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 2wgl_1_B DATA FIRST_RESID 25 DATA SEQUENCE NNAHVDNEFL ILQVNDAVFP IGSYTHSFGL ETYIQQKKVT NKESALEYLK DATA SEQUENCE ANLSSQFLYT EXLSLKLTYE SALQQDLKKI LGVEEVIXLS TSPXELRLAN DATA SEQUENCE QKLGNRFIKT LQAXNELDXG EFFNAYAQKT KDPTHATSYG VFAASLGIEL DATA SEQUENCE KKALRHYLYA QTSNXVINCV KSVPLSQNDG QKILLSLQSP FNQLIEKTLE DATA SEQUENCE LDESHLCTA 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.611 175.510 0.168 0.000 1.280 25 N CA 0.000 53.103 53.050 0.089 0.000 0.885 25 N CB 0.000 38.521 38.487 0.056 0.000 1.341 26 N N 1.823 120.574 118.700 0.085 0.000 2.378 26 N HA 0.335 5.075 4.740 0.000 0.000 0.243 26 N C 0.959 176.453 175.510 -0.027 0.000 1.137 26 N CA 0.281 53.319 53.050 -0.020 0.000 0.862 26 N CB 0.536 38.966 38.487 -0.095 0.000 1.116 26 N HN 0.344 nan 8.380 nan 0.000 0.499 27 A N 0.860 123.766 122.820 0.143 0.000 1.978 27 A HA -0.198 4.122 4.320 0.000 0.000 0.220 27 A C 1.599 179.256 177.584 0.121 0.000 1.170 27 A CA 1.287 53.393 52.037 0.114 0.000 0.636 27 A CB -0.664 18.407 19.000 0.120 0.000 0.810 27 A HN 0.524 nan 8.150 nan 0.000 0.448 28 H N -1.584 117.494 119.070 0.013 0.000 2.539 28 H HA 0.340 4.896 4.556 -0.000 0.000 0.267 28 H C -0.170 175.175 175.328 0.028 0.000 0.982 28 H CA 0.207 56.266 56.048 0.018 0.000 1.146 28 H CB -1.157 28.613 29.762 0.013 0.000 1.382 28 H HN 0.159 nan 8.280 nan 0.000 0.577 29 V N 2.095 121.785 119.914 -0.374 0.000 2.472 29 V HA 0.148 4.268 4.120 0.000 0.000 0.290 29 V C -0.078 175.968 176.094 -0.080 0.000 1.037 29 V CA -0.699 61.439 62.300 -0.271 0.000 0.908 29 V CB 1.958 33.586 31.823 -0.325 0.000 0.985 29 V HN 0.246 nan 8.190 nan 0.000 0.454 30 D N 3.586 123.993 120.400 0.012 0.000 2.453 30 D HA 0.247 4.887 4.640 0.000 0.000 0.238 30 D C 0.704 177.031 176.300 0.045 0.000 1.088 30 D CA -0.442 53.599 54.000 0.069 0.000 0.854 30 D CB 1.158 42.096 40.800 0.230 0.000 1.076 30 D HN 0.379 nan 8.370 nan 0.000 0.533 31 N N 2.473 121.155 118.700 -0.029 0.000 2.348 31 N HA -0.139 4.601 4.740 0.000 0.000 0.185 31 N C 1.182 176.642 175.510 -0.084 0.000 1.019 31 N CA 0.629 53.643 53.050 -0.061 0.000 0.880 31 N CB 0.293 38.718 38.487 -0.104 0.000 0.965 31 N HN 0.560 nan 8.380 nan 0.000 0.437 32 E N -0.152 119.969 120.200 -0.131 0.000 2.110 32 E HA -0.080 4.270 4.350 0.000 0.000 0.193 32 E C 1.543 177.953 176.600 -0.318 0.000 0.988 32 E CA 0.794 57.031 56.400 -0.272 0.000 0.804 32 E CB -0.264 29.186 29.700 -0.417 0.000 0.745 32 E HN 0.404 nan 8.360 nan 0.000 0.458 33 F N 0.032 119.974 119.950 -0.012 0.000 2.317 33 F HA -0.005 4.522 4.527 -0.000 0.000 0.293 33 F C 2.190 177.993 175.800 0.006 0.000 1.085 33 F CA 0.094 58.097 58.000 0.005 0.000 1.390 33 F CB -0.462 38.545 39.000 0.011 0.000 1.077 33 F HN 0.001 nan 8.300 nan 0.000 0.517 34 L N 0.332 121.650 121.223 0.158 0.000 2.083 34 L HA -0.151 4.189 4.340 0.000 0.000 0.209 34 L C 2.151 179.080 176.870 0.099 0.000 1.083 34 L CA 1.488 56.398 54.840 0.116 0.000 0.752 34 L CB -0.715 41.404 42.059 0.099 0.000 0.899 34 L HN 0.208 nan 8.230 nan 0.000 0.433 35 I N -1.399 119.202 120.570 0.051 0.000 2.361 35 I HA -0.300 3.870 4.170 0.000 0.000 0.251 35 I C 2.116 178.252 176.117 0.032 0.000 1.133 35 I CA 1.168 62.482 61.300 0.024 0.000 1.413 35 I CB 0.101 37.985 38.000 -0.193 0.000 1.073 35 I HN 0.297 nan 8.210 nan 0.000 0.424 36 L N 0.013 121.264 121.223 0.047 0.000 2.072 36 L HA -0.223 4.117 4.340 0.000 0.000 0.205 36 L C 2.597 179.542 176.870 0.126 0.000 1.079 36 L CA 1.241 56.162 54.840 0.136 0.000 0.752 36 L CB -0.715 41.440 42.059 0.161 0.000 0.906 36 L HN 0.345 nan 8.230 nan 0.000 0.436 37 Q N 0.381 120.237 119.800 0.094 0.000 2.084 37 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 37 Q C 2.172 178.088 176.000 -0.140 0.000 0.978 37 Q CA 2.328 58.166 55.803 0.058 0.000 0.844 37 Q CB 0.044 28.830 28.738 0.080 0.000 0.898 37 Q HN 0.513 nan 8.270 nan 0.000 0.426 38 V N -1.675 118.026 119.914 -0.353 0.000 3.129 38 V HA 0.015 4.135 4.120 0.000 0.000 0.259 38 V C 1.227 177.184 176.094 -0.228 0.000 1.116 38 V CA 1.352 63.077 62.300 -0.959 0.000 1.127 38 V CB -0.325 31.018 31.823 -0.800 0.000 0.742 38 V HN 0.282 nan 8.190 nan 0.000 0.474 39 N N 0.730 119.472 118.700 0.070 0.000 2.336 39 N HA 0.062 4.802 4.740 0.000 0.000 0.189 39 N C 0.344 175.997 175.510 0.238 0.000 1.113 39 N CA 0.283 53.466 53.050 0.221 0.000 0.858 39 N CB -0.011 38.635 38.487 0.265 0.000 0.970 39 N HN 0.582 nan 8.380 nan 0.000 0.471 40 D N 0.529 121.048 120.400 0.199 0.000 2.389 40 D HA 0.137 4.777 4.640 0.000 0.000 0.247 40 D C 0.961 177.387 176.300 0.211 0.000 1.128 40 D CA -0.150 53.971 54.000 0.201 0.000 0.884 40 D CB 1.442 42.353 40.800 0.186 0.000 1.194 40 D HN 0.099 nan 8.370 nan 0.000 0.441 41 A N 3.407 126.308 122.820 0.135 0.000 2.131 41 A HA -0.117 4.203 4.320 0.000 0.000 0.220 41 A C 2.132 179.750 177.584 0.056 0.000 1.158 41 A CA 0.974 53.036 52.037 0.041 0.000 0.665 41 A CB -0.159 18.836 19.000 -0.008 0.000 0.795 41 A HN 0.495 nan 8.150 nan 0.000 0.460 42 V N -1.458 118.524 119.914 0.113 0.000 3.129 42 V HA 0.033 4.153 4.120 0.000 0.000 0.259 42 V C 0.899 177.086 176.094 0.154 0.000 1.116 42 V CA 0.138 62.500 62.300 0.104 0.000 1.127 42 V CB -0.837 31.046 31.823 0.099 0.000 0.742 42 V HN 0.554 nan 8.190 nan 0.000 0.474 43 F N 4.457 124.442 119.950 0.059 0.000 2.571 43 F HA 0.176 4.703 4.527 -0.000 0.000 0.390 43 F C -1.837 173.992 175.800 0.048 0.000 1.043 43 F CA -2.865 55.176 58.000 0.068 0.000 1.164 43 F CB 0.457 39.534 39.000 0.128 0.000 1.049 43 F HN 0.089 nan 8.300 nan 0.000 0.552 44 P HA 0.144 nan 4.420 nan 0.000 0.238 44 P C 0.397 177.565 177.300 -0.219 0.000 1.794 44 P CA 0.356 63.329 63.100 -0.211 0.000 1.088 44 P CB -0.435 31.142 31.700 -0.206 0.000 1.923 45 I N -2.180 118.331 120.570 -0.098 0.000 4.439 45 I HA 0.536 4.706 4.170 0.000 0.000 0.331 45 I C 0.564 176.687 176.117 0.009 0.000 1.345 45 I CA -0.319 60.962 61.300 -0.032 0.000 1.193 45 I CB 0.432 38.479 38.000 0.078 0.000 1.221 45 I HN 0.294 nan 8.210 nan 0.000 0.429 46 G N 1.736 110.532 108.800 -0.005 0.000 2.566 46 G HA2 -0.128 3.832 3.960 0.000 0.000 0.599 46 G HA3 -0.128 3.832 3.960 0.000 0.000 0.599 46 G C -0.707 174.184 174.900 -0.015 0.000 1.292 46 G CA -0.151 44.948 45.100 -0.001 0.000 0.922 46 G HN 0.411 nan 8.290 nan 0.000 0.514 47 S N -0.464 115.230 115.700 -0.011 0.000 2.545 47 S HA 0.619 5.089 4.470 0.000 0.000 0.275 47 S C 0.547 175.193 174.600 0.077 0.000 1.299 47 S CA -0.548 57.622 58.200 -0.050 0.000 1.048 47 S CB 0.021 63.208 63.200 -0.022 0.000 0.938 47 S HN 0.752 nan 8.310 nan 0.000 0.496 48 Y N 2.226 122.513 120.300 -0.022 0.000 2.641 48 Y HA 0.075 4.625 4.550 0.000 0.000 0.351 48 Y C 2.148 177.965 175.900 -0.137 0.000 1.269 48 Y CA 0.061 58.092 58.100 -0.116 0.000 1.485 48 Y CB -0.227 38.141 38.460 -0.153 0.000 1.364 48 Y HN 0.793 nan 8.280 nan 0.000 0.651 49 T N -3.658 110.839 114.554 -0.096 0.000 3.092 49 T HA 0.054 4.404 4.350 0.000 0.000 0.258 49 T C 0.959 175.710 174.700 0.085 0.000 1.031 49 T CA -0.011 62.112 62.100 0.039 0.000 0.925 49 T CB -0.368 68.502 68.868 0.003 0.000 1.036 49 T HN 0.617 nan 8.240 nan 0.000 0.544 50 H N 1.429 120.635 119.070 0.226 0.000 2.489 50 H HA -0.010 4.546 4.556 0.000 0.000 0.295 50 H C 2.490 177.945 175.328 0.212 0.000 1.082 50 H CA 1.203 57.362 56.048 0.186 0.000 1.295 50 H CB -0.432 29.390 29.762 0.100 0.000 1.380 50 H HN 0.519 nan 8.280 nan 0.000 0.548 51 S N 0.289 116.156 115.700 0.279 0.000 2.419 51 S HA -0.154 4.316 4.470 0.000 0.000 0.233 51 S C 1.981 176.694 174.600 0.189 0.000 1.016 51 S CA 0.443 58.759 58.200 0.194 0.000 0.974 51 S CB -0.458 62.810 63.200 0.114 0.000 0.786 51 S HN 0.205 nan 8.310 nan 0.000 0.492 52 F N 1.899 121.912 119.950 0.106 0.000 2.063 52 F HA -0.049 4.478 4.527 0.000 0.000 0.298 52 F C 2.580 178.459 175.800 0.130 0.000 1.109 52 F CA 1.853 59.913 58.000 0.100 0.000 1.212 52 F CB -0.915 38.140 39.000 0.092 0.000 0.973 52 F HN 0.393 nan 8.300 nan 0.000 0.480 53 G N -1.322 107.711 108.800 0.389 0.000 2.650 53 G HA2 -0.101 3.859 3.960 0.000 0.000 0.214 53 G HA3 -0.101 3.859 3.960 0.000 0.000 0.214 53 G C 1.414 176.546 174.900 0.386 0.000 1.136 53 G CA 0.608 45.928 45.100 0.366 0.000 0.789 53 G HN 0.335 nan 8.290 nan 0.000 0.536 54 L N 0.290 121.681 121.223 0.280 0.000 2.127 54 L HA 0.298 4.638 4.340 0.000 0.000 0.203 54 L C 2.229 179.140 176.870 0.069 0.000 1.080 54 L CA 1.619 56.537 54.840 0.130 0.000 0.768 54 L CB -0.268 41.834 42.059 0.073 0.000 0.924 54 L HN 0.083 nan 8.230 nan 0.000 0.444 55 E N -0.578 119.657 120.200 0.057 0.000 2.333 55 E HA -0.129 4.221 4.350 0.000 0.000 0.198 55 E C 1.863 178.464 176.600 0.002 0.000 1.007 55 E CA 1.345 57.746 56.400 0.001 0.000 0.845 55 E CB -0.256 29.421 29.700 -0.039 0.000 0.766 55 E HN 0.584 nan 8.360 nan 0.000 0.507 56 T N -0.924 113.652 114.554 0.036 0.000 2.851 56 T HA -0.077 4.273 4.350 0.000 0.000 0.262 56 T C 1.230 175.883 174.700 -0.078 0.000 1.043 56 T CA 0.885 62.967 62.100 -0.031 0.000 1.140 56 T CB -0.441 68.391 68.868 -0.059 0.000 0.872 56 T HN 0.230 nan 8.240 nan 0.000 0.446 57 Y N 0.940 121.192 120.300 -0.080 0.000 2.333 57 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 57 Y C 2.068 177.888 175.900 -0.133 0.000 1.144 57 Y CA 0.596 58.622 58.100 -0.124 0.000 1.228 57 Y CB -0.534 37.762 38.460 -0.273 0.000 0.985 57 Y HN 0.207 nan 8.280 nan 0.000 0.542 58 I N -0.934 119.639 120.570 0.006 0.000 2.206 58 I HA -0.251 3.919 4.170 0.000 0.000 0.239 58 I C 2.521 178.623 176.117 -0.026 0.000 1.078 58 I CA 1.125 62.409 61.300 -0.027 0.000 1.367 58 I CB -0.325 37.648 38.000 -0.044 0.000 1.078 58 I HN 0.087 nan 8.210 nan 0.000 0.413 59 Q N 1.309 121.090 119.800 -0.031 0.000 2.077 59 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 59 Q C 1.809 177.788 176.000 -0.036 0.000 0.989 59 Q CA 1.841 57.624 55.803 -0.033 0.000 0.853 59 Q CB -0.260 28.456 28.738 -0.037 0.000 0.907 59 Q HN 0.459 nan 8.270 nan 0.000 0.418 60 Q N -0.163 119.607 119.800 -0.049 0.000 2.329 60 Q HA 0.042 4.382 4.340 0.000 0.000 0.208 60 Q C -0.483 175.496 176.000 -0.034 0.000 0.934 60 Q CA 0.150 55.922 55.803 -0.053 0.000 0.951 60 Q CB 0.452 29.137 28.738 -0.089 0.000 1.017 60 Q HN 0.265 nan 8.270 nan 0.000 0.490 61 K N -0.662 119.727 120.400 -0.020 0.000 3.281 61 K HA -0.218 4.102 4.320 0.000 0.000 0.295 61 K C 0.781 177.389 176.600 0.013 0.000 1.233 61 K CA 0.864 57.148 56.287 -0.006 0.000 0.866 61 K CB -1.125 31.370 32.500 -0.007 0.000 1.265 61 K HN 0.121 nan 8.250 nan 0.000 0.482 62 K N 1.102 121.524 120.400 0.037 0.000 2.067 62 K HA 0.085 4.405 4.320 0.000 0.000 0.203 62 K C 0.507 177.151 176.600 0.072 0.000 1.048 62 K CA 0.951 57.294 56.287 0.093 0.000 0.954 62 K CB 0.541 33.177 32.500 0.225 0.000 0.737 62 K HN 0.075 nan 8.250 nan 0.000 0.444 63 V N 1.994 121.926 119.914 0.029 0.000 2.383 63 V HA 0.218 4.338 4.120 0.000 0.000 0.275 63 V C 0.701 176.779 176.094 -0.026 0.000 1.036 63 V CA 0.327 62.608 62.300 -0.033 0.000 0.889 63 V CB 1.146 32.874 31.823 -0.159 0.000 0.985 63 V HN 0.563 nan 8.190 nan 0.000 0.459 64 T N 0.009 114.556 114.554 -0.013 0.000 2.992 64 T HA 0.221 4.571 4.350 0.000 0.000 0.255 64 T C 0.381 175.075 174.700 -0.010 0.000 0.938 64 T CA 0.174 62.267 62.100 -0.011 0.000 0.895 64 T CB 0.306 69.173 68.868 -0.002 0.000 1.221 64 T HN 0.646 nan 8.240 nan 0.000 0.512 65 N N 0.335 119.031 118.700 -0.008 0.000 3.344 65 N HA 0.313 5.053 4.740 0.000 0.000 0.296 65 N C 0.421 175.928 175.510 -0.004 0.000 1.571 65 N CA -0.895 52.152 53.050 -0.006 0.000 0.844 65 N CB 1.316 39.801 38.487 -0.003 0.000 1.718 65 N HN -0.016 nan 8.380 nan 0.000 0.589 66 K N -0.234 120.164 120.400 -0.004 0.000 2.057 66 K HA -0.077 4.243 4.320 0.000 0.000 0.206 66 K C 0.704 177.302 176.600 -0.002 0.000 1.050 66 K CA 1.620 57.905 56.287 -0.004 0.000 0.935 66 K CB -0.085 32.412 32.500 -0.006 0.000 0.715 66 K HN 0.501 nan 8.250 nan 0.000 0.439 67 E N 0.526 120.725 120.200 -0.001 0.000 2.072 67 E HA -0.140 4.210 4.350 0.000 0.000 0.191 67 E C 2.022 178.627 176.600 0.009 0.000 0.985 67 E CA 1.799 58.200 56.400 0.000 0.000 0.801 67 E CB -0.106 29.595 29.700 0.001 0.000 0.750 67 E HN 0.460 nan 8.360 nan 0.000 0.452 68 S N 0.093 115.802 115.700 0.015 0.000 2.428 68 S HA 0.062 4.532 4.470 0.000 0.000 0.230 68 S C 2.122 176.748 174.600 0.044 0.000 1.014 68 S CA 0.653 58.870 58.200 0.029 0.000 0.957 68 S CB -0.060 63.156 63.200 0.027 0.000 0.784 68 S HN 0.249 nan 8.310 nan 0.000 0.499 69 A N 1.887 124.725 122.820 0.029 0.000 1.897 69 A HA 0.181 4.501 4.320 0.000 0.000 0.215 69 A C 2.177 179.808 177.584 0.079 0.000 1.181 69 A CA 1.315 53.384 52.037 0.054 0.000 0.620 69 A CB -0.857 18.154 19.000 0.019 0.000 0.821 69 A HN 0.521 nan 8.150 nan 0.000 0.443 70 L N -0.210 121.028 121.223 0.024 0.000 2.046 70 L HA -0.143 4.197 4.340 0.000 0.000 0.208 70 L C 2.121 178.981 176.870 -0.017 0.000 1.077 70 L CA 2.268 57.101 54.840 -0.011 0.000 0.747 70 L CB -0.545 41.496 42.059 -0.029 0.000 0.896 70 L HN 0.309 nan 8.230 nan 0.000 0.432 71 E N -1.002 119.203 120.200 0.008 0.000 2.077 71 E HA -0.272 4.078 4.350 0.000 0.000 0.193 71 E C 2.118 178.714 176.600 -0.006 0.000 0.989 71 E CA 1.705 58.106 56.400 0.002 0.000 0.800 71 E CB -0.688 29.024 29.700 0.021 0.000 0.746 71 E HN 0.734 nan 8.360 nan 0.000 0.452 72 Y N 1.110 121.347 120.300 -0.106 0.000 2.181 72 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 72 Y C 2.122 177.915 175.900 -0.178 0.000 1.146 72 Y CA 1.343 59.330 58.100 -0.188 0.000 1.164 72 Y CB -0.320 37.983 38.460 -0.262 0.000 0.982 72 Y HN -0.061 nan 8.280 nan 0.000 0.515 73 L N 0.295 121.361 121.223 -0.261 0.000 2.056 73 L HA -0.198 4.143 4.340 0.000 0.000 0.207 73 L C 2.522 179.218 176.870 -0.291 0.000 1.078 73 L CA 1.649 56.279 54.840 -0.350 0.000 0.749 73 L CB -0.500 41.478 42.059 -0.135 0.000 0.901 73 L HN 0.130 nan 8.230 nan 0.000 0.433 74 K N -0.066 120.224 120.400 -0.184 0.000 2.063 74 K HA -0.174 4.146 4.320 0.000 0.000 0.208 74 K C 2.227 178.752 176.600 -0.125 0.000 1.048 74 K CA 1.430 57.639 56.287 -0.130 0.000 0.928 74 K CB -0.267 32.179 32.500 -0.090 0.000 0.713 74 K HN 0.299 nan 8.250 nan 0.000 0.442 75 A N 1.672 124.396 122.820 -0.159 0.000 1.877 75 A HA -0.236 4.084 4.320 0.000 0.000 0.216 75 A C 1.949 179.437 177.584 -0.160 0.000 1.186 75 A CA 2.007 53.966 52.037 -0.130 0.000 0.620 75 A CB -0.719 18.208 19.000 -0.121 0.000 0.822 75 A HN 0.319 nan 8.150 nan 0.000 0.443 76 N N 0.042 118.538 118.700 -0.340 0.000 2.120 76 N HA -0.081 4.659 4.740 0.000 0.000 0.188 76 N C 1.535 176.981 175.510 -0.108 0.000 1.024 76 N CA 1.529 54.394 53.050 -0.308 0.000 0.852 76 N CB -0.414 37.696 38.487 -0.628 0.000 1.003 76 N HN 0.473 nan 8.380 nan 0.000 0.424 77 L N -0.293 120.855 121.223 -0.124 0.000 2.083 77 L HA -0.098 4.242 4.340 0.000 0.000 0.209 77 L C 1.914 178.868 176.870 0.141 0.000 1.083 77 L CA 1.447 56.305 54.840 0.030 0.000 0.752 77 L CB -0.423 41.630 42.059 -0.010 0.000 0.899 77 L HN 0.331 nan 8.230 nan 0.000 0.433 78 S N -2.317 113.425 115.700 0.070 0.000 2.556 78 S HA 0.054 4.524 4.470 0.000 0.000 0.216 78 S C 1.305 176.014 174.600 0.181 0.000 0.970 78 S CA 0.114 58.374 58.200 0.099 0.000 0.912 78 S CB 0.180 63.418 63.200 0.063 0.000 0.790 78 S HN 0.463 nan 8.310 nan 0.000 0.504 79 S N 1.435 117.232 115.700 0.163 0.000 3.325 79 S HA 0.252 4.722 4.470 0.000 0.000 0.174 79 S C 1.631 176.383 174.600 0.253 0.000 0.791 79 S CA 0.088 58.409 58.200 0.202 0.000 1.138 79 S CB -0.709 62.548 63.200 0.095 0.000 0.696 79 S HN 0.280 nan 8.310 nan 0.000 0.698 80 Q N -0.280 119.627 119.800 0.178 0.000 2.135 80 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 80 Q C 1.947 178.058 176.000 0.184 0.000 0.981 80 Q CA 1.643 57.551 55.803 0.175 0.000 0.856 80 Q CB -0.382 28.445 28.738 0.148 0.000 0.902 80 Q HN 0.642 nan 8.270 nan 0.000 0.425 81 F N 0.190 120.171 119.950 0.052 0.000 2.171 81 F HA -0.206 4.322 4.527 0.000 0.000 0.300 81 F C 1.680 177.482 175.800 0.004 0.000 1.090 81 F CA 1.058 59.072 58.000 0.024 0.000 1.293 81 F CB -0.180 38.801 39.000 -0.032 0.000 1.013 81 F HN 0.202 nan 8.300 nan 0.000 0.486 82 L N -0.390 120.841 121.223 0.013 0.000 2.007 82 L HA -0.149 4.191 4.340 0.000 0.000 0.205 82 L C 1.846 178.570 176.870 -0.242 0.000 1.073 82 L CA 1.973 56.708 54.840 -0.175 0.000 0.744 82 L CB -1.489 40.472 42.059 -0.162 0.000 0.898 82 L HN 0.169 nan 8.230 nan 0.000 0.435 83 Y N -0.787 119.482 120.300 -0.052 0.000 2.561 83 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 83 Y C 2.034 177.912 175.900 -0.037 0.000 1.141 83 Y CA 1.197 59.279 58.100 -0.031 0.000 1.303 83 Y CB -0.236 38.228 38.460 0.006 0.000 1.015 83 Y HN 0.259 nan 8.280 nan 0.000 0.547 84 T N -1.758 112.825 114.554 0.049 0.000 3.286 84 T HA 0.074 4.424 4.350 0.000 0.000 0.237 84 T C 0.605 175.239 174.700 -0.110 0.000 0.969 84 T CA -0.148 61.953 62.100 0.000 0.000 1.298 84 T CB 0.132 69.021 68.868 0.036 0.000 1.053 84 T HN 0.031 nan 8.240 nan 0.000 0.402 88 S N 0.347 115.966 115.700 -0.134 0.000 2.382 88 S HA -0.178 4.292 4.470 0.000 0.000 0.228 88 S C 1.916 176.451 174.600 -0.108 0.000 1.027 88 S CA 1.639 59.784 58.200 -0.093 0.000 0.991 88 S CB -0.858 62.297 63.200 -0.075 0.000 0.823 88 S HN 0.485 nan 8.310 nan 0.000 0.469 89 L N 1.335 122.442 121.223 -0.193 0.000 1.989 89 L HA -0.131 4.209 4.340 0.000 0.000 0.211 89 L C 2.872 179.693 176.870 -0.081 0.000 1.071 89 L CA 2.103 56.828 54.840 -0.191 0.000 0.749 89 L CB -0.448 41.377 42.059 -0.390 0.000 0.890 89 L HN 0.357 nan 8.230 nan 0.000 0.431 90 K N -0.239 120.092 120.400 -0.115 0.000 2.097 90 K HA -0.197 4.123 4.320 0.000 0.000 0.206 90 K C 2.097 178.705 176.600 0.013 0.000 1.049 90 K CA 1.539 57.783 56.287 -0.072 0.000 0.933 90 K CB -0.136 32.297 32.500 -0.112 0.000 0.717 90 K HN 0.382 nan 8.250 nan 0.000 0.442 91 L N 0.534 121.752 121.223 -0.008 0.000 2.046 91 L HA -0.162 4.178 4.340 0.000 0.000 0.208 91 L C 2.642 179.529 176.870 0.029 0.000 1.077 91 L CA 1.879 56.727 54.840 0.013 0.000 0.747 91 L CB -0.808 41.252 42.059 0.003 0.000 0.896 91 L HN 0.419 nan 8.230 nan 0.000 0.432 92 T N -3.921 110.647 114.554 0.023 0.000 2.985 92 T HA -0.207 4.143 4.350 0.000 0.000 0.266 92 T C 1.772 176.487 174.700 0.026 0.000 1.076 92 T CA 0.575 62.680 62.100 0.010 0.000 1.135 92 T CB -0.511 68.337 68.868 -0.034 0.000 0.890 92 T HN 0.297 nan 8.240 nan 0.000 0.480 93 Y N 2.256 122.520 120.300 -0.060 0.000 2.114 93 Y HA -0.045 4.505 4.550 0.000 0.000 0.284 93 Y C 2.387 178.242 175.900 -0.075 0.000 1.143 93 Y CA 1.795 59.855 58.100 -0.066 0.000 1.135 93 Y CB -0.322 38.097 38.460 -0.069 0.000 0.980 93 Y HN 0.266 nan 8.280 nan 0.000 0.499 94 E N -0.649 119.663 120.200 0.187 0.000 2.051 94 E HA -0.185 4.165 4.350 0.000 0.000 0.192 94 E C 2.343 178.914 176.600 -0.049 0.000 0.991 94 E CA 1.498 57.946 56.400 0.080 0.000 0.799 94 E CB -0.241 29.510 29.700 0.085 0.000 0.748 94 E HN 0.350 nan 8.360 nan 0.000 0.449 95 S N 0.446 116.126 115.700 -0.034 0.000 2.399 95 S HA -0.157 4.313 4.470 0.000 0.000 0.231 95 S C 2.026 176.537 174.600 -0.149 0.000 1.022 95 S CA 0.910 59.079 58.200 -0.052 0.000 0.983 95 S CB -0.131 63.076 63.200 0.011 0.000 0.803 95 S HN 0.379 nan 8.310 nan 0.000 0.480 96 A N 1.276 123.983 122.820 -0.188 0.000 1.930 96 A HA 0.049 4.369 4.320 0.000 0.000 0.217 96 A C 2.034 179.254 177.584 -0.606 0.000 1.175 96 A CA 0.939 52.727 52.037 -0.414 0.000 0.627 96 A CB -0.605 18.295 19.000 -0.168 0.000 0.815 96 A HN 0.463 nan 8.150 nan 0.000 0.443 97 L N -0.916 120.054 121.223 -0.421 0.000 2.131 97 L HA -0.212 4.128 4.340 0.000 0.000 0.210 97 L C 2.352 179.038 176.870 -0.307 0.000 1.092 97 L CA 1.289 55.914 54.840 -0.358 0.000 0.759 97 L CB -0.395 41.504 42.059 -0.267 0.000 0.903 97 L HN 0.508 nan 8.230 nan 0.000 0.435 98 Q N -0.489 119.146 119.800 -0.275 0.000 2.360 98 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 98 Q C -0.076 175.764 176.000 -0.266 0.000 0.915 98 Q CA -0.143 55.535 55.803 -0.207 0.000 0.943 98 Q CB 0.422 29.088 28.738 -0.120 0.000 1.064 98 Q HN 0.350 nan 8.270 nan 0.000 0.511 99 Q N 1.161 120.634 119.800 -0.545 0.000 2.453 99 Q HA -0.197 4.144 4.340 0.000 0.000 0.294 99 Q C -0.715 175.222 176.000 -0.105 0.000 1.295 99 Q CA 0.459 55.815 55.803 -0.745 0.000 0.853 99 Q CB -0.987 27.522 28.738 -0.381 0.000 1.193 99 Q HN 0.241 nan 8.270 nan 0.000 0.461 100 D N 0.455 120.841 120.400 -0.023 0.000 2.540 100 D HA 0.113 4.753 4.640 0.000 0.000 0.251 100 D C 0.589 177.048 176.300 0.265 0.000 1.159 100 D CA -0.345 53.729 54.000 0.124 0.000 0.974 100 D CB 0.620 41.443 40.800 0.038 0.000 0.996 100 D HN 0.226 nan 8.370 nan 0.000 0.512 101 L N 3.725 125.175 121.223 0.378 0.000 2.127 101 L HA -0.099 4.241 4.340 0.000 0.000 0.211 101 L C 2.069 179.016 176.870 0.130 0.000 1.089 101 L CA 1.798 56.775 54.840 0.227 0.000 0.757 101 L CB -0.411 41.676 42.059 0.046 0.000 0.899 101 L HN 0.261 nan 8.230 nan 0.000 0.434 102 K N -0.801 119.660 120.400 0.103 0.000 2.057 102 K HA -0.195 4.125 4.320 0.000 0.000 0.207 102 K C 2.033 178.671 176.600 0.062 0.000 1.049 102 K CA 1.216 57.542 56.287 0.066 0.000 0.931 102 K CB 0.026 32.556 32.500 0.050 0.000 0.714 102 K HN 0.212 nan 8.250 nan 0.000 0.440 103 K N 0.733 121.173 120.400 0.066 0.000 2.097 103 K HA -0.097 4.223 4.320 0.000 0.000 0.205 103 K C 2.141 178.776 176.600 0.059 0.000 1.050 103 K CA 1.102 57.420 56.287 0.052 0.000 0.938 103 K CB -0.248 32.276 32.500 0.042 0.000 0.718 103 K HN 0.284 nan 8.250 nan 0.000 0.442 104 I N 1.106 121.726 120.570 0.083 0.000 2.142 104 I HA -0.281 3.889 4.170 0.000 0.000 0.240 104 I C 2.268 178.444 176.117 0.097 0.000 1.078 104 I CA 1.066 62.416 61.300 0.083 0.000 1.343 104 I CB -0.321 37.733 38.000 0.090 0.000 1.046 104 I HN 0.023 nan 8.210 nan 0.000 0.405 105 L N 0.358 121.642 121.223 0.102 0.000 2.079 105 L HA -0.171 4.169 4.340 0.000 0.000 0.210 105 L C 2.636 179.539 176.870 0.055 0.000 1.081 105 L CA 1.527 56.415 54.840 0.080 0.000 0.752 105 L CB -1.240 40.850 42.059 0.052 0.000 0.896 105 L HN 0.358 nan 8.230 nan 0.000 0.433 106 G N -0.453 108.375 108.800 0.048 0.000 2.402 106 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 106 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 106 G C 1.618 176.538 174.900 0.033 0.000 1.162 106 G CA 0.740 45.860 45.100 0.034 0.000 0.777 106 G HN 0.168 nan 8.290 nan 0.000 0.539 107 V N 0.779 120.716 119.914 0.038 0.000 2.343 107 V HA -0.190 3.930 4.120 0.000 0.000 0.247 107 V C 2.703 178.819 176.094 0.037 0.000 1.051 107 V CA 2.271 64.590 62.300 0.033 0.000 1.036 107 V CB -0.452 31.389 31.823 0.030 0.000 0.654 107 V HN 0.479 nan 8.190 nan 0.000 0.451 108 E N -0.453 119.778 120.200 0.051 0.000 2.150 108 E HA -0.255 4.095 4.350 0.000 0.000 0.193 108 E C 2.235 178.857 176.600 0.038 0.000 0.985 108 E CA 1.220 57.653 56.400 0.055 0.000 0.814 108 E CB -0.070 29.680 29.700 0.085 0.000 0.752 108 E HN 0.704 nan 8.360 nan 0.000 0.466 109 E N 0.701 120.920 120.200 0.032 0.000 2.031 109 E HA -0.186 4.164 4.350 0.000 0.000 0.193 109 E C 2.143 178.755 176.600 0.020 0.000 0.994 109 E CA 1.249 57.662 56.400 0.022 0.000 0.800 109 E CB 0.126 29.837 29.700 0.019 0.000 0.752 109 E HN 0.021 nan 8.360 nan 0.000 0.447 110 V N 1.662 121.589 119.914 0.021 0.000 2.282 110 V HA -0.253 3.867 4.120 0.000 0.000 0.249 110 V C 1.866 177.972 176.094 0.020 0.000 1.057 110 V CA 1.477 63.788 62.300 0.019 0.000 1.032 110 V CB -0.459 31.377 31.823 0.020 0.000 0.645 110 V HN 0.247 nan 8.190 nan 0.000 0.447 114 S N -0.905 114.804 115.700 0.014 0.000 2.512 114 S HA 0.158 4.628 4.470 0.000 0.000 0.216 114 S C 0.711 175.321 174.600 0.018 0.000 1.006 114 S CA 0.067 58.277 58.200 0.017 0.000 0.915 114 S CB 0.664 63.877 63.200 0.022 0.000 0.824 114 S HN 0.178 nan 8.310 nan 0.000 0.497 115 T N 3.336 117.897 114.554 0.012 0.000 2.817 115 T HA 0.515 4.865 4.350 0.000 0.000 0.293 115 T C 0.005 174.704 174.700 -0.000 0.000 0.964 115 T CA -0.220 61.883 62.100 0.005 0.000 1.085 115 T CB 1.066 69.929 68.868 -0.008 0.000 0.921 115 T HN 0.325 nan 8.240 nan 0.000 0.502 116 S N 3.031 118.733 115.700 0.004 0.000 2.556 116 S HA 0.799 5.269 4.470 0.000 0.000 0.271 116 S C -3.013 171.594 174.600 0.013 0.000 1.135 116 S CA -1.350 56.855 58.200 0.008 0.000 0.858 116 S CB 1.158 64.372 63.200 0.024 0.000 1.114 116 S HN 0.429 nan 8.310 nan 0.000 0.468 120 L N 1.863 122.834 121.223 -0.420 0.000 2.093 120 L HA 0.105 4.445 4.340 0.000 0.000 0.208 120 L C 2.263 178.943 176.870 -0.317 0.000 1.085 120 L CA 2.147 56.548 54.840 -0.732 0.000 0.755 120 L CB -0.227 41.408 42.059 -0.706 0.000 0.904 120 L HN 0.141 nan 8.230 nan 0.000 0.435 121 R N -0.597 119.802 120.500 -0.168 0.000 2.073 121 R HA -0.154 4.186 4.340 0.000 0.000 0.234 121 R C 2.254 178.518 176.300 -0.060 0.000 1.134 121 R CA 2.011 58.061 56.100 -0.084 0.000 0.952 121 R CB -0.401 29.872 30.300 -0.044 0.000 0.850 121 R HN 0.465 nan 8.270 nan 0.000 0.433 122 L N 0.171 121.364 121.223 -0.050 0.000 2.093 122 L HA -0.091 4.249 4.340 0.000 0.000 0.208 122 L C 2.720 179.582 176.870 -0.013 0.000 1.085 122 L CA 1.143 55.972 54.840 -0.018 0.000 0.755 122 L CB -0.547 41.513 42.059 0.001 0.000 0.904 122 L HN 0.340 nan 8.230 nan 0.000 0.435 123 A N 0.330 123.126 122.820 -0.041 0.000 1.898 123 A HA -0.191 4.129 4.320 0.000 0.000 0.216 123 A C 2.050 179.629 177.584 -0.008 0.000 1.181 123 A CA 1.730 53.759 52.037 -0.014 0.000 0.620 123 A CB -0.490 18.494 19.000 -0.027 0.000 0.819 123 A HN 0.405 nan 8.150 nan 0.000 0.442 124 N N -0.272 118.404 118.700 -0.040 0.000 2.120 124 N HA -0.190 4.550 4.740 0.000 0.000 0.188 124 N C 1.865 177.395 175.510 0.034 0.000 1.024 124 N CA 1.597 54.647 53.050 -0.000 0.000 0.852 124 N CB -0.529 37.948 38.487 -0.016 0.000 1.003 124 N HN 0.752 nan 8.380 nan 0.000 0.424 125 Q N 0.889 120.701 119.800 0.021 0.000 2.084 125 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 125 Q C 1.963 177.989 176.000 0.045 0.000 0.978 125 Q CA 1.467 57.290 55.803 0.032 0.000 0.844 125 Q CB 0.049 28.797 28.738 0.016 0.000 0.898 125 Q HN 0.275 nan 8.270 nan 0.000 0.426 126 K N -0.139 120.284 120.400 0.038 0.000 2.057 126 K HA -0.161 4.159 4.320 0.000 0.000 0.206 126 K C 2.089 178.728 176.600 0.064 0.000 1.050 126 K CA 0.944 57.257 56.287 0.044 0.000 0.935 126 K CB -0.121 32.401 32.500 0.036 0.000 0.715 126 K HN 0.204 nan 8.250 nan 0.000 0.439 127 L N 0.787 122.053 121.223 0.072 0.000 2.046 127 L HA -0.036 4.304 4.340 0.000 0.000 0.208 127 L C 2.116 179.070 176.870 0.139 0.000 1.077 127 L CA 2.183 57.077 54.840 0.090 0.000 0.747 127 L CB -0.909 41.201 42.059 0.087 0.000 0.896 127 L HN 0.315 nan 8.230 nan 0.000 0.432 128 G N -1.080 107.811 108.800 0.152 0.000 2.421 128 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 128 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 128 G C 1.445 176.485 174.900 0.234 0.000 1.171 128 G CA 1.002 46.232 45.100 0.216 0.000 0.775 128 G HN 0.523 nan 8.290 nan 0.000 0.543 129 N N -0.278 118.506 118.700 0.139 0.000 2.120 129 N HA -0.054 4.686 4.740 0.000 0.000 0.188 129 N C 2.410 177.989 175.510 0.115 0.000 1.024 129 N CA 0.598 53.708 53.050 0.101 0.000 0.852 129 N CB -0.011 38.504 38.487 0.047 0.000 1.003 129 N HN 0.046 nan 8.380 nan 0.000 0.424 130 R N 0.174 120.742 120.500 0.113 0.000 2.092 130 R HA -0.080 4.260 4.340 0.000 0.000 0.231 130 R C 1.930 178.301 176.300 0.118 0.000 1.119 130 R CA 0.735 56.881 56.100 0.076 0.000 0.970 130 R CB -0.871 29.456 30.300 0.045 0.000 0.864 130 R HN 0.326 nan 8.270 nan 0.000 0.440 131 F N 1.557 121.555 119.950 0.080 0.000 2.095 131 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 131 F C 2.177 178.117 175.800 0.234 0.000 1.104 131 F CA 1.513 59.624 58.000 0.185 0.000 1.232 131 F CB -0.192 38.965 39.000 0.261 0.000 0.987 131 F HN -0.136 nan 8.300 nan 0.000 0.475 132 I N 0.115 120.881 120.570 0.326 0.000 2.179 132 I HA -0.298 3.872 4.170 0.000 0.000 0.242 132 I C 2.277 178.473 176.117 0.131 0.000 1.088 132 I CA 1.034 62.507 61.300 0.288 0.000 1.357 132 I CB -0.515 37.648 38.000 0.271 0.000 1.051 132 I HN 0.019 nan 8.210 nan 0.000 0.409 133 K N 0.502 120.945 120.400 0.071 0.000 2.097 133 K HA -0.105 4.215 4.320 0.000 0.000 0.206 133 K C 2.122 178.699 176.600 -0.039 0.000 1.049 133 K CA 1.558 57.856 56.287 0.018 0.000 0.933 133 K CB -0.965 31.537 32.500 0.003 0.000 0.717 133 K HN 0.312 nan 8.250 nan 0.000 0.442 134 T N 2.062 116.548 114.554 -0.114 0.000 2.821 134 T HA -0.026 4.324 4.350 0.000 0.000 0.267 134 T C 2.019 176.641 174.700 -0.129 0.000 1.046 134 T CA 0.798 62.761 62.100 -0.228 0.000 1.139 134 T CB -0.116 68.411 68.868 -0.568 0.000 0.871 134 T HN 0.078 nan 8.240 nan 0.000 0.454 135 L N 0.726 121.886 121.223 -0.104 0.000 2.046 135 L HA -0.136 4.204 4.340 0.000 0.000 0.208 135 L C 2.899 179.768 176.870 -0.002 0.000 1.077 135 L CA 1.423 56.225 54.840 -0.062 0.000 0.747 135 L CB -0.557 41.398 42.059 -0.174 0.000 0.896 135 L HN 0.308 nan 8.230 nan 0.000 0.432 136 Q N -0.097 119.726 119.800 0.040 0.000 2.224 136 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 136 Q C 1.177 177.196 176.000 0.032 0.000 0.970 136 Q CA 0.618 56.460 55.803 0.065 0.000 0.865 136 Q CB -0.099 28.699 28.738 0.099 0.000 0.922 136 Q HN 0.521 nan 8.270 nan 0.000 0.445 140 E N 0.779 121.029 120.200 0.084 0.000 2.502 140 E HA 0.135 4.485 4.350 0.000 0.000 0.194 140 E C -0.264 176.459 176.600 0.205 0.000 1.062 140 E CA -0.026 56.464 56.400 0.150 0.000 0.867 140 E CB 0.381 30.187 29.700 0.175 0.000 0.888 140 E HN 0.208 nan 8.360 nan 0.000 0.510 141 L N 1.280 122.564 121.223 0.102 0.000 2.287 141 L HA 0.301 4.641 4.340 0.000 0.000 0.287 141 L C -0.577 176.314 176.870 0.035 0.000 1.022 141 L CA -0.438 54.431 54.840 0.048 0.000 0.814 141 L CB 1.187 43.258 42.059 0.021 0.000 1.217 141 L HN -0.231 nan 8.230 nan 0.000 0.420 145 E N 0.346 120.637 120.200 0.153 0.000 2.077 145 E HA -0.082 4.268 4.350 0.000 0.000 0.193 145 E C 1.871 178.578 176.600 0.178 0.000 0.989 145 E CA 1.955 58.442 56.400 0.144 0.000 0.800 145 E CB -0.228 29.539 29.700 0.112 0.000 0.746 145 E HN 0.416 nan 8.360 nan 0.000 0.452 146 F N -0.242 119.766 119.950 0.096 0.000 2.102 146 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 146 F C 2.016 177.908 175.800 0.152 0.000 1.105 146 F CA 1.666 59.721 58.000 0.092 0.000 1.239 146 F CB -0.592 38.440 39.000 0.053 0.000 0.991 146 F HN 0.168 nan 8.300 nan 0.000 0.474 147 F N 1.350 121.390 119.950 0.150 0.000 2.134 147 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 147 F C 2.198 178.048 175.800 0.083 0.000 1.097 147 F CA 1.868 59.945 58.000 0.129 0.000 1.264 147 F CB -0.618 38.492 39.000 0.182 0.000 1.001 147 F HN -0.059 nan 8.300 nan 0.000 0.479 148 N N 0.952 119.791 118.700 0.231 0.000 2.061 148 N HA -0.219 4.521 4.740 0.000 0.000 0.193 148 N C 2.017 177.485 175.510 -0.070 0.000 1.030 148 N CA 1.653 54.764 53.050 0.102 0.000 0.856 148 N CB -0.983 37.567 38.487 0.106 0.000 1.023 148 N HN 0.437 nan 8.380 nan 0.000 0.424 149 A N 0.420 123.169 122.820 -0.118 0.000 1.898 149 A HA -0.175 4.145 4.320 0.000 0.000 0.216 149 A C 2.177 179.603 177.584 -0.263 0.000 1.181 149 A CA 1.188 53.116 52.037 -0.181 0.000 0.620 149 A CB -1.060 17.826 19.000 -0.191 0.000 0.819 149 A HN 0.411 nan 8.150 nan 0.000 0.442 150 Y N 0.951 120.942 120.300 -0.515 0.000 2.114 150 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 150 Y C 2.557 178.225 175.900 -0.388 0.000 1.165 150 Y CA 1.477 59.278 58.100 -0.499 0.000 1.148 150 Y CB -0.678 37.413 38.460 -0.614 0.000 0.972 150 Y HN 0.292 nan 8.280 nan 0.000 0.504 151 A N 0.050 122.499 122.820 -0.618 0.000 1.972 151 A HA -0.231 4.089 4.320 0.000 0.000 0.219 151 A C 2.086 179.452 177.584 -0.363 0.000 1.169 151 A CA 1.873 53.578 52.037 -0.555 0.000 0.635 151 A CB -0.672 18.150 19.000 -0.297 0.000 0.810 151 A HN 0.701 nan 8.150 nan 0.000 0.446 152 Q N -0.791 118.851 119.800 -0.264 0.000 2.172 152 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 152 Q C 1.804 177.694 176.000 -0.184 0.000 0.964 152 Q CA 1.355 57.053 55.803 -0.174 0.000 0.855 152 Q CB -0.011 28.656 28.738 -0.119 0.000 0.918 152 Q HN 0.586 nan 8.270 nan 0.000 0.444 153 K N -0.333 119.926 120.400 -0.234 0.000 2.348 153 K HA 0.081 4.401 4.320 0.000 0.000 0.194 153 K C 0.668 177.146 176.600 -0.203 0.000 1.052 153 K CA 0.124 56.303 56.287 -0.181 0.000 1.004 153 K CB 0.567 32.983 32.500 -0.140 0.000 0.873 153 K HN -0.003 nan 8.250 nan 0.000 0.523 154 T N 1.163 115.506 114.554 -0.352 0.000 2.928 154 T HA 0.025 4.375 4.350 0.000 0.000 0.305 154 T C 0.751 175.346 174.700 -0.176 0.000 1.035 154 T CA 0.574 62.484 62.100 -0.315 0.000 1.145 154 T CB 0.593 69.082 68.868 -0.630 0.000 0.963 154 T HN 0.117 nan 8.240 nan 0.000 0.545 155 K N 2.421 122.765 120.400 -0.094 0.000 2.387 155 K HA 0.164 4.484 4.320 0.000 0.000 0.197 155 K C -0.032 176.550 176.600 -0.031 0.000 1.127 155 K CA 0.055 56.308 56.287 -0.057 0.000 0.950 155 K CB 0.688 33.166 32.500 -0.037 0.000 1.017 155 K HN 0.526 nan 8.250 nan 0.000 0.519 156 D N 2.340 122.733 120.400 -0.012 0.000 2.749 156 D HA 0.188 4.828 4.640 0.000 0.000 0.338 156 D C -2.679 173.646 176.300 0.042 0.000 1.236 156 D CA -1.202 52.805 54.000 0.013 0.000 0.845 156 D CB 1.446 42.256 40.800 0.016 0.000 1.080 156 D HN 0.032 nan 8.370 nan 0.000 0.497 157 P HA 0.105 nan 4.420 nan 0.000 0.274 157 P C 0.188 177.560 177.300 0.120 0.000 1.231 157 P CA -0.034 63.137 63.100 0.118 0.000 0.790 157 P CB 1.058 32.822 31.700 0.108 0.000 0.951 158 T N -3.509 111.134 114.554 0.148 0.000 2.907 158 T HA 0.257 4.607 4.350 0.000 0.000 0.290 158 T C 1.034 175.839 174.700 0.175 0.000 1.066 158 T CA -0.445 61.732 62.100 0.129 0.000 1.012 158 T CB 0.993 69.909 68.868 0.080 0.000 1.184 158 T HN 0.539 nan 8.240 nan 0.000 0.522 159 H N 0.449 119.534 119.070 0.027 0.000 2.319 159 H HA -0.075 4.481 4.556 0.000 0.000 0.299 159 H C 2.249 177.500 175.328 -0.128 0.000 1.092 159 H CA 1.505 57.515 56.048 -0.063 0.000 1.302 159 H CB -0.265 29.470 29.762 -0.045 0.000 1.373 159 H HN 0.765 nan 8.280 nan 0.000 0.497 160 A N 0.216 122.965 122.820 -0.119 0.000 1.902 160 A HA -0.194 4.126 4.320 0.000 0.000 0.217 160 A C 2.603 180.070 177.584 -0.196 0.000 1.181 160 A CA 2.304 54.103 52.037 -0.397 0.000 0.623 160 A CB -1.110 17.675 19.000 -0.359 0.000 0.818 160 A HN 0.717 nan 8.150 nan 0.000 0.443 161 T N -1.625 112.903 114.554 -0.044 0.000 2.812 161 T HA -0.137 4.213 4.350 0.000 0.000 0.264 161 T C 2.083 176.824 174.700 0.067 0.000 1.042 161 T CA 1.868 63.975 62.100 0.012 0.000 1.140 161 T CB -0.847 68.056 68.868 0.058 0.000 0.870 161 T HN 0.669 nan 8.240 nan 0.000 0.445 162 S N 0.520 116.343 115.700 0.204 0.000 2.402 162 S HA -0.100 4.370 4.470 0.000 0.000 0.229 162 S C 1.924 176.805 174.600 0.468 0.000 1.021 162 S CA 0.630 59.072 58.200 0.404 0.000 0.974 162 S CB -1.127 62.475 63.200 0.671 0.000 0.800 162 S HN 0.602 nan 8.310 nan 0.000 0.484 163 Y N 2.925 123.240 120.300 0.026 0.000 2.181 163 Y HA 0.060 4.610 4.550 0.000 0.000 0.288 163 Y C 2.502 178.562 175.900 0.268 0.000 1.146 163 Y CA 1.203 59.335 58.100 0.053 0.000 1.164 163 Y CB -0.990 37.236 38.460 -0.391 0.000 0.982 163 Y HN 0.301 nan 8.280 nan 0.000 0.515 164 G N -0.425 108.507 108.800 0.220 0.000 2.446 164 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 164 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 164 G C 1.654 176.635 174.900 0.136 0.000 1.168 164 G CA 1.557 46.767 45.100 0.183 0.000 0.771 164 G HN 0.366 nan 8.290 nan 0.000 0.551 165 V N 0.830 120.803 119.914 0.098 0.000 2.307 165 V HA -0.127 3.993 4.120 0.000 0.000 0.245 165 V C 2.359 178.615 176.094 0.270 0.000 1.045 165 V CA 1.852 64.208 62.300 0.093 0.000 1.024 165 V CB -0.797 30.924 31.823 -0.170 0.000 0.651 165 V HN 0.454 nan 8.190 nan 0.000 0.449 166 F N 2.046 122.159 119.950 0.272 0.000 2.091 166 F HA -0.209 4.318 4.527 0.000 0.000 0.299 166 F C 2.241 177.987 175.800 -0.090 0.000 1.103 166 F CA 1.879 59.923 58.000 0.073 0.000 1.228 166 F CB -0.579 38.524 39.000 0.172 0.000 0.984 166 F HN 0.057 nan 8.300 nan 0.000 0.477 167 A N 0.775 123.357 122.820 -0.397 0.000 1.898 167 A HA 0.022 4.342 4.320 0.000 0.000 0.216 167 A C 2.435 179.822 177.584 -0.329 0.000 1.181 167 A CA 1.667 53.392 52.037 -0.520 0.000 0.620 167 A CB -1.601 17.315 19.000 -0.139 0.000 0.819 167 A HN 0.598 nan 8.150 nan 0.000 0.442 168 A N -0.627 121.950 122.820 -0.405 0.000 1.933 168 A HA -0.058 4.262 4.320 0.000 0.000 0.218 168 A C 2.398 179.747 177.584 -0.392 0.000 1.175 168 A CA 1.995 53.597 52.037 -0.726 0.000 0.628 168 A CB -0.795 17.605 19.000 -1.000 0.000 0.814 168 A HN 0.431 nan 8.150 nan 0.000 0.444 169 S N -0.508 115.035 115.700 -0.262 0.000 2.423 169 S HA 0.024 4.494 4.470 0.000 0.000 0.231 169 S C 1.441 175.920 174.600 -0.203 0.000 1.014 169 S CA 1.100 59.212 58.200 -0.145 0.000 0.965 169 S CB -0.236 62.970 63.200 0.010 0.000 0.785 169 S HN 0.513 nan 8.310 nan 0.000 0.495 170 L N 0.155 121.184 121.223 -0.323 0.000 2.640 170 L HA 0.281 4.621 4.340 0.000 0.000 0.230 170 L C 1.432 178.163 176.870 -0.231 0.000 1.123 170 L CA 0.253 54.914 54.840 -0.298 0.000 0.900 170 L CB -0.159 41.637 42.059 -0.439 0.000 1.146 170 L HN 0.444 nan 8.230 nan 0.000 0.484 171 G N 1.409 110.079 108.800 -0.216 0.000 2.160 171 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 171 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 171 G C 0.171 175.008 174.900 -0.104 0.000 1.022 171 G CA -0.240 44.774 45.100 -0.142 0.000 0.741 171 G HN 0.287 nan 8.290 nan 0.000 0.508 172 I N 0.921 121.415 120.570 -0.127 0.000 2.496 172 I HA 0.160 4.330 4.170 0.000 0.000 0.285 172 I C 1.145 177.282 176.117 0.033 0.000 1.080 172 I CA -0.386 60.864 61.300 -0.084 0.000 1.404 172 I CB 0.971 38.872 38.000 -0.165 0.000 1.403 172 I HN 0.272 nan 8.210 nan 0.000 0.539 173 E N 4.845 125.046 120.200 0.000 0.000 2.442 173 E HA -0.098 4.252 4.350 0.000 0.000 0.262 173 E C 0.760 177.305 176.600 -0.092 0.000 1.004 173 E CA -0.386 56.014 56.400 -0.001 0.000 0.928 173 E CB 0.934 30.620 29.700 -0.023 0.000 0.937 173 E HN 0.532 nan 8.360 nan 0.000 0.446 174 L N 6.177 127.243 121.223 -0.262 0.000 1.989 174 L HA -0.211 4.129 4.340 0.000 0.000 0.211 174 L C 2.072 178.769 176.870 -0.287 0.000 1.071 174 L CA 1.957 56.430 54.840 -0.612 0.000 0.749 174 L CB -0.358 41.235 42.059 -0.777 0.000 0.890 174 L HN 0.596 nan 8.230 nan 0.000 0.431 175 K N -0.418 119.882 120.400 -0.166 0.000 2.032 175 K HA -0.257 4.063 4.320 0.000 0.000 0.209 175 K C 2.263 178.852 176.600 -0.018 0.000 1.048 175 K CA 1.905 58.141 56.287 -0.085 0.000 0.927 175 K CB -0.234 32.232 32.500 -0.057 0.000 0.712 175 K HN 0.351 nan 8.250 nan 0.000 0.441 176 K N 0.720 121.124 120.400 0.007 0.000 2.026 176 K HA -0.149 4.171 4.320 0.000 0.000 0.208 176 K C 2.115 178.827 176.600 0.186 0.000 1.048 176 K CA 1.304 57.655 56.287 0.106 0.000 0.929 176 K CB -0.120 32.418 32.500 0.064 0.000 0.713 176 K HN 0.119 nan 8.250 nan 0.000 0.439 177 A N 1.346 124.223 122.820 0.094 0.000 1.883 177 A HA -0.163 4.157 4.320 0.000 0.000 0.217 177 A C 2.138 179.901 177.584 0.299 0.000 1.186 177 A CA 1.473 53.640 52.037 0.216 0.000 0.624 177 A CB -0.692 18.367 19.000 0.100 0.000 0.822 177 A HN 0.339 nan 8.150 nan 0.000 0.444 178 L N -1.112 120.173 121.223 0.103 0.000 2.046 178 L HA -0.208 4.132 4.340 0.000 0.000 0.208 178 L C 2.924 179.839 176.870 0.075 0.000 1.077 178 L CA 1.502 56.371 54.840 0.048 0.000 0.747 178 L CB -0.438 41.589 42.059 -0.054 0.000 0.896 178 L HN 0.370 nan 8.230 nan 0.000 0.432 179 R N -1.219 119.325 120.500 0.073 0.000 2.075 179 R HA -0.129 4.211 4.340 0.000 0.000 0.232 179 R C 2.280 178.570 176.300 -0.017 0.000 1.126 179 R CA 1.128 57.223 56.100 -0.009 0.000 0.963 179 R CB -0.489 29.793 30.300 -0.030 0.000 0.858 179 R HN 0.515 nan 8.270 nan 0.000 0.435 180 H N -1.012 118.099 119.070 0.067 0.000 2.357 180 H HA -0.150 4.406 4.556 0.000 0.000 0.301 180 H C 1.886 177.260 175.328 0.077 0.000 1.082 180 H CA 1.593 57.704 56.048 0.105 0.000 1.342 180 H CB -0.164 29.698 29.762 0.166 0.000 1.389 180 H HN 0.240 nan 8.280 nan 0.000 0.511 181 Y N 1.302 121.608 120.300 0.011 0.000 2.145 181 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 181 Y C 2.596 178.391 175.900 -0.174 0.000 1.145 181 Y CA 1.079 59.018 58.100 -0.269 0.000 1.148 181 Y CB -0.338 37.785 38.460 -0.562 0.000 0.981 181 Y HN 0.054 nan 8.280 nan 0.000 0.507 182 L N -0.255 120.976 121.223 0.013 0.000 1.989 182 L HA -0.245 4.095 4.340 0.000 0.000 0.211 182 L C 2.246 178.881 176.870 -0.391 0.000 1.071 182 L CA 2.241 57.008 54.840 -0.122 0.000 0.749 182 L CB -1.554 40.391 42.059 -0.190 0.000 0.890 182 L HN 0.455 nan 8.230 nan 0.000 0.431 183 Y N 0.268 120.286 120.300 -0.471 0.000 2.128 183 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 183 Y C 2.387 178.160 175.900 -0.213 0.000 1.154 183 Y CA 2.236 60.077 58.100 -0.432 0.000 1.149 183 Y CB -0.722 37.554 38.460 -0.306 0.000 0.976 183 Y HN 0.267 nan 8.280 nan 0.000 0.505 184 A N 0.312 123.022 122.820 -0.185 0.000 1.883 184 A HA -0.234 4.086 4.320 0.000 0.000 0.217 184 A C 2.088 179.589 177.584 -0.139 0.000 1.186 184 A CA 1.892 53.859 52.037 -0.116 0.000 0.624 184 A CB -0.705 18.330 19.000 0.059 0.000 0.822 184 A HN 0.577 nan 8.150 nan 0.000 0.444 185 Q N -0.410 119.201 119.800 -0.316 0.000 2.084 185 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 185 Q C 2.216 177.992 176.000 -0.374 0.000 0.978 185 Q CA 2.135 57.759 55.803 -0.299 0.000 0.844 185 Q CB -1.271 27.198 28.738 -0.448 0.000 0.898 185 Q HN 0.684 nan 8.270 nan 0.000 0.426 186 T N 0.717 114.996 114.554 -0.458 0.000 2.821 186 T HA -0.114 4.236 4.350 0.000 0.000 0.267 186 T C 1.980 176.508 174.700 -0.286 0.000 1.046 186 T CA 1.404 63.282 62.100 -0.370 0.000 1.139 186 T CB -0.258 68.511 68.868 -0.165 0.000 0.871 186 T HN 0.319 nan 8.240 nan 0.000 0.454 187 S N 1.459 116.894 115.700 -0.442 0.000 2.359 187 S HA -0.127 4.343 4.470 0.000 0.000 0.224 187 S C 1.095 175.611 174.600 -0.141 0.000 1.035 187 S CA 1.101 59.087 58.200 -0.357 0.000 1.018 187 S CB -0.635 62.246 63.200 -0.531 0.000 0.876 187 S HN 0.592 nan 8.310 nan 0.000 0.448 191 I N 1.865 122.429 120.570 -0.009 0.000 2.361 191 I HA -0.117 4.053 4.170 0.000 0.000 0.251 191 I C 2.196 178.315 176.117 0.005 0.000 1.133 191 I CA 1.530 62.829 61.300 -0.002 0.000 1.413 191 I CB -1.248 36.749 38.000 -0.006 0.000 1.073 191 I HN 0.407 nan 8.210 nan 0.000 0.424 192 N N 0.540 119.250 118.700 0.017 0.000 2.120 192 N HA -0.146 4.594 4.740 0.000 0.000 0.188 192 N C 2.040 177.556 175.510 0.009 0.000 1.024 192 N CA 1.410 54.474 53.050 0.023 0.000 0.852 192 N CB -0.472 38.049 38.487 0.057 0.000 1.003 192 N HN 0.326 nan 8.380 nan 0.000 0.424 193 C N 0.154 119.460 119.300 0.009 0.000 2.432 193 C HA 0.001 4.461 4.460 0.000 0.000 0.277 193 C C 2.884 177.867 174.990 -0.012 0.000 1.249 193 C CA 0.173 59.186 59.018 -0.010 0.000 1.725 193 C CB -0.930 26.811 27.740 0.001 0.000 2.028 193 C HN 0.202 nan 8.230 nan 0.000 0.477 194 V N 1.181 121.092 119.914 -0.005 0.000 2.255 194 V HA -0.278 3.842 4.120 0.000 0.000 0.247 194 V C 2.463 178.553 176.094 -0.007 0.000 1.051 194 V CA 2.031 64.328 62.300 -0.005 0.000 1.018 194 V CB -0.591 31.232 31.823 -0.001 0.000 0.641 194 V HN 0.584 nan 8.190 nan 0.000 0.445 195 K N -0.424 119.973 120.400 -0.006 0.000 2.097 195 K HA -0.086 4.234 4.320 0.000 0.000 0.205 195 K C 2.320 178.912 176.600 -0.013 0.000 1.050 195 K CA 1.645 57.927 56.287 -0.008 0.000 0.938 195 K CB -0.197 32.299 32.500 -0.007 0.000 0.718 195 K HN 0.377 nan 8.250 nan 0.000 0.442 196 S N 0.263 115.954 115.700 -0.016 0.000 2.441 196 S HA -0.012 4.458 4.470 0.000 0.000 0.224 196 S C 2.050 176.634 174.600 -0.027 0.000 1.043 196 S CA 0.263 58.450 58.200 -0.022 0.000 0.948 196 S CB 0.159 63.344 63.200 -0.026 0.000 0.810 196 S HN -0.012 nan 8.310 nan 0.000 0.504 197 V N 2.902 122.799 119.914 -0.028 0.000 2.261 197 V HA -0.045 4.075 4.120 0.000 0.000 0.246 197 V C -1.463 174.619 176.094 -0.021 0.000 1.047 197 V CA 1.192 63.475 62.300 -0.029 0.000 1.015 197 V CB -1.659 30.146 31.823 -0.030 0.000 0.642 197 V HN 0.406 nan 8.190 nan 0.000 0.446 198 P HA 0.575 nan 4.420 nan 0.000 0.283 198 P C -1.031 176.262 177.300 -0.011 0.000 1.278 198 P CA -0.461 62.631 63.100 -0.014 0.000 0.834 198 P CB 1.184 32.877 31.700 -0.011 0.000 1.150 199 L N -0.534 120.684 121.223 -0.009 0.000 2.283 199 L HA 0.540 4.880 4.340 0.000 0.000 0.259 199 L C 0.571 177.439 176.870 -0.003 0.000 1.027 199 L CA -1.011 53.826 54.840 -0.006 0.000 0.828 199 L CB 1.722 43.778 42.059 -0.006 0.000 1.380 199 L HN 0.417 nan 8.230 nan 0.000 0.425 200 S N -0.434 115.265 115.700 -0.002 0.000 2.593 200 S HA 0.109 4.579 4.470 0.000 0.000 0.269 200 S C 0.665 175.266 174.600 0.002 0.000 1.334 200 S CA -0.587 57.614 58.200 0.000 0.000 1.015 200 S CB 1.143 64.343 63.200 0.001 0.000 0.912 200 S HN 0.607 nan 8.310 nan 0.000 0.541 201 Q N 1.498 121.301 119.800 0.005 0.000 2.135 201 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 201 Q C 1.620 177.626 176.000 0.010 0.000 0.981 201 Q CA 1.575 57.384 55.803 0.009 0.000 0.856 201 Q CB -0.769 27.975 28.738 0.011 0.000 0.902 201 Q HN 0.742 nan 8.270 nan 0.000 0.425 202 N N 1.121 119.826 118.700 0.008 0.000 2.166 202 N HA -0.125 4.615 4.740 0.000 0.000 0.186 202 N C 1.244 176.758 175.510 0.005 0.000 1.019 202 N CA 1.062 54.116 53.050 0.008 0.000 0.856 202 N CB -0.265 38.225 38.487 0.005 0.000 0.993 202 N HN 0.212 nan 8.380 nan 0.000 0.426 203 D N -0.188 120.214 120.400 0.003 0.000 2.144 203 D HA -0.042 4.598 4.640 0.000 0.000 0.199 203 D C 1.933 178.233 176.300 -0.000 0.000 0.984 203 D CA 1.051 55.050 54.000 -0.001 0.000 0.834 203 D CB -0.597 40.201 40.800 -0.002 0.000 0.955 203 D HN 0.321 nan 8.370 nan 0.000 0.465 204 G N 0.565 109.367 108.800 0.004 0.000 2.418 204 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 204 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 204 G C 1.560 176.468 174.900 0.014 0.000 1.158 204 G CA 0.496 45.600 45.100 0.006 0.000 0.771 204 G HN 0.174 nan 8.290 nan 0.000 0.545 205 Q N 0.568 120.380 119.800 0.020 0.000 2.079 205 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 205 Q C 2.557 178.568 176.000 0.017 0.000 0.974 205 Q CA 1.044 56.865 55.803 0.030 0.000 0.840 205 Q CB -0.331 28.426 28.738 0.030 0.000 0.898 205 Q HN 0.500 nan 8.270 nan 0.000 0.430 206 K N 0.371 120.773 120.400 0.004 0.000 2.063 206 K HA -0.091 4.229 4.320 0.000 0.000 0.208 206 K C 2.227 178.814 176.600 -0.022 0.000 1.048 206 K CA 1.026 57.308 56.287 -0.008 0.000 0.928 206 K CB -0.182 32.313 32.500 -0.010 0.000 0.713 206 K HN 0.162 nan 8.250 nan 0.000 0.442 207 I N 1.121 121.678 120.570 -0.022 0.000 2.179 207 I HA -0.290 3.880 4.170 0.000 0.000 0.242 207 I C 2.240 178.319 176.117 -0.063 0.000 1.088 207 I CA 1.197 62.472 61.300 -0.042 0.000 1.357 207 I CB -0.245 37.737 38.000 -0.031 0.000 1.051 207 I HN 0.106 nan 8.210 nan 0.000 0.409 208 L N -0.121 121.090 121.223 -0.019 0.000 2.079 208 L HA -0.241 4.099 4.340 0.000 0.000 0.210 208 L C 2.543 179.401 176.870 -0.019 0.000 1.081 208 L CA 0.978 55.828 54.840 0.017 0.000 0.752 208 L CB -0.505 41.631 42.059 0.128 0.000 0.896 208 L HN 0.297 nan 8.230 nan 0.000 0.433 209 L N -0.171 121.044 121.223 -0.012 0.000 2.017 209 L HA -0.193 4.147 4.340 0.000 0.000 0.208 209 L C 2.778 179.595 176.870 -0.089 0.000 1.073 209 L CA 2.210 57.034 54.840 -0.026 0.000 0.745 209 L CB -0.609 41.443 42.059 -0.012 0.000 0.894 209 L HN 0.360 nan 8.230 nan 0.000 0.432 210 S N -1.342 114.296 115.700 -0.103 0.000 2.447 210 S HA -0.112 4.358 4.470 0.000 0.000 0.233 210 S C 1.893 176.363 174.600 -0.217 0.000 1.006 210 S CA 0.989 59.114 58.200 -0.125 0.000 0.957 210 S CB -0.815 62.328 63.200 -0.094 0.000 0.773 210 S HN 0.506 nan 8.310 nan 0.000 0.507 211 L N 0.677 121.694 121.223 -0.344 0.000 2.552 211 L HA 0.087 4.427 4.340 0.000 0.000 0.227 211 L C 2.723 179.025 176.870 -0.946 0.000 1.146 211 L CA 0.370 54.817 54.840 -0.654 0.000 0.858 211 L CB -0.395 41.161 42.059 -0.838 0.000 0.969 211 L HN 0.407 nan 8.230 nan 0.000 0.451 212 Q N -0.674 118.813 119.800 -0.521 0.000 2.084 212 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 212 Q C 2.373 178.311 176.000 -0.105 0.000 0.978 212 Q CA 1.712 57.370 55.803 -0.241 0.000 0.844 212 Q CB -0.040 28.678 28.738 -0.034 0.000 0.898 212 Q HN 0.403 nan 8.270 nan 0.000 0.426 213 S N 0.662 116.290 115.700 -0.120 0.000 2.355 213 S HA -0.060 4.410 4.470 0.000 0.000 0.222 213 S C -0.931 173.640 174.600 -0.048 0.000 1.031 213 S CA 1.021 59.187 58.200 -0.057 0.000 0.993 213 S CB -0.948 62.220 63.200 -0.054 0.000 0.859 213 S HN 0.213 nan 8.310 nan 0.000 0.453 214 P HA -0.103 nan 4.420 nan 0.000 0.216 214 P C 1.008 178.343 177.300 0.058 0.000 1.153 214 P CA 1.032 64.090 63.100 -0.070 0.000 0.858 214 P CB -0.117 31.487 31.700 -0.160 0.000 0.789 215 F N -0.085 119.860 119.950 -0.009 0.000 2.091 215 F HA -0.196 4.331 4.527 0.000 0.000 0.299 215 F C 2.155 177.954 175.800 -0.002 0.000 1.103 215 F CA 1.020 59.022 58.000 0.003 0.000 1.228 215 F CB -1.816 37.194 39.000 0.015 0.000 0.984 215 F HN -0.007 nan 8.300 nan 0.000 0.477 216 N N 0.268 119.083 118.700 0.193 0.000 2.120 216 N HA -0.174 4.566 4.740 0.000 0.000 0.188 216 N C 1.841 177.381 175.510 0.050 0.000 1.024 216 N CA 1.177 54.282 53.050 0.092 0.000 0.852 216 N CB -0.587 37.936 38.487 0.059 0.000 1.003 216 N HN 0.466 nan 8.380 nan 0.000 0.424 217 Q N 0.516 120.341 119.800 0.041 0.000 2.124 217 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 217 Q C 2.247 178.254 176.000 0.012 0.000 0.977 217 Q CA 0.861 56.673 55.803 0.016 0.000 0.850 217 Q CB -0.120 28.622 28.738 0.006 0.000 0.901 217 Q HN 0.333 nan 8.270 nan 0.000 0.429 218 L N 0.189 121.439 121.223 0.044 0.000 2.017 218 L HA -0.206 4.134 4.340 0.000 0.000 0.208 218 L C 2.277 179.139 176.870 -0.014 0.000 1.073 218 L CA 1.054 55.911 54.840 0.029 0.000 0.745 218 L CB -0.276 41.847 42.059 0.106 0.000 0.894 218 L HN 0.265 nan 8.230 nan 0.000 0.432 219 I N -0.414 120.160 120.570 0.007 0.000 2.179 219 I HA -0.327 3.843 4.170 0.000 0.000 0.242 219 I C 2.614 178.700 176.117 -0.050 0.000 1.088 219 I CA 1.546 62.829 61.300 -0.028 0.000 1.357 219 I CB -0.358 37.635 38.000 -0.011 0.000 1.051 219 I HN 0.386 nan 8.210 nan 0.000 0.409 220 E N 1.439 121.619 120.200 -0.034 0.000 2.085 220 E HA -0.329 4.021 4.350 0.000 0.000 0.194 220 E C 2.132 178.693 176.600 -0.065 0.000 0.994 220 E CA 1.699 58.074 56.400 -0.042 0.000 0.801 220 E CB 0.047 29.731 29.700 -0.026 0.000 0.743 220 E HN 0.160 nan 8.360 nan 0.000 0.453 221 K N 0.178 120.533 120.400 -0.076 0.000 2.057 221 K HA -0.068 4.252 4.320 0.000 0.000 0.206 221 K C 2.018 178.516 176.600 -0.169 0.000 1.050 221 K CA 2.023 58.240 56.287 -0.117 0.000 0.935 221 K CB -0.622 31.805 32.500 -0.121 0.000 0.715 221 K HN 0.078 nan 8.250 nan 0.000 0.439 222 T N 1.316 115.771 114.554 -0.165 0.000 2.759 222 T HA -0.118 4.232 4.350 0.000 0.000 0.269 222 T C 1.510 176.122 174.700 -0.148 0.000 1.042 222 T CA 1.541 63.529 62.100 -0.187 0.000 1.140 222 T CB -0.180 68.587 68.868 -0.168 0.000 0.864 222 T HN 0.157 nan 8.240 nan 0.000 0.455 223 L N 0.422 121.577 121.223 -0.114 0.000 2.376 223 L HA 0.037 4.377 4.340 0.000 0.000 0.219 223 L C 2.335 179.161 176.870 -0.072 0.000 1.133 223 L CA 1.008 55.795 54.840 -0.089 0.000 0.816 223 L CB -0.411 41.603 42.059 -0.075 0.000 0.933 223 L HN 0.330 nan 8.230 nan 0.000 0.449 224 E N -0.216 119.931 120.200 -0.090 0.000 2.385 224 E HA 0.114 4.464 4.350 0.000 0.000 0.194 224 E C 0.446 176.996 176.600 -0.083 0.000 1.013 224 E CA -0.017 56.339 56.400 -0.074 0.000 0.866 224 E CB 0.371 30.020 29.700 -0.084 0.000 0.832 224 E HN 0.393 nan 8.360 nan 0.000 0.500 225 L N 1.550 122.695 121.223 -0.130 0.000 2.416 225 L HA 0.263 4.603 4.340 0.000 0.000 0.262 225 L C 0.020 176.955 176.870 0.109 0.000 1.093 225 L CA -0.593 54.177 54.840 -0.116 0.000 0.801 225 L CB 0.718 42.620 42.059 -0.263 0.000 1.191 225 L HN 0.040 nan 8.230 nan 0.000 0.459 226 D N -2.057 118.574 120.400 0.385 0.000 2.798 226 D HA 0.138 4.778 4.640 0.000 0.000 0.308 226 D C 0.341 176.724 176.300 0.138 0.000 1.187 226 D CA -0.732 53.377 54.000 0.182 0.000 1.033 226 D CB 0.723 41.590 40.800 0.113 0.000 1.445 226 D HN 0.436 nan 8.370 nan 0.000 0.550 227 E N -0.697 119.531 120.200 0.047 0.000 2.233 227 E HA -0.218 4.132 4.350 0.000 0.000 0.199 227 E C 1.535 178.125 176.600 -0.017 0.000 1.004 227 E CA 1.912 58.323 56.400 0.019 0.000 0.819 227 E CB -0.043 29.659 29.700 0.004 0.000 0.738 227 E HN 0.448 nan 8.360 nan 0.000 0.478 228 S N -1.368 114.265 115.700 -0.111 0.000 2.515 228 S HA -0.114 4.356 4.470 0.000 0.000 0.231 228 S C 1.156 175.619 174.600 -0.229 0.000 0.987 228 S CA 0.888 58.963 58.200 -0.209 0.000 0.936 228 S CB -0.264 62.744 63.200 -0.320 0.000 0.766 228 S HN 0.417 nan 8.310 nan 0.000 0.528 229 H N -0.230 118.887 119.070 0.077 0.000 2.622 229 H HA 0.439 4.995 4.556 0.000 0.000 0.269 229 H C 0.200 175.632 175.328 0.173 0.000 0.977 229 H CA -0.509 55.631 56.048 0.153 0.000 1.179 229 H CB 0.129 30.034 29.762 0.238 0.000 1.458 229 H HN 0.263 nan 8.280 nan 0.000 0.531 230 L N 1.025 122.357 121.223 0.182 0.000 2.559 230 L HA -0.040 4.300 4.340 0.000 0.000 0.274 230 L C 0.279 177.215 176.870 0.109 0.000 1.205 230 L CA 0.269 55.188 54.840 0.131 0.000 0.907 230 L CB -0.263 41.835 42.059 0.066 0.000 1.153 230 L HN 0.553 nan 8.230 nan 0.000 0.490 231 C N 2.024 121.396 119.300 0.119 0.000 4.297 231 C HA -0.199 4.261 4.460 0.000 0.000 0.290 231 C C 1.703 176.724 174.990 0.052 0.000 1.444 231 C CA 1.090 60.158 59.018 0.082 0.000 1.982 231 C CB -3.317 24.453 27.740 0.050 0.000 1.276 231 C HN 1.042 nan 8.230 nan 0.000 0.797 232 T N -2.916 111.667 114.554 0.048 0.000 3.129 232 T HA 0.478 4.828 4.350 0.000 0.000 0.251 232 T C 0.776 175.372 174.700 -0.173 0.000 1.117 232 T CA 0.859 62.926 62.100 -0.055 0.000 1.034 232 T CB 0.191 69.024 68.868 -0.058 0.000 0.968 232 T HN 1.087 nan 8.240 nan 0.000 0.526 233 A N 0.000 122.730 122.820 -0.149 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 233 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486