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 1r1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVAPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 1.141 122.385 121.223 0.034 0.000 2.586 2 L HA -0.079 4.262 4.340 0.000 0.000 0.690 2 L C 0.890 177.776 176.870 0.028 0.000 1.053 2 L CA 1.513 56.381 54.840 0.047 0.000 1.383 2 L CB -1.787 40.316 42.059 0.072 0.000 2.057 2 L HN 1.286 nan 8.230 nan 0.000 0.951 3 S N 1.927 117.639 115.700 0.020 0.000 2.606 3 S HA 0.583 5.054 4.470 0.000 0.000 0.257 3 S C -1.386 173.219 174.600 0.007 0.000 1.327 3 S CA -0.489 57.717 58.200 0.010 0.000 0.984 3 S CB 0.573 63.777 63.200 0.006 0.000 0.941 3 S HN 0.419 nan 8.310 nan 0.000 0.576 4 P HA 0.007 nan 4.420 nan 0.000 0.216 4 P C 1.682 178.980 177.300 -0.004 0.000 1.153 4 P CA 1.833 64.930 63.100 -0.004 0.000 0.848 4 P CB -0.327 31.370 31.700 -0.005 0.000 0.787 5 A N 0.140 122.959 122.820 -0.001 0.000 1.908 5 A HA -0.257 4.063 4.320 0.000 0.000 0.218 5 A C 1.992 179.578 177.584 0.002 0.000 1.181 5 A CA 2.222 54.259 52.037 -0.000 0.000 0.627 5 A CB -1.495 17.504 19.000 -0.001 0.000 0.818 5 A HN 0.120 nan 8.150 nan 0.000 0.445 6 D N -0.038 120.366 120.400 0.008 0.000 2.097 6 D HA -0.145 4.495 4.640 0.000 0.000 0.195 6 D C 1.927 178.227 176.300 0.001 0.000 0.989 6 D CA 1.586 55.596 54.000 0.017 0.000 0.827 6 D CB -0.361 40.462 40.800 0.038 0.000 0.966 6 D HN 0.555 nan 8.370 nan 0.000 0.456 7 K N 0.284 120.678 120.400 -0.008 0.000 2.063 7 K HA -0.095 4.225 4.320 0.000 0.000 0.208 7 K C 2.217 178.789 176.600 -0.048 0.000 1.048 7 K CA 1.305 57.568 56.287 -0.040 0.000 0.928 7 K CB -0.354 32.125 32.500 -0.035 0.000 0.713 7 K HN 0.084 nan 8.250 nan 0.000 0.442 8 T N 1.655 116.195 114.554 -0.023 0.000 2.708 8 T HA -0.089 4.261 4.350 0.000 0.000 0.266 8 T C 1.628 176.329 174.700 0.003 0.000 1.037 8 T CA 1.354 63.448 62.100 -0.010 0.000 1.146 8 T CB -0.272 68.595 68.868 -0.002 0.000 0.865 8 T HN 0.204 nan 8.240 nan 0.000 0.435 9 N N 1.025 119.728 118.700 0.004 0.000 2.166 9 N HA -0.061 4.679 4.740 0.000 0.000 0.186 9 N C 1.985 177.507 175.510 0.019 0.000 1.019 9 N CA 0.749 53.810 53.050 0.017 0.000 0.856 9 N CB -0.716 37.781 38.487 0.017 0.000 0.993 9 N HN 0.223 nan 8.380 nan 0.000 0.426 10 V N 1.686 121.586 119.914 -0.023 0.000 2.307 10 V HA -0.175 3.945 4.120 0.000 0.000 0.245 10 V C 2.181 178.253 176.094 -0.037 0.000 1.045 10 V CA 1.438 63.688 62.300 -0.084 0.000 1.024 10 V CB -0.387 31.271 31.823 -0.275 0.000 0.651 10 V HN 0.281 nan 8.190 nan 0.000 0.449 11 K N 0.446 120.821 120.400 -0.042 0.000 2.103 11 K HA -0.173 4.147 4.320 0.000 0.000 0.207 11 K C 2.292 179.028 176.600 0.226 0.000 1.048 11 K CA 1.559 57.871 56.287 0.041 0.000 0.930 11 K CB -0.443 32.036 32.500 -0.035 0.000 0.716 11 K HN 0.482 nan 8.250 nan 0.000 0.444 12 A N 1.519 124.418 122.820 0.132 0.000 1.902 12 A HA -0.106 4.214 4.320 0.000 0.000 0.217 12 A C 2.386 180.048 177.584 0.130 0.000 1.181 12 A CA 1.786 53.899 52.037 0.127 0.000 0.623 12 A CB -0.657 18.388 19.000 0.076 0.000 0.818 12 A HN 0.335 nan 8.150 nan 0.000 0.443 13 A N -1.182 121.716 122.820 0.130 0.000 1.902 13 A HA -0.160 4.160 4.320 0.000 0.000 0.217 13 A C 2.004 179.677 177.584 0.148 0.000 1.181 13 A CA 1.629 53.746 52.037 0.134 0.000 0.623 13 A CB -1.008 18.076 19.000 0.139 0.000 0.818 13 A HN 0.955 nan 8.150 nan 0.000 0.443 14 W N 0.897 122.189 121.300 -0.014 0.000 2.338 14 W HA -0.086 4.574 4.660 0.000 0.000 0.304 14 W C 2.039 178.553 176.519 -0.008 0.000 1.212 14 W CA 2.049 59.382 57.345 -0.019 0.000 1.264 14 W CB -0.626 28.795 29.460 -0.066 0.000 1.142 14 W HN 0.222 nan 8.180 nan 0.000 0.512 15 G N 1.324 110.010 108.800 -0.191 0.000 2.421 15 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 15 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 15 G C 1.585 176.261 174.900 -0.373 0.000 1.171 15 G CA 1.385 46.152 45.100 -0.555 0.000 0.775 15 G HN 0.166 nan 8.290 nan 0.000 0.543 16 K N 0.533 120.847 120.400 -0.143 0.000 2.032 16 K HA -0.046 4.275 4.320 0.000 0.000 0.209 16 K C 2.570 179.130 176.600 -0.067 0.000 1.048 16 K CA 0.939 57.188 56.287 -0.064 0.000 0.927 16 K CB -1.290 31.227 32.500 0.027 0.000 0.712 16 K HN 0.270 nan 8.250 nan 0.000 0.441 17 V N 0.963 120.839 119.914 -0.063 0.000 2.392 17 V HA -0.219 3.901 4.120 0.000 0.000 0.249 17 V C 1.811 177.769 176.094 -0.226 0.000 1.059 17 V CA 1.665 63.945 62.300 -0.033 0.000 1.051 17 V CB -1.477 30.351 31.823 0.009 0.000 0.658 17 V HN 0.622 nan 8.190 nan 0.000 0.455 18 G N 0.083 108.642 108.800 -0.403 0.000 2.602 18 G HA2 -0.322 3.638 3.960 0.000 0.000 0.306 18 G HA3 -0.322 3.638 3.960 0.000 0.000 0.306 18 G C 1.069 175.720 174.900 -0.415 0.000 1.301 18 G CA 0.674 45.493 45.100 -0.468 0.000 0.974 18 G HN 1.132 nan 8.290 nan 0.000 0.547 19 A N -1.601 120.965 122.820 -0.424 0.000 2.178 19 A HA 0.024 4.344 4.320 0.000 0.000 0.218 19 A C 1.834 179.166 177.584 -0.420 0.000 1.157 19 A CA 2.077 53.887 52.037 -0.377 0.000 0.689 19 A CB -0.568 18.222 19.000 -0.348 0.000 0.787 19 A HN 0.729 nan 8.150 nan 0.000 0.465 20 H N -0.282 118.523 119.070 -0.441 0.000 2.567 20 H HA 0.121 4.677 4.556 0.000 0.000 0.276 20 H C 2.303 177.171 175.328 -0.765 0.000 1.016 20 H CA 0.590 56.196 56.048 -0.737 0.000 1.186 20 H CB -0.518 28.475 29.762 -1.282 0.000 1.351 20 H HN 0.564 nan 8.280 nan 0.000 0.605 21 A N 1.055 123.668 122.820 -0.346 0.000 1.870 21 A HA -0.252 4.068 4.320 0.000 0.000 0.219 21 A C 2.870 180.411 177.584 -0.071 0.000 1.224 21 A CA 2.198 54.143 52.037 -0.153 0.000 0.650 21 A CB -1.364 17.608 19.000 -0.047 0.000 0.836 21 A HN 0.477 nan 8.150 nan 0.000 0.454 22 G N -0.813 107.952 108.800 -0.058 0.000 2.491 22 G HA2 -0.341 3.620 3.960 0.000 0.000 0.218 22 G HA3 -0.341 3.620 3.960 0.000 0.000 0.218 22 G C 1.502 176.411 174.900 0.015 0.000 1.180 22 G CA 1.369 46.466 45.100 -0.004 0.000 0.774 22 G HN 0.763 nan 8.290 nan 0.000 0.562 23 E N -0.339 119.845 120.200 -0.027 0.000 2.097 23 E HA -0.199 4.151 4.350 0.000 0.000 0.196 23 E C 2.150 178.852 176.600 0.169 0.000 1.000 23 E CA 1.090 57.512 56.400 0.036 0.000 0.804 23 E CB -0.391 29.306 29.700 -0.005 0.000 0.740 23 E HN 0.746 nan 8.360 nan 0.000 0.454 24 Y N -0.459 119.825 120.300 -0.027 0.000 2.314 24 Y HA -0.053 4.498 4.550 0.000 0.000 0.293 24 Y C 2.540 178.451 175.900 0.018 0.000 1.129 24 Y CA 0.027 58.115 58.100 -0.020 0.000 1.201 24 Y CB -0.091 38.344 38.460 -0.041 0.000 0.999 24 Y HN 0.237 nan 8.280 nan 0.000 0.541 25 G N 0.080 108.986 108.800 0.177 0.000 2.408 25 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 25 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 25 G C 1.815 176.769 174.900 0.091 0.000 1.150 25 G CA 0.816 45.986 45.100 0.116 0.000 0.776 25 G HN 0.420 nan 8.290 nan 0.000 0.542 26 A N 0.528 123.409 122.820 0.101 0.000 1.969 26 A HA 0.042 4.362 4.320 0.000 0.000 0.218 26 A C 2.110 179.743 177.584 0.081 0.000 1.169 26 A CA 1.877 53.972 52.037 0.096 0.000 0.635 26 A CB -0.338 18.718 19.000 0.093 0.000 0.810 26 A HN 0.467 nan 8.150 nan 0.000 0.445 27 E N -0.070 120.190 120.200 0.100 0.000 2.072 27 E HA -0.083 4.267 4.350 0.000 0.000 0.191 27 E C 2.120 178.732 176.600 0.020 0.000 0.985 27 E CA 0.867 57.317 56.400 0.084 0.000 0.801 27 E CB -0.216 29.557 29.700 0.121 0.000 0.750 27 E HN 0.531 nan 8.360 nan 0.000 0.452 28 A N 1.051 123.876 122.820 0.008 0.000 1.933 28 A HA -0.143 4.177 4.320 0.000 0.000 0.218 28 A C 2.170 179.682 177.584 -0.121 0.000 1.175 28 A CA 1.002 53.012 52.037 -0.045 0.000 0.628 28 A CB -0.575 18.415 19.000 -0.016 0.000 0.814 28 A HN 0.285 nan 8.150 nan 0.000 0.444 29 L N -0.942 120.193 121.223 -0.147 0.000 2.005 29 L HA -0.203 4.137 4.340 0.000 0.000 0.207 29 L C 2.696 179.321 176.870 -0.408 0.000 1.072 29 L CA 1.880 56.483 54.840 -0.395 0.000 0.744 29 L CB -0.558 41.344 42.059 -0.261 0.000 0.895 29 L HN 0.609 nan 8.230 nan 0.000 0.433 30 E N 0.519 120.687 120.200 -0.053 0.000 2.070 30 E HA -0.274 4.077 4.350 0.000 0.000 0.197 30 E C 2.340 178.952 176.600 0.019 0.000 1.004 30 E CA 1.412 57.876 56.400 0.108 0.000 0.805 30 E CB 0.040 29.820 29.700 0.134 0.000 0.744 30 E HN 0.330 nan 8.360 nan 0.000 0.451 31 R N -0.103 120.369 120.500 -0.047 0.000 2.105 31 R HA -0.157 4.183 4.340 0.000 0.000 0.239 31 R C 2.545 178.783 176.300 -0.103 0.000 1.135 31 R CA 1.824 57.879 56.100 -0.076 0.000 0.967 31 R CB -0.346 29.900 30.300 -0.091 0.000 0.861 31 R HN 0.378 nan 8.270 nan 0.000 0.442 32 M N -0.157 119.357 119.600 -0.142 0.000 2.132 32 M HA -0.124 4.356 4.480 0.000 0.000 0.263 32 M C 1.264 177.539 176.300 -0.043 0.000 1.065 32 M CA 1.655 56.911 55.300 -0.073 0.000 1.122 32 M CB 0.054 32.515 32.600 -0.232 0.000 1.365 32 M HN 0.012 nan 8.290 nan 0.000 0.411 33 F N 0.370 120.308 119.950 -0.019 0.000 2.186 33 F HA -0.156 4.371 4.527 0.000 0.000 0.299 33 F C 1.921 177.698 175.800 -0.038 0.000 1.090 33 F CA 1.027 59.009 58.000 -0.031 0.000 1.307 33 F CB -0.940 38.010 39.000 -0.083 0.000 1.019 33 F HN 0.133 nan 8.300 nan 0.000 0.489 34 L N -1.138 120.150 121.223 0.109 0.000 2.095 34 L HA -0.071 4.269 4.340 0.000 0.000 0.204 34 L C 2.378 179.178 176.870 -0.117 0.000 1.080 34 L CA 1.444 56.285 54.840 0.003 0.000 0.759 34 L CB -1.033 41.014 42.059 -0.019 0.000 0.914 34 L HN -0.068 nan 8.230 nan 0.000 0.439 35 S N -1.454 114.082 115.700 -0.273 0.000 2.425 35 S HA 0.124 4.594 4.470 0.000 0.000 0.225 35 S C 0.311 174.408 174.600 -0.839 0.000 1.024 35 S CA 0.487 58.300 58.200 -0.646 0.000 0.951 35 S CB -0.053 62.559 63.200 -0.980 0.000 0.796 35 S HN 0.216 nan 8.310 nan 0.000 0.498 36 F N 0.711 120.693 119.950 0.053 0.000 2.686 36 F HA 0.379 4.906 4.527 0.000 0.000 0.365 36 F C -2.293 173.570 175.800 0.104 0.000 1.196 36 F CA -2.160 55.878 58.000 0.063 0.000 1.198 36 F CB 1.326 40.353 39.000 0.045 0.000 1.454 36 F HN -0.057 nan 8.300 nan 0.000 0.539 37 P HA -0.234 nan 4.420 nan 0.000 0.216 37 P C 1.932 179.350 177.300 0.197 0.000 1.154 37 P CA 2.148 65.349 63.100 0.168 0.000 0.865 37 P CB -0.044 31.715 31.700 0.098 0.000 0.789 38 T N -3.523 111.149 114.554 0.196 0.000 2.849 38 T HA -0.196 4.154 4.350 0.000 0.000 0.270 38 T C 1.690 176.547 174.700 0.261 0.000 1.066 38 T CA 2.044 64.251 62.100 0.178 0.000 1.130 38 T CB -1.862 67.101 68.868 0.157 0.000 0.864 38 T HN 0.251 nan 8.240 nan 0.000 0.481 39 T N -0.042 114.722 114.554 0.350 0.000 2.915 39 T HA 0.030 4.380 4.350 0.000 0.000 0.269 39 T C 1.847 176.940 174.700 0.654 0.000 1.071 39 T CA 0.772 63.170 62.100 0.497 0.000 1.132 39 T CB -0.431 68.633 68.868 0.327 0.000 0.878 39 T HN 0.469 nan 8.240 nan 0.000 0.479 40 K N 1.349 122.038 120.400 0.481 0.000 2.152 40 K HA -0.097 4.223 4.320 0.000 0.000 0.206 40 K C 2.619 179.357 176.600 0.229 0.000 1.048 40 K CA 1.764 58.231 56.287 0.301 0.000 0.933 40 K CB -0.637 31.903 32.500 0.067 0.000 0.721 40 K HN 0.690 nan 8.250 nan 0.000 0.447 41 T N -1.654 112.977 114.554 0.129 0.000 3.025 41 T HA -0.148 4.202 4.350 0.000 0.000 0.270 41 T C 1.477 176.109 174.700 -0.114 0.000 1.126 41 T CA 0.863 62.941 62.100 -0.037 0.000 1.105 41 T CB -0.339 68.441 68.868 -0.147 0.000 0.884 41 T HN 0.174 nan 8.240 nan 0.000 0.522 42 Y N 0.344 120.695 120.300 0.085 0.000 2.544 42 Y HA 0.348 4.898 4.550 0.000 0.000 0.286 42 Y C 0.413 176.008 175.900 -0.509 0.000 1.141 42 Y CA -0.472 57.520 58.100 -0.180 0.000 1.299 42 Y CB 0.049 38.372 38.460 -0.228 0.000 1.030 42 Y HN 0.256 nan 8.280 nan 0.000 0.543 43 F N -0.890 119.033 119.950 -0.044 0.000 2.542 43 F HA 0.373 4.901 4.527 0.000 0.000 0.323 43 F C -2.030 173.677 175.800 -0.155 0.000 1.411 43 F CA -2.795 55.033 58.000 -0.287 0.000 1.124 43 F CB 0.498 39.094 39.000 -0.673 0.000 1.331 43 F HN -0.108 nan 8.300 nan 0.000 0.560 44 P HA -0.183 nan 4.420 nan 0.000 0.216 44 P C 1.675 179.072 177.300 0.163 0.000 1.153 44 P CA 1.586 64.755 63.100 0.116 0.000 0.848 44 P CB -0.077 31.692 31.700 0.115 0.000 0.787 45 H N -2.404 116.774 119.070 0.178 0.000 2.555 45 H HA 0.116 4.672 4.556 0.000 0.000 0.269 45 H C 0.369 175.802 175.328 0.176 0.000 0.988 45 H CA -0.097 56.039 56.048 0.147 0.000 1.178 45 H CB -1.090 28.735 29.762 0.106 0.000 1.373 45 H HN 0.144 nan 8.280 nan 0.000 0.588 46 F N 1.952 121.710 119.950 -0.319 0.000 2.375 46 F HA 0.148 4.675 4.527 0.000 0.000 0.333 46 F C 0.524 176.232 175.800 -0.152 0.000 1.104 46 F CA -0.966 56.896 58.000 -0.230 0.000 1.149 46 F CB 1.104 39.958 39.000 -0.242 0.000 1.190 46 F HN 0.041 nan 8.300 nan 0.000 0.533 47 D N 3.007 123.428 120.400 0.036 0.000 2.317 47 D HA 0.256 4.896 4.640 0.000 0.000 0.234 47 D C -0.029 176.264 176.300 -0.012 0.000 1.112 47 D CA -0.149 53.849 54.000 -0.004 0.000 0.840 47 D CB 0.745 41.534 40.800 -0.017 0.000 1.078 47 D HN 0.432 nan 8.370 nan 0.000 0.486 48 L N 2.820 123.990 121.223 -0.088 0.000 2.741 48 L HA 0.177 4.517 4.340 0.000 0.000 0.237 48 L C 0.826 177.667 176.870 -0.049 0.000 1.178 48 L CA -0.412 54.334 54.840 -0.157 0.000 0.973 48 L CB -0.474 41.324 42.059 -0.435 0.000 1.255 48 L HN 0.354 nan 8.230 nan 0.000 0.498 49 S N -1.895 113.797 115.700 -0.014 0.000 2.589 49 S HA 0.043 4.513 4.470 0.000 0.000 0.265 49 S C 0.058 174.692 174.600 0.058 0.000 1.342 49 S CA -0.483 57.734 58.200 0.028 0.000 1.005 49 S CB 0.584 63.797 63.200 0.023 0.000 0.909 49 S HN 0.314 nan 8.310 nan 0.000 0.555 50 H N 0.471 119.549 119.070 0.015 0.000 2.964 50 H HA 0.394 4.950 4.556 0.000 0.000 0.328 50 H C 1.561 176.904 175.328 0.026 0.000 1.030 50 H CA 1.479 57.541 56.048 0.024 0.000 1.445 50 H CB -0.199 29.573 29.762 0.016 0.000 1.449 50 H HN 1.193 nan 8.280 nan 0.000 0.581 51 G N 3.186 111.643 108.800 -0.572 0.000 2.143 51 G HA2 -0.309 3.651 3.960 0.000 0.000 0.249 51 G HA3 -0.309 3.651 3.960 0.000 0.000 0.249 51 G C 0.420 175.241 174.900 -0.131 0.000 0.981 51 G CA 0.403 45.295 45.100 -0.347 0.000 0.665 51 G HN 0.885 nan 8.290 nan 0.000 0.528 52 S N 0.228 115.881 115.700 -0.079 0.000 2.525 52 S HA 0.544 5.014 4.470 0.000 0.000 0.285 52 S C 1.859 176.456 174.600 -0.005 0.000 1.283 52 S CA 0.730 58.917 58.200 -0.022 0.000 1.072 52 S CB 0.913 64.119 63.200 0.010 0.000 0.867 52 S HN 1.630 nan 8.310 nan 0.000 0.492 53 A N 4.624 127.439 122.820 -0.008 0.000 1.969 53 A HA -0.086 4.235 4.320 0.000 0.000 0.218 53 A C 2.081 179.681 177.584 0.027 0.000 1.169 53 A CA 1.509 53.548 52.037 0.004 0.000 0.635 53 A CB -0.540 18.456 19.000 -0.008 0.000 0.810 53 A HN 0.919 nan 8.150 nan 0.000 0.445 54 Q N -0.710 119.096 119.800 0.010 0.000 2.083 54 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 54 Q C 2.019 178.152 176.000 0.221 0.000 0.969 54 Q CA 1.556 57.362 55.803 0.004 0.000 0.838 54 Q CB -0.243 28.361 28.738 -0.222 0.000 0.900 54 Q HN 0.455 nan 8.270 nan 0.000 0.436 55 V N 1.156 121.205 119.914 0.225 0.000 2.515 55 V HA -0.248 3.872 4.120 0.000 0.000 0.250 55 V C 2.183 178.403 176.094 0.210 0.000 1.058 55 V CA 1.736 64.196 62.300 0.268 0.000 1.064 55 V CB -0.454 31.479 31.823 0.184 0.000 0.675 55 V HN 0.321 nan 8.190 nan 0.000 0.461 56 K N 0.631 121.110 120.400 0.132 0.000 2.001 56 K HA -0.132 4.188 4.320 0.000 0.000 0.208 56 K C 2.192 178.865 176.600 0.122 0.000 1.048 56 K CA 1.758 58.102 56.287 0.095 0.000 0.932 56 K CB -0.676 31.852 32.500 0.046 0.000 0.715 56 K HN 0.436 nan 8.250 nan 0.000 0.437 57 G N -0.444 108.437 108.800 0.136 0.000 2.432 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 57 G C 1.290 176.313 174.900 0.205 0.000 1.135 57 G CA 1.243 46.428 45.100 0.141 0.000 0.767 57 G HN 0.453 nan 8.290 nan 0.000 0.550 58 H N 0.251 119.442 119.070 0.202 0.000 2.436 58 H HA 0.099 4.655 4.556 0.000 0.000 0.294 58 H C 2.695 178.127 175.328 0.174 0.000 1.048 58 H CA 1.366 57.566 56.048 0.252 0.000 1.353 58 H CB -0.229 29.779 29.762 0.410 0.000 1.414 58 H HN 0.248 nan 8.280 nan 0.000 0.536 59 G N -0.020 108.896 108.800 0.193 0.000 2.443 59 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 59 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 59 G C 1.703 176.641 174.900 0.063 0.000 1.131 59 G CA 0.897 46.063 45.100 0.110 0.000 0.775 59 G HN 0.275 nan 8.290 nan 0.000 0.547 60 K N 0.999 121.435 120.400 0.059 0.000 2.103 60 K HA 0.092 4.412 4.320 0.000 0.000 0.204 60 K C 2.290 178.903 176.600 0.021 0.000 1.052 60 K CA 1.105 57.415 56.287 0.040 0.000 0.945 60 K CB -0.279 32.246 32.500 0.042 0.000 0.722 60 K HN 0.222 nan 8.250 nan 0.000 0.443 61 K N -0.170 120.219 120.400 -0.019 0.000 2.057 61 K HA -0.062 4.258 4.320 0.000 0.000 0.207 61 K C 1.926 178.500 176.600 -0.044 0.000 1.049 61 K CA 1.374 57.628 56.287 -0.056 0.000 0.931 61 K CB -0.109 32.290 32.500 -0.168 0.000 0.714 61 K HN -0.054 nan 8.250 nan 0.000 0.440 62 V N 1.348 121.226 119.914 -0.059 0.000 2.295 62 V HA -0.255 3.865 4.120 0.000 0.000 0.246 62 V C 2.352 178.484 176.094 0.063 0.000 1.049 62 V CA 2.044 64.352 62.300 0.012 0.000 1.024 62 V CB -0.716 31.128 31.823 0.035 0.000 0.648 62 V HN 0.354 nan 8.190 nan 0.000 0.447 63 A N -0.035 122.828 122.820 0.071 0.000 1.940 63 A HA -0.280 4.040 4.320 0.000 0.000 0.219 63 A C 1.947 179.600 177.584 0.114 0.000 1.176 63 A CA 2.208 54.307 52.037 0.103 0.000 0.631 63 A CB -0.623 18.427 19.000 0.082 0.000 0.814 63 A HN 0.559 nan 8.150 nan 0.000 0.446 64 D N -0.346 120.105 120.400 0.085 0.000 2.224 64 D HA 0.080 4.720 4.640 0.000 0.000 0.205 64 D C 2.085 178.442 176.300 0.095 0.000 0.965 64 D CA 1.208 55.262 54.000 0.090 0.000 0.852 64 D CB -0.259 40.581 40.800 0.066 0.000 0.947 64 D HN 0.448 nan 8.370 nan 0.000 0.494 65 A N 0.255 123.127 122.820 0.087 0.000 1.970 65 A HA -0.002 4.318 4.320 0.000 0.000 0.216 65 A C 2.251 179.906 177.584 0.119 0.000 1.170 65 A CA 0.500 52.590 52.037 0.087 0.000 0.645 65 A CB -0.447 18.597 19.000 0.073 0.000 0.816 65 A HN 0.170 nan 8.150 nan 0.000 0.447 66 L N -0.847 120.470 121.223 0.157 0.000 2.109 66 L HA -0.101 4.239 4.340 0.000 0.000 0.207 66 L C 2.672 179.714 176.870 0.286 0.000 1.086 66 L CA 1.573 56.571 54.840 0.264 0.000 0.760 66 L CB -0.674 41.568 42.059 0.304 0.000 0.910 66 L HN 0.303 nan 8.230 nan 0.000 0.437 67 T N -0.753 113.917 114.554 0.194 0.000 2.821 67 T HA -0.170 4.180 4.350 0.000 0.000 0.267 67 T C 1.676 176.411 174.700 0.058 0.000 1.046 67 T CA 1.627 63.795 62.100 0.113 0.000 1.139 67 T CB -0.305 68.669 68.868 0.176 0.000 0.871 67 T HN 0.266 nan 8.240 nan 0.000 0.454 68 N N 1.399 120.167 118.700 0.113 0.000 2.244 68 N HA -0.000 4.740 4.740 0.000 0.000 0.183 68 N C 1.842 177.463 175.510 0.186 0.000 1.016 68 N CA 1.256 54.393 53.050 0.145 0.000 0.866 68 N CB -0.352 38.203 38.487 0.114 0.000 0.980 68 N HN 0.352 nan 8.380 nan 0.000 0.430 69 A N -0.112 122.818 122.820 0.183 0.000 1.873 69 A HA -0.041 4.279 4.320 0.000 0.000 0.215 69 A C 2.310 180.044 177.584 0.249 0.000 1.186 69 A CA 1.678 53.850 52.037 0.224 0.000 0.616 69 A CB -0.801 18.352 19.000 0.256 0.000 0.823 69 A HN 0.162 nan 8.150 nan 0.000 0.442 70 V N -0.132 119.887 119.914 0.176 0.000 2.358 70 V HA -0.163 3.957 4.120 0.000 0.000 0.246 70 V C 2.913 178.904 176.094 -0.172 0.000 1.047 70 V CA 1.631 63.882 62.300 -0.082 0.000 1.035 70 V CB -1.387 30.216 31.823 -0.367 0.000 0.658 70 V HN 0.561 nan 8.190 nan 0.000 0.452 71 A N -0.786 121.914 122.820 -0.199 0.000 2.125 71 A HA -0.180 4.140 4.320 0.000 0.000 0.219 71 A C 1.428 178.716 177.584 -0.493 0.000 1.156 71 A CA 1.621 53.452 52.037 -0.343 0.000 0.671 71 A CB -0.606 18.230 19.000 -0.274 0.000 0.794 71 A HN 0.778 nan 8.150 nan 0.000 0.459 72 H N -2.759 116.278 119.070 -0.055 0.000 2.767 72 H HA 0.249 4.805 4.556 0.000 0.000 0.235 72 H C 1.036 176.364 175.328 0.000 0.000 1.256 72 H CA 0.084 56.116 56.048 -0.027 0.000 0.957 72 H CB 0.469 30.222 29.762 -0.014 0.000 2.117 72 H HN 0.081 nan 8.280 nan 0.000 0.602 73 V N 0.308 120.256 119.914 0.056 0.000 2.370 73 V HA -0.295 3.825 4.120 0.000 0.000 0.252 73 V C 1.388 177.524 176.094 0.070 0.000 1.068 73 V CA 2.373 64.725 62.300 0.086 0.000 1.061 73 V CB 0.041 31.888 31.823 0.039 0.000 0.656 73 V HN 0.556 nan 8.190 nan 0.000 0.455 74 D N -0.550 119.875 120.400 0.041 0.000 2.348 74 D HA -0.017 4.623 4.640 0.000 0.000 0.216 74 D C 0.727 177.049 176.300 0.037 0.000 0.970 74 D CA 1.144 55.163 54.000 0.032 0.000 0.889 74 D CB 0.009 40.818 40.800 0.015 0.000 0.912 74 D HN 0.599 nan 8.370 nan 0.000 0.524 75 D N -0.631 119.803 120.400 0.056 0.000 3.060 75 D HA 0.130 4.770 4.640 0.000 0.000 0.326 75 D C 1.163 177.484 176.300 0.035 0.000 1.253 75 D CA -0.118 53.905 54.000 0.039 0.000 0.737 75 D CB -0.048 40.775 40.800 0.038 0.000 1.260 75 D HN -0.153 nan 8.370 nan 0.000 0.542 76 M N -0.014 119.605 119.600 0.032 0.000 2.159 76 M HA 0.007 4.487 4.480 0.000 0.000 0.263 76 M C -0.848 175.437 176.300 -0.025 0.000 1.063 76 M CA 1.405 56.714 55.300 0.014 0.000 1.110 76 M CB -1.053 31.549 32.600 0.004 0.000 1.374 76 M HN 0.127 nan 8.290 nan 0.000 0.411 77 P HA -0.196 nan 4.420 nan 0.000 0.215 77 P C 0.971 178.245 177.300 -0.043 0.000 1.163 77 P CA 1.567 64.638 63.100 -0.047 0.000 0.894 77 P CB -0.182 31.494 31.700 -0.039 0.000 0.791 78 N N -0.733 117.945 118.700 -0.036 0.000 2.142 78 N HA -0.128 4.612 4.740 0.000 0.000 0.186 78 N C 1.570 177.043 175.510 -0.062 0.000 1.023 78 N CA 1.622 54.646 53.050 -0.043 0.000 0.852 78 N CB -0.871 37.593 38.487 -0.040 0.000 0.998 78 N HN -0.029 nan 8.380 nan 0.000 0.424 79 A N 0.186 122.962 122.820 -0.074 0.000 1.930 79 A HA 0.064 4.384 4.320 0.000 0.000 0.217 79 A C 1.869 179.418 177.584 -0.058 0.000 1.175 79 A CA 0.816 52.791 52.037 -0.104 0.000 0.627 79 A CB -0.484 18.448 19.000 -0.113 0.000 0.815 79 A HN 0.355 nan 8.150 nan 0.000 0.443 80 L N -0.314 120.883 121.223 -0.043 0.000 2.653 80 L HA 0.084 4.424 4.340 0.000 0.000 0.232 80 L C 2.208 179.056 176.870 -0.037 0.000 1.169 80 L CA 0.247 55.065 54.840 -0.037 0.000 0.951 80 L CB -0.179 41.845 42.059 -0.059 0.000 1.181 80 L HN 0.420 nan 8.230 nan 0.000 0.460 81 S N 1.311 116.990 115.700 -0.034 0.000 2.365 81 S HA -0.293 4.178 4.470 0.000 0.000 0.221 81 S C 2.231 176.831 174.600 -0.001 0.000 1.037 81 S CA 1.974 60.160 58.200 -0.024 0.000 1.060 81 S CB 0.017 63.205 63.200 -0.020 0.000 0.974 81 S HN 0.547 nan 8.310 nan 0.000 0.427 82 A N 0.877 123.704 122.820 0.012 0.000 1.978 82 A HA -0.010 4.310 4.320 0.000 0.000 0.220 82 A C 2.224 179.842 177.584 0.057 0.000 1.170 82 A CA 1.455 53.512 52.037 0.034 0.000 0.636 82 A CB -0.688 18.330 19.000 0.030 0.000 0.810 82 A HN 0.597 nan 8.150 nan 0.000 0.448 83 L N -0.777 120.485 121.223 0.065 0.000 2.179 83 L HA -0.094 4.246 4.340 0.000 0.000 0.208 83 L C 2.715 179.680 176.870 0.159 0.000 1.096 83 L CA 1.148 56.078 54.840 0.150 0.000 0.779 83 L CB -0.254 41.891 42.059 0.144 0.000 0.922 83 L HN 0.348 nan 8.230 nan 0.000 0.443 84 S N -0.338 115.362 115.700 0.000 0.000 2.368 84 S HA -0.162 4.308 4.470 0.000 0.000 0.224 84 S C 1.447 175.952 174.600 -0.159 0.000 1.029 84 S CA 1.142 59.267 58.200 -0.125 0.000 0.988 84 S CB -0.197 62.897 63.200 -0.177 0.000 0.838 84 S HN 0.421 nan 8.310 nan 0.000 0.462 85 D N 1.649 122.017 120.400 -0.053 0.000 2.104 85 D HA -0.073 4.567 4.640 0.000 0.000 0.194 85 D C 1.926 178.271 176.300 0.074 0.000 0.994 85 D CA 0.610 54.659 54.000 0.081 0.000 0.830 85 D CB -0.525 40.411 40.800 0.225 0.000 0.959 85 D HN 0.201 nan 8.370 nan 0.000 0.452 86 L N 0.370 121.632 121.223 0.065 0.000 1.970 86 L HA -0.249 4.092 4.340 0.000 0.000 0.212 86 L C 2.234 179.083 176.870 -0.034 0.000 1.071 86 L CA 1.875 56.727 54.840 0.020 0.000 0.751 86 L CB -0.388 41.663 42.059 -0.012 0.000 0.889 86 L HN 0.135 nan 8.230 nan 0.000 0.432 87 H N -0.699 118.377 119.070 0.010 0.000 2.389 87 H HA -0.041 4.516 4.556 0.000 0.000 0.299 87 H C 2.066 177.406 175.328 0.020 0.000 1.081 87 H CA 1.519 57.600 56.048 0.055 0.000 1.345 87 H CB -0.053 29.812 29.762 0.173 0.000 1.393 87 H HN 0.497 nan 8.280 nan 0.000 0.520 88 A N 0.373 123.148 122.820 -0.075 0.000 1.850 88 A HA -0.087 4.233 4.320 0.000 0.000 0.212 88 A C 1.812 179.394 177.584 -0.003 0.000 1.208 88 A CA 0.965 52.868 52.037 -0.223 0.000 0.609 88 A CB -0.394 18.116 19.000 -0.816 0.000 0.860 88 A HN 0.373 nan 8.150 nan 0.000 0.448 89 H N -0.070 119.034 119.070 0.057 0.000 2.256 89 H HA -0.091 4.465 4.556 0.000 0.000 0.299 89 H C 2.048 177.421 175.328 0.075 0.000 1.071 89 H CA 1.883 57.974 56.048 0.071 0.000 1.280 89 H CB -0.449 29.333 29.762 0.034 0.000 1.370 89 H HN 0.532 nan 8.280 nan 0.000 0.490 90 K N 0.611 121.121 120.400 0.184 0.000 2.005 90 K HA -0.002 4.318 4.320 0.000 0.000 0.206 90 K C 2.385 179.041 176.600 0.094 0.000 1.044 90 K CA 0.545 56.898 56.287 0.110 0.000 0.942 90 K CB -0.006 32.534 32.500 0.067 0.000 0.727 90 K HN 0.059 nan 8.250 nan 0.000 0.439 91 L N 0.518 121.787 121.223 0.076 0.000 2.217 91 L HA 0.018 4.358 4.340 0.000 0.000 0.211 91 L C 0.518 177.511 176.870 0.204 0.000 1.107 91 L CA 0.671 55.568 54.840 0.095 0.000 0.783 91 L CB -0.228 41.830 42.059 -0.001 0.000 0.919 91 L HN 0.268 nan 8.230 nan 0.000 0.442 92 R N -1.018 119.621 120.500 0.231 0.000 3.531 92 R HA -0.125 4.216 4.340 0.000 0.000 0.280 92 R C -0.538 175.991 176.300 0.382 0.000 1.130 92 R CA -0.094 56.184 56.100 0.297 0.000 0.757 92 R CB -2.452 27.980 30.300 0.220 0.000 1.218 92 R HN 0.064 nan 8.270 nan 0.000 0.454 93 V N 1.349 121.463 119.914 0.333 0.000 2.446 93 V HA 0.299 4.419 4.120 0.000 0.000 0.276 93 V C 1.383 177.681 176.094 0.340 0.000 1.030 93 V CA 0.359 62.731 62.300 0.120 0.000 1.033 93 V CB 1.059 32.853 31.823 -0.048 0.000 0.993 93 V HN 0.427 nan 8.190 nan 0.000 0.477 94 A N 8.998 131.961 122.820 0.238 0.000 2.483 94 A HA 0.358 4.678 4.320 0.000 0.000 0.238 94 A C -0.443 177.316 177.584 0.292 0.000 1.070 94 A CA -0.829 51.327 52.037 0.198 0.000 0.770 94 A CB -0.089 18.999 19.000 0.146 0.000 1.008 94 A HN 0.710 nan 8.150 nan 0.000 0.497 95 P HA -0.172 nan 4.420 nan 0.000 0.216 95 P C 1.561 179.019 177.300 0.263 0.000 1.150 95 P CA 1.581 64.894 63.100 0.354 0.000 0.843 95 P CB -0.095 31.719 31.700 0.191 0.000 0.787 96 V N 0.881 120.864 119.914 0.114 0.000 2.469 96 V HA -0.215 3.905 4.120 0.000 0.000 0.251 96 V C 2.062 178.133 176.094 -0.038 0.000 1.064 96 V CA 2.017 64.332 62.300 0.026 0.000 1.066 96 V CB -1.254 30.564 31.823 -0.009 0.000 0.667 96 V HN 0.056 nan 8.190 nan 0.000 0.461 97 N N -0.253 118.402 118.700 -0.074 0.000 2.309 97 N HA -0.121 4.619 4.740 0.000 0.000 0.182 97 N C 1.618 176.921 175.510 -0.345 0.000 1.018 97 N CA 1.698 54.600 53.050 -0.248 0.000 0.876 97 N CB -0.376 37.887 38.487 -0.374 0.000 0.972 97 N HN 0.577 nan 8.380 nan 0.000 0.434 98 F N 1.800 121.694 119.950 -0.093 0.000 2.234 98 F HA 0.006 4.533 4.527 0.000 0.000 0.299 98 F C 2.292 178.040 175.800 -0.088 0.000 1.087 98 F CA 0.857 58.798 58.000 -0.098 0.000 1.340 98 F CB -0.043 38.895 39.000 -0.102 0.000 1.031 98 F HN -0.068 nan 8.300 nan 0.000 0.500 99 K N 0.276 120.704 120.400 0.047 0.000 2.057 99 K HA -0.095 4.225 4.320 0.000 0.000 0.206 99 K C 2.019 178.569 176.600 -0.084 0.000 1.050 99 K CA 1.171 57.450 56.287 -0.013 0.000 0.935 99 K CB -0.425 32.048 32.500 -0.045 0.000 0.715 99 K HN 0.290 nan 8.250 nan 0.000 0.439 100 L N 0.650 121.742 121.223 -0.218 0.000 2.017 100 L HA -0.195 4.146 4.340 0.000 0.000 0.208 100 L C 2.468 179.285 176.870 -0.087 0.000 1.073 100 L CA 0.676 55.281 54.840 -0.391 0.000 0.745 100 L CB -0.501 41.193 42.059 -0.610 0.000 0.894 100 L HN 0.151 nan 8.230 nan 0.000 0.432 101 L N -0.598 120.569 121.223 -0.093 0.000 2.093 101 L HA -0.120 4.221 4.340 0.000 0.000 0.208 101 L C 2.580 179.459 176.870 0.015 0.000 1.085 101 L CA 1.629 56.437 54.840 -0.053 0.000 0.755 101 L CB -0.498 41.484 42.059 -0.129 0.000 0.904 101 L HN 0.070 nan 8.230 nan 0.000 0.435 102 S N -1.200 114.525 115.700 0.041 0.000 2.370 102 S HA -0.277 4.193 4.470 0.000 0.000 0.226 102 S C 1.946 176.621 174.600 0.126 0.000 1.033 102 S CA 1.464 59.712 58.200 0.081 0.000 1.011 102 S CB -0.627 62.624 63.200 0.085 0.000 0.852 102 S HN 0.752 nan 8.310 nan 0.000 0.457 103 H N 0.658 119.755 119.070 0.044 0.000 2.352 103 H HA -0.079 4.477 4.556 0.000 0.000 0.299 103 H C 2.096 177.465 175.328 0.068 0.000 1.097 103 H CA 1.735 57.829 56.048 0.076 0.000 1.311 103 H CB -0.788 29.025 29.762 0.084 0.000 1.377 103 H HN 0.377 nan 8.280 nan 0.000 0.504 104 C N -0.056 119.235 119.300 -0.014 0.000 2.435 104 C HA -0.010 4.450 4.460 0.000 0.000 0.279 104 C C 2.982 177.906 174.990 -0.109 0.000 1.321 104 C CA 0.657 59.609 59.018 -0.110 0.000 1.752 104 C CB -1.087 26.646 27.740 -0.012 0.000 1.959 104 C HN 0.552 nan 8.230 nan 0.000 0.500 105 L N 0.129 121.331 121.223 -0.034 0.000 2.093 105 L HA -0.141 4.199 4.340 0.000 0.000 0.208 105 L C 2.498 179.351 176.870 -0.028 0.000 1.085 105 L CA 1.349 56.190 54.840 0.002 0.000 0.755 105 L CB -0.447 41.651 42.059 0.064 0.000 0.904 105 L HN 0.387 nan 8.230 nan 0.000 0.435 106 L N -1.372 119.830 121.223 -0.034 0.000 2.072 106 L HA -0.154 4.187 4.340 0.000 0.000 0.205 106 L C 2.475 179.149 176.870 -0.327 0.000 1.079 106 L CA 0.625 55.427 54.840 -0.064 0.000 0.752 106 L CB -0.419 41.689 42.059 0.082 0.000 0.906 106 L HN 0.042 nan 8.230 nan 0.000 0.436 107 V N -0.465 119.239 119.914 -0.351 0.000 2.407 107 V HA -0.268 3.852 4.120 0.000 0.000 0.248 107 V C 2.540 178.399 176.094 -0.392 0.000 1.055 107 V CA 2.247 64.297 62.300 -0.417 0.000 1.049 107 V CB -0.711 30.861 31.823 -0.418 0.000 0.662 107 V HN 0.479 nan 8.190 nan 0.000 0.455 108 T N 0.389 114.769 114.554 -0.290 0.000 2.788 108 T HA -0.109 4.241 4.350 0.000 0.000 0.268 108 T C 1.827 176.340 174.700 -0.310 0.000 1.044 108 T CA 1.442 63.392 62.100 -0.250 0.000 1.139 108 T CB -0.222 68.576 68.868 -0.118 0.000 0.867 108 T HN 0.324 nan 8.240 nan 0.000 0.454 109 L N 0.549 121.587 121.223 -0.309 0.000 2.095 109 L HA 0.076 4.416 4.340 0.000 0.000 0.204 109 L C 3.061 179.644 176.870 -0.478 0.000 1.080 109 L CA 0.902 55.573 54.840 -0.281 0.000 0.759 109 L CB -0.656 41.334 42.059 -0.115 0.000 0.914 109 L HN 0.205 nan 8.230 nan 0.000 0.439 110 A N 0.335 122.597 122.820 -0.929 0.000 1.940 110 A HA -0.189 4.131 4.320 0.000 0.000 0.219 110 A C 2.409 179.687 177.584 -0.510 0.000 1.176 110 A CA 1.843 53.223 52.037 -1.094 0.000 0.631 110 A CB -0.628 17.572 19.000 -1.334 0.000 0.814 110 A HN 0.401 nan 8.150 nan 0.000 0.446 111 A N -2.485 120.039 122.820 -0.493 0.000 2.167 111 A HA 0.002 4.322 4.320 0.000 0.000 0.214 111 A C 1.745 178.986 177.584 -0.571 0.000 1.151 111 A CA 1.139 52.887 52.037 -0.482 0.000 0.735 111 A CB -0.455 18.227 19.000 -0.530 0.000 0.802 111 A HN 0.637 nan 8.150 nan 0.000 0.467 112 H N -1.732 117.125 119.070 -0.356 0.000 3.046 112 H HA 0.380 4.936 4.556 0.000 0.000 0.262 112 H C -0.499 174.741 175.328 -0.146 0.000 1.044 112 H CA 0.261 56.116 56.048 -0.322 0.000 1.209 112 H CB 0.635 29.983 29.762 -0.690 0.000 1.507 112 H HN 0.292 nan 8.280 nan 0.000 0.507 113 L N 2.881 124.094 121.223 -0.018 0.000 2.475 113 L HA 0.211 4.551 4.340 0.000 0.000 0.253 113 L C -1.795 175.113 176.870 0.062 0.000 1.483 113 L CA -1.174 53.697 54.840 0.052 0.000 0.869 113 L CB 2.236 44.356 42.059 0.102 0.000 1.086 113 L HN -0.109 nan 8.230 nan 0.000 0.514 114 P HA -0.191 nan 4.420 nan 0.000 0.218 114 P C 1.308 178.661 177.300 0.090 0.000 1.149 114 P CA 1.414 64.547 63.100 0.057 0.000 0.817 114 P CB 0.637 32.348 31.700 0.018 0.000 0.785 115 A N 1.346 124.210 122.820 0.075 0.000 1.872 115 A HA -0.134 4.186 4.320 0.000 0.000 0.214 115 A C 2.128 179.764 177.584 0.086 0.000 1.187 115 A CA 1.363 53.442 52.037 0.069 0.000 0.614 115 A CB -0.885 18.146 19.000 0.052 0.000 0.826 115 A HN 0.170 nan 8.150 nan 0.000 0.442 116 E N -0.867 119.398 120.200 0.109 0.000 2.358 116 E HA -0.054 4.296 4.350 0.000 0.000 0.195 116 E C 0.193 176.894 176.600 0.167 0.000 1.010 116 E CA 0.143 56.615 56.400 0.120 0.000 0.856 116 E CB -0.395 29.378 29.700 0.123 0.000 0.795 116 E HN 0.519 nan 8.360 nan 0.000 0.504 117 F N 4.099 124.065 119.950 0.026 0.000 2.666 117 F HA 0.072 4.599 4.527 0.000 0.000 0.362 117 F C 0.550 176.377 175.800 0.045 0.000 1.190 117 F CA -0.514 57.502 58.000 0.025 0.000 1.328 117 F CB -0.515 38.473 39.000 -0.019 0.000 1.682 117 F HN -0.206 nan 8.300 nan 0.000 0.623 118 T N -0.082 114.417 114.554 -0.091 0.000 2.754 118 T HA 0.262 4.612 4.350 0.000 0.000 0.286 118 T C -1.557 173.024 174.700 -0.199 0.000 0.997 118 T CA -1.510 60.534 62.100 -0.093 0.000 0.982 118 T CB 1.068 69.913 68.868 -0.038 0.000 1.027 118 T HN 0.045 nan 8.240 nan 0.000 0.529 119 P HA -0.016 nan 4.420 nan 0.000 0.215 119 P C 1.704 178.925 177.300 -0.132 0.000 1.153 119 P CA 1.572 64.603 63.100 -0.115 0.000 0.853 119 P CB -0.361 31.300 31.700 -0.065 0.000 0.788 120 A N -0.654 122.111 122.820 -0.091 0.000 1.858 120 A HA -0.165 4.156 4.320 0.000 0.000 0.216 120 A C 2.355 179.901 177.584 -0.064 0.000 1.190 120 A CA 1.896 53.892 52.037 -0.068 0.000 0.617 120 A CB -1.703 17.273 19.000 -0.039 0.000 0.827 120 A HN 0.019 nan 8.150 nan 0.000 0.443 121 V N -0.202 119.669 119.914 -0.072 0.000 2.407 121 V HA -0.299 3.821 4.120 0.000 0.000 0.248 121 V C 2.426 178.488 176.094 -0.053 0.000 1.055 121 V CA 2.292 64.567 62.300 -0.043 0.000 1.049 121 V CB -1.065 30.745 31.823 -0.022 0.000 0.662 121 V HN 0.860 nan 8.190 nan 0.000 0.455 122 H N 0.264 119.093 119.070 -0.403 0.000 2.319 122 H HA -0.194 4.362 4.556 0.000 0.000 0.299 122 H C 2.273 177.529 175.328 -0.120 0.000 1.092 122 H CA 1.504 57.261 56.048 -0.485 0.000 1.302 122 H CB 0.078 29.337 29.762 -0.839 0.000 1.373 122 H HN 0.411 nan 8.280 nan 0.000 0.497 123 A N 0.347 123.098 122.820 -0.114 0.000 1.883 123 A HA -0.191 4.129 4.320 0.000 0.000 0.217 123 A C 2.625 180.218 177.584 0.015 0.000 1.186 123 A CA 1.892 53.865 52.037 -0.106 0.000 0.624 123 A CB -0.874 18.052 19.000 -0.122 0.000 0.822 123 A HN 0.522 nan 8.150 nan 0.000 0.444 124 S N -0.080 115.640 115.700 0.033 0.000 2.348 124 S HA -0.120 4.350 4.470 0.000 0.000 0.221 124 S C 1.856 176.544 174.600 0.148 0.000 1.033 124 S CA 1.539 59.782 58.200 0.071 0.000 1.010 124 S CB -0.537 62.692 63.200 0.049 0.000 0.891 124 S HN 0.501 nan 8.310 nan 0.000 0.442 125 L N 1.700 123.031 121.223 0.181 0.000 2.042 125 L HA -0.192 4.148 4.340 0.000 0.000 0.210 125 L C 2.562 179.611 176.870 0.297 0.000 1.076 125 L CA 1.583 56.590 54.840 0.279 0.000 0.749 125 L CB -0.678 41.562 42.059 0.302 0.000 0.893 125 L HN 0.415 nan 8.230 nan 0.000 0.432 126 D N 0.546 121.094 120.400 0.248 0.000 2.123 126 D HA -0.217 4.423 4.640 0.000 0.000 0.196 126 D C 1.985 178.366 176.300 0.135 0.000 0.992 126 D CA 1.367 55.488 54.000 0.201 0.000 0.833 126 D CB 0.173 41.077 40.800 0.174 0.000 0.954 126 D HN 0.333 nan 8.370 nan 0.000 0.455 127 K N -0.583 119.892 120.400 0.125 0.000 2.097 127 K HA -0.120 4.200 4.320 0.000 0.000 0.205 127 K C 2.124 178.795 176.600 0.118 0.000 1.050 127 K CA 0.656 56.999 56.287 0.093 0.000 0.938 127 K CB -0.278 32.271 32.500 0.081 0.000 0.718 127 K HN 0.155 nan 8.250 nan 0.000 0.442 128 F N 1.951 121.928 119.950 0.045 0.000 2.102 128 F HA -0.137 4.390 4.527 0.000 0.000 0.298 128 F C 1.698 177.523 175.800 0.042 0.000 1.105 128 F CA 1.315 59.340 58.000 0.041 0.000 1.239 128 F CB -0.322 38.712 39.000 0.057 0.000 0.991 128 F HN -0.136 nan 8.300 nan 0.000 0.474 129 L N -0.073 121.089 121.223 -0.101 0.000 2.093 129 L HA -0.152 4.188 4.340 0.000 0.000 0.208 129 L C 2.788 179.567 176.870 -0.153 0.000 1.085 129 L CA 1.072 55.799 54.840 -0.189 0.000 0.755 129 L CB -1.224 40.854 42.059 0.031 0.000 0.904 129 L HN 0.260 nan 8.230 nan 0.000 0.435 130 A N -0.605 122.175 122.820 -0.066 0.000 1.902 130 A HA -0.191 4.129 4.320 0.000 0.000 0.217 130 A C 2.522 180.040 177.584 -0.110 0.000 1.181 130 A CA 2.088 54.091 52.037 -0.056 0.000 0.623 130 A CB -0.591 18.401 19.000 -0.013 0.000 0.818 130 A HN 0.352 nan 8.150 nan 0.000 0.443 131 S N -0.509 115.113 115.700 -0.129 0.000 2.368 131 S HA -0.120 4.350 4.470 0.000 0.000 0.225 131 S C 1.901 176.372 174.600 -0.215 0.000 1.030 131 S CA 1.420 59.537 58.200 -0.139 0.000 0.999 131 S CB -0.411 62.738 63.200 -0.086 0.000 0.844 131 S HN 0.347 nan 8.310 nan 0.000 0.459 132 V N 1.633 121.339 119.914 -0.346 0.000 2.358 132 V HA -0.141 3.979 4.120 0.000 0.000 0.246 132 V C 2.378 178.302 176.094 -0.283 0.000 1.047 132 V CA 1.846 63.940 62.300 -0.344 0.000 1.035 132 V CB -0.911 30.628 31.823 -0.473 0.000 0.658 132 V HN 0.422 nan 8.190 nan 0.000 0.452 133 S N -0.313 115.239 115.700 -0.246 0.000 2.382 133 S HA -0.211 4.259 4.470 0.000 0.000 0.228 133 S C 2.075 176.451 174.600 -0.374 0.000 1.027 133 S CA 1.918 59.943 58.200 -0.291 0.000 0.991 133 S CB -0.458 62.682 63.200 -0.101 0.000 0.823 133 S HN 0.667 nan 8.310 nan 0.000 0.469 134 T N 2.154 116.562 114.554 -0.243 0.000 2.746 134 T HA -0.062 4.288 4.350 0.000 0.000 0.267 134 T C 1.930 176.483 174.700 -0.245 0.000 1.039 134 T CA 1.238 63.214 62.100 -0.207 0.000 1.142 134 T CB -0.370 68.419 68.868 -0.132 0.000 0.866 134 T HN 0.212 nan 8.240 nan 0.000 0.444 135 V N 1.512 121.280 119.914 -0.242 0.000 2.307 135 V HA -0.055 4.065 4.120 0.000 0.000 0.245 135 V C 2.377 178.281 176.094 -0.318 0.000 1.045 135 V CA 1.304 63.467 62.300 -0.228 0.000 1.024 135 V CB -0.661 31.055 31.823 -0.177 0.000 0.651 135 V HN 0.459 nan 8.190 nan 0.000 0.449 136 L N 0.919 121.881 121.223 -0.434 0.000 2.549 136 L HA -0.082 4.258 4.340 0.000 0.000 0.230 136 L C 1.825 178.244 176.870 -0.753 0.000 1.162 136 L CA 1.660 56.150 54.840 -0.584 0.000 0.834 136 L CB -0.712 40.871 42.059 -0.794 0.000 0.947 136 L HN 0.623 nan 8.230 nan 0.000 0.452 137 T N -5.838 108.312 114.554 -0.675 0.000 3.288 137 T HA 0.097 4.447 4.350 0.000 0.000 0.293 137 T C 1.268 175.682 174.700 -0.477 0.000 1.008 137 T CA 0.229 61.914 62.100 -0.690 0.000 0.929 137 T CB 0.310 68.937 68.868 -0.401 0.000 1.152 137 T HN 0.214 nan 8.240 nan 0.000 0.517 138 S N 0.785 116.253 115.700 -0.386 0.000 2.503 138 S HA 0.193 4.663 4.470 0.000 0.000 0.217 138 S C 1.208 175.677 174.600 -0.219 0.000 0.999 138 S CA -0.372 57.692 58.200 -0.226 0.000 0.914 138 S CB -0.162 62.938 63.200 -0.168 0.000 0.782 138 S HN 0.230 nan 8.310 nan 0.000 0.520 139 K N 1.688 121.864 120.400 -0.374 0.000 2.811 139 K HA 0.263 4.583 4.320 0.000 0.000 0.217 139 K C -1.175 175.178 176.600 -0.411 0.000 1.115 139 K CA -0.308 55.771 56.287 -0.347 0.000 1.179 139 K CB -0.547 31.676 32.500 -0.462 0.000 0.994 139 K HN 0.533 nan 8.250 nan 0.000 0.464 140 Y N 1.810 122.047 120.300 -0.105 0.000 2.480 140 Y HA 0.046 4.597 4.550 0.000 0.000 0.341 140 Y C 1.320 177.259 175.900 0.065 0.000 1.031 140 Y CA -0.376 57.702 58.100 -0.038 0.000 1.295 140 Y CB 0.567 39.016 38.460 -0.018 0.000 1.162 140 Y HN -0.095 nan 8.280 nan 0.000 0.523 141 R N 0.000 120.698 120.500 0.331 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.257 56.100 0.262 0.000 0.921 141 R CB 0.000 30.461 30.300 0.268 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535