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 2rao_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KTAWEKIGSH GGEYGAEAVE RMFLGFPTTK TYFPHFDFTH DATA SEQUENCE GSEQIKAHGK KVSEALTKAV GHLDDLPGAL STLSDLHAHK 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 0.000 176.098 176.094 0.006 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 L N 3.740 124.972 121.223 0.014 0.000 2.331 2 L HA 0.550 4.891 4.340 0.002 0.000 0.278 2 L C 1.068 177.941 176.870 0.006 0.000 1.106 2 L CA 0.049 54.901 54.840 0.019 0.000 0.824 2 L CB 1.635 43.715 42.059 0.035 0.000 1.142 2 L HN 0.924 nan 8.230 nan 0.000 0.443 3 S N 2.917 118.619 115.700 0.002 0.000 2.600 3 S HA 0.261 4.732 4.470 0.002 0.000 0.265 3 S C -1.806 172.790 174.600 -0.008 0.000 1.325 3 S CA -1.061 57.137 58.200 -0.004 0.000 1.002 3 S CB 1.067 64.264 63.200 -0.006 0.000 0.921 3 S HN 0.401 nan 8.310 nan 0.000 0.554 4 P HA -0.119 nan 4.420 nan 0.000 0.215 4 P C 1.679 178.969 177.300 -0.016 0.000 1.157 4 P CA 2.198 65.290 63.100 -0.013 0.000 0.874 4 P CB -0.316 31.377 31.700 -0.012 0.000 0.790 5 A N -0.219 122.592 122.820 -0.014 0.000 1.908 5 A HA -0.253 4.069 4.320 0.002 0.000 0.218 5 A C 2.039 179.613 177.584 -0.017 0.000 1.181 5 A CA 2.166 54.195 52.037 -0.015 0.000 0.627 5 A CB -1.468 17.524 19.000 -0.013 0.000 0.818 5 A HN 0.122 nan 8.150 nan 0.000 0.445 6 D N -0.072 120.320 120.400 -0.014 0.000 2.104 6 D HA -0.163 4.479 4.640 0.002 0.000 0.194 6 D C 1.923 178.204 176.300 -0.031 0.000 0.994 6 D CA 1.614 55.606 54.000 -0.012 0.000 0.830 6 D CB -0.322 40.481 40.800 0.005 0.000 0.959 6 D HN 0.523 nan 8.370 nan 0.000 0.452 7 K N 0.129 120.509 120.400 -0.033 0.000 2.044 7 K HA -0.114 4.207 4.320 0.002 0.000 0.210 7 K C 2.251 178.813 176.600 -0.063 0.000 1.049 7 K CA 1.500 57.753 56.287 -0.057 0.000 0.927 7 K CB -0.334 32.142 32.500 -0.041 0.000 0.713 7 K HN 0.079 nan 8.250 nan 0.000 0.443 8 T N 1.517 116.046 114.554 -0.041 0.000 2.720 8 T HA -0.117 4.234 4.350 0.002 0.000 0.268 8 T C 1.582 176.264 174.700 -0.029 0.000 1.037 8 T CA 1.450 63.530 62.100 -0.033 0.000 1.144 8 T CB -0.305 68.549 68.868 -0.022 0.000 0.864 8 T HN 0.206 nan 8.240 nan 0.000 0.444 9 N N 1.127 119.810 118.700 -0.028 0.000 2.069 9 N HA -0.001 4.740 4.740 0.002 0.000 0.191 9 N C 1.883 177.382 175.510 -0.017 0.000 1.031 9 N CA 1.006 54.045 53.050 -0.018 0.000 0.852 9 N CB -0.483 37.994 38.487 -0.016 0.000 1.018 9 N HN 0.393 nan 8.380 nan 0.000 0.423 10 I N 1.339 121.871 120.570 -0.063 0.000 2.142 10 I HA -0.241 3.930 4.170 0.002 0.000 0.240 10 I C 2.220 178.294 176.117 -0.072 0.000 1.078 10 I CA 1.160 62.381 61.300 -0.131 0.000 1.343 10 I CB -0.145 37.626 38.000 -0.382 0.000 1.046 10 I HN 0.071 nan 8.210 nan 0.000 0.405 11 K N 0.352 120.700 120.400 -0.088 0.000 2.009 11 K HA -0.205 4.117 4.320 0.002 0.000 0.210 11 K C 2.209 178.831 176.600 0.038 0.000 1.049 11 K CA 2.330 58.597 56.287 -0.033 0.000 0.929 11 K CB -0.542 31.929 32.500 -0.049 0.000 0.714 11 K HN 0.514 nan 8.250 nan 0.000 0.440 12 T N -0.745 113.819 114.554 0.017 0.000 2.821 12 T HA -0.032 4.319 4.350 0.002 0.000 0.267 12 T C 2.146 176.864 174.700 0.031 0.000 1.046 12 T CA 1.002 63.114 62.100 0.020 0.000 1.139 12 T CB -0.271 68.600 68.868 0.005 0.000 0.871 12 T HN 0.182 nan 8.240 nan 0.000 0.454 13 A N 0.817 123.667 122.820 0.050 0.000 1.902 13 A HA -0.032 4.290 4.320 0.002 0.000 0.217 13 A C 2.219 179.822 177.584 0.032 0.000 1.181 13 A CA 1.188 53.253 52.037 0.047 0.000 0.623 13 A CB -1.384 17.676 19.000 0.099 0.000 0.818 13 A HN 0.749 nan 8.150 nan 0.000 0.443 14 W N 0.641 121.893 121.300 -0.079 0.000 2.519 14 W HA -0.076 4.584 4.660 0.001 0.000 0.266 14 W C 1.852 178.336 176.519 -0.059 0.000 1.253 14 W CA 1.414 58.720 57.345 -0.066 0.000 1.274 14 W CB -0.029 29.378 29.460 -0.090 0.000 1.114 14 W HN 0.567 nan 8.180 nan 0.000 0.596 15 E N 0.319 120.556 120.200 0.063 0.000 2.051 15 E HA -0.246 4.105 4.350 0.002 0.000 0.192 15 E C 1.939 178.487 176.600 -0.086 0.000 0.991 15 E CA 1.317 57.714 56.400 -0.005 0.000 0.799 15 E CB -0.022 29.681 29.700 0.006 0.000 0.748 15 E HN -0.049 nan 8.360 nan 0.000 0.449 16 K N 0.619 120.950 120.400 -0.114 0.000 2.097 16 K HA -0.087 4.235 4.320 0.002 0.000 0.206 16 K C 1.889 178.326 176.600 -0.271 0.000 1.049 16 K CA 0.861 57.054 56.287 -0.157 0.000 0.933 16 K CB -0.190 32.215 32.500 -0.159 0.000 0.717 16 K HN 0.124 nan 8.250 nan 0.000 0.442 17 I N -0.447 119.881 120.570 -0.405 0.000 2.353 17 I HA -0.112 4.059 4.170 0.002 0.000 0.248 17 I C 1.650 177.588 176.117 -0.300 0.000 1.119 17 I CA 0.831 61.860 61.300 -0.451 0.000 1.417 17 I CB -0.621 36.947 38.000 -0.719 0.000 1.078 17 I HN 0.368 nan 8.210 nan 0.000 0.421 18 G N 1.174 109.779 108.800 -0.325 0.000 2.660 18 G HA2 -0.474 3.487 3.960 0.002 0.000 0.321 18 G HA3 -0.474 3.487 3.960 0.002 0.000 0.321 18 G C 1.128 175.859 174.900 -0.282 0.000 1.246 18 G CA 1.042 45.999 45.100 -0.238 0.000 1.000 18 G HN 0.493 nan 8.290 nan 0.000 0.550 19 S N -0.107 115.336 115.700 -0.428 0.000 2.515 19 S HA 0.060 4.531 4.470 0.002 0.000 0.231 19 S C 1.613 175.936 174.600 -0.462 0.000 0.987 19 S CA 1.621 59.568 58.200 -0.421 0.000 0.936 19 S CB -0.354 62.617 63.200 -0.381 0.000 0.766 19 S HN 0.845 nan 8.310 nan 0.000 0.528 20 H N 0.368 119.282 119.070 -0.260 0.000 2.526 20 H HA 0.395 4.952 4.556 0.001 0.000 0.274 20 H C 2.185 177.109 175.328 -0.673 0.000 0.999 20 H CA -0.115 55.630 56.048 -0.505 0.000 1.157 20 H CB -0.248 29.108 29.762 -0.678 0.000 1.407 20 H HN 0.449 nan 8.280 nan 0.000 0.568 21 G N 1.219 109.828 108.800 -0.318 0.000 2.681 21 G HA2 -0.404 3.557 3.960 0.002 0.000 0.220 21 G HA3 -0.404 3.557 3.960 0.002 0.000 0.220 21 G C 2.023 176.845 174.900 -0.130 0.000 1.210 21 G CA 1.087 46.087 45.100 -0.165 0.000 0.783 21 G HN 0.532 nan 8.290 nan 0.000 0.609 22 G N 0.708 109.443 108.800 -0.107 0.000 2.469 22 G HA2 -0.165 3.796 3.960 0.002 0.000 0.220 22 G HA3 -0.165 3.796 3.960 0.002 0.000 0.220 22 G C 1.679 176.529 174.900 -0.083 0.000 1.136 22 G CA 1.408 46.471 45.100 -0.062 0.000 0.759 22 G HN 0.615 nan 8.290 nan 0.000 0.562 23 E N -0.348 119.737 120.200 -0.192 0.000 2.072 23 E HA -0.099 4.253 4.350 0.002 0.000 0.190 23 E C 2.228 178.785 176.600 -0.072 0.000 0.982 23 E CA 0.939 57.230 56.400 -0.181 0.000 0.803 23 E CB -0.287 29.231 29.700 -0.303 0.000 0.755 23 E HN 0.512 nan 8.360 nan 0.000 0.453 24 Y N 1.169 121.420 120.300 -0.081 0.000 2.224 24 Y HA -0.071 4.480 4.550 0.002 0.000 0.289 24 Y C 2.591 178.488 175.900 -0.004 0.000 1.146 24 Y CA 0.899 58.961 58.100 -0.063 0.000 1.182 24 Y CB -1.357 37.067 38.460 -0.059 0.000 0.983 24 Y HN 0.094 nan 8.280 nan 0.000 0.524 25 G N -0.202 108.679 108.800 0.136 0.000 2.459 25 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 25 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 25 G C 1.993 176.929 174.900 0.059 0.000 1.183 25 G CA 1.394 46.547 45.100 0.089 0.000 0.776 25 G HN 0.479 nan 8.290 nan 0.000 0.552 26 A N 0.610 123.462 122.820 0.053 0.000 1.902 26 A HA -0.048 4.273 4.320 0.002 0.000 0.217 26 A C 2.184 179.809 177.584 0.068 0.000 1.181 26 A CA 2.089 54.161 52.037 0.059 0.000 0.623 26 A CB -0.479 18.548 19.000 0.046 0.000 0.818 26 A HN 0.514 nan 8.150 nan 0.000 0.443 27 E N -0.169 120.084 120.200 0.088 0.000 2.072 27 E HA -0.082 4.269 4.350 0.002 0.000 0.191 27 E C 2.116 178.746 176.600 0.051 0.000 0.985 27 E CA 0.960 57.418 56.400 0.097 0.000 0.801 27 E CB -0.265 29.526 29.700 0.152 0.000 0.750 27 E HN 0.515 nan 8.360 nan 0.000 0.452 28 A N 0.604 123.450 122.820 0.043 0.000 1.902 28 A HA -0.137 4.184 4.320 0.002 0.000 0.217 28 A C 2.399 179.944 177.584 -0.066 0.000 1.181 28 A CA 1.470 53.506 52.037 -0.001 0.000 0.623 28 A CB -0.681 18.332 19.000 0.021 0.000 0.818 28 A HN 0.233 nan 8.150 nan 0.000 0.443 29 V N -0.098 119.756 119.914 -0.101 0.000 2.343 29 V HA -0.266 3.856 4.120 0.002 0.000 0.247 29 V C 2.518 178.366 176.094 -0.409 0.000 1.051 29 V CA 2.332 64.443 62.300 -0.315 0.000 1.036 29 V CB -0.671 31.012 31.823 -0.234 0.000 0.654 29 V HN 0.772 nan 8.190 nan 0.000 0.451 30 E N 0.066 120.203 120.200 -0.105 0.000 2.072 30 E HA -0.226 4.125 4.350 0.002 0.000 0.191 30 E C 2.469 179.097 176.600 0.045 0.000 0.985 30 E CA 1.125 57.560 56.400 0.058 0.000 0.801 30 E CB -0.050 29.737 29.700 0.145 0.000 0.750 30 E HN 0.486 nan 8.360 nan 0.000 0.452 31 R N -0.022 120.482 120.500 0.007 0.000 2.105 31 R HA -0.151 4.190 4.340 0.002 0.000 0.239 31 R C 2.494 178.827 176.300 0.054 0.000 1.135 31 R CA 1.719 57.826 56.100 0.013 0.000 0.967 31 R CB -0.283 30.013 30.300 -0.007 0.000 0.861 31 R HN 0.348 nan 8.270 nan 0.000 0.442 32 M N -0.190 119.420 119.600 0.017 0.000 2.099 32 M HA -0.151 4.330 4.480 0.002 0.000 0.262 32 M C 1.355 177.775 176.300 0.199 0.000 1.067 32 M CA 1.720 57.099 55.300 0.131 0.000 1.124 32 M CB -0.009 32.550 32.600 -0.068 0.000 1.353 32 M HN 0.011 nan 8.290 nan 0.000 0.410 33 F N 0.776 120.775 119.950 0.081 0.000 2.171 33 F HA -0.150 4.377 4.527 0.001 0.000 0.300 33 F C 2.090 177.869 175.800 -0.034 0.000 1.090 33 F CA 1.189 59.188 58.000 -0.001 0.000 1.293 33 F CB -1.191 37.801 39.000 -0.014 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -0.901 120.422 121.223 0.167 0.000 2.044 34 L HA -0.049 4.292 4.340 0.002 0.000 0.205 34 L C 2.735 179.571 176.870 -0.057 0.000 1.075 34 L CA 1.416 56.281 54.840 0.041 0.000 0.747 34 L CB -1.261 40.812 42.059 0.023 0.000 0.903 34 L HN 0.186 nan 8.230 nan 0.000 0.435 35 G N -0.668 108.059 108.800 -0.122 0.000 2.421 35 G HA2 -0.149 3.812 3.960 0.002 0.000 0.217 35 G HA3 -0.149 3.812 3.960 0.002 0.000 0.217 35 G C 0.348 174.791 174.900 -0.762 0.000 1.143 35 G CA 0.248 45.052 45.100 -0.493 0.000 0.784 35 G HN 0.275 nan 8.290 nan 0.000 0.541 36 F N 0.054 120.045 119.950 0.068 0.000 2.708 36 F HA 0.353 4.890 4.527 0.017 0.000 0.344 36 F C -1.870 173.979 175.800 0.083 0.000 1.447 36 F CA -2.168 55.876 58.000 0.074 0.000 1.140 36 F CB 1.975 41.027 39.000 0.086 0.000 1.657 36 F HN -0.117 nan 8.300 nan 0.000 0.598 37 P HA -0.205 nan 4.420 nan 0.000 0.217 37 P C 1.851 179.190 177.300 0.065 0.000 1.148 37 P CA 1.930 65.060 63.100 0.050 0.000 0.828 37 P CB -0.204 31.489 31.700 -0.012 0.000 0.783 38 T N -3.067 111.560 114.554 0.122 0.000 2.849 38 T HA -0.196 4.156 4.350 0.002 0.000 0.270 38 T C 1.708 176.529 174.700 0.202 0.000 1.066 38 T CA 2.119 64.295 62.100 0.126 0.000 1.130 38 T CB -1.910 67.041 68.868 0.138 0.000 0.864 38 T HN 0.280 nan 8.240 nan 0.000 0.481 39 T N 0.254 114.983 114.554 0.292 0.000 2.929 39 T HA -0.010 4.341 4.350 0.002 0.000 0.271 39 T C 1.768 176.783 174.700 0.525 0.000 1.085 39 T CA 0.921 63.288 62.100 0.446 0.000 1.125 39 T CB -0.520 68.601 68.868 0.421 0.000 0.874 39 T HN 0.503 nan 8.240 nan 0.000 0.494 40 K N 1.442 121.972 120.400 0.215 0.000 2.360 40 K HA -0.037 4.284 4.320 0.002 0.000 0.201 40 K C 2.489 179.168 176.600 0.132 0.000 1.046 40 K CA 1.486 57.728 56.287 -0.074 0.000 0.945 40 K CB -0.431 31.631 32.500 -0.730 0.000 0.750 40 K HN 0.678 nan 8.250 nan 0.000 0.464 41 T N -2.031 112.579 114.554 0.093 0.000 3.051 41 T HA -0.118 4.233 4.350 0.002 0.000 0.269 41 T C 1.361 175.986 174.700 -0.125 0.000 1.127 41 T CA 0.724 62.801 62.100 -0.038 0.000 1.107 41 T CB -0.281 68.501 68.868 -0.143 0.000 0.898 41 T HN 0.194 nan 8.240 nan 0.000 0.517 42 Y N 0.081 120.424 120.300 0.071 0.000 2.511 42 Y HA 0.406 4.956 4.550 -0.000 0.000 0.279 42 Y C 0.355 175.989 175.900 -0.444 0.000 1.157 42 Y CA -0.611 57.379 58.100 -0.184 0.000 1.300 42 Y CB 0.109 38.390 38.460 -0.299 0.000 1.052 42 Y HN 0.252 nan 8.280 nan 0.000 0.529 43 F N 0.648 120.610 119.950 0.021 0.000 2.542 43 F HA 0.327 4.853 4.527 -0.002 0.000 0.323 43 F C -1.806 173.951 175.800 -0.071 0.000 1.411 43 F CA -2.127 55.732 58.000 -0.235 0.000 1.124 43 F CB 0.757 39.374 39.000 -0.639 0.000 1.331 43 F HN -0.115 nan 8.300 nan 0.000 0.560 44 P HA -0.193 nan 4.420 nan 0.000 0.223 44 P C 1.201 178.623 177.300 0.202 0.000 1.151 44 P CA 1.559 64.776 63.100 0.195 0.000 0.787 44 P CB -0.108 31.672 31.700 0.134 0.000 0.788 45 H N -2.865 116.271 119.070 0.110 0.000 2.539 45 H HA 0.151 4.708 4.556 0.001 0.000 0.267 45 H C 0.257 175.677 175.328 0.154 0.000 0.982 45 H CA -0.547 55.573 56.048 0.119 0.000 1.146 45 H CB -0.900 28.935 29.762 0.121 0.000 1.382 45 H HN -0.020 nan 8.280 nan 0.000 0.577 46 F N 2.764 122.346 119.950 -0.612 0.000 2.418 46 F HA 0.153 4.683 4.527 0.005 0.000 0.341 46 F C 0.577 175.873 175.800 -0.840 0.000 1.120 46 F CA -1.146 56.364 58.000 -0.816 0.000 1.232 46 F CB 0.871 39.160 39.000 -1.185 0.000 1.175 46 F HN 0.126 nan 8.300 nan 0.000 0.569 47 D N 1.715 121.806 120.400 -0.516 0.000 2.280 47 D HA 0.183 4.824 4.640 0.002 0.000 0.243 47 D C -0.196 175.853 176.300 -0.417 0.000 1.129 47 D CA -0.018 53.760 54.000 -0.370 0.000 0.848 47 D CB 0.212 40.885 40.800 -0.211 0.000 1.107 47 D HN 0.267 nan 8.370 nan 0.000 0.471 48 F N 1.353 121.294 119.950 -0.015 0.000 2.664 48 F HA 0.133 4.662 4.527 0.003 0.000 0.303 48 F C 1.097 176.920 175.800 0.039 0.000 1.092 48 F CA -0.399 57.603 58.000 0.002 0.000 1.305 48 F CB -0.323 38.641 39.000 -0.061 0.000 1.054 48 F HN 0.243 nan 8.300 nan 0.000 0.565 49 T N -3.089 111.542 114.554 0.128 0.000 2.930 49 T HA -0.075 4.276 4.350 0.002 0.000 0.306 49 T C 1.205 175.970 174.700 0.108 0.000 1.045 49 T CA -0.104 62.062 62.100 0.110 0.000 1.134 49 T CB 0.790 69.691 68.868 0.055 0.000 0.961 49 T HN 0.400 nan 8.240 nan 0.000 0.545 50 H N 2.845 121.957 119.070 0.070 0.000 2.394 50 H HA -0.076 4.481 4.556 0.002 0.000 0.297 50 H C 2.141 177.496 175.328 0.044 0.000 1.113 50 H CA 2.203 58.291 56.048 0.067 0.000 1.277 50 H CB -0.782 29.012 29.762 0.053 0.000 1.370 50 H HN 0.775 nan 8.280 nan 0.000 0.506 51 G N -0.206 108.337 108.800 -0.428 0.000 2.598 51 G HA2 -0.163 3.798 3.960 0.002 0.000 0.215 51 G HA3 -0.163 3.798 3.960 0.002 0.000 0.215 51 G C 0.549 175.314 174.900 -0.225 0.000 1.131 51 G CA 0.434 45.273 45.100 -0.436 0.000 0.785 51 G HN 0.611 nan 8.290 nan 0.000 0.539 52 S N 0.320 115.932 115.700 -0.147 0.000 3.116 52 S HA -0.113 4.358 4.470 0.002 0.000 0.367 52 S C 1.476 175.992 174.600 -0.139 0.000 1.202 52 S CA 0.563 58.684 58.200 -0.132 0.000 1.018 52 S CB 0.146 63.266 63.200 -0.133 0.000 0.726 52 S HN 0.587 nan 8.310 nan 0.000 0.506 53 E N 3.314 123.432 120.200 -0.137 0.000 2.130 53 E HA -0.269 4.082 4.350 0.002 0.000 0.196 53 E C 2.039 178.540 176.600 -0.165 0.000 0.998 53 E CA 1.873 58.199 56.400 -0.123 0.000 0.806 53 E CB -0.069 29.567 29.700 -0.107 0.000 0.738 53 E HN 0.850 nan 8.360 nan 0.000 0.459 54 Q N 0.211 119.842 119.800 -0.281 0.000 2.049 54 Q HA -0.113 4.228 4.340 0.002 0.000 0.198 54 Q C 2.210 177.941 176.000 -0.448 0.000 0.971 54 Q CA 0.953 56.464 55.803 -0.486 0.000 0.833 54 Q CB 0.077 28.285 28.738 -0.884 0.000 0.896 54 Q HN 0.305 nan 8.270 nan 0.000 0.434 55 I N 0.634 121.013 120.570 -0.318 0.000 2.226 55 I HA -0.321 3.851 4.170 0.002 0.000 0.245 55 I C 2.102 178.252 176.117 0.053 0.000 1.100 55 I CA 1.283 62.576 61.300 -0.011 0.000 1.374 55 I CB -0.259 37.799 38.000 0.097 0.000 1.057 55 I HN 0.170 nan 8.210 nan 0.000 0.413 56 K N 0.928 121.319 120.400 -0.014 0.000 2.057 56 K HA -0.099 4.222 4.320 0.002 0.000 0.206 56 K C 2.301 178.912 176.600 0.018 0.000 1.050 56 K CA 1.426 57.714 56.287 0.000 0.000 0.935 56 K CB -0.249 32.233 32.500 -0.032 0.000 0.715 56 K HN 0.287 nan 8.250 nan 0.000 0.439 57 A N 1.208 124.034 122.820 0.009 0.000 1.902 57 A HA -0.234 4.088 4.320 0.002 0.000 0.217 57 A C 2.011 179.664 177.584 0.114 0.000 1.181 57 A CA 1.881 53.942 52.037 0.041 0.000 0.623 57 A CB -0.755 18.256 19.000 0.018 0.000 0.818 57 A HN 0.378 nan 8.150 nan 0.000 0.443 58 H N -0.497 118.622 119.070 0.082 0.000 2.326 58 H HA 0.020 4.577 4.556 0.000 0.000 0.301 58 H C 2.208 177.631 175.328 0.157 0.000 1.081 58 H CA 1.860 58.030 56.048 0.203 0.000 1.334 58 H CB -0.676 29.334 29.762 0.413 0.000 1.385 58 H HN 0.328 nan 8.280 nan 0.000 0.504 59 G N 0.427 109.277 108.800 0.083 0.000 2.513 59 G HA2 -0.406 3.555 3.960 0.002 0.000 0.219 59 G HA3 -0.406 3.555 3.960 0.002 0.000 0.219 59 G C 1.778 176.673 174.900 -0.008 0.000 1.160 59 G CA 1.347 46.454 45.100 0.011 0.000 0.767 59 G HN 0.411 nan 8.290 nan 0.000 0.571 60 K N 0.858 121.263 120.400 0.009 0.000 2.026 60 K HA -0.023 4.298 4.320 0.002 0.000 0.208 60 K C 2.449 179.061 176.600 0.019 0.000 1.048 60 K CA 1.543 57.838 56.287 0.013 0.000 0.929 60 K CB -0.282 32.227 32.500 0.015 0.000 0.713 60 K HN 0.315 nan 8.250 nan 0.000 0.439 61 K N -0.226 120.178 120.400 0.006 0.000 2.057 61 K HA -0.078 4.244 4.320 0.002 0.000 0.207 61 K C 1.970 178.570 176.600 -0.000 0.000 1.049 61 K CA 1.452 57.749 56.287 0.017 0.000 0.931 61 K CB -0.149 32.376 32.500 0.041 0.000 0.714 61 K HN -0.029 nan 8.250 nan 0.000 0.440 62 V N 0.904 120.770 119.914 -0.080 0.000 2.427 62 V HA -0.221 3.901 4.120 0.002 0.000 0.248 62 V C 2.269 178.404 176.094 0.069 0.000 1.051 62 V CA 1.656 63.932 62.300 -0.039 0.000 1.048 62 V CB -0.304 31.457 31.823 -0.103 0.000 0.666 62 V HN 0.266 nan 8.190 nan 0.000 0.456 63 S N -0.480 115.274 115.700 0.089 0.000 2.368 63 S HA -0.231 4.241 4.470 0.002 0.000 0.225 63 S C 1.967 176.684 174.600 0.194 0.000 1.030 63 S CA 1.784 60.092 58.200 0.179 0.000 0.999 63 S CB -0.226 63.054 63.200 0.133 0.000 0.844 63 S HN 0.720 nan 8.310 nan 0.000 0.459 64 E N 0.983 121.258 120.200 0.125 0.000 2.085 64 E HA -0.127 4.224 4.350 0.002 0.000 0.194 64 E C 2.290 178.961 176.600 0.118 0.000 0.994 64 E CA 1.078 57.549 56.400 0.119 0.000 0.801 64 E CB -0.246 29.504 29.700 0.083 0.000 0.743 64 E HN 0.523 nan 8.360 nan 0.000 0.453 65 A N 1.034 123.915 122.820 0.102 0.000 1.933 65 A HA -0.151 4.170 4.320 0.002 0.000 0.218 65 A C 2.175 179.808 177.584 0.083 0.000 1.175 65 A CA 1.032 53.121 52.037 0.086 0.000 0.628 65 A CB -0.547 18.499 19.000 0.076 0.000 0.814 65 A HN 0.138 nan 8.150 nan 0.000 0.444 66 L N -0.920 120.371 121.223 0.112 0.000 2.093 66 L HA -0.139 4.203 4.340 0.002 0.000 0.208 66 L C 2.785 179.635 176.870 -0.032 0.000 1.085 66 L CA 1.657 56.547 54.840 0.083 0.000 0.755 66 L CB -0.822 41.364 42.059 0.211 0.000 0.904 66 L HN 0.341 nan 8.230 nan 0.000 0.435 67 T N -0.432 114.188 114.554 0.111 0.000 2.708 67 T HA -0.260 4.091 4.350 0.002 0.000 0.266 67 T C 1.877 176.602 174.700 0.042 0.000 1.037 67 T CA 1.713 63.877 62.100 0.107 0.000 1.146 67 T CB -0.106 68.930 68.868 0.279 0.000 0.865 67 T HN 0.249 nan 8.240 nan 0.000 0.435 68 K N 1.249 121.707 120.400 0.098 0.000 2.009 68 K HA -0.099 4.223 4.320 0.002 0.000 0.210 68 K C 2.515 179.241 176.600 0.209 0.000 1.049 68 K CA 1.447 57.825 56.287 0.152 0.000 0.929 68 K CB -0.500 32.070 32.500 0.117 0.000 0.714 68 K HN 0.234 nan 8.250 nan 0.000 0.440 69 A N 0.704 123.603 122.820 0.131 0.000 1.940 69 A HA -0.198 4.123 4.320 0.002 0.000 0.221 69 A C 2.295 179.958 177.584 0.132 0.000 1.190 69 A CA 2.209 54.343 52.037 0.161 0.000 0.647 69 A CB -0.982 18.113 19.000 0.158 0.000 0.821 69 A HN 0.233 nan 8.150 nan 0.000 0.457 70 V N -0.322 119.552 119.914 -0.067 0.000 2.407 70 V HA -0.161 3.960 4.120 0.002 0.000 0.248 70 V C 2.672 178.671 176.094 -0.159 0.000 1.055 70 V CA 1.832 63.961 62.300 -0.285 0.000 1.049 70 V CB -1.278 30.191 31.823 -0.590 0.000 0.662 70 V HN 0.656 nan 8.190 nan 0.000 0.455 71 G N -1.339 107.396 108.800 -0.107 0.000 2.559 71 G HA2 -0.162 3.799 3.960 0.002 0.000 0.216 71 G HA3 -0.162 3.799 3.960 0.002 0.000 0.216 71 G C 0.682 175.323 174.900 -0.432 0.000 1.126 71 G CA 0.433 45.389 45.100 -0.240 0.000 0.778 71 G HN 0.692 nan 8.290 nan 0.000 0.543 72 H N -0.938 118.121 119.070 -0.017 0.000 2.651 72 H HA 0.334 4.890 4.556 0.001 0.000 0.241 72 H C 1.597 176.928 175.328 0.005 0.000 1.225 72 H CA -0.538 55.510 56.048 -0.002 0.000 0.942 72 H CB 0.337 30.104 29.762 0.009 0.000 1.996 72 H HN 0.090 nan 8.280 nan 0.000 0.600 73 L N -0.001 121.256 121.223 0.056 0.000 2.129 73 L HA -0.191 4.151 4.340 0.002 0.000 0.212 73 L C 1.245 178.141 176.870 0.043 0.000 1.087 73 L CA 1.347 56.218 54.840 0.053 0.000 0.757 73 L CB -0.035 42.022 42.059 -0.003 0.000 0.896 73 L HN 0.458 nan 8.230 nan 0.000 0.434 74 D N -0.766 119.653 120.400 0.031 0.000 2.347 74 D HA -0.094 4.547 4.640 0.002 0.000 0.215 74 D C 0.366 176.684 176.300 0.030 0.000 0.976 74 D CA 0.961 54.974 54.000 0.022 0.000 0.884 74 D CB 0.067 40.874 40.800 0.012 0.000 0.915 74 D HN 0.270 nan 8.370 nan 0.000 0.526 75 D N -0.103 120.332 120.400 0.058 0.000 2.735 75 D HA 0.143 4.784 4.640 0.002 0.000 0.291 75 D C 1.146 177.467 176.300 0.036 0.000 1.205 75 D CA -0.194 53.831 54.000 0.042 0.000 0.777 75 D CB 0.107 40.940 40.800 0.055 0.000 1.234 75 D HN -0.144 nan 8.370 nan 0.000 0.520 76 L N 1.119 122.348 121.223 0.011 0.000 2.056 76 L HA 0.058 4.399 4.340 0.002 0.000 0.207 76 L C -0.593 176.256 176.870 -0.035 0.000 1.078 76 L CA 0.995 55.833 54.840 -0.004 0.000 0.749 76 L CB -1.191 40.857 42.059 -0.019 0.000 0.901 76 L HN 0.269 nan 8.230 nan 0.000 0.433 77 P HA -0.153 nan 4.420 nan 0.000 0.216 77 P C 1.564 178.912 177.300 0.080 0.000 1.150 77 P CA 1.775 64.781 63.100 -0.158 0.000 0.837 77 P CB -0.174 31.305 31.700 -0.369 0.000 0.786 78 G N 0.132 108.952 108.800 0.033 0.000 2.414 78 G HA2 -0.206 3.755 3.960 0.002 0.000 0.215 78 G HA3 -0.206 3.755 3.960 0.002 0.000 0.215 78 G C 1.691 176.583 174.900 -0.013 0.000 1.188 78 G CA 0.928 46.051 45.100 0.039 0.000 0.783 78 G HN 0.315 nan 8.290 nan 0.000 0.537 79 A N 0.039 122.807 122.820 -0.087 0.000 2.024 79 A HA 0.169 4.490 4.320 0.002 0.000 0.220 79 A C 2.060 179.597 177.584 -0.078 0.000 1.164 79 A CA 1.029 52.943 52.037 -0.205 0.000 0.643 79 A CB -0.228 18.564 19.000 -0.348 0.000 0.806 79 A HN 0.363 nan 8.150 nan 0.000 0.451 80 L N -0.062 121.167 121.223 0.011 0.000 2.910 80 L HA 0.070 4.411 4.340 0.002 0.000 0.252 80 L C 2.140 179.076 176.870 0.111 0.000 1.195 80 L CA 0.605 55.476 54.840 0.052 0.000 1.003 80 L CB 0.205 42.292 42.059 0.046 0.000 1.328 80 L HN 0.506 nan 8.230 nan 0.000 0.540 81 S N -1.671 114.093 115.700 0.106 0.000 2.383 81 S HA -0.212 4.259 4.470 0.002 0.000 0.227 81 S C 1.971 176.559 174.600 -0.021 0.000 1.026 81 S CA 1.776 60.011 58.200 0.057 0.000 0.981 81 S CB -0.351 62.854 63.200 0.008 0.000 0.818 81 S HN 0.353 nan 8.310 nan 0.000 0.472 82 T N 1.425 115.977 114.554 -0.003 0.000 2.803 82 T HA 0.094 4.445 4.350 0.002 0.000 0.269 82 T C 1.585 176.315 174.700 0.050 0.000 1.052 82 T CA 1.370 63.468 62.100 -0.003 0.000 1.136 82 T CB -0.552 68.318 68.868 0.004 0.000 0.864 82 T HN 0.453 nan 8.240 nan 0.000 0.467 83 L N 0.349 121.636 121.223 0.107 0.000 2.240 83 L HA 0.054 4.395 4.340 0.002 0.000 0.211 83 L C 2.863 179.921 176.870 0.313 0.000 1.106 83 L CA 0.955 55.933 54.840 0.230 0.000 0.793 83 L CB -0.444 41.745 42.059 0.217 0.000 0.927 83 L HN 0.294 nan 8.230 nan 0.000 0.446 84 S N -0.146 115.665 115.700 0.185 0.000 2.355 84 S HA -0.195 4.276 4.470 0.002 0.000 0.222 84 S C 1.605 176.312 174.600 0.178 0.000 1.031 84 S CA 1.331 59.639 58.200 0.180 0.000 0.993 84 S CB -0.145 63.155 63.200 0.166 0.000 0.859 84 S HN 0.370 nan 8.310 nan 0.000 0.453 85 D N 1.446 121.858 120.400 0.020 0.000 2.154 85 D HA -0.160 4.481 4.640 0.002 0.000 0.190 85 D C 1.943 178.279 176.300 0.061 0.000 1.003 85 D CA 1.378 55.333 54.000 -0.075 0.000 0.849 85 D CB -0.655 40.046 40.800 -0.164 0.000 0.942 85 D HN 0.364 nan 8.370 nan 0.000 0.446 86 L N -0.299 120.954 121.223 0.049 0.000 2.027 86 L HA -0.212 4.129 4.340 0.002 0.000 0.206 86 L C 2.318 179.164 176.870 -0.042 0.000 1.074 86 L CA 1.586 56.409 54.840 -0.029 0.000 0.745 86 L CB -0.135 41.855 42.059 -0.114 0.000 0.898 86 L HN 0.132 nan 8.230 nan 0.000 0.433 87 H N -1.477 117.664 119.070 0.118 0.000 2.384 87 H HA 0.068 4.626 4.556 0.003 0.000 0.300 87 H C 2.040 177.433 175.328 0.108 0.000 1.057 87 H CA 1.177 57.310 56.048 0.142 0.000 1.370 87 H CB 0.068 29.977 29.762 0.246 0.000 1.417 87 H HN 0.393 nan 8.280 nan 0.000 0.527 88 A N 0.026 122.971 122.820 0.208 0.000 1.887 88 A HA -0.060 4.261 4.320 0.002 0.000 0.212 88 A C 1.587 179.169 177.584 -0.003 0.000 1.198 88 A CA 1.162 53.239 52.037 0.067 0.000 0.628 88 A CB -0.343 18.659 19.000 0.002 0.000 0.847 88 A HN 0.373 nan 8.150 nan 0.000 0.449 89 H N -0.725 118.350 119.070 0.009 0.000 2.355 89 H HA 0.111 4.670 4.556 0.004 0.000 0.303 89 H C 2.031 177.357 175.328 -0.003 0.000 1.061 89 H CA 1.691 57.734 56.048 -0.008 0.000 1.368 89 H CB 0.073 29.816 29.762 -0.032 0.000 1.412 89 H HN 0.448 nan 8.280 nan 0.000 0.523 90 K N 0.386 120.858 120.400 0.120 0.000 2.099 90 K HA 0.057 4.379 4.320 0.002 0.000 0.203 90 K C 1.673 178.295 176.600 0.035 0.000 1.047 90 K CA 0.547 56.865 56.287 0.051 0.000 0.963 90 K CB 0.163 32.670 32.500 0.012 0.000 0.759 90 K HN 0.148 nan 8.250 nan 0.000 0.451 91 L N 0.201 121.445 121.223 0.035 0.000 2.307 91 L HA 0.143 4.484 4.340 0.002 0.000 0.211 91 L C 0.398 177.349 176.870 0.134 0.000 1.099 91 L CA 0.187 55.063 54.840 0.060 0.000 0.816 91 L CB -0.002 42.061 42.059 0.007 0.000 0.952 91 L HN 0.169 nan 8.230 nan 0.000 0.455 92 R N -0.111 120.458 120.500 0.116 0.000 3.336 92 R HA -0.125 4.216 4.340 0.002 0.000 0.260 92 R C -0.614 175.805 176.300 0.198 0.000 1.032 92 R CA -0.153 56.018 56.100 0.119 0.000 0.693 92 R CB -2.042 28.310 30.300 0.087 0.000 1.134 92 R HN 0.037 nan 8.270 nan 0.000 0.433 93 V N 1.165 121.194 119.914 0.191 0.000 2.529 93 V HA -0.024 4.097 4.120 0.002 0.000 0.292 93 V C 1.114 177.322 176.094 0.191 0.000 1.028 93 V CA 0.018 62.396 62.300 0.129 0.000 1.074 93 V CB 0.989 32.875 31.823 0.104 0.000 0.958 93 V HN 0.206 nan 8.190 nan 0.000 0.481 94 D N 7.619 128.150 120.400 0.218 0.000 2.417 94 D HA 0.072 4.713 4.640 0.002 0.000 0.250 94 D C -1.375 175.037 176.300 0.186 0.000 1.166 94 D CA -1.602 52.505 54.000 0.178 0.000 0.881 94 D CB 1.866 42.784 40.800 0.198 0.000 1.164 94 D HN 0.242 nan 8.370 nan 0.000 0.467 95 P HA -0.186 nan 4.420 nan 0.000 0.218 95 P C 1.654 179.052 177.300 0.164 0.000 1.146 95 P CA 0.386 63.557 63.100 0.117 0.000 0.820 95 P CB 0.186 31.880 31.700 -0.009 0.000 0.778 96 V N 0.517 120.494 119.914 0.104 0.000 2.370 96 V HA -0.290 3.831 4.120 0.002 0.000 0.252 96 V C 1.991 178.111 176.094 0.044 0.000 1.068 96 V CA 2.127 64.464 62.300 0.062 0.000 1.061 96 V CB -1.024 30.824 31.823 0.042 0.000 0.656 96 V HN 0.143 nan 8.190 nan 0.000 0.455 97 N N -0.648 118.094 118.700 0.071 0.000 2.309 97 N HA -0.110 4.631 4.740 0.002 0.000 0.182 97 N C 1.668 177.095 175.510 -0.139 0.000 1.018 97 N CA 1.651 54.669 53.050 -0.052 0.000 0.876 97 N CB -0.358 38.062 38.487 -0.111 0.000 0.972 97 N HN 0.577 nan 8.380 nan 0.000 0.434 98 F N 1.832 121.733 119.950 -0.082 0.000 2.186 98 F HA -0.042 4.479 4.527 -0.009 0.000 0.299 98 F C 2.284 178.042 175.800 -0.070 0.000 1.090 98 F CA 0.962 58.914 58.000 -0.080 0.000 1.307 98 F CB -0.008 38.940 39.000 -0.087 0.000 1.019 98 F HN -0.069 nan 8.300 nan 0.000 0.489 99 K N 0.282 120.736 120.400 0.089 0.000 2.147 99 K HA -0.131 4.190 4.320 0.002 0.000 0.205 99 K C 1.908 178.475 176.600 -0.055 0.000 1.049 99 K CA 1.158 57.456 56.287 0.019 0.000 0.936 99 K CB -0.308 32.188 32.500 -0.007 0.000 0.722 99 K HN 0.312 nan 8.250 nan 0.000 0.446 100 L N 0.273 121.393 121.223 -0.172 0.000 2.044 100 L HA -0.141 4.200 4.340 0.002 0.000 0.205 100 L C 2.358 179.146 176.870 -0.136 0.000 1.075 100 L CA 0.498 55.129 54.840 -0.348 0.000 0.747 100 L CB -0.447 41.233 42.059 -0.631 0.000 0.903 100 L HN 0.138 nan 8.230 nan 0.000 0.435 101 L N -0.431 120.716 121.223 -0.126 0.000 2.093 101 L HA -0.121 4.220 4.340 0.002 0.000 0.208 101 L C 2.565 179.427 176.870 -0.014 0.000 1.085 101 L CA 1.638 56.428 54.840 -0.085 0.000 0.755 101 L CB -0.469 41.494 42.059 -0.159 0.000 0.904 101 L HN 0.081 nan 8.230 nan 0.000 0.435 102 S N -1.273 114.438 115.700 0.017 0.000 2.368 102 S HA -0.268 4.203 4.470 0.002 0.000 0.225 102 S C 1.935 176.607 174.600 0.119 0.000 1.030 102 S CA 1.435 59.681 58.200 0.075 0.000 0.999 102 S CB -0.656 62.596 63.200 0.087 0.000 0.844 102 S HN 0.773 nan 8.310 nan 0.000 0.459 103 H N 0.754 119.845 119.070 0.035 0.000 2.353 103 H HA -0.073 4.488 4.556 0.009 0.000 0.300 103 H C 2.080 177.450 175.328 0.071 0.000 1.090 103 H CA 1.818 57.906 56.048 0.067 0.000 1.327 103 H CB -0.806 28.991 29.762 0.058 0.000 1.383 103 H HN 0.362 nan 8.280 nan 0.000 0.508 104 C N 0.168 119.413 119.300 -0.092 0.000 2.425 104 C HA -0.051 4.410 4.460 0.002 0.000 0.277 104 C C 2.955 177.883 174.990 -0.104 0.000 1.280 104 C CA 0.813 59.748 59.018 -0.139 0.000 1.744 104 C CB -1.147 26.589 27.740 -0.006 0.000 1.989 104 C HN 0.568 nan 8.230 nan 0.000 0.491 105 L N 0.248 121.456 121.223 -0.024 0.000 2.017 105 L HA -0.173 4.168 4.340 0.002 0.000 0.208 105 L C 2.557 179.419 176.870 -0.013 0.000 1.073 105 L CA 1.481 56.338 54.840 0.029 0.000 0.745 105 L CB -0.585 41.543 42.059 0.116 0.000 0.894 105 L HN 0.371 nan 8.230 nan 0.000 0.432 106 L N -1.161 120.057 121.223 -0.008 0.000 2.046 106 L HA -0.200 4.141 4.340 0.002 0.000 0.208 106 L C 2.550 179.217 176.870 -0.338 0.000 1.077 106 L CA 0.798 55.603 54.840 -0.060 0.000 0.747 106 L CB -0.638 41.488 42.059 0.112 0.000 0.896 106 L HN 0.067 nan 8.230 nan 0.000 0.432 107 V N -0.324 119.401 119.914 -0.316 0.000 2.332 107 V HA -0.310 3.812 4.120 0.002 0.000 0.248 107 V C 2.525 178.419 176.094 -0.334 0.000 1.055 107 V CA 2.448 64.540 62.300 -0.347 0.000 1.038 107 V CB -0.758 30.856 31.823 -0.348 0.000 0.651 107 V HN 0.505 nan 8.190 nan 0.000 0.450 108 T N -0.036 114.370 114.554 -0.247 0.000 2.896 108 T HA 0.011 4.363 4.350 0.002 0.000 0.263 108 T C 1.847 176.379 174.700 -0.281 0.000 1.050 108 T CA 1.155 63.147 62.100 -0.180 0.000 1.140 108 T CB -0.164 68.678 68.868 -0.043 0.000 0.877 108 T HN 0.298 nan 8.240 nan 0.000 0.457 109 L N 0.891 121.916 121.223 -0.329 0.000 2.072 109 L HA 0.021 4.363 4.340 0.002 0.000 0.205 109 L C 3.074 179.624 176.870 -0.533 0.000 1.079 109 L CA 1.045 55.673 54.840 -0.353 0.000 0.752 109 L CB -0.691 41.282 42.059 -0.143 0.000 0.906 109 L HN 0.219 nan 8.230 nan 0.000 0.436 110 A N 0.079 122.286 122.820 -1.022 0.000 1.978 110 A HA -0.257 4.065 4.320 0.002 0.000 0.220 110 A C 2.163 179.438 177.584 -0.515 0.000 1.170 110 A CA 1.940 53.340 52.037 -1.062 0.000 0.636 110 A CB -0.758 17.481 19.000 -1.268 0.000 0.810 110 A HN 0.492 nan 8.150 nan 0.000 0.448 111 N N -1.127 117.278 118.700 -0.492 0.000 2.120 111 N HA -0.177 4.565 4.740 0.002 0.000 0.188 111 N C 1.415 176.569 175.510 -0.593 0.000 1.024 111 N CA 1.535 54.284 53.050 -0.502 0.000 0.852 111 N CB -0.222 37.927 38.487 -0.564 0.000 1.003 111 N HN 0.676 nan 8.380 nan 0.000 0.424 112 H N -1.891 116.892 119.070 -0.479 0.000 2.639 112 H HA 0.153 4.710 4.556 0.001 0.000 0.267 112 H C 0.132 174.992 175.328 -0.779 0.000 0.958 112 H CA 0.463 56.127 56.048 -0.641 0.000 1.221 112 H CB 0.506 29.707 29.762 -0.935 0.000 1.446 112 H HN 0.291 nan 8.280 nan 0.000 0.512 113 H N 0.632 119.628 119.070 -0.124 0.000 2.471 113 H HA 0.154 4.711 4.556 0.001 0.000 0.234 113 H C -1.801 173.520 175.328 -0.010 0.000 1.388 113 H CA -1.584 54.436 56.048 -0.046 0.000 1.198 113 H CB 1.123 30.866 29.762 -0.033 0.000 1.714 113 H HN 0.268 nan 8.280 nan 0.000 0.536 114 P HA -0.081 nan 4.420 nan 0.000 0.218 114 P C 1.579 178.953 177.300 0.122 0.000 1.149 114 P CA 0.825 63.961 63.100 0.061 0.000 0.817 114 P CB 0.466 32.163 31.700 -0.003 0.000 0.785 115 S N 0.166 115.928 115.700 0.104 0.000 2.382 115 S HA -0.124 4.347 4.470 0.002 0.000 0.228 115 S C 1.743 176.408 174.600 0.109 0.000 1.027 115 S CA 1.169 59.425 58.200 0.094 0.000 0.991 115 S CB -0.575 62.672 63.200 0.077 0.000 0.823 115 S HN 0.271 nan 8.310 nan 0.000 0.469 116 E N 0.290 120.574 120.200 0.140 0.000 2.216 116 E HA 0.058 4.409 4.350 0.002 0.000 0.192 116 E C 0.418 177.111 176.600 0.155 0.000 0.988 116 E CA 0.257 56.729 56.400 0.120 0.000 0.834 116 E CB -0.219 29.537 29.700 0.093 0.000 0.772 116 E HN 0.499 nan 8.360 nan 0.000 0.479 117 F N 3.518 123.491 119.950 0.038 0.000 2.666 117 F HA 0.027 4.553 4.527 -0.002 0.000 0.362 117 F C 0.592 176.425 175.800 0.055 0.000 1.190 117 F CA -0.380 57.642 58.000 0.035 0.000 1.328 117 F CB -0.490 38.509 39.000 -0.002 0.000 1.682 117 F HN -0.240 nan 8.300 nan 0.000 0.623 118 T N 0.093 114.634 114.554 -0.022 0.000 2.802 118 T HA 0.149 4.500 4.350 0.002 0.000 0.305 118 T C -1.454 173.179 174.700 -0.112 0.000 1.053 118 T CA -1.390 60.692 62.100 -0.030 0.000 1.058 118 T CB 0.991 69.849 68.868 -0.016 0.000 0.988 118 T HN 0.101 nan 8.240 nan 0.000 0.539 119 P HA -0.083 nan 4.420 nan 0.000 0.216 119 P C 1.637 178.877 177.300 -0.100 0.000 1.153 119 P CA 1.615 64.678 63.100 -0.062 0.000 0.858 119 P CB -0.298 31.381 31.700 -0.034 0.000 0.789 120 A N -0.911 121.864 122.820 -0.075 0.000 1.930 120 A HA -0.115 4.206 4.320 0.002 0.000 0.217 120 A C 2.295 179.836 177.584 -0.073 0.000 1.175 120 A CA 1.537 53.535 52.037 -0.066 0.000 0.627 120 A CB -1.551 17.424 19.000 -0.042 0.000 0.815 120 A HN 0.032 nan 8.150 nan 0.000 0.443 121 V N -0.489 119.367 119.914 -0.097 0.000 2.358 121 V HA -0.281 3.841 4.120 0.002 0.000 0.246 121 V C 2.381 178.375 176.094 -0.166 0.000 1.047 121 V CA 2.175 64.412 62.300 -0.104 0.000 1.035 121 V CB -1.120 30.649 31.823 -0.090 0.000 0.658 121 V HN 0.854 nan 8.190 nan 0.000 0.452 122 H N 0.403 119.142 119.070 -0.552 0.000 2.319 122 H HA -0.254 4.302 4.556 -0.001 0.000 0.297 122 H C 2.258 177.468 175.328 -0.196 0.000 1.097 122 H CA 1.653 57.316 56.048 -0.641 0.000 1.285 122 H CB 0.062 29.378 29.762 -0.743 0.000 1.368 122 H HN 0.420 nan 8.280 nan 0.000 0.495 123 A N 0.165 122.946 122.820 -0.066 0.000 1.865 123 A HA -0.202 4.119 4.320 0.002 0.000 0.217 123 A C 2.619 180.217 177.584 0.024 0.000 1.191 123 A CA 2.015 54.017 52.037 -0.059 0.000 0.623 123 A CB -0.892 18.054 19.000 -0.089 0.000 0.826 123 A HN 0.530 nan 8.150 nan 0.000 0.444 124 S N -0.105 115.608 115.700 0.021 0.000 2.382 124 S HA -0.071 4.400 4.470 0.002 0.000 0.228 124 S C 1.825 176.499 174.600 0.124 0.000 1.027 124 S CA 1.434 59.663 58.200 0.049 0.000 0.991 124 S CB -0.453 62.757 63.200 0.017 0.000 0.823 124 S HN 0.487 nan 8.310 nan 0.000 0.469 125 L N 1.098 122.416 121.223 0.158 0.000 2.056 125 L HA -0.140 4.201 4.340 0.002 0.000 0.207 125 L C 2.398 179.458 176.870 0.316 0.000 1.078 125 L CA 1.476 56.490 54.840 0.289 0.000 0.749 125 L CB -0.670 41.585 42.059 0.325 0.000 0.901 125 L HN 0.286 nan 8.230 nan 0.000 0.433 126 D N 0.335 120.892 120.400 0.262 0.000 2.106 126 D HA -0.235 4.406 4.640 0.002 0.000 0.191 126 D C 2.152 178.544 176.300 0.154 0.000 0.997 126 D CA 1.614 55.746 54.000 0.219 0.000 0.834 126 D CB 0.164 41.088 40.800 0.206 0.000 0.956 126 D HN 0.135 nan 8.370 nan 0.000 0.448 127 K N -0.850 119.630 120.400 0.133 0.000 2.097 127 K HA -0.118 4.203 4.320 0.002 0.000 0.206 127 K C 2.027 178.706 176.600 0.132 0.000 1.049 127 K CA 0.831 57.177 56.287 0.099 0.000 0.933 127 K CB -0.336 32.209 32.500 0.076 0.000 0.717 127 K HN 0.196 nan 8.250 nan 0.000 0.442 128 F N 2.191 122.153 119.950 0.019 0.000 2.043 128 F HA -0.226 4.305 4.527 0.006 0.000 0.297 128 F C 1.715 177.517 175.800 0.003 0.000 1.121 128 F CA 1.527 59.524 58.000 -0.005 0.000 1.199 128 F CB -0.511 38.481 39.000 -0.013 0.000 0.968 128 F HN -0.117 nan 8.300 nan 0.000 0.478 129 L N -0.106 121.056 121.223 -0.101 0.000 2.083 129 L HA -0.172 4.169 4.340 0.002 0.000 0.209 129 L C 2.798 179.596 176.870 -0.120 0.000 1.083 129 L CA 1.120 55.837 54.840 -0.204 0.000 0.752 129 L CB -1.278 40.784 42.059 0.005 0.000 0.899 129 L HN 0.279 nan 8.230 nan 0.000 0.433 130 A N 0.324 123.123 122.820 -0.036 0.000 1.902 130 A HA -0.250 4.071 4.320 0.002 0.000 0.217 130 A C 2.030 179.564 177.584 -0.082 0.000 1.181 130 A CA 2.300 54.317 52.037 -0.034 0.000 0.623 130 A CB -0.695 18.305 19.000 -0.001 0.000 0.818 130 A HN 0.434 nan 8.150 nan 0.000 0.443 131 N N -0.405 118.240 118.700 -0.092 0.000 2.106 131 N HA -0.100 4.642 4.740 0.002 0.000 0.188 131 N C 1.537 176.950 175.510 -0.162 0.000 1.029 131 N CA 1.442 54.431 53.050 -0.103 0.000 0.848 131 N CB -0.274 38.181 38.487 -0.053 0.000 1.007 131 N HN 0.193 nan 8.380 nan 0.000 0.423 132 V N 0.127 119.887 119.914 -0.257 0.000 2.287 132 V HA -0.248 3.874 4.120 0.002 0.000 0.248 132 V C 2.105 178.082 176.094 -0.195 0.000 1.053 132 V CA 1.716 63.853 62.300 -0.271 0.000 1.027 132 V CB -0.706 30.847 31.823 -0.450 0.000 0.646 132 V HN 0.322 nan 8.190 nan 0.000 0.447 133 S N -0.418 115.183 115.700 -0.165 0.000 2.370 133 S HA -0.229 4.242 4.470 0.002 0.000 0.226 133 S C 2.052 176.422 174.600 -0.384 0.000 1.033 133 S CA 2.044 60.105 58.200 -0.232 0.000 1.011 133 S CB -0.470 62.690 63.200 -0.066 0.000 0.852 133 S HN 0.704 nan 8.310 nan 0.000 0.457 134 T N 2.057 116.471 114.554 -0.234 0.000 2.777 134 T HA -0.040 4.311 4.350 0.002 0.000 0.266 134 T C 1.970 176.560 174.700 -0.183 0.000 1.040 134 T CA 1.149 63.129 62.100 -0.200 0.000 1.141 134 T CB -0.425 68.361 68.868 -0.138 0.000 0.868 134 T HN 0.195 nan 8.240 nan 0.000 0.444 135 V N 1.392 121.207 119.914 -0.166 0.000 2.287 135 V HA -0.124 3.997 4.120 0.002 0.000 0.248 135 V C 2.316 178.405 176.094 -0.008 0.000 1.053 135 V CA 1.418 63.657 62.300 -0.103 0.000 1.027 135 V CB -0.581 31.181 31.823 -0.101 0.000 0.646 135 V HN 0.333 nan 8.190 nan 0.000 0.447 136 L N 0.630 121.766 121.223 -0.146 0.000 2.478 136 L HA -0.023 4.318 4.340 0.002 0.000 0.223 136 L C 2.284 179.024 176.870 -0.217 0.000 1.140 136 L CA 2.064 56.822 54.840 -0.136 0.000 0.842 136 L CB -1.005 40.936 42.059 -0.196 0.000 0.953 136 L HN 0.634 nan 8.230 nan 0.000 0.452 137 T N -5.991 108.348 114.554 -0.358 0.000 3.069 137 T HA 0.212 4.563 4.350 0.002 0.000 0.252 137 T C 0.777 175.407 174.700 -0.117 0.000 1.053 137 T CA -0.171 61.753 62.100 -0.294 0.000 0.964 137 T CB 0.021 68.629 68.868 -0.433 0.000 1.005 137 T HN 0.038 nan 8.240 nan 0.000 0.532 138 S N 1.559 117.250 115.700 -0.016 0.000 2.475 138 S HA 0.438 4.909 4.470 0.002 0.000 0.298 138 S C -0.324 174.375 174.600 0.165 0.000 1.119 138 S CA -0.906 57.337 58.200 0.072 0.000 1.085 138 S CB 1.406 64.669 63.200 0.104 0.000 1.028 138 S HN 0.285 nan 8.310 nan 0.000 0.489 139 K N 2.806 123.227 120.400 0.035 0.000 2.273 139 K HA 0.183 4.505 4.320 0.002 0.000 0.287 139 K C -0.515 176.180 176.600 0.158 0.000 1.089 139 K CA -0.127 56.148 56.287 -0.019 0.000 0.909 139 K CB 0.217 32.548 32.500 -0.280 0.000 1.123 139 K HN 0.826 nan 8.250 nan 0.000 0.473 140 Y N 0.255 120.624 120.300 0.115 0.000 2.626 140 Y HA 0.372 4.922 4.550 0.000 0.000 0.248 140 Y C 0.071 176.006 175.900 0.057 0.000 1.147 140 Y CA -0.961 57.175 58.100 0.060 0.000 1.219 140 Y CB 0.416 38.891 38.460 0.025 0.000 1.279 140 Y HN 0.141 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.391 120.500 -0.182 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.013 56.100 -0.146 0.000 0.921 141 R CB 0.000 30.125 30.300 -0.292 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535