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 2fkb_1_A DATA FIRST_RESID 8 DATA SEQUENCE STEWVDIVNE ENEVIAQASR EQXRAQCLRH RATYIVVHDG XGKILVQRRT DATA SEQUENCE ETKDFLPGXL DATAGGVVQA DEQLLESARR EAEEELGIAG VPFAEHGQFY DATA SEQUENCE FEDKNCRVWG ALFSCVSHGP FALQEDEVSE VCWLTPEEIT ARCDEFTPDS DATA SEQUENCE LKALALWXKR N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.544 174.600 -0.093 0.000 1.055 8 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 8 S CB 0.000 63.206 63.200 0.010 0.000 0.593 9 T N 2.464 116.927 114.554 -0.152 0.000 2.916 9 T HA 0.325 4.675 4.350 -0.001 0.000 0.303 9 T C 0.220 174.606 174.700 -0.523 0.000 1.025 9 T CA 0.277 62.128 62.100 -0.416 0.000 1.142 9 T CB 0.522 68.984 68.868 -0.677 0.000 0.947 9 T HN 0.607 nan 8.240 nan 0.000 0.544 10 E N 2.516 122.434 120.200 -0.470 0.000 2.229 10 E HA 0.190 4.539 4.350 -0.001 0.000 0.283 10 E C -1.123 175.203 176.600 -0.458 0.000 1.030 10 E CA -0.691 55.511 56.400 -0.331 0.000 0.836 10 E CB 0.633 30.226 29.700 -0.179 0.000 1.068 10 E HN 0.572 nan 8.360 nan 0.000 0.401 11 W N 4.305 125.598 121.300 -0.012 0.000 2.520 11 W HA 0.406 5.066 4.660 -0.001 0.000 0.323 11 W C -0.501 176.015 176.519 -0.006 0.000 1.062 11 W CA -0.831 56.509 57.345 -0.008 0.000 1.215 11 W CB 1.668 31.126 29.460 -0.002 0.000 1.340 11 W HN 0.281 nan 8.180 nan 0.000 0.516 12 V N -0.256 119.796 119.914 0.230 0.000 2.735 12 V HA 0.487 4.606 4.120 -0.001 0.000 0.310 12 V C -0.478 175.704 176.094 0.147 0.000 1.061 12 V CA -1.095 61.286 62.300 0.135 0.000 0.913 12 V CB 1.739 33.586 31.823 0.040 0.000 1.005 12 V HN 0.399 nan 8.190 nan 0.000 0.428 13 D N 4.145 124.624 120.400 0.131 0.000 2.425 13 D HA 0.379 5.019 4.640 -0.001 0.000 0.247 13 D C -0.224 176.163 176.300 0.145 0.000 1.147 13 D CA 0.314 54.386 54.000 0.120 0.000 0.879 13 D CB 1.151 42.017 40.800 0.109 0.000 1.179 13 D HN 0.460 nan 8.370 nan 0.000 0.456 14 I N 2.966 123.613 120.570 0.128 0.000 2.404 14 I HA 0.243 4.413 4.170 -0.001 0.000 0.293 14 I C 0.352 176.542 176.117 0.121 0.000 0.992 14 I CA -0.938 60.448 61.300 0.143 0.000 1.149 14 I CB 1.332 39.405 38.000 0.122 0.000 1.315 14 I HN 0.056 nan 8.210 nan 0.000 0.446 15 V N 3.961 123.962 119.914 0.147 0.000 2.864 15 V HA 0.609 4.728 4.120 -0.001 0.000 0.314 15 V C -0.065 176.105 176.094 0.128 0.000 1.073 15 V CA -0.961 61.413 62.300 0.123 0.000 0.956 15 V CB 1.719 33.625 31.823 0.138 0.000 1.023 15 V HN 0.903 nan 8.190 nan 0.000 0.435 16 N N 0.871 119.621 118.700 0.083 0.000 2.366 16 N HA 0.148 4.888 4.740 -0.001 0.000 0.277 16 N C 0.819 176.394 175.510 0.109 0.000 1.275 16 N CA -0.127 52.968 53.050 0.075 0.000 0.964 16 N CB 0.916 39.424 38.487 0.036 0.000 1.167 16 N HN 0.904 nan 8.380 nan 0.000 0.568 17 E N -0.042 120.201 120.200 0.072 0.000 2.160 17 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 17 E C 0.527 177.206 176.600 0.132 0.000 0.991 17 E CA 1.331 57.775 56.400 0.072 0.000 0.810 17 E CB 0.017 29.720 29.700 0.005 0.000 0.742 17 E HN 0.573 nan 8.360 nan 0.000 0.466 18 E N 0.629 120.846 120.200 0.028 0.000 2.494 18 E HA -0.011 4.339 4.350 -0.001 0.000 0.193 18 E C 0.054 176.505 176.600 -0.249 0.000 1.074 18 E CA 0.076 56.432 56.400 -0.074 0.000 0.867 18 E CB -0.125 29.535 29.700 -0.068 0.000 0.924 18 E HN 0.208 nan 8.360 nan 0.000 0.502 19 N N 1.444 119.983 118.700 -0.268 0.000 2.740 19 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 19 N C -1.409 173.967 175.510 -0.224 0.000 1.062 19 N CA 0.637 53.419 53.050 -0.447 0.000 0.704 19 N CB -0.966 36.832 38.487 -1.147 0.000 0.968 19 N HN 0.327 nan 8.380 nan 0.000 0.547 20 E N -0.764 119.373 120.200 -0.105 0.000 2.179 20 E HA 0.402 4.752 4.350 -0.001 0.000 0.275 20 E C -0.181 176.411 176.600 -0.014 0.000 0.945 20 E CA -0.986 55.377 56.400 -0.061 0.000 0.792 20 E CB 1.602 31.273 29.700 -0.049 0.000 1.125 20 E HN 0.029 nan 8.360 nan 0.000 0.397 21 V N 4.889 124.800 119.914 -0.005 0.000 2.446 21 V HA 0.005 4.124 4.120 -0.001 0.000 0.276 21 V C 0.871 176.976 176.094 0.020 0.000 1.030 21 V CA 0.600 62.913 62.300 0.022 0.000 1.033 21 V CB -0.314 31.523 31.823 0.023 0.000 0.993 21 V HN 0.636 nan 8.190 nan 0.000 0.477 22 I N 2.106 122.695 120.570 0.033 0.000 4.327 22 I HA 0.793 4.963 4.170 -0.001 0.000 0.331 22 I C 0.575 176.710 176.117 0.031 0.000 1.348 22 I CA 0.084 61.400 61.300 0.026 0.000 1.152 22 I CB 0.474 38.490 38.000 0.027 0.000 1.151 22 I HN 0.504 nan 8.210 nan 0.000 0.410 23 A N 0.863 123.709 122.820 0.044 0.000 2.599 23 A HA 0.756 5.076 4.320 -0.001 0.000 0.290 23 A C -1.578 176.043 177.584 0.062 0.000 1.101 23 A CA -0.492 51.575 52.037 0.049 0.000 0.674 23 A CB 1.587 20.623 19.000 0.060 0.000 1.277 23 A HN 0.269 nan 8.150 nan 0.000 0.419 24 Q N 0.080 119.920 119.800 0.067 0.000 2.305 24 Q HA 0.691 5.030 4.340 -0.001 0.000 0.271 24 Q C -1.182 174.915 176.000 0.161 0.000 1.046 24 Q CA -0.539 55.324 55.803 0.100 0.000 0.798 24 Q CB 2.102 30.863 28.738 0.038 0.000 1.286 24 Q HN 1.644 nan 8.270 nan 0.000 0.435 25 A N 1.844 124.803 122.820 0.231 0.000 2.515 25 A HA 0.746 5.065 4.320 -0.001 0.000 0.296 25 A C -0.593 177.178 177.584 0.312 0.000 1.094 25 A CA -0.430 51.765 52.037 0.264 0.000 0.718 25 A CB 1.640 20.721 19.000 0.135 0.000 1.307 25 A HN 0.860 nan 8.150 nan 0.000 0.408 26 S N 0.182 115.983 115.700 0.169 0.000 2.584 26 S HA 0.217 4.686 4.470 -0.001 0.000 0.270 26 S C 1.067 175.574 174.600 -0.156 0.000 1.346 26 S CA 0.247 58.291 58.200 -0.260 0.000 1.018 26 S CB 0.774 63.712 63.200 -0.437 0.000 0.899 26 S HN 0.890 nan 8.310 nan 0.000 0.542 27 R N 1.110 121.472 120.500 -0.230 0.000 2.091 27 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 27 R C 2.214 178.435 176.300 -0.132 0.000 1.136 27 R CA 2.306 58.306 56.100 -0.167 0.000 0.959 27 R CB -0.945 29.249 30.300 -0.177 0.000 0.856 27 R HN 0.945 nan 8.270 nan 0.000 0.437 28 E N -0.281 119.836 120.200 -0.138 0.000 2.058 28 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 28 E C 0.312 176.879 176.600 -0.055 0.000 0.997 28 E CA 0.745 57.091 56.400 -0.090 0.000 0.801 28 E CB 0.038 29.681 29.700 -0.095 0.000 0.746 28 E HN 0.289 nan 8.360 nan 0.000 0.450 32 A N 1.404 124.226 122.820 0.003 0.000 1.933 32 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 32 A C 1.603 179.201 177.584 0.025 0.000 1.175 32 A CA 1.456 53.501 52.037 0.014 0.000 0.628 32 A CB -0.276 18.729 19.000 0.008 0.000 0.814 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 Q N -2.514 117.303 119.800 0.029 0.000 2.282 33 Q HA 0.207 4.547 4.340 -0.001 0.000 0.206 33 Q C -0.169 175.860 176.000 0.049 0.000 0.878 33 Q CA 0.008 55.834 55.803 0.038 0.000 0.944 33 Q CB 0.178 28.941 28.738 0.041 0.000 1.100 33 Q HN 0.597 nan 8.270 nan 0.000 0.509 34 C N 1.764 121.095 119.300 0.051 0.000 4.056 34 C HA -0.167 4.292 4.460 -0.001 0.000 0.302 34 C C 0.440 175.487 174.990 0.096 0.000 1.356 34 C CA -0.223 58.837 59.018 0.070 0.000 2.074 34 C CB -2.716 25.064 27.740 0.066 0.000 1.328 34 C HN 0.467 nan 8.230 nan 0.000 0.684 35 L N 0.731 122.019 121.223 0.107 0.000 2.417 35 L HA 0.353 4.692 4.340 -0.001 0.000 0.268 35 L C 1.049 178.059 176.870 0.234 0.000 1.158 35 L CA 0.002 54.924 54.840 0.137 0.000 0.819 35 L CB 0.368 42.495 42.059 0.112 0.000 1.112 35 L HN 0.439 nan 8.230 nan 0.000 0.458 36 R N 3.250 123.868 120.500 0.198 0.000 2.347 36 R HA 0.198 4.538 4.340 -0.001 0.000 0.304 36 R C -0.636 175.811 176.300 0.245 0.000 1.072 36 R CA -0.179 56.041 56.100 0.201 0.000 0.980 36 R CB 0.295 30.720 30.300 0.209 0.000 0.986 36 R HN 0.728 nan 8.270 nan 0.000 0.448 37 H N 2.163 121.321 119.070 0.146 0.000 2.959 37 H HA 0.480 5.035 4.556 -0.001 0.000 0.296 37 H C -0.971 174.458 175.328 0.169 0.000 1.421 37 H CA -1.149 54.977 56.048 0.130 0.000 1.206 37 H CB 1.096 30.901 29.762 0.071 0.000 1.891 37 H HN 0.486 nan 8.280 nan 0.000 0.573 38 R N 0.003 120.627 120.500 0.206 0.000 2.668 38 R HA 0.785 5.125 4.340 -0.001 0.000 0.279 38 R C -1.000 175.413 176.300 0.188 0.000 0.976 38 R CA -0.720 55.476 56.100 0.161 0.000 0.978 38 R CB 2.119 32.519 30.300 0.166 0.000 1.133 38 R HN 0.803 nan 8.270 nan 0.000 0.484 39 A N 0.516 123.421 122.820 0.143 0.000 2.587 39 A HA 0.572 4.891 4.320 -0.001 0.000 0.293 39 A C -0.753 176.900 177.584 0.115 0.000 1.087 39 A CA -0.795 51.296 52.037 0.089 0.000 0.692 39 A CB 1.739 20.732 19.000 -0.012 0.000 1.291 39 A HN 0.698 nan 8.150 nan 0.000 0.407 40 T N -1.466 113.104 114.554 0.027 0.000 2.929 40 T HA 0.734 5.083 4.350 -0.001 0.000 0.284 40 T C -1.065 173.586 174.700 -0.081 0.000 1.014 40 T CA -0.314 61.898 62.100 0.187 0.000 1.051 40 T CB 0.871 69.859 68.868 0.200 0.000 1.028 40 T HN 0.458 nan 8.240 nan 0.000 0.485 41 Y N 0.507 120.976 120.300 0.282 0.000 2.331 41 Y HA 0.579 5.128 4.550 -0.001 0.000 0.326 41 Y C -0.450 175.572 175.900 0.203 0.000 1.020 41 Y CA -1.199 57.033 58.100 0.220 0.000 1.136 41 Y CB 1.588 40.239 38.460 0.318 0.000 1.157 41 Y HN 0.613 nan 8.280 nan 0.000 0.444 42 I N 4.007 124.665 120.570 0.146 0.000 2.418 42 I HA 0.385 4.554 4.170 -0.001 0.000 0.287 42 I C -0.792 175.269 176.117 -0.093 0.000 1.008 42 I CA -1.046 60.258 61.300 0.006 0.000 1.104 42 I CB 1.660 39.551 38.000 -0.181 0.000 1.264 42 I HN 0.218 nan 8.210 nan 0.000 0.438 43 V N 7.274 127.075 119.914 -0.187 0.000 2.389 43 V HA 0.156 4.276 4.120 -0.001 0.000 0.264 43 V C 0.229 176.171 176.094 -0.253 0.000 1.049 43 V CA -0.480 61.596 62.300 -0.374 0.000 0.932 43 V CB 1.064 32.316 31.823 -0.952 0.000 1.011 43 V HN 0.411 nan 8.190 nan 0.000 0.475 44 V N 6.895 126.720 119.914 -0.148 0.000 2.348 44 V HA 0.400 4.520 4.120 -0.001 0.000 0.270 44 V C 0.026 176.217 176.094 0.161 0.000 1.037 44 V CA -0.446 61.842 62.300 -0.020 0.000 0.872 44 V CB 0.360 32.130 31.823 -0.090 0.000 1.002 44 V HN 1.120 nan 8.190 nan 0.000 0.464 45 H N 1.262 120.390 119.070 0.096 0.000 2.797 45 H HA 0.646 5.202 4.556 -0.001 0.000 0.372 45 H C 0.081 175.552 175.328 0.238 0.000 1.168 45 H CA -1.043 55.136 56.048 0.218 0.000 1.163 45 H CB 1.526 31.285 29.762 -0.005 0.000 1.778 45 H HN 0.460 nan 8.280 nan 0.000 0.551 46 D N 0.740 121.173 120.400 0.054 0.000 2.339 46 D HA 0.183 4.823 4.640 -0.001 0.000 0.217 46 D C 1.038 177.339 176.300 0.001 0.000 1.050 46 D CA 0.470 54.347 54.000 -0.204 0.000 0.856 46 D CB -0.214 40.096 40.800 -0.817 0.000 0.922 46 D HN 1.097 nan 8.370 nan 0.000 0.518 50 K N 0.613 121.106 120.400 0.154 0.000 2.267 50 K HA 0.718 5.038 4.320 -0.001 0.000 0.246 50 K C -0.965 175.889 176.600 0.424 0.000 0.954 50 K CA -0.913 55.520 56.287 0.244 0.000 0.824 50 K CB 2.271 34.896 32.500 0.207 0.000 1.167 50 K HN -0.068 nan 8.250 nan 0.000 0.431 51 I N 2.699 123.528 120.570 0.431 0.000 2.474 51 I HA 0.221 4.391 4.170 -0.001 0.000 0.294 51 I C -0.405 175.843 176.117 0.218 0.000 1.005 51 I CA -0.998 60.485 61.300 0.306 0.000 1.113 51 I CB 1.313 39.365 38.000 0.087 0.000 1.289 51 I HN 0.486 nan 8.210 nan 0.000 0.436 52 L N 7.539 128.698 121.223 -0.106 0.000 2.325 52 L HA 0.296 4.636 4.340 -0.001 0.000 0.284 52 L C -0.312 176.353 176.870 -0.343 0.000 1.089 52 L CA 0.239 54.687 54.840 -0.655 0.000 0.836 52 L CB 0.608 42.031 42.059 -1.059 0.000 1.184 52 L HN 0.318 nan 8.230 nan 0.000 0.444 53 V N 5.405 125.174 119.914 -0.243 0.000 2.539 53 V HA 0.451 4.570 4.120 -0.001 0.000 0.292 53 V C -0.260 175.724 176.094 -0.184 0.000 1.045 53 V CA -0.542 61.703 62.300 -0.093 0.000 0.945 53 V CB 1.756 33.632 31.823 0.090 0.000 0.993 53 V HN 0.769 nan 8.190 nan 0.000 0.464 54 Q N 3.341 123.049 119.800 -0.154 0.000 2.310 54 Q HA 0.485 4.824 4.340 -0.001 0.000 0.270 54 Q C -0.557 175.345 176.000 -0.164 0.000 1.025 54 Q CA -0.519 55.179 55.803 -0.176 0.000 0.772 54 Q CB 2.417 31.049 28.738 -0.177 0.000 1.253 54 Q HN 0.621 nan 8.270 nan 0.000 0.450 55 R N 2.294 122.697 120.500 -0.161 0.000 2.340 55 R HA 0.284 4.623 4.340 -0.001 0.000 0.300 55 R C -0.652 175.573 176.300 -0.125 0.000 1.069 55 R CA -0.329 55.675 56.100 -0.161 0.000 0.984 55 R CB 0.647 30.861 30.300 -0.144 0.000 1.003 55 R HN 0.545 nan 8.270 nan 0.000 0.459 56 R N 2.088 122.515 120.500 -0.122 0.000 2.438 56 R HA 0.085 4.424 4.340 -0.001 0.000 0.287 56 R C 0.328 176.580 176.300 -0.081 0.000 1.077 56 R CA -0.100 55.946 56.100 -0.090 0.000 1.034 56 R CB 0.866 31.115 30.300 -0.085 0.000 0.993 56 R HN 0.719 nan 8.270 nan 0.000 0.459 57 T N -0.693 113.822 114.554 -0.063 0.000 2.724 57 T HA -0.023 4.326 4.350 -0.001 0.000 0.324 57 T C 0.827 175.494 174.700 -0.055 0.000 1.071 57 T CA -0.422 61.645 62.100 -0.055 0.000 1.061 57 T CB 0.602 69.444 68.868 -0.044 0.000 0.990 57 T HN 0.576 nan 8.240 nan 0.000 0.543 58 E N 0.029 120.199 120.200 -0.049 0.000 2.465 58 E HA 0.018 4.368 4.350 -0.001 0.000 0.191 58 E C 1.650 178.227 176.600 -0.038 0.000 1.053 58 E CA 0.556 56.927 56.400 -0.048 0.000 0.869 58 E CB -0.096 29.576 29.700 -0.046 0.000 0.977 58 E HN 0.917 nan 8.360 nan 0.000 0.483 59 T N -1.884 112.650 114.554 -0.033 0.000 3.037 59 T HA 0.075 4.425 4.350 -0.001 0.000 0.252 59 T C 1.035 175.723 174.700 -0.019 0.000 1.073 59 T CA -0.353 61.731 62.100 -0.025 0.000 1.091 59 T CB 0.243 69.097 68.868 -0.024 0.000 0.935 59 T HN -0.199 nan 8.240 nan 0.000 0.488 60 K N 2.682 123.070 120.400 -0.020 0.000 2.550 60 K HA -0.016 4.303 4.320 -0.001 0.000 0.280 60 K C 0.416 177.023 176.600 0.011 0.000 0.987 60 K CA 0.297 56.583 56.287 -0.002 0.000 1.048 60 K CB 0.486 32.983 32.500 -0.004 0.000 0.879 60 K HN 0.340 nan 8.250 nan 0.000 0.491 61 D N 1.662 122.086 120.400 0.039 0.000 2.078 61 D HA -0.171 4.469 4.640 -0.001 0.000 0.193 61 D C 0.684 177.054 176.300 0.116 0.000 0.990 61 D CA 1.236 55.275 54.000 0.064 0.000 0.827 61 D CB -0.118 40.722 40.800 0.068 0.000 0.975 61 D HN 0.475 nan 8.370 nan 0.000 0.451 62 F N 1.590 121.538 119.950 -0.004 0.000 2.421 62 F HA 0.210 4.736 4.527 -0.001 0.000 0.358 62 F C 0.544 176.348 175.800 0.007 0.000 1.115 62 F CA -0.608 57.402 58.000 0.016 0.000 1.160 62 F CB 0.221 39.242 39.000 0.035 0.000 1.123 62 F HN -0.067 nan 8.300 nan 0.000 0.508 63 L N 6.418 127.319 121.223 -0.536 0.000 3.795 63 L HA -0.189 4.151 4.340 -0.001 0.000 0.489 63 L C -2.164 174.560 176.870 -0.243 0.000 1.259 63 L CA -0.615 53.933 54.840 -0.487 0.000 0.765 63 L CB -1.700 39.890 42.059 -0.783 0.000 1.519 63 L HN 0.454 nan 8.230 nan 0.000 0.842 64 P HA 0.216 nan 4.420 nan 0.000 0.266 64 P C 0.900 178.133 177.300 -0.110 0.000 1.195 64 P CA 1.531 64.572 63.100 -0.099 0.000 0.768 64 P CB 1.114 32.772 31.700 -0.069 0.000 0.838 68 D N 1.254 121.578 120.400 -0.127 0.000 2.193 68 D HA 0.500 5.139 4.640 -0.001 0.000 0.244 68 D C 0.463 176.868 176.300 0.176 0.000 1.064 68 D CA -0.159 53.878 54.000 0.062 0.000 0.845 68 D CB 2.451 43.259 40.800 0.014 0.000 1.148 68 D HN 0.662 nan 8.370 nan 0.000 0.464 69 A N 1.945 124.938 122.820 0.289 0.000 2.251 69 A HA 0.152 4.472 4.320 -0.001 0.000 0.209 69 A C 0.781 178.387 177.584 0.037 0.000 1.187 69 A CA 0.478 52.623 52.037 0.179 0.000 0.823 69 A CB -0.155 18.871 19.000 0.043 0.000 0.846 69 A HN 0.523 nan 8.150 nan 0.000 0.486 70 T N -3.817 110.767 114.554 0.051 0.000 2.903 70 T HA 0.737 5.086 4.350 -0.001 0.000 0.299 70 T C -0.172 174.511 174.700 -0.028 0.000 1.093 70 T CA -0.200 61.911 62.100 0.017 0.000 1.002 70 T CB 1.577 70.541 68.868 0.160 0.000 1.127 70 T HN 0.607 nan 8.240 nan 0.000 0.488 71 A N 0.756 123.532 122.820 -0.074 0.000 2.240 71 A HA 1.033 5.353 4.320 -0.001 0.000 0.292 71 A C 0.956 178.488 177.584 -0.087 0.000 1.121 71 A CA 0.089 52.072 52.037 -0.089 0.000 0.851 71 A CB -0.162 18.777 19.000 -0.103 0.000 1.167 71 A HN 2.411 nan 8.150 nan 0.000 0.503 72 G N -2.766 105.977 108.800 -0.096 0.000 2.353 72 G HA2 0.595 4.554 3.960 -0.001 0.000 0.615 72 G HA3 0.595 4.554 3.960 -0.001 0.000 0.615 72 G C -0.090 174.718 174.900 -0.153 0.000 1.280 72 G CA 0.023 45.048 45.100 -0.123 0.000 1.000 72 G HN 2.600 nan 8.290 nan 0.000 0.516 73 G N -2.465 106.237 108.800 -0.163 0.000 2.340 73 G HA2 0.626 4.585 3.960 -0.001 0.000 0.299 73 G HA3 0.626 4.585 3.960 -0.001 0.000 0.299 73 G C -0.805 174.053 174.900 -0.071 0.000 1.291 73 G CA 0.358 45.385 45.100 -0.122 0.000 0.841 73 G HN 1.688 nan 8.290 nan 0.000 0.500 74 V N 0.389 120.284 119.914 -0.031 0.000 2.655 74 V HA 0.259 4.378 4.120 -0.001 0.000 0.300 74 V C 0.832 176.952 176.094 0.044 0.000 1.044 74 V CA -0.272 62.046 62.300 0.031 0.000 1.095 74 V CB 1.288 33.085 31.823 -0.044 0.000 0.952 74 V HN 0.552 nan 8.190 nan 0.000 0.485 75 V N 6.286 126.257 119.914 0.095 0.000 2.470 75 V HA 0.121 4.240 4.120 -0.001 0.000 0.276 75 V C 0.502 176.647 176.094 0.085 0.000 1.040 75 V CA -0.125 62.228 62.300 0.088 0.000 1.008 75 V CB 0.596 32.487 31.823 0.113 0.000 0.990 75 V HN 0.930 nan 8.190 nan 0.000 0.477 76 Q N 2.762 122.603 119.800 0.068 0.000 2.317 76 Q HA 0.594 4.933 4.340 -0.001 0.000 0.229 76 Q C 0.453 176.510 176.000 0.095 0.000 0.984 76 Q CA -0.535 55.318 55.803 0.082 0.000 0.911 76 Q CB 0.880 29.661 28.738 0.072 0.000 1.217 76 Q HN 0.891 nan 8.270 nan 0.000 0.501 77 A N 2.036 124.931 122.820 0.126 0.000 2.580 77 A HA -0.086 4.233 4.320 -0.001 0.000 0.244 77 A C 0.150 177.773 177.584 0.064 0.000 1.045 77 A CA 0.405 52.504 52.037 0.102 0.000 0.761 77 A CB -0.208 18.863 19.000 0.117 0.000 0.962 77 A HN 0.905 nan 8.150 nan 0.000 0.512 78 D N 0.316 120.744 120.400 0.046 0.000 3.046 78 D HA -0.132 4.507 4.640 -0.001 0.000 0.210 78 D C 0.062 176.381 176.300 0.032 0.000 1.124 78 D CA 1.734 55.751 54.000 0.029 0.000 0.986 78 D CB -1.085 39.724 40.800 0.013 0.000 1.118 78 D HN 0.890 nan 8.370 nan 0.000 0.416 79 E N 0.696 120.922 120.200 0.043 0.000 2.338 79 E HA 0.171 4.521 4.350 -0.001 0.000 0.272 79 E C 0.775 177.401 176.600 0.043 0.000 1.029 79 E CA -0.108 56.315 56.400 0.038 0.000 0.872 79 E CB 0.934 30.660 29.700 0.042 0.000 1.015 79 E HN 0.144 nan 8.360 nan 0.000 0.417 80 Q N 1.941 121.763 119.800 0.036 0.000 2.382 80 Q HA 0.103 4.443 4.340 -0.001 0.000 0.229 80 Q C 1.341 177.384 176.000 0.072 0.000 1.006 80 Q CA -0.097 55.736 55.803 0.050 0.000 0.916 80 Q CB 1.013 29.775 28.738 0.040 0.000 1.235 80 Q HN 0.590 nan 8.270 nan 0.000 0.512 81 L N 0.613 121.909 121.223 0.121 0.000 2.044 81 L HA -0.205 4.135 4.340 -0.001 0.000 0.205 81 L C 2.267 179.229 176.870 0.152 0.000 1.075 81 L CA 0.653 55.615 54.840 0.204 0.000 0.747 81 L CB -0.391 41.858 42.059 0.317 0.000 0.903 81 L HN 0.548 nan 8.230 nan 0.000 0.435 82 L N 0.678 121.986 121.223 0.142 0.000 2.017 82 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 82 L C 2.592 179.366 176.870 -0.161 0.000 1.073 82 L CA 2.035 56.831 54.840 -0.072 0.000 0.745 82 L CB -0.609 41.488 42.059 0.064 0.000 0.894 82 L HN 0.430 nan 8.230 nan 0.000 0.432 83 E N -1.709 118.446 120.200 -0.076 0.000 2.110 83 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 83 E C 2.186 178.739 176.600 -0.078 0.000 0.988 83 E CA 1.378 57.727 56.400 -0.086 0.000 0.804 83 E CB -0.621 29.053 29.700 -0.043 0.000 0.745 83 E HN 0.456 nan 8.360 nan 0.000 0.458 84 S N 0.448 116.122 115.700 -0.044 0.000 2.356 84 S HA -0.124 4.345 4.470 -0.001 0.000 0.223 84 S C 2.155 176.725 174.600 -0.050 0.000 1.032 84 S CA 1.260 59.447 58.200 -0.023 0.000 1.005 84 S CB -0.484 62.731 63.200 0.025 0.000 0.867 84 S HN 0.507 nan 8.310 nan 0.000 0.449 85 A N 1.744 124.493 122.820 -0.118 0.000 1.883 85 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 85 A C 2.211 179.811 177.584 0.028 0.000 1.186 85 A CA 1.745 53.715 52.037 -0.112 0.000 0.624 85 A CB -0.714 17.961 19.000 -0.540 0.000 0.822 85 A HN 0.618 nan 8.150 nan 0.000 0.444 86 R N -1.145 119.270 120.500 -0.142 0.000 2.091 86 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 86 R C 2.565 178.811 176.300 -0.091 0.000 1.136 86 R CA 1.615 57.574 56.100 -0.235 0.000 0.959 86 R CB -0.324 29.758 30.300 -0.364 0.000 0.856 86 R HN 0.618 nan 8.270 nan 0.000 0.437 87 R N 0.893 121.353 120.500 -0.067 0.000 2.073 87 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 87 R C 1.803 178.096 176.300 -0.012 0.000 1.134 87 R CA 1.423 57.502 56.100 -0.036 0.000 0.952 87 R CB 0.024 30.308 30.300 -0.028 0.000 0.850 87 R HN 0.146 nan 8.270 nan 0.000 0.433 88 E N 0.533 120.730 120.200 -0.005 0.000 2.058 88 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 88 E C 1.941 178.552 176.600 0.019 0.000 0.997 88 E CA 1.414 57.813 56.400 -0.001 0.000 0.801 88 E CB -0.374 29.319 29.700 -0.012 0.000 0.746 88 E HN 0.473 nan 8.360 nan 0.000 0.450 89 A N 1.321 124.182 122.820 0.068 0.000 1.908 89 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 89 A C 2.147 179.779 177.584 0.080 0.000 1.181 89 A CA 1.972 54.075 52.037 0.109 0.000 0.627 89 A CB -0.555 18.626 19.000 0.302 0.000 0.818 89 A HN 0.322 nan 8.150 nan 0.000 0.445 90 E N -0.364 119.866 120.200 0.051 0.000 2.051 90 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 90 E C 1.982 178.598 176.600 0.026 0.000 0.991 90 E CA 1.319 57.740 56.400 0.034 0.000 0.799 90 E CB -0.138 29.565 29.700 0.005 0.000 0.748 90 E HN 0.742 nan 8.360 nan 0.000 0.449 91 E N 0.079 120.285 120.200 0.011 0.000 2.077 91 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 91 E C 2.012 178.613 176.600 0.001 0.000 0.989 91 E CA 1.407 57.808 56.400 0.002 0.000 0.800 91 E CB 0.029 29.724 29.700 -0.008 0.000 0.746 91 E HN 0.355 nan 8.360 nan 0.000 0.452 92 E N -0.219 119.979 120.200 -0.003 0.000 2.170 92 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 92 E C 1.633 178.224 176.600 -0.015 0.000 0.981 92 E CA 0.587 56.975 56.400 -0.021 0.000 0.830 92 E CB 0.377 30.050 29.700 -0.044 0.000 0.775 92 E HN 0.187 nan 8.360 nan 0.000 0.470 93 L N -1.535 119.703 121.223 0.025 0.000 3.039 93 L HA 0.335 4.674 4.340 -0.001 0.000 0.269 93 L C 1.069 178.046 176.870 0.178 0.000 1.169 93 L CA 0.158 55.048 54.840 0.083 0.000 0.986 93 L CB 0.970 43.059 42.059 0.051 0.000 1.377 93 L HN 0.231 nan 8.230 nan 0.000 0.575 94 G N 2.404 111.269 108.800 0.108 0.000 2.160 94 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.251 94 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.251 94 G C 0.257 175.215 174.900 0.098 0.000 1.008 94 G CA 0.638 45.791 45.100 0.089 0.000 0.724 94 G HN 0.488 nan 8.290 nan 0.000 0.514 95 I N -2.274 118.376 120.570 0.132 0.000 2.488 95 I HA 0.878 5.047 4.170 -0.001 0.000 0.299 95 I C 0.085 176.243 176.117 0.068 0.000 0.984 95 I CA -0.734 60.638 61.300 0.120 0.000 1.250 95 I CB 2.224 40.347 38.000 0.205 0.000 1.389 95 I HN 0.721 nan 8.210 nan 0.000 0.488 96 A N 3.674 126.511 122.820 0.029 0.000 2.488 96 A HA 0.674 4.994 4.320 -0.001 0.000 0.295 96 A C 0.300 177.860 177.584 -0.039 0.000 1.045 96 A CA -0.055 51.967 52.037 -0.025 0.000 0.703 96 A CB 1.068 20.053 19.000 -0.025 0.000 1.271 96 A HN 1.927 nan 8.150 nan 0.000 0.400 97 G N 0.440 109.185 108.800 -0.091 0.000 2.143 97 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.249 97 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.249 97 G C 0.192 175.066 174.900 -0.042 0.000 0.981 97 G CA 0.202 45.256 45.100 -0.076 0.000 0.665 97 G HN 1.634 nan 8.290 nan 0.000 0.528 98 V N 1.329 121.233 119.914 -0.017 0.000 2.498 98 V HA 0.413 4.532 4.120 -0.001 0.000 0.279 98 V C -1.301 174.864 176.094 0.117 0.000 1.048 98 V CA -1.540 60.809 62.300 0.082 0.000 0.967 98 V CB 1.259 33.203 31.823 0.202 0.000 0.988 98 V HN 0.127 nan 8.190 nan 0.000 0.473 99 P HA 0.094 nan 4.420 nan 0.000 0.262 99 P C -0.926 176.664 177.300 0.483 0.000 1.182 99 P CA 0.289 63.513 63.100 0.206 0.000 0.761 99 P CB 0.069 31.859 31.700 0.149 0.000 0.795 100 F N 1.844 121.850 119.950 0.095 0.000 2.458 100 F HA 0.577 5.103 4.527 -0.001 0.000 0.336 100 F C 0.594 176.513 175.800 0.197 0.000 1.114 100 F CA -1.697 56.400 58.000 0.162 0.000 0.987 100 F CB 1.081 40.160 39.000 0.130 0.000 1.130 100 F HN 0.212 nan 8.300 nan 0.000 0.458 101 A N 3.427 126.445 122.820 0.329 0.000 2.306 101 A HA 0.617 4.937 4.320 -0.001 0.000 0.314 101 A C -0.335 177.210 177.584 -0.066 0.000 1.164 101 A CA -0.600 51.506 52.037 0.116 0.000 0.822 101 A CB 0.373 19.436 19.000 0.106 0.000 1.130 101 A HN 0.759 nan 8.150 nan 0.000 0.496 102 E N 1.175 121.238 120.200 -0.228 0.000 2.175 102 E HA 0.378 4.728 4.350 -0.001 0.000 0.278 102 E C -0.959 175.318 176.600 -0.539 0.000 0.969 102 E CA -0.481 55.691 56.400 -0.379 0.000 0.796 102 E CB 0.946 30.537 29.700 -0.181 0.000 1.104 102 E HN 0.681 nan 8.360 nan 0.000 0.395 103 H N 2.238 121.248 119.070 -0.100 0.000 2.562 103 H HA 0.248 4.803 4.556 -0.001 0.000 0.249 103 H C 0.740 176.069 175.328 0.001 0.000 1.195 103 H CA 0.255 56.305 56.048 0.003 0.000 0.938 103 H CB 0.718 30.541 29.762 0.103 0.000 1.891 103 H HN 0.880 nan 8.280 nan 0.000 0.595 104 G N 1.272 110.081 108.800 0.015 0.000 2.593 104 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.237 104 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.237 104 G C -0.567 174.391 174.900 0.097 0.000 1.312 104 G CA -0.567 44.566 45.100 0.054 0.000 0.896 104 G HN 0.379 nan 8.290 nan 0.000 0.574 105 Q N -1.103 118.806 119.800 0.182 0.000 2.495 105 Q HA 0.754 5.094 4.340 -0.001 0.000 0.287 105 Q C -0.748 175.507 176.000 0.425 0.000 1.078 105 Q CA -0.608 55.346 55.803 0.253 0.000 0.793 105 Q CB 2.531 31.392 28.738 0.204 0.000 1.459 105 Q HN 1.125 nan 8.270 nan 0.000 0.422 106 F N -1.656 118.472 119.950 0.297 0.000 2.662 106 F HA 0.631 5.158 4.527 -0.001 0.000 0.312 106 F C -1.960 173.846 175.800 0.010 0.000 1.113 106 F CA -1.185 56.915 58.000 0.166 0.000 0.951 106 F CB 1.022 40.028 39.000 0.010 0.000 1.344 106 F HN 0.496 nan 8.300 nan 0.000 0.462 107 Y N 2.483 122.595 120.300 -0.313 0.000 2.377 107 Y HA 0.693 5.243 4.550 -0.001 0.000 0.339 107 Y C -1.881 173.924 175.900 -0.159 0.000 1.011 107 Y CA -2.046 55.590 58.100 -0.774 0.000 1.093 107 Y CB 1.619 39.269 38.460 -1.349 0.000 1.201 107 Y HN 0.742 nan 8.280 nan 0.000 0.455 108 F N 5.901 125.228 119.950 -1.038 0.000 2.556 108 F HA 0.555 5.082 4.527 -0.000 0.000 0.314 108 F C -1.512 173.778 175.800 -0.850 0.000 1.106 108 F CA -0.461 57.172 58.000 -0.611 0.000 0.911 108 F CB 1.531 40.411 39.000 -0.199 0.000 1.190 108 F HN 0.627 nan 8.300 nan 0.000 0.448 109 E N 3.651 123.082 120.200 -1.281 0.000 2.343 109 E HA 0.532 4.881 4.350 -0.001 0.000 0.278 109 E C -2.137 173.904 176.600 -0.932 0.000 0.910 109 E CA -0.919 54.939 56.400 -0.903 0.000 0.757 109 E CB 2.752 32.212 29.700 -0.400 0.000 1.218 109 E HN 0.547 nan 8.360 nan 0.000 0.435 110 D N 1.729 121.840 120.400 -0.481 0.000 2.904 110 D HA 0.246 4.885 4.640 -0.001 0.000 0.290 110 D C 0.255 176.532 176.300 -0.037 0.000 1.180 110 D CA -0.739 53.138 54.000 -0.206 0.000 1.065 110 D CB 0.237 41.030 40.800 -0.011 0.000 1.386 110 D HN 0.255 nan 8.370 nan 0.000 0.599 111 K N -0.624 119.796 120.400 0.033 0.000 2.283 111 K HA 0.124 4.443 4.320 -0.001 0.000 0.202 111 K C 1.009 177.662 176.600 0.088 0.000 1.048 111 K CA 1.033 57.349 56.287 0.049 0.000 0.948 111 K CB -0.224 32.307 32.500 0.052 0.000 0.742 111 K HN 0.275 nan 8.250 nan 0.000 0.458 112 N N -0.602 118.196 118.700 0.162 0.000 2.197 112 N HA 0.087 4.827 4.740 -0.001 0.000 0.201 112 N C -0.261 175.361 175.510 0.188 0.000 1.148 112 N CA 0.377 53.558 53.050 0.219 0.000 0.883 112 N CB 0.767 39.463 38.487 0.348 0.000 1.012 112 N HN 0.304 nan 8.380 nan 0.000 0.507 113 C N -0.777 118.599 119.300 0.126 0.000 3.311 113 C HA 0.655 5.114 4.460 -0.001 0.000 0.325 113 C C -1.324 173.644 174.990 -0.035 0.000 1.352 113 C CA -1.146 57.891 59.018 0.032 0.000 1.308 113 C CB 2.021 29.667 27.740 -0.157 0.000 1.619 113 C HN 0.077 nan 8.230 nan 0.000 0.469 114 R N 1.112 121.579 120.500 -0.054 0.000 2.502 114 R HA 0.799 5.139 4.340 -0.001 0.000 0.298 114 R C -1.776 174.326 176.300 -0.331 0.000 1.018 114 R CA -0.433 55.569 56.100 -0.164 0.000 0.899 114 R CB 2.123 32.447 30.300 0.040 0.000 1.181 114 R HN 0.845 nan 8.270 nan 0.000 0.444 115 V N 3.791 123.352 119.914 -0.588 0.000 2.777 115 V HA 0.439 4.559 4.120 -0.001 0.000 0.306 115 V C -1.661 174.146 176.094 -0.479 0.000 1.112 115 V CA -0.784 61.189 62.300 -0.544 0.000 0.917 115 V CB 1.849 33.393 31.823 -0.465 0.000 1.018 115 V HN 0.781 nan 8.190 nan 0.000 0.426 116 W N 4.906 126.129 121.300 -0.129 0.000 2.332 116 W HA 0.679 5.339 4.660 -0.001 0.000 0.306 116 W C 0.840 177.213 176.519 -0.244 0.000 1.149 116 W CA -0.126 57.173 57.345 -0.076 0.000 1.271 116 W CB 1.588 31.071 29.460 0.038 0.000 1.243 116 W HN 0.849 nan 8.180 nan 0.000 0.459 117 G N 2.015 110.582 108.800 -0.389 0.000 2.367 117 G HA2 0.656 4.616 3.960 -0.001 0.000 0.314 117 G HA3 0.656 4.616 3.960 -0.001 0.000 0.314 117 G C -1.230 173.550 174.900 -0.200 0.000 1.130 117 G CA -0.758 44.026 45.100 -0.527 0.000 0.864 117 G HN 0.622 nan 8.290 nan 0.000 0.486 118 A N 1.852 124.770 122.820 0.164 0.000 2.287 118 A HA 0.626 4.945 4.320 -0.001 0.000 0.317 118 A C -0.731 177.012 177.584 0.264 0.000 1.220 118 A CA -0.557 51.586 52.037 0.177 0.000 0.835 118 A CB 1.328 20.480 19.000 0.255 0.000 1.180 118 A HN 0.784 nan 8.150 nan 0.000 0.500 119 L N 3.130 124.428 121.223 0.124 0.000 2.289 119 L HA 0.812 5.152 4.340 -0.001 0.000 0.285 119 L C -1.234 175.559 176.870 -0.127 0.000 1.049 119 L CA -0.012 54.958 54.840 0.218 0.000 0.804 119 L CB 0.043 42.299 42.059 0.328 0.000 1.195 119 L HN 0.594 nan 8.230 nan 0.000 0.428 120 F N 2.018 122.117 119.950 0.248 0.000 2.620 120 F HA 0.778 5.305 4.527 -0.001 0.000 0.320 120 F C 0.064 175.915 175.800 0.086 0.000 1.069 120 F CA -0.491 57.594 58.000 0.142 0.000 0.953 120 F CB 2.307 41.302 39.000 -0.007 0.000 1.322 120 F HN 0.508 nan 8.300 nan 0.000 0.479 121 S N -0.126 115.729 115.700 0.260 0.000 2.588 121 S HA 0.874 5.343 4.470 -0.001 0.000 0.275 121 S C -1.113 173.497 174.600 0.017 0.000 1.130 121 S CA -0.866 57.383 58.200 0.082 0.000 0.855 121 S CB 1.468 64.805 63.200 0.229 0.000 1.116 121 S HN 1.221 nan 8.310 nan 0.000 0.472 122 C N -0.274 119.009 119.300 -0.028 0.000 3.239 122 C HA 0.876 5.335 4.460 -0.001 0.000 0.317 122 C C -0.947 173.972 174.990 -0.118 0.000 1.310 122 C CA -0.749 58.273 59.018 0.007 0.000 1.371 122 C CB 0.596 28.334 27.740 -0.003 0.000 1.714 122 C HN 0.817 nan 8.230 nan 0.000 0.473 123 V N 2.563 122.381 119.914 -0.160 0.000 2.350 123 V HA 0.708 4.827 4.120 -0.001 0.000 0.276 123 V C 0.214 176.203 176.094 -0.174 0.000 1.028 123 V CA 0.497 62.602 62.300 -0.324 0.000 0.860 123 V CB 1.129 32.763 31.823 -0.315 0.000 0.990 123 V HN 1.083 nan 8.190 nan 0.000 0.453 124 S N 2.701 118.352 115.700 -0.082 0.000 2.548 124 S HA 0.519 4.988 4.470 -0.001 0.000 0.276 124 S C -0.086 174.568 174.600 0.090 0.000 1.129 124 S CA -0.595 57.593 58.200 -0.021 0.000 0.931 124 S CB 1.072 64.415 63.200 0.239 0.000 1.068 124 S HN 0.851 nan 8.310 nan 0.000 0.480 125 H N 2.515 121.652 119.070 0.110 0.000 2.549 125 H HA 0.460 5.016 4.556 0.001 0.000 0.279 125 H C 1.304 176.598 175.328 -0.057 0.000 1.018 125 H CA 0.197 56.301 56.048 0.093 0.000 1.175 125 H CB 0.510 30.245 29.762 -0.045 0.000 1.485 125 H HN 1.008 nan 8.280 nan 0.000 0.543 126 G N 1.739 110.289 108.800 -0.416 0.000 2.615 126 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 126 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 126 G C -2.121 172.531 174.900 -0.413 0.000 1.339 126 G CA -0.738 43.715 45.100 -1.078 0.000 0.884 126 G HN 0.262 nan 8.290 nan 0.000 0.559 127 P HA 0.609 nan 4.420 nan 0.000 0.274 127 P C -0.765 176.229 177.300 -0.510 0.000 1.237 127 P CA -0.102 62.764 63.100 -0.390 0.000 0.793 127 P CB 0.293 31.913 31.700 -0.134 0.000 0.977 128 F N -0.049 119.929 119.950 0.045 0.000 2.443 128 F HA 0.565 5.092 4.527 -0.001 0.000 0.335 128 F C 0.598 176.400 175.800 0.003 0.000 1.104 128 F CA -0.976 57.033 58.000 0.014 0.000 1.013 128 F CB 1.633 40.621 39.000 -0.019 0.000 1.136 128 F HN 0.262 nan 8.300 nan 0.000 0.470 129 A N 4.762 127.692 122.820 0.185 0.000 2.267 129 A HA 0.781 5.100 4.320 -0.001 0.000 0.315 129 A C -0.894 176.739 177.584 0.081 0.000 1.297 129 A CA -0.493 51.604 52.037 0.101 0.000 0.865 129 A CB 0.245 19.282 19.000 0.061 0.000 1.165 129 A HN 0.780 nan 8.150 nan 0.000 0.513 130 L N 1.185 122.439 121.223 0.052 0.000 2.358 130 L HA 0.480 4.820 4.340 -0.001 0.000 0.268 130 L C 0.395 177.264 176.870 -0.001 0.000 1.032 130 L CA -0.486 54.361 54.840 0.012 0.000 0.805 130 L CB 1.266 43.319 42.059 -0.010 0.000 1.253 130 L HN 0.676 nan 8.230 nan 0.000 0.452 131 Q N 0.722 120.511 119.800 -0.017 0.000 2.400 131 Q HA 0.109 4.449 4.340 -0.001 0.000 0.255 131 Q C 0.346 176.330 176.000 -0.026 0.000 1.008 131 Q CA -0.218 55.574 55.803 -0.019 0.000 0.841 131 Q CB 1.399 30.124 28.738 -0.021 0.000 1.220 131 Q HN 0.648 nan 8.270 nan 0.000 0.474 132 E N 2.138 122.325 120.200 -0.022 0.000 2.338 132 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 132 E C 0.430 177.013 176.600 -0.029 0.000 1.007 132 E CA 1.244 57.628 56.400 -0.026 0.000 0.849 132 E CB 0.186 29.875 29.700 -0.020 0.000 0.774 132 E HN 0.607 nan 8.360 nan 0.000 0.506 133 D N 1.220 121.604 120.400 -0.026 0.000 2.269 133 D HA -0.162 4.478 4.640 -0.001 0.000 0.208 133 D C 1.437 177.719 176.300 -0.031 0.000 0.963 133 D CA 0.855 54.839 54.000 -0.027 0.000 0.864 133 D CB -0.068 40.717 40.800 -0.024 0.000 0.936 133 D HN 0.438 nan 8.370 nan 0.000 0.505 134 E N -0.198 119.982 120.200 -0.034 0.000 2.207 134 E HA 0.155 4.505 4.350 -0.001 0.000 0.197 134 E C 0.105 176.676 176.600 -0.049 0.000 0.914 134 E CA 0.114 56.491 56.400 -0.038 0.000 0.914 134 E CB 1.343 31.020 29.700 -0.037 0.000 0.893 134 E HN -0.003 nan 8.360 nan 0.000 0.479 135 V N 2.189 122.070 119.914 -0.055 0.000 2.448 135 V HA 0.074 4.194 4.120 -0.001 0.000 0.295 135 V C 0.660 176.715 176.094 -0.065 0.000 1.025 135 V CA -0.113 62.144 62.300 -0.072 0.000 0.859 135 V CB 1.664 33.434 31.823 -0.089 0.000 0.988 135 V HN 0.246 nan 8.190 nan 0.000 0.431 136 S N 2.441 118.098 115.700 -0.071 0.000 2.524 136 S HA 0.322 4.792 4.470 -0.001 0.000 0.215 136 S C 0.249 174.811 174.600 -0.063 0.000 0.986 136 S CA -0.026 58.138 58.200 -0.060 0.000 0.911 136 S CB 0.304 63.468 63.200 -0.058 0.000 0.805 136 S HN 0.794 nan 8.310 nan 0.000 0.501 137 E N 0.152 120.303 120.200 -0.081 0.000 2.400 137 E HA 0.454 4.803 4.350 -0.001 0.000 0.285 137 E C -1.757 174.771 176.600 -0.120 0.000 1.005 137 E CA -0.771 55.578 56.400 -0.084 0.000 0.816 137 E CB 2.214 31.867 29.700 -0.078 0.000 1.220 137 E HN 0.245 nan 8.360 nan 0.000 0.426 138 V N -0.057 119.780 119.914 -0.129 0.000 2.962 138 V HA 0.949 5.068 4.120 -0.001 0.000 0.313 138 V C -0.291 175.696 176.094 -0.178 0.000 1.099 138 V CA -0.695 61.483 62.300 -0.203 0.000 0.971 138 V CB 0.989 32.624 31.823 -0.313 0.000 1.028 138 V HN 1.010 nan 8.190 nan 0.000 0.430 139 C N 0.544 119.709 119.300 -0.224 0.000 3.307 139 C HA 0.754 5.214 4.460 -0.001 0.000 0.333 139 C C -1.396 173.489 174.990 -0.175 0.000 1.291 139 C CA -0.852 58.076 59.018 -0.150 0.000 1.273 139 C CB 0.701 28.433 27.740 -0.012 0.000 1.580 139 C HN 1.080 nan 8.230 nan 0.000 0.481 140 W N 2.075 123.408 121.300 0.055 0.000 2.345 140 W HA 0.673 5.333 4.660 0.000 0.000 0.308 140 W C -0.188 176.369 176.519 0.064 0.000 1.273 140 W CA -0.495 56.889 57.345 0.065 0.000 1.243 140 W CB 0.844 30.355 29.460 0.086 0.000 1.260 140 W HN 0.559 nan 8.180 nan 0.000 0.509 141 L N 3.602 125.007 121.223 0.303 0.000 2.381 141 L HA 0.464 4.804 4.340 -0.001 0.000 0.268 141 L C 0.638 177.619 176.870 0.184 0.000 0.997 141 L CA -1.113 53.849 54.840 0.204 0.000 0.818 141 L CB 2.129 44.289 42.059 0.168 0.000 1.310 141 L HN 0.369 nan 8.230 nan 0.000 0.416 142 T N -1.363 113.271 114.554 0.134 0.000 2.900 142 T HA 0.155 4.504 4.350 -0.001 0.000 0.307 142 T C -1.951 172.787 174.700 0.063 0.000 1.065 142 T CA -1.310 60.852 62.100 0.103 0.000 1.105 142 T CB 0.938 69.850 68.868 0.073 0.000 0.979 142 T HN 0.343 nan 8.240 nan 0.000 0.544 143 P HA -0.137 nan 4.420 nan 0.000 0.216 143 P C 1.481 178.765 177.300 -0.027 0.000 1.150 143 P CA 1.223 64.324 63.100 0.002 0.000 0.843 143 P CB 0.048 31.769 31.700 0.036 0.000 0.787 144 E N -0.139 120.060 120.200 -0.001 0.000 2.077 144 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 144 E C 1.954 178.553 176.600 -0.002 0.000 0.989 144 E CA 1.088 57.485 56.400 -0.005 0.000 0.800 144 E CB -0.467 29.237 29.700 0.008 0.000 0.746 144 E HN 0.471 nan 8.360 nan 0.000 0.452 145 E N 0.586 120.797 120.200 0.019 0.000 2.106 145 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 145 E C 2.171 178.789 176.600 0.030 0.000 0.984 145 E CA 0.626 57.050 56.400 0.040 0.000 0.806 145 E CB -0.035 29.707 29.700 0.070 0.000 0.750 145 E HN 0.264 nan 8.360 nan 0.000 0.458 146 I N 1.057 121.601 120.570 -0.042 0.000 2.163 146 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 146 I C 2.859 178.834 176.117 -0.237 0.000 1.081 146 I CA 1.599 62.763 61.300 -0.227 0.000 1.353 146 I CB -0.586 37.135 38.000 -0.464 0.000 1.054 146 I HN 0.227 nan 8.210 nan 0.000 0.407 147 T N -0.441 114.009 114.554 -0.173 0.000 2.803 147 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 147 T C 1.909 176.587 174.700 -0.037 0.000 1.052 147 T CA 1.048 63.081 62.100 -0.111 0.000 1.136 147 T CB -0.546 68.272 68.868 -0.085 0.000 0.864 147 T HN 0.348 nan 8.240 nan 0.000 0.467 148 A N 1.651 124.464 122.820 -0.011 0.000 2.125 148 A HA 0.072 4.391 4.320 -0.001 0.000 0.219 148 A C 2.232 179.846 177.584 0.051 0.000 1.156 148 A CA 0.882 52.931 52.037 0.020 0.000 0.671 148 A CB -0.403 18.612 19.000 0.025 0.000 0.794 148 A HN 0.597 nan 8.150 nan 0.000 0.459 149 R N -1.037 119.516 120.500 0.088 0.000 2.629 149 R HA 0.110 4.449 4.340 -0.001 0.000 0.386 149 R C 1.319 177.774 176.300 0.258 0.000 1.071 149 R CA 0.433 56.636 56.100 0.172 0.000 1.104 149 R CB -0.242 30.212 30.300 0.258 0.000 1.370 149 R HN 0.713 nan 8.270 nan 0.000 0.574 150 C N -0.032 119.347 119.300 0.132 0.000 2.437 150 C HA -0.049 4.410 4.460 -0.001 0.000 0.283 150 C C 1.980 177.084 174.990 0.192 0.000 1.424 150 C CA 0.598 59.696 59.018 0.133 0.000 1.782 150 C CB -0.513 27.219 27.740 -0.014 0.000 1.833 150 C HN 0.473 nan 8.230 nan 0.000 0.532 151 D N 1.321 121.799 120.400 0.130 0.000 2.310 151 D HA -0.158 4.482 4.640 -0.001 0.000 0.212 151 D C 1.596 177.941 176.300 0.075 0.000 0.965 151 D CA 1.151 55.203 54.000 0.087 0.000 0.879 151 D CB -0.796 40.033 40.800 0.047 0.000 0.921 151 D HN 0.720 nan 8.370 nan 0.000 0.510 152 E N -1.176 119.088 120.200 0.108 0.000 2.442 152 E HA 0.082 4.432 4.350 -0.001 0.000 0.195 152 E C -0.201 176.283 176.600 -0.192 0.000 1.030 152 E CA -0.090 56.274 56.400 -0.061 0.000 0.869 152 E CB 0.098 29.715 29.700 -0.138 0.000 0.857 152 E HN 0.234 nan 8.360 nan 0.000 0.505 153 F N 1.445 121.371 119.950 -0.041 0.000 2.397 153 F HA 0.116 4.642 4.527 -0.001 0.000 0.331 153 F C 0.957 176.723 175.800 -0.055 0.000 1.090 153 F CA -1.111 56.861 58.000 -0.047 0.000 1.065 153 F CB 1.058 40.033 39.000 -0.040 0.000 1.184 153 F HN -0.244 nan 8.300 nan 0.000 0.499 154 T N 0.862 115.466 114.554 0.083 0.000 2.902 154 T HA 0.080 4.429 4.350 -0.001 0.000 0.301 154 T C -2.088 172.638 174.700 0.043 0.000 1.012 154 T CA -1.191 60.926 62.100 0.027 0.000 1.151 154 T CB 0.866 69.763 68.868 0.048 0.000 0.946 154 T HN 0.322 nan 8.240 nan 0.000 0.542 155 P HA -0.108 nan 4.420 nan 0.000 0.218 155 P C 1.476 178.561 177.300 -0.357 0.000 1.149 155 P CA 1.011 64.087 63.100 -0.039 0.000 0.817 155 P CB 0.073 31.885 31.700 0.187 0.000 0.785 156 D N -0.232 119.747 120.400 -0.702 0.000 2.117 156 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 156 D C 1.805 177.917 176.300 -0.313 0.000 0.982 156 D CA 2.064 55.538 54.000 -0.876 0.000 0.828 156 D CB -1.153 39.146 40.800 -0.836 0.000 0.967 156 D HN 0.232 nan 8.370 nan 0.000 0.464 157 S N 0.144 115.841 115.700 -0.004 0.000 2.383 157 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 157 S C 2.152 176.717 174.600 -0.058 0.000 1.026 157 S CA 0.629 58.889 58.200 0.101 0.000 0.981 157 S CB -0.776 62.547 63.200 0.204 0.000 0.818 157 S HN 0.207 nan 8.310 nan 0.000 0.472 158 L N 1.819 122.992 121.223 -0.083 0.000 2.046 158 L HA 0.082 4.422 4.340 -0.001 0.000 0.208 158 L C 2.611 179.352 176.870 -0.216 0.000 1.077 158 L CA 1.936 56.694 54.840 -0.137 0.000 0.747 158 L CB -0.702 41.304 42.059 -0.089 0.000 0.896 158 L HN 0.358 nan 8.230 nan 0.000 0.432 159 K N -0.912 119.307 120.400 -0.302 0.000 2.026 159 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 159 K C 2.026 178.224 176.600 -0.670 0.000 1.048 159 K CA 1.364 57.391 56.287 -0.434 0.000 0.929 159 K CB -0.250 31.983 32.500 -0.445 0.000 0.713 159 K HN 0.408 nan 8.250 nan 0.000 0.439 160 A N 1.291 123.613 122.820 -0.830 0.000 1.883 160 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 160 A C 2.083 179.514 177.584 -0.256 0.000 1.186 160 A CA 1.631 53.247 52.037 -0.703 0.000 0.624 160 A CB -0.767 18.043 19.000 -0.318 0.000 0.822 160 A HN 0.408 nan 8.150 nan 0.000 0.444 161 L N -0.275 120.852 121.223 -0.159 0.000 2.046 161 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 161 L C 2.676 179.547 176.870 0.001 0.000 1.077 161 L CA 2.288 57.108 54.840 -0.033 0.000 0.747 161 L CB -0.761 41.251 42.059 -0.079 0.000 0.896 161 L HN 0.355 nan 8.230 nan 0.000 0.432 162 A N -0.495 122.257 122.820 -0.113 0.000 1.902 162 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 162 A C 2.262 179.780 177.584 -0.110 0.000 1.181 162 A CA 2.036 54.007 52.037 -0.109 0.000 0.623 162 A CB -0.947 17.971 19.000 -0.137 0.000 0.818 162 A HN 0.512 nan 8.150 nan 0.000 0.443 163 L N -2.426 118.706 121.223 -0.151 0.000 2.046 163 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 163 L C 1.786 178.605 176.870 -0.086 0.000 1.077 163 L CA 0.587 55.351 54.840 -0.126 0.000 0.747 163 L CB -0.487 41.470 42.059 -0.170 0.000 0.896 163 L HN 0.703 nan 8.230 nan 0.000 0.432 167 R N 1.991 122.283 120.500 -0.346 0.000 2.084 167 R HA 0.219 4.558 4.340 -0.001 0.000 0.209 167 R C 0.165 176.156 176.300 -0.514 0.000 1.173 167 R CA 0.526 56.423 56.100 -0.338 0.000 1.053 167 R CB -0.700 29.447 30.300 -0.256 0.000 0.948 167 R HN 0.468 nan 8.270 nan 0.000 0.460 168 N N 0.000 118.107 118.700 -0.989 0.000 1.763 168 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 168 N CA 0.000 52.232 53.050 -1.363 0.000 0.885 168 N CB 0.000 37.516 38.487 -1.619 0.000 1.341 168 N HN 0.000 nan 8.380 nan 0.000 0.667