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 1l8h_1_A 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 62.105 62.100 0.008 0.000 1.349 12 T CB 0.000 68.872 68.868 0.006 0.000 0.612 13 N N 2.365 121.071 118.700 0.011 0.000 2.442 13 N HA 0.317 5.059 4.740 0.003 0.000 0.265 13 N C 0.699 176.221 175.510 0.020 0.000 1.138 13 N CA -0.331 52.728 53.050 0.015 0.000 0.956 13 N CB 1.063 39.559 38.487 0.015 0.000 1.067 13 N HN 0.533 nan 8.380 nan 0.000 0.474 14 L N 1.848 123.084 121.223 0.021 0.000 2.586 14 L HA -0.149 4.192 4.340 0.003 0.000 0.307 14 L C 0.894 177.788 176.870 0.040 0.000 1.274 14 L CA 0.296 55.150 54.840 0.024 0.000 0.857 14 L CB 0.062 42.135 42.059 0.023 0.000 1.099 14 L HN 0.250 nan 8.230 nan 0.000 0.525 15 L N 1.532 122.777 121.223 0.037 0.000 2.439 15 L HA 0.234 4.576 4.340 0.003 0.000 0.259 15 L C -0.083 176.844 176.870 0.094 0.000 1.129 15 L CA -0.096 54.779 54.840 0.058 0.000 0.803 15 L CB 0.695 42.773 42.059 0.031 0.000 1.161 15 L HN 0.459 nan 8.230 nan 0.000 0.462 16 Y N 0.531 120.829 120.300 -0.004 0.000 2.359 16 Y HA 0.293 4.844 4.550 0.003 0.000 0.330 16 Y C 0.130 176.027 175.900 -0.005 0.000 1.143 16 Y CA 0.332 58.429 58.100 -0.004 0.000 1.318 16 Y CB 1.030 39.488 38.460 -0.003 0.000 1.234 16 Y HN 0.601 nan 8.280 nan 0.000 0.522 17 T N 6.214 120.255 114.554 -0.855 0.000 3.193 17 T HA 0.265 4.617 4.350 0.003 0.000 0.332 17 T C 0.103 174.379 174.700 -0.707 0.000 1.208 17 T CA -0.819 60.846 62.100 -0.725 0.000 1.080 17 T CB 1.021 69.712 68.868 -0.295 0.000 1.180 17 T HN 0.862 nan 8.240 nan 0.000 0.469 18 R N 2.290 122.455 120.500 -0.559 0.000 2.377 18 R HA 0.041 4.382 4.340 0.003 0.000 0.207 18 R C 0.801 177.019 176.300 -0.136 0.000 1.075 18 R CA -0.011 55.938 56.100 -0.251 0.000 1.035 18 R CB -0.125 30.097 30.300 -0.129 0.000 0.857 18 R HN 0.386 nan 8.270 nan 0.000 0.475 19 N N 2.956 121.563 118.700 -0.155 0.000 2.423 19 N HA -0.091 4.650 4.740 0.003 0.000 0.275 19 N C -0.177 175.300 175.510 -0.055 0.000 1.283 19 N CA 0.306 53.303 53.050 -0.090 0.000 0.932 19 N CB 0.512 38.945 38.487 -0.090 0.000 1.185 19 N HN 0.202 nan 8.380 nan 0.000 0.483 20 D N 2.684 123.065 120.400 -0.032 0.000 2.826 20 D HA -0.045 4.597 4.640 0.003 0.000 0.247 20 D C 0.138 176.433 176.300 -0.009 0.000 1.238 20 D CA -0.259 53.734 54.000 -0.011 0.000 0.894 20 D CB -0.565 40.233 40.800 -0.003 0.000 1.100 20 D HN 0.121 nan 8.370 nan 0.000 0.453 21 V N -1.662 118.243 119.914 -0.014 0.000 2.532 21 V HA 0.452 4.574 4.120 0.003 0.000 0.295 21 V C 0.612 176.704 176.094 -0.004 0.000 1.041 21 V CA -1.207 61.086 62.300 -0.011 0.000 0.926 21 V CB 1.055 32.868 31.823 -0.017 0.000 0.992 21 V HN 0.260 nan 8.190 nan 0.000 0.457 22 S N 1.412 117.111 115.700 -0.002 0.000 2.593 22 S HA -0.054 4.417 4.470 0.003 0.000 0.300 22 S C 0.535 175.137 174.600 0.003 0.000 1.267 22 S CA 0.426 58.627 58.200 0.002 0.000 1.065 22 S CB 0.032 63.232 63.200 0.001 0.000 0.807 22 S HN 0.854 nan 8.310 nan 0.000 0.499 23 D N 2.339 122.745 120.400 0.009 0.000 2.265 23 D HA -0.088 4.554 4.640 0.003 0.000 0.208 23 D C 1.955 178.258 176.300 0.005 0.000 0.977 23 D CA 1.463 55.469 54.000 0.010 0.000 0.871 23 D CB -0.283 40.527 40.800 0.017 0.000 0.925 23 D HN 0.616 nan 8.370 nan 0.000 0.485 24 S N 0.193 115.895 115.700 0.003 0.000 2.344 24 S HA -0.207 4.264 4.470 0.003 0.000 0.217 24 S C 1.830 176.429 174.600 -0.002 0.000 1.033 24 S CA 1.251 59.451 58.200 0.001 0.000 1.017 24 S CB -0.146 63.054 63.200 0.000 0.000 0.941 24 S HN 0.211 nan 8.310 nan 0.000 0.430 25 E N 0.628 120.825 120.200 -0.004 0.000 2.072 25 E HA -0.106 4.245 4.350 0.003 0.000 0.191 25 E C 2.352 178.947 176.600 -0.010 0.000 0.985 25 E CA 0.938 57.334 56.400 -0.008 0.000 0.801 25 E CB -0.076 29.618 29.700 -0.010 0.000 0.750 25 E HN 0.486 nan 8.360 nan 0.000 0.452 26 K N 1.006 121.400 120.400 -0.009 0.000 2.000 26 K HA -0.223 4.099 4.320 0.003 0.000 0.218 26 K C 2.183 178.777 176.600 -0.009 0.000 1.053 26 K CA 1.489 57.769 56.287 -0.011 0.000 0.946 26 K CB -0.170 32.325 32.500 -0.008 0.000 0.723 26 K HN -0.060 nan 8.250 nan 0.000 0.446 27 K N 0.124 120.521 120.400 -0.005 0.000 2.103 27 K HA -0.150 4.171 4.320 0.003 0.000 0.207 27 K C 2.109 178.706 176.600 -0.006 0.000 1.048 27 K CA 1.212 57.497 56.287 -0.003 0.000 0.930 27 K CB -0.093 32.407 32.500 0.001 0.000 0.716 27 K HN 0.216 nan 8.250 nan 0.000 0.444 28 A N 0.358 123.174 122.820 -0.007 0.000 1.873 28 A HA -0.140 4.181 4.320 0.003 0.000 0.215 28 A C 2.188 179.765 177.584 -0.011 0.000 1.186 28 A CA 1.999 54.032 52.037 -0.008 0.000 0.616 28 A CB -0.859 18.136 19.000 -0.008 0.000 0.823 28 A HN 0.258 nan 8.150 nan 0.000 0.442 29 T N -0.093 114.452 114.554 -0.014 0.000 2.674 29 T HA -0.124 4.228 4.350 0.003 0.000 0.265 29 T C 1.872 176.559 174.700 -0.022 0.000 1.039 29 T CA 1.631 63.719 62.100 -0.020 0.000 1.150 29 T CB -0.558 68.297 68.868 -0.023 0.000 0.864 29 T HN 0.136 nan 8.240 nan 0.000 0.427 30 V N 2.109 122.011 119.914 -0.019 0.000 2.527 30 V HA -0.207 3.915 4.120 0.003 0.000 0.255 30 V C 2.596 178.680 176.094 -0.017 0.000 1.081 30 V CA 1.629 63.917 62.300 -0.019 0.000 1.092 30 V CB -0.632 31.182 31.823 -0.014 0.000 0.673 30 V HN 0.486 nan 8.190 nan 0.000 0.470 31 E N -0.270 119.923 120.200 -0.013 0.000 2.028 31 E HA -0.159 4.192 4.350 0.003 0.000 0.190 31 E C 2.165 178.759 176.600 -0.011 0.000 0.984 31 E CA 1.003 57.398 56.400 -0.009 0.000 0.800 31 E CB -0.580 29.117 29.700 -0.006 0.000 0.758 31 E HN 0.486 nan 8.360 nan 0.000 0.448 32 L N 1.099 122.313 121.223 -0.015 0.000 2.012 32 L HA -0.166 4.176 4.340 0.003 0.000 0.210 32 L C 2.195 179.050 176.870 -0.026 0.000 1.073 32 L CA 1.405 56.235 54.840 -0.017 0.000 0.748 32 L CB -0.778 41.269 42.059 -0.020 0.000 0.891 32 L HN 0.036 nan 8.230 nan 0.000 0.431 33 L N 0.137 121.339 121.223 -0.035 0.000 1.961 33 L HA -0.217 4.125 4.340 0.003 0.000 0.210 33 L C 2.469 179.311 176.870 -0.047 0.000 1.072 33 L CA 1.770 56.577 54.840 -0.054 0.000 0.749 33 L CB -1.512 40.515 42.059 -0.054 0.000 0.889 33 L HN 0.402 nan 8.230 nan 0.000 0.432 34 N N -0.489 118.193 118.700 -0.030 0.000 2.258 34 N HA -0.241 4.501 4.740 0.003 0.000 0.187 34 N C 2.039 177.546 175.510 -0.005 0.000 1.012 34 N CA 1.000 54.039 53.050 -0.018 0.000 0.870 34 N CB -0.082 38.399 38.487 -0.010 0.000 0.977 34 N HN 0.303 nan 8.380 nan 0.000 0.434 35 R N 0.632 121.130 120.500 -0.003 0.000 2.066 35 R HA -0.079 4.263 4.340 0.003 0.000 0.232 35 R C 1.914 178.234 176.300 0.033 0.000 1.131 35 R CA 1.142 57.250 56.100 0.013 0.000 0.955 35 R CB 0.086 30.392 30.300 0.010 0.000 0.851 35 R HN 0.203 nan 8.270 nan 0.000 0.432 36 Q N 0.098 119.909 119.800 0.019 0.000 2.050 36 Q HA -0.116 4.225 4.340 0.003 0.000 0.202 36 Q C 2.294 178.343 176.000 0.081 0.000 0.980 36 Q CA 1.414 57.253 55.803 0.060 0.000 0.840 36 Q CB -0.449 28.247 28.738 -0.071 0.000 0.898 36 Q HN 0.236 nan 8.270 nan 0.000 0.424 37 V N 1.983 121.881 119.914 -0.026 0.000 2.250 37 V HA -0.300 3.821 4.120 0.003 0.000 0.250 37 V C 2.422 178.566 176.094 0.084 0.000 1.060 37 V CA 1.710 64.006 62.300 -0.007 0.000 1.030 37 V CB -0.753 31.056 31.823 -0.024 0.000 0.643 37 V HN 0.259 nan 8.190 nan 0.000 0.445 38 I N -0.117 120.492 120.570 0.064 0.000 2.091 38 I HA -0.358 3.813 4.170 0.003 0.000 0.239 38 I C 2.573 178.741 176.117 0.085 0.000 1.061 38 I CA 2.333 63.670 61.300 0.062 0.000 1.317 38 I CB -1.536 36.489 38.000 0.043 0.000 1.031 38 I HN 0.487 nan 8.210 nan 0.000 0.401 39 Q N 0.247 120.112 119.800 0.108 0.000 2.061 39 Q HA -0.235 4.107 4.340 0.003 0.000 0.204 39 Q C 2.389 178.432 176.000 0.072 0.000 0.984 39 Q CA 1.942 57.796 55.803 0.084 0.000 0.846 39 Q CB -0.144 28.656 28.738 0.103 0.000 0.902 39 Q HN 0.339 nan 8.270 nan 0.000 0.421 40 F N 0.497 120.415 119.950 -0.054 0.000 2.084 40 F HA -0.156 4.373 4.527 0.002 0.000 0.296 40 F C 2.165 177.938 175.800 -0.045 0.000 1.111 40 F CA 1.104 59.068 58.000 -0.059 0.000 1.224 40 F CB -0.437 38.544 39.000 -0.031 0.000 0.991 40 F HN 0.082 nan 8.300 nan 0.000 0.471 41 I N -0.025 120.652 120.570 0.178 0.000 2.113 41 I HA -0.384 3.788 4.170 0.003 0.000 0.242 41 I C 2.276 178.415 176.117 0.038 0.000 1.064 41 I CA 2.000 63.355 61.300 0.091 0.000 1.320 41 I CB -0.543 37.500 38.000 0.070 0.000 1.028 41 I HN 0.139 nan 8.210 nan 0.000 0.406 42 D N 0.931 121.345 120.400 0.024 0.000 2.087 42 D HA -0.217 4.425 4.640 0.003 0.000 0.192 42 D C 2.040 178.309 176.300 -0.052 0.000 0.993 42 D CA 1.222 55.221 54.000 -0.002 0.000 0.828 42 D CB -0.196 40.607 40.800 0.005 0.000 0.968 42 D HN 0.141 nan 8.370 nan 0.000 0.448 43 L N 0.562 121.714 121.223 -0.119 0.000 2.137 43 L HA -0.225 4.117 4.340 0.003 0.000 0.213 43 L C 2.315 179.081 176.870 -0.174 0.000 1.085 43 L CA 2.514 57.216 54.840 -0.231 0.000 0.760 43 L CB -1.056 40.718 42.059 -0.475 0.000 0.893 43 L HN 0.246 nan 8.230 nan 0.000 0.434 44 S N -1.148 114.490 115.700 -0.104 0.000 2.345 44 S HA -0.179 4.293 4.470 0.003 0.000 0.220 44 S C 1.993 176.537 174.600 -0.094 0.000 1.031 44 S CA 1.355 59.517 58.200 -0.063 0.000 0.996 44 S CB -0.999 62.197 63.200 -0.006 0.000 0.882 44 S HN 0.399 nan 8.310 nan 0.000 0.445 45 L N 1.474 122.658 121.223 -0.065 0.000 2.079 45 L HA -0.053 4.288 4.340 0.003 0.000 0.210 45 L C 2.561 179.359 176.870 -0.120 0.000 1.081 45 L CA 1.068 55.869 54.840 -0.064 0.000 0.752 45 L CB -0.765 41.299 42.059 0.009 0.000 0.896 45 L HN 0.310 nan 8.230 nan 0.000 0.433 46 I N -0.539 119.957 120.570 -0.123 0.000 2.286 46 I HA -0.247 3.925 4.170 0.003 0.000 0.248 46 I C 2.410 178.332 176.117 -0.325 0.000 1.115 46 I CA 1.688 62.853 61.300 -0.225 0.000 1.392 46 I CB -1.771 36.137 38.000 -0.154 0.000 1.065 46 I HN 0.321 nan 8.210 nan 0.000 0.418 47 T N 0.746 115.185 114.554 -0.191 0.000 2.777 47 T HA -0.116 4.236 4.350 0.003 0.000 0.266 47 T C 1.989 176.491 174.700 -0.329 0.000 1.040 47 T CA 0.902 62.905 62.100 -0.162 0.000 1.141 47 T CB -0.037 68.818 68.868 -0.022 0.000 0.868 47 T HN 0.141 nan 8.240 nan 0.000 0.444 48 K N 0.959 121.081 120.400 -0.463 0.000 2.097 48 K HA -0.040 4.282 4.320 0.003 0.000 0.206 48 K C 2.480 178.565 176.600 -0.859 0.000 1.049 48 K CA 1.153 56.894 56.287 -0.910 0.000 0.933 48 K CB -0.418 31.417 32.500 -1.109 0.000 0.717 48 K HN 0.283 nan 8.250 nan 0.000 0.442 49 Q N 0.829 120.404 119.800 -0.375 0.000 2.002 49 Q HA -0.112 4.229 4.340 0.003 0.000 0.204 49 Q C 1.900 177.871 176.000 -0.048 0.000 0.988 49 Q CA 2.425 58.226 55.803 -0.004 0.000 0.843 49 Q CB -0.590 28.128 28.738 -0.032 0.000 0.908 49 Q HN 0.235 nan 8.270 nan 0.000 0.420 50 A N -0.341 122.309 122.820 -0.283 0.000 1.873 50 A HA -0.288 4.033 4.320 0.003 0.000 0.218 50 A C 2.053 179.476 177.584 -0.269 0.000 1.193 50 A CA 2.167 54.005 52.037 -0.330 0.000 0.629 50 A CB -1.420 17.430 19.000 -0.250 0.000 0.826 50 A HN 0.759 nan 8.150 nan 0.000 0.447 51 H N -1.369 117.515 119.070 -0.310 0.000 2.260 51 H HA -0.265 4.293 4.556 0.002 0.000 0.288 51 H C 1.918 177.311 175.328 0.107 0.000 1.094 51 H CA 2.853 58.753 56.048 -0.247 0.000 1.197 51 H CB -0.406 29.023 29.762 -0.555 0.000 1.346 51 H HN 0.626 nan 8.280 nan 0.000 0.486 52 W N 0.758 122.075 121.300 0.029 0.000 2.333 52 W HA -0.078 4.583 4.660 0.003 0.000 0.316 52 W C 0.973 177.513 176.519 0.035 0.000 1.215 52 W CA 1.036 58.397 57.345 0.027 0.000 1.278 52 W CB -0.937 28.577 29.460 0.090 0.000 1.154 52 W HN 0.330 nan 8.180 nan 0.000 0.486 53 N N 0.744 119.615 118.700 0.286 0.000 2.994 53 N HA 0.114 4.856 4.740 0.003 0.000 0.306 53 N C -0.246 175.376 175.510 0.185 0.000 1.348 53 N CA 0.240 53.435 53.050 0.242 0.000 1.109 53 N CB -0.349 38.303 38.487 0.276 0.000 1.415 53 N HN 0.206 nan 8.380 nan 0.000 0.529 54 M N -1.294 118.392 119.600 0.144 0.000 2.326 54 M HA 0.567 5.049 4.480 0.003 0.000 0.306 54 M C -0.793 175.626 176.300 0.197 0.000 1.054 54 M CA -0.737 54.677 55.300 0.189 0.000 0.922 54 M CB 2.597 35.240 32.600 0.073 0.000 1.632 54 M HN -0.207 nan 8.290 nan 0.000 0.436 55 R N 1.289 121.885 120.500 0.159 0.000 2.912 55 R HA 1.007 5.349 4.340 0.003 0.000 0.262 55 R C -0.232 176.111 176.300 0.072 0.000 1.057 55 R CA -0.429 55.651 56.100 -0.033 0.000 0.981 55 R CB 2.355 32.599 30.300 -0.093 0.000 1.201 55 R HN 1.129 nan 8.270 nan 0.000 0.484 56 G N -0.064 108.747 108.800 0.018 0.000 2.318 56 G HA2 0.212 4.173 3.960 0.003 0.000 0.367 56 G HA3 0.212 4.173 3.960 0.003 0.000 0.367 56 G C -1.503 173.451 174.900 0.090 0.000 1.260 56 G CA -0.520 44.617 45.100 0.061 0.000 1.055 56 G HN 0.719 nan 8.290 nan 0.000 0.484 57 A N -0.463 122.403 122.820 0.078 0.000 2.388 57 A HA 0.646 4.968 4.320 0.003 0.000 0.257 57 A C 1.102 178.735 177.584 0.081 0.000 1.095 57 A CA 1.363 53.441 52.037 0.068 0.000 0.791 57 A CB 0.213 19.237 19.000 0.040 0.000 1.029 57 A HN 2.520 nan 8.150 nan 0.000 0.489 58 N N -0.198 118.542 118.700 0.067 0.000 2.782 58 N HA -0.264 4.478 4.740 0.003 0.000 0.251 58 N C 0.148 175.680 175.510 0.037 0.000 1.101 58 N CA 1.545 54.611 53.050 0.028 0.000 0.764 58 N CB -2.001 36.481 38.487 -0.008 0.000 1.122 58 N HN 0.842 nan 8.380 nan 0.000 0.561 59 F N 0.559 120.497 119.950 -0.019 0.000 2.025 59 F HA -0.178 4.351 4.527 0.003 0.000 0.297 59 F C 2.080 177.880 175.800 0.000 0.000 1.132 59 F CA 2.024 60.015 58.000 -0.015 0.000 1.191 59 F CB -0.720 38.257 39.000 -0.040 0.000 0.963 59 F HN 0.190 nan 8.300 nan 0.000 0.481 60 I N 1.369 121.621 120.570 -0.531 0.000 2.118 60 I HA -0.292 3.879 4.170 0.003 0.000 0.241 60 I C 2.527 178.413 176.117 -0.385 0.000 1.070 60 I CA 1.804 62.730 61.300 -0.623 0.000 1.327 60 I CB -1.343 36.586 38.000 -0.118 0.000 1.034 60 I HN 0.347 nan 8.210 nan 0.000 0.405 61 A N -0.550 122.129 122.820 -0.236 0.000 1.873 61 A HA -0.212 4.110 4.320 0.003 0.000 0.218 61 A C 2.405 179.835 177.584 -0.256 0.000 1.193 61 A CA 2.603 54.515 52.037 -0.208 0.000 0.629 61 A CB -1.368 17.534 19.000 -0.164 0.000 0.826 61 A HN 0.349 nan 8.150 nan 0.000 0.447 62 V N -0.353 119.413 119.914 -0.245 0.000 2.453 62 V HA -0.234 3.887 4.120 0.003 0.000 0.247 62 V C 2.456 178.389 176.094 -0.269 0.000 1.048 62 V CA 1.958 64.115 62.300 -0.238 0.000 1.049 62 V CB -1.001 30.739 31.823 -0.138 0.000 0.672 62 V HN 0.807 nan 8.190 nan 0.000 0.457 63 H N 0.739 119.532 119.070 -0.463 0.000 2.319 63 H HA -0.210 4.347 4.556 0.002 0.000 0.297 63 H C 2.290 177.508 175.328 -0.183 0.000 1.097 63 H CA 2.395 58.168 56.048 -0.459 0.000 1.285 63 H CB 0.245 29.355 29.762 -1.086 0.000 1.368 63 H HN 0.575 nan 8.280 nan 0.000 0.495 64 E N 0.357 120.364 120.200 -0.322 0.000 2.028 64 E HA -0.169 4.182 4.350 0.003 0.000 0.190 64 E C 2.557 178.910 176.600 -0.412 0.000 0.984 64 E CA 0.773 56.988 56.400 -0.309 0.000 0.800 64 E CB -0.190 29.387 29.700 -0.205 0.000 0.758 64 E HN 0.440 nan 8.360 nan 0.000 0.448 65 M N 0.950 120.285 119.600 -0.440 0.000 2.103 65 M HA -0.263 4.218 4.480 0.003 0.000 0.255 65 M C 1.935 177.613 176.300 -1.037 0.000 1.074 65 M CA 1.532 56.442 55.300 -0.649 0.000 1.090 65 M CB -0.046 32.207 32.600 -0.578 0.000 1.325 65 M HN 0.089 nan 8.290 nan 0.000 0.403 66 L N 0.711 121.468 121.223 -0.777 0.000 2.046 66 L HA -0.241 4.101 4.340 0.003 0.000 0.208 66 L C 2.281 178.774 176.870 -0.628 0.000 1.077 66 L CA 1.956 56.379 54.840 -0.695 0.000 0.747 66 L CB -1.564 40.279 42.059 -0.359 0.000 0.896 66 L HN 0.412 nan 8.230 nan 0.000 0.432 67 D N -0.589 119.420 120.400 -0.651 0.000 2.149 67 D HA -0.158 4.483 4.640 0.003 0.000 0.198 67 D C 2.092 178.147 176.300 -0.409 0.000 0.990 67 D CA 1.327 54.957 54.000 -0.617 0.000 0.839 67 D CB 0.045 40.476 40.800 -0.614 0.000 0.948 67 D HN 0.373 nan 8.370 nan 0.000 0.460 68 G N -0.237 108.294 108.800 -0.449 0.000 2.418 68 G HA2 -0.255 3.706 3.960 0.003 0.000 0.217 68 G HA3 -0.255 3.706 3.960 0.003 0.000 0.217 68 G C 1.459 176.252 174.900 -0.177 0.000 1.158 68 G CA 0.400 45.317 45.100 -0.305 0.000 0.771 68 G HN 0.190 nan 8.290 nan 0.000 0.545 69 F N 0.881 120.588 119.950 -0.404 0.000 2.102 69 F HA 0.055 4.584 4.527 0.002 0.000 0.298 69 F C 2.623 178.352 175.800 -0.120 0.000 1.105 69 F CA 0.845 58.544 58.000 -0.503 0.000 1.239 69 F CB -1.084 37.560 39.000 -0.593 0.000 0.991 69 F HN 0.065 nan 8.300 nan 0.000 0.474 70 R N 0.282 120.803 120.500 0.036 0.000 2.119 70 R HA -0.206 4.136 4.340 0.003 0.000 0.246 70 R C 1.983 178.306 176.300 0.038 0.000 1.146 70 R CA 2.355 58.454 56.100 -0.003 0.000 0.962 70 R CB -0.681 29.521 30.300 -0.162 0.000 0.863 70 R HN 0.279 nan 8.270 nan 0.000 0.442 71 T N 0.526 115.087 114.554 0.011 0.000 2.708 71 T HA -0.110 4.242 4.350 0.003 0.000 0.266 71 T C 1.864 176.625 174.700 0.103 0.000 1.037 71 T CA 1.440 63.559 62.100 0.031 0.000 1.146 71 T CB -0.339 68.528 68.868 -0.001 0.000 0.865 71 T HN 0.472 nan 8.240 nan 0.000 0.435 72 A N 1.370 124.312 122.820 0.203 0.000 1.877 72 A HA -0.029 4.293 4.320 0.003 0.000 0.216 72 A C 2.212 180.022 177.584 0.377 0.000 1.186 72 A CA 1.198 53.424 52.037 0.314 0.000 0.620 72 A CB -0.875 18.519 19.000 0.657 0.000 0.822 72 A HN 0.313 nan 8.150 nan 0.000 0.443 73 L N 0.224 121.699 121.223 0.420 0.000 1.971 73 L HA -0.218 4.123 4.340 0.003 0.000 0.215 73 L C 2.465 179.534 176.870 0.332 0.000 1.072 73 L CA 1.634 56.730 54.840 0.427 0.000 0.758 73 L CB -0.864 41.349 42.059 0.257 0.000 0.889 73 L HN 0.363 nan 8.230 nan 0.000 0.433 74 I N -1.216 119.463 120.570 0.183 0.000 2.185 74 I HA -0.422 3.749 4.170 0.003 0.000 0.246 74 I C 2.857 179.011 176.117 0.063 0.000 1.088 74 I CA 1.521 62.885 61.300 0.106 0.000 1.347 74 I CB -1.690 36.343 38.000 0.055 0.000 1.041 74 I HN 0.467 nan 8.210 nan 0.000 0.415 75 C N 1.134 120.448 119.300 0.024 0.000 2.418 75 C HA -0.225 4.236 4.460 0.003 0.000 0.280 75 C C 2.943 177.869 174.990 -0.107 0.000 1.223 75 C CA 1.087 60.058 59.018 -0.080 0.000 1.736 75 C CB -1.168 26.468 27.740 -0.174 0.000 2.056 75 C HN 0.476 nan 8.230 nan 0.000 0.459 76 H N 0.347 119.425 119.070 0.013 0.000 2.265 76 H HA -0.170 4.388 4.556 0.002 0.000 0.295 76 H C 2.325 177.530 175.328 -0.206 0.000 1.084 76 H CA 2.056 58.049 56.048 -0.092 0.000 1.261 76 H CB -1.267 28.453 29.762 -0.069 0.000 1.360 76 H HN 0.593 nan 8.280 nan 0.000 0.487 77 L N 0.591 121.784 121.223 -0.051 0.000 2.040 77 L HA -0.327 4.014 4.340 0.003 0.000 0.228 77 L C 2.609 179.422 176.870 -0.094 0.000 1.092 77 L CA 2.240 57.002 54.840 -0.131 0.000 0.805 77 L CB -0.571 41.536 42.059 0.079 0.000 0.905 77 L HN 0.281 nan 8.230 nan 0.000 0.443 78 A N -1.300 121.495 122.820 -0.041 0.000 1.972 78 A HA -0.179 4.142 4.320 0.003 0.000 0.219 78 A C 2.162 179.713 177.584 -0.055 0.000 1.169 78 A CA 2.117 54.131 52.037 -0.039 0.000 0.635 78 A CB -0.990 17.994 19.000 -0.025 0.000 0.810 78 A HN 0.617 nan 8.150 nan 0.000 0.446 79 T N 0.200 114.714 114.554 -0.066 0.000 2.746 79 T HA -0.153 4.198 4.350 0.003 0.000 0.267 79 T C 1.951 176.607 174.700 -0.074 0.000 1.039 79 T CA 1.822 63.884 62.100 -0.063 0.000 1.142 79 T CB -0.318 68.516 68.868 -0.056 0.000 0.866 79 T HN 0.480 nan 8.240 nan 0.000 0.444 80 M N 1.002 120.536 119.600 -0.110 0.000 2.067 80 M HA -0.030 4.451 4.480 0.003 0.000 0.260 80 M C 2.917 179.164 176.300 -0.088 0.000 1.069 80 M CA 1.647 56.873 55.300 -0.123 0.000 1.117 80 M CB -0.615 31.860 32.600 -0.208 0.000 1.334 80 M HN 0.296 nan 8.290 nan 0.000 0.407 81 A N 0.756 123.528 122.820 -0.081 0.000 1.884 81 A HA -0.244 4.078 4.320 0.003 0.000 0.219 81 A C 1.959 179.517 177.584 -0.043 0.000 1.197 81 A CA 2.223 54.228 52.037 -0.053 0.000 0.637 81 A CB -0.969 18.007 19.000 -0.039 0.000 0.827 81 A HN 0.599 nan 8.150 nan 0.000 0.450 82 E N -1.205 118.969 120.200 -0.043 0.000 2.077 82 E HA -0.248 4.103 4.350 0.003 0.000 0.193 82 E C 2.279 178.856 176.600 -0.039 0.000 0.989 82 E CA 1.238 57.616 56.400 -0.037 0.000 0.800 82 E CB -0.212 29.466 29.700 -0.036 0.000 0.746 82 E HN 0.466 nan 8.360 nan 0.000 0.452 83 R N 1.536 122.009 120.500 -0.046 0.000 2.096 83 R HA -0.165 4.177 4.340 0.003 0.000 0.240 83 R C 2.053 178.328 176.300 -0.041 0.000 1.139 83 R CA 1.907 57.980 56.100 -0.045 0.000 0.952 83 R CB -0.949 29.321 30.300 -0.050 0.000 0.854 83 R HN 0.168 nan 8.270 nan 0.000 0.436 84 A N -0.226 122.569 122.820 -0.041 0.000 1.851 84 A HA -0.154 4.168 4.320 0.003 0.000 0.216 84 A C 2.397 179.962 177.584 -0.030 0.000 1.195 84 A CA 2.174 54.191 52.037 -0.034 0.000 0.622 84 A CB -1.094 17.886 19.000 -0.033 0.000 0.831 84 A HN 0.184 nan 8.150 nan 0.000 0.444 85 V N 0.213 120.109 119.914 -0.029 0.000 2.370 85 V HA -0.387 3.735 4.120 0.003 0.000 0.252 85 V C 2.618 178.692 176.094 -0.033 0.000 1.068 85 V CA 2.461 64.745 62.300 -0.026 0.000 1.061 85 V CB -1.137 30.672 31.823 -0.024 0.000 0.656 85 V HN 0.675 nan 8.190 nan 0.000 0.455 86 Q N -0.544 119.234 119.800 -0.038 0.000 2.167 86 Q HA -0.033 4.309 4.340 0.003 0.000 0.202 86 Q C 1.844 177.813 176.000 -0.051 0.000 0.970 86 Q CA 1.046 56.822 55.803 -0.046 0.000 0.855 86 Q CB -0.134 28.578 28.738 -0.044 0.000 0.911 86 Q HN 0.547 nan 8.270 nan 0.000 0.438 87 L N -0.346 120.852 121.223 -0.042 0.000 2.645 87 L HA 0.163 4.505 4.340 0.003 0.000 0.234 87 L C 0.966 177.816 176.870 -0.034 0.000 1.165 87 L CA 0.327 55.144 54.840 -0.039 0.000 0.944 87 L CB -0.217 41.823 42.059 -0.032 0.000 1.149 87 L HN 0.444 nan 8.230 nan 0.000 0.446 88 G N -0.514 108.265 108.800 -0.035 0.000 2.199 88 G HA2 -0.251 3.711 3.960 0.003 0.000 0.254 88 G HA3 -0.251 3.711 3.960 0.003 0.000 0.254 88 G C 0.677 175.571 174.900 -0.011 0.000 0.982 88 G CA -0.075 45.012 45.100 -0.022 0.000 0.632 88 G HN 0.523 nan 8.290 nan 0.000 0.529 89 G N -1.144 107.648 108.800 -0.014 0.000 2.570 89 G HA2 0.548 4.510 3.960 0.003 0.000 0.276 89 G HA3 0.548 4.510 3.960 0.003 0.000 0.276 89 G C -0.368 174.527 174.900 -0.009 0.000 1.346 89 G CA 0.330 45.423 45.100 -0.010 0.000 1.034 89 G HN 1.069 nan 8.290 nan 0.000 0.512 90 V N 0.445 120.355 119.914 -0.007 0.000 2.447 90 V HA 0.553 4.675 4.120 0.003 0.000 0.292 90 V C 0.495 176.585 176.094 -0.006 0.000 1.021 90 V CA -0.719 61.578 62.300 -0.005 0.000 0.850 90 V CB 1.038 32.861 31.823 0.000 0.000 1.005 90 V HN 1.091 nan 8.190 nan 0.000 0.426 91 A N 6.786 129.601 122.820 -0.009 0.000 2.492 91 A HA 0.608 4.929 4.320 0.003 0.000 0.254 91 A C -0.338 177.244 177.584 -0.003 0.000 1.091 91 A CA 0.180 52.211 52.037 -0.010 0.000 0.768 91 A CB -0.053 18.939 19.000 -0.013 0.000 1.028 91 A HN 0.805 nan 8.150 nan 0.000 0.498 92 L N 2.958 124.180 121.223 -0.000 0.000 2.298 92 L HA 0.626 4.967 4.340 0.003 0.000 0.284 92 L C 0.897 177.773 176.870 0.010 0.000 1.013 92 L CA -0.120 54.724 54.840 0.006 0.000 0.824 92 L CB 1.840 43.903 42.059 0.007 0.000 1.221 92 L HN 0.848 nan 8.230 nan 0.000 0.418 93 G N 0.778 109.586 108.800 0.014 0.000 5.021 93 G HA2 0.152 4.114 3.960 0.003 0.000 0.254 93 G HA3 0.152 4.114 3.960 0.003 0.000 0.254 93 G C 0.104 175.018 174.900 0.023 0.000 0.932 93 G CA -0.095 45.017 45.100 0.020 0.000 0.743 93 G HN 0.515 nan 8.290 nan 0.000 0.441 94 T N -2.744 111.824 114.554 0.022 0.000 2.918 94 T HA 0.417 4.768 4.350 0.003 0.000 0.283 94 T C 1.658 176.375 174.700 0.028 0.000 1.001 94 T CA 0.400 62.514 62.100 0.024 0.000 1.041 94 T CB 1.687 70.568 68.868 0.020 0.000 1.028 94 T HN -0.100 nan 8.240 nan 0.000 0.511 95 T N 1.959 116.531 114.554 0.030 0.000 2.624 95 T HA -0.230 4.121 4.350 0.003 0.000 0.268 95 T C 2.285 177.003 174.700 0.031 0.000 1.041 95 T CA 1.929 64.049 62.100 0.034 0.000 1.159 95 T CB -0.456 68.434 68.868 0.036 0.000 0.863 95 T HN 0.792 nan 8.240 nan 0.000 0.434 96 Q N 1.224 121.041 119.800 0.027 0.000 2.029 96 Q HA -0.129 4.213 4.340 0.003 0.000 0.209 96 Q C 2.538 178.552 176.000 0.023 0.000 0.999 96 Q CA 1.530 57.348 55.803 0.024 0.000 0.857 96 Q CB -1.625 27.125 28.738 0.021 0.000 0.926 96 Q HN 0.474 nan 8.270 nan 0.000 0.415 97 V N 1.786 121.713 119.914 0.022 0.000 2.332 97 V HA -0.252 3.870 4.120 0.003 0.000 0.248 97 V C 2.580 178.689 176.094 0.024 0.000 1.055 97 V CA 1.580 63.892 62.300 0.021 0.000 1.038 97 V CB -0.627 31.207 31.823 0.019 0.000 0.651 97 V HN 0.239 nan 8.190 nan 0.000 0.450 98 I N 0.818 121.405 120.570 0.028 0.000 2.090 98 I HA -0.239 3.932 4.170 0.003 0.000 0.236 98 I C 2.502 178.637 176.117 0.031 0.000 1.064 98 I CA 1.931 63.250 61.300 0.031 0.000 1.324 98 I CB -1.810 36.211 38.000 0.035 0.000 1.044 98 I HN 0.456 nan 8.210 nan 0.000 0.399 99 N N 0.862 119.581 118.700 0.033 0.000 2.247 99 N HA -0.220 4.521 4.740 0.003 0.000 0.189 99 N C 1.923 177.450 175.510 0.029 0.000 1.009 99 N CA 1.935 55.005 53.050 0.034 0.000 0.872 99 N CB 0.121 38.629 38.487 0.035 0.000 0.980 99 N HN 0.379 nan 8.380 nan 0.000 0.436 100 S N 0.452 116.167 115.700 0.025 0.000 2.317 100 S HA 0.017 4.488 4.470 0.003 0.000 0.212 100 S C 1.479 176.091 174.600 0.021 0.000 1.030 100 S CA 0.869 59.082 58.200 0.022 0.000 0.970 100 S CB -0.061 63.151 63.200 0.019 0.000 0.928 100 S HN 0.387 nan 8.310 nan 0.000 0.451 101 K N 1.281 121.693 120.400 0.021 0.000 2.458 101 K HA 0.113 4.435 4.320 0.003 0.000 0.194 101 K C 0.385 176.998 176.600 0.021 0.000 1.024 101 K CA 0.008 56.307 56.287 0.019 0.000 1.108 101 K CB -0.036 32.475 32.500 0.018 0.000 0.846 101 K HN 0.337 nan 8.250 nan 0.000 0.518 102 T N 3.354 117.923 114.554 0.024 0.000 2.793 102 T HA 0.055 4.407 4.350 0.003 0.000 0.289 102 T C -1.562 173.150 174.700 0.020 0.000 0.956 102 T CA -1.390 60.724 62.100 0.024 0.000 1.177 102 T CB 0.613 69.497 68.868 0.028 0.000 0.897 102 T HN 0.084 nan 8.240 nan 0.000 0.533 103 P HA 0.214 nan 4.420 nan 0.000 0.255 103 P C -0.367 176.940 177.300 0.012 0.000 1.357 103 P CA 0.032 63.140 63.100 0.013 0.000 0.839 103 P CB 0.073 31.779 31.700 0.009 0.000 1.356 104 L N -0.026 121.207 121.223 0.016 0.000 2.322 104 L HA 0.412 4.754 4.340 0.003 0.000 0.281 104 L C 0.777 177.672 176.870 0.042 0.000 1.014 104 L CA -1.189 53.666 54.840 0.025 0.000 0.815 104 L CB 2.075 44.145 42.059 0.018 0.000 1.247 104 L HN -0.177 nan 8.230 nan 0.000 0.421 105 K N 1.617 122.045 120.400 0.047 0.000 2.469 105 K HA 0.029 4.351 4.320 0.003 0.000 0.274 105 K C 0.330 176.974 176.600 0.073 0.000 0.983 105 K CA 0.005 56.319 56.287 0.046 0.000 0.974 105 K CB 0.790 33.310 32.500 0.034 0.000 0.913 105 K HN 0.593 nan 8.250 nan 0.000 0.493 106 S N 2.658 118.395 115.700 0.063 0.000 2.568 106 S HA -0.058 4.414 4.470 0.003 0.000 0.282 106 S C -0.793 173.877 174.600 0.116 0.000 1.338 106 S CA -0.357 57.897 58.200 0.091 0.000 1.045 106 S CB 0.169 63.408 63.200 0.065 0.000 0.873 106 S HN 0.458 nan 8.310 nan 0.000 0.516 107 Y N 4.496 124.824 120.300 0.047 0.000 2.304 107 Y HA 0.391 4.942 4.550 0.003 0.000 0.328 107 Y C -2.010 173.920 175.900 0.049 0.000 1.123 107 Y CA -2.060 56.074 58.100 0.057 0.000 1.218 107 Y CB 0.686 39.197 38.460 0.084 0.000 1.207 107 Y HN 0.551 nan 8.280 nan 0.000 0.495 108 P HA -0.035 nan 4.420 nan 0.000 0.257 108 P C -0.528 176.725 177.300 -0.079 0.000 1.189 108 P CA 0.470 63.401 63.100 -0.283 0.000 0.780 108 P CB 0.308 31.726 31.700 -0.470 0.000 0.772 109 L N 3.104 124.334 121.223 0.012 0.000 2.672 109 L HA 0.100 4.442 4.340 0.003 0.000 0.236 109 L C 0.842 177.718 176.870 0.010 0.000 1.186 109 L CA 1.023 55.907 54.840 0.072 0.000 0.977 109 L CB -0.791 41.322 42.059 0.091 0.000 1.203 109 L HN 0.345 nan 8.230 nan 0.000 0.448 110 D N -2.334 118.024 120.400 -0.070 0.000 2.486 110 D HA 0.086 4.728 4.640 0.003 0.000 0.243 110 D C 0.713 176.877 176.300 -0.227 0.000 1.146 110 D CA -0.270 53.675 54.000 -0.091 0.000 0.821 110 D CB -0.043 40.742 40.800 -0.024 0.000 1.201 110 D HN 0.201 nan 8.370 nan 0.000 0.525 111 I N -1.476 118.917 120.570 -0.295 0.000 3.004 111 I HA 0.313 4.484 4.170 0.003 0.000 0.287 111 I C 0.576 176.406 176.117 -0.479 0.000 1.144 111 I CA -0.331 60.767 61.300 -0.337 0.000 1.353 111 I CB 0.622 38.343 38.000 -0.465 0.000 1.417 111 I HN -0.081 nan 8.210 nan 0.000 0.602 112 H N 0.372 119.465 119.070 0.040 0.000 2.636 112 H HA 0.128 4.685 4.556 0.002 0.000 0.202 112 H C 0.228 175.690 175.328 0.223 0.000 0.870 112 H CA -0.258 55.909 56.048 0.198 0.000 0.943 112 H CB 0.038 29.865 29.762 0.108 0.000 1.259 112 H HN 0.651 nan 8.280 nan 0.000 0.440 113 N N 2.513 121.348 118.700 0.224 0.000 2.412 113 N HA -0.054 4.688 4.740 0.003 0.000 0.254 113 N C 1.477 177.131 175.510 0.240 0.000 1.232 113 N CA 0.226 53.386 53.050 0.183 0.000 0.880 113 N CB 1.510 40.057 38.487 0.100 0.000 1.076 113 N HN -0.115 nan 8.380 nan 0.000 0.458 114 V N 3.918 123.972 119.914 0.234 0.000 2.218 114 V HA -0.345 3.776 4.120 0.003 0.000 0.251 114 V C 2.498 178.708 176.094 0.193 0.000 1.057 114 V CA 1.833 64.273 62.300 0.234 0.000 1.022 114 V CB -0.674 31.248 31.823 0.166 0.000 0.645 114 V HN 0.712 nan 8.190 nan 0.000 0.451 115 Q N -0.466 119.406 119.800 0.121 0.000 2.118 115 Q HA -0.297 4.045 4.340 0.003 0.000 0.211 115 Q C 2.034 178.083 176.000 0.081 0.000 0.998 115 Q CA 2.294 58.147 55.803 0.085 0.000 0.872 115 Q CB -0.911 27.860 28.738 0.056 0.000 0.925 115 Q HN 0.695 nan 8.270 nan 0.000 0.414 116 D N -0.392 120.041 120.400 0.055 0.000 2.106 116 D HA -0.166 4.475 4.640 0.003 0.000 0.191 116 D C 1.913 178.208 176.300 -0.008 0.000 0.997 116 D CA 1.154 55.140 54.000 -0.023 0.000 0.834 116 D CB -0.411 40.322 40.800 -0.111 0.000 0.956 116 D HN 0.403 nan 8.370 nan 0.000 0.448 117 H N -0.201 118.938 119.070 0.115 0.000 2.319 117 H HA -0.082 4.475 4.556 0.003 0.000 0.299 117 H C 2.314 177.746 175.328 0.173 0.000 1.092 117 H CA 0.695 56.867 56.048 0.206 0.000 1.302 117 H CB -0.342 29.549 29.762 0.215 0.000 1.373 117 H HN 0.094 nan 8.280 nan 0.000 0.497 118 L N 1.239 122.600 121.223 0.230 0.000 1.990 118 L HA -0.224 4.117 4.340 0.003 0.000 0.213 118 L C 2.542 179.486 176.870 0.124 0.000 1.072 118 L CA 1.731 56.652 54.840 0.135 0.000 0.755 118 L CB -0.615 41.495 42.059 0.086 0.000 0.889 118 L HN 0.128 nan 8.230 nan 0.000 0.432 119 K N -0.868 119.592 120.400 0.101 0.000 2.001 119 K HA -0.205 4.117 4.320 0.003 0.000 0.214 119 K C 2.080 178.741 176.600 0.103 0.000 1.050 119 K CA 1.569 57.903 56.287 0.078 0.000 0.934 119 K CB -0.254 32.271 32.500 0.042 0.000 0.718 119 K HN 0.246 nan 8.250 nan 0.000 0.443 120 E N 0.889 121.155 120.200 0.110 0.000 2.097 120 E HA -0.205 4.146 4.350 0.003 0.000 0.196 120 E C 2.157 178.940 176.600 0.305 0.000 1.000 120 E CA 1.214 57.702 56.400 0.146 0.000 0.804 120 E CB -0.259 29.460 29.700 0.031 0.000 0.740 120 E HN 0.308 nan 8.360 nan 0.000 0.454 121 L N 0.369 121.803 121.223 0.352 0.000 2.027 121 L HA -0.163 4.178 4.340 0.003 0.000 0.206 121 L C 2.644 179.676 176.870 0.269 0.000 1.074 121 L CA 1.106 56.141 54.840 0.326 0.000 0.745 121 L CB -0.648 41.523 42.059 0.188 0.000 0.898 121 L HN 0.065 nan 8.230 nan 0.000 0.433 122 A N 0.225 123.138 122.820 0.156 0.000 1.903 122 A HA -0.315 4.007 4.320 0.003 0.000 0.219 122 A C 1.907 179.587 177.584 0.160 0.000 1.191 122 A CA 2.455 54.567 52.037 0.126 0.000 0.638 122 A CB -0.740 18.316 19.000 0.093 0.000 0.823 122 A HN 0.407 nan 8.150 nan 0.000 0.451 123 D N -0.618 119.868 120.400 0.144 0.000 2.078 123 D HA -0.147 4.495 4.640 0.003 0.000 0.193 123 D C 2.295 178.668 176.300 0.123 0.000 0.990 123 D CA 1.473 55.541 54.000 0.114 0.000 0.827 123 D CB -0.396 40.457 40.800 0.089 0.000 0.975 123 D HN 0.448 nan 8.370 nan 0.000 0.451 124 R N -0.065 120.530 120.500 0.160 0.000 2.091 124 R HA -0.163 4.178 4.340 0.003 0.000 0.238 124 R C 2.410 178.740 176.300 0.051 0.000 1.136 124 R CA 0.857 57.022 56.100 0.109 0.000 0.959 124 R CB -1.065 29.321 30.300 0.144 0.000 0.856 124 R HN 0.350 nan 8.270 nan 0.000 0.437 125 Y N 1.530 121.829 120.300 -0.001 0.000 2.145 125 Y HA -0.174 4.378 4.550 0.003 0.000 0.286 125 Y C 2.780 178.649 175.900 -0.052 0.000 1.145 125 Y CA 1.350 59.422 58.100 -0.046 0.000 1.148 125 Y CB -0.693 37.754 38.460 -0.022 0.000 0.981 125 Y HN 0.143 nan 8.280 nan 0.000 0.507 126 A N 0.400 123.303 122.820 0.138 0.000 1.873 126 A HA -0.227 4.094 4.320 0.003 0.000 0.218 126 A C 2.170 179.762 177.584 0.013 0.000 1.193 126 A CA 2.074 54.151 52.037 0.067 0.000 0.629 126 A CB -0.998 18.044 19.000 0.070 0.000 0.826 126 A HN 0.363 nan 8.150 nan 0.000 0.447 127 I N 0.050 120.624 120.570 0.007 0.000 2.087 127 I HA -0.240 3.932 4.170 0.003 0.000 0.240 127 I C 2.561 178.647 176.117 -0.051 0.000 1.054 127 I CA 1.653 62.944 61.300 -0.016 0.000 1.311 127 I CB -1.709 36.284 38.000 -0.013 0.000 1.024 127 I HN 0.183 nan 8.210 nan 0.000 0.402 128 V N 1.343 121.190 119.914 -0.111 0.000 2.343 128 V HA -0.220 3.901 4.120 0.003 0.000 0.247 128 V C 2.863 178.866 176.094 -0.152 0.000 1.051 128 V CA 1.685 63.878 62.300 -0.178 0.000 1.036 128 V CB -1.352 30.239 31.823 -0.386 0.000 0.654 128 V HN 0.477 nan 8.190 nan 0.000 0.451 129 A N 0.796 123.534 122.820 -0.136 0.000 1.908 129 A HA -0.249 4.072 4.320 0.003 0.000 0.218 129 A C 2.115 179.662 177.584 -0.060 0.000 1.181 129 A CA 2.232 54.209 52.037 -0.099 0.000 0.627 129 A CB -0.649 18.323 19.000 -0.047 0.000 0.818 129 A HN 0.619 nan 8.150 nan 0.000 0.445 130 N N -0.044 118.632 118.700 -0.039 0.000 2.135 130 N HA -0.133 4.609 4.740 0.003 0.000 0.186 130 N C 1.535 177.032 175.510 -0.022 0.000 1.027 130 N CA 1.475 54.510 53.050 -0.026 0.000 0.849 130 N CB -0.575 37.904 38.487 -0.014 0.000 1.002 130 N HN 0.545 nan 8.380 nan 0.000 0.425 131 D N 1.237 121.626 120.400 -0.019 0.000 2.092 131 D HA -0.120 4.521 4.640 0.003 0.000 0.193 131 D C 1.942 178.243 176.300 0.002 0.000 0.994 131 D CA 0.634 54.631 54.000 -0.006 0.000 0.828 131 D CB -0.308 40.491 40.800 -0.001 0.000 0.963 131 D HN -0.000 nan 8.370 nan 0.000 0.450 132 V N 0.625 120.547 119.914 0.013 0.000 2.343 132 V HA -0.202 3.920 4.120 0.003 0.000 0.247 132 V C 2.670 178.759 176.094 -0.008 0.000 1.051 132 V CA 2.417 64.735 62.300 0.030 0.000 1.036 132 V CB -0.476 31.403 31.823 0.093 0.000 0.654 132 V HN 0.199 nan 8.190 nan 0.000 0.451 133 R N -0.511 119.973 120.500 -0.025 0.000 2.117 133 R HA -0.230 4.111 4.340 0.003 0.000 0.243 133 R C 2.262 178.544 176.300 -0.029 0.000 1.143 133 R CA 2.005 58.083 56.100 -0.037 0.000 0.968 133 R CB -0.158 30.116 30.300 -0.043 0.000 0.863 133 R HN 0.375 nan 8.270 nan 0.000 0.444 134 K N 0.139 120.526 120.400 -0.021 0.000 2.044 134 K HA 0.104 4.426 4.320 0.003 0.000 0.204 134 K C 1.856 178.446 176.600 -0.016 0.000 1.049 134 K CA 1.373 57.650 56.287 -0.018 0.000 0.945 134 K CB -0.515 31.977 32.500 -0.013 0.000 0.724 134 K HN 0.260 nan 8.250 nan 0.000 0.440 135 A N 1.187 123.999 122.820 -0.013 0.000 2.054 135 A HA -0.215 4.106 4.320 0.003 0.000 0.223 135 A C 2.046 179.618 177.584 -0.021 0.000 1.169 135 A CA 1.616 53.645 52.037 -0.014 0.000 0.655 135 A CB -1.017 17.977 19.000 -0.008 0.000 0.812 135 A HN 0.299 nan 8.150 nan 0.000 0.462 136 I N -0.625 119.930 120.570 -0.025 0.000 2.423 136 I HA -0.233 3.938 4.170 0.003 0.000 0.254 136 I C 2.555 178.657 176.117 -0.025 0.000 1.151 136 I CA 1.014 62.297 61.300 -0.029 0.000 1.421 136 I CB -0.691 37.288 38.000 -0.034 0.000 1.079 136 I HN 0.415 nan 8.210 nan 0.000 0.431 137 G N 0.943 109.730 108.800 -0.022 0.000 2.424 137 G HA2 -0.186 3.775 3.960 0.003 0.000 0.214 137 G HA3 -0.186 3.775 3.960 0.003 0.000 0.214 137 G C 1.397 176.287 174.900 -0.017 0.000 1.202 137 G CA 0.310 45.399 45.100 -0.019 0.000 0.793 137 G HN 0.436 nan 8.290 nan 0.000 0.534 138 E N 1.026 121.216 120.200 -0.016 0.000 2.333 138 E HA 0.034 4.385 4.350 0.003 0.000 0.200 138 E C 1.462 178.053 176.600 -0.016 0.000 1.010 138 E CA 0.192 56.584 56.400 -0.014 0.000 0.841 138 E CB -0.170 29.523 29.700 -0.012 0.000 0.757 138 E HN 0.368 nan 8.360 nan 0.000 0.508 139 A N 1.809 124.617 122.820 -0.019 0.000 2.500 139 A HA -0.038 4.284 4.320 0.003 0.000 0.285 139 A C 0.819 178.391 177.584 -0.020 0.000 1.183 139 A CA 0.152 52.176 52.037 -0.022 0.000 0.851 139 A CB 0.077 19.061 19.000 -0.026 0.000 1.091 139 A HN 0.105 nan 8.150 nan 0.000 0.521 140 K N 1.619 122.008 120.400 -0.018 0.000 2.007 140 K HA -0.076 4.246 4.320 0.003 0.000 0.206 140 K C 0.511 177.101 176.600 -0.017 0.000 1.047 140 K CA 0.991 57.268 56.287 -0.016 0.000 0.937 140 K CB -0.086 32.406 32.500 -0.014 0.000 0.718 140 K HN 0.779 nan 8.250 nan 0.000 0.438 141 D N 1.489 121.878 120.400 -0.019 0.000 2.417 141 D HA -0.052 4.589 4.640 0.003 0.000 0.250 141 D C 0.417 176.704 176.300 -0.022 0.000 1.166 141 D CA 0.151 54.139 54.000 -0.020 0.000 0.881 141 D CB 0.702 41.488 40.800 -0.023 0.000 1.164 141 D HN 0.043 nan 8.370 nan 0.000 0.467 142 D N 3.363 123.750 120.400 -0.020 0.000 2.092 142 D HA -0.183 4.458 4.640 0.003 0.000 0.193 142 D C 1.029 177.315 176.300 -0.023 0.000 0.994 142 D CA 1.142 55.130 54.000 -0.020 0.000 0.828 142 D CB 0.069 40.859 40.800 -0.018 0.000 0.963 142 D HN 0.548 nan 8.370 nan 0.000 0.450 143 D N 0.471 120.857 120.400 -0.023 0.000 2.103 143 D HA -0.128 4.514 4.640 0.003 0.000 0.190 143 D C 2.115 178.398 176.300 -0.030 0.000 0.997 143 D CA 1.490 55.474 54.000 -0.025 0.000 0.833 143 D CB -0.835 39.949 40.800 -0.026 0.000 0.961 143 D HN 0.136 nan 8.370 nan 0.000 0.447 144 T N 0.685 115.220 114.554 -0.032 0.000 2.778 144 T HA -0.173 4.178 4.350 0.003 0.000 0.269 144 T C 1.917 176.593 174.700 -0.040 0.000 1.050 144 T CA 1.579 63.656 62.100 -0.039 0.000 1.137 144 T CB -0.337 68.508 68.868 -0.037 0.000 0.860 144 T HN 0.245 nan 8.240 nan 0.000 0.468 145 A N 1.508 124.308 122.820 -0.033 0.000 1.855 145 A HA -0.127 4.194 4.320 0.003 0.000 0.215 145 A C 2.074 179.637 177.584 -0.035 0.000 1.191 145 A CA 2.048 54.065 52.037 -0.033 0.000 0.613 145 A CB -0.995 17.989 19.000 -0.028 0.000 0.829 145 A HN 0.532 nan 8.150 nan 0.000 0.442 146 D N -0.105 120.277 120.400 -0.030 0.000 2.103 146 D HA -0.192 4.449 4.640 0.003 0.000 0.190 146 D C 1.751 178.035 176.300 -0.027 0.000 0.997 146 D CA 1.964 55.949 54.000 -0.026 0.000 0.833 146 D CB -0.258 40.530 40.800 -0.021 0.000 0.961 146 D HN 0.455 nan 8.370 nan 0.000 0.447 147 I N -0.035 120.518 120.570 -0.028 0.000 2.181 147 I HA -0.320 3.852 4.170 0.003 0.000 0.247 147 I C 2.326 178.414 176.117 -0.047 0.000 1.081 147 I CA 0.980 62.264 61.300 -0.027 0.000 1.340 147 I CB -0.377 37.597 38.000 -0.043 0.000 1.036 147 I HN 0.216 nan 8.210 nan 0.000 0.417 148 L N -0.357 120.827 121.223 -0.065 0.000 2.109 148 L HA -0.132 4.210 4.340 0.003 0.000 0.207 148 L C 2.606 179.428 176.870 -0.080 0.000 1.086 148 L CA 1.276 56.065 54.840 -0.084 0.000 0.760 148 L CB -0.871 41.148 42.059 -0.067 0.000 0.910 148 L HN 0.197 nan 8.230 nan 0.000 0.437 149 T N 0.161 114.679 114.554 -0.061 0.000 2.720 149 T HA -0.216 4.135 4.350 0.003 0.000 0.268 149 T C 2.052 176.707 174.700 -0.075 0.000 1.037 149 T CA 1.449 63.512 62.100 -0.061 0.000 1.144 149 T CB -0.287 68.555 68.868 -0.044 0.000 0.864 149 T HN 0.443 nan 8.240 nan 0.000 0.444 150 A N 1.535 124.324 122.820 -0.051 0.000 1.877 150 A HA 0.154 4.476 4.320 0.003 0.000 0.216 150 A C 2.673 180.174 177.584 -0.139 0.000 1.186 150 A CA 1.915 53.941 52.037 -0.019 0.000 0.620 150 A CB -1.252 17.790 19.000 0.070 0.000 0.822 150 A HN 0.510 nan 8.150 nan 0.000 0.443 151 A N -0.529 122.122 122.820 -0.281 0.000 1.851 151 A HA -0.168 4.153 4.320 0.003 0.000 0.216 151 A C 2.511 179.828 177.584 -0.444 0.000 1.195 151 A CA 2.565 54.146 52.037 -0.761 0.000 0.622 151 A CB -1.339 17.414 19.000 -0.411 0.000 0.831 151 A HN 0.757 nan 8.150 nan 0.000 0.444 152 S N -0.554 115.016 115.700 -0.217 0.000 2.378 152 S HA -0.344 4.128 4.470 0.003 0.000 0.229 152 S C 2.167 176.633 174.600 -0.224 0.000 1.052 152 S CA 2.264 60.363 58.200 -0.168 0.000 1.084 152 S CB -0.459 62.676 63.200 -0.109 0.000 0.950 152 S HN 0.555 nan 8.310 nan 0.000 0.440 153 R N 0.747 121.127 120.500 -0.201 0.000 2.134 153 R HA -0.154 4.188 4.340 0.003 0.000 0.248 153 R C 1.915 178.044 176.300 -0.283 0.000 1.143 153 R CA 2.411 58.399 56.100 -0.187 0.000 0.957 153 R CB -0.607 29.619 30.300 -0.123 0.000 0.867 153 R HN 0.483 nan 8.270 nan 0.000 0.441 154 D N -0.547 119.603 120.400 -0.416 0.000 2.077 154 D HA -0.120 4.522 4.640 0.003 0.000 0.196 154 D C 1.851 177.473 176.300 -1.131 0.000 0.986 154 D CA 0.823 54.349 54.000 -0.791 0.000 0.829 154 D CB -0.263 40.088 40.800 -0.748 0.000 0.983 154 D HN 0.065 nan 8.370 nan 0.000 0.453 155 L N 1.267 122.025 121.223 -0.775 0.000 2.034 155 L HA -0.240 4.102 4.340 0.003 0.000 0.217 155 L C 1.833 178.528 176.870 -0.292 0.000 1.077 155 L CA 1.878 56.424 54.840 -0.489 0.000 0.769 155 L CB -1.165 40.710 42.059 -0.307 0.000 0.890 155 L HN 0.070 nan 8.230 nan 0.000 0.435 156 D N -0.625 119.629 120.400 -0.243 0.000 2.104 156 D HA -0.208 4.434 4.640 0.003 0.000 0.194 156 D C 2.208 178.468 176.300 -0.066 0.000 0.994 156 D CA 1.278 55.206 54.000 -0.120 0.000 0.830 156 D CB -0.076 40.653 40.800 -0.118 0.000 0.959 156 D HN 0.278 nan 8.370 nan 0.000 0.452 157 K N -0.057 120.252 120.400 -0.152 0.000 2.063 157 K HA -0.133 4.188 4.320 0.003 0.000 0.208 157 K C 2.184 178.764 176.600 -0.033 0.000 1.048 157 K CA 0.974 57.240 56.287 -0.034 0.000 0.928 157 K CB -0.286 32.134 32.500 -0.132 0.000 0.713 157 K HN 0.192 nan 8.250 nan 0.000 0.442 158 F N 0.656 120.367 119.950 -0.399 0.000 2.051 158 F HA -0.261 4.267 4.527 0.002 0.000 0.296 158 F C 2.398 177.968 175.800 -0.383 0.000 1.122 158 F CA 0.113 57.662 58.000 -0.751 0.000 1.201 158 F CB -0.403 37.987 39.000 -1.016 0.000 0.978 158 F HN 0.114 nan 8.300 nan 0.000 0.472 159 L N 0.665 121.915 121.223 0.044 0.000 1.997 159 L HA -0.277 4.064 4.340 0.003 0.000 0.216 159 L C 2.154 179.124 176.870 0.167 0.000 1.074 159 L CA 1.948 56.836 54.840 0.080 0.000 0.763 159 L CB -1.389 40.743 42.059 0.122 0.000 0.890 159 L HN 0.389 nan 8.230 nan 0.000 0.434 160 W N -0.202 121.111 121.300 0.022 0.000 2.318 160 W HA -0.299 4.362 4.660 0.002 0.000 0.313 160 W C 2.303 178.976 176.519 0.257 0.000 1.221 160 W CA 1.892 59.294 57.345 0.095 0.000 1.266 160 W CB -0.941 28.550 29.460 0.050 0.000 1.150 160 W HN 0.209 nan 8.180 nan 0.000 0.496 161 F N 0.533 120.377 119.950 -0.177 0.000 2.134 161 F HA -0.170 4.358 4.527 0.002 0.000 0.299 161 F C 2.377 178.090 175.800 -0.146 0.000 1.097 161 F CA 1.404 59.214 58.000 -0.317 0.000 1.264 161 F CB -1.368 37.611 39.000 -0.036 0.000 1.001 161 F HN -0.093 nan 8.300 nan 0.000 0.479 162 I N -0.386 120.269 120.570 0.141 0.000 2.142 162 I HA -0.278 3.893 4.170 0.003 0.000 0.240 162 I C 2.290 178.428 176.117 0.035 0.000 1.078 162 I CA 1.401 62.728 61.300 0.045 0.000 1.343 162 I CB -0.684 37.279 38.000 -0.061 0.000 1.046 162 I HN 0.116 nan 8.210 nan 0.000 0.405 163 E N 1.032 121.273 120.200 0.070 0.000 2.023 163 E HA -0.205 4.147 4.350 0.003 0.000 0.196 163 E C 2.261 178.897 176.600 0.060 0.000 1.003 163 E CA 1.855 58.307 56.400 0.086 0.000 0.809 163 E CB -0.156 29.632 29.700 0.148 0.000 0.755 163 E HN 0.347 nan 8.360 nan 0.000 0.449 164 S N 1.080 116.803 115.700 0.038 0.000 2.461 164 S HA -0.144 4.328 4.470 0.003 0.000 0.246 164 S C 1.367 175.931 174.600 -0.059 0.000 1.007 164 S CA 0.799 58.987 58.200 -0.021 0.000 0.976 164 S CB -0.202 62.877 63.200 -0.201 0.000 0.763 164 S HN 0.247 nan 8.310 nan 0.000 0.508 165 N N 0.495 119.158 118.700 -0.061 0.000 2.373 165 N HA 0.211 4.953 4.740 0.003 0.000 0.181 165 N C 0.029 175.530 175.510 -0.016 0.000 1.082 165 N CA 0.184 53.196 53.050 -0.063 0.000 0.885 165 N CB 0.213 38.649 38.487 -0.085 0.000 0.977 165 N HN 0.409 nan 8.380 nan 0.000 0.462 166 I N 2.820 123.396 120.570 0.009 0.000 2.396 166 I HA 0.013 4.184 4.170 0.003 0.000 0.289 166 I C 1.003 177.134 176.117 0.023 0.000 1.056 166 I CA -0.343 60.972 61.300 0.025 0.000 1.365 166 I CB 0.545 38.568 38.000 0.039 0.000 1.407 166 I HN 0.076 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.352 4.350 0.003 0.000 0.291 167 E CA 0.000 56.411 56.400 0.019 0.000 0.976 167 E CB 0.000 29.709 29.700 0.015 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440