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 3lqd_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KTAWEKIGSH GGEYGAEAVE RMFLGFPTTK TYFPHFDFTH DATA SEQUENCE GSEQIKAHGK KVSEALTKAV GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA NHHPSEFTPA VHASLDKFLA NVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 L N 3.608 124.839 121.223 0.014 0.000 2.305 2 L HA 0.602 4.942 4.340 0.000 0.000 0.281 2 L C 0.896 177.772 176.870 0.010 0.000 1.085 2 L CA -0.122 54.731 54.840 0.022 0.000 0.813 2 L CB 1.750 43.830 42.059 0.035 0.000 1.157 2 L HN 0.897 nan 8.230 nan 0.000 0.436 3 S N 3.023 118.728 115.700 0.008 0.000 2.603 3 S HA 0.308 4.779 4.470 0.000 0.000 0.268 3 S C -1.684 172.915 174.600 -0.002 0.000 1.317 3 S CA -1.206 56.995 58.200 0.001 0.000 1.012 3 S CB 1.031 64.230 63.200 -0.001 0.000 0.926 3 S HN 0.430 nan 8.310 nan 0.000 0.539 4 P HA -0.217 nan 4.420 nan 0.000 0.218 4 P C 1.459 178.752 177.300 -0.012 0.000 1.152 4 P CA 2.248 65.343 63.100 -0.009 0.000 0.857 4 P CB -0.386 31.308 31.700 -0.009 0.000 0.787 5 A N -0.087 122.727 122.820 -0.010 0.000 1.930 5 A HA -0.180 4.140 4.320 0.000 0.000 0.217 5 A C 2.082 179.658 177.584 -0.014 0.000 1.175 5 A CA 1.758 53.788 52.037 -0.013 0.000 0.627 5 A CB -1.214 17.779 19.000 -0.012 0.000 0.815 5 A HN 0.080 nan 8.150 nan 0.000 0.443 6 D N -0.011 120.385 120.400 -0.007 0.000 2.190 6 D HA -0.148 4.492 4.640 0.000 0.000 0.200 6 D C 1.858 178.147 176.300 -0.018 0.000 0.992 6 D CA 1.455 55.454 54.000 -0.002 0.000 0.854 6 D CB -0.143 40.668 40.800 0.018 0.000 0.936 6 D HN 0.537 nan 8.370 nan 0.000 0.462 7 K N -0.114 120.274 120.400 -0.021 0.000 2.116 7 K HA -0.004 4.316 4.320 0.000 0.000 0.203 7 K C 2.213 178.786 176.600 -0.046 0.000 1.052 7 K CA 0.830 57.096 56.287 -0.037 0.000 0.952 7 K CB -0.038 32.447 32.500 -0.025 0.000 0.729 7 K HN -0.012 nan 8.250 nan 0.000 0.446 8 T N 1.788 116.323 114.554 -0.032 0.000 2.595 8 T HA -0.143 4.207 4.350 0.000 0.000 0.264 8 T C 1.578 176.257 174.700 -0.034 0.000 1.058 8 T CA 1.565 63.647 62.100 -0.030 0.000 1.166 8 T CB -0.389 68.465 68.868 -0.022 0.000 0.863 8 T HN 0.169 nan 8.240 nan 0.000 0.415 9 N N 0.965 119.644 118.700 -0.034 0.000 2.258 9 N HA -0.021 4.719 4.740 0.000 0.000 0.187 9 N C 1.788 177.272 175.510 -0.044 0.000 1.012 9 N CA 0.897 53.924 53.050 -0.038 0.000 0.870 9 N CB -0.362 38.102 38.487 -0.038 0.000 0.977 9 N HN 0.455 nan 8.380 nan 0.000 0.434 10 I N 0.882 121.409 120.570 -0.071 0.000 2.270 10 I HA -0.141 4.029 4.170 0.000 0.000 0.239 10 I C 2.110 178.182 176.117 -0.075 0.000 1.080 10 I CA 0.644 61.867 61.300 -0.127 0.000 1.383 10 I CB -0.108 37.703 38.000 -0.315 0.000 1.097 10 I HN -0.028 nan 8.210 nan 0.000 0.420 11 K N 0.567 120.913 120.400 -0.091 0.000 2.015 11 K HA -0.206 4.115 4.320 0.000 0.000 0.216 11 K C 2.121 178.738 176.600 0.028 0.000 1.052 11 K CA 2.317 58.584 56.287 -0.034 0.000 0.937 11 K CB -0.591 31.881 32.500 -0.045 0.000 0.719 11 K HN 0.267 nan 8.250 nan 0.000 0.446 12 T N 1.091 115.646 114.554 0.002 0.000 2.597 12 T HA -0.266 4.084 4.350 0.000 0.000 0.267 12 T C 1.962 176.666 174.700 0.006 0.000 1.053 12 T CA 1.875 63.977 62.100 0.003 0.000 1.165 12 T CB -0.452 68.408 68.868 -0.013 0.000 0.863 12 T HN 0.440 nan 8.240 nan 0.000 0.427 13 A N 0.728 123.548 122.820 -0.000 0.000 1.892 13 A HA -0.154 4.166 4.320 0.000 0.000 0.218 13 A C 2.210 179.776 177.584 -0.030 0.000 1.188 13 A CA 1.548 53.565 52.037 -0.032 0.000 0.631 13 A CB -1.055 17.928 19.000 -0.028 0.000 0.822 13 A HN 0.730 nan 8.150 nan 0.000 0.447 14 W N 0.460 121.686 121.300 -0.124 0.000 2.467 14 W HA -0.051 4.609 4.660 0.000 0.000 0.275 14 W C 1.824 178.310 176.519 -0.054 0.000 1.239 14 W CA 1.418 58.704 57.345 -0.099 0.000 1.266 14 W CB -0.121 29.262 29.460 -0.128 0.000 1.112 14 W HN 0.570 nan 8.180 nan 0.000 0.576 15 E N 0.060 120.337 120.200 0.129 0.000 2.153 15 E HA -0.178 4.172 4.350 0.000 0.000 0.194 15 E C 1.480 178.093 176.600 0.021 0.000 0.988 15 E CA 0.908 57.353 56.400 0.074 0.000 0.811 15 E CB -0.032 29.698 29.700 0.050 0.000 0.746 15 E HN -0.059 nan 8.360 nan 0.000 0.466 16 K N 0.404 120.786 120.400 -0.030 0.000 2.627 16 K HA 0.040 4.360 4.320 0.000 0.000 0.212 16 K C 0.619 177.152 176.600 -0.112 0.000 1.041 16 K CA 0.197 56.456 56.287 -0.048 0.000 1.205 16 K CB 0.308 32.774 32.500 -0.057 0.000 0.936 16 K HN 0.120 nan 8.250 nan 0.000 0.489 17 I N 0.043 120.544 120.570 -0.114 0.000 3.968 17 I HA 0.009 4.179 4.170 0.000 0.000 0.328 17 I C 1.234 177.427 176.117 0.128 0.000 1.290 17 I CA 0.321 61.575 61.300 -0.078 0.000 1.163 17 I CB 0.002 37.781 38.000 -0.369 0.000 1.024 17 I HN 0.407 nan 8.210 nan 0.000 0.413 18 G N 0.871 109.727 108.800 0.093 0.000 2.582 18 G HA2 -0.385 3.575 3.960 0.000 0.000 0.300 18 G HA3 -0.385 3.575 3.960 0.000 0.000 0.300 18 G C 0.753 175.649 174.900 -0.006 0.000 1.300 18 G CA 0.507 45.646 45.100 0.065 0.000 0.959 18 G HN 0.592 nan 8.290 nan 0.000 0.548 19 S N -0.763 114.857 115.700 -0.133 0.000 2.622 19 S HA 0.276 4.746 4.470 0.000 0.000 0.236 19 S C 1.191 175.627 174.600 -0.273 0.000 0.956 19 S CA 0.717 58.817 58.200 -0.168 0.000 0.971 19 S CB -0.009 63.091 63.200 -0.167 0.000 0.782 19 S HN 0.655 nan 8.310 nan 0.000 0.468 20 H N 1.112 120.107 119.070 -0.124 0.000 2.525 20 H HA 0.185 4.741 4.556 0.000 0.000 0.275 20 H C 2.400 177.360 175.328 -0.613 0.000 0.984 20 H CA 0.707 56.534 56.048 -0.368 0.000 1.264 20 H CB -0.543 29.000 29.762 -0.364 0.000 1.432 20 H HN 0.595 nan 8.280 nan 0.000 0.549 21 G N 0.866 109.578 108.800 -0.147 0.000 2.656 21 G HA2 -0.349 3.611 3.960 0.000 0.000 0.223 21 G HA3 -0.349 3.611 3.960 0.000 0.000 0.223 21 G C 1.928 176.792 174.900 -0.059 0.000 1.130 21 G CA 1.206 46.302 45.100 -0.007 0.000 0.758 21 G HN 0.507 nan 8.290 nan 0.000 0.608 22 G N -0.158 108.586 108.800 -0.094 0.000 2.598 22 G HA2 0.143 4.104 3.960 0.000 0.000 0.215 22 G HA3 0.143 4.104 3.960 0.000 0.000 0.215 22 G C 1.563 176.401 174.900 -0.104 0.000 1.131 22 G CA 1.032 46.099 45.100 -0.055 0.000 0.785 22 G HN 0.501 nan 8.290 nan 0.000 0.539 23 E N -0.360 119.686 120.200 -0.257 0.000 2.250 23 E HA 0.075 4.425 4.350 0.000 0.000 0.192 23 E C 1.709 178.179 176.600 -0.217 0.000 0.986 23 E CA 0.328 56.576 56.400 -0.254 0.000 0.849 23 E CB -0.127 29.382 29.700 -0.318 0.000 0.797 23 E HN 0.541 nan 8.360 nan 0.000 0.482 24 Y N 0.099 120.344 120.300 -0.092 0.000 2.314 24 Y HA 0.100 4.650 4.550 0.000 0.000 0.293 24 Y C 2.367 178.243 175.900 -0.040 0.000 1.129 24 Y CA 0.824 58.865 58.100 -0.099 0.000 1.201 24 Y CB -1.142 37.249 38.460 -0.114 0.000 0.999 24 Y HN 0.082 nan 8.280 nan 0.000 0.541 25 G N 0.192 109.048 108.800 0.093 0.000 2.459 25 G HA2 -0.259 3.702 3.960 0.000 0.000 0.217 25 G HA3 -0.259 3.702 3.960 0.000 0.000 0.217 25 G C 1.989 176.910 174.900 0.035 0.000 1.183 25 G CA 1.412 46.548 45.100 0.060 0.000 0.776 25 G HN 0.472 nan 8.290 nan 0.000 0.552 26 A N 0.672 123.514 122.820 0.035 0.000 1.883 26 A HA -0.082 4.238 4.320 0.000 0.000 0.217 26 A C 2.204 179.810 177.584 0.037 0.000 1.186 26 A CA 2.147 54.214 52.037 0.051 0.000 0.624 26 A CB -0.595 18.436 19.000 0.052 0.000 0.822 26 A HN 0.507 nan 8.150 nan 0.000 0.444 27 E N -0.229 119.996 120.200 0.042 0.000 2.077 27 E HA -0.123 4.227 4.350 0.000 0.000 0.193 27 E C 2.123 178.724 176.600 0.001 0.000 0.989 27 E CA 1.101 57.526 56.400 0.043 0.000 0.800 27 E CB -0.264 29.499 29.700 0.105 0.000 0.746 27 E HN 0.521 nan 8.360 nan 0.000 0.452 28 A N 0.655 123.473 122.820 -0.003 0.000 1.898 28 A HA -0.104 4.216 4.320 0.000 0.000 0.216 28 A C 2.421 179.929 177.584 -0.126 0.000 1.181 28 A CA 1.189 53.194 52.037 -0.053 0.000 0.620 28 A CB -0.757 18.221 19.000 -0.037 0.000 0.819 28 A HN 0.254 nan 8.150 nan 0.000 0.442 29 V N 0.098 119.922 119.914 -0.150 0.000 2.469 29 V HA -0.275 3.845 4.120 0.000 0.000 0.251 29 V C 2.491 178.350 176.094 -0.393 0.000 1.064 29 V CA 2.512 64.610 62.300 -0.336 0.000 1.066 29 V CB -0.410 31.297 31.823 -0.193 0.000 0.667 29 V HN 0.763 nan 8.190 nan 0.000 0.461 30 E N -0.503 119.619 120.200 -0.130 0.000 2.076 30 E HA -0.180 4.170 4.350 0.000 0.000 0.190 30 E C 2.442 178.997 176.600 -0.075 0.000 0.979 30 E CA 0.716 57.091 56.400 -0.041 0.000 0.807 30 E CB 0.000 29.689 29.700 -0.019 0.000 0.761 30 E HN 0.540 nan 8.360 nan 0.000 0.454 31 R N 0.138 120.586 120.500 -0.086 0.000 2.105 31 R HA -0.141 4.199 4.340 0.000 0.000 0.239 31 R C 2.456 178.738 176.300 -0.030 0.000 1.135 31 R CA 1.495 57.556 56.100 -0.065 0.000 0.967 31 R CB -0.279 29.982 30.300 -0.066 0.000 0.861 31 R HN 0.306 nan 8.270 nan 0.000 0.442 32 M N 0.143 119.686 119.600 -0.095 0.000 2.315 32 M HA -0.202 4.278 4.480 0.000 0.000 0.264 32 M C 1.625 177.916 176.300 -0.016 0.000 1.075 32 M CA 1.923 57.190 55.300 -0.055 0.000 1.093 32 M CB -0.223 32.172 32.600 -0.343 0.000 1.251 32 M HN 0.012 nan 8.290 nan 0.000 0.449 33 F N 0.625 120.543 119.950 -0.054 0.000 2.184 33 F HA -0.269 4.258 4.527 0.000 0.000 0.301 33 F C 2.249 178.004 175.800 -0.075 0.000 1.076 33 F CA 1.313 59.240 58.000 -0.121 0.000 1.295 33 F CB -1.033 37.723 39.000 -0.408 0.000 1.026 33 F HN 0.250 nan 8.300 nan 0.000 0.494 34 L N -1.251 120.021 121.223 0.082 0.000 2.249 34 L HA 0.049 4.389 4.340 0.000 0.000 0.207 34 L C 2.534 179.369 176.870 -0.058 0.000 1.090 34 L CA 1.105 55.950 54.840 0.008 0.000 0.802 34 L CB -0.920 41.119 42.059 -0.033 0.000 0.947 34 L HN 0.249 nan 8.230 nan 0.000 0.453 35 G N -0.700 108.036 108.800 -0.107 0.000 2.539 35 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 35 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 35 G C 0.334 174.829 174.900 -0.675 0.000 1.141 35 G CA 0.063 44.916 45.100 -0.411 0.000 0.806 35 G HN 0.256 nan 8.290 nan 0.000 0.533 36 F N 0.391 120.367 119.950 0.043 0.000 2.872 36 F HA 0.335 4.862 4.527 -0.000 0.000 0.365 36 F C -1.855 174.007 175.800 0.103 0.000 1.296 36 F CA -1.964 56.075 58.000 0.064 0.000 1.199 36 F CB 2.166 41.201 39.000 0.059 0.000 1.687 36 F HN -0.122 nan 8.300 nan 0.000 0.604 37 P HA -0.170 nan 4.420 nan 0.000 0.223 37 P C 1.716 179.159 177.300 0.239 0.000 1.144 37 P CA 1.486 64.715 63.100 0.215 0.000 0.783 37 P CB -0.279 31.503 31.700 0.136 0.000 0.771 38 T N -3.084 111.610 114.554 0.232 0.000 2.946 38 T HA -0.156 4.195 4.350 0.000 0.000 0.271 38 T C 1.640 176.519 174.700 0.298 0.000 1.104 38 T CA 1.913 64.145 62.100 0.221 0.000 1.114 38 T CB -1.601 67.377 68.868 0.184 0.000 0.867 38 T HN 0.294 nan 8.240 nan 0.000 0.513 39 T N 0.012 114.786 114.554 0.367 0.000 2.942 39 T HA 0.054 4.404 4.350 0.000 0.000 0.265 39 T C 1.848 176.969 174.700 0.701 0.000 1.062 39 T CA 0.524 62.911 62.100 0.478 0.000 1.139 39 T CB -0.353 68.709 68.868 0.323 0.000 0.883 39 T HN 0.478 nan 8.240 nan 0.000 0.468 40 K N 0.908 121.697 120.400 0.650 0.000 2.089 40 K HA -0.168 4.152 4.320 0.000 0.000 0.210 40 K C 2.429 179.338 176.600 0.514 0.000 1.048 40 K CA 1.761 58.404 56.287 0.593 0.000 0.926 40 K CB -1.171 31.573 32.500 0.406 0.000 0.714 40 K HN 0.305 nan 8.250 nan 0.000 0.448 41 T N 0.791 115.530 114.554 0.309 0.000 2.771 41 T HA -0.223 4.127 4.350 0.000 0.000 0.262 41 T C 1.258 175.948 174.700 -0.017 0.000 1.027 41 T CA 1.707 63.858 62.100 0.087 0.000 1.159 41 T CB -0.363 68.483 68.868 -0.037 0.000 0.844 41 T HN 0.291 nan 8.240 nan 0.000 0.478 42 Y N -1.116 119.235 120.300 0.085 0.000 2.529 42 Y HA 0.251 4.801 4.550 -0.000 0.000 0.290 42 Y C 0.530 176.082 175.900 -0.581 0.000 1.177 42 Y CA -0.015 57.931 58.100 -0.256 0.000 1.305 42 Y CB 0.141 38.368 38.460 -0.389 0.000 1.047 42 Y HN 0.219 nan 8.280 nan 0.000 0.522 43 F N -0.699 119.355 119.950 0.173 0.000 2.733 43 F HA 0.304 4.831 4.527 0.000 0.000 0.380 43 F C -1.855 173.913 175.800 -0.054 0.000 1.324 43 F CA -1.630 56.342 58.000 -0.047 0.000 1.178 43 F CB 0.570 39.478 39.000 -0.154 0.000 1.093 43 F HN -0.135 nan 8.300 nan 0.000 0.512 44 P HA -0.142 nan 4.420 nan 0.000 0.239 44 P C 0.595 177.954 177.300 0.098 0.000 1.184 44 P CA 1.359 64.505 63.100 0.078 0.000 0.760 44 P CB -0.234 31.504 31.700 0.064 0.000 0.884 45 H N -2.970 116.123 119.070 0.040 0.000 2.469 45 H HA 0.386 4.942 4.556 0.000 0.000 0.286 45 H C -0.782 174.655 175.328 0.182 0.000 1.106 45 H CA -0.934 55.168 56.048 0.089 0.000 1.055 45 H CB -0.737 29.096 29.762 0.118 0.000 1.618 45 H HN -0.051 nan 8.280 nan 0.000 0.559 46 F N 0.995 120.636 119.950 -0.514 0.000 2.577 46 F HA 0.309 4.836 4.527 0.001 0.000 0.318 46 F C -0.060 175.417 175.800 -0.539 0.000 1.065 46 F CA -1.351 56.326 58.000 -0.540 0.000 0.929 46 F CB 1.986 40.673 39.000 -0.521 0.000 1.237 46 F HN -0.024 nan 8.300 nan 0.000 0.468 47 D N 1.489 121.744 120.400 -0.241 0.000 2.277 47 D HA 0.209 4.849 4.640 0.000 0.000 0.249 47 D C 0.060 176.420 176.300 0.101 0.000 1.134 47 D CA 0.338 54.259 54.000 -0.132 0.000 0.863 47 D CB 0.540 41.286 40.800 -0.090 0.000 1.143 47 D HN 0.190 nan 8.370 nan 0.000 0.458 48 F N 0.530 120.454 119.950 -0.043 0.000 2.557 48 F HA 0.073 4.601 4.527 0.000 0.000 0.278 48 F C 1.188 176.981 175.800 -0.012 0.000 1.051 48 F CA -0.033 57.922 58.000 -0.075 0.000 1.357 48 F CB -1.123 37.778 39.000 -0.165 0.000 1.104 48 F HN 0.196 nan 8.300 nan 0.000 0.654 49 T N 2.234 116.910 114.554 0.204 0.000 2.481 49 T HA -0.285 4.065 4.350 0.000 0.000 0.199 49 T C 0.105 174.916 174.700 0.185 0.000 1.014 49 T CA 0.404 62.595 62.100 0.152 0.000 1.179 49 T CB -0.534 68.394 68.868 0.099 0.000 0.990 49 T HN 0.162 nan 8.240 nan 0.000 0.431 50 H N 2.094 121.200 119.070 0.061 0.000 3.237 50 H HA 0.082 4.639 4.556 0.000 0.000 0.263 50 H C 1.538 176.892 175.328 0.043 0.000 0.854 50 H CA 1.352 57.428 56.048 0.047 0.000 1.416 50 H CB -0.822 28.960 29.762 0.033 0.000 1.432 50 H HN 1.089 nan 8.280 nan 0.000 0.529 51 G N 3.196 112.216 108.800 0.367 0.000 2.176 51 G HA2 -0.282 3.678 3.960 0.000 0.000 0.232 51 G HA3 -0.282 3.678 3.960 0.000 0.000 0.232 51 G C 0.526 175.492 174.900 0.111 0.000 0.986 51 G CA 0.543 45.752 45.100 0.182 0.000 0.643 51 G HN 0.943 nan 8.290 nan 0.000 0.522 52 S N 0.086 115.859 115.700 0.123 0.000 2.643 52 S HA 0.063 4.533 4.470 0.000 0.000 0.310 52 S C 1.587 176.224 174.600 0.061 0.000 1.253 52 S CA 1.306 59.559 58.200 0.088 0.000 1.047 52 S CB 0.388 63.665 63.200 0.129 0.000 0.767 52 S HN 0.488 nan 8.310 nan 0.000 0.498 53 E N 2.817 123.030 120.200 0.022 0.000 2.208 53 E HA -0.152 4.198 4.350 0.000 0.000 0.193 53 E C 1.963 178.563 176.600 0.000 0.000 0.988 53 E CA 0.786 57.192 56.400 0.010 0.000 0.828 53 E CB -0.036 29.659 29.700 -0.009 0.000 0.763 53 E HN 0.826 nan 8.360 nan 0.000 0.478 54 Q N 0.810 120.586 119.800 -0.040 0.000 2.079 54 Q HA -0.105 4.236 4.340 0.000 0.000 0.200 54 Q C 2.087 178.124 176.000 0.061 0.000 0.974 54 Q CA 0.945 56.670 55.803 -0.131 0.000 0.840 54 Q CB 0.101 28.596 28.738 -0.404 0.000 0.898 54 Q HN 0.259 nan 8.270 nan 0.000 0.430 55 I N 0.320 120.986 120.570 0.160 0.000 2.315 55 I HA -0.262 3.908 4.170 0.000 0.000 0.248 55 I C 2.174 178.398 176.117 0.179 0.000 1.117 55 I CA 0.719 62.170 61.300 0.251 0.000 1.404 55 I CB -0.089 38.051 38.000 0.234 0.000 1.071 55 I HN 0.098 nan 8.210 nan 0.000 0.419 56 K N 0.797 121.265 120.400 0.114 0.000 2.044 56 K HA -0.169 4.151 4.320 0.000 0.000 0.210 56 K C 2.133 178.782 176.600 0.080 0.000 1.049 56 K CA 1.852 58.185 56.287 0.077 0.000 0.927 56 K CB -0.528 32.001 32.500 0.048 0.000 0.713 56 K HN 0.339 nan 8.250 nan 0.000 0.443 57 A N 0.049 122.924 122.820 0.091 0.000 1.970 57 A HA -0.151 4.169 4.320 0.000 0.000 0.216 57 A C 2.031 179.712 177.584 0.163 0.000 1.170 57 A CA 1.542 53.638 52.037 0.098 0.000 0.645 57 A CB -0.559 18.484 19.000 0.073 0.000 0.816 57 A HN 0.394 nan 8.150 nan 0.000 0.447 58 H N -0.176 118.981 119.070 0.145 0.000 2.357 58 H HA 0.013 4.569 4.556 0.000 0.000 0.301 58 H C 2.151 177.575 175.328 0.160 0.000 1.082 58 H CA 1.718 57.896 56.048 0.216 0.000 1.342 58 H CB -0.455 29.537 29.762 0.383 0.000 1.389 58 H HN 0.332 nan 8.280 nan 0.000 0.511 59 G N 0.473 109.302 108.800 0.048 0.000 2.422 59 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 59 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 59 G C 1.704 176.603 174.900 -0.001 0.000 1.146 59 G CA 0.751 45.847 45.100 -0.006 0.000 0.769 59 G HN 0.435 nan 8.290 nan 0.000 0.547 60 K N 0.687 121.099 120.400 0.020 0.000 2.009 60 K HA -0.137 4.184 4.320 0.000 0.000 0.210 60 K C 2.485 179.102 176.600 0.030 0.000 1.049 60 K CA 1.523 57.827 56.287 0.027 0.000 0.929 60 K CB -0.221 32.298 32.500 0.032 0.000 0.714 60 K HN 0.226 nan 8.250 nan 0.000 0.440 61 K N 0.216 120.623 120.400 0.012 0.000 2.044 61 K HA -0.146 4.174 4.320 0.000 0.000 0.210 61 K C 2.107 178.693 176.600 -0.022 0.000 1.049 61 K CA 1.718 58.009 56.287 0.006 0.000 0.927 61 K CB -0.198 32.317 32.500 0.025 0.000 0.713 61 K HN 0.012 nan 8.250 nan 0.000 0.443 62 V N 1.711 121.560 119.914 -0.108 0.000 2.307 62 V HA -0.272 3.848 4.120 0.000 0.000 0.245 62 V C 2.592 178.724 176.094 0.063 0.000 1.045 62 V CA 2.214 64.478 62.300 -0.060 0.000 1.024 62 V CB -0.536 31.216 31.823 -0.119 0.000 0.651 62 V HN 0.470 nan 8.190 nan 0.000 0.449 63 S N 0.300 116.065 115.700 0.110 0.000 2.356 63 S HA -0.295 4.175 4.470 0.000 0.000 0.223 63 S C 1.820 176.558 174.600 0.230 0.000 1.032 63 S CA 1.820 60.166 58.200 0.243 0.000 1.005 63 S CB -0.670 62.663 63.200 0.222 0.000 0.867 63 S HN 0.676 nan 8.310 nan 0.000 0.449 64 E N 1.895 122.181 120.200 0.144 0.000 2.171 64 E HA -0.082 4.268 4.350 0.000 0.000 0.197 64 E C 2.329 178.983 176.600 0.090 0.000 0.997 64 E CA 1.122 57.593 56.400 0.118 0.000 0.810 64 E CB -0.495 29.255 29.700 0.083 0.000 0.738 64 E HN 0.735 nan 8.360 nan 0.000 0.467 65 A N 0.712 123.578 122.820 0.077 0.000 1.898 65 A HA -0.144 4.176 4.320 0.000 0.000 0.216 65 A C 2.113 179.714 177.584 0.028 0.000 1.181 65 A CA 1.094 53.160 52.037 0.050 0.000 0.620 65 A CB -0.525 18.504 19.000 0.048 0.000 0.819 65 A HN 0.166 nan 8.150 nan 0.000 0.442 66 L N -0.617 120.635 121.223 0.048 0.000 2.291 66 L HA -0.079 4.261 4.340 0.000 0.000 0.214 66 L C 2.521 179.241 176.870 -0.249 0.000 1.120 66 L CA 1.274 56.099 54.840 -0.025 0.000 0.799 66 L CB -0.833 41.263 42.059 0.061 0.000 0.925 66 L HN 0.277 nan 8.230 nan 0.000 0.446 67 T N -0.339 114.161 114.554 -0.090 0.000 2.737 67 T HA -0.217 4.133 4.350 0.000 0.000 0.265 67 T C 1.952 176.614 174.700 -0.062 0.000 1.038 67 T CA 1.335 63.372 62.100 -0.105 0.000 1.144 67 T CB -0.092 68.835 68.868 0.098 0.000 0.866 67 T HN 0.247 nan 8.240 nan 0.000 0.434 68 K N 0.973 121.381 120.400 0.014 0.000 2.097 68 K HA -0.049 4.271 4.320 0.000 0.000 0.206 68 K C 2.462 179.119 176.600 0.094 0.000 1.049 68 K CA 1.184 57.513 56.287 0.071 0.000 0.933 68 K CB -0.272 32.243 32.500 0.025 0.000 0.717 68 K HN 0.294 nan 8.250 nan 0.000 0.442 69 A N 0.516 123.351 122.820 0.025 0.000 1.873 69 A HA -0.091 4.229 4.320 0.000 0.000 0.215 69 A C 2.176 179.801 177.584 0.069 0.000 1.186 69 A CA 1.449 53.527 52.037 0.070 0.000 0.616 69 A CB -0.548 18.512 19.000 0.101 0.000 0.823 69 A HN 0.159 nan 8.150 nan 0.000 0.442 70 V N 0.178 120.018 119.914 -0.124 0.000 2.594 70 V HA -0.162 3.958 4.120 0.000 0.000 0.253 70 V C 2.745 178.775 176.094 -0.107 0.000 1.069 70 V CA 1.638 63.779 62.300 -0.264 0.000 1.082 70 V CB -1.405 30.061 31.823 -0.596 0.000 0.680 70 V HN 0.626 nan 8.190 nan 0.000 0.469 71 G N -0.173 108.621 108.800 -0.010 0.000 2.442 71 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 71 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 71 G C 0.574 175.418 174.900 -0.092 0.000 1.141 71 G CA 0.906 46.007 45.100 0.002 0.000 0.763 71 G HN 0.695 nan 8.290 nan 0.000 0.554 72 H N -0.892 118.159 119.070 -0.032 0.000 2.380 72 H HA 0.415 4.971 4.556 0.000 0.000 0.231 72 H C 0.764 176.086 175.328 -0.010 0.000 1.415 72 H CA -0.698 55.340 56.048 -0.017 0.000 1.433 72 H CB 0.412 30.169 29.762 -0.007 0.000 1.544 72 H HN 0.086 nan 8.280 nan 0.000 0.503 73 L N -0.267 121.002 121.223 0.077 0.000 2.492 73 L HA 0.011 4.351 4.340 0.000 0.000 0.223 73 L C 0.748 177.643 176.870 0.042 0.000 1.132 73 L CA 0.738 55.615 54.840 0.061 0.000 0.850 73 L CB 0.278 42.355 42.059 0.030 0.000 0.966 73 L HN 0.382 nan 8.230 nan 0.000 0.454 74 D N -0.827 119.595 120.400 0.036 0.000 2.350 74 D HA -0.018 4.622 4.640 0.000 0.000 0.213 74 D C 0.267 176.579 176.300 0.019 0.000 1.031 74 D CA 0.694 54.705 54.000 0.019 0.000 0.861 74 D CB 0.362 41.168 40.800 0.010 0.000 0.926 74 D HN 0.072 nan 8.370 nan 0.000 0.520 75 D N 0.138 120.561 120.400 0.039 0.000 2.978 75 D HA 0.104 4.744 4.640 0.000 0.000 0.268 75 D C 0.889 177.198 176.300 0.015 0.000 1.252 75 D CA -0.167 53.848 54.000 0.026 0.000 0.771 75 D CB -0.105 40.727 40.800 0.053 0.000 1.361 75 D HN -0.055 nan 8.370 nan 0.000 0.558 76 L N 0.880 122.092 121.223 -0.018 0.000 2.131 76 L HA 0.105 4.445 4.340 0.000 0.000 0.206 76 L C -0.701 176.122 176.870 -0.078 0.000 1.087 76 L CA 0.756 55.573 54.840 -0.038 0.000 0.767 76 L CB -0.791 41.244 42.059 -0.040 0.000 0.917 76 L HN 0.207 nan 8.230 nan 0.000 0.441 77 P HA -0.109 nan 4.420 nan 0.000 0.216 77 P C 1.600 178.897 177.300 -0.006 0.000 1.153 77 P CA 1.533 64.478 63.100 -0.260 0.000 0.848 77 P CB -0.139 31.248 31.700 -0.522 0.000 0.787 78 G N 0.615 109.415 108.800 0.001 0.000 2.480 78 G HA2 -0.268 3.693 3.960 0.000 0.000 0.216 78 G HA3 -0.268 3.693 3.960 0.000 0.000 0.216 78 G C 1.638 176.536 174.900 -0.003 0.000 1.200 78 G CA 1.026 46.151 45.100 0.041 0.000 0.782 78 G HN 0.332 nan 8.290 nan 0.000 0.554 79 A N -0.482 122.288 122.820 -0.082 0.000 2.225 79 A HA 0.303 4.623 4.320 0.000 0.000 0.215 79 A C 1.882 179.394 177.584 -0.120 0.000 1.164 79 A CA 0.900 52.803 52.037 -0.223 0.000 0.710 79 A CB -0.184 18.556 19.000 -0.434 0.000 0.780 79 A HN 0.382 nan 8.150 nan 0.000 0.473 80 L N -0.958 120.256 121.223 -0.015 0.000 3.259 80 L HA 0.049 4.389 4.340 0.000 0.000 0.292 80 L C 2.083 179.022 176.870 0.116 0.000 1.219 80 L CA 0.618 55.480 54.840 0.037 0.000 1.035 80 L CB 0.351 42.428 42.059 0.030 0.000 1.424 80 L HN 0.378 nan 8.230 nan 0.000 0.603 81 S N 0.647 116.427 115.700 0.135 0.000 2.392 81 S HA -0.290 4.180 4.470 0.000 0.000 0.232 81 S C 2.087 176.712 174.600 0.041 0.000 1.041 81 S CA 1.388 59.680 58.200 0.154 0.000 1.026 81 S CB -0.316 62.938 63.200 0.091 0.000 0.845 81 S HN 0.398 nan 8.310 nan 0.000 0.465 82 A N 2.115 124.958 122.820 0.039 0.000 1.873 82 A HA 0.203 4.523 4.320 0.000 0.000 0.215 82 A C 2.340 179.975 177.584 0.085 0.000 1.186 82 A CA 1.365 53.419 52.037 0.028 0.000 0.616 82 A CB -0.858 18.159 19.000 0.028 0.000 0.823 82 A HN 0.536 nan 8.150 nan 0.000 0.442 83 L N -0.411 120.900 121.223 0.146 0.000 2.191 83 L HA -0.142 4.199 4.340 0.000 0.000 0.212 83 L C 2.804 179.882 176.870 0.347 0.000 1.103 83 L CA 1.223 56.233 54.840 0.283 0.000 0.769 83 L CB -0.438 41.785 42.059 0.274 0.000 0.908 83 L HN 0.486 nan 8.230 nan 0.000 0.438 84 S N 0.086 115.922 115.700 0.226 0.000 2.345 84 S HA -0.194 4.276 4.470 0.000 0.000 0.220 84 S C 1.641 176.376 174.600 0.224 0.000 1.031 84 S CA 1.586 59.927 58.200 0.234 0.000 0.996 84 S CB -0.181 63.162 63.200 0.238 0.000 0.882 84 S HN 0.435 nan 8.310 nan 0.000 0.445 85 D N 0.989 121.425 120.400 0.060 0.000 2.265 85 D HA -0.075 4.566 4.640 0.000 0.000 0.208 85 D C 1.731 178.074 176.300 0.071 0.000 0.977 85 D CA 0.665 54.636 54.000 -0.048 0.000 0.871 85 D CB -0.288 40.358 40.800 -0.256 0.000 0.925 85 D HN 0.390 nan 8.370 nan 0.000 0.485 86 L N -0.403 120.874 121.223 0.091 0.000 2.145 86 L HA 0.025 4.365 4.340 0.000 0.000 0.201 86 L C 1.858 178.734 176.870 0.011 0.000 1.075 86 L CA 1.693 56.547 54.840 0.023 0.000 0.773 86 L CB -0.405 41.632 42.059 -0.037 0.000 0.936 86 L HN -0.109 nan 8.230 nan 0.000 0.451 87 H N -0.840 118.307 119.070 0.128 0.000 2.403 87 H HA 0.237 4.793 4.556 0.000 0.000 0.298 87 H C 1.997 177.379 175.328 0.091 0.000 1.059 87 H CA 1.356 57.487 56.048 0.138 0.000 1.363 87 H CB 0.059 29.957 29.762 0.228 0.000 1.410 87 H HN 0.477 nan 8.280 nan 0.000 0.528 88 A N -0.673 122.268 122.820 0.202 0.000 2.014 88 A HA 0.023 4.343 4.320 0.000 0.000 0.210 88 A C 1.383 178.932 177.584 -0.059 0.000 1.188 88 A CA 0.659 52.724 52.037 0.046 0.000 0.731 88 A CB -0.057 18.949 19.000 0.010 0.000 0.858 88 A HN 0.352 nan 8.150 nan 0.000 0.464 89 H N -1.131 117.943 119.070 0.006 0.000 2.451 89 H HA 0.201 4.757 4.556 0.001 0.000 0.294 89 H C 1.988 177.311 175.328 -0.009 0.000 1.028 89 H CA 1.569 57.607 56.048 -0.016 0.000 1.349 89 H CB 0.364 30.102 29.762 -0.041 0.000 1.444 89 H HN 0.384 nan 8.280 nan 0.000 0.538 90 K N 0.190 120.658 120.400 0.113 0.000 2.273 90 K HA 0.100 4.421 4.320 0.000 0.000 0.206 90 K C 1.703 178.323 176.600 0.033 0.000 1.072 90 K CA 0.230 56.547 56.287 0.051 0.000 0.953 90 K CB 0.178 32.695 32.500 0.027 0.000 1.043 90 K HN 0.107 nan 8.250 nan 0.000 0.477 91 L N 1.196 122.442 121.223 0.037 0.000 2.156 91 L HA 0.044 4.384 4.340 0.000 0.000 0.208 91 L C 0.239 177.184 176.870 0.125 0.000 1.095 91 L CA 0.676 55.553 54.840 0.061 0.000 0.770 91 L CB -0.129 41.948 42.059 0.030 0.000 0.914 91 L HN 0.226 nan 8.230 nan 0.000 0.439 92 R N -0.406 120.153 120.500 0.099 0.000 3.264 92 R HA -0.134 4.207 4.340 0.000 0.000 0.251 92 R C -0.634 175.760 176.300 0.157 0.000 0.971 92 R CA -0.149 56.002 56.100 0.085 0.000 0.658 92 R CB -2.476 27.853 30.300 0.048 0.000 1.095 92 R HN 0.084 nan 8.270 nan 0.000 0.443 93 V N 0.874 120.884 119.914 0.161 0.000 2.614 93 V HA 0.041 4.161 4.120 0.000 0.000 0.291 93 V C 1.033 177.187 176.094 0.099 0.000 1.049 93 V CA -0.228 62.157 62.300 0.142 0.000 1.038 93 V CB 1.336 33.236 31.823 0.128 0.000 0.980 93 V HN 0.179 nan 8.190 nan 0.000 0.481 94 D N 6.064 126.555 120.400 0.152 0.000 2.343 94 D HA 0.192 4.832 4.640 0.000 0.000 0.255 94 D C -1.693 174.644 176.300 0.061 0.000 1.187 94 D CA -1.945 52.116 54.000 0.101 0.000 0.875 94 D CB 2.033 42.920 40.800 0.146 0.000 1.136 94 D HN 0.229 nan 8.370 nan 0.000 0.469 95 P HA -0.135 nan 4.420 nan 0.000 0.226 95 P C 1.457 178.772 177.300 0.026 0.000 1.146 95 P CA 0.284 63.343 63.100 -0.069 0.000 0.773 95 P CB 0.348 31.974 31.700 -0.124 0.000 0.772 96 V N 0.243 120.172 119.914 0.025 0.000 2.358 96 V HA -0.226 3.894 4.120 0.000 0.000 0.246 96 V C 1.907 177.995 176.094 -0.009 0.000 1.047 96 V CA 1.944 64.244 62.300 -0.001 0.000 1.035 96 V CB -0.941 30.878 31.823 -0.006 0.000 0.658 96 V HN 0.110 nan 8.190 nan 0.000 0.452 97 N N -0.323 118.398 118.700 0.034 0.000 2.272 97 N HA -0.182 4.558 4.740 0.000 0.000 0.185 97 N C 1.714 177.213 175.510 -0.018 0.000 1.014 97 N CA 2.000 55.040 53.050 -0.016 0.000 0.870 97 N CB -0.408 38.054 38.487 -0.042 0.000 0.975 97 N HN 0.600 nan 8.380 nan 0.000 0.433 98 F N 1.557 121.428 119.950 -0.133 0.000 2.234 98 F HA 0.017 4.544 4.527 0.000 0.000 0.296 98 F C 2.266 178.002 175.800 -0.108 0.000 1.089 98 F CA 0.638 58.565 58.000 -0.123 0.000 1.343 98 F CB 0.155 39.082 39.000 -0.122 0.000 1.040 98 F HN -0.073 nan 8.300 nan 0.000 0.498 99 K N 0.425 120.870 120.400 0.075 0.000 2.097 99 K HA -0.133 4.188 4.320 0.000 0.000 0.206 99 K C 1.866 178.433 176.600 -0.055 0.000 1.049 99 K CA 1.226 57.517 56.287 0.006 0.000 0.933 99 K CB -0.330 32.155 32.500 -0.025 0.000 0.717 99 K HN 0.303 nan 8.250 nan 0.000 0.442 100 L N 0.495 121.613 121.223 -0.175 0.000 2.056 100 L HA -0.160 4.180 4.340 0.000 0.000 0.207 100 L C 2.405 179.188 176.870 -0.145 0.000 1.078 100 L CA 0.576 55.213 54.840 -0.337 0.000 0.749 100 L CB -0.475 41.180 42.059 -0.672 0.000 0.901 100 L HN 0.146 nan 8.230 nan 0.000 0.433 101 L N -0.661 120.469 121.223 -0.155 0.000 2.109 101 L HA -0.095 4.245 4.340 0.000 0.000 0.207 101 L C 2.537 179.361 176.870 -0.076 0.000 1.086 101 L CA 1.537 56.287 54.840 -0.149 0.000 0.760 101 L CB -0.419 41.490 42.059 -0.251 0.000 0.910 101 L HN 0.071 nan 8.230 nan 0.000 0.437 102 S N -0.927 114.753 115.700 -0.033 0.000 2.344 102 S HA -0.298 4.172 4.470 0.000 0.000 0.217 102 S C 1.921 176.560 174.600 0.065 0.000 1.033 102 S CA 1.504 59.719 58.200 0.026 0.000 1.017 102 S CB -0.737 62.495 63.200 0.052 0.000 0.941 102 S HN 0.784 nan 8.310 nan 0.000 0.430 103 H N 0.789 119.866 119.070 0.011 0.000 2.362 103 H HA -0.189 4.368 4.556 0.001 0.000 0.294 103 H C 2.010 177.356 175.328 0.030 0.000 1.113 103 H CA 1.977 58.049 56.048 0.039 0.000 1.253 103 H CB -0.891 28.895 29.762 0.039 0.000 1.363 103 H HN 0.398 nan 8.280 nan 0.000 0.494 104 C N 0.213 119.420 119.300 -0.155 0.000 2.432 104 C HA 0.002 4.462 4.460 0.000 0.000 0.280 104 C C 2.906 177.808 174.990 -0.146 0.000 1.353 104 C CA 0.604 59.510 59.018 -0.188 0.000 1.766 104 C CB -0.984 26.722 27.740 -0.056 0.000 1.924 104 C HN 0.582 nan 8.230 nan 0.000 0.509 105 L N 0.045 121.219 121.223 -0.081 0.000 2.156 105 L HA -0.074 4.266 4.340 0.000 0.000 0.208 105 L C 2.427 179.255 176.870 -0.070 0.000 1.095 105 L CA 1.255 56.075 54.840 -0.033 0.000 0.770 105 L CB -0.619 41.472 42.059 0.054 0.000 0.914 105 L HN 0.408 nan 8.230 nan 0.000 0.439 106 L N -0.784 120.386 121.223 -0.089 0.000 2.072 106 L HA -0.137 4.203 4.340 0.000 0.000 0.205 106 L C 2.497 179.131 176.870 -0.393 0.000 1.079 106 L CA 0.652 55.411 54.840 -0.135 0.000 0.752 106 L CB -0.406 41.653 42.059 -0.000 0.000 0.906 106 L HN 0.047 nan 8.230 nan 0.000 0.436 107 V N -0.692 119.004 119.914 -0.363 0.000 2.594 107 V HA -0.229 3.891 4.120 0.000 0.000 0.253 107 V C 2.379 178.289 176.094 -0.307 0.000 1.069 107 V CA 2.045 64.127 62.300 -0.362 0.000 1.082 107 V CB -0.654 30.959 31.823 -0.350 0.000 0.680 107 V HN 0.476 nan 8.190 nan 0.000 0.469 108 T N -0.098 114.316 114.554 -0.234 0.000 2.866 108 T HA 0.090 4.440 4.350 0.000 0.000 0.250 108 T C 1.914 176.510 174.700 -0.174 0.000 1.033 108 T CA 0.810 62.840 62.100 -0.117 0.000 1.145 108 T CB -0.158 68.701 68.868 -0.015 0.000 0.866 108 T HN 0.232 nan 8.240 nan 0.000 0.434 109 L N 1.224 122.277 121.223 -0.282 0.000 2.051 109 L HA -0.209 4.131 4.340 0.000 0.000 0.214 109 L C 2.993 179.612 176.870 -0.418 0.000 1.076 109 L CA 1.593 56.233 54.840 -0.334 0.000 0.758 109 L CB -0.752 41.179 42.059 -0.212 0.000 0.890 109 L HN 0.272 nan 8.230 nan 0.000 0.433 110 A N -0.324 121.992 122.820 -0.841 0.000 2.070 110 A HA -0.229 4.092 4.320 0.000 0.000 0.220 110 A C 1.980 179.330 177.584 -0.390 0.000 1.159 110 A CA 1.959 53.488 52.037 -0.846 0.000 0.656 110 A CB -0.638 17.708 19.000 -1.091 0.000 0.800 110 A HN 0.476 nan 8.150 nan 0.000 0.453 111 N N -0.768 117.733 118.700 -0.332 0.000 2.106 111 N HA -0.126 4.614 4.740 0.000 0.000 0.188 111 N C 1.623 176.894 175.510 -0.397 0.000 1.029 111 N CA 1.735 54.579 53.050 -0.343 0.000 0.848 111 N CB -0.244 38.014 38.487 -0.382 0.000 1.007 111 N HN 0.649 nan 8.380 nan 0.000 0.423 112 H N -2.375 116.534 119.070 -0.268 0.000 2.582 112 H HA 0.163 4.719 4.556 0.000 0.000 0.269 112 H C 0.122 175.123 175.328 -0.545 0.000 0.962 112 H CA 0.578 56.402 56.048 -0.372 0.000 1.230 112 H CB 0.422 29.937 29.762 -0.412 0.000 1.445 112 H HN 0.382 nan 8.280 nan 0.000 0.528 113 H N 0.534 119.544 119.070 -0.101 0.000 2.500 113 H HA 0.138 4.694 4.556 0.000 0.000 0.243 113 H C -1.775 173.551 175.328 -0.004 0.000 1.318 113 H CA -1.549 54.462 56.048 -0.062 0.000 1.077 113 H CB 1.107 30.814 29.762 -0.091 0.000 1.748 113 H HN 0.280 nan 8.280 nan 0.000 0.556 114 P HA -0.186 nan 4.420 nan 0.000 0.213 114 P C 1.877 179.244 177.300 0.112 0.000 1.170 114 P CA 1.555 64.695 63.100 0.067 0.000 0.898 114 P CB 0.163 31.865 31.700 0.003 0.000 0.787 115 S N 0.058 115.801 115.700 0.073 0.000 2.387 115 S HA -0.210 4.260 4.470 0.000 0.000 0.230 115 S C 1.933 176.578 174.600 0.075 0.000 1.035 115 S CA 1.497 59.735 58.200 0.063 0.000 1.014 115 S CB -1.292 61.934 63.200 0.043 0.000 0.836 115 S HN 0.122 nan 8.310 nan 0.000 0.466 116 E N 0.536 120.799 120.200 0.105 0.000 2.208 116 E HA 0.179 4.529 4.350 0.000 0.000 0.193 116 E C 0.528 177.177 176.600 0.082 0.000 0.988 116 E CA 0.275 56.723 56.400 0.080 0.000 0.828 116 E CB -0.278 29.463 29.700 0.068 0.000 0.763 116 E HN 0.615 nan 8.360 nan 0.000 0.478 117 F N 2.130 122.078 119.950 -0.004 0.000 2.668 117 F HA 0.042 4.569 4.527 0.000 0.000 0.365 117 F C 0.490 176.305 175.800 0.024 0.000 1.165 117 F CA -0.205 57.787 58.000 -0.014 0.000 1.344 117 F CB -0.685 38.288 39.000 -0.045 0.000 1.658 117 F HN -0.189 nan 8.300 nan 0.000 0.620 118 T N -0.367 114.118 114.554 -0.115 0.000 2.856 118 T HA 0.107 4.457 4.350 0.000 0.000 0.306 118 T C -1.468 173.167 174.700 -0.108 0.000 1.062 118 T CA -1.346 60.714 62.100 -0.066 0.000 1.083 118 T CB 1.151 69.985 68.868 -0.056 0.000 0.984 118 T HN 0.092 nan 8.240 nan 0.000 0.542 119 P HA -0.003 nan 4.420 nan 0.000 0.218 119 P C 1.579 178.842 177.300 -0.062 0.000 1.148 119 P CA 1.428 64.516 63.100 -0.021 0.000 0.822 119 P CB -0.279 31.411 31.700 -0.015 0.000 0.784 120 A N -0.885 121.895 122.820 -0.067 0.000 1.969 120 A HA -0.106 4.214 4.320 0.000 0.000 0.218 120 A C 2.258 179.791 177.584 -0.085 0.000 1.169 120 A CA 1.490 53.489 52.037 -0.062 0.000 0.635 120 A CB -1.478 17.493 19.000 -0.047 0.000 0.810 120 A HN 0.039 nan 8.150 nan 0.000 0.445 121 V N -0.914 118.910 119.914 -0.150 0.000 2.407 121 V HA -0.218 3.902 4.120 0.000 0.000 0.245 121 V C 2.314 178.250 176.094 -0.265 0.000 1.041 121 V CA 1.977 64.154 62.300 -0.205 0.000 1.040 121 V CB -1.026 30.640 31.823 -0.262 0.000 0.671 121 V HN 0.838 nan 8.190 nan 0.000 0.455 122 H N 0.349 119.069 119.070 -0.583 0.000 2.394 122 H HA -0.234 4.322 4.556 0.000 0.000 0.297 122 H C 2.161 177.412 175.328 -0.128 0.000 1.113 122 H CA 1.603 57.350 56.048 -0.502 0.000 1.277 122 H CB 0.158 29.712 29.762 -0.346 0.000 1.370 122 H HN 0.446 nan 8.280 nan 0.000 0.506 123 A N -0.658 122.193 122.820 0.053 0.000 1.975 123 A HA -0.049 4.271 4.320 0.000 0.000 0.215 123 A C 2.489 180.109 177.584 0.060 0.000 1.170 123 A CA 1.111 53.167 52.037 0.032 0.000 0.656 123 A CB -0.248 18.734 19.000 -0.030 0.000 0.821 123 A HN 0.421 nan 8.150 nan 0.000 0.449 124 S N 0.037 115.759 115.700 0.037 0.000 2.371 124 S HA 0.010 4.480 4.470 0.000 0.000 0.224 124 S C 1.815 176.493 174.600 0.130 0.000 1.029 124 S CA 1.024 59.257 58.200 0.056 0.000 0.978 124 S CB -0.360 62.847 63.200 0.013 0.000 0.833 124 S HN 0.495 nan 8.310 nan 0.000 0.466 125 L N 1.199 122.508 121.223 0.144 0.000 2.046 125 L HA -0.167 4.173 4.340 0.000 0.000 0.208 125 L C 2.365 179.433 176.870 0.328 0.000 1.077 125 L CA 1.525 56.538 54.840 0.289 0.000 0.747 125 L CB -0.660 41.555 42.059 0.260 0.000 0.896 125 L HN 0.290 nan 8.230 nan 0.000 0.432 126 D N 0.134 120.684 120.400 0.251 0.000 2.116 126 D HA -0.220 4.421 4.640 0.000 0.000 0.193 126 D C 2.205 178.595 176.300 0.150 0.000 0.998 126 D CA 1.421 55.547 54.000 0.210 0.000 0.836 126 D CB 0.195 41.124 40.800 0.215 0.000 0.951 126 D HN 0.110 nan 8.370 nan 0.000 0.449 127 K N -0.672 119.813 120.400 0.142 0.000 2.097 127 K HA -0.120 4.201 4.320 0.000 0.000 0.205 127 K C 2.111 178.787 176.600 0.125 0.000 1.050 127 K CA 0.630 56.979 56.287 0.103 0.000 0.938 127 K CB -0.384 32.165 32.500 0.082 0.000 0.718 127 K HN 0.257 nan 8.250 nan 0.000 0.442 128 F N 2.359 122.325 119.950 0.027 0.000 2.095 128 F HA -0.199 4.328 4.527 0.000 0.000 0.298 128 F C 1.775 177.585 175.800 0.016 0.000 1.104 128 F CA 1.412 59.418 58.000 0.009 0.000 1.232 128 F CB -0.349 38.659 39.000 0.013 0.000 0.987 128 F HN -0.126 nan 8.300 nan 0.000 0.475 129 L N -0.143 120.961 121.223 -0.198 0.000 2.109 129 L HA -0.077 4.263 4.340 0.000 0.000 0.207 129 L C 2.836 179.620 176.870 -0.143 0.000 1.086 129 L CA 0.939 55.606 54.840 -0.288 0.000 0.760 129 L CB -1.298 40.723 42.059 -0.063 0.000 0.910 129 L HN 0.252 nan 8.230 nan 0.000 0.437 130 A N 0.511 123.300 122.820 -0.051 0.000 1.908 130 A HA -0.247 4.073 4.320 0.000 0.000 0.218 130 A C 2.004 179.540 177.584 -0.080 0.000 1.181 130 A CA 2.230 54.244 52.037 -0.038 0.000 0.627 130 A CB -0.681 18.314 19.000 -0.009 0.000 0.818 130 A HN 0.410 nan 8.150 nan 0.000 0.445 131 N N -0.208 118.436 118.700 -0.092 0.000 2.013 131 N HA -0.136 4.604 4.740 0.000 0.000 0.195 131 N C 1.606 177.026 175.510 -0.149 0.000 1.051 131 N CA 1.671 54.660 53.050 -0.102 0.000 0.851 131 N CB -0.536 37.916 38.487 -0.058 0.000 1.044 131 N HN 0.141 nan 8.380 nan 0.000 0.422 132 V N 0.354 120.122 119.914 -0.244 0.000 2.250 132 V HA -0.330 3.790 4.120 0.000 0.000 0.253 132 V C 2.261 178.283 176.094 -0.120 0.000 1.065 132 V CA 1.989 64.150 62.300 -0.232 0.000 1.039 132 V CB -0.782 30.791 31.823 -0.417 0.000 0.647 132 V HN 0.355 nan 8.190 nan 0.000 0.446 133 S N -1.242 114.412 115.700 -0.077 0.000 2.365 133 S HA -0.256 4.214 4.470 0.000 0.000 0.225 133 S C 2.041 176.486 174.600 -0.257 0.000 1.039 133 S CA 2.109 60.286 58.200 -0.037 0.000 1.033 133 S CB -0.477 62.757 63.200 0.056 0.000 0.887 133 S HN 0.705 nan 8.310 nan 0.000 0.447 134 T N 1.760 116.209 114.554 -0.175 0.000 2.759 134 T HA -0.073 4.278 4.350 0.000 0.000 0.269 134 T C 1.836 176.433 174.700 -0.171 0.000 1.042 134 T CA 1.201 63.199 62.100 -0.171 0.000 1.140 134 T CB -0.295 68.500 68.868 -0.122 0.000 0.864 134 T HN 0.168 nan 8.240 nan 0.000 0.455 135 V N 1.644 121.467 119.914 -0.151 0.000 2.244 135 V HA -0.087 4.033 4.120 0.000 0.000 0.244 135 V C 2.464 178.553 176.094 -0.008 0.000 1.042 135 V CA 1.473 63.705 62.300 -0.113 0.000 1.006 135 V CB -0.598 31.161 31.823 -0.107 0.000 0.641 135 V HN 0.466 nan 8.190 nan 0.000 0.446 136 L N 0.745 121.926 121.223 -0.070 0.000 2.275 136 L HA -0.105 4.236 4.340 0.000 0.000 0.215 136 L C 2.458 179.257 176.870 -0.119 0.000 1.119 136 L CA 1.912 56.734 54.840 -0.030 0.000 0.790 136 L CB -1.314 40.719 42.059 -0.044 0.000 0.919 136 L HN 0.587 nan 8.230 nan 0.000 0.443 137 T N -4.899 109.453 114.554 -0.336 0.000 3.081 137 T HA 0.075 4.425 4.350 0.000 0.000 0.255 137 T C 0.952 175.579 174.700 -0.123 0.000 1.113 137 T CA -0.126 61.791 62.100 -0.304 0.000 1.082 137 T CB 0.093 68.680 68.868 -0.468 0.000 0.939 137 T HN 0.034 nan 8.240 nan 0.000 0.506 138 S N 1.860 117.547 115.700 -0.021 0.000 2.525 138 S HA 0.377 4.847 4.470 0.000 0.000 0.278 138 S C -0.074 174.639 174.600 0.188 0.000 1.234 138 S CA -0.801 57.443 58.200 0.074 0.000 1.058 138 S CB 0.821 64.075 63.200 0.089 0.000 0.983 138 S HN 0.294 nan 8.310 nan 0.000 0.495 139 K N 3.160 123.589 120.400 0.049 0.000 2.292 139 K HA 0.224 4.544 4.320 0.000 0.000 0.270 139 K C -0.580 176.099 176.600 0.132 0.000 1.062 139 K CA -0.256 55.998 56.287 -0.056 0.000 0.916 139 K CB 0.631 32.927 32.500 -0.341 0.000 1.166 139 K HN 0.873 nan 8.250 nan 0.000 0.458 140 Y N 0.078 120.458 120.300 0.134 0.000 2.610 140 Y HA 0.362 4.912 4.550 0.000 0.000 0.254 140 Y C 0.240 176.182 175.900 0.070 0.000 1.110 140 Y CA -0.879 57.264 58.100 0.070 0.000 1.238 140 Y CB 0.396 38.877 38.460 0.035 0.000 1.322 140 Y HN 0.191 nan 8.280 nan 0.000 0.547 141 R N 0.000 120.388 120.500 -0.187 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 141 R CB 0.000 30.096 30.300 -0.341 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535