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 1y7c_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 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 5.205 126.445 121.223 0.029 0.000 2.418 2 L HA 0.362 4.707 4.340 0.008 0.000 0.274 2 L C 1.053 177.935 176.870 0.020 0.000 1.135 2 L CA 0.445 55.308 54.840 0.039 0.000 0.870 2 L CB 1.270 43.370 42.059 0.069 0.000 1.154 2 L HN 0.854 nan 8.230 nan 0.000 0.462 3 S N 3.823 119.531 115.700 0.013 0.000 2.655 3 S HA 0.368 4.843 4.470 0.008 0.000 0.265 3 S C -1.851 172.749 174.600 0.001 0.000 1.240 3 S CA -1.227 56.976 58.200 0.005 0.000 0.986 3 S CB 1.249 64.449 63.200 0.001 0.000 0.985 3 S HN 0.393 nan 8.310 nan 0.000 0.562 4 P HA 0.076 nan 4.420 nan 0.000 0.219 4 P C 1.451 178.744 177.300 -0.011 0.000 1.150 4 P CA 1.551 64.647 63.100 -0.007 0.000 0.814 4 P CB -0.272 31.424 31.700 -0.006 0.000 0.787 5 A N 0.087 122.901 122.820 -0.010 0.000 1.902 5 A HA -0.209 4.115 4.320 0.008 0.000 0.217 5 A C 2.044 179.619 177.584 -0.015 0.000 1.181 5 A CA 1.939 53.969 52.037 -0.012 0.000 0.623 5 A CB -1.425 17.569 19.000 -0.010 0.000 0.818 5 A HN 0.066 nan 8.150 nan 0.000 0.443 6 D N 0.044 120.437 120.400 -0.011 0.000 2.092 6 D HA -0.149 4.496 4.640 0.008 0.000 0.193 6 D C 1.945 178.224 176.300 -0.035 0.000 0.994 6 D CA 1.578 55.572 54.000 -0.010 0.000 0.828 6 D CB -0.306 40.501 40.800 0.012 0.000 0.963 6 D HN 0.517 nan 8.370 nan 0.000 0.450 7 K N 0.064 120.445 120.400 -0.033 0.000 2.103 7 K HA -0.089 4.235 4.320 0.008 0.000 0.207 7 K C 2.199 178.757 176.600 -0.070 0.000 1.048 7 K CA 1.169 57.419 56.287 -0.062 0.000 0.930 7 K CB -0.273 32.205 32.500 -0.037 0.000 0.716 7 K HN 0.067 nan 8.250 nan 0.000 0.444 8 T N 1.520 116.048 114.554 -0.042 0.000 2.674 8 T HA -0.095 4.259 4.350 0.008 0.000 0.265 8 T C 1.607 176.289 174.700 -0.030 0.000 1.039 8 T CA 1.378 63.459 62.100 -0.032 0.000 1.150 8 T CB -0.276 68.580 68.868 -0.019 0.000 0.864 8 T HN 0.195 nan 8.240 nan 0.000 0.427 9 N N 0.966 119.648 118.700 -0.030 0.000 2.061 9 N HA -0.088 4.657 4.740 0.008 0.000 0.193 9 N C 1.941 177.435 175.510 -0.026 0.000 1.030 9 N CA 0.845 53.883 53.050 -0.020 0.000 0.856 9 N CB -0.898 37.578 38.487 -0.019 0.000 1.023 9 N HN 0.193 nan 8.380 nan 0.000 0.424 10 V N 1.352 121.213 119.914 -0.087 0.000 2.307 10 V HA -0.182 3.942 4.120 0.008 0.000 0.245 10 V C 2.181 178.210 176.094 -0.108 0.000 1.045 10 V CA 1.494 63.686 62.300 -0.180 0.000 1.024 10 V CB -0.359 31.174 31.823 -0.483 0.000 0.651 10 V HN 0.309 nan 8.190 nan 0.000 0.449 11 K N -0.092 120.249 120.400 -0.097 0.000 2.147 11 K HA -0.116 4.209 4.320 0.008 0.000 0.205 11 K C 2.247 178.872 176.600 0.041 0.000 1.049 11 K CA 1.298 57.572 56.287 -0.023 0.000 0.936 11 K CB -0.348 32.130 32.500 -0.037 0.000 0.722 11 K HN 0.492 nan 8.250 nan 0.000 0.446 12 A N 1.703 124.538 122.820 0.026 0.000 1.828 12 A HA -0.154 4.171 4.320 0.008 0.000 0.215 12 A C 2.409 180.036 177.584 0.071 0.000 1.203 12 A CA 1.972 54.032 52.037 0.038 0.000 0.614 12 A CB -1.070 17.945 19.000 0.024 0.000 0.844 12 A HN 0.314 nan 8.150 nan 0.000 0.445 13 A N -1.703 121.174 122.820 0.096 0.000 1.884 13 A HA -0.272 4.053 4.320 0.008 0.000 0.219 13 A C 2.184 179.869 177.584 0.168 0.000 1.197 13 A CA 1.722 53.846 52.037 0.145 0.000 0.637 13 A CB -1.128 17.986 19.000 0.190 0.000 0.827 13 A HN 0.839 nan 8.150 nan 0.000 0.450 14 W N 0.508 121.812 121.300 0.007 0.000 2.425 14 W HA -0.092 4.573 4.660 0.009 0.000 0.277 14 W C 2.154 178.677 176.519 0.007 0.000 1.231 14 W CA 1.229 58.580 57.345 0.011 0.000 1.248 14 W CB -0.369 29.073 29.460 -0.030 0.000 1.117 14 W HN 0.428 nan 8.180 nan 0.000 0.568 15 G N 0.769 109.623 108.800 0.089 0.000 2.418 15 G HA2 -0.268 3.696 3.960 0.008 0.000 0.217 15 G HA3 -0.268 3.696 3.960 0.008 0.000 0.217 15 G C 1.625 176.497 174.900 -0.046 0.000 1.158 15 G CA 0.700 45.812 45.100 0.020 0.000 0.771 15 G HN -0.001 nan 8.290 nan 0.000 0.545 16 K N 0.387 120.767 120.400 -0.033 0.000 2.097 16 K HA 0.008 4.333 4.320 0.008 0.000 0.206 16 K C 2.683 179.234 176.600 -0.080 0.000 1.049 16 K CA 0.583 56.855 56.287 -0.026 0.000 0.933 16 K CB -0.869 31.644 32.500 0.020 0.000 0.717 16 K HN 0.264 nan 8.250 nan 0.000 0.442 17 V N 0.491 120.277 119.914 -0.213 0.000 2.252 17 V HA -0.260 3.864 4.120 0.008 0.000 0.249 17 V C 1.853 177.728 176.094 -0.364 0.000 1.056 17 V CA 1.980 64.040 62.300 -0.400 0.000 1.022 17 V CB -1.290 29.987 31.823 -0.911 0.000 0.641 17 V HN 0.622 nan 8.190 nan 0.000 0.445 18 G N -0.078 108.514 108.800 -0.347 0.000 2.634 18 G HA2 -0.328 3.637 3.960 0.008 0.000 0.309 18 G HA3 -0.328 3.637 3.960 0.008 0.000 0.309 18 G C 1.010 175.708 174.900 -0.337 0.000 1.265 18 G CA 0.682 45.623 45.100 -0.264 0.000 0.998 18 G HN 1.371 nan 8.290 nan 0.000 0.551 19 A N -0.691 121.904 122.820 -0.375 0.000 2.259 19 A HA 0.123 4.448 4.320 0.008 0.000 0.212 19 A C 1.642 178.876 177.584 -0.583 0.000 1.178 19 A CA 2.061 53.841 52.037 -0.428 0.000 0.734 19 A CB -0.555 18.194 19.000 -0.418 0.000 0.774 19 A HN 0.713 nan 8.150 nan 0.000 0.481 20 H N -1.615 117.188 119.070 -0.446 0.000 2.622 20 H HA 0.291 4.851 4.556 0.008 0.000 0.269 20 H C 2.310 177.124 175.328 -0.856 0.000 0.977 20 H CA 0.599 56.236 56.048 -0.685 0.000 1.179 20 H CB -0.151 28.973 29.762 -1.063 0.000 1.458 20 H HN 0.525 nan 8.280 nan 0.000 0.531 21 A N 1.311 123.789 122.820 -0.571 0.000 1.940 21 A HA -0.220 4.104 4.320 0.008 0.000 0.221 21 A C 2.728 180.222 177.584 -0.150 0.000 1.190 21 A CA 2.003 53.803 52.037 -0.395 0.000 0.647 21 A CB -1.224 17.664 19.000 -0.187 0.000 0.821 21 A HN 0.465 nan 8.150 nan 0.000 0.457 22 G N -0.456 108.268 108.800 -0.127 0.000 2.421 22 G HA2 -0.216 3.748 3.960 0.008 0.000 0.216 22 G HA3 -0.216 3.748 3.960 0.008 0.000 0.216 22 G C 1.385 176.280 174.900 -0.008 0.000 1.171 22 G CA 0.982 46.059 45.100 -0.038 0.000 0.775 22 G HN 0.720 nan 8.290 nan 0.000 0.543 23 E N -0.274 119.905 120.200 -0.036 0.000 2.110 23 E HA -0.134 4.221 4.350 0.008 0.000 0.193 23 E C 2.221 178.927 176.600 0.176 0.000 0.988 23 E CA 0.937 57.372 56.400 0.058 0.000 0.804 23 E CB -0.228 29.518 29.700 0.077 0.000 0.745 23 E HN 0.520 nan 8.360 nan 0.000 0.458 24 Y N 0.842 121.080 120.300 -0.103 0.000 2.286 24 Y HA 0.050 4.605 4.550 0.008 0.000 0.293 24 Y C 2.566 178.456 175.900 -0.018 0.000 1.124 24 Y CA 0.643 58.674 58.100 -0.115 0.000 1.178 24 Y CB -1.255 37.101 38.460 -0.174 0.000 1.010 24 Y HN 0.056 nan 8.280 nan 0.000 0.536 25 G N 0.241 109.141 108.800 0.166 0.000 2.511 25 G HA2 -0.253 3.711 3.960 0.008 0.000 0.216 25 G HA3 -0.253 3.711 3.960 0.008 0.000 0.216 25 G C 2.026 176.967 174.900 0.069 0.000 1.218 25 G CA 1.669 46.838 45.100 0.115 0.000 0.788 25 G HN 0.426 nan 8.290 nan 0.000 0.560 26 A N 0.611 123.473 122.820 0.070 0.000 1.927 26 A HA -0.170 4.155 4.320 0.008 0.000 0.220 26 A C 2.199 179.820 177.584 0.063 0.000 1.185 26 A CA 2.323 54.401 52.037 0.069 0.000 0.639 26 A CB -0.567 18.473 19.000 0.066 0.000 0.820 26 A HN 0.545 nan 8.150 nan 0.000 0.451 27 E N -0.497 119.747 120.200 0.074 0.000 2.106 27 E HA -0.060 4.294 4.350 0.008 0.000 0.192 27 E C 2.136 178.745 176.600 0.015 0.000 0.984 27 E CA 0.888 57.325 56.400 0.061 0.000 0.806 27 E CB -0.246 29.489 29.700 0.058 0.000 0.750 27 E HN 0.561 nan 8.360 nan 0.000 0.458 28 A N 0.913 123.737 122.820 0.006 0.000 1.930 28 A HA -0.129 4.196 4.320 0.008 0.000 0.217 28 A C 2.154 179.672 177.584 -0.110 0.000 1.175 28 A CA 0.954 52.975 52.037 -0.027 0.000 0.627 28 A CB -0.549 18.459 19.000 0.012 0.000 0.815 28 A HN 0.285 nan 8.150 nan 0.000 0.443 29 L N -0.926 120.205 121.223 -0.154 0.000 2.027 29 L HA -0.186 4.158 4.340 0.008 0.000 0.206 29 L C 2.693 179.243 176.870 -0.534 0.000 1.074 29 L CA 1.774 56.350 54.840 -0.440 0.000 0.745 29 L CB -0.529 41.355 42.059 -0.292 0.000 0.898 29 L HN 0.548 nan 8.230 nan 0.000 0.433 30 E N 0.583 120.702 120.200 -0.135 0.000 2.118 30 E HA -0.250 4.104 4.350 0.008 0.000 0.195 30 E C 2.273 178.884 176.600 0.018 0.000 0.992 30 E CA 1.292 57.724 56.400 0.054 0.000 0.804 30 E CB 0.119 29.912 29.700 0.155 0.000 0.741 30 E HN 0.439 nan 8.360 nan 0.000 0.458 31 R N -0.226 120.257 120.500 -0.028 0.000 2.148 31 R HA -0.015 4.329 4.340 0.008 0.000 0.223 31 R C 2.424 178.731 176.300 0.011 0.000 1.088 31 R CA 1.033 57.126 56.100 -0.011 0.000 0.985 31 R CB -0.228 30.062 30.300 -0.017 0.000 0.880 31 R HN 0.289 nan 8.270 nan 0.000 0.451 32 M N 0.211 119.787 119.600 -0.039 0.000 2.123 32 M HA -0.089 4.396 4.480 0.008 0.000 0.263 32 M C 1.208 177.605 176.300 0.160 0.000 1.069 32 M CA 1.659 57.020 55.300 0.102 0.000 1.133 32 M CB 0.060 32.605 32.600 -0.093 0.000 1.356 32 M HN 0.009 nan 8.290 nan 0.000 0.415 33 F N 0.883 120.888 119.950 0.092 0.000 2.126 33 F HA -0.208 4.323 4.527 0.007 0.000 0.299 33 F C 2.172 177.993 175.800 0.034 0.000 1.096 33 F CA 1.328 59.360 58.000 0.054 0.000 1.255 33 F CB -1.266 37.736 39.000 0.002 0.000 0.997 33 F HN 0.144 nan 8.300 nan 0.000 0.479 34 L N -1.191 120.137 121.223 0.174 0.000 2.072 34 L HA -0.152 4.192 4.340 0.008 0.000 0.205 34 L C 2.346 179.180 176.870 -0.061 0.000 1.079 34 L CA 1.247 56.118 54.840 0.053 0.000 0.752 34 L CB -0.583 41.496 42.059 0.033 0.000 0.906 34 L HN 0.045 nan 8.230 nan 0.000 0.436 35 S N -0.909 114.684 115.700 -0.179 0.000 2.406 35 S HA 0.069 4.544 4.470 0.008 0.000 0.224 35 S C 0.326 174.462 174.600 -0.774 0.000 1.030 35 S CA 0.611 58.471 58.200 -0.568 0.000 0.958 35 S CB 0.064 62.727 63.200 -0.894 0.000 0.811 35 S HN 0.198 nan 8.310 nan 0.000 0.489 36 F N 1.556 121.560 119.950 0.089 0.000 2.686 36 F HA 0.376 4.908 4.527 0.008 0.000 0.365 36 F C -2.152 173.727 175.800 0.132 0.000 1.196 36 F CA -2.188 55.869 58.000 0.094 0.000 1.198 36 F CB 1.279 40.329 39.000 0.085 0.000 1.454 36 F HN -0.051 nan 8.300 nan 0.000 0.539 37 P HA -0.145 nan 4.420 nan 0.000 0.225 37 P C 1.547 178.958 177.300 0.185 0.000 1.148 37 P CA 1.358 64.566 63.100 0.179 0.000 0.779 37 P CB -0.183 31.578 31.700 0.101 0.000 0.780 38 T N -2.716 111.957 114.554 0.198 0.000 2.929 38 T HA -0.136 4.218 4.350 0.008 0.000 0.271 38 T C 1.757 176.597 174.700 0.234 0.000 1.085 38 T CA 1.945 64.146 62.100 0.168 0.000 1.125 38 T CB -1.799 67.163 68.868 0.158 0.000 0.874 38 T HN 0.258 nan 8.240 nan 0.000 0.494 39 T N 0.159 114.912 114.554 0.332 0.000 2.962 39 T HA 0.038 4.393 4.350 0.008 0.000 0.270 39 T C 1.775 176.820 174.700 0.576 0.000 1.088 39 T CA 0.571 62.950 62.100 0.465 0.000 1.127 39 T CB -0.452 68.656 68.868 0.400 0.000 0.883 39 T HN 0.451 nan 8.240 nan 0.000 0.493 40 K N 1.365 121.999 120.400 0.389 0.000 2.362 40 K HA -0.042 4.282 4.320 0.008 0.000 0.200 40 K C 2.600 179.300 176.600 0.167 0.000 1.046 40 K CA 1.455 57.878 56.287 0.226 0.000 0.952 40 K CB -0.492 32.025 32.500 0.029 0.000 0.753 40 K HN 0.692 nan 8.250 nan 0.000 0.466 41 T N -1.559 113.034 114.554 0.065 0.000 2.946 41 T HA -0.170 4.185 4.350 0.008 0.000 0.271 41 T C 1.461 176.004 174.700 -0.261 0.000 1.104 41 T CA 0.956 62.965 62.100 -0.152 0.000 1.114 41 T CB -0.338 68.366 68.868 -0.274 0.000 0.867 41 T HN 0.210 nan 8.240 nan 0.000 0.513 42 Y N -0.121 120.196 120.300 0.027 0.000 2.466 42 Y HA 0.427 4.982 4.550 0.008 0.000 0.272 42 Y C 0.477 176.057 175.900 -0.533 0.000 1.169 42 Y CA -0.851 57.094 58.100 -0.260 0.000 1.285 42 Y CB 0.105 38.331 38.460 -0.389 0.000 1.078 42 Y HN 0.254 nan 8.280 nan 0.000 0.523 43 F N -0.180 119.747 119.950 -0.039 0.000 2.818 43 F HA 0.335 4.867 4.527 0.008 0.000 0.369 43 F C -1.685 174.059 175.800 -0.093 0.000 1.327 43 F CA -2.283 55.571 58.000 -0.243 0.000 1.211 43 F CB 0.350 39.015 39.000 -0.558 0.000 1.036 43 F HN -0.126 nan 8.300 nan 0.000 0.510 44 P HA -0.229 nan 4.420 nan 0.000 0.218 44 P C 1.118 178.554 177.300 0.226 0.000 1.146 44 P CA 1.776 64.965 63.100 0.147 0.000 0.813 44 P CB -0.166 31.582 31.700 0.081 0.000 0.778 45 H N -2.779 116.366 119.070 0.125 0.000 2.539 45 H HA 0.252 4.813 4.556 0.007 0.000 0.267 45 H C 0.459 175.995 175.328 0.347 0.000 0.982 45 H CA -0.668 55.495 56.048 0.191 0.000 1.146 45 H CB -1.264 28.611 29.762 0.189 0.000 1.382 45 H HN 0.151 nan 8.280 nan 0.000 0.577 46 F N 1.170 120.991 119.950 -0.215 0.000 2.440 46 F HA 0.201 4.732 4.527 0.006 0.000 0.328 46 F C 0.336 176.061 175.800 -0.125 0.000 1.070 46 F CA -1.406 56.463 58.000 -0.218 0.000 1.011 46 F CB 1.578 40.432 39.000 -0.243 0.000 1.226 46 F HN -0.028 nan 8.300 nan 0.000 0.491 47 D N 2.806 123.203 120.400 -0.004 0.000 2.411 47 D HA 0.182 4.826 4.640 0.008 0.000 0.225 47 D C 0.255 176.539 176.300 -0.027 0.000 1.156 47 D CA 0.025 54.008 54.000 -0.029 0.000 0.874 47 D CB 0.445 41.210 40.800 -0.059 0.000 1.034 47 D HN 0.417 nan 8.370 nan 0.000 0.502 48 L N 2.455 123.645 121.223 -0.056 0.000 2.627 48 L HA 0.077 4.422 4.340 0.008 0.000 0.232 48 L C 1.046 177.903 176.870 -0.022 0.000 1.150 48 L CA -0.251 54.518 54.840 -0.119 0.000 0.917 48 L CB -0.773 41.076 42.059 -0.350 0.000 1.104 48 L HN 0.308 nan 8.230 nan 0.000 0.445 49 S N -1.705 113.995 115.700 0.001 0.000 2.579 49 S HA 0.012 4.486 4.470 0.008 0.000 0.275 49 S C 0.067 174.710 174.600 0.071 0.000 1.345 49 S CA -0.548 57.676 58.200 0.040 0.000 1.031 49 S CB 0.575 63.790 63.200 0.024 0.000 0.892 49 S HN 0.327 nan 8.310 nan 0.000 0.529 50 H N 1.003 120.092 119.070 0.031 0.000 3.034 50 H HA 0.377 4.937 4.556 0.008 0.000 0.324 50 H C 1.575 176.921 175.328 0.030 0.000 1.015 50 H CA 1.476 57.548 56.048 0.040 0.000 1.429 50 H CB -0.300 29.481 29.762 0.031 0.000 1.429 50 H HN 1.224 nan 8.280 nan 0.000 0.585 51 G N 3.398 111.808 108.800 -0.651 0.000 2.148 51 G HA2 -0.314 3.651 3.960 0.008 0.000 0.254 51 G HA3 -0.314 3.651 3.960 0.008 0.000 0.254 51 G C 0.358 175.143 174.900 -0.193 0.000 0.981 51 G CA 0.478 45.284 45.100 -0.490 0.000 0.670 51 G HN 1.096 nan 8.290 nan 0.000 0.528 52 S N -0.157 115.470 115.700 -0.121 0.000 2.549 52 S HA 0.604 5.078 4.470 0.008 0.000 0.286 52 S C 1.757 176.309 174.600 -0.079 0.000 1.314 52 S CA 0.592 58.745 58.200 -0.079 0.000 1.062 52 S CB 1.614 64.781 63.200 -0.055 0.000 0.865 52 S HN 1.749 nan 8.310 nan 0.000 0.498 53 A N 3.358 126.125 122.820 -0.089 0.000 2.015 53 A HA -0.068 4.257 4.320 0.008 0.000 0.219 53 A C 2.290 179.803 177.584 -0.119 0.000 1.163 53 A CA 1.371 53.358 52.037 -0.083 0.000 0.646 53 A CB -0.717 18.239 19.000 -0.074 0.000 0.806 53 A HN 0.952 nan 8.150 nan 0.000 0.448 54 Q N -0.641 119.030 119.800 -0.215 0.000 2.079 54 Q HA -0.104 4.241 4.340 0.008 0.000 0.200 54 Q C 2.115 177.983 176.000 -0.221 0.000 0.974 54 Q CA 1.634 57.162 55.803 -0.457 0.000 0.840 54 Q CB -0.218 27.965 28.738 -0.925 0.000 0.898 54 Q HN 0.496 nan 8.270 nan 0.000 0.430 55 V N 1.045 120.940 119.914 -0.031 0.000 2.427 55 V HA -0.263 3.861 4.120 0.008 0.000 0.248 55 V C 2.066 178.257 176.094 0.163 0.000 1.051 55 V CA 1.690 64.109 62.300 0.198 0.000 1.048 55 V CB -0.366 31.584 31.823 0.212 0.000 0.666 55 V HN 0.281 nan 8.190 nan 0.000 0.456 56 K N 0.066 120.504 120.400 0.063 0.000 2.002 56 K HA -0.108 4.216 4.320 0.008 0.000 0.209 56 K C 2.286 178.926 176.600 0.068 0.000 1.048 56 K CA 1.504 57.819 56.287 0.047 0.000 0.930 56 K CB -0.755 31.746 32.500 0.002 0.000 0.714 56 K HN 0.533 nan 8.250 nan 0.000 0.438 57 G N 0.290 109.125 108.800 0.058 0.000 2.446 57 G HA2 -0.327 3.637 3.960 0.008 0.000 0.217 57 G HA3 -0.327 3.637 3.960 0.008 0.000 0.217 57 G C 1.336 176.332 174.900 0.160 0.000 1.168 57 G CA 1.500 46.647 45.100 0.079 0.000 0.771 57 G HN 0.385 nan 8.290 nan 0.000 0.551 58 H N 0.843 120.008 119.070 0.157 0.000 2.421 58 H HA 0.028 4.588 4.556 0.006 0.000 0.298 58 H C 2.620 178.064 175.328 0.194 0.000 1.087 58 H CA 1.719 57.925 56.048 0.263 0.000 1.330 58 H CB -0.525 29.535 29.762 0.497 0.000 1.388 58 H HN 0.238 nan 8.280 nan 0.000 0.526 59 G N 0.493 109.341 108.800 0.079 0.000 2.402 59 G HA2 -0.261 3.704 3.960 0.008 0.000 0.216 59 G HA3 -0.261 3.704 3.960 0.008 0.000 0.216 59 G C 1.739 176.642 174.900 0.004 0.000 1.162 59 G CA 0.592 45.698 45.100 0.009 0.000 0.777 59 G HN 0.364 nan 8.290 nan 0.000 0.539 60 K N 0.564 120.982 120.400 0.030 0.000 2.009 60 K HA -0.137 4.188 4.320 0.008 0.000 0.210 60 K C 2.548 179.171 176.600 0.038 0.000 1.049 60 K CA 1.607 57.915 56.287 0.035 0.000 0.929 60 K CB -0.234 32.289 32.500 0.038 0.000 0.714 60 K HN 0.187 nan 8.250 nan 0.000 0.440 61 K N 0.099 120.517 120.400 0.029 0.000 2.044 61 K HA -0.159 4.165 4.320 0.008 0.000 0.210 61 K C 2.047 178.654 176.600 0.011 0.000 1.049 61 K CA 1.806 58.116 56.287 0.038 0.000 0.927 61 K CB -0.166 32.383 32.500 0.082 0.000 0.713 61 K HN -0.009 nan 8.250 nan 0.000 0.443 62 V N 0.894 120.763 119.914 -0.076 0.000 2.358 62 V HA -0.252 3.873 4.120 0.008 0.000 0.246 62 V C 2.267 178.394 176.094 0.056 0.000 1.047 62 V CA 1.983 64.259 62.300 -0.040 0.000 1.035 62 V CB -0.733 31.015 31.823 -0.126 0.000 0.658 62 V HN 0.401 nan 8.190 nan 0.000 0.452 63 A N 0.192 123.073 122.820 0.103 0.000 1.858 63 A HA -0.272 4.053 4.320 0.008 0.000 0.216 63 A C 1.986 179.715 177.584 0.243 0.000 1.190 63 A CA 2.167 54.355 52.037 0.251 0.000 0.617 63 A CB -0.800 18.327 19.000 0.212 0.000 0.827 63 A HN 0.515 nan 8.150 nan 0.000 0.443 64 D N 0.030 120.521 120.400 0.152 0.000 2.133 64 D HA -0.106 4.539 4.640 0.008 0.000 0.195 64 D C 2.154 178.519 176.300 0.109 0.000 0.997 64 D CA 1.696 55.775 54.000 0.131 0.000 0.840 64 D CB -0.394 40.460 40.800 0.090 0.000 0.947 64 D HN 0.445 nan 8.370 nan 0.000 0.452 65 A N 0.218 123.084 122.820 0.077 0.000 1.930 65 A HA -0.078 4.247 4.320 0.008 0.000 0.217 65 A C 2.329 179.920 177.584 0.010 0.000 1.175 65 A CA 0.698 52.761 52.037 0.043 0.000 0.627 65 A CB -0.614 18.407 19.000 0.035 0.000 0.815 65 A HN 0.212 nan 8.150 nan 0.000 0.443 66 L N -0.725 120.490 121.223 -0.013 0.000 2.046 66 L HA -0.167 4.177 4.340 0.008 0.000 0.208 66 L C 2.805 179.539 176.870 -0.226 0.000 1.077 66 L CA 1.811 56.549 54.840 -0.170 0.000 0.747 66 L CB -0.976 40.909 42.059 -0.291 0.000 0.896 66 L HN 0.363 nan 8.230 nan 0.000 0.432 67 T N -0.535 113.995 114.554 -0.040 0.000 2.622 67 T HA -0.236 4.119 4.350 0.008 0.000 0.266 67 T C 1.655 176.411 174.700 0.094 0.000 1.047 67 T CA 2.012 64.178 62.100 0.111 0.000 1.159 67 T CB -0.399 68.668 68.868 0.332 0.000 0.863 67 T HN 0.307 nan 8.240 nan 0.000 0.422 68 N N 1.228 120.000 118.700 0.119 0.000 2.205 68 N HA -0.073 4.672 4.740 0.008 0.000 0.186 68 N C 1.772 177.425 175.510 0.239 0.000 1.015 68 N CA 1.399 54.557 53.050 0.181 0.000 0.862 68 N CB -0.335 38.208 38.487 0.093 0.000 0.986 68 N HN 0.380 nan 8.380 nan 0.000 0.429 69 A N -0.371 122.523 122.820 0.122 0.000 1.929 69 A HA 0.011 4.336 4.320 0.008 0.000 0.216 69 A C 2.327 180.035 177.584 0.206 0.000 1.176 69 A CA 1.254 53.382 52.037 0.151 0.000 0.628 69 A CB -0.618 18.428 19.000 0.077 0.000 0.816 69 A HN 0.176 nan 8.150 nan 0.000 0.444 70 V N -0.034 119.927 119.914 0.079 0.000 2.358 70 V HA -0.206 3.919 4.120 0.008 0.000 0.246 70 V C 3.012 179.089 176.094 -0.028 0.000 1.047 70 V CA 1.760 64.007 62.300 -0.089 0.000 1.035 70 V CB -1.209 30.453 31.823 -0.269 0.000 0.658 70 V HN 0.577 nan 8.190 nan 0.000 0.452 71 A N -0.407 122.422 122.820 0.015 0.000 2.019 71 A HA -0.196 4.128 4.320 0.008 0.000 0.219 71 A C 1.488 178.878 177.584 -0.325 0.000 1.164 71 A CA 1.760 53.733 52.037 -0.107 0.000 0.644 71 A CB -0.553 18.402 19.000 -0.075 0.000 0.805 71 A HN 0.761 nan 8.150 nan 0.000 0.449 72 H N -2.082 117.001 119.070 0.021 0.000 2.505 72 H HA 0.332 4.895 4.556 0.012 0.000 0.260 72 H C 0.925 176.273 175.328 0.033 0.000 1.168 72 H CA -0.017 56.044 56.048 0.022 0.000 0.945 72 H CB 0.164 29.938 29.762 0.019 0.000 1.800 72 H HN 0.107 nan 8.280 nan 0.000 0.586 73 V N 0.059 120.033 119.914 0.100 0.000 2.720 73 V HA -0.203 3.921 4.120 0.008 0.000 0.256 73 V C 1.195 177.339 176.094 0.083 0.000 1.082 73 V CA 2.015 64.382 62.300 0.111 0.000 1.101 73 V CB 0.051 31.904 31.823 0.050 0.000 0.693 73 V HN 0.527 nan 8.190 nan 0.000 0.479 74 D N -0.559 119.876 120.400 0.058 0.000 2.333 74 D HA 0.023 4.667 4.640 0.008 0.000 0.208 74 D C 0.757 177.088 176.300 0.051 0.000 0.984 74 D CA 0.876 54.901 54.000 0.041 0.000 0.873 74 D CB 0.302 41.115 40.800 0.021 0.000 0.935 74 D HN 0.554 nan 8.370 nan 0.000 0.521 75 D N -0.486 119.963 120.400 0.080 0.000 2.940 75 D HA 0.141 4.785 4.640 0.008 0.000 0.366 75 D C 1.487 177.827 176.300 0.066 0.000 1.446 75 D CA -0.082 53.962 54.000 0.074 0.000 0.780 75 D CB 0.080 40.944 40.800 0.107 0.000 1.206 75 D HN -0.160 nan 8.370 nan 0.000 0.454 76 M N 0.144 119.776 119.600 0.052 0.000 2.073 76 M HA -0.074 4.411 4.480 0.008 0.000 0.258 76 M C -0.759 175.527 176.300 -0.023 0.000 1.070 76 M CA 1.901 57.212 55.300 0.019 0.000 1.103 76 M CB -1.286 31.315 32.600 0.002 0.000 1.321 76 M HN 0.085 nan 8.290 nan 0.000 0.405 77 P HA -0.155 nan 4.420 nan 0.000 0.217 77 P C 0.588 177.869 177.300 -0.032 0.000 1.151 77 P CA 1.572 64.650 63.100 -0.037 0.000 0.849 77 P CB -0.177 31.506 31.700 -0.029 0.000 0.787 78 N N -1.396 117.291 118.700 -0.023 0.000 2.251 78 N HA 0.025 4.770 4.740 0.008 0.000 0.181 78 N C 1.719 177.191 175.510 -0.064 0.000 1.019 78 N CA 0.919 53.952 53.050 -0.028 0.000 0.862 78 N CB -0.652 37.829 38.487 -0.009 0.000 0.992 78 N HN -0.045 nan 8.380 nan 0.000 0.429 79 A N 0.245 123.010 122.820 -0.092 0.000 2.019 79 A HA -0.003 4.321 4.320 0.008 0.000 0.219 79 A C 1.306 178.812 177.584 -0.131 0.000 1.164 79 A CA 1.027 52.938 52.037 -0.209 0.000 0.644 79 A CB -0.388 18.418 19.000 -0.323 0.000 0.805 79 A HN 0.263 nan 8.150 nan 0.000 0.449 80 L N 0.250 121.425 121.223 -0.081 0.000 2.965 80 L HA 0.095 4.440 4.340 0.008 0.000 0.254 80 L C 2.081 178.929 176.870 -0.037 0.000 1.220 80 L CA 0.454 55.259 54.840 -0.060 0.000 1.023 80 L CB -0.056 41.959 42.059 -0.073 0.000 1.355 80 L HN 0.441 nan 8.230 nan 0.000 0.545 81 S N 1.265 116.947 115.700 -0.031 0.000 2.369 81 S HA -0.332 4.143 4.470 0.008 0.000 0.225 81 S C 2.217 176.823 174.600 0.010 0.000 1.043 81 S CA 1.467 59.660 58.200 -0.011 0.000 1.074 81 S CB -0.389 62.807 63.200 -0.007 0.000 0.962 81 S HN 0.426 nan 8.310 nan 0.000 0.433 82 A N 1.641 124.471 122.820 0.016 0.000 1.883 82 A HA 0.042 4.366 4.320 0.008 0.000 0.217 82 A C 2.365 179.987 177.584 0.064 0.000 1.186 82 A CA 1.753 53.812 52.037 0.037 0.000 0.624 82 A CB -0.995 18.024 19.000 0.031 0.000 0.822 82 A HN 0.509 nan 8.150 nan 0.000 0.444 83 L N -0.155 121.108 121.223 0.068 0.000 2.093 83 L HA -0.112 4.233 4.340 0.008 0.000 0.208 83 L C 2.767 179.736 176.870 0.166 0.000 1.085 83 L CA 1.851 56.775 54.840 0.140 0.000 0.755 83 L CB -0.224 41.892 42.059 0.094 0.000 0.904 83 L HN 0.331 nan 8.230 nan 0.000 0.435 84 S N -0.832 114.898 115.700 0.051 0.000 2.402 84 S HA -0.160 4.314 4.470 0.008 0.000 0.229 84 S C 1.474 176.077 174.600 0.004 0.000 1.021 84 S CA 1.098 59.306 58.200 0.013 0.000 0.974 84 S CB -0.281 62.898 63.200 -0.036 0.000 0.800 84 S HN 0.445 nan 8.310 nan 0.000 0.484 85 D N 1.450 121.851 120.400 0.002 0.000 2.075 85 D HA -0.030 4.614 4.640 0.008 0.000 0.196 85 D C 1.996 178.268 176.300 -0.046 0.000 0.985 85 D CA 0.632 54.614 54.000 -0.030 0.000 0.834 85 D CB -0.672 40.174 40.800 0.078 0.000 0.987 85 D HN 0.189 nan 8.370 nan 0.000 0.452 86 L N 0.831 122.079 121.223 0.041 0.000 2.010 86 L HA -0.268 4.077 4.340 0.008 0.000 0.219 86 L C 2.105 178.933 176.870 -0.070 0.000 1.077 86 L CA 2.078 56.921 54.840 0.005 0.000 0.773 86 L CB -0.875 41.201 42.059 0.029 0.000 0.892 86 L HN 0.129 nan 8.230 nan 0.000 0.436 87 H N -0.700 118.366 119.070 -0.007 0.000 2.321 87 H HA 0.021 4.581 4.556 0.005 0.000 0.300 87 H C 2.143 177.370 175.328 -0.169 0.000 1.087 87 H CA 1.704 57.779 56.048 0.045 0.000 1.319 87 H CB -0.487 29.432 29.762 0.261 0.000 1.379 87 H HN 0.532 nan 8.280 nan 0.000 0.501 88 A N 0.084 122.773 122.820 -0.218 0.000 1.968 88 A HA -0.134 4.190 4.320 0.008 0.000 0.217 88 A C 1.348 178.559 177.584 -0.621 0.000 1.169 88 A CA 1.586 53.206 52.037 -0.696 0.000 0.638 88 A CB -0.110 18.508 19.000 -0.636 0.000 0.812 88 A HN 0.465 nan 8.150 nan 0.000 0.446 89 H N -1.987 116.992 119.070 -0.151 0.000 2.855 89 H HA 0.214 4.772 4.556 0.003 0.000 0.259 89 H C 1.689 176.954 175.328 -0.104 0.000 0.972 89 H CA 1.055 57.032 56.048 -0.118 0.000 1.213 89 H CB 0.330 30.052 29.762 -0.068 0.000 1.451 89 H HN 0.572 nan 8.280 nan 0.000 0.484 90 K N 0.844 121.232 120.400 -0.020 0.000 2.290 90 K HA 0.136 4.460 4.320 0.008 0.000 0.225 90 K C 1.888 178.431 176.600 -0.096 0.000 1.060 90 K CA 0.011 56.268 56.287 -0.050 0.000 0.903 90 K CB 0.202 32.673 32.500 -0.047 0.000 1.158 90 K HN -0.048 nan 8.250 nan 0.000 0.460 91 L N 1.096 122.229 121.223 -0.149 0.000 1.989 91 L HA -0.093 4.251 4.340 0.008 0.000 0.211 91 L C 0.713 177.532 176.870 -0.085 0.000 1.071 91 L CA 1.343 56.084 54.840 -0.165 0.000 0.749 91 L CB -0.518 41.346 42.059 -0.326 0.000 0.890 91 L HN 0.396 nan 8.230 nan 0.000 0.431 92 R N -0.697 119.732 120.500 -0.118 0.000 3.416 92 R HA -0.140 4.204 4.340 0.008 0.000 0.263 92 R C -0.518 175.836 176.300 0.090 0.000 1.053 92 R CA -0.143 55.883 56.100 -0.124 0.000 0.705 92 R CB -2.092 28.148 30.300 -0.100 0.000 1.124 92 R HN 0.128 nan 8.270 nan 0.000 0.444 93 V N 1.060 121.051 119.914 0.127 0.000 2.655 93 V HA -0.033 4.092 4.120 0.008 0.000 0.300 93 V C 1.265 177.500 176.094 0.236 0.000 1.044 93 V CA 0.076 62.304 62.300 -0.120 0.000 1.095 93 V CB 0.992 32.607 31.823 -0.347 0.000 0.952 93 V HN 0.201 nan 8.190 nan 0.000 0.485 94 D N 5.941 126.445 120.400 0.173 0.000 2.455 94 D HA 0.059 4.703 4.640 0.008 0.000 0.241 94 D C -1.599 174.819 176.300 0.197 0.000 1.138 94 D CA -1.300 52.855 54.000 0.258 0.000 0.877 94 D CB 1.903 42.851 40.800 0.247 0.000 1.187 94 D HN 0.251 nan 8.370 nan 0.000 0.451 95 P HA -0.161 nan 4.420 nan 0.000 0.217 95 P C 1.563 178.943 177.300 0.133 0.000 1.148 95 P CA 0.520 63.679 63.100 0.098 0.000 0.828 95 P CB 0.297 31.934 31.700 -0.106 0.000 0.783 96 V N -0.432 119.524 119.914 0.071 0.000 2.469 96 V HA -0.272 3.852 4.120 0.008 0.000 0.251 96 V C 1.683 177.773 176.094 -0.008 0.000 1.064 96 V CA 2.093 64.408 62.300 0.025 0.000 1.066 96 V CB -1.423 30.415 31.823 0.024 0.000 0.667 96 V HN 0.199 nan 8.190 nan 0.000 0.461 97 N N -0.501 118.187 118.700 -0.020 0.000 2.396 97 N HA -0.058 4.687 4.740 0.008 0.000 0.180 97 N C 1.528 176.909 175.510 -0.215 0.000 1.028 97 N CA 0.953 53.917 53.050 -0.142 0.000 0.893 97 N CB -0.253 38.096 38.487 -0.231 0.000 0.967 97 N HN 0.463 nan 8.380 nan 0.000 0.440 98 F N 1.367 121.247 119.950 -0.117 0.000 2.186 98 F HA -0.036 4.495 4.527 0.007 0.000 0.299 98 F C 1.967 177.702 175.800 -0.110 0.000 1.090 98 F CA 0.932 58.858 58.000 -0.123 0.000 1.307 98 F CB -0.061 38.840 39.000 -0.165 0.000 1.019 98 F HN -0.048 nan 8.300 nan 0.000 0.489 99 K N 0.223 120.642 120.400 0.031 0.000 2.211 99 K HA -0.093 4.232 4.320 0.008 0.000 0.203 99 K C 1.858 178.406 176.600 -0.087 0.000 1.050 99 K CA 1.035 57.308 56.287 -0.023 0.000 0.945 99 K CB -0.252 32.218 32.500 -0.049 0.000 0.732 99 K HN 0.332 nan 8.250 nan 0.000 0.451 100 L N 0.580 121.690 121.223 -0.189 0.000 2.095 100 L HA -0.055 4.289 4.340 0.008 0.000 0.204 100 L C 2.349 179.149 176.870 -0.118 0.000 1.080 100 L CA 0.622 55.253 54.840 -0.350 0.000 0.759 100 L CB -0.319 41.383 42.059 -0.596 0.000 0.914 100 L HN 0.181 nan 8.230 nan 0.000 0.439 101 L N -0.731 120.438 121.223 -0.090 0.000 2.156 101 L HA -0.133 4.212 4.340 0.008 0.000 0.208 101 L C 2.585 179.465 176.870 0.015 0.000 1.095 101 L CA 1.001 55.816 54.840 -0.043 0.000 0.770 101 L CB 0.013 42.022 42.059 -0.084 0.000 0.914 101 L HN 0.257 nan 8.230 nan 0.000 0.439 102 S N -0.951 114.768 115.700 0.032 0.000 2.348 102 S HA -0.276 4.199 4.470 0.008 0.000 0.221 102 S C 1.776 176.442 174.600 0.111 0.000 1.033 102 S CA 1.569 59.810 58.200 0.068 0.000 1.010 102 S CB -0.423 62.813 63.200 0.060 0.000 0.891 102 S HN 0.644 nan 8.310 nan 0.000 0.442 103 H N 0.515 119.605 119.070 0.033 0.000 2.353 103 H HA -0.122 4.439 4.556 0.007 0.000 0.298 103 H C 2.025 177.397 175.328 0.073 0.000 1.103 103 H CA 1.995 58.083 56.048 0.066 0.000 1.293 103 H CB -0.655 29.142 29.762 0.058 0.000 1.372 103 H HN 0.378 nan 8.280 nan 0.000 0.501 104 C N -0.083 119.224 119.300 0.012 0.000 2.432 104 C HA -0.021 4.443 4.460 0.008 0.000 0.282 104 C C 2.652 177.603 174.990 -0.064 0.000 1.388 104 C CA 0.355 59.348 59.018 -0.042 0.000 1.777 104 C CB -1.085 26.692 27.740 0.061 0.000 1.882 104 C HN 0.544 nan 8.230 nan 0.000 0.520 105 L N 0.180 121.399 121.223 -0.007 0.000 2.131 105 L HA 0.061 4.406 4.340 0.008 0.000 0.206 105 L C 2.296 179.176 176.870 0.016 0.000 1.087 105 L CA 1.564 56.433 54.840 0.049 0.000 0.767 105 L CB -0.946 41.184 42.059 0.118 0.000 0.917 105 L HN 0.291 nan 8.230 nan 0.000 0.441 106 L N -1.930 119.285 121.223 -0.014 0.000 1.976 106 L HA -0.214 4.130 4.340 0.008 0.000 0.209 106 L C 2.450 179.114 176.870 -0.344 0.000 1.071 106 L CA 1.010 55.811 54.840 -0.066 0.000 0.746 106 L CB -0.821 41.259 42.059 0.035 0.000 0.890 106 L HN 0.017 nan 8.230 nan 0.000 0.432 107 V N -0.143 119.564 119.914 -0.346 0.000 2.278 107 V HA -0.362 3.763 4.120 0.008 0.000 0.251 107 V C 2.570 178.468 176.094 -0.327 0.000 1.062 107 V CA 2.570 64.648 62.300 -0.371 0.000 1.038 107 V CB -1.038 30.570 31.823 -0.358 0.000 0.646 107 V HN 0.533 nan 8.190 nan 0.000 0.447 108 T N -0.042 114.373 114.554 -0.232 0.000 2.821 108 T HA -0.075 4.280 4.350 0.008 0.000 0.267 108 T C 1.863 176.416 174.700 -0.245 0.000 1.046 108 T CA 1.396 63.383 62.100 -0.187 0.000 1.139 108 T CB -0.233 68.567 68.868 -0.113 0.000 0.871 108 T HN 0.303 nan 8.240 nan 0.000 0.454 109 L N 0.729 121.805 121.223 -0.244 0.000 2.027 109 L HA -0.041 4.303 4.340 0.008 0.000 0.206 109 L C 3.124 179.758 176.870 -0.394 0.000 1.074 109 L CA 1.163 55.883 54.840 -0.200 0.000 0.745 109 L CB -0.771 41.297 42.059 0.014 0.000 0.898 109 L HN 0.239 nan 8.230 nan 0.000 0.433 110 A N 0.257 122.561 122.820 -0.859 0.000 1.903 110 A HA -0.288 4.037 4.320 0.008 0.000 0.219 110 A C 2.410 179.697 177.584 -0.495 0.000 1.191 110 A CA 2.183 53.573 52.037 -1.080 0.000 0.638 110 A CB -0.810 17.383 19.000 -1.346 0.000 0.823 110 A HN 0.450 nan 8.150 nan 0.000 0.451 111 A N -2.583 119.974 122.820 -0.437 0.000 2.119 111 A HA -0.050 4.275 4.320 0.008 0.000 0.217 111 A C 1.880 179.154 177.584 -0.516 0.000 1.153 111 A CA 1.342 53.126 52.037 -0.422 0.000 0.692 111 A CB -0.534 18.198 19.000 -0.447 0.000 0.799 111 A HN 0.705 nan 8.150 nan 0.000 0.458 112 H N -1.790 117.084 119.070 -0.326 0.000 2.855 112 H HA 0.329 4.890 4.556 0.008 0.000 0.259 112 H C -0.020 175.218 175.328 -0.149 0.000 0.972 112 H CA 0.311 56.181 56.048 -0.297 0.000 1.213 112 H CB 0.538 29.947 29.762 -0.588 0.000 1.451 112 H HN 0.300 nan 8.280 nan 0.000 0.484 113 L N 2.923 124.133 121.223 -0.021 0.000 2.839 113 L HA 0.196 4.540 4.340 0.008 0.000 0.259 113 L C -1.701 175.205 176.870 0.061 0.000 1.369 113 L CA -1.301 53.569 54.840 0.049 0.000 0.845 113 L CB 1.254 43.377 42.059 0.106 0.000 1.181 113 L HN -0.058 nan 8.230 nan 0.000 0.529 114 P HA -0.281 nan 4.420 nan 0.000 0.215 114 P C 1.541 178.887 177.300 0.076 0.000 1.163 114 P CA 1.956 65.075 63.100 0.032 0.000 0.894 114 P CB 0.415 32.109 31.700 -0.010 0.000 0.791 115 A N 0.047 122.901 122.820 0.057 0.000 1.902 115 A HA -0.205 4.120 4.320 0.008 0.000 0.217 115 A C 2.071 179.701 177.584 0.077 0.000 1.181 115 A CA 2.009 54.080 52.037 0.057 0.000 0.623 115 A CB -1.180 17.843 19.000 0.039 0.000 0.818 115 A HN 0.180 nan 8.150 nan 0.000 0.443 116 E N -1.308 118.951 120.200 0.098 0.000 2.299 116 E HA 0.047 4.402 4.350 0.008 0.000 0.193 116 E C 0.533 177.224 176.600 0.152 0.000 0.998 116 E CA 0.118 56.584 56.400 0.109 0.000 0.851 116 E CB -0.246 29.521 29.700 0.112 0.000 0.795 116 E HN 0.543 nan 8.360 nan 0.000 0.492 117 F N 2.758 122.723 119.950 0.024 0.000 2.668 117 F HA 0.077 4.608 4.527 0.007 0.000 0.365 117 F C 0.486 176.313 175.800 0.045 0.000 1.165 117 F CA -0.376 57.639 58.000 0.025 0.000 1.344 117 F CB -0.745 38.246 39.000 -0.015 0.000 1.658 117 F HN -0.180 nan 8.300 nan 0.000 0.620 118 T N -0.406 114.100 114.554 -0.080 0.000 2.788 118 T HA 0.237 4.592 4.350 0.008 0.000 0.287 118 T C -1.499 173.085 174.700 -0.193 0.000 1.007 118 T CA -1.537 60.515 62.100 -0.081 0.000 1.005 118 T CB 1.265 70.112 68.868 -0.036 0.000 1.012 118 T HN 0.054 nan 8.240 nan 0.000 0.530 119 P HA -0.033 nan 4.420 nan 0.000 0.215 119 P C 1.625 178.852 177.300 -0.122 0.000 1.153 119 P CA 1.633 64.673 63.100 -0.102 0.000 0.853 119 P CB -0.326 31.344 31.700 -0.051 0.000 0.788 120 A N -0.817 121.949 122.820 -0.090 0.000 1.930 120 A HA -0.114 4.211 4.320 0.008 0.000 0.217 120 A C 2.291 179.828 177.584 -0.078 0.000 1.175 120 A CA 1.526 53.519 52.037 -0.072 0.000 0.627 120 A CB -1.585 17.387 19.000 -0.046 0.000 0.815 120 A HN 0.049 nan 8.150 nan 0.000 0.443 121 V N -0.648 119.202 119.914 -0.107 0.000 2.548 121 V HA -0.232 3.893 4.120 0.008 0.000 0.249 121 V C 2.329 178.335 176.094 -0.146 0.000 1.055 121 V CA 2.026 64.266 62.300 -0.100 0.000 1.065 121 V CB -0.981 30.798 31.823 -0.073 0.000 0.681 121 V HN 0.861 nan 8.190 nan 0.000 0.462 122 H N 0.390 119.172 119.070 -0.480 0.000 2.326 122 H HA -0.142 4.419 4.556 0.007 0.000 0.301 122 H C 2.289 177.519 175.328 -0.163 0.000 1.081 122 H CA 1.344 57.050 56.048 -0.571 0.000 1.334 122 H CB 0.116 29.413 29.762 -0.774 0.000 1.385 122 H HN 0.397 nan 8.280 nan 0.000 0.504 123 A N 0.324 123.107 122.820 -0.061 0.000 1.908 123 A HA -0.195 4.129 4.320 0.008 0.000 0.218 123 A C 2.575 180.172 177.584 0.022 0.000 1.181 123 A CA 1.970 53.970 52.037 -0.062 0.000 0.627 123 A CB -0.804 18.139 19.000 -0.095 0.000 0.818 123 A HN 0.520 nan 8.150 nan 0.000 0.445 124 S N -0.174 115.541 115.700 0.026 0.000 2.355 124 S HA -0.054 4.420 4.470 0.008 0.000 0.222 124 S C 1.859 176.537 174.600 0.130 0.000 1.031 124 S CA 1.309 59.542 58.200 0.055 0.000 0.993 124 S CB -0.488 62.722 63.200 0.017 0.000 0.859 124 S HN 0.488 nan 8.310 nan 0.000 0.453 125 L N 1.247 122.565 121.223 0.158 0.000 2.042 125 L HA -0.206 4.138 4.340 0.008 0.000 0.210 125 L C 2.432 179.481 176.870 0.298 0.000 1.076 125 L CA 1.561 56.561 54.840 0.267 0.000 0.749 125 L CB -0.605 41.626 42.059 0.287 0.000 0.893 125 L HN 0.291 nan 8.230 nan 0.000 0.432 126 D N 0.160 120.707 120.400 0.244 0.000 2.092 126 D HA -0.212 4.433 4.640 0.008 0.000 0.193 126 D C 2.180 178.558 176.300 0.131 0.000 0.994 126 D CA 1.471 55.590 54.000 0.199 0.000 0.828 126 D CB 0.110 41.022 40.800 0.187 0.000 0.963 126 D HN 0.066 nan 8.370 nan 0.000 0.450 127 K N -0.948 119.524 120.400 0.119 0.000 2.103 127 K HA -0.165 4.160 4.320 0.008 0.000 0.207 127 K C 2.116 178.777 176.600 0.102 0.000 1.048 127 K CA 1.035 57.373 56.287 0.085 0.000 0.930 127 K CB -0.354 32.194 32.500 0.079 0.000 0.716 127 K HN 0.214 nan 8.250 nan 0.000 0.444 128 F N 1.593 121.543 119.950 0.001 0.000 2.113 128 F HA -0.135 4.396 4.527 0.006 0.000 0.297 128 F C 1.721 177.501 175.800 -0.034 0.000 1.103 128 F CA 1.264 59.251 58.000 -0.022 0.000 1.248 128 F CB -0.229 38.758 39.000 -0.023 0.000 0.999 128 F HN -0.114 nan 8.300 nan 0.000 0.475 129 L N -0.083 121.042 121.223 -0.163 0.000 2.093 129 L HA -0.154 4.190 4.340 0.008 0.000 0.208 129 L C 2.799 179.539 176.870 -0.216 0.000 1.085 129 L CA 1.036 55.720 54.840 -0.261 0.000 0.755 129 L CB -1.161 40.877 42.059 -0.034 0.000 0.904 129 L HN 0.266 nan 8.230 nan 0.000 0.435 130 A N -0.497 122.253 122.820 -0.117 0.000 1.877 130 A HA -0.210 4.115 4.320 0.008 0.000 0.216 130 A C 2.511 179.999 177.584 -0.160 0.000 1.186 130 A CA 2.201 54.177 52.037 -0.102 0.000 0.620 130 A CB -0.665 18.306 19.000 -0.048 0.000 0.822 130 A HN 0.372 nan 8.150 nan 0.000 0.443 131 S N -0.556 115.041 115.700 -0.172 0.000 2.368 131 S HA -0.121 4.354 4.470 0.008 0.000 0.225 131 S C 1.859 176.305 174.600 -0.258 0.000 1.030 131 S CA 1.374 59.468 58.200 -0.176 0.000 0.999 131 S CB -0.436 62.696 63.200 -0.113 0.000 0.844 131 S HN 0.326 nan 8.310 nan 0.000 0.459 132 V N 1.478 121.159 119.914 -0.388 0.000 2.427 132 V HA -0.136 3.988 4.120 0.008 0.000 0.248 132 V C 2.406 178.300 176.094 -0.333 0.000 1.051 132 V CA 1.673 63.735 62.300 -0.397 0.000 1.048 132 V CB -0.743 30.737 31.823 -0.571 0.000 0.666 132 V HN 0.418 nan 8.190 nan 0.000 0.456 133 S N -0.412 115.107 115.700 -0.302 0.000 2.356 133 S HA -0.201 4.273 4.470 0.008 0.000 0.223 133 S C 2.107 176.415 174.600 -0.487 0.000 1.032 133 S CA 1.981 59.960 58.200 -0.367 0.000 1.005 133 S CB -0.388 62.697 63.200 -0.192 0.000 0.867 133 S HN 0.678 nan 8.310 nan 0.000 0.449 134 T N 1.991 116.347 114.554 -0.330 0.000 2.720 134 T HA -0.075 4.280 4.350 0.008 0.000 0.268 134 T C 1.903 176.428 174.700 -0.291 0.000 1.037 134 T CA 1.263 63.191 62.100 -0.287 0.000 1.144 134 T CB -0.415 68.340 68.868 -0.188 0.000 0.864 134 T HN 0.169 nan 8.240 nan 0.000 0.444 135 V N 1.457 121.211 119.914 -0.266 0.000 2.307 135 V HA -0.069 4.055 4.120 0.008 0.000 0.245 135 V C 2.444 178.382 176.094 -0.260 0.000 1.045 135 V CA 1.372 63.543 62.300 -0.216 0.000 1.024 135 V CB -0.584 31.135 31.823 -0.174 0.000 0.651 135 V HN 0.461 nan 8.190 nan 0.000 0.449 136 L N 0.658 121.652 121.223 -0.382 0.000 2.362 136 L HA -0.092 4.253 4.340 0.008 0.000 0.219 136 L C 2.071 178.641 176.870 -0.500 0.000 1.134 136 L CA 1.864 56.432 54.840 -0.452 0.000 0.807 136 L CB -0.705 40.996 42.059 -0.597 0.000 0.927 136 L HN 0.622 nan 8.230 nan 0.000 0.447 137 T N -5.914 108.273 114.554 -0.611 0.000 3.132 137 T HA 0.069 4.424 4.350 0.008 0.000 0.274 137 T C 1.571 176.077 174.700 -0.323 0.000 1.011 137 T CA 0.319 61.991 62.100 -0.712 0.000 0.899 137 T CB 0.255 68.469 68.868 -1.090 0.000 1.089 137 T HN 0.244 nan 8.240 nan 0.000 0.543 138 S N 2.041 117.628 115.700 -0.188 0.000 2.428 138 S HA 0.052 4.527 4.470 0.008 0.000 0.230 138 S C 1.479 176.074 174.600 -0.008 0.000 1.014 138 S CA 0.268 58.410 58.200 -0.097 0.000 0.957 138 S CB -0.441 62.703 63.200 -0.093 0.000 0.784 138 S HN 0.535 nan 8.310 nan 0.000 0.499 139 K N -0.068 120.355 120.400 0.039 0.000 2.493 139 K HA 0.307 4.631 4.320 0.008 0.000 0.207 139 K C 0.311 176.969 176.600 0.096 0.000 1.033 139 K CA -0.236 56.083 56.287 0.054 0.000 1.161 139 K CB -0.056 32.437 32.500 -0.011 0.000 0.873 139 K HN 0.414 nan 8.250 nan 0.000 0.491 140 Y N 1.639 121.893 120.300 -0.076 0.000 2.293 140 Y HA -0.193 4.360 4.550 0.006 0.000 0.291 140 Y C 1.046 176.952 175.900 0.009 0.000 1.137 140 Y CA 0.687 58.759 58.100 -0.047 0.000 1.202 140 Y CB 0.399 38.831 38.460 -0.048 0.000 0.990 140 Y HN 0.145 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.352 30.300 0.086 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535