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 1jts_1_O 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 0.008 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 0.007 0.000 0.612 13 N N 1.768 120.474 118.700 0.011 0.000 2.430 13 N HA 0.490 5.232 4.740 0.002 0.000 0.265 13 N C -0.108 175.413 175.510 0.019 0.000 1.100 13 N CA -0.313 52.746 53.050 0.015 0.000 0.961 13 N CB 0.538 39.035 38.487 0.017 0.000 1.075 13 N HN 0.357 nan 8.380 nan 0.000 0.478 14 L N 2.337 123.572 121.223 0.020 0.000 2.516 14 L HA -0.053 4.289 4.340 0.002 0.000 0.288 14 L C 0.004 176.896 176.870 0.037 0.000 1.246 14 L CA -0.226 54.626 54.840 0.020 0.000 0.844 14 L CB 0.015 42.084 42.059 0.017 0.000 1.106 14 L HN 0.300 nan 8.230 nan 0.000 0.509 15 L N 2.260 123.500 121.223 0.028 0.000 2.350 15 L HA 0.231 4.573 4.340 0.002 0.000 0.275 15 L C -0.091 176.816 176.870 0.061 0.000 1.099 15 L CA 0.077 54.945 54.840 0.047 0.000 0.808 15 L CB 0.154 42.226 42.059 0.022 0.000 1.149 15 L HN 0.288 nan 8.230 nan 0.000 0.442 16 Y N 1.845 122.142 120.300 -0.004 0.000 2.597 16 Y HA 0.326 4.877 4.550 0.003 0.000 0.336 16 Y C 0.377 176.274 175.900 -0.005 0.000 1.216 16 Y CA 0.707 58.804 58.100 -0.004 0.000 1.463 16 Y CB 0.706 39.163 38.460 -0.003 0.000 1.303 16 Y HN 0.669 nan 8.280 nan 0.000 0.576 17 T N 5.980 119.898 114.554 -1.059 0.000 3.047 17 T HA 0.272 4.623 4.350 0.002 0.000 0.340 17 T C 0.113 174.323 174.700 -0.816 0.000 1.421 17 T CA -0.828 60.781 62.100 -0.818 0.000 1.090 17 T CB 1.052 69.720 68.868 -0.334 0.000 1.292 17 T HN 0.837 nan 8.240 nan 0.000 0.480 18 R N 1.975 122.142 120.500 -0.555 0.000 2.357 18 R HA 0.051 4.393 4.340 0.002 0.000 0.202 18 R C 0.914 177.125 176.300 -0.149 0.000 1.047 18 R CA 0.035 55.986 56.100 -0.249 0.000 1.034 18 R CB -0.091 30.147 30.300 -0.102 0.000 0.875 18 R HN 0.414 nan 8.270 nan 0.000 0.473 19 N N 2.900 121.499 118.700 -0.170 0.000 2.423 19 N HA -0.099 4.642 4.740 0.002 0.000 0.275 19 N C -0.140 175.324 175.510 -0.076 0.000 1.283 19 N CA 0.336 53.325 53.050 -0.102 0.000 0.932 19 N CB 0.578 39.004 38.487 -0.100 0.000 1.185 19 N HN 0.186 nan 8.380 nan 0.000 0.483 20 D N 3.140 123.513 120.400 -0.045 0.000 2.494 20 D HA -0.034 4.607 4.640 0.002 0.000 0.249 20 D C -0.112 176.177 176.300 -0.019 0.000 1.223 20 D CA -0.161 53.825 54.000 -0.023 0.000 0.865 20 D CB -0.281 40.512 40.800 -0.010 0.000 0.974 20 D HN 0.029 nan 8.370 nan 0.000 0.491 21 V N 1.518 121.417 119.914 -0.026 0.000 2.546 21 V HA 0.097 4.218 4.120 0.002 0.000 0.284 21 V C 0.914 177.000 176.094 -0.013 0.000 1.050 21 V CA -0.826 61.462 62.300 -0.020 0.000 0.981 21 V CB 1.255 33.063 31.823 -0.025 0.000 0.990 21 V HN 0.442 nan 8.190 nan 0.000 0.474 22 S N 2.999 118.695 115.700 -0.007 0.000 2.593 22 S HA -0.051 4.421 4.470 0.002 0.000 0.300 22 S C 0.794 175.393 174.600 -0.002 0.000 1.267 22 S CA -0.309 57.890 58.200 -0.002 0.000 1.065 22 S CB 0.299 63.498 63.200 -0.002 0.000 0.807 22 S HN 0.731 nan 8.310 nan 0.000 0.499 23 D N 2.658 123.060 120.400 0.005 0.000 2.158 23 D HA -0.126 4.516 4.640 0.002 0.000 0.197 23 D C 1.990 178.291 176.300 0.002 0.000 0.995 23 D CA 1.616 55.620 54.000 0.006 0.000 0.846 23 D CB -0.628 40.181 40.800 0.014 0.000 0.941 23 D HN 0.638 nan 8.370 nan 0.000 0.456 24 S N 0.185 115.885 115.700 0.001 0.000 2.353 24 S HA -0.242 4.230 4.470 0.002 0.000 0.222 24 S C 1.881 176.479 174.600 -0.004 0.000 1.035 24 S CA 1.776 59.976 58.200 -0.001 0.000 1.025 24 S CB -0.077 63.122 63.200 -0.000 0.000 0.902 24 S HN 0.116 nan 8.310 nan 0.000 0.440 25 E N 1.040 121.236 120.200 -0.006 0.000 2.031 25 E HA -0.107 4.245 4.350 0.002 0.000 0.193 25 E C 2.058 178.650 176.600 -0.012 0.000 0.994 25 E CA 1.542 57.936 56.400 -0.010 0.000 0.800 25 E CB -0.235 29.459 29.700 -0.011 0.000 0.752 25 E HN 0.506 nan 8.360 nan 0.000 0.447 26 K N 0.350 120.743 120.400 -0.013 0.000 2.000 26 K HA -0.238 4.083 4.320 0.002 0.000 0.218 26 K C 2.281 178.872 176.600 -0.014 0.000 1.053 26 K CA 2.093 58.371 56.287 -0.016 0.000 0.946 26 K CB -0.271 32.219 32.500 -0.016 0.000 0.723 26 K HN 0.056 nan 8.250 nan 0.000 0.446 27 K N 0.315 120.710 120.400 -0.009 0.000 2.074 27 K HA -0.184 4.138 4.320 0.002 0.000 0.209 27 K C 2.297 178.892 176.600 -0.009 0.000 1.048 27 K CA 1.366 57.649 56.287 -0.007 0.000 0.926 27 K CB -0.263 32.236 32.500 -0.003 0.000 0.713 27 K HN 0.213 nan 8.250 nan 0.000 0.444 28 A N 1.106 123.920 122.820 -0.009 0.000 1.859 28 A HA -0.212 4.109 4.320 0.002 0.000 0.217 28 A C 2.322 179.898 177.584 -0.013 0.000 1.198 28 A CA 2.389 54.420 52.037 -0.010 0.000 0.629 28 A CB -1.202 17.792 19.000 -0.009 0.000 0.830 28 A HN 0.300 nan 8.150 nan 0.000 0.446 29 T N -0.182 114.362 114.554 -0.017 0.000 2.652 29 T HA -0.147 4.204 4.350 0.002 0.000 0.267 29 T C 1.877 176.563 174.700 -0.024 0.000 1.039 29 T CA 1.687 63.774 62.100 -0.022 0.000 1.153 29 T CB -0.651 68.202 68.868 -0.025 0.000 0.863 29 T HN 0.152 nan 8.240 nan 0.000 0.428 30 V N 2.046 121.947 119.914 -0.022 0.000 2.370 30 V HA -0.207 3.914 4.120 0.002 0.000 0.252 30 V C 2.635 178.717 176.094 -0.019 0.000 1.068 30 V CA 1.751 64.038 62.300 -0.022 0.000 1.061 30 V CB -0.609 31.204 31.823 -0.017 0.000 0.656 30 V HN 0.482 nan 8.190 nan 0.000 0.455 31 E N -0.344 119.847 120.200 -0.014 0.000 2.107 31 E HA -0.143 4.208 4.350 0.002 0.000 0.191 31 E C 2.088 178.681 176.600 -0.012 0.000 0.982 31 E CA 0.809 57.203 56.400 -0.010 0.000 0.809 31 E CB -0.567 29.129 29.700 -0.007 0.000 0.756 31 E HN 0.498 nan 8.360 nan 0.000 0.459 32 L N 0.978 122.192 121.223 -0.016 0.000 2.046 32 L HA -0.105 4.236 4.340 0.002 0.000 0.208 32 L C 2.166 179.020 176.870 -0.028 0.000 1.077 32 L CA 1.446 56.276 54.840 -0.018 0.000 0.747 32 L CB -0.686 41.360 42.059 -0.021 0.000 0.896 32 L HN 0.044 nan 8.230 nan 0.000 0.432 33 L N -0.554 120.646 121.223 -0.039 0.000 2.005 33 L HA -0.204 4.138 4.340 0.002 0.000 0.207 33 L C 2.396 179.233 176.870 -0.054 0.000 1.072 33 L CA 1.403 56.207 54.840 -0.061 0.000 0.744 33 L CB -0.908 41.114 42.059 -0.063 0.000 0.895 33 L HN 0.342 nan 8.230 nan 0.000 0.433 34 N N 0.065 118.745 118.700 -0.034 0.000 2.258 34 N HA -0.210 4.532 4.740 0.002 0.000 0.187 34 N C 1.930 177.436 175.510 -0.007 0.000 1.012 34 N CA 1.179 54.217 53.050 -0.021 0.000 0.870 34 N CB -0.156 38.324 38.487 -0.012 0.000 0.977 34 N HN 0.299 nan 8.380 nan 0.000 0.434 35 R N 0.676 121.174 120.500 -0.004 0.000 2.070 35 R HA -0.071 4.270 4.340 0.002 0.000 0.233 35 R C 2.069 178.391 176.300 0.037 0.000 1.137 35 R CA 1.182 57.291 56.100 0.015 0.000 0.945 35 R CB 0.031 30.338 30.300 0.012 0.000 0.845 35 R HN 0.248 nan 8.270 nan 0.000 0.430 36 Q N 0.020 119.833 119.800 0.021 0.000 2.084 36 Q HA -0.130 4.212 4.340 0.002 0.000 0.202 36 Q C 2.283 178.320 176.000 0.062 0.000 0.978 36 Q CA 1.306 57.146 55.803 0.061 0.000 0.844 36 Q CB -0.509 28.174 28.738 -0.092 0.000 0.898 36 Q HN 0.215 nan 8.270 nan 0.000 0.426 37 V N 1.664 121.550 119.914 -0.048 0.000 2.252 37 V HA -0.290 3.832 4.120 0.002 0.000 0.249 37 V C 2.419 178.553 176.094 0.066 0.000 1.056 37 V CA 1.812 64.094 62.300 -0.029 0.000 1.022 37 V CB -0.667 31.133 31.823 -0.039 0.000 0.641 37 V HN 0.278 nan 8.190 nan 0.000 0.445 38 I N -0.527 120.076 120.570 0.055 0.000 2.163 38 I HA -0.365 3.807 4.170 0.002 0.000 0.243 38 I C 2.674 178.842 176.117 0.086 0.000 1.085 38 I CA 2.193 63.528 61.300 0.059 0.000 1.347 38 I CB -0.461 37.564 38.000 0.041 0.000 1.044 38 I HN 0.406 nan 8.210 nan 0.000 0.408 39 Q N 0.418 120.288 119.800 0.118 0.000 2.084 39 Q HA -0.215 4.126 4.340 0.002 0.000 0.202 39 Q C 2.222 178.283 176.000 0.102 0.000 0.978 39 Q CA 1.862 57.728 55.803 0.105 0.000 0.844 39 Q CB -0.014 28.801 28.738 0.128 0.000 0.898 39 Q HN 0.350 nan 8.270 nan 0.000 0.426 40 F N 0.331 120.249 119.950 -0.054 0.000 2.128 40 F HA -0.100 4.428 4.527 0.002 0.000 0.295 40 F C 2.080 177.851 175.800 -0.048 0.000 1.100 40 F CA 0.816 58.779 58.000 -0.061 0.000 1.260 40 F CB -0.345 38.638 39.000 -0.029 0.000 1.009 40 F HN 0.064 nan 8.300 nan 0.000 0.476 41 I N 0.015 120.691 120.570 0.175 0.000 2.151 41 I HA -0.357 3.815 4.170 0.002 0.000 0.243 41 I C 2.210 178.349 176.117 0.036 0.000 1.080 41 I CA 1.989 63.340 61.300 0.086 0.000 1.339 41 I CB -0.454 37.585 38.000 0.064 0.000 1.039 41 I HN 0.121 nan 8.210 nan 0.000 0.409 42 D N 0.719 121.135 120.400 0.026 0.000 2.117 42 D HA -0.180 4.462 4.640 0.002 0.000 0.198 42 D C 2.001 178.270 176.300 -0.052 0.000 0.982 42 D CA 0.911 54.910 54.000 -0.001 0.000 0.828 42 D CB -0.023 40.783 40.800 0.010 0.000 0.967 42 D HN 0.112 nan 8.370 nan 0.000 0.464 43 L N 0.512 121.667 121.223 -0.113 0.000 2.079 43 L HA -0.149 4.193 4.340 0.002 0.000 0.210 43 L C 2.342 179.106 176.870 -0.177 0.000 1.081 43 L CA 2.267 56.969 54.840 -0.230 0.000 0.752 43 L CB -1.076 40.700 42.059 -0.471 0.000 0.896 43 L HN 0.192 nan 8.230 nan 0.000 0.433 44 S N -1.039 114.597 115.700 -0.106 0.000 2.356 44 S HA -0.213 4.259 4.470 0.002 0.000 0.223 44 S C 2.107 176.643 174.600 -0.106 0.000 1.032 44 S CA 1.492 59.650 58.200 -0.071 0.000 1.005 44 S CB -1.112 62.081 63.200 -0.012 0.000 0.867 44 S HN 0.472 nan 8.310 nan 0.000 0.449 45 L N 0.884 122.062 121.223 -0.076 0.000 2.043 45 L HA -0.092 4.249 4.340 0.002 0.000 0.212 45 L C 2.687 179.478 176.870 -0.132 0.000 1.075 45 L CA 1.548 56.343 54.840 -0.075 0.000 0.752 45 L CB -0.628 41.426 42.059 -0.008 0.000 0.891 45 L HN 0.347 nan 8.230 nan 0.000 0.432 46 I N -0.783 119.705 120.570 -0.136 0.000 2.226 46 I HA -0.276 3.896 4.170 0.002 0.000 0.245 46 I C 2.466 178.384 176.117 -0.332 0.000 1.100 46 I CA 1.540 62.696 61.300 -0.240 0.000 1.374 46 I CB -0.535 37.356 38.000 -0.182 0.000 1.057 46 I HN 0.277 nan 8.210 nan 0.000 0.413 47 T N 0.490 114.924 114.554 -0.199 0.000 2.720 47 T HA -0.184 4.168 4.350 0.002 0.000 0.268 47 T C 2.004 176.506 174.700 -0.329 0.000 1.037 47 T CA 1.117 63.120 62.100 -0.162 0.000 1.144 47 T CB -0.126 68.723 68.868 -0.031 0.000 0.864 47 T HN 0.132 nan 8.240 nan 0.000 0.444 48 K N 0.830 120.951 120.400 -0.464 0.000 2.097 48 K HA -0.022 4.299 4.320 0.002 0.000 0.205 48 K C 2.477 178.581 176.600 -0.827 0.000 1.050 48 K CA 1.151 56.917 56.287 -0.868 0.000 0.938 48 K CB -0.429 31.412 32.500 -1.098 0.000 0.718 48 K HN 0.298 nan 8.250 nan 0.000 0.442 49 Q N 0.720 120.275 119.800 -0.408 0.000 2.002 49 Q HA -0.116 4.226 4.340 0.002 0.000 0.204 49 Q C 1.843 177.785 176.000 -0.096 0.000 0.988 49 Q CA 2.435 58.205 55.803 -0.055 0.000 0.843 49 Q CB -0.506 28.193 28.738 -0.064 0.000 0.908 49 Q HN 0.244 nan 8.270 nan 0.000 0.420 50 A N -0.443 122.189 122.820 -0.313 0.000 1.865 50 A HA -0.256 4.066 4.320 0.002 0.000 0.217 50 A C 2.053 179.444 177.584 -0.321 0.000 1.191 50 A CA 2.037 53.858 52.037 -0.359 0.000 0.623 50 A CB -1.342 17.511 19.000 -0.246 0.000 0.826 50 A HN 0.775 nan 8.150 nan 0.000 0.444 51 H N -1.797 117.075 119.070 -0.331 0.000 2.321 51 H HA -0.236 4.321 4.556 0.002 0.000 0.295 51 H C 1.822 177.181 175.328 0.052 0.000 1.102 51 H CA 2.518 58.409 56.048 -0.261 0.000 1.266 51 H CB -0.289 29.165 29.762 -0.514 0.000 1.363 51 H HN 0.614 nan 8.280 nan 0.000 0.492 52 W N 0.689 121.918 121.300 -0.119 0.000 2.381 52 W HA 0.002 4.663 4.660 0.002 0.000 0.301 52 W C 1.140 177.604 176.519 -0.092 0.000 1.205 52 W CA 0.831 58.116 57.345 -0.101 0.000 1.285 52 W CB -0.542 28.920 29.460 0.003 0.000 1.133 52 W HN 0.372 nan 8.180 nan 0.000 0.521 53 N N 0.291 119.047 118.700 0.092 0.000 2.279 53 N HA 0.065 4.806 4.740 0.002 0.000 0.226 53 N C 0.408 175.789 175.510 -0.216 0.000 1.126 53 N CA 0.191 53.197 53.050 -0.074 0.000 0.846 53 N CB -0.027 38.441 38.487 -0.031 0.000 1.050 53 N HN 0.210 nan 8.380 nan 0.000 0.502 54 M N -0.412 119.114 119.600 -0.124 0.000 2.359 54 M HA 0.534 5.015 4.480 0.002 0.000 0.322 54 M C -0.347 176.001 176.300 0.080 0.000 1.166 54 M CA -0.308 55.004 55.300 0.020 0.000 1.067 54 M CB 1.532 34.173 32.600 0.070 0.000 1.523 54 M HN -0.239 nan 8.290 nan 0.000 0.467 55 R N -0.060 120.506 120.500 0.110 0.000 2.663 55 R HA 0.794 5.135 4.340 0.002 0.000 0.267 55 R C -0.730 175.613 176.300 0.072 0.000 1.038 55 R CA -0.209 55.864 56.100 -0.045 0.000 0.886 55 R CB 2.323 32.602 30.300 -0.034 0.000 1.249 55 R HN 1.181 nan 8.270 nan 0.000 0.463 56 G N 0.430 109.247 108.800 0.029 0.000 2.352 56 G HA2 0.229 4.190 3.960 0.002 0.000 0.324 56 G HA3 0.229 4.190 3.960 0.002 0.000 0.324 56 G C -1.230 173.731 174.900 0.102 0.000 1.249 56 G CA -0.552 44.589 45.100 0.068 0.000 1.053 56 G HN 0.762 nan 8.290 nan 0.000 0.492 57 A N -0.273 122.594 122.820 0.078 0.000 2.511 57 A HA 0.517 4.838 4.320 0.002 0.000 0.242 57 A C 1.245 178.877 177.584 0.079 0.000 1.069 57 A CA 1.664 53.741 52.037 0.066 0.000 0.763 57 A CB -0.237 18.788 19.000 0.042 0.000 1.001 57 A HN 2.574 nan 8.150 nan 0.000 0.498 58 N N 0.083 118.821 118.700 0.062 0.000 2.735 58 N HA -0.255 4.487 4.740 0.002 0.000 0.248 58 N C -0.003 175.530 175.510 0.038 0.000 1.083 58 N CA 1.432 54.498 53.050 0.027 0.000 0.703 58 N CB -1.781 36.700 38.487 -0.010 0.000 1.005 58 N HN 0.799 nan 8.380 nan 0.000 0.550 59 F N 0.352 120.287 119.950 -0.025 0.000 2.031 59 F HA -0.078 4.451 4.527 0.003 0.000 0.295 59 F C 2.058 177.847 175.800 -0.018 0.000 1.133 59 F CA 1.684 59.667 58.000 -0.029 0.000 1.188 59 F CB -0.575 38.393 39.000 -0.053 0.000 0.974 59 F HN 0.201 nan 8.300 nan 0.000 0.473 60 I N 1.402 121.690 120.570 -0.471 0.000 2.118 60 I HA -0.285 3.887 4.170 0.002 0.000 0.241 60 I C 2.503 178.413 176.117 -0.344 0.000 1.070 60 I CA 1.831 62.808 61.300 -0.539 0.000 1.327 60 I CB -1.269 36.661 38.000 -0.115 0.000 1.034 60 I HN 0.320 nan 8.210 nan 0.000 0.405 61 A N -0.554 122.135 122.820 -0.218 0.000 1.883 61 A HA -0.188 4.134 4.320 0.002 0.000 0.217 61 A C 2.378 179.816 177.584 -0.243 0.000 1.186 61 A CA 2.432 54.350 52.037 -0.198 0.000 0.624 61 A CB -1.319 17.584 19.000 -0.160 0.000 0.822 61 A HN 0.348 nan 8.150 nan 0.000 0.444 62 V N -0.206 119.567 119.914 -0.235 0.000 2.427 62 V HA -0.262 3.860 4.120 0.002 0.000 0.248 62 V C 2.464 178.405 176.094 -0.255 0.000 1.051 62 V CA 2.041 64.204 62.300 -0.227 0.000 1.048 62 V CB -1.083 30.657 31.823 -0.138 0.000 0.666 62 V HN 0.801 nan 8.190 nan 0.000 0.456 63 H N 0.799 119.603 119.070 -0.444 0.000 2.289 63 H HA -0.207 4.351 4.556 0.002 0.000 0.296 63 H C 2.340 177.562 175.328 -0.176 0.000 1.091 63 H CA 2.399 58.201 56.048 -0.409 0.000 1.274 63 H CB 0.196 29.388 29.762 -0.950 0.000 1.364 63 H HN 0.559 nan 8.280 nan 0.000 0.490 64 E N 0.282 120.317 120.200 -0.276 0.000 2.072 64 E HA -0.169 4.182 4.350 0.002 0.000 0.191 64 E C 2.548 178.906 176.600 -0.404 0.000 0.985 64 E CA 0.805 57.028 56.400 -0.295 0.000 0.801 64 E CB -0.124 29.465 29.700 -0.186 0.000 0.750 64 E HN 0.463 nan 8.360 nan 0.000 0.452 65 M N 0.837 120.178 119.600 -0.432 0.000 2.089 65 M HA -0.242 4.239 4.480 0.002 0.000 0.257 65 M C 1.948 177.629 176.300 -1.032 0.000 1.071 65 M CA 1.458 56.374 55.300 -0.640 0.000 1.096 65 M CB -0.034 32.233 32.600 -0.555 0.000 1.330 65 M HN 0.108 nan 8.290 nan 0.000 0.403 66 L N 0.880 121.632 121.223 -0.785 0.000 2.043 66 L HA -0.267 4.075 4.340 0.002 0.000 0.212 66 L C 2.224 178.695 176.870 -0.664 0.000 1.075 66 L CA 1.937 56.352 54.840 -0.708 0.000 0.752 66 L CB -1.506 40.330 42.059 -0.372 0.000 0.891 66 L HN 0.400 nan 8.230 nan 0.000 0.432 67 D N -0.755 119.232 120.400 -0.688 0.000 2.123 67 D HA -0.151 4.490 4.640 0.002 0.000 0.196 67 D C 2.101 178.142 176.300 -0.431 0.000 0.992 67 D CA 1.359 54.981 54.000 -0.630 0.000 0.833 67 D CB -0.057 40.382 40.800 -0.602 0.000 0.954 67 D HN 0.374 nan 8.370 nan 0.000 0.455 68 G N 0.107 108.630 108.800 -0.462 0.000 2.446 68 G HA2 -0.277 3.685 3.960 0.002 0.000 0.217 68 G HA3 -0.277 3.685 3.960 0.002 0.000 0.217 68 G C 1.472 176.235 174.900 -0.229 0.000 1.168 68 G CA 0.575 45.482 45.100 -0.322 0.000 0.771 68 G HN 0.188 nan 8.290 nan 0.000 0.551 69 F N 0.885 120.560 119.950 -0.457 0.000 2.095 69 F HA 0.005 4.533 4.527 0.002 0.000 0.298 69 F C 2.652 178.337 175.800 -0.191 0.000 1.104 69 F CA 0.956 58.584 58.000 -0.620 0.000 1.232 69 F CB -1.107 37.496 39.000 -0.662 0.000 0.987 69 F HN 0.067 nan 8.300 nan 0.000 0.475 70 R N 0.068 120.558 120.500 -0.017 0.000 2.113 70 R HA -0.193 4.149 4.340 0.002 0.000 0.244 70 R C 2.148 178.454 176.300 0.011 0.000 1.142 70 R CA 2.322 58.402 56.100 -0.034 0.000 0.953 70 R CB -0.674 29.514 30.300 -0.186 0.000 0.860 70 R HN 0.246 nan 8.270 nan 0.000 0.438 71 T N 0.440 114.978 114.554 -0.026 0.000 2.684 71 T HA -0.163 4.188 4.350 0.002 0.000 0.267 71 T C 1.763 176.505 174.700 0.071 0.000 1.036 71 T CA 1.547 63.647 62.100 0.001 0.000 1.148 71 T CB -0.296 68.554 68.868 -0.030 0.000 0.863 71 T HN 0.481 nan 8.240 nan 0.000 0.436 72 A N 1.027 123.943 122.820 0.159 0.000 1.898 72 A HA 0.007 4.329 4.320 0.002 0.000 0.216 72 A C 2.193 179.987 177.584 0.349 0.000 1.181 72 A CA 1.084 53.278 52.037 0.261 0.000 0.620 72 A CB -0.768 18.576 19.000 0.574 0.000 0.819 72 A HN 0.329 nan 8.150 nan 0.000 0.442 73 L N 0.015 121.483 121.223 0.409 0.000 1.989 73 L HA -0.185 4.157 4.340 0.002 0.000 0.211 73 L C 2.441 179.507 176.870 0.327 0.000 1.071 73 L CA 1.731 56.833 54.840 0.437 0.000 0.749 73 L CB -0.794 41.422 42.059 0.262 0.000 0.890 73 L HN 0.428 nan 8.230 nan 0.000 0.431 74 I N -1.712 118.961 120.570 0.172 0.000 2.208 74 I HA -0.414 3.757 4.170 0.002 0.000 0.245 74 I C 2.799 178.949 176.117 0.056 0.000 1.097 74 I CA 1.353 62.711 61.300 0.097 0.000 1.363 74 I CB -0.473 37.553 38.000 0.044 0.000 1.051 74 I HN 0.473 nan 8.210 nan 0.000 0.413 75 C N 0.906 120.216 119.300 0.017 0.000 2.436 75 C HA -0.218 4.243 4.460 0.002 0.000 0.277 75 C C 2.950 177.881 174.990 -0.099 0.000 1.241 75 C CA 1.201 60.172 59.018 -0.079 0.000 1.721 75 C CB -1.211 26.429 27.740 -0.168 0.000 2.043 75 C HN 0.473 nan 8.230 nan 0.000 0.472 76 H N 0.444 119.534 119.070 0.033 0.000 2.319 76 H HA -0.139 4.419 4.556 0.002 0.000 0.299 76 H C 2.345 177.557 175.328 -0.194 0.000 1.092 76 H CA 2.018 58.031 56.048 -0.060 0.000 1.302 76 H CB -1.056 28.710 29.762 0.008 0.000 1.373 76 H HN 0.604 nan 8.280 nan 0.000 0.497 77 L N 0.614 121.818 121.223 -0.032 0.000 1.997 77 L HA -0.235 4.106 4.340 0.002 0.000 0.216 77 L C 2.634 179.450 176.870 -0.090 0.000 1.074 77 L CA 1.908 56.668 54.840 -0.133 0.000 0.763 77 L CB -0.563 41.527 42.059 0.052 0.000 0.890 77 L HN 0.225 nan 8.230 nan 0.000 0.434 78 A N -0.666 122.130 122.820 -0.041 0.000 1.940 78 A HA -0.211 4.111 4.320 0.002 0.000 0.219 78 A C 2.196 179.747 177.584 -0.054 0.000 1.176 78 A CA 2.334 54.348 52.037 -0.039 0.000 0.631 78 A CB -1.155 17.828 19.000 -0.027 0.000 0.814 78 A HN 0.599 nan 8.150 nan 0.000 0.446 79 T N 0.204 114.722 114.554 -0.061 0.000 2.746 79 T HA -0.160 4.192 4.350 0.002 0.000 0.267 79 T C 1.934 176.591 174.700 -0.072 0.000 1.039 79 T CA 1.816 63.881 62.100 -0.059 0.000 1.142 79 T CB -0.325 68.515 68.868 -0.047 0.000 0.866 79 T HN 0.486 nan 8.240 nan 0.000 0.444 80 M N 0.939 120.474 119.600 -0.108 0.000 2.099 80 M HA 0.012 4.494 4.480 0.002 0.000 0.262 80 M C 2.932 179.179 176.300 -0.089 0.000 1.067 80 M CA 1.490 56.716 55.300 -0.123 0.000 1.124 80 M CB -0.573 31.902 32.600 -0.208 0.000 1.353 80 M HN 0.293 nan 8.290 nan 0.000 0.410 81 A N 0.628 123.400 122.820 -0.081 0.000 1.892 81 A HA -0.218 4.103 4.320 0.002 0.000 0.218 81 A C 1.941 179.499 177.584 -0.044 0.000 1.188 81 A CA 2.049 54.054 52.037 -0.054 0.000 0.631 81 A CB -0.820 18.155 19.000 -0.042 0.000 0.822 81 A HN 0.557 nan 8.150 nan 0.000 0.447 82 E N -1.260 118.913 120.200 -0.044 0.000 2.106 82 E HA -0.208 4.144 4.350 0.002 0.000 0.192 82 E C 2.296 178.872 176.600 -0.040 0.000 0.984 82 E CA 1.124 57.501 56.400 -0.038 0.000 0.806 82 E CB -0.102 29.577 29.700 -0.036 0.000 0.750 82 E HN 0.458 nan 8.360 nan 0.000 0.458 83 R N 1.266 121.739 120.500 -0.046 0.000 2.073 83 R HA -0.095 4.246 4.340 0.002 0.000 0.234 83 R C 1.977 178.251 176.300 -0.043 0.000 1.134 83 R CA 1.738 57.812 56.100 -0.045 0.000 0.952 83 R CB -0.812 29.459 30.300 -0.050 0.000 0.850 83 R HN 0.143 nan 8.270 nan 0.000 0.433 84 A N -0.219 122.575 122.820 -0.043 0.000 1.865 84 A HA -0.134 4.188 4.320 0.002 0.000 0.217 84 A C 2.371 179.935 177.584 -0.033 0.000 1.191 84 A CA 1.999 54.013 52.037 -0.037 0.000 0.623 84 A CB -0.932 18.047 19.000 -0.036 0.000 0.826 84 A HN 0.186 nan 8.150 nan 0.000 0.444 85 V N 0.006 119.900 119.914 -0.032 0.000 2.407 85 V HA -0.323 3.799 4.120 0.002 0.000 0.248 85 V C 2.588 178.661 176.094 -0.036 0.000 1.055 85 V CA 2.271 64.553 62.300 -0.029 0.000 1.049 85 V CB -0.963 30.845 31.823 -0.026 0.000 0.662 85 V HN 0.661 nan 8.190 nan 0.000 0.455 86 Q N -0.475 119.301 119.800 -0.040 0.000 2.224 86 Q HA -0.059 4.283 4.340 0.002 0.000 0.203 86 Q C 1.977 177.944 176.000 -0.056 0.000 0.970 86 Q CA 1.137 56.911 55.803 -0.048 0.000 0.865 86 Q CB -0.134 28.577 28.738 -0.045 0.000 0.922 86 Q HN 0.541 nan 8.270 nan 0.000 0.445 87 L N -0.861 120.334 121.223 -0.048 0.000 2.599 87 L HA 0.132 4.474 4.340 0.002 0.000 0.230 87 L C 1.033 177.876 176.870 -0.045 0.000 1.141 87 L CA 0.449 55.261 54.840 -0.047 0.000 0.877 87 L CB 0.016 42.052 42.059 -0.037 0.000 1.009 87 L HN 0.455 nan 8.230 nan 0.000 0.447 88 G N -0.591 108.182 108.800 -0.044 0.000 2.176 88 G HA2 -0.209 3.753 3.960 0.002 0.000 0.232 88 G HA3 -0.209 3.753 3.960 0.002 0.000 0.232 88 G C 0.549 175.439 174.900 -0.017 0.000 0.986 88 G CA -0.198 44.882 45.100 -0.033 0.000 0.643 88 G HN 0.492 nan 8.290 nan 0.000 0.522 89 G N -1.178 107.611 108.800 -0.019 0.000 2.510 89 G HA2 0.624 4.586 3.960 0.002 0.000 0.280 89 G HA3 0.624 4.586 3.960 0.002 0.000 0.280 89 G C -0.444 174.449 174.900 -0.011 0.000 1.386 89 G CA 0.113 45.205 45.100 -0.013 0.000 1.047 89 G HN 1.003 nan 8.290 nan 0.000 0.527 90 V N 0.336 120.245 119.914 -0.009 0.000 2.483 90 V HA 0.590 4.712 4.120 0.002 0.000 0.297 90 V C 0.429 176.518 176.094 -0.008 0.000 1.027 90 V CA -0.796 61.500 62.300 -0.006 0.000 0.855 90 V CB 1.147 32.969 31.823 -0.001 0.000 0.995 90 V HN 1.045 nan 8.190 nan 0.000 0.424 91 A N 6.544 129.358 122.820 -0.011 0.000 2.454 91 A HA 0.676 4.997 4.320 0.002 0.000 0.260 91 A C -0.397 177.184 177.584 -0.005 0.000 1.106 91 A CA -0.034 51.996 52.037 -0.012 0.000 0.780 91 A CB -0.027 18.963 19.000 -0.016 0.000 1.044 91 A HN 0.813 nan 8.150 nan 0.000 0.498 92 L N 3.256 124.477 121.223 -0.003 0.000 2.277 92 L HA 0.579 4.921 4.340 0.002 0.000 0.284 92 L C 0.948 177.822 176.870 0.007 0.000 1.028 92 L CA -0.122 54.720 54.840 0.003 0.000 0.835 92 L CB 1.660 43.722 42.059 0.005 0.000 1.215 92 L HN 0.865 nan 8.230 nan 0.000 0.425 93 G N 0.753 109.559 108.800 0.011 0.000 4.658 93 G HA2 0.116 4.078 3.960 0.002 0.000 0.279 93 G HA3 0.116 4.078 3.960 0.002 0.000 0.279 93 G C 0.273 175.185 174.900 0.020 0.000 0.997 93 G CA -0.065 45.044 45.100 0.017 0.000 0.765 93 G HN 0.502 nan 8.290 nan 0.000 0.442 94 T N -2.446 112.120 114.554 0.019 0.000 2.904 94 T HA 0.354 4.706 4.350 0.002 0.000 0.290 94 T C 1.657 176.373 174.700 0.025 0.000 1.018 94 T CA 0.414 62.527 62.100 0.022 0.000 1.075 94 T CB 1.633 70.512 68.868 0.019 0.000 0.986 94 T HN -0.106 nan 8.240 nan 0.000 0.523 95 T N 1.930 116.501 114.554 0.028 0.000 2.653 95 T HA -0.216 4.135 4.350 0.002 0.000 0.268 95 T C 2.289 177.008 174.700 0.030 0.000 1.035 95 T CA 1.894 64.013 62.100 0.032 0.000 1.154 95 T CB -0.384 68.504 68.868 0.035 0.000 0.862 95 T HN 0.796 nan 8.240 nan 0.000 0.441 96 Q N 1.132 120.948 119.800 0.026 0.000 2.061 96 Q HA -0.078 4.264 4.340 0.002 0.000 0.204 96 Q C 2.517 178.531 176.000 0.023 0.000 0.984 96 Q CA 1.295 57.112 55.803 0.024 0.000 0.846 96 Q CB -1.469 27.281 28.738 0.021 0.000 0.902 96 Q HN 0.461 nan 8.270 nan 0.000 0.421 97 V N 1.755 121.682 119.914 0.022 0.000 2.343 97 V HA -0.225 3.896 4.120 0.002 0.000 0.247 97 V C 2.542 178.651 176.094 0.024 0.000 1.051 97 V CA 1.336 63.649 62.300 0.021 0.000 1.036 97 V CB -0.542 31.292 31.823 0.018 0.000 0.654 97 V HN 0.234 nan 8.190 nan 0.000 0.451 98 I N 0.594 121.181 120.570 0.027 0.000 2.142 98 I HA -0.213 3.959 4.170 0.002 0.000 0.240 98 I C 2.403 178.539 176.117 0.032 0.000 1.078 98 I CA 1.649 62.968 61.300 0.031 0.000 1.343 98 I CB -1.594 36.427 38.000 0.035 0.000 1.046 98 I HN 0.402 nan 8.210 nan 0.000 0.405 99 N N 1.077 119.797 118.700 0.033 0.000 2.289 99 N HA -0.145 4.597 4.740 0.002 0.000 0.184 99 N C 1.801 177.329 175.510 0.029 0.000 1.016 99 N CA 1.612 54.682 53.050 0.034 0.000 0.872 99 N CB 0.200 38.708 38.487 0.035 0.000 0.973 99 N HN 0.446 nan 8.380 nan 0.000 0.433 100 S N -1.317 114.398 115.700 0.026 0.000 2.558 100 S HA 0.199 4.671 4.470 0.002 0.000 0.217 100 S C 1.336 175.949 174.600 0.021 0.000 0.975 100 S CA 0.180 58.393 58.200 0.022 0.000 0.912 100 S CB 0.411 63.623 63.200 0.020 0.000 0.776 100 S HN 0.194 nan 8.310 nan 0.000 0.526 101 K N 0.361 120.774 120.400 0.023 0.000 2.562 101 K HA 0.157 4.479 4.320 0.002 0.000 0.218 101 K C 0.200 176.815 176.600 0.024 0.000 1.374 101 K CA 0.137 56.437 56.287 0.022 0.000 0.996 101 K CB 0.940 33.452 32.500 0.020 0.000 1.127 101 K HN 0.299 nan 8.250 nan 0.000 0.603 102 T N 3.543 118.113 114.554 0.027 0.000 2.866 102 T HA 0.039 4.391 4.350 0.002 0.000 0.293 102 T C -1.796 172.919 174.700 0.025 0.000 1.005 102 T CA -0.923 61.194 62.100 0.028 0.000 1.162 102 T CB 0.682 69.568 68.868 0.031 0.000 0.968 102 T HN 0.013 nan 8.240 nan 0.000 0.530 103 P HA 0.249 nan 4.420 nan 0.000 0.256 103 P C -0.367 176.944 177.300 0.018 0.000 1.384 103 P CA 0.003 63.113 63.100 0.018 0.000 0.879 103 P CB 0.108 31.817 31.700 0.015 0.000 1.403 104 L N -0.019 121.218 121.223 0.023 0.000 2.317 104 L HA 0.404 4.745 4.340 0.002 0.000 0.281 104 L C 0.862 177.762 176.870 0.051 0.000 1.024 104 L CA -1.081 53.778 54.840 0.033 0.000 0.810 104 L CB 1.866 43.941 42.059 0.027 0.000 1.240 104 L HN -0.218 nan 8.230 nan 0.000 0.427 105 K N 1.279 121.713 120.400 0.056 0.000 2.469 105 K HA 0.025 4.347 4.320 0.002 0.000 0.274 105 K C 0.329 176.980 176.600 0.085 0.000 0.983 105 K CA 0.068 56.389 56.287 0.056 0.000 0.974 105 K CB 0.773 33.299 32.500 0.043 0.000 0.913 105 K HN 0.580 nan 8.250 nan 0.000 0.493 106 S N 2.595 118.339 115.700 0.074 0.000 2.549 106 S HA -0.068 4.403 4.470 0.002 0.000 0.286 106 S C -0.693 173.985 174.600 0.130 0.000 1.314 106 S CA -0.297 57.965 58.200 0.103 0.000 1.062 106 S CB 0.139 63.385 63.200 0.077 0.000 0.865 106 S HN 0.400 nan 8.310 nan 0.000 0.498 107 Y N 5.321 125.659 120.300 0.062 0.000 2.319 107 Y HA 0.355 4.907 4.550 0.003 0.000 0.328 107 Y C -1.972 173.977 175.900 0.082 0.000 1.133 107 Y CA -1.894 56.253 58.100 0.078 0.000 1.265 107 Y CB 0.598 39.117 38.460 0.099 0.000 1.218 107 Y HN 0.556 nan 8.280 nan 0.000 0.508 108 P HA -0.027 nan 4.420 nan 0.000 0.260 108 P C -0.360 176.954 177.300 0.023 0.000 1.207 108 P CA 0.382 63.363 63.100 -0.198 0.000 0.780 108 P CB 0.424 31.899 31.700 -0.376 0.000 0.789 109 L N 2.868 124.154 121.223 0.106 0.000 2.627 109 L HA 0.032 4.373 4.340 0.002 0.000 0.233 109 L C 1.134 178.107 176.870 0.173 0.000 1.144 109 L CA 1.263 56.211 54.840 0.180 0.000 0.892 109 L CB -0.842 41.310 42.059 0.154 0.000 1.039 109 L HN 0.348 nan 8.230 nan 0.000 0.442 110 D N -1.837 118.638 120.400 0.125 0.000 2.500 110 D HA 0.088 4.729 4.640 0.002 0.000 0.217 110 D C 0.721 177.150 176.300 0.216 0.000 1.159 110 D CA -0.214 53.882 54.000 0.161 0.000 0.828 110 D CB -0.002 40.847 40.800 0.082 0.000 1.039 110 D HN 0.225 nan 8.370 nan 0.000 0.512 111 I N -1.247 119.384 120.570 0.102 0.000 3.004 111 I HA 0.339 4.511 4.170 0.002 0.000 0.287 111 I C 0.519 176.766 176.117 0.216 0.000 1.144 111 I CA -0.454 60.852 61.300 0.010 0.000 1.353 111 I CB 0.551 38.326 38.000 -0.376 0.000 1.417 111 I HN -0.133 nan 8.210 nan 0.000 0.602 112 H N -0.374 118.699 119.070 0.005 0.000 1.719 112 H HA 0.109 4.667 4.556 0.003 0.000 0.154 112 H C 0.431 175.871 175.328 0.187 0.000 1.014 112 H CA -0.150 56.001 56.048 0.171 0.000 1.028 112 H CB -0.095 29.725 29.762 0.096 0.000 0.866 112 H HN 0.625 nan 8.280 nan 0.000 0.314 113 N N 2.140 120.964 118.700 0.206 0.000 2.225 113 N HA -0.103 4.638 4.740 0.002 0.000 0.257 113 N C 1.394 177.024 175.510 0.199 0.000 1.252 113 N CA 0.520 53.662 53.050 0.152 0.000 0.833 113 N CB 0.956 39.495 38.487 0.086 0.000 1.068 113 N HN 0.073 nan 8.380 nan 0.000 0.468 114 V N 3.755 123.788 119.914 0.198 0.000 2.219 114 V HA -0.296 3.826 4.120 0.002 0.000 0.248 114 V C 2.485 178.686 176.094 0.178 0.000 1.053 114 V CA 1.697 64.129 62.300 0.219 0.000 1.009 114 V CB -0.663 31.258 31.823 0.163 0.000 0.636 114 V HN 0.680 nan 8.190 nan 0.000 0.445 115 Q N -0.190 119.677 119.800 0.111 0.000 2.156 115 Q HA -0.295 4.047 4.340 0.002 0.000 0.211 115 Q C 2.024 178.068 176.000 0.073 0.000 0.995 115 Q CA 2.217 58.067 55.803 0.078 0.000 0.877 115 Q CB -0.856 27.913 28.738 0.052 0.000 0.920 115 Q HN 0.681 nan 8.270 nan 0.000 0.416 116 D N -0.447 119.983 120.400 0.049 0.000 2.106 116 D HA -0.165 4.476 4.640 0.002 0.000 0.191 116 D C 1.889 178.174 176.300 -0.024 0.000 0.997 116 D CA 1.185 55.167 54.000 -0.030 0.000 0.834 116 D CB -0.391 40.337 40.800 -0.120 0.000 0.956 116 D HN 0.424 nan 8.370 nan 0.000 0.448 117 H N -0.391 118.749 119.070 0.116 0.000 2.357 117 H HA -0.048 4.509 4.556 0.003 0.000 0.301 117 H C 2.237 177.665 175.328 0.168 0.000 1.082 117 H CA 0.542 56.709 56.048 0.199 0.000 1.342 117 H CB -0.241 29.643 29.762 0.203 0.000 1.389 117 H HN 0.095 nan 8.280 nan 0.000 0.511 118 L N 1.346 122.702 121.223 0.222 0.000 1.990 118 L HA -0.208 4.134 4.340 0.002 0.000 0.213 118 L C 2.465 179.406 176.870 0.118 0.000 1.072 118 L CA 1.701 56.620 54.840 0.131 0.000 0.755 118 L CB -0.562 41.547 42.059 0.082 0.000 0.889 118 L HN 0.120 nan 8.230 nan 0.000 0.432 119 K N -0.934 119.524 120.400 0.097 0.000 2.032 119 K HA -0.183 4.139 4.320 0.002 0.000 0.209 119 K C 2.036 178.696 176.600 0.100 0.000 1.048 119 K CA 1.362 57.694 56.287 0.076 0.000 0.927 119 K CB -0.190 32.336 32.500 0.042 0.000 0.712 119 K HN 0.260 nan 8.250 nan 0.000 0.441 120 E N 0.955 121.226 120.200 0.117 0.000 2.058 120 E HA -0.176 4.176 4.350 0.002 0.000 0.194 120 E C 2.172 178.955 176.600 0.305 0.000 0.997 120 E CA 1.100 57.592 56.400 0.153 0.000 0.801 120 E CB -0.235 29.496 29.700 0.052 0.000 0.746 120 E HN 0.300 nan 8.360 nan 0.000 0.450 121 L N 0.544 121.977 121.223 0.350 0.000 1.994 121 L HA -0.166 4.175 4.340 0.002 0.000 0.208 121 L C 2.645 179.675 176.870 0.266 0.000 1.071 121 L CA 1.138 56.175 54.840 0.328 0.000 0.745 121 L CB -0.675 41.497 42.059 0.189 0.000 0.892 121 L HN 0.062 nan 8.230 nan 0.000 0.431 122 A N 0.273 123.181 122.820 0.147 0.000 1.915 122 A HA -0.328 3.993 4.320 0.002 0.000 0.220 122 A C 1.914 179.589 177.584 0.150 0.000 1.198 122 A CA 2.507 54.612 52.037 0.113 0.000 0.647 122 A CB -0.789 18.261 19.000 0.083 0.000 0.825 122 A HN 0.423 nan 8.150 nan 0.000 0.456 123 D N -0.648 119.836 120.400 0.139 0.000 2.078 123 D HA -0.147 4.494 4.640 0.002 0.000 0.193 123 D C 2.275 178.650 176.300 0.124 0.000 0.990 123 D CA 1.473 55.541 54.000 0.113 0.000 0.827 123 D CB -0.415 40.439 40.800 0.090 0.000 0.975 123 D HN 0.441 nan 8.370 nan 0.000 0.451 124 R N -0.003 120.595 120.500 0.163 0.000 2.091 124 R HA -0.164 4.178 4.340 0.002 0.000 0.238 124 R C 2.411 178.743 176.300 0.053 0.000 1.136 124 R CA 0.862 57.028 56.100 0.111 0.000 0.959 124 R CB -1.114 29.271 30.300 0.142 0.000 0.856 124 R HN 0.359 nan 8.270 nan 0.000 0.437 125 Y N 1.467 121.763 120.300 -0.006 0.000 2.181 125 Y HA -0.149 4.403 4.550 0.002 0.000 0.288 125 Y C 2.763 178.628 175.900 -0.059 0.000 1.146 125 Y CA 1.342 59.410 58.100 -0.055 0.000 1.164 125 Y CB -0.659 37.781 38.460 -0.034 0.000 0.982 125 Y HN 0.142 nan 8.280 nan 0.000 0.515 126 A N -0.036 122.865 122.820 0.136 0.000 1.892 126 A HA -0.229 4.093 4.320 0.002 0.000 0.218 126 A C 2.145 179.739 177.584 0.016 0.000 1.188 126 A CA 2.090 54.167 52.037 0.066 0.000 0.631 126 A CB -1.081 17.959 19.000 0.068 0.000 0.822 126 A HN 0.375 nan 8.150 nan 0.000 0.447 127 I N -0.367 120.209 120.570 0.010 0.000 2.127 127 I HA -0.224 3.947 4.170 0.002 0.000 0.241 127 I C 2.487 178.576 176.117 -0.046 0.000 1.075 127 I CA 1.430 62.723 61.300 -0.012 0.000 1.334 127 I CB -0.541 37.455 38.000 -0.007 0.000 1.040 127 I HN 0.157 nan 8.210 nan 0.000 0.405 128 V N 0.562 120.413 119.914 -0.105 0.000 2.295 128 V HA -0.282 3.840 4.120 0.002 0.000 0.246 128 V C 2.646 178.652 176.094 -0.147 0.000 1.049 128 V CA 1.799 63.993 62.300 -0.176 0.000 1.024 128 V CB -1.451 30.133 31.823 -0.399 0.000 0.648 128 V HN 0.504 nan 8.190 nan 0.000 0.447 129 A N 0.799 123.539 122.820 -0.133 0.000 1.865 129 A HA -0.261 4.060 4.320 0.002 0.000 0.217 129 A C 2.093 179.644 177.584 -0.056 0.000 1.191 129 A CA 2.275 54.254 52.037 -0.097 0.000 0.623 129 A CB -0.750 18.217 19.000 -0.054 0.000 0.826 129 A HN 0.601 nan 8.150 nan 0.000 0.444 130 N N 0.105 118.785 118.700 -0.035 0.000 2.120 130 N HA -0.147 4.594 4.740 0.002 0.000 0.188 130 N C 1.525 177.025 175.510 -0.018 0.000 1.024 130 N CA 1.543 54.580 53.050 -0.022 0.000 0.852 130 N CB -0.517 37.963 38.487 -0.011 0.000 1.003 130 N HN 0.606 nan 8.380 nan 0.000 0.424 131 D N 0.978 121.369 120.400 -0.015 0.000 2.078 131 D HA -0.100 4.541 4.640 0.002 0.000 0.193 131 D C 1.952 178.257 176.300 0.008 0.000 0.990 131 D CA 0.612 54.611 54.000 -0.002 0.000 0.827 131 D CB -0.394 40.408 40.800 0.004 0.000 0.975 131 D HN -0.012 nan 8.370 nan 0.000 0.451 132 V N 0.679 120.607 119.914 0.023 0.000 2.392 132 V HA -0.214 3.908 4.120 0.002 0.000 0.249 132 V C 2.687 178.783 176.094 0.002 0.000 1.059 132 V CA 2.409 64.736 62.300 0.046 0.000 1.051 132 V CB -0.491 31.410 31.823 0.129 0.000 0.658 132 V HN 0.198 nan 8.190 nan 0.000 0.455 133 R N -0.198 120.292 120.500 -0.017 0.000 2.105 133 R HA -0.203 4.139 4.340 0.002 0.000 0.239 133 R C 2.366 178.652 176.300 -0.024 0.000 1.135 133 R CA 2.130 58.211 56.100 -0.031 0.000 0.967 133 R CB -0.237 30.040 30.300 -0.038 0.000 0.861 133 R HN 0.518 nan 8.270 nan 0.000 0.442 134 K N -0.361 120.030 120.400 -0.016 0.000 2.062 134 K HA -0.015 4.306 4.320 0.002 0.000 0.205 134 K C 2.105 178.698 176.600 -0.012 0.000 1.051 134 K CA 1.109 57.388 56.287 -0.013 0.000 0.941 134 K CB -0.134 32.361 32.500 -0.009 0.000 0.719 134 K HN 0.220 nan 8.250 nan 0.000 0.440 135 A N 1.774 124.589 122.820 -0.008 0.000 1.986 135 A HA -0.204 4.117 4.320 0.002 0.000 0.220 135 A C 2.064 179.637 177.584 -0.018 0.000 1.171 135 A CA 1.415 53.446 52.037 -0.010 0.000 0.640 135 A CB -0.825 18.173 19.000 -0.004 0.000 0.811 135 A HN 0.224 nan 8.150 nan 0.000 0.451 136 I N -0.506 120.051 120.570 -0.021 0.000 2.194 136 I HA -0.283 3.888 4.170 0.002 0.000 0.246 136 I C 2.680 178.783 176.117 -0.023 0.000 1.093 136 I CA 1.358 62.642 61.300 -0.026 0.000 1.355 136 I CB -0.779 37.203 38.000 -0.030 0.000 1.046 136 I HN 0.417 nan 8.210 nan 0.000 0.413 137 G N 1.205 109.993 108.800 -0.020 0.000 2.404 137 G HA2 -0.237 3.724 3.960 0.002 0.000 0.215 137 G HA3 -0.237 3.724 3.960 0.002 0.000 0.215 137 G C 1.392 176.282 174.900 -0.016 0.000 1.174 137 G CA 0.750 45.839 45.100 -0.018 0.000 0.780 137 G HN 0.641 nan 8.290 nan 0.000 0.537 138 E N 0.616 120.808 120.200 -0.014 0.000 2.516 138 E HA 0.316 4.667 4.350 0.002 0.000 0.199 138 E C 0.994 177.585 176.600 -0.014 0.000 1.069 138 E CA 0.230 56.623 56.400 -0.013 0.000 0.876 138 E CB -0.035 29.659 29.700 -0.010 0.000 0.843 138 E HN 0.281 nan 8.360 nan 0.000 0.530 139 A N 1.453 124.262 122.820 -0.017 0.000 2.310 139 A HA 0.234 4.556 4.320 0.002 0.000 0.300 139 A C 0.374 177.946 177.584 -0.019 0.000 1.269 139 A CA -0.663 51.362 52.037 -0.020 0.000 0.909 139 A CB 0.738 19.723 19.000 -0.025 0.000 1.144 139 A HN -0.016 nan 8.150 nan 0.000 0.540 140 K N 1.120 121.509 120.400 -0.017 0.000 2.186 140 K HA -0.001 4.321 4.320 0.002 0.000 0.202 140 K C 0.355 176.945 176.600 -0.017 0.000 1.052 140 K CA 0.820 57.098 56.287 -0.016 0.000 0.965 140 K CB 0.003 32.495 32.500 -0.013 0.000 0.746 140 K HN 0.789 nan 8.250 nan 0.000 0.457 141 D N 1.123 121.511 120.400 -0.020 0.000 2.358 141 D HA -0.029 4.612 4.640 0.002 0.000 0.258 141 D C 0.312 176.599 176.300 -0.022 0.000 1.223 141 D CA 0.152 54.139 54.000 -0.021 0.000 0.886 141 D CB 0.587 41.372 40.800 -0.024 0.000 1.120 141 D HN 0.005 nan 8.370 nan 0.000 0.482 142 D N 3.347 123.734 120.400 -0.020 0.000 2.126 142 D HA -0.200 4.442 4.640 0.002 0.000 0.190 142 D C 1.032 177.319 176.300 -0.022 0.000 1.001 142 D CA 1.200 55.188 54.000 -0.020 0.000 0.841 142 D CB 0.102 40.891 40.800 -0.018 0.000 0.949 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.103 120.489 120.400 -0.023 0.000 2.104 143 D HA -0.111 4.531 4.640 0.002 0.000 0.194 143 D C 2.096 178.379 176.300 -0.028 0.000 0.994 143 D CA 1.278 55.264 54.000 -0.024 0.000 0.830 143 D CB -0.631 40.153 40.800 -0.026 0.000 0.959 143 D HN 0.178 nan 8.370 nan 0.000 0.452 144 T N 0.594 115.129 114.554 -0.031 0.000 2.788 144 T HA -0.107 4.245 4.350 0.002 0.000 0.268 144 T C 1.995 176.673 174.700 -0.038 0.000 1.044 144 T CA 1.445 63.523 62.100 -0.037 0.000 1.139 144 T CB -0.293 68.553 68.868 -0.037 0.000 0.867 144 T HN 0.211 nan 8.240 nan 0.000 0.454 145 A N 1.599 124.400 122.820 -0.032 0.000 1.902 145 A HA -0.164 4.158 4.320 0.002 0.000 0.217 145 A C 2.083 179.648 177.584 -0.032 0.000 1.181 145 A CA 2.133 54.152 52.037 -0.031 0.000 0.623 145 A CB -0.914 18.070 19.000 -0.026 0.000 0.818 145 A HN 0.544 nan 8.150 nan 0.000 0.443 146 D N -0.245 120.138 120.400 -0.027 0.000 2.104 146 D HA -0.145 4.496 4.640 0.002 0.000 0.194 146 D C 1.740 178.026 176.300 -0.023 0.000 0.994 146 D CA 1.526 55.512 54.000 -0.024 0.000 0.830 146 D CB -0.217 40.572 40.800 -0.019 0.000 0.959 146 D HN 0.481 nan 8.370 nan 0.000 0.452 147 I N 0.063 120.618 120.570 -0.026 0.000 2.208 147 I HA -0.272 3.900 4.170 0.002 0.000 0.245 147 I C 2.226 178.319 176.117 -0.041 0.000 1.097 147 I CA 0.836 62.122 61.300 -0.024 0.000 1.363 147 I CB -0.256 37.720 38.000 -0.041 0.000 1.051 147 I HN 0.183 nan 8.210 nan 0.000 0.413 148 L N -0.244 120.945 121.223 -0.057 0.000 2.156 148 L HA -0.150 4.192 4.340 0.002 0.000 0.208 148 L C 2.570 179.400 176.870 -0.067 0.000 1.095 148 L CA 1.218 56.016 54.840 -0.070 0.000 0.770 148 L CB -0.915 41.110 42.059 -0.056 0.000 0.914 148 L HN 0.234 nan 8.230 nan 0.000 0.439 149 T N 0.112 114.635 114.554 -0.053 0.000 2.708 149 T HA -0.164 4.187 4.350 0.002 0.000 0.266 149 T C 2.097 176.755 174.700 -0.070 0.000 1.037 149 T CA 1.347 63.414 62.100 -0.056 0.000 1.146 149 T CB -0.264 68.580 68.868 -0.041 0.000 0.865 149 T HN 0.432 nan 8.240 nan 0.000 0.435 150 A N 1.528 124.322 122.820 -0.043 0.000 1.908 150 A HA 0.108 4.429 4.320 0.002 0.000 0.218 150 A C 2.641 180.146 177.584 -0.131 0.000 1.181 150 A CA 1.935 53.965 52.037 -0.010 0.000 0.627 150 A CB -1.129 17.920 19.000 0.083 0.000 0.818 150 A HN 0.517 nan 8.150 nan 0.000 0.445 151 A N -0.894 121.772 122.820 -0.258 0.000 1.873 151 A HA -0.090 4.231 4.320 0.002 0.000 0.215 151 A C 2.502 179.854 177.584 -0.386 0.000 1.186 151 A CA 2.163 53.812 52.037 -0.645 0.000 0.616 151 A CB -1.068 17.738 19.000 -0.323 0.000 0.823 151 A HN 0.601 nan 8.150 nan 0.000 0.442 152 S N -0.738 114.845 115.700 -0.195 0.000 2.370 152 S HA -0.241 4.230 4.470 0.002 0.000 0.226 152 S C 2.194 176.667 174.600 -0.212 0.000 1.033 152 S CA 1.814 59.919 58.200 -0.159 0.000 1.011 152 S CB -0.371 62.770 63.200 -0.098 0.000 0.852 152 S HN 0.555 nan 8.310 nan 0.000 0.457 153 R N 0.607 120.990 120.500 -0.195 0.000 2.103 153 R HA -0.106 4.236 4.340 0.002 0.000 0.242 153 R C 1.826 177.954 176.300 -0.287 0.000 1.142 153 R CA 2.107 58.096 56.100 -0.185 0.000 0.960 153 R CB -0.354 29.873 30.300 -0.122 0.000 0.858 153 R HN 0.395 nan 8.270 nan 0.000 0.439 154 D N -0.553 119.599 120.400 -0.413 0.000 2.123 154 D HA -0.096 4.545 4.640 0.002 0.000 0.200 154 D C 1.744 177.326 176.300 -1.197 0.000 0.976 154 D CA 0.623 54.162 54.000 -0.767 0.000 0.831 154 D CB -0.016 40.406 40.800 -0.630 0.000 0.974 154 D HN 0.102 nan 8.370 nan 0.000 0.469 155 L N 1.201 121.982 121.223 -0.737 0.000 2.042 155 L HA -0.174 4.167 4.340 0.002 0.000 0.210 155 L C 1.669 178.353 176.870 -0.311 0.000 1.076 155 L CA 1.692 56.233 54.840 -0.497 0.000 0.749 155 L CB -0.947 40.928 42.059 -0.308 0.000 0.893 155 L HN 0.023 nan 8.230 nan 0.000 0.432 156 D N -0.512 119.734 120.400 -0.256 0.000 2.144 156 D HA -0.200 4.441 4.640 0.002 0.000 0.199 156 D C 2.176 178.428 176.300 -0.080 0.000 0.984 156 D CA 0.986 54.909 54.000 -0.129 0.000 0.834 156 D CB 0.039 40.767 40.800 -0.119 0.000 0.955 156 D HN 0.272 nan 8.370 nan 0.000 0.465 157 K N -0.005 120.280 120.400 -0.193 0.000 2.025 157 K HA -0.100 4.221 4.320 0.002 0.000 0.207 157 K C 2.188 178.726 176.600 -0.104 0.000 1.049 157 K CA 0.841 57.075 56.287 -0.087 0.000 0.933 157 K CB -0.242 32.133 32.500 -0.207 0.000 0.714 157 K HN 0.162 nan 8.250 nan 0.000 0.438 158 F N 0.775 120.467 119.950 -0.430 0.000 2.075 158 F HA -0.257 4.271 4.527 0.002 0.000 0.297 158 F C 2.383 177.902 175.800 -0.468 0.000 1.113 158 F CA 0.041 57.547 58.000 -0.822 0.000 1.218 158 F CB -0.340 38.031 39.000 -1.048 0.000 0.984 158 F HN 0.116 nan 8.300 nan 0.000 0.472 159 L N 0.600 121.813 121.223 -0.018 0.000 1.990 159 L HA -0.266 4.075 4.340 0.002 0.000 0.213 159 L C 2.180 179.125 176.870 0.125 0.000 1.072 159 L CA 1.923 56.784 54.840 0.036 0.000 0.755 159 L CB -1.329 40.783 42.059 0.088 0.000 0.889 159 L HN 0.376 nan 8.230 nan 0.000 0.432 160 W N -0.214 121.087 121.300 0.002 0.000 2.318 160 W HA -0.293 4.367 4.660 0.002 0.000 0.313 160 W C 2.287 178.951 176.519 0.241 0.000 1.221 160 W CA 1.816 59.210 57.345 0.082 0.000 1.266 160 W CB -0.950 28.535 29.460 0.041 0.000 1.150 160 W HN 0.202 nan 8.180 nan 0.000 0.496 161 F N 0.512 120.285 119.950 -0.295 0.000 2.134 161 F HA -0.171 4.357 4.527 0.002 0.000 0.299 161 F C 2.403 178.091 175.800 -0.187 0.000 1.097 161 F CA 1.369 59.129 58.000 -0.401 0.000 1.264 161 F CB -1.359 37.577 39.000 -0.107 0.000 1.001 161 F HN -0.099 nan 8.300 nan 0.000 0.479 162 I N -0.281 120.345 120.570 0.094 0.000 2.113 162 I HA -0.294 3.878 4.170 0.002 0.000 0.238 162 I C 2.328 178.452 176.117 0.012 0.000 1.070 162 I CA 1.463 62.776 61.300 0.021 0.000 1.332 162 I CB -0.628 37.319 38.000 -0.088 0.000 1.044 162 I HN 0.114 nan 8.210 nan 0.000 0.402 163 E N 0.779 121.003 120.200 0.041 0.000 2.049 163 E HA -0.216 4.135 4.350 0.002 0.000 0.198 163 E C 2.245 178.871 176.600 0.044 0.000 1.007 163 E CA 1.820 58.258 56.400 0.065 0.000 0.809 163 E CB -0.145 29.629 29.700 0.124 0.000 0.749 163 E HN 0.360 nan 8.360 nan 0.000 0.450 164 S N 0.912 116.618 115.700 0.010 0.000 2.465 164 S HA -0.100 4.372 4.470 0.002 0.000 0.241 164 S C 1.387 175.949 174.600 -0.064 0.000 1.000 164 S CA 0.609 58.791 58.200 -0.030 0.000 0.964 164 S CB -0.143 62.952 63.200 -0.176 0.000 0.763 164 S HN 0.254 nan 8.310 nan 0.000 0.512 165 N N 0.622 119.280 118.700 -0.070 0.000 2.392 165 N HA 0.188 4.929 4.740 0.002 0.000 0.177 165 N C 0.115 175.613 175.510 -0.021 0.000 1.066 165 N CA 0.201 53.210 53.050 -0.068 0.000 0.895 165 N CB 0.209 38.645 38.487 -0.086 0.000 0.988 165 N HN 0.396 nan 8.380 nan 0.000 0.457 166 I N 3.068 123.639 120.570 0.002 0.000 2.436 166 I HA -0.023 4.148 4.170 0.002 0.000 0.289 166 I C 1.002 177.131 176.117 0.019 0.000 1.083 166 I CA -0.181 61.132 61.300 0.020 0.000 1.372 166 I CB 0.444 38.464 38.000 0.033 0.000 1.408 166 I HN 0.100 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440