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 2w6v_1_A 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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 3.373 124.609 121.223 0.022 0.000 2.281 2 L HA 0.633 4.972 4.340 -0.002 0.000 0.285 2 L C 1.089 177.974 176.870 0.026 0.000 1.074 2 L CA 0.109 54.973 54.840 0.040 0.000 0.817 2 L CB 1.575 43.681 42.059 0.078 0.000 1.168 2 L HN 1.063 nan 8.230 nan 0.000 0.434 3 S N 3.407 119.118 115.700 0.018 0.000 2.608 3 S HA 0.292 4.761 4.470 -0.002 0.000 0.261 3 S C -1.810 172.796 174.600 0.009 0.000 1.314 3 S CA -1.077 57.128 58.200 0.009 0.000 0.992 3 S CB 0.978 64.179 63.200 0.003 0.000 0.935 3 S HN 0.404 nan 8.310 nan 0.000 0.564 4 P HA 0.010 nan 4.420 nan 0.000 0.218 4 P C 1.443 178.742 177.300 -0.002 0.000 1.149 4 P CA 1.740 64.841 63.100 0.002 0.000 0.817 4 P CB -0.263 31.437 31.700 0.001 0.000 0.785 5 A N -0.109 122.709 122.820 -0.003 0.000 1.898 5 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 5 A C 2.008 179.588 177.584 -0.008 0.000 1.181 5 A CA 1.740 53.773 52.037 -0.006 0.000 0.620 5 A CB -1.329 17.666 19.000 -0.007 0.000 0.819 5 A HN 0.068 nan 8.150 nan 0.000 0.442 6 D N 0.256 120.655 120.400 -0.002 0.000 2.116 6 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 6 D C 1.897 178.187 176.300 -0.016 0.000 0.998 6 D CA 1.690 55.691 54.000 0.002 0.000 0.836 6 D CB -0.290 40.525 40.800 0.025 0.000 0.951 6 D HN 0.536 nan 8.370 nan 0.000 0.449 7 K N 0.067 120.459 120.400 -0.012 0.000 2.057 7 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 7 K C 2.243 178.815 176.600 -0.047 0.000 1.049 7 K CA 1.224 57.490 56.287 -0.034 0.000 0.931 7 K CB -0.267 32.227 32.500 -0.009 0.000 0.714 7 K HN 0.052 nan 8.250 nan 0.000 0.440 8 T N 1.575 116.113 114.554 -0.027 0.000 2.684 8 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 8 T C 1.615 176.301 174.700 -0.022 0.000 1.036 8 T CA 1.472 63.560 62.100 -0.021 0.000 1.148 8 T CB -0.291 68.570 68.868 -0.012 0.000 0.863 8 T HN 0.194 nan 8.240 nan 0.000 0.436 9 N N 0.853 119.539 118.700 -0.023 0.000 2.120 9 N HA -0.066 4.673 4.740 -0.002 0.000 0.188 9 N C 1.985 177.480 175.510 -0.025 0.000 1.024 9 N CA 0.805 53.845 53.050 -0.017 0.000 0.852 9 N CB -0.775 37.702 38.487 -0.017 0.000 1.003 9 N HN 0.223 nan 8.380 nan 0.000 0.424 10 V N 1.580 121.446 119.914 -0.081 0.000 2.307 10 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 10 V C 2.153 178.190 176.094 -0.095 0.000 1.045 10 V CA 1.471 63.670 62.300 -0.168 0.000 1.024 10 V CB -0.425 31.119 31.823 -0.464 0.000 0.651 10 V HN 0.293 nan 8.190 nan 0.000 0.449 11 K N 0.435 120.785 120.400 -0.084 0.000 2.063 11 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 11 K C 2.306 178.933 176.600 0.044 0.000 1.048 11 K CA 1.599 57.880 56.287 -0.010 0.000 0.928 11 K CB -0.455 32.029 32.500 -0.026 0.000 0.713 11 K HN 0.490 nan 8.250 nan 0.000 0.442 12 A N 1.527 124.363 122.820 0.027 0.000 1.855 12 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 12 A C 2.406 180.029 177.584 0.066 0.000 1.191 12 A CA 1.843 53.901 52.037 0.036 0.000 0.613 12 A CB -0.784 18.230 19.000 0.024 0.000 0.829 12 A HN 0.330 nan 8.150 nan 0.000 0.442 13 A N -1.930 120.944 122.820 0.091 0.000 1.930 13 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 13 A C 2.116 179.820 177.584 0.200 0.000 1.175 13 A CA 1.272 53.392 52.037 0.140 0.000 0.627 13 A CB -0.763 18.334 19.000 0.162 0.000 0.815 13 A HN 0.847 nan 8.150 nan 0.000 0.443 14 W N 0.632 121.925 121.300 -0.011 0.000 2.518 14 W HA -0.036 4.623 4.660 -0.002 0.000 0.273 14 W C 1.960 178.482 176.519 0.005 0.000 1.247 14 W CA 0.913 58.257 57.345 -0.001 0.000 1.288 14 W CB -0.134 29.292 29.460 -0.057 0.000 1.107 14 W HN 0.404 nan 8.180 nan 0.000 0.586 15 G N 1.389 110.215 108.800 0.044 0.000 2.440 15 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 15 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 15 G C 1.573 176.411 174.900 -0.103 0.000 1.154 15 G CA 0.808 45.880 45.100 -0.047 0.000 0.767 15 G HN 0.049 nan 8.290 nan 0.000 0.552 16 K N 0.405 120.777 120.400 -0.046 0.000 2.057 16 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 16 K C 2.617 179.184 176.600 -0.056 0.000 1.049 16 K CA 0.660 56.934 56.287 -0.022 0.000 0.931 16 K CB -0.992 31.531 32.500 0.039 0.000 0.714 16 K HN 0.277 nan 8.250 nan 0.000 0.440 17 V N 0.780 120.599 119.914 -0.158 0.000 2.252 17 V HA -0.270 3.849 4.120 -0.002 0.000 0.249 17 V C 1.968 177.842 176.094 -0.366 0.000 1.056 17 V CA 2.108 64.236 62.300 -0.287 0.000 1.022 17 V CB -1.309 30.056 31.823 -0.764 0.000 0.641 17 V HN 0.625 nan 8.190 nan 0.000 0.445 18 G N 0.046 108.571 108.800 -0.457 0.000 2.665 18 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.326 18 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.326 18 G C 1.123 175.778 174.900 -0.407 0.000 1.231 18 G CA 0.947 45.830 45.100 -0.362 0.000 0.992 18 G HN 1.303 nan 8.290 nan 0.000 0.549 19 A N -0.797 121.780 122.820 -0.405 0.000 2.235 19 A HA 0.237 4.556 4.320 -0.002 0.000 0.208 19 A C 1.683 178.935 177.584 -0.554 0.000 1.172 19 A CA 1.680 53.461 52.037 -0.426 0.000 0.786 19 A CB -0.417 18.346 19.000 -0.394 0.000 0.804 19 A HN 0.702 nan 8.150 nan 0.000 0.479 20 H N -0.883 117.862 119.070 -0.542 0.000 2.539 20 H HA 0.246 4.801 4.556 -0.002 0.000 0.267 20 H C 2.265 177.083 175.328 -0.850 0.000 0.982 20 H CA 0.611 56.164 56.048 -0.824 0.000 1.146 20 H CB -0.081 28.802 29.762 -1.465 0.000 1.382 20 H HN 0.552 nan 8.280 nan 0.000 0.577 21 A N 1.158 123.673 122.820 -0.508 0.000 1.903 21 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 21 A C 2.769 180.304 177.584 -0.082 0.000 1.191 21 A CA 1.873 53.722 52.037 -0.313 0.000 0.638 21 A CB -1.189 17.685 19.000 -0.210 0.000 0.823 21 A HN 0.463 nan 8.150 nan 0.000 0.451 22 G N -0.638 108.106 108.800 -0.094 0.000 2.459 22 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 22 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 22 G C 1.489 176.384 174.900 -0.008 0.000 1.183 22 G CA 1.188 46.272 45.100 -0.027 0.000 0.776 22 G HN 0.716 nan 8.290 nan 0.000 0.552 23 E N -0.626 119.543 120.200 -0.053 0.000 2.097 23 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 23 E C 2.192 178.884 176.600 0.153 0.000 1.000 23 E CA 1.193 57.604 56.400 0.018 0.000 0.804 23 E CB -0.266 29.430 29.700 -0.005 0.000 0.740 23 E HN 0.498 nan 8.360 nan 0.000 0.454 24 Y N 0.153 120.407 120.300 -0.077 0.000 2.263 24 Y HA 0.041 4.590 4.550 -0.002 0.000 0.292 24 Y C 2.585 178.493 175.900 0.013 0.000 1.130 24 Y CA 0.923 58.977 58.100 -0.076 0.000 1.179 24 Y CB -1.281 37.121 38.460 -0.097 0.000 0.998 24 Y HN 0.181 nan 8.280 nan 0.000 0.532 25 G N -0.097 108.825 108.800 0.203 0.000 2.446 25 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 25 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 25 G C 1.986 176.921 174.900 0.059 0.000 1.168 25 G CA 1.438 46.611 45.100 0.121 0.000 0.771 25 G HN 0.451 nan 8.290 nan 0.000 0.551 26 A N 0.582 123.441 122.820 0.065 0.000 1.902 26 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 26 A C 2.175 179.783 177.584 0.041 0.000 1.181 26 A CA 2.063 54.130 52.037 0.050 0.000 0.623 26 A CB -0.500 18.528 19.000 0.047 0.000 0.818 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 E N -0.130 120.111 120.200 0.068 0.000 2.077 27 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 27 E C 2.157 178.764 176.600 0.012 0.000 0.989 27 E CA 1.046 57.486 56.400 0.065 0.000 0.800 27 E CB -0.271 29.490 29.700 0.102 0.000 0.746 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 1.137 123.958 122.820 0.002 0.000 1.908 28 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 28 A C 2.221 179.727 177.584 -0.130 0.000 1.181 28 A CA 1.321 53.333 52.037 -0.042 0.000 0.627 28 A CB -0.729 18.267 19.000 -0.007 0.000 0.818 28 A HN 0.319 nan 8.150 nan 0.000 0.445 29 L N -0.927 120.190 121.223 -0.178 0.000 2.017 29 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 29 L C 2.692 179.204 176.870 -0.596 0.000 1.073 29 L CA 1.931 56.491 54.840 -0.467 0.000 0.745 29 L CB -0.518 41.345 42.059 -0.327 0.000 0.894 29 L HN 0.645 nan 8.230 nan 0.000 0.432 30 E N 0.423 120.524 120.200 -0.165 0.000 2.077 30 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 30 E C 2.343 178.938 176.600 -0.008 0.000 0.989 30 E CA 1.175 57.596 56.400 0.035 0.000 0.800 30 E CB 0.061 29.840 29.700 0.131 0.000 0.746 30 E HN 0.330 nan 8.360 nan 0.000 0.452 31 R N -0.019 120.451 120.500 -0.051 0.000 2.091 31 R HA -0.157 4.182 4.340 -0.002 0.000 0.238 31 R C 2.579 178.852 176.300 -0.045 0.000 1.136 31 R CA 1.847 57.919 56.100 -0.048 0.000 0.959 31 R CB -0.391 29.874 30.300 -0.058 0.000 0.856 31 R HN 0.365 nan 8.270 nan 0.000 0.437 32 M N 0.052 119.600 119.600 -0.086 0.000 2.067 32 M HA -0.185 4.294 4.480 -0.002 0.000 0.260 32 M C 1.507 177.863 176.300 0.093 0.000 1.069 32 M CA 1.819 57.133 55.300 0.022 0.000 1.117 32 M CB -0.073 32.432 32.600 -0.158 0.000 1.334 32 M HN 0.015 nan 8.290 nan 0.000 0.407 33 F N 0.619 120.623 119.950 0.090 0.000 2.161 33 F HA -0.191 4.336 4.527 0.000 0.000 0.300 33 F C 2.112 177.936 175.800 0.041 0.000 1.089 33 F CA 1.249 59.291 58.000 0.070 0.000 1.282 33 F CB -1.136 37.877 39.000 0.022 0.000 1.010 33 F HN 0.178 nan 8.300 nan 0.000 0.485 34 L N -1.683 119.640 121.223 0.167 0.000 2.095 34 L HA -0.108 4.231 4.340 -0.002 0.000 0.204 34 L C 2.402 179.238 176.870 -0.057 0.000 1.080 34 L CA 1.018 55.892 54.840 0.056 0.000 0.759 34 L CB -0.685 41.390 42.059 0.026 0.000 0.914 34 L HN -0.009 nan 8.230 nan 0.000 0.439 35 S N -0.789 114.800 115.700 -0.186 0.000 2.414 35 S HA 0.060 4.529 4.470 -0.002 0.000 0.227 35 S C 0.262 174.454 174.600 -0.679 0.000 1.022 35 S CA 0.739 58.623 58.200 -0.527 0.000 0.958 35 S CB 0.088 62.768 63.200 -0.866 0.000 0.797 35 S HN 0.175 nan 8.310 nan 0.000 0.493 36 F N 0.766 120.774 119.950 0.096 0.000 2.550 36 F HA 0.406 4.931 4.527 -0.002 0.000 0.348 36 F C -2.356 173.529 175.800 0.143 0.000 1.219 36 F CA -2.435 55.628 58.000 0.104 0.000 1.203 36 F CB 1.065 40.124 39.000 0.098 0.000 1.436 36 F HN -0.048 nan 8.300 nan 0.000 0.541 37 P HA -0.139 nan 4.420 nan 0.000 0.220 37 P C 1.845 179.263 177.300 0.196 0.000 1.148 37 P CA 1.493 64.707 63.100 0.190 0.000 0.803 37 P CB -0.093 31.673 31.700 0.110 0.000 0.782 38 T N -3.028 111.644 114.554 0.197 0.000 2.849 38 T HA -0.199 4.150 4.350 -0.002 0.000 0.270 38 T C 1.730 176.561 174.700 0.218 0.000 1.066 38 T CA 2.064 64.262 62.100 0.162 0.000 1.130 38 T CB -1.910 67.046 68.868 0.145 0.000 0.864 38 T HN 0.254 nan 8.240 nan 0.000 0.481 39 T N 0.252 115.006 114.554 0.333 0.000 2.881 39 T HA -0.034 4.315 4.350 -0.002 0.000 0.270 39 T C 1.809 176.838 174.700 0.549 0.000 1.068 39 T CA 0.942 63.325 62.100 0.472 0.000 1.131 39 T CB -0.538 68.599 68.868 0.449 0.000 0.871 39 T HN 0.500 nan 8.240 nan 0.000 0.479 40 K N 1.272 121.898 120.400 0.377 0.000 2.280 40 K HA -0.084 4.235 4.320 -0.002 0.000 0.202 40 K C 2.659 179.305 176.600 0.077 0.000 1.047 40 K CA 1.608 57.999 56.287 0.173 0.000 0.942 40 K CB -0.569 31.940 32.500 0.015 0.000 0.739 40 K HN 0.722 nan 8.250 nan 0.000 0.457 41 T N -1.474 113.074 114.554 -0.010 0.000 2.897 41 T HA -0.186 4.163 4.350 -0.002 0.000 0.271 41 T C 1.547 176.007 174.700 -0.399 0.000 1.084 41 T CA 1.016 62.979 62.100 -0.228 0.000 1.123 41 T CB -0.378 68.279 68.868 -0.352 0.000 0.865 41 T HN 0.205 nan 8.240 nan 0.000 0.496 42 Y N -0.023 120.217 120.300 -0.100 0.000 2.546 42 Y HA 0.394 4.944 4.550 -0.000 0.000 0.287 42 Y C 0.625 176.110 175.900 -0.691 0.000 1.158 42 Y CA -0.641 57.236 58.100 -0.372 0.000 1.307 42 Y CB -0.069 38.100 38.460 -0.486 0.000 1.036 42 Y HN 0.254 nan 8.280 nan 0.000 0.532 43 F N 0.169 120.034 119.950 -0.142 0.000 2.818 43 F HA 0.330 4.855 4.527 -0.002 0.000 0.369 43 F C -1.761 173.898 175.800 -0.236 0.000 1.327 43 F CA -2.126 55.648 58.000 -0.377 0.000 1.211 43 F CB 0.586 39.238 39.000 -0.580 0.000 1.036 43 F HN -0.115 nan 8.300 nan 0.000 0.510 44 P HA -0.167 nan 4.420 nan 0.000 0.229 44 P C 1.204 178.576 177.300 0.120 0.000 1.160 44 P CA 1.529 64.655 63.100 0.043 0.000 0.777 44 P CB -0.137 31.586 31.700 0.037 0.000 0.814 45 H N -2.375 116.797 119.070 0.170 0.000 2.548 45 H HA 0.201 4.756 4.556 -0.001 0.000 0.265 45 H C 0.313 175.793 175.328 0.253 0.000 0.969 45 H CA -0.518 55.642 56.048 0.186 0.000 1.155 45 H CB -0.942 28.912 29.762 0.153 0.000 1.394 45 H HN 0.077 nan 8.280 nan 0.000 0.570 46 F N 2.227 122.030 119.950 -0.245 0.000 2.389 46 F HA 0.102 4.627 4.527 -0.003 0.000 0.337 46 F C 0.592 176.325 175.800 -0.111 0.000 1.112 46 F CA -1.037 56.854 58.000 -0.182 0.000 1.192 46 F CB 1.069 39.956 39.000 -0.189 0.000 1.185 46 F HN 0.033 nan 8.300 nan 0.000 0.552 47 D N 3.988 124.367 120.400 -0.034 0.000 2.352 47 D HA 0.138 4.777 4.640 -0.002 0.000 0.245 47 D C 0.299 176.601 176.300 0.004 0.000 1.224 47 D CA 0.211 54.196 54.000 -0.025 0.000 0.879 47 D CB 0.457 41.222 40.800 -0.057 0.000 1.057 47 D HN 0.440 nan 8.370 nan 0.000 0.491 48 L N 2.571 123.781 121.223 -0.022 0.000 2.628 48 L HA 0.097 4.436 4.340 -0.002 0.000 0.229 48 L C 1.009 177.885 176.870 0.010 0.000 1.137 48 L CA -0.290 54.509 54.840 -0.067 0.000 0.909 48 L CB -0.458 41.434 42.059 -0.278 0.000 1.137 48 L HN 0.343 nan 8.230 nan 0.000 0.470 49 S N -1.457 114.256 115.700 0.023 0.000 2.566 49 S HA -0.057 4.412 4.470 -0.002 0.000 0.280 49 S C 0.152 174.806 174.600 0.091 0.000 1.343 49 S CA -0.432 57.803 58.200 0.058 0.000 1.036 49 S CB 0.316 63.542 63.200 0.043 0.000 0.866 49 S HN 0.325 nan 8.310 nan 0.000 0.526 50 H N 1.528 120.620 119.070 0.036 0.000 3.125 50 H HA 0.337 4.892 4.556 -0.002 0.000 0.310 50 H C 1.669 177.020 175.328 0.038 0.000 0.980 50 H CA 1.687 57.761 56.048 0.043 0.000 1.422 50 H CB -0.396 29.386 29.762 0.034 0.000 1.432 50 H HN 1.236 nan 8.280 nan 0.000 0.577 51 G N 3.271 111.791 108.800 -0.466 0.000 2.162 51 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.260 51 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.260 51 G C 0.465 175.299 174.900 -0.111 0.000 0.976 51 G CA 0.581 45.495 45.100 -0.311 0.000 0.655 51 G HN 1.121 nan 8.290 nan 0.000 0.533 52 S N 0.006 115.670 115.700 -0.060 0.000 2.558 52 S HA 0.556 5.025 4.470 -0.002 0.000 0.288 52 S C 1.857 176.443 174.600 -0.022 0.000 1.318 52 S CA 0.619 58.803 58.200 -0.028 0.000 1.056 52 S CB 1.500 64.693 63.200 -0.011 0.000 0.853 52 S HN 1.797 nan 8.310 nan 0.000 0.505 53 A N 3.212 126.015 122.820 -0.028 0.000 1.933 53 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 53 A C 2.324 179.903 177.584 -0.009 0.000 1.175 53 A CA 1.770 53.795 52.037 -0.020 0.000 0.628 53 A CB -0.946 18.038 19.000 -0.027 0.000 0.814 53 A HN 0.965 nan 8.150 nan 0.000 0.444 54 Q N -0.585 119.182 119.800 -0.054 0.000 2.050 54 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 54 Q C 2.165 178.263 176.000 0.164 0.000 0.980 54 Q CA 1.790 57.543 55.803 -0.084 0.000 0.840 54 Q CB -0.344 28.135 28.738 -0.433 0.000 0.898 54 Q HN 0.518 nan 8.270 nan 0.000 0.424 55 V N 1.228 121.239 119.914 0.161 0.000 2.295 55 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 55 V C 2.021 178.207 176.094 0.153 0.000 1.049 55 V CA 1.832 64.256 62.300 0.206 0.000 1.024 55 V CB -0.482 31.441 31.823 0.166 0.000 0.648 55 V HN 0.301 nan 8.190 nan 0.000 0.447 56 K N 0.393 120.843 120.400 0.084 0.000 2.063 56 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 56 K C 2.276 178.925 176.600 0.081 0.000 1.048 56 K CA 1.586 57.907 56.287 0.057 0.000 0.928 56 K CB -0.692 31.819 32.500 0.018 0.000 0.713 56 K HN 0.559 nan 8.250 nan 0.000 0.442 57 G N 0.365 109.228 108.800 0.105 0.000 2.404 57 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.215 57 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.215 57 G C 1.335 176.347 174.900 0.186 0.000 1.174 57 G CA 1.164 46.339 45.100 0.125 0.000 0.780 57 G HN 0.344 nan 8.290 nan 0.000 0.537 58 H N 0.791 119.965 119.070 0.172 0.000 2.389 58 H HA 0.042 4.598 4.556 -0.001 0.000 0.299 58 H C 2.660 178.071 175.328 0.138 0.000 1.081 58 H CA 1.718 57.887 56.048 0.203 0.000 1.345 58 H CB -0.572 29.359 29.762 0.282 0.000 1.393 58 H HN 0.225 nan 8.280 nan 0.000 0.520 59 G N 0.412 109.247 108.800 0.057 0.000 2.476 59 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.218 59 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.218 59 G C 1.781 176.685 174.900 0.007 0.000 1.164 59 G CA 1.205 46.308 45.100 0.005 0.000 0.768 59 G HN 0.387 nan 8.290 nan 0.000 0.560 60 K N 0.768 121.188 120.400 0.033 0.000 2.057 60 K HA -0.017 4.302 4.320 -0.002 0.000 0.207 60 K C 2.435 179.063 176.600 0.046 0.000 1.049 60 K CA 1.521 57.833 56.287 0.042 0.000 0.931 60 K CB -0.286 32.238 32.500 0.040 0.000 0.714 60 K HN 0.304 nan 8.250 nan 0.000 0.440 61 K N -0.367 120.050 120.400 0.028 0.000 2.057 61 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 61 K C 1.971 178.576 176.600 0.008 0.000 1.049 61 K CA 1.470 57.779 56.287 0.036 0.000 0.931 61 K CB -0.177 32.365 32.500 0.069 0.000 0.714 61 K HN -0.049 nan 8.250 nan 0.000 0.440 62 V N 1.384 121.244 119.914 -0.089 0.000 2.261 62 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 62 V C 2.353 178.473 176.094 0.044 0.000 1.047 62 V CA 2.060 64.320 62.300 -0.068 0.000 1.015 62 V CB -0.771 30.953 31.823 -0.164 0.000 0.642 62 V HN 0.386 nan 8.190 nan 0.000 0.446 63 A N 0.251 123.140 122.820 0.114 0.000 1.884 63 A HA -0.325 3.994 4.320 -0.002 0.000 0.219 63 A C 1.971 179.737 177.584 0.303 0.000 1.197 63 A CA 2.438 54.651 52.037 0.292 0.000 0.637 63 A CB -0.847 18.315 19.000 0.269 0.000 0.827 63 A HN 0.569 nan 8.150 nan 0.000 0.450 64 D N -0.183 120.331 120.400 0.190 0.000 2.144 64 D HA -0.018 4.621 4.640 -0.002 0.000 0.199 64 D C 2.198 178.585 176.300 0.145 0.000 0.984 64 D CA 1.470 55.574 54.000 0.173 0.000 0.834 64 D CB -0.500 40.370 40.800 0.117 0.000 0.955 64 D HN 0.458 nan 8.370 nan 0.000 0.465 65 A N 0.685 123.566 122.820 0.101 0.000 1.902 65 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 65 A C 2.366 179.977 177.584 0.044 0.000 1.181 65 A CA 0.868 52.947 52.037 0.070 0.000 0.623 65 A CB -0.788 18.243 19.000 0.053 0.000 0.818 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 L N -0.686 120.538 121.223 0.002 0.000 2.042 66 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 66 L C 2.802 179.567 176.870 -0.174 0.000 1.076 66 L CA 1.812 56.573 54.840 -0.133 0.000 0.749 66 L CB -0.961 40.888 42.059 -0.349 0.000 0.893 66 L HN 0.356 nan 8.230 nan 0.000 0.432 67 T N -0.659 113.933 114.554 0.064 0.000 2.746 67 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 67 T C 1.703 176.514 174.700 0.185 0.000 1.039 67 T CA 1.718 63.993 62.100 0.292 0.000 1.142 67 T CB -0.363 68.820 68.868 0.526 0.000 0.866 67 T HN 0.307 nan 8.240 nan 0.000 0.444 68 N N 1.724 120.534 118.700 0.184 0.000 2.069 68 N HA -0.092 4.647 4.740 -0.002 0.000 0.191 68 N C 1.939 177.623 175.510 0.290 0.000 1.031 68 N CA 1.878 55.075 53.050 0.245 0.000 0.852 68 N CB -0.612 37.976 38.487 0.167 0.000 1.018 68 N HN 0.364 nan 8.380 nan 0.000 0.423 69 A N 0.157 123.084 122.820 0.177 0.000 1.877 69 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 69 A C 2.536 180.268 177.584 0.246 0.000 1.186 69 A CA 1.849 54.006 52.037 0.201 0.000 0.620 69 A CB -1.007 18.071 19.000 0.130 0.000 0.822 69 A HN 0.187 nan 8.150 nan 0.000 0.443 70 V N -0.061 119.932 119.914 0.132 0.000 2.287 70 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 70 V C 3.041 179.116 176.094 -0.031 0.000 1.053 70 V CA 2.010 64.261 62.300 -0.083 0.000 1.027 70 V CB -1.293 30.374 31.823 -0.261 0.000 0.646 70 V HN 0.622 nan 8.190 nan 0.000 0.447 71 A N -1.228 121.579 122.820 -0.021 0.000 2.019 71 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 71 A C 1.560 178.886 177.584 -0.430 0.000 1.164 71 A CA 1.494 53.407 52.037 -0.207 0.000 0.644 71 A CB -0.464 18.393 19.000 -0.238 0.000 0.805 71 A HN 0.758 nan 8.150 nan 0.000 0.449 72 H N -1.600 117.501 119.070 0.051 0.000 2.587 72 H HA 0.219 4.774 4.556 -0.002 0.000 0.245 72 H C 1.132 176.492 175.328 0.053 0.000 1.238 72 H CA 0.136 56.211 56.048 0.044 0.000 0.963 72 H CB 0.158 29.943 29.762 0.039 0.000 1.904 72 H HN 0.206 nan 8.280 nan 0.000 0.584 73 V N 0.841 120.823 119.914 0.113 0.000 2.469 73 V HA -0.243 3.876 4.120 -0.002 0.000 0.251 73 V C 1.314 177.468 176.094 0.100 0.000 1.064 73 V CA 2.096 64.475 62.300 0.131 0.000 1.066 73 V CB 0.046 31.925 31.823 0.093 0.000 0.667 73 V HN 0.356 nan 8.190 nan 0.000 0.461 74 D N -0.349 120.095 120.400 0.075 0.000 2.310 74 D HA -0.045 4.594 4.640 -0.002 0.000 0.212 74 D C 0.941 177.275 176.300 0.056 0.000 0.965 74 D CA 1.289 55.322 54.000 0.056 0.000 0.879 74 D CB -0.065 40.761 40.800 0.043 0.000 0.921 74 D HN 0.583 nan 8.370 nan 0.000 0.510 75 D N -1.064 119.382 120.400 0.078 0.000 2.992 75 D HA 0.182 4.821 4.640 -0.002 0.000 0.372 75 D C 1.169 177.501 176.300 0.053 0.000 1.374 75 D CA -0.101 53.935 54.000 0.061 0.000 0.769 75 D CB -0.014 40.832 40.800 0.077 0.000 1.215 75 D HN -0.141 nan 8.370 nan 0.000 0.473 76 M N -0.025 119.602 119.600 0.044 0.000 2.175 76 M HA 0.017 4.496 4.480 -0.002 0.000 0.264 76 M C -0.902 175.386 176.300 -0.019 0.000 1.063 76 M CA 1.423 56.735 55.300 0.019 0.000 1.119 76 M CB -0.776 31.821 32.600 -0.004 0.000 1.377 76 M HN 0.092 nan 8.290 nan 0.000 0.415 77 P HA -0.135 nan 4.420 nan 0.000 0.215 77 P C 0.418 177.702 177.300 -0.026 0.000 1.157 77 P CA 1.503 64.584 63.100 -0.032 0.000 0.868 77 P CB -0.242 31.441 31.700 -0.028 0.000 0.788 78 N N -0.481 118.207 118.700 -0.020 0.000 2.084 78 N HA -0.117 4.622 4.740 -0.002 0.000 0.190 78 N C 1.829 177.308 175.510 -0.051 0.000 1.030 78 N CA 1.083 54.116 53.050 -0.028 0.000 0.849 78 N CB -0.641 37.833 38.487 -0.022 0.000 1.012 78 N HN 0.026 nan 8.380 nan 0.000 0.423 79 A N 0.758 123.536 122.820 -0.071 0.000 1.978 79 A HA -0.049 4.270 4.320 -0.002 0.000 0.220 79 A C 1.760 179.304 177.584 -0.066 0.000 1.170 79 A CA 1.126 53.088 52.037 -0.126 0.000 0.636 79 A CB -0.372 18.542 19.000 -0.143 0.000 0.810 79 A HN 0.237 nan 8.150 nan 0.000 0.448 80 L N -0.982 120.219 121.223 -0.037 0.000 2.769 80 L HA 0.113 4.452 4.340 -0.002 0.000 0.240 80 L C 2.187 179.052 176.870 -0.008 0.000 1.163 80 L CA 0.353 55.181 54.840 -0.021 0.000 0.962 80 L CB 0.084 42.119 42.059 -0.040 0.000 1.258 80 L HN 0.413 nan 8.230 nan 0.000 0.513 81 S N 1.178 116.871 115.700 -0.010 0.000 2.368 81 S HA -0.294 4.175 4.470 -0.002 0.000 0.226 81 S C 2.223 176.838 174.600 0.025 0.000 1.044 81 S CA 1.994 60.195 58.200 0.003 0.000 1.062 81 S CB 0.070 63.270 63.200 -0.000 0.000 0.931 81 S HN 0.535 nan 8.310 nan 0.000 0.440 82 A N 0.858 123.697 122.820 0.032 0.000 1.908 82 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 82 A C 2.152 179.783 177.584 0.079 0.000 1.181 82 A CA 1.709 53.778 52.037 0.053 0.000 0.627 82 A CB -0.834 18.195 19.000 0.048 0.000 0.818 82 A HN 0.537 nan 8.150 nan 0.000 0.445 83 L N 0.699 121.976 121.223 0.091 0.000 2.056 83 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 83 L C 2.906 179.907 176.870 0.219 0.000 1.078 83 L CA 2.544 57.486 54.840 0.170 0.000 0.749 83 L CB -0.670 41.468 42.059 0.132 0.000 0.901 83 L HN 0.556 nan 8.230 nan 0.000 0.433 84 S N -1.613 114.139 115.700 0.088 0.000 2.368 84 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 84 S C 1.761 176.371 174.600 0.016 0.000 1.030 84 S CA 1.174 59.403 58.200 0.049 0.000 0.999 84 S CB -0.728 62.461 63.200 -0.017 0.000 0.844 84 S HN 0.438 nan 8.310 nan 0.000 0.459 85 D N 1.610 122.012 120.400 0.003 0.000 2.104 85 D HA -0.059 4.580 4.640 -0.002 0.000 0.194 85 D C 1.901 178.157 176.300 -0.073 0.000 0.994 85 D CA 1.114 55.082 54.000 -0.053 0.000 0.830 85 D CB -0.592 40.276 40.800 0.112 0.000 0.959 85 D HN 0.377 nan 8.370 nan 0.000 0.452 86 L N 0.325 121.571 121.223 0.039 0.000 2.017 86 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 86 L C 1.978 178.803 176.870 -0.076 0.000 1.073 86 L CA 1.942 56.785 54.840 0.006 0.000 0.745 86 L CB -0.631 41.439 42.059 0.019 0.000 0.894 86 L HN 0.047 nan 8.230 nan 0.000 0.432 87 H N -0.805 118.269 119.070 0.006 0.000 2.395 87 H HA 0.091 4.646 4.556 -0.001 0.000 0.299 87 H C 2.154 177.367 175.328 -0.191 0.000 1.070 87 H CA 1.381 57.464 56.048 0.060 0.000 1.356 87 H CB -0.315 29.621 29.762 0.291 0.000 1.401 87 H HN 0.490 nan 8.280 nan 0.000 0.524 88 A N 0.285 122.967 122.820 -0.230 0.000 1.898 88 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 88 A C 1.488 178.747 177.584 -0.542 0.000 1.181 88 A CA 1.622 53.258 52.037 -0.669 0.000 0.620 88 A CB -0.192 18.467 19.000 -0.568 0.000 0.819 88 A HN 0.440 nan 8.150 nan 0.000 0.442 89 H N -1.014 117.962 119.070 -0.157 0.000 2.604 89 H HA 0.211 4.765 4.556 -0.002 0.000 0.273 89 H C 1.469 176.735 175.328 -0.103 0.000 0.971 89 H CA 1.125 57.104 56.048 -0.116 0.000 1.249 89 H CB 0.256 29.980 29.762 -0.062 0.000 1.449 89 H HN 0.519 nan 8.280 nan 0.000 0.512 90 K N 0.013 120.407 120.400 -0.011 0.000 2.378 90 K HA 0.217 4.536 4.320 -0.002 0.000 0.222 90 K C 2.137 178.696 176.600 -0.069 0.000 1.178 90 K CA -0.077 56.192 56.287 -0.030 0.000 0.827 90 K CB 0.180 32.667 32.500 -0.022 0.000 1.412 90 K HN -0.040 nan 8.250 nan 0.000 0.443 91 L N 1.153 122.305 121.223 -0.119 0.000 2.027 91 L HA -0.025 4.314 4.340 -0.002 0.000 0.206 91 L C 0.503 177.340 176.870 -0.055 0.000 1.074 91 L CA 0.877 55.643 54.840 -0.124 0.000 0.745 91 L CB -0.400 41.500 42.059 -0.264 0.000 0.898 91 L HN 0.289 nan 8.230 nan 0.000 0.433 92 R N -0.647 119.796 120.500 -0.095 0.000 3.336 92 R HA -0.134 4.205 4.340 -0.002 0.000 0.260 92 R C -0.645 175.724 176.300 0.116 0.000 1.032 92 R CA -0.186 55.843 56.100 -0.117 0.000 0.693 92 R CB -2.099 28.144 30.300 -0.095 0.000 1.134 92 R HN 0.092 nan 8.270 nan 0.000 0.433 93 V N 1.188 121.194 119.914 0.154 0.000 2.572 93 V HA -0.003 4.115 4.120 -0.002 0.000 0.291 93 V C 1.190 177.416 176.094 0.220 0.000 1.039 93 V CA -0.114 62.098 62.300 -0.146 0.000 1.055 93 V CB 1.202 32.763 31.823 -0.437 0.000 0.969 93 V HN 0.198 nan 8.190 nan 0.000 0.482 94 D N 6.458 126.962 120.400 0.173 0.000 2.493 94 D HA 0.030 4.669 4.640 -0.002 0.000 0.240 94 D C -1.576 174.842 176.300 0.197 0.000 1.142 94 D CA -1.153 52.999 54.000 0.253 0.000 0.872 94 D CB 1.840 42.787 40.800 0.245 0.000 1.173 94 D HN 0.268 nan 8.370 nan 0.000 0.467 95 P HA -0.166 nan 4.420 nan 0.000 0.218 95 P C 1.519 178.900 177.300 0.136 0.000 1.146 95 P CA 0.557 63.678 63.100 0.035 0.000 0.820 95 P CB 0.292 31.861 31.700 -0.219 0.000 0.778 96 V N 0.139 120.099 119.914 0.076 0.000 2.392 96 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 96 V C 2.053 178.156 176.094 0.014 0.000 1.059 96 V CA 1.839 64.160 62.300 0.035 0.000 1.051 96 V CB -1.162 30.677 31.823 0.026 0.000 0.658 96 V HN 0.257 nan 8.190 nan 0.000 0.455 97 N N -0.259 118.444 118.700 0.006 0.000 2.309 97 N HA -0.108 4.631 4.740 -0.002 0.000 0.182 97 N C 1.738 177.129 175.510 -0.198 0.000 1.018 97 N CA 1.295 54.273 53.050 -0.120 0.000 0.876 97 N CB -0.286 38.075 38.487 -0.209 0.000 0.972 97 N HN 0.485 nan 8.380 nan 0.000 0.434 98 F N 1.918 121.791 119.950 -0.129 0.000 2.171 98 F HA -0.087 4.439 4.527 -0.002 0.000 0.300 98 F C 2.351 178.081 175.800 -0.117 0.000 1.090 98 F CA 1.058 58.979 58.000 -0.132 0.000 1.293 98 F CB -0.077 38.819 39.000 -0.174 0.000 1.013 98 F HN -0.056 nan 8.300 nan 0.000 0.486 99 K N 0.236 120.663 120.400 0.044 0.000 2.097 99 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 99 K C 1.988 178.541 176.600 -0.077 0.000 1.050 99 K CA 1.144 57.419 56.287 -0.020 0.000 0.938 99 K CB -0.346 32.119 32.500 -0.059 0.000 0.718 99 K HN 0.299 nan 8.250 nan 0.000 0.442 100 L N 0.531 121.639 121.223 -0.192 0.000 2.005 100 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 100 L C 2.446 179.260 176.870 -0.093 0.000 1.072 100 L CA 0.606 55.232 54.840 -0.358 0.000 0.744 100 L CB -0.554 41.165 42.059 -0.566 0.000 0.895 100 L HN 0.145 nan 8.230 nan 0.000 0.433 101 L N -0.252 120.921 121.223 -0.084 0.000 2.042 101 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 101 L C 2.628 179.500 176.870 0.003 0.000 1.076 101 L CA 1.825 56.636 54.840 -0.049 0.000 0.749 101 L CB -0.596 41.396 42.059 -0.112 0.000 0.893 101 L HN 0.103 nan 8.230 nan 0.000 0.432 102 S N -1.377 114.337 115.700 0.022 0.000 2.359 102 S HA -0.296 4.173 4.470 -0.002 0.000 0.224 102 S C 1.938 176.599 174.600 0.103 0.000 1.035 102 S CA 1.490 59.724 58.200 0.056 0.000 1.018 102 S CB -0.662 62.570 63.200 0.054 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 0.632 119.722 119.070 0.034 0.000 2.319 103 H HA -0.095 4.460 4.556 -0.002 0.000 0.299 103 H C 2.162 177.546 175.328 0.093 0.000 1.092 103 H CA 1.863 57.959 56.048 0.080 0.000 1.302 103 H CB -0.817 28.998 29.762 0.089 0.000 1.373 103 H HN 0.382 nan 8.280 nan 0.000 0.497 104 C N -0.009 119.285 119.300 -0.010 0.000 2.440 104 C HA -0.042 4.417 4.460 -0.002 0.000 0.278 104 C C 2.998 177.937 174.990 -0.085 0.000 1.295 104 C CA 0.799 59.769 59.018 -0.080 0.000 1.738 104 C CB -1.143 26.617 27.740 0.033 0.000 1.987 104 C HN 0.549 nan 8.230 nan 0.000 0.492 105 L N -0.078 121.131 121.223 -0.023 0.000 2.046 105 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 105 L C 2.519 179.392 176.870 0.004 0.000 1.077 105 L CA 1.034 55.884 54.840 0.017 0.000 0.747 105 L CB -0.585 41.508 42.059 0.056 0.000 0.896 105 L HN 0.285 nan 8.230 nan 0.000 0.432 106 L N -0.803 120.418 121.223 -0.004 0.000 2.056 106 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 106 L C 2.359 179.112 176.870 -0.195 0.000 1.078 106 L CA 1.515 56.359 54.840 0.008 0.000 0.749 106 L CB -0.305 41.817 42.059 0.106 0.000 0.901 106 L HN -0.071 nan 8.230 nan 0.000 0.433 107 V N -0.959 118.793 119.914 -0.270 0.000 2.407 107 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 107 V C 2.432 178.339 176.094 -0.312 0.000 1.055 107 V CA 2.154 64.251 62.300 -0.337 0.000 1.049 107 V CB -0.935 30.673 31.823 -0.358 0.000 0.662 107 V HN 0.527 nan 8.190 nan 0.000 0.455 108 T N 0.417 114.843 114.554 -0.214 0.000 2.708 108 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 108 T C 1.911 176.477 174.700 -0.224 0.000 1.037 108 T CA 1.577 63.576 62.100 -0.168 0.000 1.146 108 T CB -0.320 68.498 68.868 -0.083 0.000 0.865 108 T HN 0.282 nan 8.240 nan 0.000 0.435 109 L N 0.810 121.919 121.223 -0.190 0.000 1.990 109 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 109 L C 3.077 179.704 176.870 -0.405 0.000 1.072 109 L CA 1.548 56.290 54.840 -0.162 0.000 0.755 109 L CB -0.765 41.324 42.059 0.051 0.000 0.889 109 L HN 0.269 nan 8.230 nan 0.000 0.432 110 A N -0.152 122.158 122.820 -0.851 0.000 1.908 110 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 110 A C 2.468 179.694 177.584 -0.597 0.000 1.181 110 A CA 1.847 53.132 52.037 -1.253 0.000 0.627 110 A CB -0.752 17.369 19.000 -1.465 0.000 0.818 110 A HN 0.441 nan 8.150 nan 0.000 0.445 111 A N -2.014 120.512 122.820 -0.489 0.000 2.067 111 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 111 A C 1.856 179.104 177.584 -0.560 0.000 1.158 111 A CA 1.428 53.186 52.037 -0.465 0.000 0.661 111 A CB -0.597 18.122 19.000 -0.467 0.000 0.801 111 A HN 0.687 nan 8.150 nan 0.000 0.452 112 H N -1.824 117.025 119.070 -0.369 0.000 2.827 112 H HA 0.336 4.890 4.556 -0.002 0.000 0.269 112 H C -0.234 174.987 175.328 -0.177 0.000 1.031 112 H CA 0.170 56.016 56.048 -0.337 0.000 1.202 112 H CB 0.482 29.824 29.762 -0.701 0.000 1.511 112 H HN 0.317 nan 8.280 nan 0.000 0.517 113 L N 2.803 123.989 121.223 -0.062 0.000 2.784 113 L HA 0.210 4.549 4.340 -0.002 0.000 0.241 113 L C -1.672 175.222 176.870 0.039 0.000 1.352 113 L CA -1.313 53.546 54.840 0.031 0.000 0.911 113 L CB 1.315 43.439 42.059 0.108 0.000 1.227 113 L HN -0.078 nan 8.230 nan 0.000 0.501 114 P HA -0.211 nan 4.420 nan 0.000 0.215 114 P C 1.476 178.812 177.300 0.060 0.000 1.153 114 P CA 1.493 64.601 63.100 0.014 0.000 0.853 114 P CB 0.482 32.172 31.700 -0.015 0.000 0.788 115 A N 0.246 123.098 122.820 0.054 0.000 1.930 115 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 115 A C 2.211 179.841 177.584 0.077 0.000 1.175 115 A CA 1.306 53.376 52.037 0.056 0.000 0.627 115 A CB -0.785 18.240 19.000 0.042 0.000 0.815 115 A HN 0.106 nan 8.150 nan 0.000 0.443 116 E N -1.668 118.595 120.200 0.105 0.000 2.276 116 E HA 0.048 4.397 4.350 -0.002 0.000 0.193 116 E C -0.143 176.548 176.600 0.151 0.000 0.983 116 E CA -0.039 56.430 56.400 0.115 0.000 0.861 116 E CB 0.011 29.787 29.700 0.125 0.000 0.817 116 E HN 0.552 nan 8.360 nan 0.000 0.485 117 F N 3.662 123.625 119.950 0.021 0.000 2.666 117 F HA 0.012 4.538 4.527 -0.002 0.000 0.362 117 F C 0.738 176.565 175.800 0.044 0.000 1.190 117 F CA -0.226 57.788 58.000 0.023 0.000 1.328 117 F CB -0.540 38.448 39.000 -0.018 0.000 1.682 117 F HN -0.230 nan 8.300 nan 0.000 0.623 118 T N 0.187 114.708 114.554 -0.055 0.000 2.766 118 T HA 0.174 4.523 4.350 -0.002 0.000 0.295 118 T C -1.449 173.155 174.700 -0.161 0.000 1.024 118 T CA -1.383 60.679 62.100 -0.063 0.000 1.018 118 T CB 0.967 69.815 68.868 -0.034 0.000 1.002 118 T HN 0.088 nan 8.240 nan 0.000 0.532 119 P HA -0.088 nan 4.420 nan 0.000 0.215 119 P C 1.742 178.964 177.300 -0.131 0.000 1.157 119 P CA 1.748 64.786 63.100 -0.104 0.000 0.874 119 P CB -0.398 31.265 31.700 -0.062 0.000 0.790 120 A N -0.782 121.982 122.820 -0.094 0.000 1.908 120 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 120 A C 2.372 179.905 177.584 -0.085 0.000 1.181 120 A CA 1.940 53.930 52.037 -0.078 0.000 0.627 120 A CB -1.684 17.287 19.000 -0.049 0.000 0.818 120 A HN 0.053 nan 8.150 nan 0.000 0.445 121 V N -0.649 119.200 119.914 -0.109 0.000 2.358 121 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 121 V C 2.363 178.366 176.094 -0.152 0.000 1.047 121 V CA 2.166 64.405 62.300 -0.102 0.000 1.035 121 V CB -1.032 30.747 31.823 -0.072 0.000 0.658 121 V HN 0.853 nan 8.190 nan 0.000 0.452 122 H N 0.363 119.102 119.070 -0.551 0.000 2.289 122 H HA -0.280 4.275 4.556 -0.002 0.000 0.294 122 H C 2.263 177.475 175.328 -0.194 0.000 1.095 122 H CA 1.806 57.469 56.048 -0.641 0.000 1.256 122 H CB 0.037 29.287 29.762 -0.853 0.000 1.359 122 H HN 0.421 nan 8.280 nan 0.000 0.487 123 A N 0.115 122.881 122.820 -0.090 0.000 1.883 123 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 123 A C 2.637 180.228 177.584 0.011 0.000 1.186 123 A CA 2.041 54.032 52.037 -0.076 0.000 0.624 123 A CB -0.933 18.007 19.000 -0.101 0.000 0.822 123 A HN 0.530 nan 8.150 nan 0.000 0.444 124 S N -0.256 115.449 115.700 0.009 0.000 2.368 124 S HA -0.093 4.376 4.470 -0.002 0.000 0.225 124 S C 1.847 176.509 174.600 0.103 0.000 1.030 124 S CA 1.452 59.676 58.200 0.039 0.000 0.999 124 S CB -0.458 62.748 63.200 0.010 0.000 0.844 124 S HN 0.485 nan 8.310 nan 0.000 0.459 125 L N 1.032 122.326 121.223 0.118 0.000 2.046 125 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 125 L C 2.409 179.421 176.870 0.237 0.000 1.077 125 L CA 1.411 56.370 54.840 0.198 0.000 0.747 125 L CB -0.532 41.664 42.059 0.228 0.000 0.896 125 L HN 0.248 nan 8.230 nan 0.000 0.432 126 D N 0.164 120.690 120.400 0.209 0.000 2.097 126 D HA -0.197 4.442 4.640 -0.002 0.000 0.195 126 D C 2.177 178.546 176.300 0.114 0.000 0.989 126 D CA 1.372 55.480 54.000 0.179 0.000 0.827 126 D CB 0.140 41.046 40.800 0.178 0.000 0.966 126 D HN 0.082 nan 8.370 nan 0.000 0.456 127 K N -0.843 119.616 120.400 0.098 0.000 2.063 127 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 127 K C 2.129 178.779 176.600 0.084 0.000 1.048 127 K CA 1.059 57.387 56.287 0.067 0.000 0.928 127 K CB -0.371 32.165 32.500 0.060 0.000 0.713 127 K HN 0.215 nan 8.250 nan 0.000 0.442 128 F N 1.776 121.720 119.950 -0.010 0.000 2.113 128 F HA -0.137 4.389 4.527 -0.002 0.000 0.297 128 F C 1.738 177.512 175.800 -0.043 0.000 1.103 128 F CA 1.265 59.245 58.000 -0.032 0.000 1.248 128 F CB -0.231 38.746 39.000 -0.038 0.000 0.999 128 F HN -0.121 nan 8.300 nan 0.000 0.475 129 L N 0.067 121.241 121.223 -0.082 0.000 2.083 129 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 129 L C 2.832 179.595 176.870 -0.179 0.000 1.083 129 L CA 1.069 55.796 54.840 -0.187 0.000 0.752 129 L CB -1.297 40.763 42.059 0.002 0.000 0.899 129 L HN 0.258 nan 8.230 nan 0.000 0.433 130 A N -0.647 122.114 122.820 -0.098 0.000 1.883 130 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 130 A C 2.570 180.053 177.584 -0.169 0.000 1.186 130 A CA 2.254 54.230 52.037 -0.103 0.000 0.624 130 A CB -0.800 18.168 19.000 -0.053 0.000 0.822 130 A HN 0.375 nan 8.150 nan 0.000 0.444 131 S N -0.810 114.774 115.700 -0.193 0.000 2.368 131 S HA -0.120 4.349 4.470 -0.002 0.000 0.225 131 S C 1.913 176.338 174.600 -0.293 0.000 1.030 131 S CA 1.569 59.643 58.200 -0.210 0.000 0.999 131 S CB -0.512 62.590 63.200 -0.164 0.000 0.844 131 S HN 0.294 nan 8.310 nan 0.000 0.459 132 V N 1.520 121.172 119.914 -0.437 0.000 2.343 132 V HA -0.137 3.982 4.120 -0.002 0.000 0.247 132 V C 2.673 178.576 176.094 -0.318 0.000 1.051 132 V CA 2.218 64.264 62.300 -0.423 0.000 1.036 132 V CB -1.015 30.467 31.823 -0.568 0.000 0.654 132 V HN 0.504 nan 8.190 nan 0.000 0.451 133 S N -0.402 115.126 115.700 -0.287 0.000 2.368 133 S HA -0.216 4.253 4.470 -0.002 0.000 0.225 133 S C 2.072 176.365 174.600 -0.512 0.000 1.030 133 S CA 1.957 59.941 58.200 -0.361 0.000 0.999 133 S CB -0.495 62.591 63.200 -0.190 0.000 0.844 133 S HN 0.690 nan 8.310 nan 0.000 0.459 134 T N 2.375 116.720 114.554 -0.348 0.000 2.652 134 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 134 T C 1.965 176.488 174.700 -0.295 0.000 1.039 134 T CA 1.499 63.416 62.100 -0.305 0.000 1.153 134 T CB -0.586 68.159 68.868 -0.206 0.000 0.863 134 T HN 0.197 nan 8.240 nan 0.000 0.428 135 V N 1.540 121.302 119.914 -0.255 0.000 2.287 135 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 135 V C 2.483 178.437 176.094 -0.232 0.000 1.053 135 V CA 1.554 63.732 62.300 -0.203 0.000 1.027 135 V CB -0.709 31.016 31.823 -0.164 0.000 0.646 135 V HN 0.452 nan 8.190 nan 0.000 0.447 136 L N 0.582 121.606 121.223 -0.331 0.000 2.275 136 L HA -0.101 4.238 4.340 -0.002 0.000 0.215 136 L C 2.304 178.930 176.870 -0.406 0.000 1.119 136 L CA 1.797 56.423 54.840 -0.356 0.000 0.790 136 L CB -0.702 41.096 42.059 -0.434 0.000 0.919 136 L HN 0.608 nan 8.230 nan 0.000 0.443 137 T N -5.402 108.790 114.554 -0.603 0.000 3.069 137 T HA 0.024 4.373 4.350 -0.002 0.000 0.252 137 T C 1.792 176.309 174.700 -0.306 0.000 1.053 137 T CA 0.404 62.073 62.100 -0.718 0.000 0.964 137 T CB 0.120 68.329 68.868 -1.098 0.000 1.005 137 T HN 0.304 nan 8.240 nan 0.000 0.532 138 S N 2.116 117.705 115.700 -0.184 0.000 2.419 138 S HA -0.013 4.456 4.470 -0.002 0.000 0.233 138 S C 1.639 176.231 174.600 -0.014 0.000 1.016 138 S CA 0.413 58.551 58.200 -0.103 0.000 0.974 138 S CB -0.441 62.701 63.200 -0.096 0.000 0.786 138 S HN 0.588 nan 8.310 nan 0.000 0.492 139 K N -0.461 119.963 120.400 0.039 0.000 2.372 139 K HA 0.281 4.600 4.320 -0.002 0.000 0.200 139 K C 0.698 177.351 176.600 0.087 0.000 1.022 139 K CA -0.193 56.119 56.287 0.041 0.000 1.125 139 K CB -0.083 32.395 32.500 -0.037 0.000 0.855 139 K HN 0.409 nan 8.250 nan 0.000 0.524 140 Y N 2.053 122.299 120.300 -0.089 0.000 2.315 140 Y HA -0.261 4.289 4.550 -0.001 0.000 0.288 140 Y C 1.134 177.033 175.900 -0.002 0.000 1.154 140 Y CA 0.801 58.871 58.100 -0.051 0.000 1.229 140 Y CB 0.228 38.656 38.460 -0.053 0.000 0.980 140 Y HN 0.157 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.586 120.500 0.143 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.154 56.100 0.089 0.000 0.921 141 R CB 0.000 30.351 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535