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 3d9j_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLNDYKPPI SKAKMTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDMAAALEHH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.587 176.600 -0.022 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 2 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 3 A N 1.126 123.948 122.820 0.003 0.000 1.940 3 A HA -0.085 4.231 4.320 -0.007 0.000 0.219 3 A C 2.247 179.887 177.584 0.093 0.000 1.176 3 A CA 2.030 54.127 52.037 0.099 0.000 0.631 3 A CB -0.738 18.404 19.000 0.236 0.000 0.814 3 A HN 0.192 nan 8.150 nan 0.000 0.446 4 V N -0.046 119.821 119.914 -0.079 0.000 2.379 4 V HA -0.212 3.905 4.120 -0.007 0.000 0.245 4 V C 2.413 178.533 176.094 0.042 0.000 1.044 4 V CA 2.167 64.428 62.300 -0.065 0.000 1.036 4 V CB -0.543 30.975 31.823 -0.508 0.000 0.664 4 V HN 0.549 nan 8.190 nan 0.000 0.453 5 K N -0.304 120.071 120.400 -0.042 0.000 2.057 5 K HA -0.154 4.162 4.320 -0.007 0.000 0.207 5 K C 2.185 178.813 176.600 0.047 0.000 1.049 5 K CA 1.874 58.159 56.287 -0.003 0.000 0.931 5 K CB -0.484 31.992 32.500 -0.040 0.000 0.714 5 K HN 0.440 nan 8.250 nan 0.000 0.440 6 T N 1.359 115.955 114.554 0.070 0.000 2.708 6 T HA -0.171 4.176 4.350 -0.007 0.000 0.266 6 T C 1.498 176.269 174.700 0.120 0.000 1.037 6 T CA 1.356 63.508 62.100 0.086 0.000 1.146 6 T CB -0.385 68.543 68.868 0.100 0.000 0.865 6 T HN 0.205 nan 8.240 nan 0.000 0.435 7 F N 3.043 123.041 119.950 0.080 0.000 2.095 7 F HA -0.164 4.359 4.527 -0.007 0.000 0.298 7 F C 2.045 177.909 175.800 0.108 0.000 1.104 7 F CA 1.194 59.257 58.000 0.104 0.000 1.232 7 F CB -0.569 38.524 39.000 0.155 0.000 0.987 7 F HN 0.037 nan 8.300 nan 0.000 0.475 8 N N 0.248 118.980 118.700 0.053 0.000 2.104 8 N HA -0.183 4.553 4.740 -0.007 0.000 0.190 8 N C 2.122 177.587 175.510 -0.075 0.000 1.024 8 N CA 1.648 54.694 53.050 -0.007 0.000 0.853 8 N CB -0.840 37.730 38.487 0.139 0.000 1.008 8 N HN 0.282 nan 8.380 nan 0.000 0.424 9 S N 0.872 116.547 115.700 -0.042 0.000 2.356 9 S HA -0.084 4.382 4.470 -0.007 0.000 0.223 9 S C 1.676 176.251 174.600 -0.040 0.000 1.032 9 S CA 0.904 59.093 58.200 -0.018 0.000 1.005 9 S CB -0.071 63.127 63.200 -0.003 0.000 0.867 9 S HN 0.330 nan 8.310 nan 0.000 0.449 10 E N 0.853 120.979 120.200 -0.124 0.000 2.051 10 E HA -0.104 4.242 4.350 -0.007 0.000 0.192 10 E C 2.161 178.613 176.600 -0.247 0.000 0.991 10 E CA 0.689 57.001 56.400 -0.146 0.000 0.799 10 E CB -0.542 29.075 29.700 -0.139 0.000 0.748 10 E HN 0.355 nan 8.360 nan 0.000 0.449 11 L N 0.212 121.145 121.223 -0.483 0.000 2.017 11 L HA -0.189 4.147 4.340 -0.007 0.000 0.208 11 L C 2.381 179.054 176.870 -0.328 0.000 1.073 11 L CA 1.650 56.169 54.840 -0.535 0.000 0.745 11 L CB -0.770 40.844 42.059 -0.741 0.000 0.894 11 L HN 0.087 nan 8.230 nan 0.000 0.432 12 Y N -0.010 120.160 120.300 -0.216 0.000 2.352 12 Y HA -0.200 4.347 4.550 -0.006 0.000 0.292 12 Y C 2.716 178.585 175.900 -0.051 0.000 1.136 12 Y CA 1.372 59.440 58.100 -0.054 0.000 1.227 12 Y CB -0.315 38.136 38.460 -0.015 0.000 0.991 12 Y HN 0.491 nan 8.280 nan 0.000 0.545 13 S N -0.433 115.304 115.700 0.061 0.000 2.507 13 S HA -0.172 4.294 4.470 -0.007 0.000 0.235 13 S C 1.866 176.520 174.600 0.090 0.000 0.988 13 S CA 1.039 59.297 58.200 0.096 0.000 0.944 13 S CB -0.941 62.343 63.200 0.140 0.000 0.762 13 S HN 0.578 nan 8.310 nan 0.000 0.526 14 L N 1.657 122.840 121.223 -0.066 0.000 2.129 14 L HA -0.140 4.196 4.340 -0.007 0.000 0.212 14 L C 2.340 179.112 176.870 -0.163 0.000 1.087 14 L CA 1.235 56.044 54.840 -0.051 0.000 0.757 14 L CB -0.804 41.111 42.059 -0.242 0.000 0.896 14 L HN 0.409 nan 8.230 nan 0.000 0.434 15 N N -0.068 118.390 118.700 -0.402 0.000 2.519 15 N HA -0.151 4.585 4.740 -0.007 0.000 0.186 15 N C 0.819 176.244 175.510 -0.142 0.000 1.062 15 N CA 0.991 53.772 53.050 -0.449 0.000 0.910 15 N CB -0.110 38.007 38.487 -0.617 0.000 0.958 15 N HN 0.437 nan 8.380 nan 0.000 0.445 16 D N -0.686 119.633 120.400 -0.135 0.000 2.339 16 D HA 0.029 4.665 4.640 -0.007 0.000 0.217 16 D C -0.249 175.720 176.300 -0.551 0.000 1.050 16 D CA 0.384 54.191 54.000 -0.321 0.000 0.856 16 D CB 0.284 40.831 40.800 -0.422 0.000 0.922 16 D HN 0.219 nan 8.370 nan 0.000 0.518 17 Y N 0.456 120.815 120.300 0.098 0.000 2.485 17 Y HA 0.277 4.824 4.550 -0.005 0.000 0.345 17 Y C 0.467 176.470 175.900 0.172 0.000 0.998 17 Y CA -1.137 57.032 58.100 0.115 0.000 1.059 17 Y CB 1.712 40.227 38.460 0.091 0.000 1.234 17 Y HN -0.433 nan 8.280 nan 0.000 0.461 18 K N 4.060 124.600 120.400 0.233 0.000 2.276 18 K HA 0.404 4.721 4.320 -0.007 0.000 0.285 18 K C -2.709 173.949 176.600 0.098 0.000 1.062 18 K CA -1.699 54.656 56.287 0.113 0.000 0.918 18 K CB 0.621 33.154 32.500 0.056 0.000 1.055 18 K HN 0.319 nan 8.250 nan 0.000 0.477 19 P HA 0.068 nan 4.420 nan 0.000 0.269 19 P C -2.473 174.831 177.300 0.008 0.000 1.215 19 P CA -0.905 62.203 63.100 0.012 0.000 0.780 19 P CB -0.053 31.592 31.700 -0.093 0.000 0.898 20 P HA 0.134 nan 4.420 nan 0.000 0.271 20 P C -0.305 177.037 177.300 0.069 0.000 1.216 20 P CA 0.064 63.203 63.100 0.064 0.000 0.771 20 P CB 0.405 32.141 31.700 0.060 0.000 0.864 21 I N 1.938 122.564 120.570 0.092 0.000 2.588 21 I HA -0.001 4.165 4.170 -0.007 0.000 0.283 21 I C 1.549 177.660 176.117 -0.009 0.000 1.119 21 I CA 0.031 61.358 61.300 0.045 0.000 1.419 21 I CB 0.215 38.255 38.000 0.068 0.000 1.394 21 I HN 0.468 nan 8.210 nan 0.000 0.562 22 S N 5.889 121.543 115.700 -0.076 0.000 2.579 22 S HA 0.134 4.600 4.470 -0.007 0.000 0.275 22 S C 1.026 175.577 174.600 -0.081 0.000 1.345 22 S CA -0.423 57.728 58.200 -0.081 0.000 1.031 22 S CB 1.052 64.184 63.200 -0.113 0.000 0.892 22 S HN 0.580 nan 8.310 nan 0.000 0.529 23 K N 1.636 121.995 120.400 -0.068 0.000 2.103 23 K HA -0.126 4.190 4.320 -0.007 0.000 0.207 23 K C 2.466 179.026 176.600 -0.067 0.000 1.048 23 K CA 1.420 57.667 56.287 -0.067 0.000 0.930 23 K CB -0.724 31.739 32.500 -0.061 0.000 0.716 23 K HN 0.766 nan 8.250 nan 0.000 0.444 24 A N 1.886 124.663 122.820 -0.072 0.000 1.883 24 A HA -0.258 4.058 4.320 -0.007 0.000 0.217 24 A C 2.086 179.616 177.584 -0.090 0.000 1.186 24 A CA 2.061 54.056 52.037 -0.071 0.000 0.624 24 A CB -0.388 18.571 19.000 -0.069 0.000 0.822 24 A HN 0.157 nan 8.150 nan 0.000 0.444 25 K N -0.847 119.468 120.400 -0.142 0.000 2.062 25 K HA -0.013 4.303 4.320 -0.007 0.000 0.205 25 K C 1.899 178.436 176.600 -0.104 0.000 1.051 25 K CA 1.587 57.770 56.287 -0.174 0.000 0.941 25 K CB -0.353 31.943 32.500 -0.340 0.000 0.719 25 K HN 0.305 nan 8.250 nan 0.000 0.440 26 M N 0.631 120.184 119.600 -0.079 0.000 2.159 26 M HA -0.112 4.364 4.480 -0.007 0.000 0.263 26 M C 1.874 178.160 176.300 -0.022 0.000 1.063 26 M CA 1.776 57.053 55.300 -0.040 0.000 1.110 26 M CB -1.129 31.455 32.600 -0.028 0.000 1.374 26 M HN 0.188 nan 8.290 nan 0.000 0.411 27 T N 0.428 114.964 114.554 -0.030 0.000 2.746 27 T HA -0.169 4.177 4.350 -0.007 0.000 0.267 27 T C 1.895 176.598 174.700 0.004 0.000 1.039 27 T CA 1.222 63.314 62.100 -0.014 0.000 1.142 27 T CB -0.144 68.711 68.868 -0.022 0.000 0.866 27 T HN 0.465 nan 8.240 nan 0.000 0.444 28 Q N 0.167 119.963 119.800 -0.008 0.000 2.084 28 Q HA -0.022 4.314 4.340 -0.007 0.000 0.202 28 Q C 2.357 178.378 176.000 0.035 0.000 0.978 28 Q CA 1.220 57.028 55.803 0.009 0.000 0.844 28 Q CB -0.357 28.374 28.738 -0.012 0.000 0.898 28 Q HN 0.527 nan 8.270 nan 0.000 0.426 29 I N 0.193 120.772 120.570 0.015 0.000 2.202 29 I HA -0.257 3.909 4.170 -0.007 0.000 0.242 29 I C 2.202 178.425 176.117 0.178 0.000 1.091 29 I CA 1.200 62.528 61.300 0.047 0.000 1.368 29 I CB -0.399 37.583 38.000 -0.030 0.000 1.058 29 I HN 0.194 nan 8.210 nan 0.000 0.410 30 T N 0.661 115.279 114.554 0.108 0.000 2.708 30 T HA -0.180 4.166 4.350 -0.007 0.000 0.266 30 T C 1.909 176.670 174.700 0.101 0.000 1.037 30 T CA 1.293 63.448 62.100 0.091 0.000 1.146 30 T CB -0.172 68.720 68.868 0.041 0.000 0.865 30 T HN 0.287 nan 8.240 nan 0.000 0.435 31 K N 1.087 121.543 120.400 0.093 0.000 2.057 31 K HA 0.011 4.327 4.320 -0.007 0.000 0.207 31 K C 2.659 179.347 176.600 0.148 0.000 1.049 31 K CA 1.200 57.547 56.287 0.100 0.000 0.931 31 K CB -0.290 32.254 32.500 0.073 0.000 0.714 31 K HN 0.287 nan 8.250 nan 0.000 0.440 32 A N 1.435 124.370 122.820 0.193 0.000 1.933 32 A HA -0.115 4.201 4.320 -0.007 0.000 0.218 32 A C 2.347 180.127 177.584 0.327 0.000 1.175 32 A CA 1.788 53.990 52.037 0.274 0.000 0.628 32 A CB -0.622 18.562 19.000 0.307 0.000 0.814 32 A HN 0.339 nan 8.150 nan 0.000 0.444 33 A N 0.050 123.049 122.820 0.297 0.000 1.877 33 A HA -0.064 4.252 4.320 -0.007 0.000 0.216 33 A C 1.995 179.647 177.584 0.114 0.000 1.186 33 A CA 1.637 53.656 52.037 -0.030 0.000 0.620 33 A CB -0.468 18.387 19.000 -0.242 0.000 0.822 33 A HN 0.395 nan 8.150 nan 0.000 0.443 34 I N 0.031 120.696 120.570 0.158 0.000 2.226 34 I HA -0.194 3.972 4.170 -0.007 0.000 0.245 34 I C 2.158 178.450 176.117 0.292 0.000 1.100 34 I CA 1.558 63.034 61.300 0.295 0.000 1.374 34 I CB -1.235 36.918 38.000 0.256 0.000 1.057 34 I HN 0.360 nan 8.210 nan 0.000 0.413 35 K N 0.766 121.300 120.400 0.223 0.000 2.209 35 K HA -0.056 4.260 4.320 -0.007 0.000 0.204 35 K C 1.531 178.260 176.600 0.215 0.000 1.048 35 K CA 1.255 57.663 56.287 0.201 0.000 0.940 35 K CB -0.100 32.501 32.500 0.168 0.000 0.729 35 K HN 0.263 nan 8.250 nan 0.000 0.451 36 A N 1.162 124.127 122.820 0.242 0.000 2.462 36 A HA 0.116 4.432 4.320 -0.007 0.000 0.261 36 A C 1.455 179.194 177.584 0.258 0.000 1.323 36 A CA -0.206 52.005 52.037 0.291 0.000 0.913 36 A CB -0.557 18.614 19.000 0.286 0.000 1.028 36 A HN 0.264 nan 8.150 nan 0.000 0.511 37 I N -0.455 120.230 120.570 0.192 0.000 2.315 37 I HA -0.288 3.878 4.170 -0.007 0.000 0.251 37 I C 2.284 178.354 176.117 -0.077 0.000 1.125 37 I CA 1.835 63.167 61.300 0.053 0.000 1.392 37 I CB -0.091 37.857 38.000 -0.087 0.000 1.065 37 I HN 0.513 nan 8.210 nan 0.000 0.424 38 K N 0.619 120.916 120.400 -0.172 0.000 2.160 38 K HA -0.197 4.119 4.320 -0.007 0.000 0.206 38 K C 0.647 176.927 176.600 -0.533 0.000 1.047 38 K CA 1.570 57.587 56.287 -0.450 0.000 0.930 38 K CB -0.140 31.892 32.500 -0.779 0.000 0.720 38 K HN 0.298 nan 8.250 nan 0.000 0.450 39 F N 0.790 120.758 119.950 0.031 0.000 2.983 39 F HA 0.156 4.679 4.527 -0.007 0.000 0.307 39 F C 0.732 176.505 175.800 -0.045 0.000 1.218 39 F CA -1.113 56.874 58.000 -0.021 0.000 1.323 39 F CB -0.252 38.750 39.000 0.003 0.000 0.989 39 F HN 0.049 nan 8.300 nan 0.000 0.509 40 Y N -0.347 119.883 120.300 -0.116 0.000 2.274 40 Y HA -0.135 4.411 4.550 -0.007 0.000 0.290 40 Y C 1.770 177.560 175.900 -0.183 0.000 1.145 40 Y CA 0.872 58.803 58.100 -0.281 0.000 1.203 40 Y CB -0.808 37.135 38.460 -0.862 0.000 0.984 40 Y HN 0.028 nan 8.280 nan 0.000 0.533 41 K N -0.197 119.716 120.400 -0.812 0.000 2.057 41 K HA -0.228 4.088 4.320 -0.007 0.000 0.207 41 K C 2.022 178.501 176.600 -0.202 0.000 1.049 41 K CA 1.798 57.747 56.287 -0.564 0.000 0.931 41 K CB -0.498 31.659 32.500 -0.572 0.000 0.714 41 K HN 0.569 nan 8.250 nan 0.000 0.440 42 H N 0.756 119.750 119.070 -0.126 0.000 2.389 42 H HA -0.055 4.497 4.556 -0.007 0.000 0.299 42 H C 1.761 177.095 175.328 0.009 0.000 1.081 42 H CA 1.314 57.348 56.048 -0.023 0.000 1.345 42 H CB 0.021 29.794 29.762 0.019 0.000 1.393 42 H HN -0.106 nan 8.280 nan 0.000 0.520 43 V N -0.105 119.799 119.914 -0.016 0.000 2.287 43 V HA -0.272 3.844 4.120 -0.007 0.000 0.248 43 V C 2.542 178.563 176.094 -0.121 0.000 1.053 43 V CA 1.658 63.847 62.300 -0.186 0.000 1.027 43 V CB -0.639 31.051 31.823 -0.222 0.000 0.646 43 V HN 0.366 nan 8.190 nan 0.000 0.447 44 V N -0.299 119.514 119.914 -0.168 0.000 2.343 44 V HA -0.352 3.764 4.120 -0.007 0.000 0.247 44 V C 2.449 178.492 176.094 -0.085 0.000 1.051 44 V CA 2.446 64.552 62.300 -0.322 0.000 1.036 44 V CB -0.689 30.781 31.823 -0.587 0.000 0.654 44 V HN 0.653 nan 8.190 nan 0.000 0.451 45 Q N -0.132 119.590 119.800 -0.130 0.000 2.061 45 Q HA -0.224 4.112 4.340 -0.007 0.000 0.204 45 Q C 2.360 178.337 176.000 -0.039 0.000 0.984 45 Q CA 2.322 58.076 55.803 -0.081 0.000 0.846 45 Q CB -0.149 28.514 28.738 -0.125 0.000 0.902 45 Q HN 0.633 nan 8.270 nan 0.000 0.421 46 S N -0.288 115.333 115.700 -0.132 0.000 2.368 46 S HA -0.116 4.351 4.470 -0.007 0.000 0.225 46 S C 1.947 176.687 174.600 0.233 0.000 1.030 46 S CA 1.243 59.465 58.200 0.036 0.000 0.999 46 S CB -0.163 63.094 63.200 0.094 0.000 0.844 46 S HN 0.265 nan 8.310 nan 0.000 0.459 47 V N 1.887 121.985 119.914 0.307 0.000 2.358 47 V HA -0.167 3.949 4.120 -0.007 0.000 0.246 47 V C 2.297 178.594 176.094 0.338 0.000 1.047 47 V CA 1.633 64.157 62.300 0.374 0.000 1.035 47 V CB -0.655 31.480 31.823 0.521 0.000 0.658 47 V HN 0.485 nan 8.190 nan 0.000 0.452 48 E N -0.229 120.148 120.200 0.295 0.000 2.110 48 E HA -0.208 4.138 4.350 -0.007 0.000 0.193 48 E C 2.318 179.016 176.600 0.164 0.000 0.988 48 E CA 0.958 57.492 56.400 0.223 0.000 0.804 48 E CB -0.112 29.702 29.700 0.190 0.000 0.745 48 E HN 0.422 nan 8.360 nan 0.000 0.458 49 K N 0.380 120.872 120.400 0.154 0.000 2.097 49 K HA -0.121 4.195 4.320 -0.007 0.000 0.205 49 K C 1.960 178.636 176.600 0.126 0.000 1.050 49 K CA 0.717 57.074 56.287 0.116 0.000 0.938 49 K CB -0.470 32.092 32.500 0.102 0.000 0.718 49 K HN 0.137 nan 8.250 nan 0.000 0.442 50 F N 1.959 121.942 119.950 0.055 0.000 2.095 50 F HA -0.183 4.341 4.527 -0.006 0.000 0.298 50 F C 2.094 177.899 175.800 0.008 0.000 1.104 50 F CA 1.352 59.367 58.000 0.025 0.000 1.232 50 F CB -0.254 38.758 39.000 0.020 0.000 0.987 50 F HN -0.132 nan 8.300 nan 0.000 0.475 51 I N 0.122 120.813 120.570 0.202 0.000 2.286 51 I HA -0.319 3.847 4.170 -0.007 0.000 0.248 51 I C 2.574 178.665 176.117 -0.044 0.000 1.115 51 I CA 1.626 62.965 61.300 0.066 0.000 1.392 51 I CB -0.647 37.404 38.000 0.086 0.000 1.065 51 I HN 0.338 nan 8.210 nan 0.000 0.418 52 Q N 1.277 121.070 119.800 -0.012 0.000 2.084 52 Q HA -0.212 4.124 4.340 -0.007 0.000 0.202 52 Q C 1.723 177.684 176.000 -0.064 0.000 0.978 52 Q CA 1.574 57.364 55.803 -0.022 0.000 0.844 52 Q CB 0.185 28.930 28.738 0.012 0.000 0.898 52 Q HN 0.460 nan 8.270 nan 0.000 0.426 53 K N -0.277 120.056 120.400 -0.112 0.000 2.355 53 K HA 0.126 4.442 4.320 -0.007 0.000 0.198 53 K C 0.829 177.299 176.600 -0.217 0.000 1.039 53 K CA 0.191 56.401 56.287 -0.128 0.000 1.075 53 K CB 0.768 33.218 32.500 -0.083 0.000 0.870 53 K HN 0.346 nan 8.250 nan 0.000 0.540 54 C N 1.560 120.635 119.300 -0.374 0.000 2.580 54 C HA 0.337 4.793 4.460 -0.007 0.000 0.371 54 C C 0.480 175.360 174.990 -0.183 0.000 1.308 54 C CA -1.450 57.289 59.018 -0.465 0.000 2.428 54 C CB 0.121 27.306 27.740 -0.924 0.000 2.529 54 C HN 0.198 nan 8.230 nan 0.000 0.657 55 K N 2.264 122.632 120.400 -0.054 0.000 2.380 55 K HA 0.156 4.472 4.320 -0.007 0.000 0.267 55 K C -1.568 175.020 176.600 -0.021 0.000 0.990 55 K CA -0.570 55.723 56.287 0.010 0.000 0.946 55 K CB 0.228 32.785 32.500 0.095 0.000 0.937 55 K HN 0.476 nan 8.250 nan 0.000 0.491 56 P HA -0.274 nan 4.420 nan 0.000 0.216 56 P C 0.860 178.093 177.300 -0.112 0.000 1.150 56 P CA 1.354 64.411 63.100 -0.072 0.000 0.843 56 P CB 0.084 31.746 31.700 -0.063 0.000 0.787 57 E N -1.178 118.911 120.200 -0.185 0.000 2.338 57 E HA -0.196 4.150 4.350 -0.007 0.000 0.197 57 E C 0.790 177.173 176.600 -0.361 0.000 1.007 57 E CA 1.273 57.493 56.400 -0.300 0.000 0.849 57 E CB -0.899 28.558 29.700 -0.405 0.000 0.774 57 E HN 0.353 nan 8.360 nan 0.000 0.506 58 Y N 0.885 121.159 120.300 -0.043 0.000 2.457 58 Y HA 0.193 4.739 4.550 -0.007 0.000 0.263 58 Y C 1.958 177.873 175.900 0.025 0.000 1.164 58 Y CA -0.219 57.898 58.100 0.029 0.000 1.274 58 Y CB 0.441 38.949 38.460 0.081 0.000 1.097 58 Y HN -0.118 nan 8.280 nan 0.000 0.523 59 K N 0.046 120.459 120.400 0.021 0.000 2.002 59 K HA -0.111 4.205 4.320 -0.007 0.000 0.209 59 K C 2.076 178.588 176.600 -0.148 0.000 1.048 59 K CA 1.285 57.536 56.287 -0.059 0.000 0.930 59 K CB -0.947 31.480 32.500 -0.121 0.000 0.714 59 K HN 0.174 nan 8.250 nan 0.000 0.438 60 V N 1.871 121.645 119.914 -0.233 0.000 2.287 60 V HA -0.182 3.934 4.120 -0.007 0.000 0.248 60 V C -0.893 174.857 176.094 -0.573 0.000 1.053 60 V CA 1.835 63.856 62.300 -0.465 0.000 1.027 60 V CB -1.292 30.240 31.823 -0.485 0.000 0.646 60 V HN 0.173 nan 8.190 nan 0.000 0.447 61 P HA -0.184 nan 4.420 nan 0.000 0.216 61 P C 1.711 179.004 177.300 -0.012 0.000 1.154 61 P CA 2.059 65.127 63.100 -0.053 0.000 0.865 61 P CB -0.351 31.459 31.700 0.182 0.000 0.789 62 G N -0.316 108.522 108.800 0.064 0.000 2.418 62 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.217 62 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.217 62 G C 1.459 176.341 174.900 -0.030 0.000 1.158 62 G CA 0.615 45.758 45.100 0.072 0.000 0.771 62 G HN 0.235 nan 8.290 nan 0.000 0.545 63 L N -0.398 120.737 121.223 -0.147 0.000 2.046 63 L HA -0.005 4.331 4.340 -0.007 0.000 0.208 63 L C 2.550 179.442 176.870 0.037 0.000 1.077 63 L CA 1.416 56.157 54.840 -0.165 0.000 0.747 63 L CB -0.729 41.126 42.059 -0.340 0.000 0.896 63 L HN 0.263 nan 8.230 nan 0.000 0.432 64 Y N -0.841 119.432 120.300 -0.045 0.000 2.256 64 Y HA -0.162 4.386 4.550 -0.003 0.000 0.288 64 Y C 2.669 178.569 175.900 0.000 0.000 1.155 64 Y CA 1.003 59.093 58.100 -0.017 0.000 1.203 64 Y CB -1.357 37.089 38.460 -0.023 0.000 0.980 64 Y HN 0.040 nan 8.280 nan 0.000 0.530 65 V N 0.111 120.102 119.914 0.129 0.000 2.295 65 V HA -0.295 3.821 4.120 -0.007 0.000 0.246 65 V C 2.358 178.483 176.094 0.053 0.000 1.049 65 V CA 1.706 64.049 62.300 0.073 0.000 1.024 65 V CB -0.705 31.130 31.823 0.021 0.000 0.648 65 V HN 0.303 nan 8.190 nan 0.000 0.447 66 I N 0.448 121.005 120.570 -0.021 0.000 2.127 66 I HA -0.288 3.878 4.170 -0.007 0.000 0.241 66 I C 2.397 178.534 176.117 0.034 0.000 1.075 66 I CA 2.320 63.471 61.300 -0.247 0.000 1.334 66 I CB -0.534 37.234 38.000 -0.387 0.000 1.040 66 I HN 0.403 nan 8.210 nan 0.000 0.405 67 D N 0.789 121.360 120.400 0.285 0.000 2.104 67 D HA -0.205 4.431 4.640 -0.007 0.000 0.194 67 D C 2.263 178.690 176.300 0.213 0.000 0.994 67 D CA 1.974 56.230 54.000 0.428 0.000 0.830 67 D CB 0.059 41.112 40.800 0.422 0.000 0.959 67 D HN 0.375 nan 8.370 nan 0.000 0.452 68 S N -0.307 115.470 115.700 0.127 0.000 2.368 68 S HA -0.147 4.319 4.470 -0.007 0.000 0.224 68 S C 2.305 176.925 174.600 0.034 0.000 1.029 68 S CA 0.913 59.152 58.200 0.064 0.000 0.988 68 S CB -0.792 62.434 63.200 0.043 0.000 0.838 68 S HN 0.390 nan 8.310 nan 0.000 0.462 69 I N 2.494 123.069 120.570 0.008 0.000 2.179 69 I HA -0.166 4.000 4.170 -0.007 0.000 0.242 69 I C 2.798 178.875 176.117 -0.068 0.000 1.088 69 I CA 1.474 62.712 61.300 -0.103 0.000 1.357 69 I CB -0.694 37.185 38.000 -0.200 0.000 1.051 69 I HN 0.388 nan 8.210 nan 0.000 0.409 70 V N -0.597 119.331 119.914 0.023 0.000 2.343 70 V HA -0.229 3.887 4.120 -0.007 0.000 0.247 70 V C 2.461 178.578 176.094 0.039 0.000 1.051 70 V CA 1.475 63.807 62.300 0.052 0.000 1.036 70 V CB -0.933 30.868 31.823 -0.037 0.000 0.654 70 V HN 0.316 nan 8.190 nan 0.000 0.451 71 R N 0.083 120.613 120.500 0.049 0.000 2.075 71 R HA -0.139 4.197 4.340 -0.007 0.000 0.232 71 R C 2.519 178.864 176.300 0.074 0.000 1.126 71 R CA 1.787 57.921 56.100 0.056 0.000 0.963 71 R CB -0.458 29.883 30.300 0.068 0.000 0.858 71 R HN 0.620 nan 8.270 nan 0.000 0.435 72 Q N 0.643 120.481 119.800 0.064 0.000 2.119 72 Q HA -0.103 4.233 4.340 -0.007 0.000 0.201 72 Q C 2.066 178.155 176.000 0.148 0.000 0.972 72 Q CA 1.972 57.825 55.803 0.083 0.000 0.847 72 Q CB -0.263 28.503 28.738 0.047 0.000 0.903 72 Q HN 0.143 nan 8.270 nan 0.000 0.433 73 S N -0.533 115.282 115.700 0.191 0.000 2.368 73 S HA -0.135 4.332 4.470 -0.007 0.000 0.225 73 S C 1.905 176.694 174.600 0.315 0.000 1.030 73 S CA 1.238 59.669 58.200 0.384 0.000 0.999 73 S CB -0.146 63.348 63.200 0.490 0.000 0.844 73 S HN 0.479 nan 8.310 nan 0.000 0.459 74 R N -0.693 119.914 120.500 0.178 0.000 2.096 74 R HA -0.108 4.228 4.340 -0.007 0.000 0.235 74 R C 2.392 178.752 176.300 0.099 0.000 1.127 74 R CA 1.720 57.885 56.100 0.109 0.000 0.968 74 R CB -0.562 29.764 30.300 0.042 0.000 0.861 74 R HN 0.599 nan 8.270 nan 0.000 0.440 75 H N 0.466 119.543 119.070 0.012 0.000 2.326 75 H HA -0.111 4.443 4.556 -0.004 0.000 0.301 75 H C 2.113 177.393 175.328 -0.080 0.000 1.081 75 H CA 1.986 58.017 56.048 -0.027 0.000 1.334 75 H CB 0.129 29.872 29.762 -0.032 0.000 1.385 75 H HN 0.161 nan 8.280 nan 0.000 0.504 76 Q N -1.354 118.362 119.800 -0.140 0.000 2.187 76 Q HA -0.037 4.299 4.340 -0.007 0.000 0.199 76 Q C 0.749 176.384 176.000 -0.609 0.000 0.957 76 Q CA 1.313 56.846 55.803 -0.450 0.000 0.857 76 Q CB 0.200 28.596 28.738 -0.570 0.000 0.929 76 Q HN 0.489 nan 8.270 nan 0.000 0.453 77 F N -0.936 118.990 119.950 -0.041 0.000 2.724 77 F HA 0.424 4.948 4.527 -0.005 0.000 0.306 77 F C 0.643 176.404 175.800 -0.065 0.000 1.100 77 F CA 0.466 58.436 58.000 -0.050 0.000 1.255 77 F CB 1.468 40.445 39.000 -0.039 0.000 1.072 77 F HN 0.094 nan 8.300 nan 0.000 0.589 78 G N 0.685 109.528 108.800 0.071 0.000 2.674 78 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.686 78 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.686 78 G C 0.000 174.917 174.900 0.028 0.000 1.195 78 G CA -0.663 44.447 45.100 0.018 0.000 0.776 78 G HN 0.142 nan 8.290 nan 0.000 0.654 79 Q N -0.102 119.698 119.800 0.000 0.000 2.124 79 Q HA -0.092 4.244 4.340 -0.007 0.000 0.202 79 Q C 2.134 178.114 176.000 -0.033 0.000 0.977 79 Q CA 1.684 57.477 55.803 -0.016 0.000 0.850 79 Q CB 0.020 28.745 28.738 -0.022 0.000 0.901 79 Q HN 0.631 nan 8.270 nan 0.000 0.429 80 E N 0.229 120.412 120.200 -0.028 0.000 2.358 80 E HA -0.077 4.269 4.350 -0.007 0.000 0.195 80 E C 1.375 177.945 176.600 -0.050 0.000 1.010 80 E CA 0.728 57.105 56.400 -0.039 0.000 0.856 80 E CB 0.250 29.930 29.700 -0.032 0.000 0.795 80 E HN 0.184 nan 8.360 nan 0.000 0.504 81 K N 0.681 121.060 120.400 -0.035 0.000 2.352 81 K HA 0.028 4.344 4.320 -0.007 0.000 0.194 81 K C 0.241 176.777 176.600 -0.106 0.000 1.038 81 K CA -0.090 56.162 56.287 -0.059 0.000 1.023 81 K CB -0.106 32.388 32.500 -0.010 0.000 0.840 81 K HN 0.071 nan 8.250 nan 0.000 0.519 82 D N 1.248 121.616 120.400 -0.053 0.000 2.531 82 D HA -0.064 4.572 4.640 -0.007 0.000 0.239 82 D C 1.192 177.373 176.300 -0.199 0.000 1.144 82 D CA 0.075 54.035 54.000 -0.066 0.000 0.869 82 D CB 1.046 41.858 40.800 0.020 0.000 1.160 82 D HN -0.065 nan 8.370 nan 0.000 0.484 83 V N 1.607 121.290 119.914 -0.386 0.000 3.471 83 V HA 0.116 4.232 4.120 -0.007 0.000 0.258 83 V C 1.640 177.465 176.094 -0.448 0.000 1.192 83 V CA 0.407 62.343 62.300 -0.606 0.000 1.116 83 V CB -0.905 30.156 31.823 -1.270 0.000 0.792 83 V HN 0.465 nan 8.190 nan 0.000 0.459 84 F N 2.001 121.863 119.950 -0.147 0.000 2.149 84 F HA 0.294 4.818 4.527 -0.005 0.000 0.294 84 F C 2.726 178.619 175.800 0.157 0.000 1.095 84 F CA 1.707 59.719 58.000 0.020 0.000 1.276 84 F CB -0.836 38.251 39.000 0.146 0.000 1.023 84 F HN 0.219 nan 8.300 nan 0.000 0.480 85 A N 0.379 123.326 122.820 0.212 0.000 1.877 85 A HA -0.088 4.228 4.320 -0.007 0.000 0.216 85 A C -0.226 177.462 177.584 0.173 0.000 1.186 85 A CA 1.499 53.562 52.037 0.045 0.000 0.620 85 A CB -2.004 16.644 19.000 -0.586 0.000 0.822 85 A HN 0.208 nan 8.150 nan 0.000 0.443 86 P HA -0.165 nan 4.420 nan 0.000 0.216 86 P C 1.650 179.032 177.300 0.135 0.000 1.150 86 P CA 1.554 64.704 63.100 0.083 0.000 0.837 86 P CB -0.031 31.667 31.700 -0.004 0.000 0.786 87 R N -0.902 119.665 120.500 0.113 0.000 2.073 87 R HA -0.034 4.302 4.340 -0.007 0.000 0.229 87 R C 1.969 178.333 176.300 0.108 0.000 1.120 87 R CA 1.447 57.597 56.100 0.083 0.000 0.967 87 R CB -1.618 28.722 30.300 0.067 0.000 0.862 87 R HN 0.032 nan 8.270 nan 0.000 0.436 88 F N 0.558 120.648 119.950 0.233 0.000 2.202 88 F HA -0.153 4.370 4.527 -0.006 0.000 0.301 88 F C 2.375 178.304 175.800 0.214 0.000 1.082 88 F CA 1.601 59.749 58.000 0.248 0.000 1.313 88 F CB -0.502 38.692 39.000 0.323 0.000 1.024 88 F HN 0.016 nan 8.300 nan 0.000 0.495 89 S N -0.102 115.845 115.700 0.411 0.000 2.419 89 S HA -0.167 4.299 4.470 -0.007 0.000 0.233 89 S C 1.798 176.503 174.600 0.176 0.000 1.016 89 S CA 0.936 59.298 58.200 0.271 0.000 0.974 89 S CB -0.371 63.001 63.200 0.286 0.000 0.786 89 S HN 0.390 nan 8.310 nan 0.000 0.492 90 N N 2.668 121.465 118.700 0.161 0.000 2.043 90 N HA -0.050 4.686 4.740 -0.007 0.000 0.193 90 N C 0.761 176.336 175.510 0.109 0.000 1.037 90 N CA 1.110 54.225 53.050 0.109 0.000 0.851 90 N CB -0.405 38.130 38.487 0.080 0.000 1.027 90 N HN 0.337 nan 8.380 nan 0.000 0.422 91 N N 0.353 119.136 118.700 0.137 0.000 2.273 91 N HA 0.149 4.885 4.740 -0.007 0.000 0.231 91 N C 1.172 176.785 175.510 0.172 0.000 1.134 91 N CA -0.121 53.010 53.050 0.135 0.000 0.856 91 N CB 0.499 39.062 38.487 0.128 0.000 1.068 91 N HN 0.270 nan 8.380 nan 0.000 0.510 92 I N 0.612 121.289 120.570 0.179 0.000 2.361 92 I HA -0.207 3.959 4.170 -0.007 0.000 0.251 92 I C 1.526 177.786 176.117 0.238 0.000 1.133 92 I CA 0.883 62.318 61.300 0.225 0.000 1.413 92 I CB 0.233 38.300 38.000 0.112 0.000 1.073 92 I HN 0.005 nan 8.210 nan 0.000 0.424 93 I N 0.224 120.881 120.570 0.146 0.000 2.179 93 I HA -0.246 3.920 4.170 -0.007 0.000 0.242 93 I C 2.608 178.836 176.117 0.185 0.000 1.088 93 I CA 1.404 62.791 61.300 0.145 0.000 1.357 93 I CB -1.405 36.653 38.000 0.096 0.000 1.051 93 I HN 0.205 nan 8.210 nan 0.000 0.409 94 S N 0.475 116.266 115.700 0.151 0.000 2.382 94 S HA -0.143 4.323 4.470 -0.007 0.000 0.228 94 S C 2.020 176.699 174.600 0.132 0.000 1.027 94 S CA 1.776 60.053 58.200 0.129 0.000 0.991 94 S CB -0.471 62.791 63.200 0.103 0.000 0.823 94 S HN 0.486 nan 8.310 nan 0.000 0.469 95 T N 1.754 116.407 114.554 0.165 0.000 2.746 95 T HA -0.018 4.328 4.350 -0.007 0.000 0.267 95 T C 1.378 176.070 174.700 -0.014 0.000 1.039 95 T CA 1.196 63.357 62.100 0.101 0.000 1.142 95 T CB -0.426 68.542 68.868 0.167 0.000 0.866 95 T HN 0.314 nan 8.240 nan 0.000 0.444 96 F N 1.257 121.183 119.950 -0.039 0.000 2.259 96 F HA 0.037 4.559 4.527 -0.007 0.000 0.298 96 F C 2.690 178.441 175.800 -0.083 0.000 1.088 96 F CA 0.599 58.497 58.000 -0.170 0.000 1.358 96 F CB -0.494 38.416 39.000 -0.149 0.000 1.040 96 F HN 0.132 nan 8.300 nan 0.000 0.505 97 Q N 0.361 120.297 119.800 0.225 0.000 2.112 97 Q HA -0.243 4.093 4.340 -0.007 0.000 0.206 97 Q C 1.911 177.981 176.000 0.116 0.000 0.987 97 Q CA 1.879 57.811 55.803 0.215 0.000 0.858 97 Q CB -0.070 28.765 28.738 0.162 0.000 0.905 97 Q HN 0.320 nan 8.270 nan 0.000 0.420 98 N N 0.159 118.878 118.700 0.032 0.000 2.106 98 N HA -0.117 4.620 4.740 -0.007 0.000 0.188 98 N C 1.805 177.263 175.510 -0.088 0.000 1.029 98 N CA 0.958 53.997 53.050 -0.019 0.000 0.848 98 N CB -0.338 38.135 38.487 -0.024 0.000 1.007 98 N HN 0.258 nan 8.380 nan 0.000 0.423 99 L N -0.263 120.821 121.223 -0.231 0.000 2.079 99 L HA -0.163 4.173 4.340 -0.007 0.000 0.210 99 L C 1.560 178.283 176.870 -0.244 0.000 1.081 99 L CA 1.035 55.660 54.840 -0.357 0.000 0.752 99 L CB -0.442 41.172 42.059 -0.742 0.000 0.896 99 L HN 0.162 nan 8.230 nan 0.000 0.433 100 Y N -0.083 120.188 120.300 -0.047 0.000 2.632 100 Y HA -0.040 4.506 4.550 -0.007 0.000 0.301 100 Y C 1.455 177.346 175.900 -0.015 0.000 1.172 100 Y CA 0.312 58.405 58.100 -0.011 0.000 1.328 100 Y CB -0.462 38.023 38.460 0.041 0.000 1.016 100 Y HN 0.058 nan 8.280 nan 0.000 0.529 101 R N -0.840 119.717 120.500 0.095 0.000 3.782 101 R HA 0.200 4.536 4.340 -0.007 0.000 0.291 101 R C -0.245 176.057 176.300 0.003 0.000 1.539 101 R CA -0.179 55.949 56.100 0.047 0.000 1.345 101 R CB -0.331 29.987 30.300 0.030 0.000 1.408 101 R HN 0.141 nan 8.270 nan 0.000 0.654 102 C N 0.700 120.004 119.300 0.006 0.000 2.345 102 C HA 0.525 4.981 4.460 -0.007 0.000 0.370 102 C C -1.979 173.000 174.990 -0.018 0.000 1.209 102 C CA -2.209 56.791 59.018 -0.030 0.000 2.133 102 C CB 0.970 28.677 27.740 -0.056 0.000 2.293 102 C HN 0.326 nan 8.230 nan 0.000 0.544 103 P HA 0.165 nan 4.420 nan 0.000 0.267 103 P C 0.603 177.892 177.300 -0.018 0.000 1.200 103 P CA 0.581 63.663 63.100 -0.030 0.000 0.772 103 P CB 0.327 31.999 31.700 -0.046 0.000 0.855 104 G N 2.720 111.511 108.800 -0.014 0.000 2.547 104 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.221 104 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.221 104 G C 1.016 175.908 174.900 -0.014 0.000 1.140 104 G CA 1.135 46.227 45.100 -0.012 0.000 0.760 104 G HN 0.664 nan 8.290 nan 0.000 0.583 105 D N 0.225 120.613 120.400 -0.019 0.000 2.378 105 D HA -0.016 4.620 4.640 -0.007 0.000 0.227 105 D C 0.951 177.240 176.300 -0.018 0.000 1.012 105 D CA 0.728 54.717 54.000 -0.019 0.000 0.905 105 D CB -0.264 40.524 40.800 -0.021 0.000 0.895 105 D HN 0.189 nan 8.370 nan 0.000 0.532 106 D N 0.457 120.844 120.400 -0.022 0.000 2.354 106 D HA 0.030 4.667 4.640 -0.007 0.000 0.209 106 D C 1.752 178.048 176.300 -0.006 0.000 1.015 106 D CA 0.197 54.177 54.000 -0.032 0.000 0.867 106 D CB 0.177 40.938 40.800 -0.066 0.000 0.933 106 D HN 0.247 nan 8.370 nan 0.000 0.520 107 K N 0.518 120.935 120.400 0.028 0.000 2.103 107 K HA -0.125 4.191 4.320 -0.007 0.000 0.207 107 K C 2.088 178.732 176.600 0.074 0.000 1.048 107 K CA 1.473 57.814 56.287 0.090 0.000 0.930 107 K CB -0.042 32.496 32.500 0.064 0.000 0.716 107 K HN 0.114 nan 8.250 nan 0.000 0.444 108 S N 1.109 116.827 115.700 0.030 0.000 2.423 108 S HA -0.119 4.347 4.470 -0.007 0.000 0.231 108 S C 1.660 176.275 174.600 0.025 0.000 1.014 108 S CA 0.943 59.157 58.200 0.023 0.000 0.965 108 S CB -0.102 63.102 63.200 0.008 0.000 0.785 108 S HN 0.239 nan 8.310 nan 0.000 0.495 109 K N 0.869 121.279 120.400 0.016 0.000 2.148 109 K HA 0.156 4.473 4.320 -0.007 0.000 0.204 109 K C 1.979 178.578 176.600 -0.001 0.000 1.050 109 K CA 1.309 57.608 56.287 0.021 0.000 0.942 109 K CB -0.373 32.128 32.500 0.002 0.000 0.724 109 K HN 0.422 nan 8.250 nan 0.000 0.446 110 I N 0.658 121.217 120.570 -0.019 0.000 2.202 110 I HA -0.250 3.916 4.170 -0.007 0.000 0.242 110 I C 2.184 178.313 176.117 0.021 0.000 1.091 110 I CA 0.990 62.269 61.300 -0.035 0.000 1.368 110 I CB -0.232 37.755 38.000 -0.022 0.000 1.058 110 I HN -0.096 nan 8.210 nan 0.000 0.410 111 V N 0.845 120.804 119.914 0.075 0.000 2.407 111 V HA -0.287 3.830 4.120 -0.007 0.000 0.248 111 V C 2.615 178.706 176.094 -0.004 0.000 1.055 111 V CA 1.852 64.185 62.300 0.055 0.000 1.049 111 V CB -0.830 31.029 31.823 0.061 0.000 0.662 111 V HN 0.409 nan 8.190 nan 0.000 0.455 112 R N -0.101 120.395 120.500 -0.007 0.000 2.083 112 R HA -0.157 4.179 4.340 -0.007 0.000 0.237 112 R C 2.220 178.477 176.300 -0.071 0.000 1.137 112 R CA 1.870 57.959 56.100 -0.019 0.000 0.951 112 R CB -0.331 29.971 30.300 0.004 0.000 0.851 112 R HN 0.401 nan 8.270 nan 0.000 0.434 113 V N 1.318 121.154 119.914 -0.131 0.000 2.295 113 V HA -0.250 3.866 4.120 -0.007 0.000 0.246 113 V C 2.383 178.151 176.094 -0.543 0.000 1.049 113 V CA 1.712 63.808 62.300 -0.340 0.000 1.024 113 V CB -0.400 31.178 31.823 -0.408 0.000 0.648 113 V HN 0.343 nan 8.190 nan 0.000 0.447 114 L N 0.152 121.147 121.223 -0.381 0.000 2.042 114 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 114 L C 2.452 179.316 176.870 -0.010 0.000 1.076 114 L CA 1.538 56.251 54.840 -0.213 0.000 0.749 114 L CB -0.722 41.283 42.059 -0.091 0.000 0.893 114 L HN 0.372 nan 8.230 nan 0.000 0.432 115 N N -0.065 118.626 118.700 -0.015 0.000 2.188 115 N HA -0.117 4.619 4.740 -0.007 0.000 0.184 115 N C 1.903 177.456 175.510 0.072 0.000 1.018 115 N CA 1.119 54.191 53.050 0.037 0.000 0.858 115 N CB -0.181 38.318 38.487 0.020 0.000 0.989 115 N HN 0.290 nan 8.380 nan 0.000 0.426 116 L N -1.022 120.229 121.223 0.047 0.000 2.109 116 L HA -0.084 4.252 4.340 -0.007 0.000 0.207 116 L C 2.027 179.054 176.870 0.262 0.000 1.086 116 L CA 0.528 55.431 54.840 0.104 0.000 0.760 116 L CB -0.255 41.839 42.059 0.058 0.000 0.910 116 L HN 0.206 nan 8.230 nan 0.000 0.437 117 W N 0.506 121.875 121.300 0.114 0.000 2.338 117 W HA -0.238 4.417 4.660 -0.008 0.000 0.304 117 W C 2.748 179.347 176.519 0.133 0.000 1.212 117 W CA 1.280 58.723 57.345 0.163 0.000 1.264 117 W CB -0.917 28.697 29.460 0.256 0.000 1.142 117 W HN 0.252 nan 8.180 nan 0.000 0.512 118 Q N 1.020 121.022 119.800 0.337 0.000 2.046 118 Q HA -0.194 4.143 4.340 -0.007 0.000 0.200 118 Q C 2.188 178.278 176.000 0.151 0.000 0.975 118 Q CA 2.425 58.352 55.803 0.208 0.000 0.836 118 Q CB -0.606 28.220 28.738 0.146 0.000 0.896 118 Q HN 0.256 nan 8.270 nan 0.000 0.428 119 K N -0.285 120.196 120.400 0.135 0.000 2.063 119 K HA -0.134 4.182 4.320 -0.007 0.000 0.208 119 K C 1.037 177.694 176.600 0.094 0.000 1.048 119 K CA 1.845 58.190 56.287 0.097 0.000 0.928 119 K CB -0.154 32.395 32.500 0.081 0.000 0.713 119 K HN 0.388 nan 8.250 nan 0.000 0.442 120 N N 0.625 119.399 118.700 0.123 0.000 2.398 120 N HA 0.036 4.772 4.740 -0.007 0.000 0.188 120 N C -0.761 174.797 175.510 0.081 0.000 1.122 120 N CA 0.012 53.122 53.050 0.101 0.000 0.866 120 N CB 0.295 38.855 38.487 0.120 0.000 0.970 120 N HN 0.199 nan 8.380 nan 0.000 0.462 121 N N 0.119 118.875 118.700 0.093 0.000 2.721 121 N HA -0.148 4.588 4.740 -0.007 0.000 0.249 121 N C 0.621 176.132 175.510 0.002 0.000 1.072 121 N CA 0.218 53.305 53.050 0.061 0.000 0.710 121 N CB -1.347 37.160 38.487 0.035 0.000 0.993 121 N HN 0.125 nan 8.380 nan 0.000 0.547 122 V N -1.616 118.301 119.914 0.005 0.000 2.427 122 V HA -0.036 4.080 4.120 -0.007 0.000 0.248 122 V C 0.897 176.683 176.094 -0.514 0.000 1.051 122 V CA 1.726 63.882 62.300 -0.241 0.000 1.048 122 V CB -0.251 31.401 31.823 -0.284 0.000 0.666 122 V HN 0.279 nan 8.190 nan 0.000 0.456 123 F N -1.331 118.546 119.950 -0.121 0.000 2.603 123 F HA 0.504 5.026 4.527 -0.007 0.000 0.317 123 F C 0.320 176.114 175.800 -0.010 0.000 1.066 123 F CA -1.302 56.645 58.000 -0.088 0.000 0.941 123 F CB 1.332 40.263 39.000 -0.115 0.000 1.291 123 F HN -0.310 nan 8.300 nan 0.000 0.472 124 K N 0.269 120.783 120.400 0.190 0.000 2.319 124 K HA 0.117 4.433 4.320 -0.007 0.000 0.265 124 K C 1.110 177.783 176.600 0.122 0.000 1.000 124 K CA 0.453 56.813 56.287 0.122 0.000 0.943 124 K CB 0.847 33.397 32.500 0.084 0.000 0.950 124 K HN 0.794 nan 8.250 nan 0.000 0.485 125 S N 1.377 117.130 115.700 0.089 0.000 2.400 125 S HA -0.207 4.259 4.470 -0.007 0.000 0.232 125 S C 1.419 176.050 174.600 0.051 0.000 1.025 125 S CA 1.424 59.667 58.200 0.071 0.000 0.993 125 S CB -0.181 63.052 63.200 0.055 0.000 0.808 125 S HN 0.594 nan 8.310 nan 0.000 0.478 126 E N 1.049 121.279 120.200 0.050 0.000 2.160 126 E HA -0.054 4.292 4.350 -0.007 0.000 0.195 126 E C 1.900 178.517 176.600 0.028 0.000 0.991 126 E CA 1.363 57.785 56.400 0.037 0.000 0.810 126 E CB -0.232 29.492 29.700 0.039 0.000 0.742 126 E HN 0.547 nan 8.360 nan 0.000 0.466 127 I N -0.248 120.344 120.570 0.038 0.000 2.494 127 I HA -0.064 4.102 4.170 -0.007 0.000 0.250 127 I C 2.129 178.205 176.117 -0.068 0.000 1.112 127 I CA 0.849 62.145 61.300 -0.007 0.000 1.438 127 I CB -0.716 37.299 38.000 0.025 0.000 1.111 127 I HN 0.117 nan 8.210 nan 0.000 0.431 128 I N 0.400 120.960 120.570 -0.015 0.000 2.286 128 I HA -0.261 3.906 4.170 -0.007 0.000 0.245 128 I C 2.613 178.706 176.117 -0.039 0.000 1.104 128 I CA 0.866 62.149 61.300 -0.028 0.000 1.397 128 I CB -0.260 37.794 38.000 0.091 0.000 1.072 128 I HN 0.179 nan 8.210 nan 0.000 0.417 129 Q N 1.393 121.190 119.800 -0.005 0.000 2.096 129 Q HA -0.164 4.172 4.340 -0.007 0.000 0.204 129 Q C -0.656 175.336 176.000 -0.014 0.000 0.982 129 Q CA 2.177 57.979 55.803 -0.001 0.000 0.850 129 Q CB -1.263 27.482 28.738 0.012 0.000 0.901 129 Q HN 0.272 nan 8.270 nan 0.000 0.422 130 P HA -0.097 nan 4.420 nan 0.000 0.221 130 P C 0.780 178.071 177.300 -0.015 0.000 1.150 130 P CA 1.054 64.147 63.100 -0.011 0.000 0.800 130 P CB -0.068 31.627 31.700 -0.008 0.000 0.787 131 L N -1.691 119.483 121.223 -0.081 0.000 2.093 131 L HA -0.123 4.213 4.340 -0.007 0.000 0.208 131 L C 2.398 179.292 176.870 0.040 0.000 1.085 131 L CA 1.191 55.967 54.840 -0.107 0.000 0.755 131 L CB -1.011 40.722 42.059 -0.544 0.000 0.904 131 L HN -0.038 nan 8.230 nan 0.000 0.435 132 L N -0.365 120.857 121.223 -0.002 0.000 2.056 132 L HA -0.196 4.140 4.340 -0.007 0.000 0.207 132 L C 2.257 179.128 176.870 0.002 0.000 1.078 132 L CA 1.008 55.864 54.840 0.026 0.000 0.749 132 L CB -0.582 41.485 42.059 0.012 0.000 0.901 132 L HN 0.248 nan 8.230 nan 0.000 0.433 133 D N -0.156 120.242 120.400 -0.003 0.000 2.149 133 D HA -0.203 4.433 4.640 -0.007 0.000 0.198 133 D C 2.292 178.569 176.300 -0.038 0.000 0.990 133 D CA 1.363 55.356 54.000 -0.013 0.000 0.839 133 D CB -0.126 40.673 40.800 -0.002 0.000 0.948 133 D HN 0.298 nan 8.370 nan 0.000 0.460 134 M N 0.436 120.021 119.600 -0.025 0.000 2.117 134 M HA -0.144 4.332 4.480 -0.007 0.000 0.262 134 M C 2.285 178.366 176.300 -0.365 0.000 1.065 134 M CA 1.409 56.657 55.300 -0.085 0.000 1.114 134 M CB -0.141 32.515 32.600 0.094 0.000 1.361 134 M HN -0.009 nan 8.290 nan 0.000 0.408 135 A N 0.363 122.933 122.820 -0.417 0.000 1.883 135 A HA -0.103 4.213 4.320 -0.007 0.000 0.217 135 A C 2.354 179.760 177.584 -0.297 0.000 1.186 135 A CA 2.056 53.775 52.037 -0.530 0.000 0.624 135 A CB -1.000 17.893 19.000 -0.179 0.000 0.822 135 A HN 0.505 nan 8.150 nan 0.000 0.444 136 A N -0.295 122.429 122.820 -0.160 0.000 1.898 136 A HA 0.214 4.530 4.320 -0.007 0.000 0.216 136 A C 2.498 180.029 177.584 -0.088 0.000 1.181 136 A CA 1.940 53.924 52.037 -0.088 0.000 0.620 136 A CB -1.011 17.988 19.000 -0.002 0.000 0.819 136 A HN 1.092 nan 8.150 nan 0.000 0.442 137 A N -0.138 122.608 122.820 -0.123 0.000 1.940 137 A HA -0.080 4.236 4.320 -0.007 0.000 0.219 137 A C 2.078 179.320 177.584 -0.571 0.000 1.176 137 A CA 1.479 53.390 52.037 -0.209 0.000 0.631 137 A CB -0.649 18.293 19.000 -0.097 0.000 0.814 137 A HN 0.484 nan 8.150 nan 0.000 0.446 138 L N -0.325 120.654 121.223 -0.406 0.000 2.261 138 L HA -0.162 4.174 4.340 -0.007 0.000 0.216 138 L C 1.935 178.604 176.870 -0.335 0.000 1.114 138 L CA 0.979 55.614 54.840 -0.342 0.000 0.777 138 L CB -0.365 41.547 42.059 -0.246 0.000 0.910 138 L HN 0.360 nan 8.230 nan 0.000 0.440 139 E N -1.190 118.787 120.200 -0.372 0.000 2.481 139 E HA -0.059 4.287 4.350 -0.007 0.000 0.195 139 E C 0.575 176.853 176.600 -0.538 0.000 1.047 139 E CA 0.634 56.782 56.400 -0.420 0.000 0.867 139 E CB 0.038 29.455 29.700 -0.471 0.000 0.858 139 E HN 0.625 nan 8.360 nan 0.000 0.513 140 H N -0.672 118.228 119.070 -0.283 0.000 2.512 140 H HA 0.170 4.722 4.556 -0.006 0.000 0.276 140 H C -0.105 175.205 175.328 -0.031 0.000 1.126 140 H CA -0.220 55.731 56.048 -0.162 0.000 1.060 140 H CB 0.328 30.002 29.762 -0.147 0.000 1.646 140 H HN -0.007 nan 8.280 nan 0.000 0.571 141 H N 0.000 119.088 119.070 0.030 0.000 2.539 141 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 141 H CA 0.000 56.057 56.048 0.015 0.000 1.023 141 H CB 0.000 29.762 29.762 0.001 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496