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 2hhd_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.418 125.658 121.223 0.027 0.000 2.268 2 L HA 0.446 4.786 4.340 0.000 0.000 0.289 2 L C 0.962 177.845 176.870 0.021 0.000 1.064 2 L CA -0.044 54.819 54.840 0.039 0.000 0.824 2 L CB 1.547 43.650 42.059 0.074 0.000 1.202 2 L HN 0.896 nan 8.230 nan 0.000 0.433 3 S N 3.358 119.066 115.700 0.013 0.000 2.580 3 S HA 0.176 4.646 4.470 0.000 0.000 0.266 3 S C -1.779 172.822 174.600 0.002 0.000 1.354 3 S CA -0.937 57.266 58.200 0.005 0.000 1.008 3 S CB 0.859 64.059 63.200 0.001 0.000 0.898 3 S HN 0.384 nan 8.310 nan 0.000 0.555 4 P HA -0.031 nan 4.420 nan 0.000 0.215 4 P C 1.579 178.873 177.300 -0.009 0.000 1.153 4 P CA 1.892 64.989 63.100 -0.006 0.000 0.853 4 P CB -0.229 31.468 31.700 -0.005 0.000 0.788 5 A N -0.255 122.561 122.820 -0.007 0.000 1.933 5 A HA -0.209 4.111 4.320 0.000 0.000 0.218 5 A C 1.957 179.534 177.584 -0.011 0.000 1.175 5 A CA 1.916 53.948 52.037 -0.009 0.000 0.628 5 A CB -1.327 17.668 19.000 -0.009 0.000 0.814 5 A HN 0.094 nan 8.150 nan 0.000 0.444 6 D N 0.063 120.459 120.400 -0.006 0.000 2.097 6 D HA -0.121 4.519 4.640 0.000 0.000 0.197 6 D C 1.898 178.183 176.300 -0.025 0.000 0.984 6 D CA 1.451 55.448 54.000 -0.004 0.000 0.826 6 D CB -0.299 40.512 40.800 0.017 0.000 0.973 6 D HN 0.511 nan 8.370 nan 0.000 0.460 7 K N 0.172 120.556 120.400 -0.027 0.000 2.097 7 K HA -0.068 4.252 4.320 0.000 0.000 0.206 7 K C 2.152 178.713 176.600 -0.066 0.000 1.049 7 K CA 1.252 57.504 56.287 -0.059 0.000 0.933 7 K CB -0.186 32.291 32.500 -0.039 0.000 0.717 7 K HN 0.061 nan 8.250 nan 0.000 0.442 8 T N 1.375 115.907 114.554 -0.038 0.000 2.777 8 T HA -0.069 4.281 4.350 0.000 0.000 0.266 8 T C 1.564 176.251 174.700 -0.021 0.000 1.040 8 T CA 1.127 63.212 62.100 -0.026 0.000 1.141 8 T CB -0.200 68.659 68.868 -0.015 0.000 0.868 8 T HN 0.203 nan 8.240 nan 0.000 0.444 9 N N 1.036 119.724 118.700 -0.021 0.000 2.106 9 N HA -0.047 4.693 4.740 0.000 0.000 0.188 9 N C 2.051 177.555 175.510 -0.010 0.000 1.029 9 N CA 0.805 53.849 53.050 -0.010 0.000 0.848 9 N CB -0.668 37.812 38.487 -0.011 0.000 1.007 9 N HN 0.201 nan 8.380 nan 0.000 0.423 10 V N 2.162 122.039 119.914 -0.061 0.000 2.237 10 V HA -0.216 3.905 4.120 0.000 0.000 0.245 10 V C 2.250 178.291 176.094 -0.088 0.000 1.046 10 V CA 1.585 63.801 62.300 -0.140 0.000 1.007 10 V CB -0.418 31.174 31.823 -0.384 0.000 0.638 10 V HN 0.303 nan 8.190 nan 0.000 0.445 11 K N 0.315 120.655 120.400 -0.099 0.000 2.063 11 K HA -0.188 4.132 4.320 0.000 0.000 0.208 11 K C 2.303 178.934 176.600 0.051 0.000 1.048 11 K CA 1.592 57.865 56.287 -0.023 0.000 0.928 11 K CB -0.499 31.975 32.500 -0.043 0.000 0.713 11 K HN 0.480 nan 8.250 nan 0.000 0.442 12 A N 1.712 124.551 122.820 0.032 0.000 1.858 12 A HA -0.153 4.167 4.320 0.000 0.000 0.216 12 A C 2.439 180.068 177.584 0.075 0.000 1.190 12 A CA 2.014 54.077 52.037 0.044 0.000 0.617 12 A CB -0.823 18.193 19.000 0.027 0.000 0.827 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 A N -1.774 121.108 122.820 0.103 0.000 1.877 13 A HA -0.191 4.129 4.320 0.000 0.000 0.216 13 A C 2.159 179.848 177.584 0.174 0.000 1.186 13 A CA 1.320 53.444 52.037 0.146 0.000 0.620 13 A CB -0.940 18.175 19.000 0.191 0.000 0.822 13 A HN 0.817 nan 8.150 nan 0.000 0.443 14 W N 0.700 121.998 121.300 -0.004 0.000 2.392 14 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 14 W C 2.109 178.635 176.519 0.011 0.000 1.225 14 W CA 1.231 58.577 57.345 0.002 0.000 1.233 14 W CB -0.269 29.158 29.460 -0.056 0.000 1.122 14 W HN 0.429 nan 8.180 nan 0.000 0.561 15 G N 0.893 109.760 108.800 0.112 0.000 2.421 15 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 15 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 15 G C 1.559 176.448 174.900 -0.018 0.000 1.171 15 G CA 0.829 45.953 45.100 0.040 0.000 0.775 15 G HN 0.051 nan 8.290 nan 0.000 0.543 16 K N 0.503 120.897 120.400 -0.009 0.000 2.148 16 K HA 0.025 4.345 4.320 0.000 0.000 0.204 16 K C 2.570 179.131 176.600 -0.065 0.000 1.050 16 K CA 0.527 56.804 56.287 -0.016 0.000 0.942 16 K CB -0.819 31.691 32.500 0.016 0.000 0.724 16 K HN 0.303 nan 8.250 nan 0.000 0.446 17 V N 0.724 120.533 119.914 -0.175 0.000 2.255 17 V HA -0.207 3.913 4.120 0.000 0.000 0.247 17 V C 1.816 177.754 176.094 -0.260 0.000 1.051 17 V CA 1.944 64.062 62.300 -0.304 0.000 1.018 17 V CB -1.294 30.069 31.823 -0.767 0.000 0.641 17 V HN 0.606 nan 8.190 nan 0.000 0.445 18 G N -0.077 108.569 108.800 -0.256 0.000 2.583 18 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 18 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 18 G C 0.871 175.655 174.900 -0.194 0.000 1.203 18 G CA 0.425 45.439 45.100 -0.145 0.000 0.987 18 G HN 1.317 nan 8.290 nan 0.000 0.554 19 A N -0.437 122.274 122.820 -0.181 0.000 2.238 19 A HA 0.332 4.652 4.320 0.000 0.000 0.208 19 A C 1.467 178.815 177.584 -0.392 0.000 1.177 19 A CA 1.469 53.353 52.037 -0.255 0.000 0.804 19 A CB -0.479 18.377 19.000 -0.240 0.000 0.823 19 A HN 0.706 nan 8.150 nan 0.000 0.482 20 H N -1.122 117.653 119.070 -0.490 0.000 2.539 20 H HA 0.256 4.812 4.556 0.000 0.000 0.269 20 H C 2.171 176.922 175.328 -0.962 0.000 0.980 20 H CA 0.464 56.048 56.048 -0.772 0.000 1.152 20 H CB 0.168 29.202 29.762 -1.213 0.000 1.407 20 H HN 0.562 nan 8.280 nan 0.000 0.564 21 A N 1.454 123.948 122.820 -0.543 0.000 1.873 21 A HA -0.165 4.155 4.320 0.000 0.000 0.218 21 A C 2.741 180.217 177.584 -0.180 0.000 1.193 21 A CA 1.713 53.515 52.037 -0.392 0.000 0.629 21 A CB -1.265 17.573 19.000 -0.271 0.000 0.826 21 A HN 0.465 nan 8.150 nan 0.000 0.447 22 G N -0.640 108.077 108.800 -0.139 0.000 2.513 22 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 22 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 22 G C 1.541 176.413 174.900 -0.047 0.000 1.160 22 G CA 1.235 46.300 45.100 -0.059 0.000 0.767 22 G HN 0.620 nan 8.290 nan 0.000 0.571 23 E N -0.395 119.737 120.200 -0.114 0.000 2.077 23 E HA -0.145 4.205 4.350 0.000 0.000 0.193 23 E C 2.220 178.888 176.600 0.114 0.000 0.989 23 E CA 0.930 57.309 56.400 -0.034 0.000 0.800 23 E CB -0.187 29.461 29.700 -0.087 0.000 0.746 23 E HN 0.522 nan 8.360 nan 0.000 0.452 24 Y N -0.126 120.102 120.300 -0.120 0.000 2.439 24 Y HA 0.059 4.609 4.550 0.001 0.000 0.292 24 Y C 2.400 178.276 175.900 -0.040 0.000 1.130 24 Y CA 0.713 58.722 58.100 -0.153 0.000 1.254 24 Y CB -1.195 37.116 38.460 -0.249 0.000 1.000 24 Y HN 0.102 nan 8.280 nan 0.000 0.554 25 G N -0.100 108.785 108.800 0.142 0.000 2.414 25 G HA2 -0.172 3.789 3.960 0.000 0.000 0.215 25 G HA3 -0.172 3.789 3.960 0.000 0.000 0.215 25 G C 1.983 176.931 174.900 0.080 0.000 1.188 25 G CA 1.112 46.277 45.100 0.109 0.000 0.783 25 G HN 0.421 nan 8.290 nan 0.000 0.537 26 A N 0.637 123.507 122.820 0.082 0.000 1.902 26 A HA -0.053 4.267 4.320 0.000 0.000 0.217 26 A C 2.175 179.816 177.584 0.095 0.000 1.181 26 A CA 2.094 54.185 52.037 0.091 0.000 0.623 26 A CB -0.455 18.593 19.000 0.081 0.000 0.818 26 A HN 0.504 nan 8.150 nan 0.000 0.443 27 E N -0.180 120.080 120.200 0.101 0.000 2.072 27 E HA -0.061 4.290 4.350 0.000 0.000 0.190 27 E C 2.165 178.792 176.600 0.045 0.000 0.982 27 E CA 0.897 57.354 56.400 0.095 0.000 0.803 27 E CB -0.271 29.494 29.700 0.109 0.000 0.755 27 E HN 0.497 nan 8.360 nan 0.000 0.453 28 A N 1.596 124.436 122.820 0.032 0.000 1.892 28 A HA -0.201 4.119 4.320 0.000 0.000 0.218 28 A C 2.255 179.791 177.584 -0.080 0.000 1.188 28 A CA 1.415 53.449 52.037 -0.005 0.000 0.631 28 A CB -0.873 18.143 19.000 0.027 0.000 0.822 28 A HN 0.344 nan 8.150 nan 0.000 0.447 29 L N -0.949 120.211 121.223 -0.104 0.000 1.990 29 L HA -0.277 4.063 4.340 0.000 0.000 0.213 29 L C 2.764 179.376 176.870 -0.429 0.000 1.072 29 L CA 2.174 56.819 54.840 -0.324 0.000 0.755 29 L CB -0.570 41.428 42.059 -0.102 0.000 0.889 29 L HN 0.635 nan 8.230 nan 0.000 0.432 30 E N 0.139 120.319 120.200 -0.033 0.000 2.085 30 E HA -0.251 4.100 4.350 0.000 0.000 0.194 30 E C 2.330 178.965 176.600 0.058 0.000 0.994 30 E CA 1.212 57.689 56.400 0.127 0.000 0.801 30 E CB 0.088 29.891 29.700 0.172 0.000 0.743 30 E HN 0.368 nan 8.360 nan 0.000 0.453 31 R N 0.084 120.585 120.500 0.001 0.000 2.080 31 R HA -0.159 4.181 4.340 0.000 0.000 0.236 31 R C 2.617 178.944 176.300 0.045 0.000 1.137 31 R CA 1.865 57.971 56.100 0.011 0.000 0.943 31 R CB -0.454 29.847 30.300 0.001 0.000 0.846 31 R HN 0.335 nan 8.270 nan 0.000 0.431 32 M N 0.241 119.829 119.600 -0.020 0.000 2.073 32 M HA -0.218 4.262 4.480 0.000 0.000 0.258 32 M C 1.643 178.029 176.300 0.144 0.000 1.070 32 M CA 1.924 57.273 55.300 0.082 0.000 1.103 32 M CB -0.137 32.353 32.600 -0.183 0.000 1.321 32 M HN 0.043 nan 8.290 nan 0.000 0.405 33 F N 0.570 120.600 119.950 0.134 0.000 2.161 33 F HA -0.195 4.332 4.527 0.000 0.000 0.300 33 F C 2.200 178.033 175.800 0.054 0.000 1.089 33 F CA 1.234 59.285 58.000 0.085 0.000 1.282 33 F CB -1.109 37.906 39.000 0.025 0.000 1.010 33 F HN 0.174 nan 8.300 nan 0.000 0.485 34 L N -1.278 120.066 121.223 0.203 0.000 2.095 34 L HA -0.143 4.197 4.340 0.000 0.000 0.204 34 L C 2.316 179.159 176.870 -0.045 0.000 1.080 34 L CA 1.306 56.189 54.840 0.072 0.000 0.759 34 L CB -0.658 41.424 42.059 0.039 0.000 0.914 34 L HN 0.039 nan 8.230 nan 0.000 0.439 35 S N -0.919 114.686 115.700 -0.158 0.000 2.446 35 S HA 0.079 4.550 4.470 0.000 0.000 0.225 35 S C 0.234 174.337 174.600 -0.827 0.000 1.016 35 S CA 0.498 58.360 58.200 -0.564 0.000 0.943 35 S CB 0.091 62.827 63.200 -0.774 0.000 0.786 35 S HN 0.165 nan 8.310 nan 0.000 0.508 36 F N 0.883 120.884 119.950 0.085 0.000 2.564 36 F HA 0.413 4.940 4.527 -0.000 0.000 0.361 36 F C -2.386 173.492 175.800 0.131 0.000 1.161 36 F CA -2.454 55.601 58.000 0.092 0.000 1.198 36 F CB 1.023 40.073 39.000 0.084 0.000 1.424 36 F HN -0.089 nan 8.300 nan 0.000 0.517 37 P HA -0.190 nan 4.420 nan 0.000 0.220 37 P C 1.836 179.252 177.300 0.194 0.000 1.144 37 P CA 1.720 64.923 63.100 0.172 0.000 0.800 37 P CB 0.013 31.768 31.700 0.093 0.000 0.772 38 T N -3.940 110.739 114.554 0.208 0.000 2.915 38 T HA -0.138 4.212 4.350 0.000 0.000 0.269 38 T C 1.771 176.614 174.700 0.238 0.000 1.071 38 T CA 1.798 64.002 62.100 0.174 0.000 1.132 38 T CB -1.712 67.248 68.868 0.153 0.000 0.878 38 T HN 0.212 nan 8.240 nan 0.000 0.479 39 T N 0.438 115.203 114.554 0.352 0.000 2.929 39 T HA -0.021 4.329 4.350 0.000 0.000 0.271 39 T C 1.802 176.865 174.700 0.605 0.000 1.085 39 T CA 0.824 63.224 62.100 0.500 0.000 1.125 39 T CB -0.551 68.559 68.868 0.403 0.000 0.874 39 T HN 0.519 nan 8.240 nan 0.000 0.494 40 K N 1.347 121.998 120.400 0.419 0.000 2.280 40 K HA -0.082 4.238 4.320 0.000 0.000 0.202 40 K C 2.649 179.340 176.600 0.150 0.000 1.047 40 K CA 1.631 58.033 56.287 0.192 0.000 0.942 40 K CB -0.631 31.868 32.500 -0.002 0.000 0.739 40 K HN 0.715 nan 8.250 nan 0.000 0.457 41 T N -1.483 113.115 114.554 0.074 0.000 2.881 41 T HA -0.167 4.183 4.350 0.000 0.000 0.270 41 T C 1.596 176.166 174.700 -0.215 0.000 1.068 41 T CA 0.888 62.910 62.100 -0.131 0.000 1.131 41 T CB -0.371 68.337 68.868 -0.267 0.000 0.871 41 T HN 0.200 nan 8.240 nan 0.000 0.479 42 Y N 0.187 120.524 120.300 0.061 0.000 2.546 42 Y HA 0.384 4.934 4.550 0.000 0.000 0.287 42 Y C 0.445 176.112 175.900 -0.389 0.000 1.158 42 Y CA -0.549 57.451 58.100 -0.166 0.000 1.307 42 Y CB -0.053 38.272 38.460 -0.225 0.000 1.036 42 Y HN 0.251 nan 8.280 nan 0.000 0.532 43 F N 0.076 119.994 119.950 -0.053 0.000 2.623 43 F HA 0.329 4.856 4.527 0.000 0.000 0.361 43 F C -1.871 173.818 175.800 -0.185 0.000 1.469 43 F CA -2.117 55.718 58.000 -0.276 0.000 1.126 43 F CB 0.717 39.362 39.000 -0.592 0.000 1.221 43 F HN -0.139 nan 8.300 nan 0.000 0.536 44 P HA -0.146 nan 4.420 nan 0.000 0.237 44 P C 0.934 178.330 177.300 0.161 0.000 1.178 44 P CA 1.361 64.519 63.100 0.097 0.000 0.766 44 P CB -0.118 31.614 31.700 0.053 0.000 0.876 45 H N -3.144 115.964 119.070 0.064 0.000 2.551 45 H HA 0.249 4.805 4.556 0.000 0.000 0.271 45 H C 0.080 175.615 175.328 0.345 0.000 0.984 45 H CA -0.581 55.560 56.048 0.154 0.000 1.164 45 H CB -0.556 29.282 29.762 0.128 0.000 1.437 45 H HN -0.022 nan 8.280 nan 0.000 0.550 46 F N 1.595 121.349 119.950 -0.328 0.000 2.509 46 F HA 0.302 4.829 4.527 0.000 0.000 0.334 46 F C 0.320 176.030 175.800 -0.150 0.000 1.060 46 F CA -1.834 56.005 58.000 -0.267 0.000 0.997 46 F CB 1.255 40.079 39.000 -0.294 0.000 1.271 46 F HN -0.027 nan 8.300 nan 0.000 0.488 47 D N 1.477 121.894 120.400 0.028 0.000 2.454 47 D HA 0.265 4.905 4.640 0.000 0.000 0.225 47 D C -0.004 176.276 176.300 -0.033 0.000 1.081 47 D CA 0.004 53.992 54.000 -0.020 0.000 0.864 47 D CB 0.322 41.095 40.800 -0.046 0.000 1.040 47 D HN 0.420 nan 8.370 nan 0.000 0.517 48 L N 2.108 123.295 121.223 -0.061 0.000 2.653 48 L HA 0.184 4.524 4.340 0.000 0.000 0.232 48 L C 0.952 177.804 176.870 -0.030 0.000 1.169 48 L CA -0.239 54.528 54.840 -0.122 0.000 0.951 48 L CB -0.091 41.764 42.059 -0.339 0.000 1.181 48 L HN 0.188 nan 8.230 nan 0.000 0.460 49 S N -0.698 114.998 115.700 -0.008 0.000 2.573 49 S HA -0.011 4.460 4.470 0.000 0.000 0.277 49 S C 0.135 174.771 174.600 0.060 0.000 1.346 49 S CA -0.255 57.961 58.200 0.027 0.000 1.034 49 S CB 0.233 63.434 63.200 0.002 0.000 0.879 49 S HN 0.332 nan 8.310 nan 0.000 0.528 50 H N 0.584 119.667 119.070 0.022 0.000 2.928 50 H HA 0.343 4.899 4.556 0.000 0.000 0.338 50 H C 1.341 176.683 175.328 0.023 0.000 1.047 50 H CA 1.229 57.296 56.048 0.033 0.000 1.435 50 H CB -0.110 29.669 29.762 0.028 0.000 1.428 50 H HN 0.779 nan 8.280 nan 0.000 0.590 51 G N 3.094 111.475 108.800 -0.698 0.000 2.184 51 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 51 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 51 G C 0.509 175.293 174.900 -0.193 0.000 0.975 51 G CA 0.544 45.362 45.100 -0.469 0.000 0.642 51 G HN 0.898 nan 8.290 nan 0.000 0.536 52 S N 0.431 116.059 115.700 -0.120 0.000 2.544 52 S HA 0.513 4.983 4.470 0.000 0.000 0.290 52 S C 1.949 176.503 174.600 -0.077 0.000 1.276 52 S CA 0.718 58.869 58.200 -0.081 0.000 1.075 52 S CB 0.714 63.878 63.200 -0.059 0.000 0.849 52 S HN 1.636 nan 8.310 nan 0.000 0.494 53 A N 5.319 128.085 122.820 -0.090 0.000 1.873 53 A HA -0.201 4.119 4.320 0.000 0.000 0.218 53 A C 2.090 179.601 177.584 -0.123 0.000 1.193 53 A CA 2.054 54.037 52.037 -0.089 0.000 0.629 53 A CB -0.937 18.012 19.000 -0.086 0.000 0.826 53 A HN 0.964 nan 8.150 nan 0.000 0.447 54 Q N -0.651 119.013 119.800 -0.226 0.000 2.045 54 Q HA -0.180 4.161 4.340 0.000 0.000 0.206 54 Q C 2.168 177.996 176.000 -0.287 0.000 0.991 54 Q CA 1.967 57.491 55.803 -0.466 0.000 0.851 54 Q CB -0.564 27.642 28.738 -0.886 0.000 0.911 54 Q HN 0.480 nan 8.270 nan 0.000 0.418 55 V N 1.242 121.109 119.914 -0.078 0.000 2.332 55 V HA -0.300 3.820 4.120 0.000 0.000 0.248 55 V C 2.291 178.472 176.094 0.145 0.000 1.055 55 V CA 1.975 64.382 62.300 0.178 0.000 1.038 55 V CB -0.540 31.392 31.823 0.183 0.000 0.651 55 V HN 0.328 nan 8.190 nan 0.000 0.450 56 K N -0.016 120.412 120.400 0.046 0.000 2.002 56 K HA -0.141 4.179 4.320 0.000 0.000 0.209 56 K C 2.222 178.851 176.600 0.048 0.000 1.048 56 K CA 1.572 57.880 56.287 0.036 0.000 0.930 56 K CB -0.672 31.825 32.500 -0.005 0.000 0.714 56 K HN 0.506 nan 8.250 nan 0.000 0.438 57 G N -0.428 108.391 108.800 0.032 0.000 2.450 57 G HA2 -0.302 3.659 3.960 0.000 0.000 0.220 57 G HA3 -0.302 3.659 3.960 0.000 0.000 0.220 57 G C 1.333 176.316 174.900 0.138 0.000 1.130 57 G CA 1.432 46.563 45.100 0.052 0.000 0.760 57 G HN 0.439 nan 8.290 nan 0.000 0.557 58 H N 0.301 119.450 119.070 0.131 0.000 2.415 58 H HA 0.136 4.693 4.556 0.000 0.000 0.297 58 H C 2.666 178.122 175.328 0.212 0.000 1.048 58 H CA 1.386 57.594 56.048 0.266 0.000 1.365 58 H CB -0.466 29.610 29.762 0.522 0.000 1.421 58 H HN 0.183 nan 8.280 nan 0.000 0.533 59 G N 0.481 109.321 108.800 0.066 0.000 2.469 59 G HA2 -0.355 3.605 3.960 0.000 0.000 0.220 59 G HA3 -0.355 3.605 3.960 0.000 0.000 0.220 59 G C 1.750 176.653 174.900 0.006 0.000 1.136 59 G CA 1.216 46.330 45.100 0.024 0.000 0.759 59 G HN 0.402 nan 8.290 nan 0.000 0.562 60 K N 0.673 121.082 120.400 0.016 0.000 2.062 60 K HA 0.077 4.397 4.320 0.000 0.000 0.205 60 K C 2.370 178.988 176.600 0.031 0.000 1.051 60 K CA 1.284 57.585 56.287 0.023 0.000 0.941 60 K CB -0.260 32.253 32.500 0.022 0.000 0.719 60 K HN 0.245 nan 8.250 nan 0.000 0.440 61 K N -0.140 120.268 120.400 0.013 0.000 2.057 61 K HA -0.078 4.242 4.320 0.000 0.000 0.207 61 K C 1.907 178.522 176.600 0.025 0.000 1.049 61 K CA 1.489 57.797 56.287 0.035 0.000 0.931 61 K CB -0.146 32.398 32.500 0.073 0.000 0.714 61 K HN -0.043 nan 8.250 nan 0.000 0.440 62 V N 1.148 121.021 119.914 -0.068 0.000 2.343 62 V HA -0.270 3.851 4.120 0.000 0.000 0.247 62 V C 2.270 178.424 176.094 0.100 0.000 1.051 62 V CA 2.109 64.406 62.300 -0.005 0.000 1.036 62 V CB -0.647 31.134 31.823 -0.071 0.000 0.654 62 V HN 0.378 nan 8.190 nan 0.000 0.451 63 A N -0.277 122.618 122.820 0.126 0.000 1.929 63 A HA -0.177 4.143 4.320 0.000 0.000 0.216 63 A C 1.993 179.749 177.584 0.286 0.000 1.176 63 A CA 1.596 53.783 52.037 0.250 0.000 0.628 63 A CB -0.493 18.616 19.000 0.181 0.000 0.816 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N 0.497 121.002 120.400 0.175 0.000 2.117 64 D HA -0.085 4.556 4.640 0.000 0.000 0.197 64 D C 2.187 178.579 176.300 0.154 0.000 0.987 64 D CA 1.530 55.627 54.000 0.162 0.000 0.829 64 D CB -0.434 40.432 40.800 0.109 0.000 0.961 64 D HN 0.427 nan 8.370 nan 0.000 0.460 65 A N 0.764 123.659 122.820 0.125 0.000 1.933 65 A HA -0.100 4.220 4.320 0.000 0.000 0.218 65 A C 2.410 180.036 177.584 0.071 0.000 1.175 65 A CA 0.826 52.919 52.037 0.093 0.000 0.628 65 A CB -0.698 18.349 19.000 0.079 0.000 0.814 65 A HN 0.186 nan 8.150 nan 0.000 0.444 66 L N -0.807 120.459 121.223 0.070 0.000 2.093 66 L HA -0.133 4.207 4.340 0.000 0.000 0.208 66 L C 2.742 179.520 176.870 -0.154 0.000 1.085 66 L CA 1.594 56.394 54.840 -0.067 0.000 0.755 66 L CB -1.011 40.966 42.059 -0.137 0.000 0.904 66 L HN 0.320 nan 8.230 nan 0.000 0.435 67 T N -0.386 114.249 114.554 0.135 0.000 2.699 67 T HA -0.235 4.115 4.350 0.000 0.000 0.268 67 T C 1.702 176.464 174.700 0.104 0.000 1.036 67 T CA 2.007 64.272 62.100 0.274 0.000 1.147 67 T CB -0.381 68.738 68.868 0.419 0.000 0.862 67 T HN 0.304 nan 8.240 nan 0.000 0.446 68 N N 1.334 120.110 118.700 0.127 0.000 2.142 68 N HA -0.008 4.732 4.740 0.000 0.000 0.186 68 N C 1.961 177.608 175.510 0.227 0.000 1.023 68 N CA 1.446 54.609 53.050 0.189 0.000 0.852 68 N CB -0.528 38.053 38.487 0.158 0.000 0.998 68 N HN 0.345 nan 8.380 nan 0.000 0.424 69 A N 0.032 122.931 122.820 0.132 0.000 1.908 69 A HA -0.101 4.219 4.320 0.000 0.000 0.218 69 A C 2.406 180.096 177.584 0.178 0.000 1.181 69 A CA 1.790 53.927 52.037 0.167 0.000 0.627 69 A CB -0.942 18.145 19.000 0.144 0.000 0.818 69 A HN 0.195 nan 8.150 nan 0.000 0.445 70 V N -0.325 119.586 119.914 -0.005 0.000 2.358 70 V HA -0.202 3.918 4.120 0.000 0.000 0.246 70 V C 3.045 179.060 176.094 -0.132 0.000 1.047 70 V CA 1.788 63.956 62.300 -0.221 0.000 1.035 70 V CB -1.213 30.331 31.823 -0.466 0.000 0.658 70 V HN 0.618 nan 8.190 nan 0.000 0.452 71 A N -0.951 121.805 122.820 -0.107 0.000 1.940 71 A HA -0.214 4.106 4.320 0.000 0.000 0.219 71 A C 1.748 179.043 177.584 -0.481 0.000 1.176 71 A CA 1.607 53.486 52.037 -0.264 0.000 0.631 71 A CB -0.537 18.298 19.000 -0.275 0.000 0.814 71 A HN 0.707 nan 8.150 nan 0.000 0.446 72 H N -1.204 117.872 119.070 0.010 0.000 2.472 72 H HA 0.216 4.772 4.556 0.000 0.000 0.287 72 H C 1.417 176.763 175.328 0.030 0.000 1.112 72 H CA 0.241 56.300 56.048 0.017 0.000 1.021 72 H CB 0.125 29.899 29.762 0.020 0.000 1.635 72 H HN 0.249 nan 8.280 nan 0.000 0.559 73 V N 0.954 120.908 119.914 0.068 0.000 2.546 73 V HA -0.261 3.859 4.120 0.000 0.000 0.254 73 V C 0.613 176.758 176.094 0.086 0.000 1.076 73 V CA 2.229 64.588 62.300 0.099 0.000 1.087 73 V CB -0.038 31.796 31.823 0.017 0.000 0.674 73 V HN 0.393 nan 8.190 nan 0.000 0.470 74 D N -0.948 119.490 120.400 0.063 0.000 2.340 74 D HA 0.111 4.751 4.640 0.000 0.000 0.217 74 D C 0.544 176.880 176.300 0.059 0.000 1.081 74 D CA 0.596 54.626 54.000 0.050 0.000 0.842 74 D CB 0.251 41.070 40.800 0.031 0.000 0.934 74 D HN 0.574 nan 8.370 nan 0.000 0.511 75 D N -0.558 119.895 120.400 0.088 0.000 3.118 75 D HA 0.157 4.797 4.640 0.000 0.000 0.352 75 D C 1.194 177.528 176.300 0.057 0.000 1.498 75 D CA -0.031 54.012 54.000 0.072 0.000 0.759 75 D CB 0.120 40.978 40.800 0.096 0.000 1.251 75 D HN -0.156 nan 8.370 nan 0.000 0.504 76 M N 0.067 119.697 119.600 0.051 0.000 2.080 76 M HA -0.035 4.446 4.480 0.000 0.000 0.260 76 M C -0.856 175.427 176.300 -0.027 0.000 1.068 76 M CA 1.859 57.170 55.300 0.018 0.000 1.109 76 M CB -1.095 31.504 32.600 -0.002 0.000 1.342 76 M HN 0.145 nan 8.290 nan 0.000 0.405 77 P HA -0.159 nan 4.420 nan 0.000 0.215 77 P C 0.901 178.178 177.300 -0.038 0.000 1.157 77 P CA 1.447 64.523 63.100 -0.039 0.000 0.874 77 P CB -0.148 31.534 31.700 -0.030 0.000 0.790 78 N N -0.553 118.125 118.700 -0.038 0.000 2.080 78 N HA -0.133 4.607 4.740 0.000 0.000 0.189 78 N C 1.668 177.129 175.510 -0.081 0.000 1.036 78 N CA 1.659 54.678 53.050 -0.051 0.000 0.846 78 N CB -1.001 37.458 38.487 -0.047 0.000 1.015 78 N HN -0.074 nan 8.380 nan 0.000 0.423 79 A N 0.202 122.948 122.820 -0.123 0.000 1.940 79 A HA -0.053 4.267 4.320 0.000 0.000 0.219 79 A C 1.846 179.377 177.584 -0.088 0.000 1.176 79 A CA 1.126 53.055 52.037 -0.181 0.000 0.631 79 A CB -0.610 18.249 19.000 -0.234 0.000 0.814 79 A HN 0.392 nan 8.150 nan 0.000 0.446 80 L N -0.618 120.569 121.223 -0.059 0.000 2.741 80 L HA 0.121 4.461 4.340 0.000 0.000 0.237 80 L C 1.985 178.839 176.870 -0.027 0.000 1.178 80 L CA -0.080 54.736 54.840 -0.041 0.000 0.973 80 L CB 0.080 42.101 42.059 -0.063 0.000 1.255 80 L HN 0.227 nan 8.230 nan 0.000 0.498 81 S N 1.070 116.757 115.700 -0.021 0.000 2.365 81 S HA -0.241 4.229 4.470 0.000 0.000 0.225 81 S C 2.229 176.845 174.600 0.026 0.000 1.039 81 S CA 1.812 60.011 58.200 -0.001 0.000 1.033 81 S CB -0.022 63.175 63.200 -0.005 0.000 0.887 81 S HN 0.589 nan 8.310 nan 0.000 0.447 82 A N 0.675 123.514 122.820 0.031 0.000 2.015 82 A HA 0.091 4.411 4.320 0.000 0.000 0.219 82 A C 2.083 179.722 177.584 0.092 0.000 1.163 82 A CA 0.866 52.936 52.037 0.055 0.000 0.646 82 A CB -0.485 18.543 19.000 0.046 0.000 0.806 82 A HN 0.458 nan 8.150 nan 0.000 0.448 83 L N 0.165 121.436 121.223 0.081 0.000 2.044 83 L HA -0.153 4.187 4.340 0.000 0.000 0.205 83 L C 3.062 180.012 176.870 0.134 0.000 1.075 83 L CA 1.596 56.514 54.840 0.130 0.000 0.747 83 L CB -0.476 41.617 42.059 0.057 0.000 0.903 83 L HN 0.587 nan 8.230 nan 0.000 0.435 84 S N -0.873 114.849 115.700 0.037 0.000 2.382 84 S HA -0.188 4.282 4.470 0.000 0.000 0.228 84 S C 1.485 176.136 174.600 0.085 0.000 1.027 84 S CA 1.287 59.505 58.200 0.030 0.000 0.991 84 S CB -0.478 62.715 63.200 -0.013 0.000 0.823 84 S HN 0.363 nan 8.310 nan 0.000 0.469 85 D N 1.774 122.240 120.400 0.111 0.000 2.097 85 D HA -0.028 4.612 4.640 0.000 0.000 0.195 85 D C 1.905 178.287 176.300 0.136 0.000 0.989 85 D CA 0.910 55.015 54.000 0.175 0.000 0.827 85 D CB -0.669 40.223 40.800 0.154 0.000 0.966 85 D HN 0.344 nan 8.370 nan 0.000 0.456 86 L N 0.439 121.740 121.223 0.129 0.000 2.042 86 L HA -0.197 4.143 4.340 0.000 0.000 0.210 86 L C 1.957 178.821 176.870 -0.010 0.000 1.076 86 L CA 1.962 56.851 54.840 0.080 0.000 0.749 86 L CB -0.514 41.617 42.059 0.121 0.000 0.893 86 L HN 0.057 nan 8.230 nan 0.000 0.432 87 H N -1.042 118.002 119.070 -0.043 0.000 2.436 87 H HA 0.164 4.721 4.556 0.000 0.000 0.294 87 H C 2.110 177.177 175.328 -0.435 0.000 1.048 87 H CA 1.127 57.140 56.048 -0.057 0.000 1.353 87 H CB -0.355 29.545 29.762 0.230 0.000 1.414 87 H HN 0.475 nan 8.280 nan 0.000 0.536 88 A N 0.404 122.904 122.820 -0.533 0.000 1.854 88 A HA -0.137 4.183 4.320 0.000 0.000 0.214 88 A C 1.562 178.501 177.584 -1.075 0.000 1.192 88 A CA 1.515 52.864 52.037 -1.147 0.000 0.611 88 A CB -0.251 18.238 19.000 -0.851 0.000 0.832 88 A HN 0.459 nan 8.150 nan 0.000 0.442 89 H N -1.853 117.099 119.070 -0.197 0.000 2.582 89 H HA 0.181 4.738 4.556 0.000 0.000 0.269 89 H C 1.764 177.024 175.328 -0.113 0.000 0.962 89 H CA 1.331 57.300 56.048 -0.132 0.000 1.230 89 H CB 0.430 30.145 29.762 -0.079 0.000 1.445 89 H HN 0.570 nan 8.280 nan 0.000 0.528 90 K N 0.593 120.941 120.400 -0.086 0.000 2.309 90 K HA 0.158 4.478 4.320 0.000 0.000 0.210 90 K C 1.946 178.468 176.600 -0.129 0.000 1.114 90 K CA 0.038 56.276 56.287 -0.082 0.000 0.912 90 K CB 0.359 32.821 32.500 -0.062 0.000 1.198 90 K HN -0.048 nan 8.250 nan 0.000 0.471 91 L N 1.244 122.358 121.223 -0.181 0.000 2.056 91 L HA 0.005 4.345 4.340 0.000 0.000 0.207 91 L C 0.259 177.057 176.870 -0.119 0.000 1.078 91 L CA 0.641 55.360 54.840 -0.202 0.000 0.749 91 L CB -0.400 41.450 42.059 -0.349 0.000 0.901 91 L HN 0.258 nan 8.230 nan 0.000 0.433 92 R N -0.241 120.163 120.500 -0.162 0.000 3.251 92 R HA -0.137 4.204 4.340 0.000 0.000 0.249 92 R C -0.634 175.715 176.300 0.081 0.000 0.949 92 R CA 0.093 56.122 56.100 -0.118 0.000 0.645 92 R CB -2.712 27.550 30.300 -0.063 0.000 1.065 92 R HN 0.164 nan 8.270 nan 0.000 0.452 93 V N 1.563 121.495 119.914 0.030 0.000 2.470 93 V HA 0.012 4.132 4.120 0.000 0.000 0.276 93 V C 1.372 177.534 176.094 0.114 0.000 1.040 93 V CA -0.216 61.910 62.300 -0.291 0.000 1.008 93 V CB 1.195 32.657 31.823 -0.602 0.000 0.990 93 V HN 0.223 nan 8.190 nan 0.000 0.477 94 D N 6.639 127.118 120.400 0.131 0.000 2.533 94 D HA 0.008 4.648 4.640 0.000 0.000 0.236 94 D C -1.515 174.872 176.300 0.145 0.000 1.137 94 D CA -1.023 53.104 54.000 0.213 0.000 0.867 94 D CB 1.766 42.703 40.800 0.229 0.000 1.170 94 D HN 0.285 nan 8.370 nan 0.000 0.474 95 P HA -0.198 nan 4.420 nan 0.000 0.218 95 P C 1.499 178.882 177.300 0.140 0.000 1.146 95 P CA 1.018 64.158 63.100 0.067 0.000 0.820 95 P CB 0.133 31.712 31.700 -0.202 0.000 0.778 96 V N -2.465 117.489 119.914 0.067 0.000 2.407 96 V HA -0.237 3.884 4.120 0.000 0.000 0.248 96 V C 1.755 177.849 176.094 -0.001 0.000 1.055 96 V CA 1.963 64.282 62.300 0.031 0.000 1.049 96 V CB -1.473 30.367 31.823 0.029 0.000 0.662 96 V HN 0.127 nan 8.190 nan 0.000 0.455 97 N N 0.154 118.831 118.700 -0.038 0.000 2.381 97 N HA -0.074 4.666 4.740 0.000 0.000 0.182 97 N C 1.607 176.964 175.510 -0.255 0.000 1.025 97 N CA 1.753 54.701 53.050 -0.170 0.000 0.888 97 N CB -0.347 38.016 38.487 -0.206 0.000 0.965 97 N HN 0.591 nan 8.380 nan 0.000 0.438 98 F N 1.825 121.711 119.950 -0.106 0.000 2.293 98 F HA -0.116 4.411 4.527 0.000 0.000 0.300 98 F C 2.401 178.136 175.800 -0.108 0.000 1.086 98 F CA 0.908 58.844 58.000 -0.107 0.000 1.375 98 F CB -0.065 38.852 39.000 -0.137 0.000 1.045 98 F HN 0.047 nan 8.300 nan 0.000 0.516 99 K N 0.821 121.239 120.400 0.029 0.000 2.167 99 K HA -0.036 4.285 4.320 0.000 0.000 0.203 99 K C 1.522 178.057 176.600 -0.107 0.000 1.052 99 K CA 1.406 57.677 56.287 -0.026 0.000 0.956 99 K CB -0.678 31.799 32.500 -0.037 0.000 0.735 99 K HN 0.290 nan 8.250 nan 0.000 0.451 100 L N 0.209 121.289 121.223 -0.237 0.000 2.023 100 L HA -0.022 4.318 4.340 0.000 0.000 0.205 100 L C 2.333 179.041 176.870 -0.271 0.000 1.073 100 L CA 0.702 55.232 54.840 -0.517 0.000 0.745 100 L CB -0.696 40.902 42.059 -0.769 0.000 0.900 100 L HN 0.186 nan 8.230 nan 0.000 0.435 101 L N -0.288 120.833 121.223 -0.171 0.000 2.042 101 L HA -0.194 4.146 4.340 0.000 0.000 0.210 101 L C 2.578 179.445 176.870 -0.005 0.000 1.076 101 L CA 1.794 56.584 54.840 -0.084 0.000 0.749 101 L CB -0.587 41.416 42.059 -0.093 0.000 0.893 101 L HN 0.110 nan 8.230 nan 0.000 0.432 102 S N -1.369 114.344 115.700 0.023 0.000 2.370 102 S HA -0.281 4.189 4.470 0.000 0.000 0.226 102 S C 1.937 176.600 174.600 0.105 0.000 1.033 102 S CA 1.492 59.734 58.200 0.070 0.000 1.011 102 S CB -0.664 62.577 63.200 0.069 0.000 0.852 102 S HN 0.795 nan 8.310 nan 0.000 0.457 103 H N 0.530 119.605 119.070 0.008 0.000 2.357 103 H HA -0.033 4.523 4.556 0.000 0.000 0.301 103 H C 2.092 177.467 175.328 0.077 0.000 1.082 103 H CA 1.714 57.797 56.048 0.058 0.000 1.342 103 H CB -0.720 29.067 29.762 0.042 0.000 1.389 103 H HN 0.360 nan 8.280 nan 0.000 0.511 104 C N 0.169 119.428 119.300 -0.068 0.000 2.422 104 C HA -0.079 4.381 4.460 0.000 0.000 0.279 104 C C 2.726 177.670 174.990 -0.076 0.000 1.305 104 C CA 0.478 59.449 59.018 -0.080 0.000 1.757 104 C CB -1.129 26.631 27.740 0.034 0.000 1.962 104 C HN 0.537 nan 8.230 nan 0.000 0.499 105 L N 0.068 121.285 121.223 -0.009 0.000 1.970 105 L HA -0.104 4.237 4.340 0.000 0.000 0.212 105 L C 2.404 179.290 176.870 0.026 0.000 1.071 105 L CA 1.715 56.588 54.840 0.055 0.000 0.751 105 L CB -1.523 40.611 42.059 0.125 0.000 0.889 105 L HN 0.181 nan 8.230 nan 0.000 0.432 106 L N -1.129 120.109 121.223 0.026 0.000 1.990 106 L HA -0.232 4.108 4.340 0.000 0.000 0.213 106 L C 2.575 179.309 176.870 -0.225 0.000 1.072 106 L CA 1.466 56.324 54.840 0.029 0.000 0.755 106 L CB -0.929 41.201 42.059 0.119 0.000 0.889 106 L HN 0.045 nan 8.230 nan 0.000 0.432 107 V N -1.100 118.647 119.914 -0.278 0.000 2.282 107 V HA -0.359 3.761 4.120 0.000 0.000 0.249 107 V C 2.383 178.295 176.094 -0.303 0.000 1.057 107 V CA 2.314 64.411 62.300 -0.337 0.000 1.032 107 V CB -1.092 30.534 31.823 -0.329 0.000 0.645 107 V HN 0.521 nan 8.190 nan 0.000 0.447 108 T N 0.085 114.517 114.554 -0.204 0.000 2.867 108 T HA -0.047 4.303 4.350 0.000 0.000 0.268 108 T C 1.824 176.391 174.700 -0.222 0.000 1.057 108 T CA 1.218 63.226 62.100 -0.152 0.000 1.136 108 T CB -0.190 68.621 68.868 -0.096 0.000 0.874 108 T HN 0.301 nan 8.240 nan 0.000 0.466 109 L N 0.614 121.682 121.223 -0.259 0.000 2.044 109 L HA 0.020 4.360 4.340 0.000 0.000 0.205 109 L C 3.119 179.683 176.870 -0.511 0.000 1.075 109 L CA 1.077 55.761 54.840 -0.261 0.000 0.747 109 L CB -0.780 41.264 42.059 -0.025 0.000 0.903 109 L HN 0.224 nan 8.230 nan 0.000 0.435 110 A N 0.364 122.584 122.820 -1.000 0.000 1.917 110 A HA -0.257 4.063 4.320 0.000 0.000 0.219 110 A C 2.394 179.622 177.584 -0.594 0.000 1.182 110 A CA 2.139 53.394 52.037 -1.303 0.000 0.633 110 A CB -0.710 17.561 19.000 -1.216 0.000 0.819 110 A HN 0.439 nan 8.150 nan 0.000 0.448 111 A N -2.303 120.228 122.820 -0.480 0.000 2.119 111 A HA 0.083 4.403 4.320 0.000 0.000 0.216 111 A C 1.766 179.007 177.584 -0.572 0.000 1.152 111 A CA 1.511 53.285 52.037 -0.439 0.000 0.708 111 A CB -0.515 18.239 19.000 -0.411 0.000 0.805 111 A HN 0.697 nan 8.150 nan 0.000 0.460 112 H N -1.540 117.297 119.070 -0.389 0.000 2.681 112 H HA 0.395 4.951 4.556 0.000 0.000 0.268 112 H C -0.029 175.156 175.328 -0.238 0.000 0.967 112 H CA 0.457 56.274 56.048 -0.385 0.000 1.233 112 H CB 0.460 29.764 29.762 -0.764 0.000 1.445 112 H HN 0.273 nan 8.280 nan 0.000 0.494 113 L N 2.647 123.814 121.223 -0.093 0.000 2.581 113 L HA 0.243 4.583 4.340 0.000 0.000 0.241 113 L C -1.737 175.144 176.870 0.018 0.000 1.265 113 L CA -1.298 53.536 54.840 -0.010 0.000 0.954 113 L CB 1.472 43.564 42.059 0.054 0.000 1.269 113 L HN 0.077 nan 8.230 nan 0.000 0.475 114 P HA -0.280 nan 4.420 nan 0.000 0.215 114 P C 1.416 178.749 177.300 0.055 0.000 1.157 114 P CA 1.920 65.022 63.100 0.004 0.000 0.874 114 P CB 0.540 32.221 31.700 -0.031 0.000 0.790 115 A N 0.498 123.343 122.820 0.042 0.000 1.873 115 A HA -0.178 4.142 4.320 0.000 0.000 0.215 115 A C 2.216 179.841 177.584 0.069 0.000 1.186 115 A CA 1.757 53.822 52.037 0.047 0.000 0.616 115 A CB -1.028 17.990 19.000 0.030 0.000 0.823 115 A HN 0.125 nan 8.150 nan 0.000 0.442 116 E N -0.392 119.859 120.200 0.086 0.000 2.077 116 E HA -0.125 4.225 4.350 0.000 0.000 0.193 116 E C 0.830 177.509 176.600 0.132 0.000 0.989 116 E CA 0.422 56.881 56.400 0.099 0.000 0.800 116 E CB -0.769 28.998 29.700 0.111 0.000 0.746 116 E HN 0.554 nan 8.360 nan 0.000 0.452 117 F N 3.054 123.009 119.950 0.008 0.000 2.591 117 F HA 0.021 4.548 4.527 0.000 0.000 0.378 117 F C 0.114 175.933 175.800 0.032 0.000 1.181 117 F CA 0.273 58.279 58.000 0.010 0.000 1.340 117 F CB -0.428 38.552 39.000 -0.033 0.000 1.749 117 F HN -0.277 nan 8.300 nan 0.000 0.662 118 T N 3.530 118.028 114.554 -0.093 0.000 2.828 118 T HA 0.088 4.438 4.350 0.000 0.000 0.290 118 T C -1.169 173.433 174.700 -0.163 0.000 1.019 118 T CA -0.971 61.082 62.100 -0.079 0.000 1.031 118 T CB 1.292 70.133 68.868 -0.045 0.000 1.001 118 T HN 0.138 nan 8.240 nan 0.000 0.531 119 P HA -0.122 nan 4.420 nan 0.000 0.214 119 P C 1.393 178.624 177.300 -0.115 0.000 1.163 119 P CA 1.335 64.389 63.100 -0.077 0.000 0.889 119 P CB -0.095 31.581 31.700 -0.039 0.000 0.790 120 A N -0.714 122.055 122.820 -0.085 0.000 1.917 120 A HA -0.200 4.120 4.320 0.000 0.000 0.219 120 A C 2.359 179.895 177.584 -0.080 0.000 1.182 120 A CA 2.247 54.242 52.037 -0.071 0.000 0.633 120 A CB -1.770 17.203 19.000 -0.045 0.000 0.819 120 A HN 0.083 nan 8.150 nan 0.000 0.448 121 V N -0.848 119.001 119.914 -0.108 0.000 2.719 121 V HA -0.208 3.913 4.120 0.000 0.000 0.252 121 V C 2.305 178.303 176.094 -0.160 0.000 1.065 121 V CA 1.936 64.174 62.300 -0.104 0.000 1.086 121 V CB -0.997 30.778 31.823 -0.079 0.000 0.700 121 V HN 0.857 nan 8.190 nan 0.000 0.467 122 H N 0.295 119.070 119.070 -0.491 0.000 2.353 122 H HA -0.151 4.405 4.556 0.000 0.000 0.300 122 H C 2.252 177.469 175.328 -0.185 0.000 1.090 122 H CA 1.303 56.983 56.048 -0.613 0.000 1.327 122 H CB 0.184 29.520 29.762 -0.709 0.000 1.383 122 H HN 0.426 nan 8.280 nan 0.000 0.508 123 A N 0.325 123.100 122.820 -0.075 0.000 1.845 123 A HA -0.182 4.138 4.320 0.000 0.000 0.215 123 A C 2.594 180.183 177.584 0.008 0.000 1.195 123 A CA 1.901 53.894 52.037 -0.073 0.000 0.616 123 A CB -0.928 18.015 19.000 -0.096 0.000 0.832 123 A HN 0.514 nan 8.150 nan 0.000 0.443 124 S N 0.061 115.770 115.700 0.015 0.000 2.382 124 S HA -0.111 4.359 4.470 0.000 0.000 0.228 124 S C 1.812 176.486 174.600 0.123 0.000 1.027 124 S CA 1.522 59.752 58.200 0.051 0.000 0.991 124 S CB -0.507 62.706 63.200 0.022 0.000 0.823 124 S HN 0.439 nan 8.310 nan 0.000 0.469 125 L N 1.155 122.464 121.223 0.143 0.000 2.093 125 L HA -0.136 4.204 4.340 0.000 0.000 0.208 125 L C 2.379 179.409 176.870 0.267 0.000 1.085 125 L CA 1.307 56.291 54.840 0.241 0.000 0.755 125 L CB -0.459 41.761 42.059 0.268 0.000 0.904 125 L HN 0.225 nan 8.230 nan 0.000 0.435 126 D N -0.095 120.433 120.400 0.213 0.000 2.144 126 D HA -0.163 4.477 4.640 0.000 0.000 0.200 126 D C 2.156 178.522 176.300 0.110 0.000 0.978 126 D CA 1.230 55.333 54.000 0.173 0.000 0.833 126 D CB 0.221 41.121 40.800 0.167 0.000 0.961 126 D HN 0.119 nan 8.370 nan 0.000 0.470 127 K N -0.675 119.786 120.400 0.102 0.000 1.984 127 K HA -0.116 4.205 4.320 0.000 0.000 0.209 127 K C 2.058 178.707 176.600 0.082 0.000 1.046 127 K CA 0.977 57.307 56.287 0.071 0.000 0.934 127 K CB -0.463 32.075 32.500 0.063 0.000 0.717 127 K HN 0.121 nan 8.250 nan 0.000 0.438 128 F N 2.120 122.063 119.950 -0.012 0.000 2.085 128 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 128 F C 1.766 177.540 175.800 -0.042 0.000 1.096 128 F CA 1.607 59.587 58.000 -0.034 0.000 1.227 128 F CB -0.348 38.628 39.000 -0.040 0.000 0.983 128 F HN -0.067 nan 8.300 nan 0.000 0.482 129 L N -0.619 120.517 121.223 -0.146 0.000 2.156 129 L HA -0.097 4.243 4.340 0.000 0.000 0.208 129 L C 2.691 179.450 176.870 -0.185 0.000 1.095 129 L CA 0.923 55.633 54.840 -0.216 0.000 0.770 129 L CB -0.961 41.099 42.059 0.002 0.000 0.914 129 L HN 0.253 nan 8.230 nan 0.000 0.439 130 A N -0.560 122.192 122.820 -0.114 0.000 1.873 130 A HA -0.157 4.163 4.320 0.000 0.000 0.215 130 A C 2.494 179.976 177.584 -0.170 0.000 1.186 130 A CA 1.844 53.818 52.037 -0.106 0.000 0.616 130 A CB -0.586 18.383 19.000 -0.051 0.000 0.823 130 A HN 0.359 nan 8.150 nan 0.000 0.442 131 S N -0.005 115.579 115.700 -0.194 0.000 2.359 131 S HA -0.164 4.306 4.470 0.000 0.000 0.224 131 S C 1.893 176.309 174.600 -0.306 0.000 1.035 131 S CA 1.545 59.614 58.200 -0.217 0.000 1.018 131 S CB -0.711 62.388 63.200 -0.167 0.000 0.876 131 S HN 0.344 nan 8.310 nan 0.000 0.448 132 V N 2.076 121.710 119.914 -0.468 0.000 2.255 132 V HA -0.205 3.916 4.120 0.000 0.000 0.247 132 V C 2.489 178.375 176.094 -0.348 0.000 1.051 132 V CA 2.157 64.190 62.300 -0.446 0.000 1.018 132 V CB -1.162 30.320 31.823 -0.569 0.000 0.641 132 V HN 0.456 nan 8.190 nan 0.000 0.445 133 S N -0.310 115.200 115.700 -0.316 0.000 2.400 133 S HA -0.216 4.255 4.470 0.000 0.000 0.232 133 S C 2.030 176.350 174.600 -0.466 0.000 1.025 133 S CA 1.900 59.858 58.200 -0.403 0.000 0.993 133 S CB -0.500 62.575 63.200 -0.209 0.000 0.808 133 S HN 0.709 nan 8.310 nan 0.000 0.478 134 T N 2.047 116.411 114.554 -0.316 0.000 2.746 134 T HA -0.047 4.303 4.350 0.000 0.000 0.267 134 T C 1.947 176.490 174.700 -0.261 0.000 1.039 134 T CA 1.158 63.099 62.100 -0.265 0.000 1.142 134 T CB -0.384 68.375 68.868 -0.182 0.000 0.866 134 T HN 0.202 nan 8.240 nan 0.000 0.444 135 V N 1.611 121.374 119.914 -0.251 0.000 2.244 135 V HA -0.091 4.029 4.120 0.000 0.000 0.244 135 V C 2.537 178.490 176.094 -0.235 0.000 1.042 135 V CA 1.397 63.576 62.300 -0.203 0.000 1.006 135 V CB -0.680 31.040 31.823 -0.171 0.000 0.641 135 V HN 0.435 nan 8.190 nan 0.000 0.446 136 L N 0.745 121.759 121.223 -0.349 0.000 2.189 136 L HA -0.181 4.159 4.340 0.000 0.000 0.214 136 L C 2.430 179.089 176.870 -0.351 0.000 1.097 136 L CA 2.240 56.832 54.840 -0.413 0.000 0.764 136 L CB -0.860 40.833 42.059 -0.609 0.000 0.900 136 L HN 0.665 nan 8.230 nan 0.000 0.436 137 T N -5.610 108.646 114.554 -0.496 0.000 3.040 137 T HA -0.008 4.342 4.350 0.000 0.000 0.250 137 T C 1.850 176.448 174.700 -0.170 0.000 1.058 137 T CA 0.488 62.285 62.100 -0.505 0.000 0.988 137 T CB 0.079 68.344 68.868 -1.005 0.000 0.993 137 T HN 0.342 nan 8.240 nan 0.000 0.519 138 S N 2.194 117.815 115.700 -0.131 0.000 2.440 138 S HA -0.092 4.378 4.470 0.000 0.000 0.240 138 S C 1.617 176.237 174.600 0.032 0.000 1.014 138 S CA 0.524 58.688 58.200 -0.061 0.000 0.980 138 S CB -0.482 62.679 63.200 -0.065 0.000 0.775 138 S HN 0.483 nan 8.310 nan 0.000 0.499 139 K N -0.442 120.021 120.400 0.105 0.000 2.373 139 K HA 0.215 4.535 4.320 0.000 0.000 0.202 139 K C 0.448 177.129 176.600 0.135 0.000 1.025 139 K CA -0.161 56.203 56.287 0.129 0.000 1.115 139 K CB -0.159 32.426 32.500 0.142 0.000 0.858 139 K HN 0.382 nan 8.250 nan 0.000 0.525 140 Y N 2.326 122.579 120.300 -0.079 0.000 2.256 140 Y HA -0.217 4.334 4.550 0.001 0.000 0.288 140 Y C 1.273 177.159 175.900 -0.023 0.000 1.155 140 Y CA 1.126 59.170 58.100 -0.093 0.000 1.203 140 Y CB 0.091 38.509 38.460 -0.070 0.000 0.980 140 Y HN 0.191 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.592 120.500 0.154 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.163 56.100 0.106 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535