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 1l8i_1_K DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.705 174.700 0.009 0.000 1.109 12 T CA 0.000 62.104 62.100 0.007 0.000 1.349 12 T CB 0.000 68.873 68.868 0.008 0.000 0.612 13 N N 0.362 119.068 118.700 0.011 0.000 2.454 13 N HA 0.391 5.134 4.740 0.006 0.000 0.254 13 N C 0.317 175.838 175.510 0.018 0.000 1.228 13 N CA -0.507 52.552 53.050 0.015 0.000 0.900 13 N CB 0.320 38.817 38.487 0.017 0.000 1.089 13 N HN 0.374 nan 8.380 nan 0.000 0.449 14 L N 1.665 122.900 121.223 0.021 0.000 2.468 14 L HA 0.129 4.472 4.340 0.006 0.000 0.253 14 L C 0.301 177.193 176.870 0.036 0.000 1.237 14 L CA -0.369 54.483 54.840 0.021 0.000 0.823 14 L CB 0.087 42.156 42.059 0.017 0.000 1.124 14 L HN 0.303 nan 8.230 nan 0.000 0.504 15 L N 0.387 121.628 121.223 0.031 0.000 2.334 15 L HA 0.291 4.635 4.340 0.006 0.000 0.275 15 L C -0.202 176.710 176.870 0.070 0.000 1.036 15 L CA -0.299 54.571 54.840 0.051 0.000 0.807 15 L CB 1.072 43.147 42.059 0.027 0.000 1.231 15 L HN 0.460 nan 8.230 nan 0.000 0.438 16 Y N 1.815 122.113 120.300 -0.004 0.000 2.497 16 Y HA 0.223 4.777 4.550 0.007 0.000 0.334 16 Y C 0.304 176.202 175.900 -0.004 0.000 1.199 16 Y CA 0.775 58.873 58.100 -0.004 0.000 1.425 16 Y CB 0.838 39.296 38.460 -0.003 0.000 1.291 16 Y HN 0.654 nan 8.280 nan 0.000 0.562 17 T N 6.188 120.149 114.554 -0.990 0.000 3.291 17 T HA 0.252 4.606 4.350 0.006 0.000 0.344 17 T C 0.056 174.290 174.700 -0.776 0.000 1.293 17 T CA -0.821 60.813 62.100 -0.777 0.000 1.108 17 T CB 0.888 69.564 68.868 -0.321 0.000 1.231 17 T HN 0.846 nan 8.240 nan 0.000 0.474 18 R N 2.261 122.416 120.500 -0.576 0.000 2.377 18 R HA 0.020 4.364 4.340 0.006 0.000 0.207 18 R C 0.911 177.116 176.300 -0.158 0.000 1.075 18 R CA 0.124 56.063 56.100 -0.268 0.000 1.035 18 R CB -0.107 30.124 30.300 -0.115 0.000 0.857 18 R HN 0.400 nan 8.270 nan 0.000 0.475 19 N N 2.782 121.376 118.700 -0.177 0.000 2.416 19 N HA -0.076 4.668 4.740 0.006 0.000 0.265 19 N C -0.706 174.755 175.510 -0.082 0.000 1.195 19 N CA 0.172 53.158 53.050 -0.106 0.000 0.943 19 N CB 0.693 39.118 38.487 -0.103 0.000 1.115 19 N HN 0.128 nan 8.380 nan 0.000 0.481 20 D N 3.228 123.598 120.400 -0.049 0.000 2.845 20 D HA 0.049 4.693 4.640 0.006 0.000 0.235 20 D C -0.402 175.885 176.300 -0.022 0.000 1.158 20 D CA -0.317 53.667 54.000 -0.027 0.000 0.990 20 D CB -0.209 40.584 40.800 -0.012 0.000 1.094 20 D HN -0.038 nan 8.370 nan 0.000 0.486 21 V N 1.529 121.427 119.914 -0.027 0.000 2.394 21 V HA 0.204 4.328 4.120 0.006 0.000 0.282 21 V C 0.592 176.678 176.094 -0.014 0.000 1.031 21 V CA -1.047 61.240 62.300 -0.021 0.000 0.881 21 V CB 1.349 33.156 31.823 -0.026 0.000 0.982 21 V HN 0.565 nan 8.190 nan 0.000 0.451 22 S N 2.294 117.988 115.700 -0.008 0.000 2.931 22 S HA -0.102 4.371 4.470 0.006 0.000 0.342 22 S C 0.769 175.367 174.600 -0.003 0.000 1.220 22 S CA 0.031 58.229 58.200 -0.003 0.000 1.045 22 S CB -0.159 63.039 63.200 -0.003 0.000 0.758 22 S HN 0.804 nan 8.310 nan 0.000 0.508 23 D N 2.921 123.323 120.400 0.003 0.000 2.254 23 D HA -0.172 4.472 4.640 0.006 0.000 0.201 23 D C 1.923 178.223 176.300 0.001 0.000 0.998 23 D CA 1.719 55.722 54.000 0.004 0.000 0.885 23 D CB -0.254 40.553 40.800 0.012 0.000 0.915 23 D HN 0.637 nan 8.370 nan 0.000 0.460 24 S N 0.046 115.746 115.700 0.000 0.000 2.344 24 S HA -0.258 4.216 4.470 0.006 0.000 0.217 24 S C 1.961 176.558 174.600 -0.005 0.000 1.033 24 S CA 1.502 59.701 58.200 -0.002 0.000 1.017 24 S CB -0.273 62.926 63.200 -0.002 0.000 0.941 24 S HN 0.117 nan 8.310 nan 0.000 0.430 25 E N 1.048 121.244 120.200 -0.007 0.000 2.097 25 E HA -0.146 4.208 4.350 0.006 0.000 0.196 25 E C 2.062 178.654 176.600 -0.013 0.000 1.000 25 E CA 1.589 57.983 56.400 -0.011 0.000 0.804 25 E CB -0.205 29.488 29.700 -0.012 0.000 0.740 25 E HN 0.577 nan 8.360 nan 0.000 0.454 26 K N 0.163 120.555 120.400 -0.013 0.000 1.978 26 K HA -0.175 4.148 4.320 0.006 0.000 0.214 26 K C 2.257 178.849 176.600 -0.014 0.000 1.049 26 K CA 1.804 58.081 56.287 -0.016 0.000 0.939 26 K CB -0.245 32.245 32.500 -0.016 0.000 0.721 26 K HN 0.021 nan 8.250 nan 0.000 0.441 27 K N 0.477 120.871 120.400 -0.009 0.000 2.089 27 K HA -0.210 4.114 4.320 0.006 0.000 0.210 27 K C 2.234 178.829 176.600 -0.009 0.000 1.048 27 K CA 1.506 57.788 56.287 -0.007 0.000 0.926 27 K CB -0.247 32.252 32.500 -0.003 0.000 0.714 27 K HN 0.215 nan 8.250 nan 0.000 0.448 28 A N 0.780 123.594 122.820 -0.010 0.000 1.858 28 A HA -0.162 4.161 4.320 0.006 0.000 0.216 28 A C 2.285 179.860 177.584 -0.014 0.000 1.190 28 A CA 2.102 54.133 52.037 -0.010 0.000 0.617 28 A CB -0.954 18.040 19.000 -0.010 0.000 0.827 28 A HN 0.261 nan 8.150 nan 0.000 0.443 29 T N -0.270 114.273 114.554 -0.017 0.000 2.737 29 T HA -0.109 4.245 4.350 0.006 0.000 0.265 29 T C 1.871 176.556 174.700 -0.025 0.000 1.038 29 T CA 1.530 63.616 62.100 -0.023 0.000 1.144 29 T CB -0.489 68.364 68.868 -0.026 0.000 0.866 29 T HN 0.125 nan 8.240 nan 0.000 0.434 30 V N 1.746 121.647 119.914 -0.022 0.000 2.453 30 V HA -0.166 3.958 4.120 0.006 0.000 0.252 30 V C 2.651 178.733 176.094 -0.019 0.000 1.068 30 V CA 1.642 63.929 62.300 -0.022 0.000 1.070 30 V CB -0.499 31.313 31.823 -0.017 0.000 0.664 30 V HN 0.457 nan 8.190 nan 0.000 0.461 31 E N -0.136 120.055 120.200 -0.015 0.000 2.076 31 E HA -0.139 4.214 4.350 0.006 0.000 0.190 31 E C 2.126 178.718 176.600 -0.013 0.000 0.979 31 E CA 0.880 57.273 56.400 -0.011 0.000 0.807 31 E CB -0.113 29.583 29.700 -0.007 0.000 0.761 31 E HN 0.470 nan 8.360 nan 0.000 0.454 32 L N 1.115 122.328 121.223 -0.017 0.000 2.046 32 L HA -0.136 4.207 4.340 0.006 0.000 0.208 32 L C 2.287 179.140 176.870 -0.029 0.000 1.077 32 L CA 1.454 56.282 54.840 -0.019 0.000 0.747 32 L CB -0.705 41.341 42.059 -0.022 0.000 0.896 32 L HN 0.112 nan 8.230 nan 0.000 0.432 33 L N -0.644 120.555 121.223 -0.040 0.000 1.988 33 L HA -0.204 4.139 4.340 0.006 0.000 0.207 33 L C 2.413 179.252 176.870 -0.052 0.000 1.071 33 L CA 1.409 56.213 54.840 -0.060 0.000 0.744 33 L CB -0.909 41.112 42.059 -0.062 0.000 0.893 33 L HN 0.326 nan 8.230 nan 0.000 0.433 34 N N 0.160 118.839 118.700 -0.034 0.000 2.184 34 N HA -0.256 4.488 4.740 0.006 0.000 0.190 34 N C 1.911 177.416 175.510 -0.007 0.000 1.011 34 N CA 1.391 54.429 53.050 -0.021 0.000 0.867 34 N CB -0.266 38.214 38.487 -0.011 0.000 0.993 34 N HN 0.270 nan 8.380 nan 0.000 0.433 35 R N 0.729 121.226 120.500 -0.004 0.000 2.073 35 R HA -0.092 4.252 4.340 0.006 0.000 0.234 35 R C 2.022 178.343 176.300 0.035 0.000 1.134 35 R CA 1.252 57.360 56.100 0.013 0.000 0.952 35 R CB 0.093 30.399 30.300 0.010 0.000 0.850 35 R HN 0.227 nan 8.270 nan 0.000 0.433 36 Q N -0.115 119.695 119.800 0.017 0.000 2.046 36 Q HA -0.108 4.235 4.340 0.006 0.000 0.200 36 Q C 2.276 178.317 176.000 0.069 0.000 0.975 36 Q CA 1.358 57.193 55.803 0.054 0.000 0.836 36 Q CB -0.393 28.285 28.738 -0.101 0.000 0.896 36 Q HN 0.237 nan 8.270 nan 0.000 0.428 37 V N 1.711 121.604 119.914 -0.035 0.000 2.278 37 V HA -0.297 3.826 4.120 0.006 0.000 0.251 37 V C 2.391 178.531 176.094 0.078 0.000 1.062 37 V CA 1.797 64.089 62.300 -0.013 0.000 1.038 37 V CB -0.679 31.127 31.823 -0.029 0.000 0.646 37 V HN 0.274 nan 8.190 nan 0.000 0.447 38 I N -0.626 119.982 120.570 0.064 0.000 2.099 38 I HA -0.350 3.824 4.170 0.006 0.000 0.239 38 I C 2.676 178.846 176.117 0.089 0.000 1.066 38 I CA 2.154 63.492 61.300 0.063 0.000 1.324 38 I CB -0.537 37.488 38.000 0.042 0.000 1.037 38 I HN 0.367 nan 8.210 nan 0.000 0.401 39 Q N 0.517 120.386 119.800 0.115 0.000 2.077 39 Q HA -0.247 4.097 4.340 0.006 0.000 0.206 39 Q C 2.245 178.292 176.000 0.079 0.000 0.989 39 Q CA 2.159 58.017 55.803 0.093 0.000 0.853 39 Q CB -0.082 28.732 28.738 0.127 0.000 0.907 39 Q HN 0.342 nan 8.270 nan 0.000 0.418 40 F N 0.260 120.176 119.950 -0.056 0.000 2.084 40 F HA -0.140 4.389 4.527 0.004 0.000 0.296 40 F C 2.157 177.927 175.800 -0.049 0.000 1.111 40 F CA 0.987 58.951 58.000 -0.061 0.000 1.224 40 F CB -0.466 38.516 39.000 -0.030 0.000 0.991 40 F HN 0.077 nan 8.300 nan 0.000 0.471 41 I N 0.013 120.688 120.570 0.176 0.000 2.185 41 I HA -0.359 3.815 4.170 0.006 0.000 0.246 41 I C 2.152 178.288 176.117 0.030 0.000 1.088 41 I CA 1.963 63.314 61.300 0.084 0.000 1.347 41 I CB -0.449 37.590 38.000 0.064 0.000 1.041 41 I HN 0.139 nan 8.210 nan 0.000 0.415 42 D N 0.706 121.116 120.400 0.018 0.000 2.123 42 D HA -0.139 4.504 4.640 0.006 0.000 0.200 42 D C 2.264 178.525 176.300 -0.065 0.000 0.976 42 D CA 0.820 54.813 54.000 -0.011 0.000 0.831 42 D CB -0.010 40.790 40.800 -0.000 0.000 0.974 42 D HN 0.209 nan 8.370 nan 0.000 0.469 43 L N 0.378 121.525 121.223 -0.127 0.000 2.042 43 L HA -0.207 4.136 4.340 0.006 0.000 0.210 43 L C 2.336 179.090 176.870 -0.192 0.000 1.076 43 L CA 1.858 56.551 54.840 -0.245 0.000 0.749 43 L CB -0.562 41.207 42.059 -0.483 0.000 0.893 43 L HN 0.209 nan 8.230 nan 0.000 0.432 44 S N -0.203 115.424 115.700 -0.122 0.000 2.356 44 S HA -0.218 4.256 4.470 0.006 0.000 0.223 44 S C 1.956 176.486 174.600 -0.117 0.000 1.032 44 S CA 1.122 59.271 58.200 -0.085 0.000 1.005 44 S CB -0.862 62.324 63.200 -0.025 0.000 0.867 44 S HN 0.447 nan 8.310 nan 0.000 0.449 45 L N 0.844 122.015 121.223 -0.086 0.000 2.079 45 L HA -0.065 4.278 4.340 0.006 0.000 0.210 45 L C 2.661 179.444 176.870 -0.145 0.000 1.081 45 L CA 1.410 56.199 54.840 -0.085 0.000 0.752 45 L CB -0.675 41.373 42.059 -0.017 0.000 0.896 45 L HN 0.328 nan 8.230 nan 0.000 0.433 46 I N -0.759 119.719 120.570 -0.152 0.000 2.252 46 I HA -0.262 3.911 4.170 0.006 0.000 0.245 46 I C 2.526 178.442 176.117 -0.336 0.000 1.102 46 I CA 1.424 62.568 61.300 -0.260 0.000 1.385 46 I CB -0.562 37.325 38.000 -0.188 0.000 1.064 46 I HN 0.241 nan 8.210 nan 0.000 0.414 47 T N 0.699 115.133 114.554 -0.200 0.000 2.665 47 T HA -0.203 4.151 4.350 0.006 0.000 0.268 47 T C 1.990 176.504 174.700 -0.311 0.000 1.035 47 T CA 1.261 63.274 62.100 -0.144 0.000 1.151 47 T CB -0.142 68.707 68.868 -0.032 0.000 0.862 47 T HN 0.150 nan 8.240 nan 0.000 0.438 48 K N 0.759 120.884 120.400 -0.459 0.000 2.148 48 K HA 0.020 4.344 4.320 0.006 0.000 0.204 48 K C 2.506 178.622 176.600 -0.806 0.000 1.050 48 K CA 0.718 56.495 56.287 -0.850 0.000 0.942 48 K CB -0.263 31.547 32.500 -1.150 0.000 0.724 48 K HN 0.305 nan 8.250 nan 0.000 0.446 49 Q N 0.313 119.864 119.800 -0.415 0.000 2.030 49 Q HA -0.099 4.245 4.340 0.006 0.000 0.204 49 Q C 2.037 177.994 176.000 -0.071 0.000 0.986 49 Q CA 1.805 57.553 55.803 -0.092 0.000 0.843 49 Q CB -0.272 28.369 28.738 -0.162 0.000 0.904 49 Q HN 0.267 nan 8.270 nan 0.000 0.420 50 A N -0.040 122.621 122.820 -0.265 0.000 1.858 50 A HA -0.253 4.070 4.320 0.006 0.000 0.216 50 A C 1.943 179.356 177.584 -0.285 0.000 1.190 50 A CA 2.069 53.940 52.037 -0.276 0.000 0.617 50 A CB -1.129 17.800 19.000 -0.118 0.000 0.827 50 A HN 0.616 nan 8.150 nan 0.000 0.443 51 H N -1.459 117.429 119.070 -0.303 0.000 2.267 51 H HA -0.259 4.301 4.556 0.006 0.000 0.291 51 H C 1.889 177.265 175.328 0.080 0.000 1.094 51 H CA 2.774 58.664 56.048 -0.263 0.000 1.227 51 H CB -0.366 29.067 29.762 -0.548 0.000 1.351 51 H HN 0.612 nan 8.280 nan 0.000 0.483 52 W N 0.754 122.018 121.300 -0.060 0.000 2.355 52 W HA -0.062 4.603 4.660 0.008 0.000 0.309 52 W C 1.570 178.106 176.519 0.028 0.000 1.206 52 W CA 0.994 58.325 57.345 -0.022 0.000 1.284 52 W CB -0.883 28.617 29.460 0.066 0.000 1.145 52 W HN 0.366 nan 8.180 nan 0.000 0.502 53 N N 0.476 119.336 118.700 0.266 0.000 2.362 53 N HA 0.037 4.781 4.740 0.006 0.000 0.204 53 N C 0.417 176.039 175.510 0.187 0.000 1.166 53 N CA 0.324 53.509 53.050 0.224 0.000 0.831 53 N CB -0.208 38.435 38.487 0.260 0.000 1.008 53 N HN 0.247 nan 8.380 nan 0.000 0.472 54 M N -0.548 119.087 119.600 0.059 0.000 2.409 54 M HA 0.538 5.022 4.480 0.006 0.000 0.329 54 M C -0.391 176.000 176.300 0.151 0.000 1.180 54 M CA -0.406 54.981 55.300 0.145 0.000 1.053 54 M CB 1.734 34.374 32.600 0.067 0.000 1.586 54 M HN -0.254 nan 8.290 nan 0.000 0.461 55 R N 0.320 120.909 120.500 0.149 0.000 2.710 55 R HA 0.867 5.210 4.340 0.006 0.000 0.270 55 R C -0.682 175.654 176.300 0.059 0.000 1.021 55 R CA -0.260 55.804 56.100 -0.060 0.000 0.889 55 R CB 2.375 32.625 30.300 -0.084 0.000 1.243 55 R HN 1.179 nan 8.270 nan 0.000 0.464 56 G N 0.349 109.155 108.800 0.010 0.000 2.362 56 G HA2 0.226 4.189 3.960 0.006 0.000 0.517 56 G HA3 0.226 4.189 3.960 0.006 0.000 0.517 56 G C -1.108 173.853 174.900 0.101 0.000 1.256 56 G CA -0.593 44.542 45.100 0.058 0.000 1.027 56 G HN 0.770 nan 8.290 nan 0.000 0.491 57 A N -0.365 122.500 122.820 0.076 0.000 2.531 57 A HA 0.513 4.836 4.320 0.006 0.000 0.236 57 A C 1.373 179.008 177.584 0.085 0.000 1.062 57 A CA 1.671 53.749 52.037 0.068 0.000 0.760 57 A CB -0.438 18.587 19.000 0.041 0.000 0.995 57 A HN 2.342 nan 8.150 nan 0.000 0.501 58 N N 0.192 118.931 118.700 0.065 0.000 2.741 58 N HA -0.247 4.497 4.740 0.006 0.000 0.251 58 N C 0.506 176.043 175.510 0.046 0.000 1.112 58 N CA 0.818 53.885 53.050 0.028 0.000 0.750 58 N CB -1.128 37.356 38.487 -0.005 0.000 1.119 58 N HN 0.788 nan 8.380 nan 0.000 0.561 59 F N 0.984 120.921 119.950 -0.021 0.000 1.993 59 F HA -0.253 4.279 4.527 0.008 0.000 0.297 59 F C 2.247 178.038 175.800 -0.015 0.000 1.177 59 F CA 2.030 60.017 58.000 -0.021 0.000 1.182 59 F CB -0.600 38.372 39.000 -0.046 0.000 0.958 59 F HN 0.172 nan 8.300 nan 0.000 0.496 60 I N 1.441 121.622 120.570 -0.647 0.000 2.091 60 I HA -0.377 3.796 4.170 0.006 0.000 0.240 60 I C 2.493 178.375 176.117 -0.391 0.000 1.046 60 I CA 2.025 62.919 61.300 -0.678 0.000 1.306 60 I CB -1.367 36.516 38.000 -0.196 0.000 1.018 60 I HN 0.390 nan 8.210 nan 0.000 0.404 61 A N -0.628 122.052 122.820 -0.233 0.000 1.917 61 A HA -0.208 4.116 4.320 0.006 0.000 0.219 61 A C 2.389 179.834 177.584 -0.231 0.000 1.182 61 A CA 2.590 54.509 52.037 -0.196 0.000 0.633 61 A CB -1.364 17.542 19.000 -0.156 0.000 0.819 61 A HN 0.400 nan 8.150 nan 0.000 0.448 62 V N -0.324 119.455 119.914 -0.225 0.000 2.270 62 V HA -0.260 3.863 4.120 0.006 0.000 0.245 62 V C 2.508 178.464 176.094 -0.230 0.000 1.043 62 V CA 2.047 64.222 62.300 -0.207 0.000 1.014 62 V CB -1.047 30.704 31.823 -0.119 0.000 0.645 62 V HN 0.820 nan 8.190 nan 0.000 0.447 63 H N 0.715 119.537 119.070 -0.413 0.000 2.321 63 H HA -0.229 4.330 4.556 0.006 0.000 0.295 63 H C 2.292 177.518 175.328 -0.170 0.000 1.102 63 H CA 2.494 58.316 56.048 -0.378 0.000 1.266 63 H CB 0.145 29.343 29.762 -0.940 0.000 1.363 63 H HN 0.578 nan 8.280 nan 0.000 0.492 64 E N 0.157 120.236 120.200 -0.202 0.000 2.072 64 E HA -0.144 4.209 4.350 0.006 0.000 0.190 64 E C 2.575 178.967 176.600 -0.347 0.000 0.982 64 E CA 0.725 56.993 56.400 -0.220 0.000 0.803 64 E CB -0.106 29.509 29.700 -0.142 0.000 0.755 64 E HN 0.450 nan 8.360 nan 0.000 0.453 65 M N 0.980 120.350 119.600 -0.384 0.000 2.089 65 M HA -0.235 4.248 4.480 0.006 0.000 0.257 65 M C 1.836 177.573 176.300 -0.938 0.000 1.071 65 M CA 1.436 56.389 55.300 -0.579 0.000 1.096 65 M CB -0.012 32.280 32.600 -0.513 0.000 1.330 65 M HN 0.110 nan 8.290 nan 0.000 0.403 66 L N 0.626 121.423 121.223 -0.710 0.000 2.043 66 L HA -0.278 4.065 4.340 0.006 0.000 0.212 66 L C 2.214 178.725 176.870 -0.598 0.000 1.075 66 L CA 1.949 56.410 54.840 -0.631 0.000 0.752 66 L CB -2.022 39.848 42.059 -0.316 0.000 0.891 66 L HN 0.393 nan 8.230 nan 0.000 0.432 67 D N -0.295 119.739 120.400 -0.609 0.000 2.116 67 D HA -0.166 4.478 4.640 0.006 0.000 0.193 67 D C 2.113 178.182 176.300 -0.385 0.000 0.998 67 D CA 1.502 55.175 54.000 -0.545 0.000 0.836 67 D CB -0.143 40.364 40.800 -0.487 0.000 0.951 67 D HN 0.378 nan 8.370 nan 0.000 0.449 68 G N 0.135 108.675 108.800 -0.434 0.000 2.476 68 G HA2 -0.289 3.674 3.960 0.006 0.000 0.218 68 G HA3 -0.289 3.674 3.960 0.006 0.000 0.218 68 G C 1.457 176.228 174.900 -0.215 0.000 1.164 68 G CA 0.693 45.601 45.100 -0.320 0.000 0.768 68 G HN 0.185 nan 8.290 nan 0.000 0.560 69 F N 0.745 120.441 119.950 -0.423 0.000 2.102 69 F HA 0.047 4.576 4.527 0.003 0.000 0.298 69 F C 2.646 178.349 175.800 -0.161 0.000 1.105 69 F CA 0.958 58.618 58.000 -0.567 0.000 1.239 69 F CB -1.134 37.505 39.000 -0.603 0.000 0.991 69 F HN 0.077 nan 8.300 nan 0.000 0.474 70 R N 0.097 120.609 120.500 0.020 0.000 2.119 70 R HA -0.194 4.149 4.340 0.006 0.000 0.246 70 R C 2.084 178.398 176.300 0.023 0.000 1.146 70 R CA 2.260 58.352 56.100 -0.014 0.000 0.962 70 R CB -0.611 29.594 30.300 -0.158 0.000 0.863 70 R HN 0.252 nan 8.270 nan 0.000 0.442 71 T N 0.475 115.025 114.554 -0.006 0.000 2.652 71 T HA -0.145 4.209 4.350 0.006 0.000 0.267 71 T C 1.803 176.551 174.700 0.081 0.000 1.039 71 T CA 1.569 63.678 62.100 0.016 0.000 1.153 71 T CB -0.361 68.500 68.868 -0.011 0.000 0.863 71 T HN 0.501 nan 8.240 nan 0.000 0.428 72 A N 1.161 124.084 122.820 0.172 0.000 1.902 72 A HA -0.033 4.291 4.320 0.006 0.000 0.217 72 A C 2.211 179.981 177.584 0.311 0.000 1.181 72 A CA 1.206 53.392 52.037 0.248 0.000 0.623 72 A CB -0.851 18.490 19.000 0.569 0.000 0.818 72 A HN 0.334 nan 8.150 nan 0.000 0.443 73 L N -0.059 121.402 121.223 0.397 0.000 2.013 73 L HA -0.186 4.157 4.340 0.006 0.000 0.212 73 L C 2.421 179.481 176.870 0.315 0.000 1.073 73 L CA 1.714 56.808 54.840 0.424 0.000 0.753 73 L CB -0.742 41.473 42.059 0.261 0.000 0.890 73 L HN 0.439 nan 8.230 nan 0.000 0.432 74 I N -2.016 118.654 120.570 0.167 0.000 2.315 74 I HA -0.360 3.814 4.170 0.006 0.000 0.248 74 I C 2.760 178.908 176.117 0.052 0.000 1.117 74 I CA 1.034 62.392 61.300 0.096 0.000 1.404 74 I CB -0.484 37.544 38.000 0.047 0.000 1.071 74 I HN 0.431 nan 8.210 nan 0.000 0.419 75 C N 0.930 120.236 119.300 0.010 0.000 2.436 75 C HA -0.208 4.255 4.460 0.006 0.000 0.277 75 C C 2.946 177.879 174.990 -0.095 0.000 1.241 75 C CA 1.173 60.142 59.018 -0.081 0.000 1.721 75 C CB -1.154 26.484 27.740 -0.170 0.000 2.043 75 C HN 0.467 nan 8.230 nan 0.000 0.472 76 H N 0.416 119.504 119.070 0.030 0.000 2.267 76 H HA -0.144 4.414 4.556 0.002 0.000 0.297 76 H C 2.324 177.548 175.328 -0.173 0.000 1.080 76 H CA 2.059 58.071 56.048 -0.060 0.000 1.278 76 H CB -1.211 28.546 29.762 -0.009 0.000 1.365 76 H HN 0.584 nan 8.280 nan 0.000 0.489 77 L N 0.526 121.747 121.223 -0.003 0.000 1.976 77 L HA -0.310 4.034 4.340 0.006 0.000 0.223 77 L C 2.649 179.474 176.870 -0.075 0.000 1.081 77 L CA 2.199 56.981 54.840 -0.097 0.000 0.784 77 L CB -0.608 41.497 42.059 0.076 0.000 0.896 77 L HN 0.272 nan 8.230 nan 0.000 0.438 78 A N -1.106 121.697 122.820 -0.028 0.000 1.908 78 A HA -0.226 4.097 4.320 0.006 0.000 0.218 78 A C 2.194 179.751 177.584 -0.045 0.000 1.181 78 A CA 2.396 54.414 52.037 -0.031 0.000 0.627 78 A CB -1.205 17.784 19.000 -0.019 0.000 0.818 78 A HN 0.624 nan 8.150 nan 0.000 0.445 79 T N 0.252 114.776 114.554 -0.049 0.000 2.720 79 T HA -0.205 4.148 4.350 0.006 0.000 0.268 79 T C 1.938 176.601 174.700 -0.062 0.000 1.037 79 T CA 1.944 64.015 62.100 -0.048 0.000 1.144 79 T CB -0.351 68.496 68.868 -0.035 0.000 0.864 79 T HN 0.494 nan 8.240 nan 0.000 0.444 80 M N 0.832 120.373 119.600 -0.097 0.000 2.099 80 M HA -0.022 4.462 4.480 0.006 0.000 0.262 80 M C 2.907 179.155 176.300 -0.086 0.000 1.067 80 M CA 1.582 56.811 55.300 -0.117 0.000 1.124 80 M CB -0.560 31.918 32.600 -0.203 0.000 1.353 80 M HN 0.298 nan 8.290 nan 0.000 0.410 81 A N 0.549 123.323 122.820 -0.077 0.000 1.892 81 A HA -0.216 4.108 4.320 0.006 0.000 0.218 81 A C 1.945 179.504 177.584 -0.042 0.000 1.188 81 A CA 2.003 54.009 52.037 -0.051 0.000 0.631 81 A CB -0.832 18.146 19.000 -0.038 0.000 0.822 81 A HN 0.557 nan 8.150 nan 0.000 0.447 82 E N -1.170 119.006 120.200 -0.040 0.000 2.085 82 E HA -0.241 4.112 4.350 0.006 0.000 0.194 82 E C 2.305 178.883 176.600 -0.037 0.000 0.994 82 E CA 1.318 57.698 56.400 -0.034 0.000 0.801 82 E CB -0.138 29.543 29.700 -0.032 0.000 0.743 82 E HN 0.475 nan 8.360 nan 0.000 0.453 83 R N 1.168 121.642 120.500 -0.043 0.000 2.081 83 R HA -0.094 4.250 4.340 0.006 0.000 0.235 83 R C 1.980 178.255 176.300 -0.041 0.000 1.131 83 R CA 1.635 57.709 56.100 -0.043 0.000 0.960 83 R CB -0.683 29.588 30.300 -0.047 0.000 0.856 83 R HN 0.146 nan 8.270 nan 0.000 0.436 84 A N -0.320 122.475 122.820 -0.042 0.000 1.877 84 A HA -0.103 4.220 4.320 0.006 0.000 0.216 84 A C 2.325 179.890 177.584 -0.031 0.000 1.186 84 A CA 1.827 53.842 52.037 -0.036 0.000 0.620 84 A CB -0.761 18.218 19.000 -0.035 0.000 0.822 84 A HN 0.185 nan 8.150 nan 0.000 0.443 85 V N -0.071 119.825 119.914 -0.030 0.000 2.515 85 V HA -0.296 3.828 4.120 0.006 0.000 0.250 85 V C 2.582 178.656 176.094 -0.033 0.000 1.058 85 V CA 2.170 64.454 62.300 -0.027 0.000 1.064 85 V CB -0.892 30.917 31.823 -0.023 0.000 0.675 85 V HN 0.647 nan 8.190 nan 0.000 0.461 86 Q N -0.331 119.446 119.800 -0.037 0.000 2.170 86 Q HA -0.078 4.266 4.340 0.006 0.000 0.203 86 Q C 1.866 177.835 176.000 -0.052 0.000 0.976 86 Q CA 1.211 56.987 55.803 -0.044 0.000 0.858 86 Q CB -0.144 28.569 28.738 -0.042 0.000 0.907 86 Q HN 0.531 nan 8.270 nan 0.000 0.433 87 L N -0.538 120.658 121.223 -0.045 0.000 2.645 87 L HA 0.150 4.493 4.340 0.006 0.000 0.235 87 L C 0.961 177.806 176.870 -0.041 0.000 1.150 87 L CA 0.353 55.166 54.840 -0.045 0.000 0.911 87 L CB -0.177 41.860 42.059 -0.037 0.000 1.077 87 L HN 0.441 nan 8.230 nan 0.000 0.438 88 G N -0.525 108.250 108.800 -0.041 0.000 2.176 88 G HA2 -0.231 3.732 3.960 0.006 0.000 0.253 88 G HA3 -0.231 3.732 3.960 0.006 0.000 0.253 88 G C 0.604 175.495 174.900 -0.015 0.000 0.979 88 G CA -0.115 44.967 45.100 -0.029 0.000 0.641 88 G HN 0.515 nan 8.290 nan 0.000 0.530 89 G N -1.243 107.546 108.800 -0.018 0.000 2.489 89 G HA2 0.585 4.549 3.960 0.006 0.000 0.271 89 G HA3 0.585 4.549 3.960 0.006 0.000 0.271 89 G C -0.384 174.510 174.900 -0.010 0.000 1.427 89 G CA 0.212 45.305 45.100 -0.012 0.000 1.057 89 G HN 1.044 nan 8.290 nan 0.000 0.532 90 V N 0.518 120.427 119.914 -0.008 0.000 2.419 90 V HA 0.554 4.677 4.120 0.006 0.000 0.287 90 V C 0.464 176.553 176.094 -0.007 0.000 1.017 90 V CA -0.770 61.527 62.300 -0.005 0.000 0.844 90 V CB 0.932 32.754 31.823 -0.001 0.000 1.011 90 V HN 1.062 nan 8.190 nan 0.000 0.429 91 A N 6.639 129.453 122.820 -0.010 0.000 2.524 91 A HA 0.570 4.893 4.320 0.006 0.000 0.250 91 A C -0.308 177.273 177.584 -0.004 0.000 1.078 91 A CA 0.247 52.278 52.037 -0.011 0.000 0.761 91 A CB -0.060 18.932 19.000 -0.014 0.000 1.012 91 A HN 0.806 nan 8.150 nan 0.000 0.500 92 L N 3.165 124.386 121.223 -0.003 0.000 2.280 92 L HA 0.597 4.940 4.340 0.006 0.000 0.287 92 L C 0.960 177.835 176.870 0.008 0.000 1.023 92 L CA -0.067 54.775 54.840 0.004 0.000 0.819 92 L CB 1.792 43.854 42.059 0.005 0.000 1.212 92 L HN 0.876 nan 8.230 nan 0.000 0.420 93 G N 0.684 109.491 108.800 0.011 0.000 4.908 93 G HA2 0.088 4.051 3.960 0.006 0.000 0.267 93 G HA3 0.088 4.051 3.960 0.006 0.000 0.267 93 G C 0.199 175.111 174.900 0.020 0.000 0.958 93 G CA -0.063 45.047 45.100 0.017 0.000 0.743 93 G HN 0.505 nan 8.290 nan 0.000 0.410 94 T N -2.933 111.632 114.554 0.019 0.000 2.904 94 T HA 0.350 4.703 4.350 0.006 0.000 0.290 94 T C 1.508 176.222 174.700 0.024 0.000 1.018 94 T CA 0.593 62.705 62.100 0.021 0.000 1.075 94 T CB 1.962 70.841 68.868 0.018 0.000 0.986 94 T HN -0.035 nan 8.240 nan 0.000 0.523 95 T N 1.117 115.687 114.554 0.027 0.000 2.737 95 T HA -0.193 4.161 4.350 0.006 0.000 0.269 95 T C 1.936 176.652 174.700 0.028 0.000 1.040 95 T CA 1.874 63.992 62.100 0.030 0.000 1.142 95 T CB -0.486 68.402 68.868 0.033 0.000 0.861 95 T HN 0.698 nan 8.240 nan 0.000 0.456 96 Q N 0.631 120.445 119.800 0.024 0.000 2.020 96 Q HA -0.053 4.290 4.340 0.006 0.000 0.202 96 Q C 2.535 178.548 176.000 0.021 0.000 0.982 96 Q CA 1.416 57.232 55.803 0.022 0.000 0.838 96 Q CB -1.310 27.439 28.738 0.019 0.000 0.899 96 Q HN 0.510 nan 8.270 nan 0.000 0.423 97 V N 1.984 121.910 119.914 0.020 0.000 2.332 97 V HA -0.238 3.886 4.120 0.006 0.000 0.248 97 V C 2.533 178.640 176.094 0.022 0.000 1.055 97 V CA 1.389 63.700 62.300 0.019 0.000 1.038 97 V CB -0.605 31.229 31.823 0.017 0.000 0.651 97 V HN 0.241 nan 8.190 nan 0.000 0.450 98 I N 0.881 121.466 120.570 0.025 0.000 2.127 98 I HA -0.254 3.920 4.170 0.006 0.000 0.241 98 I C 2.420 178.554 176.117 0.028 0.000 1.075 98 I CA 2.294 63.611 61.300 0.028 0.000 1.334 98 I CB -1.688 36.331 38.000 0.031 0.000 1.040 98 I HN 0.454 nan 8.210 nan 0.000 0.405 99 N N 1.409 120.126 118.700 0.029 0.000 2.069 99 N HA -0.175 4.569 4.740 0.006 0.000 0.191 99 N C 1.029 176.554 175.510 0.026 0.000 1.031 99 N CA 1.616 54.684 53.050 0.030 0.000 0.852 99 N CB -0.084 38.421 38.487 0.030 0.000 1.018 99 N HN 0.343 nan 8.380 nan 0.000 0.423 100 S N -1.263 114.451 115.700 0.023 0.000 3.548 100 S HA 0.421 4.895 4.470 0.006 0.000 0.195 100 S C 0.399 175.010 174.600 0.018 0.000 1.432 100 S CA -0.591 57.621 58.200 0.020 0.000 1.087 100 S CB 0.687 63.898 63.200 0.017 0.000 1.337 100 S HN 0.221 nan 8.310 nan 0.000 0.505 101 K N 0.033 120.445 120.400 0.020 0.000 1.429 101 K HA 0.001 4.325 4.320 0.006 0.000 0.089 101 K C 0.346 176.958 176.600 0.020 0.000 2.304 101 K CA 0.672 56.970 56.287 0.019 0.000 1.024 101 K CB -0.316 32.195 32.500 0.018 0.000 2.538 101 K HN 0.551 nan 8.250 nan 0.000 0.354 102 T N 4.128 118.695 114.554 0.023 0.000 2.934 102 T HA 0.148 4.502 4.350 0.006 0.000 0.306 102 T C -1.663 173.049 174.700 0.019 0.000 1.042 102 T CA -0.615 61.498 62.100 0.022 0.000 1.145 102 T CB 0.925 69.808 68.868 0.024 0.000 0.982 102 T HN 0.016 nan 8.240 nan 0.000 0.544 103 P HA 0.261 nan 4.420 nan 0.000 0.261 103 P C -0.356 176.951 177.300 0.012 0.000 1.352 103 P CA -0.019 63.088 63.100 0.012 0.000 0.891 103 P CB 0.123 31.828 31.700 0.009 0.000 1.383 104 L N 0.650 121.882 121.223 0.015 0.000 2.272 104 L HA 0.373 4.717 4.340 0.006 0.000 0.289 104 L C 0.821 177.716 176.870 0.042 0.000 1.032 104 L CA -1.032 53.823 54.840 0.024 0.000 0.810 104 L CB 1.557 43.626 42.059 0.016 0.000 1.205 104 L HN -0.135 nan 8.230 nan 0.000 0.422 105 K N 2.820 123.246 120.400 0.043 0.000 2.491 105 K HA -0.008 4.316 4.320 0.006 0.000 0.279 105 K C 0.425 177.065 176.600 0.066 0.000 1.026 105 K CA -0.004 56.307 56.287 0.041 0.000 1.070 105 K CB 0.623 33.138 32.500 0.025 0.000 0.887 105 K HN 0.598 nan 8.250 nan 0.000 0.481 106 S N 3.700 119.436 115.700 0.060 0.000 2.643 106 S HA -0.182 4.292 4.470 0.006 0.000 0.310 106 S C -0.631 174.035 174.600 0.109 0.000 1.253 106 S CA -0.108 58.145 58.200 0.087 0.000 1.047 106 S CB 0.022 63.259 63.200 0.062 0.000 0.767 106 S HN 0.480 nan 8.310 nan 0.000 0.498 107 Y N 6.668 126.991 120.300 0.037 0.000 2.335 107 Y HA 0.373 4.927 4.550 0.006 0.000 0.331 107 Y C -1.639 174.283 175.900 0.037 0.000 1.094 107 Y CA -1.981 56.145 58.100 0.044 0.000 1.253 107 Y CB 0.711 39.212 38.460 0.069 0.000 1.203 107 Y HN 0.542 nan 8.280 nan 0.000 0.508 108 P HA -0.022 nan 4.420 nan 0.000 0.264 108 P C -0.367 176.911 177.300 -0.037 0.000 1.193 108 P CA 0.473 63.451 63.100 -0.204 0.000 0.763 108 P CB 0.837 32.331 31.700 -0.343 0.000 0.810 109 L N 1.995 123.231 121.223 0.022 0.000 2.872 109 L HA 0.170 4.513 4.340 0.006 0.000 0.245 109 L C 1.127 178.000 176.870 0.005 0.000 1.211 109 L CA 0.057 54.940 54.840 0.072 0.000 1.013 109 L CB -0.342 41.775 42.059 0.096 0.000 1.326 109 L HN 0.373 nan 8.230 nan 0.000 0.525 110 D N 0.652 121.015 120.400 -0.062 0.000 2.474 110 D HA 0.078 4.721 4.640 0.006 0.000 0.213 110 D C 0.744 176.955 176.300 -0.147 0.000 1.120 110 D CA -0.140 53.828 54.000 -0.054 0.000 0.836 110 D CB 0.544 41.332 40.800 -0.019 0.000 1.019 110 D HN 0.429 nan 8.370 nan 0.000 0.507 111 I N -1.931 118.461 120.570 -0.295 0.000 2.677 111 I HA 0.363 4.536 4.170 0.006 0.000 0.305 111 I C 0.318 176.105 176.117 -0.549 0.000 0.988 111 I CA -0.525 60.552 61.300 -0.370 0.000 1.260 111 I CB 1.473 39.187 38.000 -0.478 0.000 1.410 111 I HN -0.217 nan 8.210 nan 0.000 0.523 112 H N 1.920 121.004 119.070 0.024 0.000 3.412 112 H HA 0.124 4.683 4.556 0.006 0.000 0.233 112 H C -0.078 175.396 175.328 0.243 0.000 0.953 112 H CA -0.266 55.921 56.048 0.232 0.000 1.049 112 H CB 0.149 29.984 29.762 0.122 0.000 1.406 112 H HN 0.702 nan 8.280 nan 0.000 0.557 113 N N 2.115 120.954 118.700 0.230 0.000 2.447 113 N HA -0.036 4.708 4.740 0.006 0.000 0.263 113 N C 1.362 177.016 175.510 0.241 0.000 1.226 113 N CA 0.138 53.296 53.050 0.181 0.000 0.906 113 N CB 1.118 39.663 38.487 0.097 0.000 1.060 113 N HN -0.153 nan 8.380 nan 0.000 0.468 114 V N 2.729 122.784 119.914 0.235 0.000 2.380 114 V HA -0.264 3.860 4.120 0.006 0.000 0.251 114 V C 2.167 178.370 176.094 0.181 0.000 1.063 114 V CA 1.688 64.130 62.300 0.237 0.000 1.055 114 V CB -0.582 31.353 31.823 0.188 0.000 0.657 114 V HN 0.759 nan 8.190 nan 0.000 0.455 115 Q N -0.906 118.968 119.800 0.123 0.000 2.230 115 Q HA -0.149 4.194 4.340 0.006 0.000 0.202 115 Q C 1.952 178.000 176.000 0.080 0.000 0.963 115 Q CA 1.124 56.979 55.803 0.086 0.000 0.866 115 Q CB -0.235 28.537 28.738 0.057 0.000 0.931 115 Q HN 0.675 nan 8.270 nan 0.000 0.452 116 D N -0.209 120.234 120.400 0.070 0.000 2.085 116 D HA -0.130 4.514 4.640 0.006 0.000 0.199 116 D C 1.858 178.175 176.300 0.027 0.000 0.981 116 D CA 0.933 54.933 54.000 0.000 0.000 0.834 116 D CB -0.227 40.522 40.800 -0.085 0.000 0.992 116 D HN 0.332 nan 8.370 nan 0.000 0.457 117 H N 0.243 119.376 119.070 0.104 0.000 2.319 117 H HA -0.122 4.438 4.556 0.006 0.000 0.297 117 H C 2.282 177.712 175.328 0.170 0.000 1.097 117 H CA 0.707 56.873 56.048 0.198 0.000 1.285 117 H CB -0.344 29.548 29.762 0.217 0.000 1.368 117 H HN 0.068 nan 8.280 nan 0.000 0.495 118 L N 1.445 122.814 121.223 0.243 0.000 1.990 118 L HA -0.210 4.134 4.340 0.006 0.000 0.213 118 L C 2.402 179.341 176.870 0.116 0.000 1.072 118 L CA 1.749 56.675 54.840 0.142 0.000 0.755 118 L CB -0.509 41.607 42.059 0.095 0.000 0.889 118 L HN 0.130 nan 8.230 nan 0.000 0.432 119 K N -1.131 119.326 120.400 0.095 0.000 2.002 119 K HA -0.226 4.097 4.320 0.006 0.000 0.209 119 K C 2.071 178.721 176.600 0.085 0.000 1.048 119 K CA 1.516 57.844 56.287 0.069 0.000 0.930 119 K CB -0.165 32.357 32.500 0.038 0.000 0.714 119 K HN 0.165 nan 8.250 nan 0.000 0.438 120 E N 1.229 121.481 120.200 0.087 0.000 2.058 120 E HA -0.157 4.197 4.350 0.006 0.000 0.194 120 E C 1.866 178.610 176.600 0.240 0.000 0.997 120 E CA 1.186 57.641 56.400 0.092 0.000 0.801 120 E CB -0.167 29.503 29.700 -0.051 0.000 0.746 120 E HN 0.168 nan 8.360 nan 0.000 0.450 121 L N -0.251 121.167 121.223 0.324 0.000 2.012 121 L HA -0.210 4.133 4.340 0.006 0.000 0.210 121 L C 2.504 179.532 176.870 0.263 0.000 1.073 121 L CA 1.194 56.235 54.840 0.336 0.000 0.748 121 L CB -0.644 41.552 42.059 0.228 0.000 0.891 121 L HN 0.214 nan 8.230 nan 0.000 0.431 122 A N -0.086 122.819 122.820 0.143 0.000 1.917 122 A HA -0.283 4.040 4.320 0.006 0.000 0.219 122 A C 1.927 179.596 177.584 0.141 0.000 1.182 122 A CA 2.281 54.381 52.037 0.106 0.000 0.633 122 A CB -0.603 18.441 19.000 0.073 0.000 0.819 122 A HN 0.393 nan 8.150 nan 0.000 0.448 123 D N -0.586 119.891 120.400 0.130 0.000 2.078 123 D HA -0.126 4.518 4.640 0.006 0.000 0.193 123 D C 2.246 178.615 176.300 0.114 0.000 0.990 123 D CA 1.156 55.217 54.000 0.102 0.000 0.827 123 D CB -0.335 40.510 40.800 0.076 0.000 0.975 123 D HN 0.268 nan 8.370 nan 0.000 0.451 124 R N 0.096 120.688 120.500 0.152 0.000 2.091 124 R HA -0.155 4.188 4.340 0.006 0.000 0.238 124 R C 2.404 178.739 176.300 0.058 0.000 1.136 124 R CA 0.835 57.000 56.100 0.108 0.000 0.959 124 R CB -1.251 29.137 30.300 0.147 0.000 0.856 124 R HN 0.388 nan 8.270 nan 0.000 0.437 125 Y N 1.139 121.433 120.300 -0.011 0.000 2.224 125 Y HA -0.136 4.417 4.550 0.004 0.000 0.289 125 Y C 2.595 178.459 175.900 -0.060 0.000 1.146 125 Y CA 1.329 59.394 58.100 -0.058 0.000 1.182 125 Y CB -0.567 37.865 38.460 -0.046 0.000 0.983 125 Y HN 0.134 nan 8.280 nan 0.000 0.524 126 A N 0.056 122.954 122.820 0.130 0.000 1.940 126 A HA -0.188 4.135 4.320 0.006 0.000 0.219 126 A C 2.262 179.856 177.584 0.016 0.000 1.176 126 A CA 1.813 53.889 52.037 0.064 0.000 0.631 126 A CB -1.032 18.007 19.000 0.064 0.000 0.814 126 A HN 0.485 nan 8.150 nan 0.000 0.446 127 I N -0.448 120.126 120.570 0.006 0.000 2.142 127 I HA -0.233 3.941 4.170 0.006 0.000 0.240 127 I C 2.381 178.470 176.117 -0.046 0.000 1.078 127 I CA 1.458 62.749 61.300 -0.015 0.000 1.343 127 I CB -0.408 37.584 38.000 -0.012 0.000 1.046 127 I HN 0.177 nan 8.210 nan 0.000 0.405 128 V N 1.046 120.897 119.914 -0.105 0.000 2.295 128 V HA -0.285 3.839 4.120 0.006 0.000 0.246 128 V C 2.721 178.732 176.094 -0.139 0.000 1.049 128 V CA 1.909 64.105 62.300 -0.174 0.000 1.024 128 V CB -1.222 30.361 31.823 -0.400 0.000 0.648 128 V HN 0.492 nan 8.190 nan 0.000 0.447 129 A N 0.665 123.411 122.820 -0.122 0.000 1.873 129 A HA -0.322 4.002 4.320 0.006 0.000 0.218 129 A C 2.084 179.640 177.584 -0.046 0.000 1.193 129 A CA 2.619 54.608 52.037 -0.080 0.000 0.629 129 A CB -0.992 17.991 19.000 -0.028 0.000 0.826 129 A HN 0.700 nan 8.150 nan 0.000 0.447 130 N N -0.664 118.019 118.700 -0.028 0.000 2.084 130 N HA -0.180 4.564 4.740 0.006 0.000 0.190 130 N C 1.680 177.182 175.510 -0.014 0.000 1.030 130 N CA 1.104 54.143 53.050 -0.017 0.000 0.849 130 N CB -0.237 38.246 38.487 -0.008 0.000 1.012 130 N HN 0.552 nan 8.380 nan 0.000 0.423 131 D N 1.150 121.543 120.400 -0.012 0.000 2.106 131 D HA -0.145 4.499 4.640 0.006 0.000 0.191 131 D C 1.916 178.222 176.300 0.009 0.000 0.997 131 D CA 0.762 54.762 54.000 -0.000 0.000 0.834 131 D CB -0.422 40.380 40.800 0.005 0.000 0.956 131 D HN 0.004 nan 8.370 nan 0.000 0.448 132 V N 0.591 120.519 119.914 0.023 0.000 2.490 132 V HA -0.173 3.950 4.120 0.006 0.000 0.250 132 V C 2.642 178.737 176.094 0.001 0.000 1.061 132 V CA 2.183 64.508 62.300 0.041 0.000 1.064 132 V CB -0.457 31.434 31.823 0.114 0.000 0.670 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.503 119.988 120.500 -0.015 0.000 2.115 133 R HA -0.112 4.232 4.340 0.006 0.000 0.230 133 R C 2.261 178.547 176.300 -0.023 0.000 1.111 133 R CA 1.230 57.313 56.100 -0.028 0.000 0.976 133 R CB -0.045 30.234 30.300 -0.034 0.000 0.870 133 R HN 0.387 nan 8.270 nan 0.000 0.445 134 K N 0.152 120.543 120.400 -0.015 0.000 2.044 134 K HA 0.043 4.366 4.320 0.006 0.000 0.204 134 K C 2.039 178.631 176.600 -0.013 0.000 1.049 134 K CA 1.183 57.462 56.287 -0.013 0.000 0.945 134 K CB -0.574 31.921 32.500 -0.009 0.000 0.724 134 K HN 0.195 nan 8.250 nan 0.000 0.440 135 A N 2.080 124.894 122.820 -0.010 0.000 2.042 135 A HA -0.193 4.130 4.320 0.006 0.000 0.222 135 A C 2.246 179.818 177.584 -0.020 0.000 1.167 135 A CA 1.395 53.425 52.037 -0.012 0.000 0.649 135 A CB -0.875 18.121 19.000 -0.006 0.000 0.809 135 A HN 0.250 nan 8.150 nan 0.000 0.457 136 I N -0.597 119.958 120.570 -0.024 0.000 2.099 136 I HA -0.237 3.936 4.170 0.006 0.000 0.239 136 I C 2.637 178.740 176.117 -0.025 0.000 1.066 136 I CA 1.459 62.742 61.300 -0.029 0.000 1.324 136 I CB -0.804 37.177 38.000 -0.032 0.000 1.037 136 I HN 0.400 nan 8.210 nan 0.000 0.401 137 G N -0.366 108.421 108.800 -0.022 0.000 2.598 137 G HA2 -0.192 3.771 3.960 0.006 0.000 0.215 137 G HA3 -0.192 3.771 3.960 0.006 0.000 0.215 137 G C 1.501 176.391 174.900 -0.017 0.000 1.131 137 G CA 0.254 45.343 45.100 -0.019 0.000 0.785 137 G HN 0.463 nan 8.290 nan 0.000 0.539 138 E N 0.067 120.257 120.200 -0.016 0.000 2.385 138 E HA 0.309 4.662 4.350 0.006 0.000 0.194 138 E C 1.218 177.809 176.600 -0.016 0.000 1.013 138 E CA -0.121 56.271 56.400 -0.014 0.000 0.866 138 E CB 0.095 29.788 29.700 -0.012 0.000 0.832 138 E HN 0.283 nan 8.360 nan 0.000 0.500 139 A N 1.265 124.073 122.820 -0.020 0.000 2.354 139 A HA 0.170 4.493 4.320 0.006 0.000 0.281 139 A C 0.472 178.044 177.584 -0.020 0.000 1.174 139 A CA -0.314 51.710 52.037 -0.022 0.000 0.828 139 A CB 0.532 19.515 19.000 -0.028 0.000 1.099 139 A HN 0.132 nan 8.150 nan 0.000 0.516 140 K N 1.224 121.613 120.400 -0.018 0.000 2.243 140 K HA -0.036 4.287 4.320 0.006 0.000 0.201 140 K C -0.011 176.578 176.600 -0.018 0.000 1.051 140 K CA 0.540 56.817 56.287 -0.017 0.000 0.970 140 K CB 0.139 32.631 32.500 -0.014 0.000 0.755 140 K HN 0.778 nan 8.250 nan 0.000 0.465 141 D N 1.722 122.109 120.400 -0.021 0.000 2.338 141 D HA -0.029 4.615 4.640 0.006 0.000 0.255 141 D C 0.440 176.726 176.300 -0.023 0.000 1.237 141 D CA 0.041 54.028 54.000 -0.022 0.000 0.883 141 D CB 0.655 41.440 40.800 -0.025 0.000 1.087 141 D HN -0.005 nan 8.370 nan 0.000 0.485 142 D N 3.411 123.799 120.400 -0.021 0.000 2.160 142 D HA -0.224 4.420 4.640 0.006 0.000 0.189 142 D C 1.029 177.315 176.300 -0.023 0.000 1.003 142 D CA 1.309 55.297 54.000 -0.021 0.000 0.846 142 D CB 0.076 40.864 40.800 -0.018 0.000 0.949 142 D HN 0.562 nan 8.370 nan 0.000 0.446 143 D N 0.130 120.516 120.400 -0.024 0.000 2.106 143 D HA -0.127 4.516 4.640 0.006 0.000 0.191 143 D C 2.124 178.406 176.300 -0.029 0.000 0.997 143 D CA 1.541 55.526 54.000 -0.025 0.000 0.834 143 D CB -0.742 40.042 40.800 -0.026 0.000 0.956 143 D HN 0.203 nan 8.370 nan 0.000 0.448 144 T N 0.610 115.144 114.554 -0.033 0.000 2.759 144 T HA -0.127 4.227 4.350 0.006 0.000 0.269 144 T C 2.001 176.677 174.700 -0.041 0.000 1.042 144 T CA 1.514 63.590 62.100 -0.040 0.000 1.140 144 T CB -0.360 68.485 68.868 -0.040 0.000 0.864 144 T HN 0.234 nan 8.240 nan 0.000 0.455 145 A N 1.625 124.424 122.820 -0.034 0.000 1.908 145 A HA -0.191 4.133 4.320 0.006 0.000 0.218 145 A C 2.098 179.660 177.584 -0.035 0.000 1.181 145 A CA 2.175 54.192 52.037 -0.034 0.000 0.627 145 A CB -0.934 18.049 19.000 -0.028 0.000 0.818 145 A HN 0.515 nan 8.150 nan 0.000 0.445 146 D N -0.250 120.132 120.400 -0.030 0.000 2.092 146 D HA -0.145 4.499 4.640 0.006 0.000 0.193 146 D C 1.776 178.060 176.300 -0.027 0.000 0.994 146 D CA 1.623 55.608 54.000 -0.026 0.000 0.828 146 D CB -0.232 40.556 40.800 -0.020 0.000 0.963 146 D HN 0.463 nan 8.370 nan 0.000 0.450 147 I N 0.120 120.672 120.570 -0.029 0.000 2.145 147 I HA -0.313 3.860 4.170 0.006 0.000 0.244 147 I C 2.361 178.446 176.117 -0.054 0.000 1.075 147 I CA 0.949 62.232 61.300 -0.029 0.000 1.332 147 I CB -0.343 37.630 38.000 -0.045 0.000 1.033 147 I HN 0.176 nan 8.210 nan 0.000 0.410 148 L N -0.248 120.932 121.223 -0.072 0.000 2.093 148 L HA -0.174 4.169 4.340 0.006 0.000 0.208 148 L C 2.612 179.431 176.870 -0.085 0.000 1.085 148 L CA 1.397 56.183 54.840 -0.090 0.000 0.755 148 L CB -0.898 41.119 42.059 -0.069 0.000 0.904 148 L HN 0.260 nan 8.230 nan 0.000 0.435 149 T N 0.017 114.533 114.554 -0.063 0.000 2.708 149 T HA -0.172 4.181 4.350 0.006 0.000 0.266 149 T C 2.063 176.719 174.700 -0.074 0.000 1.037 149 T CA 1.380 63.443 62.100 -0.061 0.000 1.146 149 T CB -0.283 68.559 68.868 -0.043 0.000 0.865 149 T HN 0.435 nan 8.240 nan 0.000 0.435 150 A N 1.456 124.247 122.820 -0.047 0.000 1.940 150 A HA 0.101 4.424 4.320 0.006 0.000 0.219 150 A C 2.621 180.131 177.584 -0.123 0.000 1.176 150 A CA 1.933 53.964 52.037 -0.009 0.000 0.631 150 A CB -1.076 17.972 19.000 0.081 0.000 0.814 150 A HN 0.519 nan 8.150 nan 0.000 0.446 151 A N -0.935 121.702 122.820 -0.305 0.000 1.898 151 A HA -0.064 4.260 4.320 0.006 0.000 0.216 151 A C 2.487 179.828 177.584 -0.405 0.000 1.181 151 A CA 2.089 53.656 52.037 -0.782 0.000 0.620 151 A CB -0.918 17.781 19.000 -0.501 0.000 0.819 151 A HN 0.593 nan 8.150 nan 0.000 0.442 152 S N -0.711 114.864 115.700 -0.207 0.000 2.368 152 S HA -0.207 4.266 4.470 0.006 0.000 0.224 152 S C 2.187 176.671 174.600 -0.193 0.000 1.029 152 S CA 1.621 59.730 58.200 -0.152 0.000 0.988 152 S CB -0.359 62.785 63.200 -0.095 0.000 0.838 152 S HN 0.557 nan 8.310 nan 0.000 0.462 153 R N 0.741 121.137 120.500 -0.174 0.000 2.103 153 R HA -0.120 4.223 4.340 0.006 0.000 0.242 153 R C 1.852 178.006 176.300 -0.242 0.000 1.142 153 R CA 2.163 58.167 56.100 -0.159 0.000 0.960 153 R CB -0.419 29.818 30.300 -0.104 0.000 0.858 153 R HN 0.393 nan 8.270 nan 0.000 0.439 154 D N -0.418 119.777 120.400 -0.341 0.000 2.103 154 D HA -0.099 4.544 4.640 0.006 0.000 0.199 154 D C 1.822 177.492 176.300 -1.050 0.000 0.978 154 D CA 0.933 54.545 54.000 -0.645 0.000 0.829 154 D CB -0.064 40.442 40.800 -0.491 0.000 0.981 154 D HN 0.129 nan 8.370 nan 0.000 0.464 155 L N 0.862 121.683 121.223 -0.670 0.000 2.083 155 L HA -0.167 4.177 4.340 0.006 0.000 0.209 155 L C 1.777 178.500 176.870 -0.245 0.000 1.083 155 L CA 1.313 55.883 54.840 -0.450 0.000 0.752 155 L CB -0.220 41.682 42.059 -0.262 0.000 0.899 155 L HN -0.080 nan 8.230 nan 0.000 0.433 156 D N -0.730 119.547 120.400 -0.205 0.000 2.178 156 D HA -0.195 4.448 4.640 0.006 0.000 0.202 156 D C 2.140 178.420 176.300 -0.033 0.000 0.974 156 D CA 0.895 54.841 54.000 -0.091 0.000 0.841 156 D CB -0.010 40.733 40.800 -0.094 0.000 0.953 156 D HN 0.274 nan 8.370 nan 0.000 0.478 157 K N -0.061 120.262 120.400 -0.127 0.000 2.062 157 K HA -0.071 4.252 4.320 0.006 0.000 0.205 157 K C 2.104 178.709 176.600 0.009 0.000 1.051 157 K CA 0.728 57.012 56.287 -0.004 0.000 0.941 157 K CB -0.219 32.202 32.500 -0.133 0.000 0.719 157 K HN 0.152 nan 8.250 nan 0.000 0.440 158 F N 0.833 120.589 119.950 -0.324 0.000 2.102 158 F HA -0.236 4.295 4.527 0.006 0.000 0.298 158 F C 2.343 177.893 175.800 -0.416 0.000 1.105 158 F CA -0.012 57.582 58.000 -0.677 0.000 1.239 158 F CB -0.248 38.180 39.000 -0.953 0.000 0.991 158 F HN 0.113 nan 8.300 nan 0.000 0.474 159 L N 0.506 121.739 121.223 0.017 0.000 1.990 159 L HA -0.256 4.087 4.340 0.006 0.000 0.213 159 L C 2.195 179.151 176.870 0.143 0.000 1.072 159 L CA 1.915 56.783 54.840 0.047 0.000 0.755 159 L CB -1.241 40.877 42.059 0.099 0.000 0.889 159 L HN 0.356 nan 8.230 nan 0.000 0.432 160 W N -0.006 121.309 121.300 0.024 0.000 2.318 160 W HA -0.273 4.389 4.660 0.003 0.000 0.313 160 W C 2.309 178.983 176.519 0.258 0.000 1.221 160 W CA 1.997 59.403 57.345 0.102 0.000 1.266 160 W CB -0.995 28.508 29.460 0.072 0.000 1.150 160 W HN 0.228 nan 8.180 nan 0.000 0.496 161 F N 0.196 120.011 119.950 -0.224 0.000 2.102 161 F HA -0.256 4.275 4.527 0.007 0.000 0.298 161 F C 2.427 178.123 175.800 -0.174 0.000 1.105 161 F CA 1.426 59.212 58.000 -0.358 0.000 1.239 161 F CB -0.560 38.401 39.000 -0.065 0.000 0.991 161 F HN -0.198 nan 8.300 nan 0.000 0.474 162 I N 0.248 120.883 120.570 0.109 0.000 2.127 162 I HA -0.329 3.845 4.170 0.006 0.000 0.241 162 I C 2.221 178.345 176.117 0.012 0.000 1.075 162 I CA 1.590 62.900 61.300 0.017 0.000 1.334 162 I CB -0.661 37.276 38.000 -0.105 0.000 1.040 162 I HN 0.184 nan 8.210 nan 0.000 0.405 163 E N 0.581 120.807 120.200 0.043 0.000 2.118 163 E HA -0.191 4.163 4.350 0.006 0.000 0.195 163 E C 2.227 178.856 176.600 0.048 0.000 0.992 163 E CA 1.563 58.003 56.400 0.066 0.000 0.804 163 E CB -0.084 29.690 29.700 0.124 0.000 0.741 163 E HN 0.389 nan 8.360 nan 0.000 0.458 164 S N 0.651 116.354 115.700 0.005 0.000 2.515 164 S HA -0.047 4.426 4.470 0.006 0.000 0.231 164 S C 1.209 175.768 174.600 -0.068 0.000 0.987 164 S CA 0.594 58.773 58.200 -0.034 0.000 0.936 164 S CB -0.125 62.979 63.200 -0.161 0.000 0.766 164 S HN 0.267 nan 8.310 nan 0.000 0.528 165 N N 0.322 118.980 118.700 -0.070 0.000 2.353 165 N HA 0.258 5.002 4.740 0.006 0.000 0.185 165 N C -0.240 175.258 175.510 -0.020 0.000 1.098 165 N CA 0.081 53.091 53.050 -0.067 0.000 0.872 165 N CB 0.274 38.711 38.487 -0.084 0.000 0.970 165 N HN 0.327 nan 8.380 nan 0.000 0.467 166 I N 1.686 122.257 120.570 0.002 0.000 2.396 166 I HA 0.029 4.203 4.170 0.006 0.000 0.289 166 I C 0.662 176.791 176.117 0.019 0.000 1.056 166 I CA -0.197 61.115 61.300 0.020 0.000 1.365 166 I CB 0.728 38.748 38.000 0.033 0.000 1.407 166 I HN 0.137 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.211 120.200 0.019 0.000 2.725 167 E HA 0.000 4.353 4.350 0.006 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.710 29.700 0.017 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440