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 1jre_1_F 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 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.104 62.100 0.006 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N 1.389 120.095 118.700 0.010 0.000 2.267 13 N HA 0.468 5.208 4.740 0.001 0.000 0.226 13 N C 0.041 175.560 175.510 0.015 0.000 1.314 13 N CA -0.708 52.350 53.050 0.013 0.000 0.887 13 N CB 0.789 39.286 38.487 0.016 0.000 1.120 13 N HN 0.373 nan 8.380 nan 0.000 0.440 14 L N -1.004 120.231 121.223 0.020 0.000 2.341 14 L HA 0.467 4.807 4.340 0.001 0.000 0.267 14 L C 0.079 176.970 176.870 0.035 0.000 1.022 14 L CA -1.343 53.509 54.840 0.020 0.000 0.844 14 L CB 0.612 42.678 42.059 0.012 0.000 1.436 14 L HN 0.409 nan 8.230 nan 0.000 0.483 15 L N 0.289 121.529 121.223 0.030 0.000 2.379 15 L HA 0.282 4.623 4.340 0.001 0.000 0.269 15 L C -0.317 176.596 176.870 0.071 0.000 1.084 15 L CA -0.256 54.614 54.840 0.050 0.000 0.802 15 L CB 0.807 42.882 42.059 0.027 0.000 1.175 15 L HN 0.439 nan 8.230 nan 0.000 0.448 16 Y N 1.496 121.794 120.300 -0.003 0.000 2.425 16 Y HA 0.320 4.871 4.550 0.001 0.000 0.331 16 Y C 0.253 176.151 175.900 -0.004 0.000 1.157 16 Y CA 0.248 58.346 58.100 -0.003 0.000 1.372 16 Y CB 0.869 39.327 38.460 -0.003 0.000 1.253 16 Y HN 0.634 nan 8.280 nan 0.000 0.536 17 T N 6.116 120.072 114.554 -0.998 0.000 3.012 17 T HA 0.324 4.674 4.350 0.001 0.000 0.330 17 T C 0.128 174.338 174.700 -0.816 0.000 1.321 17 T CA -0.847 60.760 62.100 -0.822 0.000 1.067 17 T CB 0.961 69.627 68.868 -0.336 0.000 1.235 17 T HN 0.800 nan 8.240 nan 0.000 0.479 18 R N 2.039 122.206 120.500 -0.554 0.000 2.346 18 R HA 0.088 4.429 4.340 0.001 0.000 0.199 18 R C 0.829 177.041 176.300 -0.147 0.000 1.015 18 R CA -0.113 55.836 56.100 -0.252 0.000 1.058 18 R CB -0.131 30.102 30.300 -0.111 0.000 0.921 18 R HN 0.383 nan 8.270 nan 0.000 0.475 19 N N 1.754 120.352 118.700 -0.171 0.000 2.438 19 N HA -0.092 4.649 4.740 0.001 0.000 0.267 19 N C 0.107 175.578 175.510 -0.065 0.000 1.222 19 N CA 0.390 53.380 53.050 -0.100 0.000 0.930 19 N CB 1.034 39.462 38.487 -0.098 0.000 1.083 19 N HN -0.005 nan 8.380 nan 0.000 0.476 20 D N 2.098 122.474 120.400 -0.040 0.000 2.265 20 D HA -0.084 4.556 4.640 0.001 0.000 0.208 20 D C 0.275 176.565 176.300 -0.017 0.000 0.977 20 D CA 0.610 54.597 54.000 -0.021 0.000 0.871 20 D CB 0.284 41.075 40.800 -0.016 0.000 0.925 20 D HN 0.286 nan 8.370 nan 0.000 0.485 21 V N 1.191 121.091 119.914 -0.023 0.000 2.694 21 V HA -0.042 4.078 4.120 0.001 0.000 0.306 21 V C 0.804 176.891 176.094 -0.011 0.000 1.054 21 V CA -0.191 62.098 62.300 -0.018 0.000 1.161 21 V CB 0.874 32.684 31.823 -0.023 0.000 0.916 21 V HN 0.260 nan 8.190 nan 0.000 0.490 22 S N 2.461 118.157 115.700 -0.006 0.000 2.549 22 S HA 0.039 4.509 4.470 0.001 0.000 0.286 22 S C 0.712 175.312 174.600 -0.000 0.000 1.314 22 S CA -0.347 57.853 58.200 -0.000 0.000 1.062 22 S CB 0.595 63.795 63.200 -0.000 0.000 0.865 22 S HN 0.732 nan 8.310 nan 0.000 0.498 23 D N 2.384 122.788 120.400 0.006 0.000 2.172 23 D HA -0.146 4.495 4.640 0.001 0.000 0.196 23 D C 1.990 178.292 176.300 0.003 0.000 0.999 23 D CA 1.799 55.803 54.000 0.008 0.000 0.856 23 D CB -0.403 40.406 40.800 0.015 0.000 0.934 23 D HN 0.609 nan 8.370 nan 0.000 0.453 24 S N -0.057 115.645 115.700 0.002 0.000 2.351 24 S HA -0.264 4.207 4.470 0.001 0.000 0.220 24 S C 1.955 176.553 174.600 -0.003 0.000 1.035 24 S CA 1.695 59.895 58.200 0.000 0.000 1.031 24 S CB -0.248 62.952 63.200 0.000 0.000 0.928 24 S HN 0.152 nan 8.310 nan 0.000 0.433 25 E N 0.956 121.153 120.200 -0.005 0.000 2.077 25 E HA -0.108 4.243 4.350 0.001 0.000 0.193 25 E C 2.067 178.661 176.600 -0.011 0.000 0.989 25 E CA 1.517 57.912 56.400 -0.008 0.000 0.800 25 E CB -0.220 29.474 29.700 -0.010 0.000 0.746 25 E HN 0.574 nan 8.360 nan 0.000 0.452 26 K N 0.291 120.685 120.400 -0.011 0.000 1.987 26 K HA -0.190 4.130 4.320 0.001 0.000 0.216 26 K C 2.257 178.850 176.600 -0.011 0.000 1.051 26 K CA 1.933 58.212 56.287 -0.013 0.000 0.942 26 K CB -0.227 32.266 32.500 -0.013 0.000 0.722 26 K HN 0.039 nan 8.250 nan 0.000 0.444 27 K N 0.405 120.801 120.400 -0.007 0.000 2.113 27 K HA -0.172 4.148 4.320 0.001 0.000 0.208 27 K C 2.233 178.829 176.600 -0.007 0.000 1.047 27 K CA 1.353 57.638 56.287 -0.005 0.000 0.928 27 K CB -0.202 32.297 32.500 -0.001 0.000 0.716 27 K HN 0.198 nan 8.250 nan 0.000 0.446 28 A N 0.942 123.758 122.820 -0.007 0.000 1.877 28 A HA -0.153 4.168 4.320 0.001 0.000 0.216 28 A C 2.267 179.844 177.584 -0.012 0.000 1.186 28 A CA 2.035 54.067 52.037 -0.008 0.000 0.620 28 A CB -0.948 18.047 19.000 -0.008 0.000 0.822 28 A HN 0.250 nan 8.150 nan 0.000 0.443 29 T N -0.105 114.440 114.554 -0.015 0.000 2.708 29 T HA -0.125 4.225 4.350 0.001 0.000 0.266 29 T C 1.885 176.572 174.700 -0.021 0.000 1.037 29 T CA 1.613 63.701 62.100 -0.020 0.000 1.146 29 T CB -0.574 68.280 68.868 -0.023 0.000 0.865 29 T HN 0.142 nan 8.240 nan 0.000 0.435 30 V N 1.801 121.704 119.914 -0.019 0.000 2.380 30 V HA -0.188 3.933 4.120 0.001 0.000 0.251 30 V C 2.667 178.752 176.094 -0.016 0.000 1.063 30 V CA 1.754 64.043 62.300 -0.019 0.000 1.055 30 V CB -0.555 31.259 31.823 -0.014 0.000 0.657 30 V HN 0.480 nan 8.190 nan 0.000 0.455 31 E N 0.023 120.216 120.200 -0.012 0.000 2.072 31 E HA -0.175 4.175 4.350 0.001 0.000 0.190 31 E C 2.160 178.755 176.600 -0.009 0.000 0.982 31 E CA 1.132 57.527 56.400 -0.008 0.000 0.803 31 E CB -0.136 29.561 29.700 -0.005 0.000 0.755 31 E HN 0.480 nan 8.360 nan 0.000 0.453 32 L N 0.880 122.095 121.223 -0.013 0.000 2.046 32 L HA -0.161 4.179 4.340 0.001 0.000 0.208 32 L C 2.241 179.099 176.870 -0.021 0.000 1.077 32 L CA 1.306 56.138 54.840 -0.014 0.000 0.747 32 L CB -0.768 41.281 42.059 -0.017 0.000 0.896 32 L HN 0.114 nan 8.230 nan 0.000 0.432 33 L N 0.109 121.313 121.223 -0.031 0.000 2.005 33 L HA -0.171 4.169 4.340 0.001 0.000 0.207 33 L C 2.439 179.284 176.870 -0.042 0.000 1.072 33 L CA 1.590 56.401 54.840 -0.049 0.000 0.744 33 L CB -1.513 40.514 42.059 -0.053 0.000 0.895 33 L HN 0.384 nan 8.230 nan 0.000 0.433 34 N N -0.507 118.178 118.700 -0.025 0.000 2.205 34 N HA -0.199 4.541 4.740 0.001 0.000 0.186 34 N C 1.975 177.487 175.510 0.002 0.000 1.015 34 N CA 0.926 53.968 53.050 -0.013 0.000 0.862 34 N CB -0.102 38.381 38.487 -0.006 0.000 0.986 34 N HN 0.340 nan 8.380 nan 0.000 0.429 35 R N 0.716 121.219 120.500 0.005 0.000 2.083 35 R HA -0.082 4.258 4.340 0.001 0.000 0.237 35 R C 2.133 178.461 176.300 0.047 0.000 1.137 35 R CA 1.163 57.276 56.100 0.021 0.000 0.951 35 R CB -0.001 30.309 30.300 0.017 0.000 0.851 35 R HN 0.274 nan 8.270 nan 0.000 0.434 36 Q N 0.039 119.863 119.800 0.040 0.000 2.046 36 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 36 Q C 2.320 178.387 176.000 0.112 0.000 0.975 36 Q CA 1.229 57.090 55.803 0.096 0.000 0.836 36 Q CB -0.506 28.207 28.738 -0.041 0.000 0.896 36 Q HN 0.198 nan 8.270 nan 0.000 0.428 37 V N 1.692 121.600 119.914 -0.010 0.000 2.278 37 V HA -0.285 3.835 4.120 0.001 0.000 0.251 37 V C 2.384 178.527 176.094 0.082 0.000 1.062 37 V CA 1.766 64.065 62.300 -0.001 0.000 1.038 37 V CB -0.639 31.171 31.823 -0.023 0.000 0.646 37 V HN 0.289 nan 8.190 nan 0.000 0.447 38 I N -0.678 119.934 120.570 0.069 0.000 2.226 38 I HA -0.303 3.867 4.170 0.001 0.000 0.245 38 I C 2.643 178.809 176.117 0.081 0.000 1.100 38 I CA 1.856 63.194 61.300 0.063 0.000 1.374 38 I CB -0.398 37.627 38.000 0.042 0.000 1.057 38 I HN 0.395 nan 8.210 nan 0.000 0.413 39 Q N 0.567 120.436 119.800 0.115 0.000 2.084 39 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 39 Q C 2.220 178.255 176.000 0.058 0.000 0.978 39 Q CA 1.855 57.707 55.803 0.082 0.000 0.844 39 Q CB -0.007 28.794 28.738 0.106 0.000 0.898 39 Q HN 0.330 nan 8.270 nan 0.000 0.426 40 F N 0.336 120.252 119.950 -0.056 0.000 2.128 40 F HA -0.132 4.396 4.527 0.001 0.000 0.295 40 F C 2.071 177.840 175.800 -0.051 0.000 1.100 40 F CA 0.910 58.875 58.000 -0.060 0.000 1.260 40 F CB -0.323 38.662 39.000 -0.025 0.000 1.009 40 F HN 0.077 nan 8.300 nan 0.000 0.476 41 I N -0.036 120.635 120.570 0.169 0.000 2.118 41 I HA -0.349 3.822 4.170 0.001 0.000 0.241 41 I C 2.237 178.368 176.117 0.025 0.000 1.070 41 I CA 2.011 63.359 61.300 0.081 0.000 1.327 41 I CB -0.488 37.550 38.000 0.063 0.000 1.034 41 I HN 0.101 nan 8.210 nan 0.000 0.405 42 D N 0.755 121.163 120.400 0.013 0.000 2.117 42 D HA -0.186 4.455 4.640 0.001 0.000 0.197 42 D C 2.201 178.461 176.300 -0.067 0.000 0.987 42 D CA 0.911 54.902 54.000 -0.015 0.000 0.829 42 D CB -0.053 40.744 40.800 -0.004 0.000 0.961 42 D HN 0.128 nan 8.370 nan 0.000 0.460 43 L N 0.548 121.698 121.223 -0.123 0.000 2.079 43 L HA -0.170 4.171 4.340 0.001 0.000 0.210 43 L C 2.201 178.954 176.870 -0.195 0.000 1.081 43 L CA 2.212 56.908 54.840 -0.239 0.000 0.752 43 L CB -1.083 40.705 42.059 -0.452 0.000 0.896 43 L HN 0.227 nan 8.230 nan 0.000 0.433 44 S N -0.558 115.070 115.700 -0.120 0.000 2.368 44 S HA -0.173 4.297 4.470 0.001 0.000 0.224 44 S C 2.076 176.602 174.600 -0.122 0.000 1.029 44 S CA 0.876 59.026 58.200 -0.084 0.000 0.988 44 S CB -0.699 62.489 63.200 -0.020 0.000 0.838 44 S HN 0.474 nan 8.310 nan 0.000 0.462 45 L N 0.836 122.000 121.223 -0.098 0.000 2.046 45 L HA -0.035 4.306 4.340 0.001 0.000 0.208 45 L C 2.631 179.389 176.870 -0.186 0.000 1.077 45 L CA 1.333 56.106 54.840 -0.111 0.000 0.747 45 L CB -0.613 41.424 42.059 -0.037 0.000 0.896 45 L HN 0.325 nan 8.230 nan 0.000 0.432 46 I N -0.681 119.778 120.570 -0.184 0.000 2.179 46 I HA -0.286 3.884 4.170 0.001 0.000 0.242 46 I C 2.494 178.372 176.117 -0.398 0.000 1.088 46 I CA 1.581 62.695 61.300 -0.309 0.000 1.357 46 I CB -0.607 37.250 38.000 -0.238 0.000 1.051 46 I HN 0.260 nan 8.210 nan 0.000 0.409 47 T N 0.334 114.749 114.554 -0.233 0.000 2.720 47 T HA -0.261 4.090 4.350 0.001 0.000 0.268 47 T C 1.943 176.445 174.700 -0.330 0.000 1.037 47 T CA 1.540 63.540 62.100 -0.167 0.000 1.144 47 T CB -0.208 68.650 68.868 -0.017 0.000 0.864 47 T HN 0.268 nan 8.240 nan 0.000 0.444 48 K N 0.338 120.461 120.400 -0.463 0.000 2.097 48 K HA -0.109 4.212 4.320 0.001 0.000 0.205 48 K C 2.524 178.533 176.600 -0.984 0.000 1.050 48 K CA 0.958 56.748 56.287 -0.827 0.000 0.938 48 K CB -0.050 31.905 32.500 -0.908 0.000 0.718 48 K HN 0.123 nan 8.250 nan 0.000 0.442 49 Q N 0.566 120.016 119.800 -0.583 0.000 2.030 49 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 49 Q C 1.751 177.653 176.000 -0.163 0.000 0.986 49 Q CA 2.256 57.919 55.803 -0.234 0.000 0.843 49 Q CB -0.436 28.203 28.738 -0.165 0.000 0.904 49 Q HN 0.339 nan 8.270 nan 0.000 0.420 50 A N -0.565 122.055 122.820 -0.333 0.000 1.902 50 A HA -0.236 4.085 4.320 0.001 0.000 0.217 50 A C 2.025 179.432 177.584 -0.296 0.000 1.181 50 A CA 1.906 53.721 52.037 -0.368 0.000 0.623 50 A CB -1.198 17.664 19.000 -0.230 0.000 0.818 50 A HN 0.728 nan 8.150 nan 0.000 0.443 51 H N -1.497 117.381 119.070 -0.321 0.000 2.289 51 H HA -0.228 4.329 4.556 0.001 0.000 0.296 51 H C 1.832 177.227 175.328 0.112 0.000 1.091 51 H CA 2.595 58.505 56.048 -0.231 0.000 1.274 51 H CB -0.262 29.206 29.762 -0.490 0.000 1.364 51 H HN 0.624 nan 8.280 nan 0.000 0.490 52 W N 0.612 121.915 121.300 0.004 0.000 2.381 52 W HA 0.006 4.666 4.660 0.001 0.000 0.301 52 W C 1.223 177.770 176.519 0.047 0.000 1.205 52 W CA 0.702 58.058 57.345 0.018 0.000 1.285 52 W CB -0.698 28.805 29.460 0.073 0.000 1.133 52 W HN 0.341 nan 8.180 nan 0.000 0.521 53 N N 0.445 119.314 118.700 0.282 0.000 2.295 53 N HA 0.063 4.803 4.740 0.001 0.000 0.221 53 N C 0.359 176.029 175.510 0.266 0.000 1.129 53 N CA 0.226 53.441 53.050 0.275 0.000 0.836 53 N CB -0.103 38.600 38.487 0.360 0.000 1.040 53 N HN 0.229 nan 8.380 nan 0.000 0.494 54 M N -0.492 119.203 119.600 0.158 0.000 2.444 54 M HA 0.554 5.035 4.480 0.001 0.000 0.319 54 M C -0.402 176.015 176.300 0.196 0.000 1.183 54 M CA -0.400 55.055 55.300 0.259 0.000 1.032 54 M CB 1.720 34.449 32.600 0.216 0.000 1.569 54 M HN -0.234 nan 8.290 nan 0.000 0.468 55 R N 0.219 120.820 120.500 0.167 0.000 2.734 55 R HA 0.866 5.207 4.340 0.001 0.000 0.271 55 R C -0.685 175.653 176.300 0.063 0.000 1.021 55 R CA -0.356 55.705 56.100 -0.065 0.000 0.893 55 R CB 2.213 32.439 30.300 -0.124 0.000 1.244 55 R HN 1.186 nan 8.270 nan 0.000 0.464 56 G N 0.228 109.035 108.800 0.011 0.000 2.362 56 G HA2 0.232 4.192 3.960 0.001 0.000 0.517 56 G HA3 0.232 4.192 3.960 0.001 0.000 0.517 56 G C -1.196 173.761 174.900 0.094 0.000 1.256 56 G CA -0.574 44.559 45.100 0.056 0.000 1.027 56 G HN 0.772 nan 8.290 nan 0.000 0.491 57 A N -0.219 122.645 122.820 0.073 0.000 2.511 57 A HA 0.519 4.839 4.320 0.001 0.000 0.242 57 A C 1.241 178.875 177.584 0.083 0.000 1.069 57 A CA 1.699 53.775 52.037 0.066 0.000 0.763 57 A CB -0.225 18.800 19.000 0.042 0.000 1.001 57 A HN 2.600 nan 8.150 nan 0.000 0.498 58 N N 0.197 118.938 118.700 0.069 0.000 2.754 58 N HA -0.240 4.501 4.740 0.001 0.000 0.248 58 N C -0.087 175.456 175.510 0.054 0.000 1.093 58 N CA 1.415 54.487 53.050 0.037 0.000 0.699 58 N CB -1.859 36.630 38.487 0.003 0.000 1.016 58 N HN 0.776 nan 8.380 nan 0.000 0.552 59 F N 0.489 120.428 119.950 -0.019 0.000 2.022 59 F HA -0.010 4.517 4.527 0.001 0.000 0.293 59 F C 2.112 177.904 175.800 -0.013 0.000 1.142 59 F CA 1.561 59.550 58.000 -0.019 0.000 1.177 59 F CB -0.613 38.360 39.000 -0.045 0.000 0.982 59 F HN 0.174 nan 8.300 nan 0.000 0.473 60 I N 1.484 121.778 120.570 -0.459 0.000 2.145 60 I HA -0.334 3.836 4.170 0.001 0.000 0.244 60 I C 2.416 178.326 176.117 -0.344 0.000 1.075 60 I CA 1.865 62.847 61.300 -0.530 0.000 1.332 60 I CB -1.228 36.701 38.000 -0.117 0.000 1.033 60 I HN 0.342 nan 8.210 nan 0.000 0.410 61 A N -0.750 121.938 122.820 -0.220 0.000 1.877 61 A HA -0.148 4.173 4.320 0.001 0.000 0.216 61 A C 2.383 179.822 177.584 -0.241 0.000 1.186 61 A CA 2.176 54.093 52.037 -0.199 0.000 0.620 61 A CB -1.223 17.682 19.000 -0.158 0.000 0.822 61 A HN 0.333 nan 8.150 nan 0.000 0.443 62 V N -0.514 119.265 119.914 -0.225 0.000 2.427 62 V HA -0.242 3.878 4.120 0.001 0.000 0.248 62 V C 2.422 178.376 176.094 -0.234 0.000 1.051 62 V CA 2.388 64.560 62.300 -0.214 0.000 1.048 62 V CB -1.027 30.727 31.823 -0.114 0.000 0.666 62 V HN 0.848 nan 8.190 nan 0.000 0.456 63 H N 1.127 119.943 119.070 -0.423 0.000 2.289 63 H HA -0.215 4.341 4.556 0.001 0.000 0.296 63 H C 2.271 177.508 175.328 -0.151 0.000 1.091 63 H CA 2.542 58.356 56.048 -0.390 0.000 1.274 63 H CB -0.045 29.155 29.762 -0.938 0.000 1.364 63 H HN 0.534 nan 8.280 nan 0.000 0.490 64 E N -0.230 119.831 120.200 -0.231 0.000 2.106 64 E HA -0.166 4.184 4.350 0.001 0.000 0.192 64 E C 2.398 178.763 176.600 -0.392 0.000 0.984 64 E CA 0.936 57.177 56.400 -0.265 0.000 0.806 64 E CB -0.142 29.456 29.700 -0.169 0.000 0.750 64 E HN 0.565 nan 8.360 nan 0.000 0.458 65 M N 0.974 120.307 119.600 -0.444 0.000 2.149 65 M HA -0.191 4.290 4.480 0.001 0.000 0.261 65 M C 1.973 177.640 176.300 -1.055 0.000 1.064 65 M CA 1.472 56.369 55.300 -0.671 0.000 1.102 65 M CB 0.012 32.240 32.600 -0.619 0.000 1.369 65 M HN 0.116 nan 8.290 nan 0.000 0.408 66 L N -0.283 120.471 121.223 -0.781 0.000 2.083 66 L HA -0.236 4.104 4.340 0.001 0.000 0.209 66 L C 2.364 178.851 176.870 -0.639 0.000 1.083 66 L CA 1.311 55.730 54.840 -0.702 0.000 0.752 66 L CB -1.116 40.730 42.059 -0.356 0.000 0.899 66 L HN 0.430 nan 8.230 nan 0.000 0.433 67 D N 0.410 120.410 120.400 -0.667 0.000 2.123 67 D HA -0.170 4.470 4.640 0.001 0.000 0.196 67 D C 2.017 178.076 176.300 -0.402 0.000 0.992 67 D CA 1.614 55.250 54.000 -0.606 0.000 0.833 67 D CB 0.121 40.593 40.800 -0.545 0.000 0.954 67 D HN 0.328 nan 8.370 nan 0.000 0.455 68 G N -0.135 108.407 108.800 -0.431 0.000 2.440 68 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 68 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 68 G C 1.487 176.279 174.900 -0.181 0.000 1.154 68 G CA 0.442 45.371 45.100 -0.285 0.000 0.767 68 G HN 0.201 nan 8.290 nan 0.000 0.552 69 F N 0.869 120.568 119.950 -0.419 0.000 2.095 69 F HA 0.027 4.555 4.527 0.001 0.000 0.298 69 F C 2.629 178.312 175.800 -0.196 0.000 1.104 69 F CA 0.908 58.552 58.000 -0.593 0.000 1.232 69 F CB -1.048 37.566 39.000 -0.644 0.000 0.987 69 F HN 0.076 nan 8.300 nan 0.000 0.475 70 R N 0.140 120.642 120.500 0.004 0.000 2.094 70 R HA -0.198 4.143 4.340 0.001 0.000 0.239 70 R C 2.147 178.466 176.300 0.032 0.000 1.137 70 R CA 2.406 58.498 56.100 -0.014 0.000 0.943 70 R CB -0.687 29.528 30.300 -0.142 0.000 0.850 70 R HN 0.237 nan 8.270 nan 0.000 0.433 71 T N 0.574 115.128 114.554 -0.000 0.000 2.635 71 T HA -0.219 4.132 4.350 0.001 0.000 0.267 71 T C 1.794 176.546 174.700 0.086 0.000 1.040 71 T CA 1.742 63.856 62.100 0.024 0.000 1.156 71 T CB -0.392 68.477 68.868 0.001 0.000 0.863 71 T HN 0.516 nan 8.240 nan 0.000 0.430 72 A N 0.944 123.870 122.820 0.176 0.000 1.902 72 A HA 0.001 4.322 4.320 0.001 0.000 0.217 72 A C 2.218 180.004 177.584 0.337 0.000 1.181 72 A CA 1.121 53.319 52.037 0.269 0.000 0.623 72 A CB -0.781 18.567 19.000 0.579 0.000 0.818 72 A HN 0.331 nan 8.150 nan 0.000 0.443 73 L N 0.028 121.487 121.223 0.393 0.000 1.989 73 L HA -0.182 4.159 4.340 0.001 0.000 0.211 73 L C 2.429 179.495 176.870 0.327 0.000 1.071 73 L CA 1.759 56.857 54.840 0.430 0.000 0.749 73 L CB -0.750 41.468 42.059 0.264 0.000 0.890 73 L HN 0.434 nan 8.230 nan 0.000 0.431 74 I N -1.837 118.839 120.570 0.175 0.000 2.286 74 I HA -0.366 3.804 4.170 0.001 0.000 0.248 74 I C 2.774 178.922 176.117 0.052 0.000 1.115 74 I CA 1.104 62.464 61.300 0.100 0.000 1.392 74 I CB -0.502 37.529 38.000 0.053 0.000 1.065 74 I HN 0.451 nan 8.210 nan 0.000 0.418 75 C N 0.858 120.167 119.300 0.016 0.000 2.432 75 C HA -0.196 4.265 4.460 0.001 0.000 0.277 75 C C 2.943 177.868 174.990 -0.108 0.000 1.249 75 C CA 1.114 60.084 59.018 -0.079 0.000 1.725 75 C CB -1.138 26.506 27.740 -0.161 0.000 2.028 75 C HN 0.468 nan 8.230 nan 0.000 0.477 76 H N 0.303 119.385 119.070 0.020 0.000 2.299 76 H HA -0.096 4.461 4.556 0.001 0.000 0.302 76 H C 2.349 177.547 175.328 -0.217 0.000 1.078 76 H CA 1.923 57.921 56.048 -0.084 0.000 1.323 76 H CB -1.039 28.699 29.762 -0.039 0.000 1.381 76 H HN 0.570 nan 8.280 nan 0.000 0.498 77 L N 0.624 121.811 121.223 -0.060 0.000 1.997 77 L HA -0.265 4.076 4.340 0.001 0.000 0.216 77 L C 2.576 179.390 176.870 -0.094 0.000 1.074 77 L CA 1.955 56.710 54.840 -0.141 0.000 0.763 77 L CB -0.495 41.593 42.059 0.049 0.000 0.890 77 L HN 0.231 nan 8.230 nan 0.000 0.434 78 A N -1.078 121.716 122.820 -0.043 0.000 1.930 78 A HA -0.178 4.143 4.320 0.001 0.000 0.217 78 A C 2.183 179.736 177.584 -0.051 0.000 1.175 78 A CA 2.110 54.124 52.037 -0.038 0.000 0.627 78 A CB -1.014 17.971 19.000 -0.024 0.000 0.815 78 A HN 0.580 nan 8.150 nan 0.000 0.443 79 T N 0.188 114.707 114.554 -0.058 0.000 2.746 79 T HA -0.135 4.216 4.350 0.001 0.000 0.267 79 T C 1.944 176.604 174.700 -0.068 0.000 1.039 79 T CA 1.767 63.834 62.100 -0.054 0.000 1.142 79 T CB -0.307 68.538 68.868 -0.039 0.000 0.866 79 T HN 0.470 nan 8.240 nan 0.000 0.444 80 M N 1.006 120.542 119.600 -0.106 0.000 2.077 80 M HA 0.019 4.499 4.480 0.001 0.000 0.261 80 M C 2.951 179.199 176.300 -0.087 0.000 1.070 80 M CA 1.560 56.787 55.300 -0.122 0.000 1.125 80 M CB -0.594 31.880 32.600 -0.210 0.000 1.339 80 M HN 0.289 nan 8.290 nan 0.000 0.409 81 A N 0.510 123.281 122.820 -0.081 0.000 1.892 81 A HA -0.227 4.093 4.320 0.001 0.000 0.218 81 A C 1.938 179.496 177.584 -0.042 0.000 1.188 81 A CA 2.111 54.117 52.037 -0.053 0.000 0.631 81 A CB -0.889 18.087 19.000 -0.040 0.000 0.822 81 A HN 0.563 nan 8.150 nan 0.000 0.447 82 E N -1.392 118.783 120.200 -0.042 0.000 2.204 82 E HA -0.182 4.168 4.350 0.001 0.000 0.194 82 E C 2.224 178.802 176.600 -0.037 0.000 0.989 82 E CA 0.908 57.287 56.400 -0.035 0.000 0.824 82 E CB -0.040 29.641 29.700 -0.032 0.000 0.756 82 E HN 0.449 nan 8.360 nan 0.000 0.477 83 R N 1.082 121.556 120.500 -0.043 0.000 2.092 83 R HA -0.028 4.312 4.340 0.001 0.000 0.231 83 R C 1.870 178.147 176.300 -0.040 0.000 1.119 83 R CA 1.526 57.601 56.100 -0.042 0.000 0.970 83 R CB -0.659 29.612 30.300 -0.047 0.000 0.864 83 R HN 0.122 nan 8.270 nan 0.000 0.440 84 A N -0.123 122.673 122.820 -0.040 0.000 1.858 84 A HA -0.107 4.214 4.320 0.001 0.000 0.216 84 A C 2.304 179.870 177.584 -0.030 0.000 1.190 84 A CA 1.867 53.884 52.037 -0.034 0.000 0.617 84 A CB -0.867 18.114 19.000 -0.032 0.000 0.827 84 A HN 0.163 nan 8.150 nan 0.000 0.443 85 V N -0.105 119.791 119.914 -0.029 0.000 2.469 85 V HA -0.325 3.796 4.120 0.001 0.000 0.251 85 V C 2.592 178.666 176.094 -0.034 0.000 1.064 85 V CA 2.288 64.572 62.300 -0.027 0.000 1.066 85 V CB -0.934 30.874 31.823 -0.024 0.000 0.667 85 V HN 0.646 nan 8.190 nan 0.000 0.461 86 Q N -0.561 119.216 119.800 -0.038 0.000 2.167 86 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 86 Q C 1.973 177.941 176.000 -0.053 0.000 0.970 86 Q CA 1.167 56.942 55.803 -0.046 0.000 0.855 86 Q CB -0.100 28.612 28.738 -0.043 0.000 0.911 86 Q HN 0.550 nan 8.270 nan 0.000 0.438 87 L N -1.158 120.038 121.223 -0.044 0.000 2.591 87 L HA 0.154 4.495 4.340 0.001 0.000 0.228 87 L C 1.048 177.894 176.870 -0.040 0.000 1.133 87 L CA 0.463 55.277 54.840 -0.043 0.000 0.880 87 L CB 0.114 42.152 42.059 -0.034 0.000 1.033 87 L HN 0.449 nan 8.230 nan 0.000 0.450 88 G N -0.695 108.081 108.800 -0.040 0.000 2.179 88 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 88 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 88 G C 0.579 175.470 174.900 -0.014 0.000 0.990 88 G CA -0.254 44.828 45.100 -0.029 0.000 0.646 88 G HN 0.484 nan 8.290 nan 0.000 0.517 89 G N -1.041 107.750 108.800 -0.016 0.000 2.508 89 G HA2 0.590 4.551 3.960 0.001 0.000 0.278 89 G HA3 0.590 4.551 3.960 0.001 0.000 0.278 89 G C -0.411 174.484 174.900 -0.009 0.000 1.389 89 G CA 0.191 45.285 45.100 -0.010 0.000 1.050 89 G HN 1.018 nan 8.290 nan 0.000 0.522 90 V N 0.441 120.351 119.914 -0.006 0.000 2.443 90 V HA 0.576 4.696 4.120 0.001 0.000 0.293 90 V C 0.468 176.558 176.094 -0.006 0.000 1.021 90 V CA -0.775 61.522 62.300 -0.004 0.000 0.848 90 V CB 1.030 32.853 31.823 0.001 0.000 0.998 90 V HN 1.054 nan 8.190 nan 0.000 0.424 91 A N 6.590 129.405 122.820 -0.009 0.000 2.450 91 A HA 0.681 5.001 4.320 0.001 0.000 0.255 91 A C -0.406 177.176 177.584 -0.003 0.000 1.096 91 A CA -0.007 52.023 52.037 -0.010 0.000 0.778 91 A CB 0.039 19.030 19.000 -0.015 0.000 1.031 91 A HN 0.811 nan 8.150 nan 0.000 0.494 92 L N 2.935 124.158 121.223 -0.001 0.000 2.280 92 L HA 0.609 4.950 4.340 0.001 0.000 0.287 92 L C 0.962 177.837 176.870 0.009 0.000 1.023 92 L CA -0.086 54.758 54.840 0.005 0.000 0.819 92 L CB 1.846 43.909 42.059 0.007 0.000 1.212 92 L HN 0.871 nan 8.230 nan 0.000 0.420 93 G N 0.619 109.426 108.800 0.012 0.000 4.765 93 G HA2 0.091 4.052 3.960 0.001 0.000 0.276 93 G HA3 0.091 4.052 3.960 0.001 0.000 0.276 93 G C 0.241 175.153 174.900 0.021 0.000 0.986 93 G CA -0.036 45.074 45.100 0.018 0.000 0.755 93 G HN 0.518 nan 8.290 nan 0.000 0.391 94 T N -2.951 111.614 114.554 0.019 0.000 2.899 94 T HA 0.331 4.681 4.350 0.001 0.000 0.295 94 T C 1.504 176.218 174.700 0.025 0.000 1.033 94 T CA 0.614 62.726 62.100 0.021 0.000 1.084 94 T CB 1.907 70.786 68.868 0.019 0.000 0.979 94 T HN -0.064 nan 8.240 nan 0.000 0.532 95 T N 1.045 115.615 114.554 0.027 0.000 2.737 95 T HA -0.191 4.160 4.350 0.001 0.000 0.269 95 T C 2.011 176.728 174.700 0.028 0.000 1.040 95 T CA 1.984 64.102 62.100 0.031 0.000 1.142 95 T CB -0.493 68.396 68.868 0.034 0.000 0.861 95 T HN 0.737 nan 8.240 nan 0.000 0.456 96 Q N 0.466 120.281 119.800 0.025 0.000 2.050 96 Q HA -0.030 4.311 4.340 0.001 0.000 0.202 96 Q C 2.465 178.478 176.000 0.021 0.000 0.980 96 Q CA 1.265 57.082 55.803 0.023 0.000 0.840 96 Q CB -1.195 27.555 28.738 0.020 0.000 0.898 96 Q HN 0.503 nan 8.270 nan 0.000 0.424 97 V N 1.737 121.663 119.914 0.020 0.000 2.407 97 V HA -0.209 3.911 4.120 0.001 0.000 0.248 97 V C 2.463 178.570 176.094 0.022 0.000 1.055 97 V CA 1.161 63.473 62.300 0.019 0.000 1.049 97 V CB -0.497 31.337 31.823 0.017 0.000 0.662 97 V HN 0.238 nan 8.190 nan 0.000 0.455 98 I N 0.852 121.437 120.570 0.025 0.000 2.202 98 I HA -0.187 3.984 4.170 0.001 0.000 0.242 98 I C 2.306 178.440 176.117 0.027 0.000 1.091 98 I CA 1.878 63.194 61.300 0.027 0.000 1.368 98 I CB -1.559 36.459 38.000 0.030 0.000 1.058 98 I HN 0.415 nan 8.210 nan 0.000 0.410 99 N N 0.424 119.140 118.700 0.028 0.000 2.381 99 N HA -0.155 4.585 4.740 0.001 0.000 0.182 99 N C 1.823 177.348 175.510 0.025 0.000 1.025 99 N CA 1.146 54.213 53.050 0.029 0.000 0.888 99 N CB 0.025 38.530 38.487 0.030 0.000 0.965 99 N HN 0.180 nan 8.380 nan 0.000 0.438 100 S N -1.182 114.531 115.700 0.022 0.000 2.548 100 S HA 0.189 4.660 4.470 0.001 0.000 0.215 100 S C 0.858 175.469 174.600 0.018 0.000 0.976 100 S CA 0.317 58.528 58.200 0.019 0.000 0.908 100 S CB 0.074 63.284 63.200 0.017 0.000 0.781 100 S HN 0.317 nan 8.310 nan 0.000 0.519 101 K N 0.299 120.711 120.400 0.019 0.000 2.608 101 K HA 0.100 4.421 4.320 0.001 0.000 0.209 101 K C -0.105 176.506 176.600 0.019 0.000 1.369 101 K CA -0.030 56.268 56.287 0.018 0.000 1.029 101 K CB 0.775 33.285 32.500 0.017 0.000 1.139 101 K HN 0.175 nan 8.250 nan 0.000 0.623 102 T N 3.787 118.354 114.554 0.021 0.000 2.829 102 T HA 0.074 4.424 4.350 0.001 0.000 0.293 102 T C -1.478 173.232 174.700 0.017 0.000 0.970 102 T CA -1.019 61.093 62.100 0.020 0.000 1.168 102 T CB 0.634 69.516 68.868 0.023 0.000 0.911 102 T HN 0.029 nan 8.240 nan 0.000 0.535 103 P HA 0.184 nan 4.420 nan 0.000 0.249 103 P C -0.145 177.160 177.300 0.009 0.000 1.229 103 P CA 0.083 63.189 63.100 0.010 0.000 0.788 103 P CB 0.197 31.901 31.700 0.006 0.000 1.072 104 L N 0.499 121.728 121.223 0.011 0.000 2.275 104 L HA 0.353 4.693 4.340 0.001 0.000 0.288 104 L C 0.825 177.719 176.870 0.040 0.000 1.046 104 L CA -1.073 53.779 54.840 0.020 0.000 0.805 104 L CB 1.250 43.315 42.059 0.010 0.000 1.193 104 L HN -0.183 nan 8.230 nan 0.000 0.426 105 K N 2.270 122.698 120.400 0.046 0.000 2.472 105 K HA -0.008 4.312 4.320 0.001 0.000 0.280 105 K C 0.393 177.037 176.600 0.073 0.000 1.028 105 K CA 0.032 56.347 56.287 0.046 0.000 1.045 105 K CB 0.600 33.120 32.500 0.034 0.000 0.902 105 K HN 0.572 nan 8.250 nan 0.000 0.478 106 S N 4.028 119.766 115.700 0.063 0.000 2.702 106 S HA -0.159 4.311 4.470 0.001 0.000 0.314 106 S C -0.578 174.088 174.600 0.111 0.000 1.244 106 S CA -0.200 58.053 58.200 0.087 0.000 1.058 106 S CB -0.059 63.177 63.200 0.060 0.000 0.783 106 S HN 0.462 nan 8.310 nan 0.000 0.503 107 Y N 7.412 127.734 120.300 0.038 0.000 2.425 107 Y HA 0.314 4.864 4.550 0.001 0.000 0.331 107 Y C -1.607 174.319 175.900 0.044 0.000 1.157 107 Y CA -1.784 56.346 58.100 0.049 0.000 1.372 107 Y CB 0.543 39.045 38.460 0.070 0.000 1.253 107 Y HN 0.541 nan 8.280 nan 0.000 0.536 108 P HA 0.020 nan 4.420 nan 0.000 0.267 108 P C -0.255 177.001 177.300 -0.075 0.000 1.205 108 P CA 0.340 63.306 63.100 -0.224 0.000 0.765 108 P CB 0.888 32.377 31.700 -0.352 0.000 0.828 109 L N 2.075 123.304 121.223 0.010 0.000 2.653 109 L HA 0.114 4.455 4.340 0.001 0.000 0.231 109 L C 1.214 178.082 176.870 -0.003 0.000 1.153 109 L CA 0.250 55.136 54.840 0.077 0.000 0.933 109 L CB -0.399 41.721 42.059 0.100 0.000 1.175 109 L HN 0.399 nan 8.230 nan 0.000 0.473 110 D N 0.587 120.924 120.400 -0.104 0.000 2.469 110 D HA 0.070 4.711 4.640 0.001 0.000 0.213 110 D C 0.719 176.777 176.300 -0.404 0.000 1.135 110 D CA -0.185 53.711 54.000 -0.172 0.000 0.834 110 D CB 0.294 41.047 40.800 -0.079 0.000 1.009 110 D HN 0.379 nan 8.370 nan 0.000 0.507 111 I N -1.666 118.645 120.570 -0.431 0.000 2.612 111 I HA 0.333 4.503 4.170 0.001 0.000 0.295 111 I C 0.486 176.230 176.117 -0.622 0.000 1.011 111 I CA -0.491 60.510 61.300 -0.497 0.000 1.326 111 I CB 1.091 38.781 38.000 -0.517 0.000 1.427 111 I HN -0.220 nan 8.210 nan 0.000 0.537 112 H N 1.517 120.576 119.070 -0.018 0.000 2.998 112 H HA 0.176 4.733 4.556 0.001 0.000 0.223 112 H C 0.231 175.677 175.328 0.196 0.000 0.906 112 H CA -0.237 55.910 56.048 0.166 0.000 1.014 112 H CB 0.035 29.854 29.762 0.095 0.000 1.389 112 H HN 0.654 nan 8.280 nan 0.000 0.467 113 N N 2.237 121.050 118.700 0.187 0.000 2.454 113 N HA -0.053 4.687 4.740 0.001 0.000 0.254 113 N C 1.451 177.091 175.510 0.216 0.000 1.228 113 N CA 0.183 53.329 53.050 0.160 0.000 0.900 113 N CB 1.676 40.211 38.487 0.080 0.000 1.089 113 N HN -0.143 nan 8.380 nan 0.000 0.449 114 V N 3.405 123.452 119.914 0.221 0.000 2.282 114 V HA -0.271 3.850 4.120 0.001 0.000 0.249 114 V C 2.414 178.612 176.094 0.174 0.000 1.057 114 V CA 1.643 64.081 62.300 0.229 0.000 1.032 114 V CB -0.496 31.431 31.823 0.174 0.000 0.645 114 V HN 0.680 nan 8.190 nan 0.000 0.447 115 Q N -0.430 119.436 119.800 0.110 0.000 2.135 115 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 115 Q C 2.059 178.097 176.000 0.064 0.000 0.981 115 Q CA 1.667 57.515 55.803 0.075 0.000 0.856 115 Q CB -0.603 28.165 28.738 0.049 0.000 0.902 115 Q HN 0.673 nan 8.270 nan 0.000 0.425 116 D N -0.213 120.208 120.400 0.035 0.000 2.084 116 D HA -0.151 4.489 4.640 0.001 0.000 0.194 116 D C 1.906 178.194 176.300 -0.021 0.000 0.990 116 D CA 1.019 54.992 54.000 -0.044 0.000 0.826 116 D CB -0.291 40.420 40.800 -0.148 0.000 0.971 116 D HN 0.362 nan 8.370 nan 0.000 0.453 117 H N 0.126 119.256 119.070 0.100 0.000 2.319 117 H HA -0.091 4.466 4.556 0.001 0.000 0.299 117 H C 2.290 177.716 175.328 0.165 0.000 1.092 117 H CA 0.580 56.742 56.048 0.189 0.000 1.302 117 H CB -0.352 29.538 29.762 0.214 0.000 1.373 117 H HN 0.069 nan 8.280 nan 0.000 0.497 118 L N 1.452 122.814 121.223 0.231 0.000 1.990 118 L HA -0.219 4.121 4.340 0.001 0.000 0.213 118 L C 2.426 179.365 176.870 0.115 0.000 1.072 118 L CA 1.775 56.697 54.840 0.137 0.000 0.755 118 L CB -0.576 41.538 42.059 0.092 0.000 0.889 118 L HN 0.155 nan 8.230 nan 0.000 0.432 119 K N -1.137 119.319 120.400 0.092 0.000 2.026 119 K HA -0.226 4.094 4.320 0.001 0.000 0.208 119 K C 2.072 178.727 176.600 0.092 0.000 1.048 119 K CA 1.452 57.782 56.287 0.071 0.000 0.929 119 K CB -0.172 32.351 32.500 0.038 0.000 0.713 119 K HN 0.152 nan 8.250 nan 0.000 0.439 120 E N 1.210 121.471 120.200 0.102 0.000 2.085 120 E HA -0.131 4.219 4.350 0.001 0.000 0.194 120 E C 1.848 178.618 176.600 0.283 0.000 0.994 120 E CA 1.072 57.546 56.400 0.125 0.000 0.801 120 E CB -0.114 29.588 29.700 0.004 0.000 0.743 120 E HN 0.187 nan 8.360 nan 0.000 0.453 121 L N -0.524 120.898 121.223 0.332 0.000 2.027 121 L HA -0.129 4.212 4.340 0.001 0.000 0.206 121 L C 2.453 179.479 176.870 0.260 0.000 1.074 121 L CA 1.001 56.035 54.840 0.325 0.000 0.745 121 L CB -0.618 41.558 42.059 0.195 0.000 0.898 121 L HN 0.178 nan 8.230 nan 0.000 0.433 122 A N 0.262 123.168 122.820 0.144 0.000 1.903 122 A HA -0.306 4.014 4.320 0.001 0.000 0.219 122 A C 1.913 179.585 177.584 0.146 0.000 1.191 122 A CA 2.381 54.484 52.037 0.111 0.000 0.638 122 A CB -0.729 18.318 19.000 0.079 0.000 0.823 122 A HN 0.390 nan 8.150 nan 0.000 0.451 123 D N -0.661 119.817 120.400 0.131 0.000 2.087 123 D HA -0.156 4.485 4.640 0.001 0.000 0.192 123 D C 2.196 178.564 176.300 0.114 0.000 0.993 123 D CA 1.583 55.645 54.000 0.104 0.000 0.828 123 D CB -0.435 40.415 40.800 0.082 0.000 0.968 123 D HN 0.488 nan 8.370 nan 0.000 0.448 124 R N -0.716 119.875 120.500 0.151 0.000 2.120 124 R HA -0.138 4.202 4.340 0.001 0.000 0.234 124 R C 2.374 178.705 176.300 0.052 0.000 1.123 124 R CA 0.800 56.963 56.100 0.105 0.000 0.975 124 R CB -0.323 30.062 30.300 0.140 0.000 0.866 124 R HN 0.306 nan 8.270 nan 0.000 0.446 125 Y N 0.470 120.764 120.300 -0.010 0.000 2.263 125 Y HA -0.112 4.439 4.550 0.001 0.000 0.292 125 Y C 2.502 178.366 175.900 -0.061 0.000 1.130 125 Y CA 1.167 59.233 58.100 -0.055 0.000 1.179 125 Y CB -0.354 38.083 38.460 -0.038 0.000 0.998 125 Y HN 0.084 nan 8.280 nan 0.000 0.532 126 A N 0.225 123.122 122.820 0.128 0.000 1.908 126 A HA -0.195 4.126 4.320 0.001 0.000 0.218 126 A C 2.260 179.849 177.584 0.009 0.000 1.181 126 A CA 1.845 53.917 52.037 0.059 0.000 0.627 126 A CB -1.068 17.968 19.000 0.060 0.000 0.818 126 A HN 0.465 nan 8.150 nan 0.000 0.445 127 I N -0.410 120.161 120.570 0.001 0.000 2.091 127 I HA -0.269 3.901 4.170 0.001 0.000 0.239 127 I C 2.407 178.491 176.117 -0.055 0.000 1.061 127 I CA 1.690 62.977 61.300 -0.020 0.000 1.317 127 I CB -0.501 37.489 38.000 -0.017 0.000 1.031 127 I HN 0.183 nan 8.210 nan 0.000 0.401 128 V N 1.019 120.864 119.914 -0.115 0.000 2.295 128 V HA -0.304 3.816 4.120 0.001 0.000 0.246 128 V C 2.691 178.690 176.094 -0.158 0.000 1.049 128 V CA 1.957 64.145 62.300 -0.187 0.000 1.024 128 V CB -1.198 30.387 31.823 -0.397 0.000 0.648 128 V HN 0.516 nan 8.190 nan 0.000 0.447 129 A N 0.878 123.615 122.820 -0.138 0.000 1.851 129 A HA -0.274 4.047 4.320 0.001 0.000 0.216 129 A C 2.102 179.651 177.584 -0.059 0.000 1.195 129 A CA 2.298 54.276 52.037 -0.097 0.000 0.622 129 A CB -0.833 18.139 19.000 -0.047 0.000 0.831 129 A HN 0.601 nan 8.150 nan 0.000 0.444 130 N N 0.173 118.850 118.700 -0.038 0.000 2.104 130 N HA -0.172 4.569 4.740 0.001 0.000 0.190 130 N C 1.530 177.027 175.510 -0.022 0.000 1.024 130 N CA 1.604 54.638 53.050 -0.026 0.000 0.853 130 N CB -0.558 37.920 38.487 -0.015 0.000 1.008 130 N HN 0.616 nan 8.380 nan 0.000 0.424 131 D N 1.069 121.456 120.400 -0.021 0.000 2.078 131 D HA -0.109 4.532 4.640 0.001 0.000 0.193 131 D C 1.957 178.259 176.300 0.003 0.000 0.990 131 D CA 0.663 54.659 54.000 -0.008 0.000 0.827 131 D CB -0.410 40.387 40.800 -0.004 0.000 0.975 131 D HN 0.003 nan 8.370 nan 0.000 0.451 132 V N 0.714 120.638 119.914 0.016 0.000 2.392 132 V HA -0.206 3.915 4.120 0.001 0.000 0.249 132 V C 2.678 178.772 176.094 0.000 0.000 1.059 132 V CA 2.378 64.702 62.300 0.041 0.000 1.051 132 V CB -0.485 31.409 31.823 0.118 0.000 0.658 132 V HN 0.196 nan 8.190 nan 0.000 0.455 133 R N -0.489 119.999 120.500 -0.019 0.000 2.096 133 R HA -0.205 4.135 4.340 0.001 0.000 0.235 133 R C 2.307 178.592 176.300 -0.025 0.000 1.127 133 R CA 1.878 57.959 56.100 -0.032 0.000 0.968 133 R CB -0.188 30.088 30.300 -0.040 0.000 0.861 133 R HN 0.364 nan 8.270 nan 0.000 0.440 134 K N 0.126 120.516 120.400 -0.017 0.000 2.062 134 K HA 0.066 4.387 4.320 0.001 0.000 0.205 134 K C 1.793 178.385 176.600 -0.013 0.000 1.051 134 K CA 1.397 57.675 56.287 -0.015 0.000 0.941 134 K CB -0.316 32.178 32.500 -0.011 0.000 0.719 134 K HN 0.273 nan 8.250 nan 0.000 0.440 135 A N 0.783 123.597 122.820 -0.009 0.000 2.084 135 A HA -0.182 4.139 4.320 0.001 0.000 0.221 135 A C 2.035 179.608 177.584 -0.017 0.000 1.161 135 A CA 1.417 53.448 52.037 -0.009 0.000 0.653 135 A CB -0.821 18.178 19.000 -0.002 0.000 0.802 135 A HN 0.278 nan 8.150 nan 0.000 0.457 136 I N -0.524 120.034 120.570 -0.021 0.000 2.099 136 I HA -0.234 3.937 4.170 0.001 0.000 0.239 136 I C 2.701 178.805 176.117 -0.023 0.000 1.066 136 I CA 1.433 62.717 61.300 -0.026 0.000 1.324 136 I CB -0.810 37.172 38.000 -0.031 0.000 1.037 136 I HN 0.396 nan 8.210 nan 0.000 0.401 137 G N -0.282 108.506 108.800 -0.021 0.000 2.471 137 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 137 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 137 G C 1.539 176.429 174.900 -0.016 0.000 1.125 137 G CA 0.456 45.545 45.100 -0.018 0.000 0.775 137 G HN 0.461 nan 8.290 nan 0.000 0.548 138 E N 0.201 120.392 120.200 -0.015 0.000 2.299 138 E HA 0.257 4.608 4.350 0.001 0.000 0.193 138 E C 1.386 177.977 176.600 -0.014 0.000 0.998 138 E CA 0.010 56.402 56.400 -0.013 0.000 0.851 138 E CB -0.005 29.688 29.700 -0.011 0.000 0.795 138 E HN 0.301 nan 8.360 nan 0.000 0.492 139 A N 1.318 124.128 122.820 -0.018 0.000 2.396 139 A HA 0.093 4.414 4.320 0.001 0.000 0.279 139 A C 0.523 178.096 177.584 -0.018 0.000 1.165 139 A CA -0.193 51.832 52.037 -0.020 0.000 0.824 139 A CB 0.347 19.332 19.000 -0.025 0.000 1.100 139 A HN 0.169 nan 8.150 nan 0.000 0.516 140 K N 1.546 121.936 120.400 -0.017 0.000 2.167 140 K HA -0.044 4.277 4.320 0.001 0.000 0.203 140 K C 0.135 176.725 176.600 -0.016 0.000 1.052 140 K CA 0.746 57.024 56.287 -0.015 0.000 0.956 140 K CB 0.044 32.536 32.500 -0.013 0.000 0.735 140 K HN 0.760 nan 8.250 nan 0.000 0.451 141 D N 1.730 122.119 120.400 -0.018 0.000 2.339 141 D HA -0.032 4.609 4.640 0.001 0.000 0.256 141 D C 0.401 176.688 176.300 -0.021 0.000 1.214 141 D CA 0.030 54.018 54.000 -0.020 0.000 0.877 141 D CB 0.652 41.438 40.800 -0.022 0.000 1.111 141 D HN -0.009 nan 8.370 nan 0.000 0.478 142 D N 3.387 123.776 120.400 -0.019 0.000 2.137 142 D HA -0.213 4.428 4.640 0.001 0.000 0.189 142 D C 1.077 177.364 176.300 -0.021 0.000 0.998 142 D CA 1.266 55.255 54.000 -0.019 0.000 0.839 142 D CB 0.039 40.829 40.800 -0.017 0.000 0.962 142 D HN 0.568 nan 8.370 nan 0.000 0.446 143 D N 0.083 120.470 120.400 -0.021 0.000 2.133 143 D HA -0.133 4.507 4.640 0.001 0.000 0.192 143 D C 2.083 178.368 176.300 -0.026 0.000 1.001 143 D CA 1.500 55.486 54.000 -0.023 0.000 0.844 143 D CB -0.747 40.039 40.800 -0.024 0.000 0.944 143 D HN 0.194 nan 8.370 nan 0.000 0.447 144 T N 0.498 115.034 114.554 -0.029 0.000 2.759 144 T HA -0.120 4.231 4.350 0.001 0.000 0.269 144 T C 1.957 176.636 174.700 -0.036 0.000 1.042 144 T CA 1.473 63.551 62.100 -0.035 0.000 1.140 144 T CB -0.271 68.576 68.868 -0.035 0.000 0.864 144 T HN 0.240 nan 8.240 nan 0.000 0.455 145 A N 1.427 124.228 122.820 -0.031 0.000 1.898 145 A HA -0.113 4.208 4.320 0.001 0.000 0.216 145 A C 2.079 179.644 177.584 -0.031 0.000 1.181 145 A CA 1.951 53.969 52.037 -0.031 0.000 0.620 145 A CB -0.792 18.192 19.000 -0.026 0.000 0.819 145 A HN 0.515 nan 8.150 nan 0.000 0.442 146 D N -0.117 120.268 120.400 -0.026 0.000 2.097 146 D HA -0.142 4.498 4.640 0.001 0.000 0.195 146 D C 1.728 178.015 176.300 -0.021 0.000 0.989 146 D CA 1.526 55.513 54.000 -0.022 0.000 0.827 146 D CB -0.210 40.580 40.800 -0.017 0.000 0.966 146 D HN 0.472 nan 8.370 nan 0.000 0.456 147 I N 0.022 120.578 120.570 -0.024 0.000 2.208 147 I HA -0.261 3.909 4.170 0.001 0.000 0.245 147 I C 2.288 178.377 176.117 -0.047 0.000 1.097 147 I CA 0.776 62.062 61.300 -0.022 0.000 1.363 147 I CB -0.212 37.765 38.000 -0.038 0.000 1.051 147 I HN 0.164 nan 8.210 nan 0.000 0.413 148 L N -0.230 120.955 121.223 -0.063 0.000 2.093 148 L HA -0.169 4.171 4.340 0.001 0.000 0.208 148 L C 2.611 179.433 176.870 -0.079 0.000 1.085 148 L CA 1.365 56.157 54.840 -0.079 0.000 0.755 148 L CB -0.886 41.138 42.059 -0.058 0.000 0.904 148 L HN 0.250 nan 8.230 nan 0.000 0.435 149 T N 0.052 114.570 114.554 -0.060 0.000 2.708 149 T HA -0.191 4.159 4.350 0.001 0.000 0.266 149 T C 2.063 176.715 174.700 -0.080 0.000 1.037 149 T CA 1.372 63.435 62.100 -0.062 0.000 1.146 149 T CB -0.301 68.541 68.868 -0.043 0.000 0.865 149 T HN 0.439 nan 8.240 nan 0.000 0.435 150 A N 1.678 124.466 122.820 -0.053 0.000 1.883 150 A HA 0.049 4.370 4.320 0.001 0.000 0.217 150 A C 2.682 180.152 177.584 -0.190 0.000 1.186 150 A CA 2.108 54.136 52.037 -0.014 0.000 0.624 150 A CB -1.274 17.788 19.000 0.104 0.000 0.822 150 A HN 0.525 nan 8.150 nan 0.000 0.444 151 A N -0.945 121.638 122.820 -0.396 0.000 1.902 151 A HA -0.118 4.202 4.320 0.001 0.000 0.217 151 A C 2.505 179.845 177.584 -0.407 0.000 1.181 151 A CA 2.307 53.824 52.037 -0.867 0.000 0.623 151 A CB -1.003 17.725 19.000 -0.452 0.000 0.818 151 A HN 0.622 nan 8.150 nan 0.000 0.443 152 S N -0.758 114.816 115.700 -0.209 0.000 2.356 152 S HA -0.220 4.251 4.470 0.001 0.000 0.223 152 S C 2.193 176.674 174.600 -0.198 0.000 1.032 152 S CA 1.689 59.798 58.200 -0.152 0.000 1.005 152 S CB -0.356 62.786 63.200 -0.098 0.000 0.867 152 S HN 0.573 nan 8.310 nan 0.000 0.449 153 R N 0.652 121.043 120.500 -0.183 0.000 2.117 153 R HA -0.103 4.237 4.340 0.001 0.000 0.243 153 R C 1.716 177.859 176.300 -0.262 0.000 1.143 153 R CA 2.042 58.039 56.100 -0.172 0.000 0.968 153 R CB -0.351 29.883 30.300 -0.110 0.000 0.863 153 R HN 0.383 nan 8.270 nan 0.000 0.444 154 D N -0.497 119.684 120.400 -0.364 0.000 2.162 154 D HA -0.063 4.577 4.640 0.001 0.000 0.203 154 D C 1.758 177.404 176.300 -1.090 0.000 0.967 154 D CA 0.808 54.396 54.000 -0.687 0.000 0.840 154 D CB 0.048 40.535 40.800 -0.521 0.000 0.972 154 D HN 0.177 nan 8.370 nan 0.000 0.482 155 L N 0.738 121.582 121.223 -0.633 0.000 2.093 155 L HA -0.142 4.199 4.340 0.001 0.000 0.208 155 L C 1.757 178.477 176.870 -0.250 0.000 1.085 155 L CA 1.127 55.718 54.840 -0.416 0.000 0.755 155 L CB -0.098 41.807 42.059 -0.257 0.000 0.904 155 L HN -0.114 nan 8.230 nan 0.000 0.435 156 D N -0.514 119.754 120.400 -0.220 0.000 2.178 156 D HA -0.193 4.448 4.640 0.001 0.000 0.202 156 D C 2.096 178.347 176.300 -0.081 0.000 0.974 156 D CA 0.898 54.828 54.000 -0.117 0.000 0.841 156 D CB -0.007 40.723 40.800 -0.117 0.000 0.953 156 D HN 0.237 nan 8.370 nan 0.000 0.478 157 K N -0.252 120.033 120.400 -0.193 0.000 2.057 157 K HA -0.112 4.208 4.320 0.001 0.000 0.206 157 K C 1.808 178.328 176.600 -0.133 0.000 1.050 157 K CA 0.787 56.995 56.287 -0.131 0.000 0.935 157 K CB -0.059 32.292 32.500 -0.247 0.000 0.715 157 K HN -0.049 nan 8.250 nan 0.000 0.439 158 F N 1.424 121.172 119.950 -0.336 0.000 2.113 158 F HA -0.152 4.375 4.527 0.001 0.000 0.297 158 F C 2.227 177.794 175.800 -0.387 0.000 1.103 158 F CA 0.471 58.082 58.000 -0.649 0.000 1.248 158 F CB -1.293 37.123 39.000 -0.974 0.000 0.999 158 F HN 0.058 nan 8.300 nan 0.000 0.475 159 L N -0.139 121.092 121.223 0.013 0.000 1.990 159 L HA -0.249 4.092 4.340 0.001 0.000 0.213 159 L C 2.321 179.261 176.870 0.117 0.000 1.072 159 L CA 1.975 56.843 54.840 0.046 0.000 0.755 159 L CB -1.336 40.775 42.059 0.087 0.000 0.889 159 L HN 0.346 nan 8.230 nan 0.000 0.432 160 W N 0.063 121.343 121.300 -0.034 0.000 2.318 160 W HA -0.284 4.377 4.660 0.001 0.000 0.313 160 W C 2.344 178.967 176.519 0.173 0.000 1.221 160 W CA 2.044 59.398 57.345 0.016 0.000 1.266 160 W CB -1.041 28.380 29.460 -0.066 0.000 1.150 160 W HN 0.231 nan 8.180 nan 0.000 0.496 161 F N 0.104 119.897 119.950 -0.260 0.000 2.134 161 F HA -0.262 4.265 4.527 0.001 0.000 0.299 161 F C 2.358 178.057 175.800 -0.169 0.000 1.097 161 F CA 1.309 59.088 58.000 -0.369 0.000 1.264 161 F CB -0.453 38.525 39.000 -0.038 0.000 1.001 161 F HN -0.145 nan 8.300 nan 0.000 0.479 162 I N 0.170 120.811 120.570 0.120 0.000 2.133 162 I HA -0.285 3.886 4.170 0.001 0.000 0.238 162 I C 2.214 178.348 176.117 0.028 0.000 1.074 162 I CA 1.469 62.792 61.300 0.037 0.000 1.342 162 I CB -0.620 37.338 38.000 -0.070 0.000 1.053 162 I HN 0.110 nan 8.210 nan 0.000 0.404 163 E N 0.630 120.860 120.200 0.051 0.000 2.130 163 E HA -0.202 4.149 4.350 0.001 0.000 0.196 163 E C 2.227 178.864 176.600 0.063 0.000 0.998 163 E CA 1.579 58.022 56.400 0.072 0.000 0.806 163 E CB -0.096 29.676 29.700 0.119 0.000 0.738 163 E HN 0.367 nan 8.360 nan 0.000 0.459 164 S N 0.721 116.441 115.700 0.034 0.000 2.474 164 S HA -0.031 4.440 4.470 0.001 0.000 0.235 164 S C 1.347 175.936 174.600 -0.018 0.000 0.997 164 S CA 0.389 58.595 58.200 0.011 0.000 0.949 164 S CB -0.025 63.117 63.200 -0.097 0.000 0.766 164 S HN 0.261 nan 8.310 nan 0.000 0.517 165 N N 0.815 119.499 118.700 -0.027 0.000 2.353 165 N HA 0.194 4.934 4.740 0.001 0.000 0.185 165 N C 0.019 175.530 175.510 0.001 0.000 1.098 165 N CA 0.184 53.214 53.050 -0.033 0.000 0.872 165 N CB 0.269 38.723 38.487 -0.054 0.000 0.970 165 N HN 0.396 nan 8.380 nan 0.000 0.467 166 I N 2.259 122.840 120.570 0.020 0.000 2.452 166 I HA 0.004 4.174 4.170 0.001 0.000 0.287 166 I C 0.913 177.047 176.117 0.030 0.000 1.079 166 I CA -0.033 61.285 61.300 0.031 0.000 1.387 166 I CB 0.563 38.587 38.000 0.040 0.000 1.404 166 I HN -0.079 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.216 120.200 0.027 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.415 56.400 0.025 0.000 0.976 167 E CB 0.000 29.713 29.700 0.022 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440