000 1.033 104 L CA -0.889 53.962 54.840 0.019 0.000 0.807 104 L CB 1.530 43.598 42.059 0.014 0.000 1.209 104 L HN -0.239 nan 8.230 nan 0.000 0.423 105 K N 2.307 122.730 120.400 0.038 0.000 2.419 105 K HA 0.042 4.361 4.320 -0.001 0.000 0.282 105 K C 0.474 177.112 176.600 0.063 0.000 1.056 105 K CA -0.039 56.270 56.287 0.038 0.000 1.035 105 K CB 0.654 33.167 32.500 0.021 0.000 0.921 105 K HN 0.554 nan 8.250 nan 0.000 0.472 106 S N 3.182 118.920 115.700 0.064 0.000 2.806 106 S HA -0.211 4.258 4.470 -0.001 0.000 0.334 106 S C -0.459 174.215 174.600 0.122 0.000 1.226 106 S CA -0.006 58.251 58.200 0.094 0.000 1.017 106 S CB 0.049 63.290 63.200 0.068 0.000 0.712 106 S HN 0.380 nan 8.310 nan 0.000 0.491 107 Y N 6.765 127.091 120.300 0.042 0.000 2.335 107 Y HA 0.366 4.915 4.550 -0.001 0.000 0.331 107 Y C -1.642 174.284 175.900 0.044 0.000 1.094 107 Y CA -2.015 56.116 58.100 0.051 0.000 1.253 107 Y CB 0.701 39.207 38.460 0.076 0.000 1.203 107 Y HN 0.534 nan 8.280 nan 0.000 0.508 108 P HA -0.047 nan 4.420 nan 0.000 0.263 108 P C -0.194 177.122 177.300 0.025 0.000 1.195 108 P CA 0.566 63.579 63.100 -0.146 0.000 0.762 108 P CB 0.669 32.191 31.700 -0.297 0.000 0.799 109 L N 2.358 123.622 121.223 0.068 0.000 2.653 109 L HA 0.096 4.435 4.340 -0.001 0.000 0.232 109 L C 1.183 178.072 176.870 0.032 0.000 1.169 109 L CA 0.313 55.222 54.840 0.116 0.000 0.951 109 L CB -0.555 41.574 42.059 0.116 0.000 1.181 109 L HN 0.413 nan 8.230 nan 0.000 0.460 110 D N 0.184 120.547 120.400 -0.062 0.000 2.510 110 D HA 0.055 4.694 4.640 -0.001 0.000 0.234 110 D C 0.740 176.849 176.300 -0.318 0.000 1.178 110 D CA -0.207 53.715 54.000 -0.129 0.000 0.816 110 D CB 0.184 40.959 40.800 -0.042 0.000 1.143 110 D HN 0.351 nan 8.370 nan 0.000 0.526 111 I N -1.188 119.169 120.570 -0.355 0.000 2.779 111 I HA 0.251 4.421 4.170 -0.001 0.000 0.285 111 I C 0.597 176.368 176.117 -0.577 0.000 1.134 111 I CA -0.188 60.855 61.300 -0.429 0.000 1.398 111 I CB 0.808 38.495 38.000 -0.523 0.000 1.404 111 I HN -0.188 nan 8.210 nan 0.000 0.587 112 H N 2.056 121.103 119.070 -0.039 0.000 2.916 112 H HA 0.156 4.711 4.556 -0.001 0.000 0.229 112 H C 0.208 175.652 175.328 0.194 0.000 0.917 112 H CA -0.174 55.963 56.048 0.150 0.000 1.048 112 H CB 0.006 29.826 29.762 0.096 0.000 1.417 112 H HN 0.710 nan 8.280 nan 0.000 0.445 113 N N 1.371 120.189 118.700 0.196 0.000 2.395 113 N HA -0.068 4.671 4.740 -0.001 0.000 0.246 113 N C 1.427 177.077 175.510 0.233 0.000 1.246 113 N CA 0.267 53.417 53.050 0.168 0.000 0.879 113 N CB 1.122 39.661 38.487 0.087 0.000 1.098 113 N HN -0.177 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 -0.254 3.866 4.120 -0.001 0.000 0.246 114 V C 2.197 178.396 176.094 0.174 0.000 1.047 114 V CA 1.615 64.049 62.300 0.223 0.000 1.015 114 V CB -0.697 31.224 31.823 0.163 0.000 0.642 114 V HN 0.717 nan 8.190 nan 0.000 0.446 115 Q N -0.339 119.527 119.800 0.110 0.000 2.181 115 Q HA -0.230 4.109 4.340 -0.001 0.000 0.205 115 Q C 1.994 178.033 176.000 0.065 0.000 0.980 115 Q CA 1.690 57.538 55.803 0.075 0.000 0.862 115 Q CB -0.592 28.175 28.738 0.050 0.000 0.905 115 Q HN 0.654 nan 8.270 nan 0.000 0.429 116 D N -0.222 120.206 120.400 0.048 0.000 2.078 116 D HA -0.137 4.502 4.640 -0.001 0.000 0.193 116 D C 1.910 178.203 176.300 -0.011 0.000 0.990 116 D CA 1.019 55.000 54.000 -0.032 0.000 0.827 116 D CB -0.347 40.378 40.800 -0.124 0.000 0.975 116 D HN 0.361 nan 8.370 nan 0.000 0.451 117 H N -0.065 119.058 119.070 0.089 0.000 2.352 117 H HA -0.098 4.457 4.556 -0.001 0.000 0.299 117 H C 2.231 177.651 175.328 0.154 0.000 1.097 117 H CA 0.623 56.778 56.048 0.177 0.000 1.311 117 H CB -0.299 29.592 29.762 0.215 0.000 1.377 117 H HN 0.077 nan 8.280 nan 0.000 0.504 118 L N 1.362 122.719 121.223 0.223 0.000 1.990 118 L HA -0.201 4.138 4.340 -0.001 0.000 0.213 118 L C 2.383 179.316 176.870 0.105 0.000 1.072 118 L CA 1.736 56.655 54.840 0.130 0.000 0.755 118 L CB -0.512 41.598 42.059 0.085 0.000 0.889 118 L HN 0.135 nan 8.230 nan 0.000 0.432 119 K N -1.096 119.353 120.400 0.081 0.000 2.026 119 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 119 K C 1.971 178.609 176.600 0.065 0.000 1.048 119 K CA 1.153 57.473 56.287 0.055 0.000 0.929 119 K CB -0.155 32.360 32.500 0.024 0.000 0.713 119 K HN 0.236 nan 8.250 nan 0.000 0.439 120 E N 1.102 121.336 120.200 0.058 0.000 2.085 120 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 120 E C 2.153 178.887 176.600 0.222 0.000 0.994 120 E CA 1.082 57.509 56.400 0.045 0.000 0.801 120 E CB -0.258 29.339 29.700 -0.172 0.000 0.743 120 E HN 0.289 nan 8.360 nan 0.000 0.453 121 L N 0.522 121.930 121.223 0.310 0.000 1.994 121 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 121 L C 2.607 179.622 176.870 0.241 0.000 1.071 121 L CA 1.246 56.278 54.840 0.320 0.000 0.745 121 L CB -0.634 41.532 42.059 0.178 0.000 0.892 121 L HN 0.069 nan 8.230 nan 0.000 0.431 122 A N -0.068 122.827 122.820 0.125 0.000 1.958 122 A HA -0.296 4.023 4.320 -0.001 0.000 0.221 122 A C 1.888 179.550 177.584 0.131 0.000 1.178 122 A CA 2.372 54.469 52.037 0.100 0.000 0.642 122 A CB -0.638 18.403 19.000 0.069 0.000 0.816 122 A HN 0.422 nan 8.150 nan 0.000 0.453 123 D N -0.691 119.780 120.400 0.120 0.000 2.077 123 D HA -0.106 4.533 4.640 -0.001 0.000 0.196 123 D C 2.252 178.613 176.300 0.101 0.000 0.986 123 D CA 1.106 55.160 54.000 0.090 0.000 0.829 123 D CB -0.347 40.491 40.800 0.063 0.000 0.983 123 D HN 0.267 nan 8.370 nan 0.000 0.453 124 R N 0.118 120.704 120.500 0.142 0.000 2.091 124 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 124 R C 2.387 178.710 176.300 0.038 0.000 1.136 124 R CA 0.839 56.999 56.100 0.100 0.000 0.959 124 R CB -1.234 29.157 30.300 0.153 0.000 0.856 124 R HN 0.376 nan 8.270 nan 0.000 0.437 125 Y N 1.118 121.405 120.300 -0.022 0.000 2.200 125 Y HA -0.115 4.434 4.550 -0.001 0.000 0.290 125 Y C 2.597 178.449 175.900 -0.080 0.000 1.137 125 Y CA 1.263 59.318 58.100 -0.074 0.000 1.163 125 Y CB -0.635 37.788 38.460 -0.062 0.000 0.988 125 Y HN 0.125 nan 8.280 nan 0.000 0.518 126 A N 0.123 123.009 122.820 0.110 0.000 1.908 126 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 126 A C 2.275 179.855 177.584 -0.007 0.000 1.181 126 A CA 1.862 53.927 52.037 0.045 0.000 0.627 126 A CB -1.064 17.966 19.000 0.051 0.000 0.818 126 A HN 0.478 nan 8.150 nan 0.000 0.445 127 I N -0.469 120.092 120.570 -0.016 0.000 2.113 127 I HA -0.240 3.929 4.170 -0.001 0.000 0.238 127 I C 2.388 178.459 176.117 -0.078 0.000 1.070 127 I CA 1.520 62.797 61.300 -0.037 0.000 1.332 127 I CB -0.454 37.528 38.000 -0.031 0.000 1.044 127 I HN 0.175 nan 8.210 nan 0.000 0.402 128 V N 1.067 120.894 119.914 -0.145 0.000 2.343 128 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 128 V C 2.689 178.665 176.094 -0.197 0.000 1.051 128 V CA 1.934 64.098 62.300 -0.227 0.000 1.036 128 V CB -1.199 30.352 31.823 -0.455 0.000 0.654 128 V HN 0.502 nan 8.190 nan 0.000 0.451 129 A N 0.741 123.455 122.820 -0.176 0.000 1.851 129 A HA -0.309 4.010 4.320 -0.001 0.000 0.216 129 A C 2.071 179.608 177.584 -0.079 0.000 1.195 129 A CA 2.491 54.451 52.037 -0.128 0.000 0.622 129 A CB -1.027 17.926 19.000 -0.078 0.000 0.831 129 A HN 0.684 nan 8.150 nan 0.000 0.444 130 N N -0.540 118.127 118.700 -0.055 0.000 2.149 130 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 130 N C 1.574 177.063 175.510 -0.034 0.000 1.019 130 N CA 1.195 54.222 53.050 -0.038 0.000 0.857 130 N CB -0.185 38.287 38.487 -0.025 0.000 0.997 130 N HN 0.613 nan 8.380 nan 0.000 0.426 131 D N 0.962 121.339 120.400 -0.037 0.000 2.084 131 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 131 D C 1.931 178.223 176.300 -0.012 0.000 0.985 131 D CA 0.579 54.565 54.000 -0.022 0.000 0.826 131 D CB -0.420 40.368 40.800 -0.021 0.000 0.978 131 D HN -0.033 nan 8.370 nan 0.000 0.456 132 V N 0.624 120.534 119.914 -0.006 0.000 2.490 132 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 132 V C 2.623 178.710 176.094 -0.012 0.000 1.061 132 V CA 2.213 64.527 62.300 0.023 0.000 1.064 132 V CB -0.480 31.401 31.823 0.095 0.000 0.670 132 V HN 0.183 nan 8.190 nan 0.000 0.461 133 R N -0.273 120.208 120.500 -0.031 0.000 2.092 133 R HA -0.123 4.216 4.340 -0.001 0.000 0.231 133 R C 2.332 178.613 176.300 -0.031 0.000 1.119 133 R CA 1.641 57.718 56.100 -0.040 0.000 0.970 133 R CB -0.166 30.106 30.300 -0.047 0.000 0.864 133 R HN 0.476 nan 8.270 nan 0.000 0.440 134 K N -0.377 120.009 120.400 -0.025 0.000 2.167 134 K HA 0.027 4.346 4.320 -0.001 0.000 0.203 134 K C 1.926 178.515 176.600 -0.018 0.000 1.052 134 K CA 0.901 57.176 56.287 -0.020 0.000 0.956 134 K CB 0.080 32.569 32.500 -0.017 0.000 0.735 134 K HN 0.185 nan 8.250 nan 0.000 0.451 135 A N 1.581 124.392 122.820 -0.015 0.000 2.070 135 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 135 A C 1.987 179.558 177.584 -0.021 0.000 1.159 135 A CA 1.010 53.038 52.037 -0.014 0.000 0.656 135 A CB -0.588 18.407 19.000 -0.007 0.000 0.800 135 A HN 0.158 nan 8.150 nan 0.000 0.453 136 I N -0.393 120.162 120.570 -0.025 0.000 2.099 136 I HA -0.224 3.945 4.170 -0.001 0.000 0.239 136 I C 2.643 178.744 176.117 -0.025 0.000 1.066 136 I CA 1.459 62.741 61.300 -0.030 0.000 1.324 136 I CB -0.723 37.256 38.000 -0.034 0.000 1.037 136 I HN 0.389 nan 8.210 nan 0.000 0.401 137 G N -0.343 108.443 108.800 -0.023 0.000 2.598 137 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 137 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 137 G C 1.473 176.362 174.900 -0.018 0.000 1.131 137 G CA 0.253 45.340 45.100 -0.020 0.000 0.785 137 G HN 0.467 nan 8.290 nan 0.000 0.539 138 E N 0.129 120.318 120.200 -0.018 0.000 2.478 138 E HA 0.327 4.677 4.350 -0.001 0.000 0.194 138 E C 1.083 177.673 176.600 -0.017 0.000 1.045 138 E CA -0.160 56.231 56.400 -0.015 0.000 0.868 138 E CB 0.080 29.771 29.700 -0.014 0.000 0.885 138 E HN 0.287 nan 8.360 nan 0.000 0.505 139 A N 1.195 124.003 122.820 -0.019 0.000 2.276 139 A HA 0.216 4.535 4.320 -0.001 0.000 0.300 139 A C 0.529 178.101 177.584 -0.020 0.000 1.235 139 A CA -0.520 51.504 52.037 -0.021 0.000 0.867 139 A CB 0.676 19.660 19.000 -0.026 0.000 1.137 139 A HN 0.133 nan 8.150 nan 0.000 0.527 140 K N 1.467 121.856 120.400 -0.018 0.000 2.031 140 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 140 K C 0.201 176.790 176.600 -0.018 0.000 1.049 140 K CA 0.995 57.272 56.287 -0.017 0.000 0.939 140 K CB -0.100 32.391 32.500 -0.015 0.000 0.717 140 K HN 0.753 nan 8.250 nan 0.000 0.438 141 D N 1.775 122.162 120.400 -0.021 0.000 2.412 141 D HA -0.058 4.581 4.640 -0.001 0.000 0.257 141 D C 0.450 176.736 176.300 -0.023 0.000 1.217 141 D CA 0.215 54.201 54.000 -0.022 0.000 0.897 141 D CB 0.529 41.314 40.800 -0.025 0.000 1.132 141 D HN 0.050 nan 8.370 nan 0.000 0.493 142 D N 3.352 123.740 120.400 -0.021 0.000 2.106 142 D HA -0.192 4.447 4.640 -0.001 0.000 0.191 142 D C 1.056 177.343 176.300 -0.022 0.000 0.997 142 D CA 1.147 55.135 54.000 -0.020 0.000 0.834 142 D CB 0.136 40.925 40.800 -0.018 0.000 0.956 142 D HN 0.548 nan 8.370 nan 0.000 0.448 143 D N 0.217 120.603 120.400 -0.023 0.000 2.106 143 D HA -0.116 4.523 4.640 -0.001 0.000 0.191 143 D C 2.096 178.379 176.300 -0.028 0.000 0.997 143 D CA 1.333 55.319 54.000 -0.024 0.000 0.834 143 D CB -0.696 40.089 40.800 -0.026 0.000 0.956 143 D HN 0.151 nan 8.370 nan 0.000 0.448 144 T N 0.471 115.006 114.554 -0.031 0.000 2.833 144 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 144 T C 1.928 176.605 174.700 -0.039 0.000 1.054 144 T CA 1.383 63.460 62.100 -0.038 0.000 1.135 144 T CB -0.247 68.598 68.868 -0.037 0.000 0.869 144 T HN 0.216 nan 8.240 nan 0.000 0.466 145 A N 1.411 124.212 122.820 -0.033 0.000 1.930 145 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 145 A C 2.076 179.639 177.584 -0.034 0.000 1.175 145 A CA 1.878 53.895 52.037 -0.033 0.000 0.627 145 A CB -0.736 18.248 19.000 -0.028 0.000 0.815 145 A HN 0.499 nan 8.150 nan 0.000 0.443 146 D N 0.022 120.404 120.400 -0.029 0.000 2.084 146 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 146 D C 1.758 178.043 176.300 -0.025 0.000 0.990 146 D CA 1.610 55.596 54.000 -0.024 0.000 0.826 146 D CB -0.222 40.567 40.800 -0.019 0.000 0.971 146 D HN 0.458 nan 8.370 nan 0.000 0.453 147 I N 0.128 120.682 120.570 -0.028 0.000 2.151 147 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 147 I C 2.406 178.489 176.117 -0.056 0.000 1.080 147 I CA 0.894 62.178 61.300 -0.027 0.000 1.339 147 I CB -0.348 37.627 38.000 -0.041 0.000 1.039 147 I HN 0.168 nan 8.210 nan 0.000 0.409 148 L N -0.054 121.126 121.223 -0.072 0.000 2.083 148 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 148 L C 2.619 179.435 176.870 -0.089 0.000 1.083 148 L CA 1.497 56.283 54.840 -0.089 0.000 0.752 148 L CB -0.996 41.024 42.059 -0.064 0.000 0.899 148 L HN 0.295 nan 8.230 nan 0.000 0.433 149 T N -0.060 114.454 114.554 -0.067 0.000 2.708 149 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 149 T C 2.083 176.735 174.700 -0.081 0.000 1.037 149 T CA 1.270 63.331 62.100 -0.065 0.000 1.146 149 T CB -0.279 68.562 68.868 -0.044 0.000 0.865 149 T HN 0.441 nan 8.240 nan 0.000 0.435 150 A N 1.702 124.488 122.820 -0.056 0.000 1.883 150 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 150 A C 2.680 180.155 177.584 -0.182 0.000 1.186 150 A CA 2.024 54.051 52.037 -0.016 0.000 0.624 150 A CB -1.246 17.813 19.000 0.098 0.000 0.822 150 A HN 0.520 nan 8.150 nan 0.000 0.444 151 A N -0.875 121.696 122.820 -0.414 0.000 1.902 151 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 151 A C 2.500 179.843 177.584 -0.402 0.000 1.181 151 A CA 2.268 53.786 52.037 -0.864 0.000 0.623 151 A CB -1.013 17.655 19.000 -0.553 0.000 0.818 151 A HN 0.637 nan 8.150 nan 0.000 0.443 152 S N -0.603 114.968 115.700 -0.216 0.000 2.348 152 S HA -0.248 4.221 4.470 -0.001 0.000 0.221 152 S C 2.198 176.681 174.600 -0.196 0.000 1.033 152 S CA 1.800 59.906 58.200 -0.157 0.000 1.010 152 S CB -0.378 62.761 63.200 -0.102 0.000 0.891 152 S HN 0.567 nan 8.310 nan 0.000 0.442 153 R N 0.706 121.102 120.500 -0.173 0.000 2.119 153 R HA -0.127 4.212 4.340 -0.001 0.000 0.246 153 R C 1.875 178.040 176.300 -0.225 0.000 1.146 153 R CA 2.169 58.177 56.100 -0.153 0.000 0.962 153 R CB -0.478 29.765 30.300 -0.095 0.000 0.863 153 R HN 0.411 nan 8.270 nan 0.000 0.442 154 D N -0.344 119.860 120.400 -0.327 0.000 2.123 154 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 154 D C 1.871 177.572 176.300 -0.998 0.000 0.976 154 D CA 0.953 54.587 54.000 -0.610 0.000 0.831 154 D CB -0.046 40.451 40.800 -0.505 0.000 0.974 154 D HN 0.218 nan 8.370 nan 0.000 0.469 155 L N 0.671 121.500 121.223 -0.658 0.000 2.046 155 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 155 L C 1.858 178.581 176.870 -0.245 0.000 1.077 155 L CA 1.056 55.617 54.840 -0.466 0.000 0.747 155 L CB -0.158 41.709 42.059 -0.320 0.000 0.896 155 L HN -0.067 nan 8.230 nan 0.000 0.432 156 D N -0.343 119.937 120.400 -0.200 0.000 2.178 156 D HA -0.190 4.449 4.640 -0.001 0.000 0.202 156 D C 2.088 178.365 176.300 -0.039 0.000 0.974 156 D CA 0.961 54.905 54.000 -0.093 0.000 0.841 156 D CB 0.016 40.758 40.800 -0.096 0.000 0.953 156 D HN 0.218 nan 8.370 nan 0.000 0.478 157 K N -0.118 120.213 120.400 -0.114 0.000 2.057 157 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 157 K C 2.119 178.683 176.600 -0.060 0.000 1.050 157 K CA 0.750 57.014 56.287 -0.038 0.000 0.935 157 K CB -0.171 32.270 32.500 -0.097 0.000 0.715 157 K HN 0.164 nan 8.250 nan 0.000 0.439 158 F N 0.685 120.429 119.950 -0.344 0.000 2.113 158 F HA -0.214 4.312 4.527 -0.001 0.000 0.297 158 F C 2.337 177.898 175.800 -0.400 0.000 1.103 158 F CA -0.094 57.532 58.000 -0.625 0.000 1.248 158 F CB -0.215 38.234 39.000 -0.917 0.000 0.999 158 F HN 0.096 nan 8.300 nan 0.000 0.475 159 L N 0.539 121.777 121.223 0.025 0.000 2.013 159 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 159 L C 2.192 179.141 176.870 0.131 0.000 1.073 159 L CA 1.932 56.806 54.840 0.056 0.000 0.753 159 L CB -1.192 40.922 42.059 0.092 0.000 0.890 159 L HN 0.362 nan 8.230 nan 0.000 0.432 160 W N -0.063 121.228 121.300 -0.014 0.000 2.338 160 W HA -0.251 4.408 4.660 -0.001 0.000 0.304 160 W C 2.242 178.888 176.519 0.212 0.000 1.212 160 W CA 1.842 59.216 57.345 0.049 0.000 1.264 160 W CB -0.871 28.582 29.460 -0.011 0.000 1.142 160 W HN 0.220 nan 8.180 nan 0.000 0.512 161 F N 0.150 119.972 119.950 -0.214 0.000 2.146 161 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 161 F C 2.354 178.054 175.800 -0.168 0.000 1.096 161 F CA 1.240 59.027 58.000 -0.355 0.000 1.275 161 F CB -0.493 38.481 39.000 -0.044 0.000 1.008 161 F HN -0.189 nan 8.300 nan 0.000 0.480 162 I N 0.273 120.917 120.570 0.123 0.000 2.142 162 I HA -0.298 3.872 4.170 -0.001 0.000 0.240 162 I C 2.204 178.337 176.117 0.027 0.000 1.078 162 I CA 1.524 62.845 61.300 0.035 0.000 1.343 162 I CB -0.633 37.318 38.000 -0.083 0.000 1.046 162 I HN 0.161 nan 8.210 nan 0.000 0.405 163 E N 0.724 120.956 120.200 0.053 0.000 2.085 163 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 163 E C 2.240 178.875 176.600 0.058 0.000 0.994 163 E CA 1.624 58.069 56.400 0.074 0.000 0.801 163 E CB -0.106 29.671 29.700 0.127 0.000 0.743 163 E HN 0.364 nan 8.360 nan 0.000 0.453 164 S N 0.831 116.547 115.700 0.027 0.000 2.500 164 S HA -0.088 4.381 4.470 -0.001 0.000 0.239 164 S C 1.199 175.777 174.600 -0.037 0.000 0.989 164 S CA 0.813 59.009 58.200 -0.007 0.000 0.951 164 S CB -0.170 62.947 63.200 -0.138 0.000 0.759 164 S HN 0.259 nan 8.310 nan 0.000 0.523 165 N N 0.186 118.861 118.700 -0.041 0.000 2.280 165 N HA 0.278 5.017 4.740 -0.001 0.000 0.192 165 N C -0.244 175.262 175.510 -0.007 0.000 1.109 165 N CA 0.056 53.079 53.050 -0.044 0.000 0.855 165 N CB 0.296 38.743 38.487 -0.067 0.000 0.974 165 N HN 0.327 nan 8.380 nan 0.000 0.482 166 I N 1.830 122.408 120.570 0.013 0.000 2.396 166 I HA 0.015 4.185 4.170 -0.001 0.000 0.289 166 I C 0.682 176.814 176.117 0.025 0.000 1.056 166 I CA -0.188 61.127 61.300 0.026 0.000 1.365 166 I CB 0.581 38.603 38.000 0.036 0.000 1.407 166 I HN 0.148 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.213 120.200 0.022 0.000 2.725 167 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 167 E CA 0.000 56.412 56.400 0.021 0.000 0.976 167 E CB 0.000 29.711 29.700 0.019 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440