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 1yff_1_E 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 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 2 L N 3.050 124.276 121.223 0.005 0.000 2.418 2 L HA 0.707 5.048 4.340 0.001 0.000 0.265 2 L C 0.781 177.656 176.870 0.010 0.000 1.143 2 L CA -0.016 54.836 54.840 0.019 0.000 0.809 2 L CB 1.594 43.681 42.059 0.047 0.000 1.124 2 L HN 0.890 nan 8.230 nan 0.000 0.456 3 S N 0.409 116.115 115.700 0.009 0.000 2.651 3 S HA 0.453 4.924 4.470 0.001 0.000 0.291 3 S C -2.137 172.464 174.600 0.002 0.000 1.141 3 S CA -1.362 56.839 58.200 0.002 0.000 1.027 3 S CB 1.674 64.873 63.200 -0.002 0.000 1.043 3 S HN 0.356 nan 8.310 nan 0.000 0.530 4 P HA 0.058 nan 4.420 nan 0.000 0.222 4 P C 1.214 178.511 177.300 -0.004 0.000 1.147 4 P CA 1.356 64.454 63.100 -0.002 0.000 0.790 4 P CB -0.093 31.606 31.700 -0.003 0.000 0.780 5 A N -0.650 122.167 122.820 -0.005 0.000 1.975 5 A HA -0.118 4.203 4.320 0.001 0.000 0.215 5 A C 1.921 179.501 177.584 -0.007 0.000 1.170 5 A CA 1.351 53.385 52.037 -0.006 0.000 0.656 5 A CB -0.940 18.056 19.000 -0.007 0.000 0.821 5 A HN 0.038 nan 8.150 nan 0.000 0.449 6 D N 0.196 120.594 120.400 -0.003 0.000 2.117 6 D HA -0.085 4.556 4.640 0.001 0.000 0.198 6 D C 1.848 178.143 176.300 -0.009 0.000 0.982 6 D CA 1.165 55.166 54.000 0.002 0.000 0.828 6 D CB -0.163 40.648 40.800 0.018 0.000 0.967 6 D HN 0.460 nan 8.370 nan 0.000 0.464 7 K N -0.021 120.373 120.400 -0.010 0.000 2.097 7 K HA -0.045 4.275 4.320 0.001 0.000 0.205 7 K C 2.079 178.654 176.600 -0.041 0.000 1.050 7 K CA 1.098 57.367 56.287 -0.029 0.000 0.938 7 K CB -0.063 32.430 32.500 -0.013 0.000 0.718 7 K HN 0.051 nan 8.250 nan 0.000 0.442 8 T N 1.153 115.693 114.554 -0.023 0.000 2.737 8 T HA -0.095 4.256 4.350 0.001 0.000 0.265 8 T C 1.481 176.171 174.700 -0.015 0.000 1.038 8 T CA 1.419 63.508 62.100 -0.017 0.000 1.144 8 T CB -0.327 68.535 68.868 -0.009 0.000 0.866 8 T HN 0.338 nan 8.240 nan 0.000 0.434 9 N N 0.514 119.205 118.700 -0.015 0.000 2.244 9 N HA -0.045 4.695 4.740 0.001 0.000 0.183 9 N C 1.761 177.267 175.510 -0.007 0.000 1.016 9 N CA 0.524 53.571 53.050 -0.005 0.000 0.866 9 N CB -0.092 38.392 38.487 -0.005 0.000 0.980 9 N HN 0.134 nan 8.380 nan 0.000 0.430 10 V N 1.520 121.401 119.914 -0.057 0.000 2.346 10 V HA -0.156 3.964 4.120 0.001 0.000 0.244 10 V C 2.024 178.067 176.094 -0.084 0.000 1.037 10 V CA 1.503 63.718 62.300 -0.141 0.000 1.029 10 V CB -0.280 31.323 31.823 -0.366 0.000 0.663 10 V HN 0.214 nan 8.190 nan 0.000 0.454 11 K N 0.359 120.716 120.400 -0.071 0.000 2.097 11 K HA -0.113 4.208 4.320 0.001 0.000 0.206 11 K C 2.261 178.886 176.600 0.043 0.000 1.049 11 K CA 1.478 57.758 56.287 -0.011 0.000 0.933 11 K CB -0.367 32.118 32.500 -0.025 0.000 0.717 11 K HN 0.469 nan 8.250 nan 0.000 0.442 12 A N 1.348 124.187 122.820 0.031 0.000 1.897 12 A HA -0.044 4.276 4.320 0.001 0.000 0.215 12 A C 2.338 179.959 177.584 0.062 0.000 1.181 12 A CA 1.680 53.740 52.037 0.038 0.000 0.620 12 A CB -0.558 18.458 19.000 0.025 0.000 0.821 12 A HN 0.315 nan 8.150 nan 0.000 0.443 13 A N -1.900 120.975 122.820 0.091 0.000 1.897 13 A HA -0.119 4.202 4.320 0.001 0.000 0.215 13 A C 2.088 179.771 177.584 0.166 0.000 1.181 13 A CA 1.094 53.210 52.037 0.131 0.000 0.620 13 A CB -0.767 18.334 19.000 0.168 0.000 0.821 13 A HN 0.804 nan 8.150 nan 0.000 0.443 14 W N 0.757 122.045 121.300 -0.021 0.000 2.595 14 W HA -0.026 4.635 4.660 0.000 0.000 0.257 14 W C 1.806 178.318 176.519 -0.011 0.000 1.267 14 W CA 0.863 58.198 57.345 -0.018 0.000 1.300 14 W CB 0.019 29.428 29.460 -0.085 0.000 1.120 14 W HN 0.417 nan 8.180 nan 0.000 0.618 15 G N 0.232 109.069 108.800 0.061 0.000 2.511 15 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 15 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 15 G C 1.431 176.296 174.900 -0.058 0.000 1.133 15 G CA 0.366 45.465 45.100 -0.002 0.000 0.792 15 G HN -0.039 nan 8.290 nan 0.000 0.539 16 K N 0.508 120.873 120.400 -0.057 0.000 2.444 16 K HA 0.238 4.558 4.320 0.001 0.000 0.193 16 K C 2.090 178.614 176.600 -0.127 0.000 1.024 16 K CA 0.009 56.260 56.287 -0.060 0.000 1.077 16 K CB 0.439 32.931 32.500 -0.013 0.000 0.833 16 K HN 0.286 nan 8.250 nan 0.000 0.517 17 V N 0.144 119.906 119.914 -0.253 0.000 2.283 17 V HA -0.012 4.109 4.120 0.001 0.000 0.239 17 V C 1.897 177.751 176.094 -0.400 0.000 1.035 17 V CA 1.698 63.731 62.300 -0.446 0.000 1.018 17 V CB -0.932 30.378 31.823 -0.856 0.000 0.658 17 V HN 0.479 nan 8.190 nan 0.000 0.459 18 G N 0.747 109.332 108.800 -0.357 0.000 2.752 18 G HA2 -0.440 3.521 3.960 0.001 0.000 0.349 18 G HA3 -0.440 3.521 3.960 0.001 0.000 0.349 18 G C 1.335 176.108 174.900 -0.211 0.000 1.181 18 G CA 1.395 46.364 45.100 -0.219 0.000 0.949 18 G HN 1.126 nan 8.290 nan 0.000 0.562 19 A N -1.305 121.412 122.820 -0.172 0.000 2.067 19 A HA 0.189 4.510 4.320 0.001 0.000 0.217 19 A C 1.807 179.203 177.584 -0.314 0.000 1.156 19 A CA 1.707 53.621 52.037 -0.205 0.000 0.683 19 A CB -0.380 18.505 19.000 -0.191 0.000 0.808 19 A HN 0.742 nan 8.150 nan 0.000 0.455 20 H N -0.544 118.252 119.070 -0.457 0.000 2.547 20 H HA 0.205 4.761 4.556 0.001 0.000 0.266 20 H C 2.234 177.055 175.328 -0.846 0.000 0.988 20 H CA 0.545 56.171 56.048 -0.703 0.000 1.147 20 H CB 0.049 29.162 29.762 -1.082 0.000 1.365 20 H HN 0.573 nan 8.280 nan 0.000 0.589 21 A N 0.859 123.396 122.820 -0.471 0.000 1.892 21 A HA -0.179 4.142 4.320 0.001 0.000 0.218 21 A C 2.768 180.274 177.584 -0.130 0.000 1.188 21 A CA 1.779 53.626 52.037 -0.317 0.000 0.631 21 A CB -1.113 17.779 19.000 -0.180 0.000 0.822 21 A HN 0.470 nan 8.150 nan 0.000 0.447 22 G N -0.954 107.781 108.800 -0.107 0.000 2.422 22 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 22 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 22 G C 1.503 176.400 174.900 -0.005 0.000 1.146 22 G CA 1.086 46.166 45.100 -0.034 0.000 0.769 22 G HN 0.687 nan 8.290 nan 0.000 0.547 23 E N -0.525 119.653 120.200 -0.037 0.000 2.072 23 E HA -0.086 4.264 4.350 0.001 0.000 0.190 23 E C 2.019 178.716 176.600 0.161 0.000 0.982 23 E CA 0.445 56.873 56.400 0.047 0.000 0.803 23 E CB -0.242 29.483 29.700 0.041 0.000 0.755 23 E HN 0.703 nan 8.360 nan 0.000 0.453 24 Y N -0.314 119.917 120.300 -0.115 0.000 2.200 24 Y HA -0.082 4.468 4.550 0.001 0.000 0.290 24 Y C 2.528 178.408 175.900 -0.032 0.000 1.137 24 Y CA 0.327 58.343 58.100 -0.139 0.000 1.163 24 Y CB -0.132 38.206 38.460 -0.204 0.000 0.988 24 Y HN 0.217 nan 8.280 nan 0.000 0.518 25 G N -0.274 108.637 108.800 0.184 0.000 2.422 25 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 25 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 25 G C 1.766 176.723 174.900 0.095 0.000 1.140 25 G CA 0.799 45.988 45.100 0.148 0.000 0.775 25 G HN 0.430 nan 8.290 nan 0.000 0.545 26 A N 0.510 123.386 122.820 0.093 0.000 1.929 26 A HA 0.092 4.412 4.320 0.001 0.000 0.216 26 A C 2.093 179.722 177.584 0.075 0.000 1.176 26 A CA 1.798 53.887 52.037 0.086 0.000 0.628 26 A CB -0.307 18.741 19.000 0.080 0.000 0.816 26 A HN 0.443 nan 8.150 nan 0.000 0.444 27 E N -0.065 120.180 120.200 0.075 0.000 2.072 27 E HA -0.074 4.276 4.350 0.001 0.000 0.191 27 E C 2.120 178.725 176.600 0.008 0.000 0.985 27 E CA 0.864 57.299 56.400 0.057 0.000 0.801 27 E CB -0.208 29.523 29.700 0.053 0.000 0.750 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 0.971 123.792 122.820 0.001 0.000 1.902 28 A HA -0.144 4.177 4.320 0.001 0.000 0.217 28 A C 2.164 179.687 177.584 -0.102 0.000 1.181 28 A CA 1.015 53.033 52.037 -0.032 0.000 0.623 28 A CB -0.592 18.418 19.000 0.016 0.000 0.818 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 L N -1.021 120.123 121.223 -0.130 0.000 2.056 29 L HA -0.159 4.182 4.340 0.001 0.000 0.207 29 L C 2.685 179.277 176.870 -0.462 0.000 1.078 29 L CA 1.646 56.261 54.840 -0.375 0.000 0.749 29 L CB -0.396 41.527 42.059 -0.227 0.000 0.901 29 L HN 0.552 nan 8.230 nan 0.000 0.433 30 E N 0.321 120.473 120.200 -0.080 0.000 2.106 30 E HA -0.209 4.142 4.350 0.001 0.000 0.192 30 E C 2.314 178.929 176.600 0.026 0.000 0.984 30 E CA 0.876 57.332 56.400 0.093 0.000 0.806 30 E CB 0.171 29.958 29.700 0.145 0.000 0.750 30 E HN 0.385 nan 8.360 nan 0.000 0.458 31 R N -0.090 120.386 120.500 -0.040 0.000 2.115 31 R HA -0.070 4.271 4.340 0.001 0.000 0.230 31 R C 2.434 178.704 176.300 -0.050 0.000 1.111 31 R CA 1.368 57.437 56.100 -0.052 0.000 0.976 31 R CB -0.186 30.074 30.300 -0.067 0.000 0.870 31 R HN 0.288 nan 8.270 nan 0.000 0.445 32 M N -0.215 119.336 119.600 -0.083 0.000 2.156 32 M HA -0.089 4.392 4.480 0.001 0.000 0.264 32 M C 1.172 177.515 176.300 0.072 0.000 1.067 32 M CA 1.612 56.923 55.300 0.017 0.000 1.131 32 M CB 0.089 32.593 32.600 -0.158 0.000 1.368 32 M HN 0.007 nan 8.290 nan 0.000 0.416 33 F N 0.772 120.778 119.950 0.094 0.000 2.171 33 F HA -0.135 4.393 4.527 0.001 0.000 0.300 33 F C 2.056 177.880 175.800 0.040 0.000 1.090 33 F CA 1.198 59.246 58.000 0.080 0.000 1.293 33 F CB -1.000 38.028 39.000 0.046 0.000 1.013 33 F HN 0.140 nan 8.300 nan 0.000 0.486 34 L N -1.424 119.898 121.223 0.166 0.000 2.095 34 L HA -0.124 4.217 4.340 0.001 0.000 0.204 34 L C 2.412 179.236 176.870 -0.077 0.000 1.080 34 L CA 1.022 55.889 54.840 0.045 0.000 0.759 34 L CB -0.638 41.427 42.059 0.010 0.000 0.914 34 L HN -0.028 nan 8.230 nan 0.000 0.439 35 S N -0.693 114.874 115.700 -0.222 0.000 2.387 35 S HA 0.016 4.487 4.470 0.001 0.000 0.226 35 S C 0.333 174.443 174.600 -0.817 0.000 1.026 35 S CA 0.911 58.748 58.200 -0.605 0.000 0.972 35 S CB -0.032 62.611 63.200 -0.928 0.000 0.814 35 S HN 0.195 nan 8.310 nan 0.000 0.477 36 F N 0.568 120.576 119.950 0.097 0.000 2.564 36 F HA 0.395 4.923 4.527 0.001 0.000 0.361 36 F C -2.438 173.451 175.800 0.149 0.000 1.161 36 F CA -2.169 55.896 58.000 0.108 0.000 1.198 36 F CB 1.273 40.333 39.000 0.099 0.000 1.424 36 F HN -0.067 nan 8.300 nan 0.000 0.517 37 P HA -0.138 nan 4.420 nan 0.000 0.229 37 P C 1.511 178.942 177.300 0.217 0.000 1.150 37 P CA 1.306 64.526 63.100 0.199 0.000 0.765 37 P CB -0.052 31.719 31.700 0.119 0.000 0.783 38 T N -4.992 109.708 114.554 0.244 0.000 3.055 38 T HA -0.092 4.259 4.350 0.001 0.000 0.265 38 T C 1.689 176.572 174.700 0.305 0.000 1.111 38 T CA 1.482 63.715 62.100 0.221 0.000 1.118 38 T CB -1.428 67.559 68.868 0.198 0.000 0.909 38 T HN 0.194 nan 8.240 nan 0.000 0.501 39 T N 0.182 114.973 114.554 0.395 0.000 2.995 39 T HA 0.104 4.454 4.350 0.001 0.000 0.269 39 T C 1.805 176.903 174.700 0.663 0.000 1.091 39 T CA 0.395 62.812 62.100 0.529 0.000 1.128 39 T CB -0.390 68.727 68.868 0.416 0.000 0.891 39 T HN 0.380 nan 8.240 nan 0.000 0.492 40 K N 1.387 122.073 120.400 0.477 0.000 2.147 40 K HA -0.088 4.232 4.320 0.001 0.000 0.205 40 K C 2.650 179.363 176.600 0.189 0.000 1.049 40 K CA 1.725 58.159 56.287 0.244 0.000 0.936 40 K CB -0.546 32.000 32.500 0.077 0.000 0.722 40 K HN 0.677 nan 8.250 nan 0.000 0.446 41 T N -1.738 112.901 114.554 0.142 0.000 2.977 41 T HA -0.156 4.194 4.350 0.001 0.000 0.271 41 T C 1.529 176.146 174.700 -0.139 0.000 1.105 41 T CA 0.905 62.986 62.100 -0.032 0.000 1.116 41 T CB -0.331 68.458 68.868 -0.131 0.000 0.878 41 T HN 0.189 nan 8.240 nan 0.000 0.509 42 Y N 0.067 120.380 120.300 0.021 0.000 2.544 42 Y HA 0.388 4.939 4.550 0.001 0.000 0.286 42 Y C 0.455 176.083 175.900 -0.454 0.000 1.141 42 Y CA -0.438 57.542 58.100 -0.201 0.000 1.299 42 Y CB 0.099 38.417 38.460 -0.236 0.000 1.030 42 Y HN 0.256 nan 8.280 nan 0.000 0.543 43 F N 0.531 120.495 119.950 0.023 0.000 2.577 43 F HA 0.328 4.856 4.527 0.001 0.000 0.342 43 F C -1.903 173.850 175.800 -0.078 0.000 1.479 43 F CA -1.969 55.920 58.000 -0.185 0.000 1.110 43 F CB 0.847 39.513 39.000 -0.557 0.000 1.306 43 F HN -0.124 nan 8.300 nan 0.000 0.554 44 P HA -0.130 nan 4.420 nan 0.000 0.236 44 P C 1.013 178.441 177.300 0.213 0.000 1.177 44 P CA 1.239 64.425 63.100 0.144 0.000 0.773 44 P CB -0.097 31.644 31.700 0.068 0.000 0.878 45 H N -2.405 116.726 119.070 0.102 0.000 2.539 45 H HA 0.254 4.811 4.556 0.001 0.000 0.269 45 H C 0.135 175.677 175.328 0.356 0.000 0.980 45 H CA -0.717 55.437 56.048 0.176 0.000 1.152 45 H CB -1.082 28.774 29.762 0.156 0.000 1.407 45 H HN 0.115 nan 8.280 nan 0.000 0.564 46 F N 1.399 121.190 119.950 -0.263 0.000 2.432 46 F HA 0.211 4.738 4.527 0.001 0.000 0.329 46 F C 0.198 175.898 175.800 -0.167 0.000 1.076 46 F CA -1.413 56.426 58.000 -0.267 0.000 1.018 46 F CB 1.673 40.476 39.000 -0.327 0.000 1.201 46 F HN -0.012 nan 8.300 nan 0.000 0.489 47 D N 3.094 123.468 120.400 -0.045 0.000 2.347 47 D HA 0.224 4.864 4.640 0.001 0.000 0.235 47 D C 0.045 176.301 176.300 -0.074 0.000 1.149 47 D CA -0.003 53.959 54.000 -0.064 0.000 0.850 47 D CB 0.839 41.581 40.800 -0.097 0.000 1.061 47 D HN 0.428 nan 8.370 nan 0.000 0.487 48 L N 2.570 123.745 121.223 -0.079 0.000 2.628 48 L HA 0.144 4.484 4.340 0.001 0.000 0.229 48 L C 0.950 177.800 176.870 -0.033 0.000 1.137 48 L CA -0.320 54.443 54.840 -0.128 0.000 0.909 48 L CB -0.352 41.529 42.059 -0.297 0.000 1.137 48 L HN 0.319 nan 8.230 nan 0.000 0.470 49 S N -1.904 113.789 115.700 -0.011 0.000 2.593 49 S HA 0.075 4.546 4.470 0.001 0.000 0.269 49 S C 0.057 174.700 174.600 0.071 0.000 1.334 49 S CA -0.568 57.652 58.200 0.033 0.000 1.015 49 S CB 0.617 63.826 63.200 0.015 0.000 0.912 49 S HN 0.269 nan 8.310 nan 0.000 0.541 50 H N 0.695 119.773 119.070 0.012 0.000 3.034 50 H HA 0.371 4.927 4.556 0.001 0.000 0.324 50 H C 1.560 176.893 175.328 0.009 0.000 1.015 50 H CA 1.367 57.427 56.048 0.020 0.000 1.429 50 H CB -0.282 29.490 29.762 0.018 0.000 1.429 50 H HN 1.222 nan 8.280 nan 0.000 0.585 51 G N 3.232 111.731 108.800 -0.501 0.000 2.143 51 G HA2 -0.298 3.663 3.960 0.001 0.000 0.249 51 G HA3 -0.298 3.663 3.960 0.001 0.000 0.249 51 G C 0.423 175.215 174.900 -0.180 0.000 0.981 51 G CA 0.433 45.292 45.100 -0.401 0.000 0.665 51 G HN 0.909 nan 8.290 nan 0.000 0.528 52 S N 0.088 115.719 115.700 -0.116 0.000 2.537 52 S HA 0.551 5.022 4.470 0.001 0.000 0.286 52 S C 1.856 176.389 174.600 -0.113 0.000 1.299 52 S CA 0.717 58.855 58.200 -0.103 0.000 1.067 52 S CB 0.994 64.141 63.200 -0.088 0.000 0.864 52 S HN 1.650 nan 8.310 nan 0.000 0.494 53 A N 4.446 127.188 122.820 -0.130 0.000 2.015 53 A HA -0.066 4.255 4.320 0.001 0.000 0.219 53 A C 2.147 179.630 177.584 -0.169 0.000 1.163 53 A CA 1.311 53.273 52.037 -0.124 0.000 0.646 53 A CB -0.475 18.459 19.000 -0.111 0.000 0.806 53 A HN 0.942 nan 8.150 nan 0.000 0.448 54 Q N -0.722 118.898 119.800 -0.300 0.000 2.096 54 Q HA -0.054 4.287 4.340 0.001 0.000 0.197 54 Q C 2.076 177.840 176.000 -0.394 0.000 0.964 54 Q CA 1.424 56.878 55.803 -0.581 0.000 0.838 54 Q CB -0.143 27.892 28.738 -1.172 0.000 0.906 54 Q HN 0.492 nan 8.270 nan 0.000 0.444 55 V N 1.063 120.875 119.914 -0.169 0.000 2.453 55 V HA -0.215 3.906 4.120 0.001 0.000 0.247 55 V C 2.057 178.218 176.094 0.111 0.000 1.048 55 V CA 1.546 63.912 62.300 0.109 0.000 1.049 55 V CB -0.336 31.579 31.823 0.154 0.000 0.672 55 V HN 0.246 nan 8.190 nan 0.000 0.457 56 K N 0.122 120.538 120.400 0.027 0.000 2.097 56 K HA -0.085 4.236 4.320 0.001 0.000 0.205 56 K C 2.199 178.824 176.600 0.042 0.000 1.050 56 K CA 1.347 57.650 56.287 0.026 0.000 0.938 56 K CB -0.475 32.015 32.500 -0.017 0.000 0.718 56 K HN 0.545 nan 8.250 nan 0.000 0.442 57 G N -0.569 108.249 108.800 0.030 0.000 2.403 57 G HA2 -0.251 3.710 3.960 0.001 0.000 0.216 57 G HA3 -0.251 3.710 3.960 0.001 0.000 0.216 57 G C 1.255 176.246 174.900 0.152 0.000 1.154 57 G CA 0.770 45.905 45.100 0.058 0.000 0.784 57 G HN 0.318 nan 8.290 nan 0.000 0.538 58 H N 0.531 119.672 119.070 0.118 0.000 2.436 58 H HA 0.087 4.644 4.556 0.001 0.000 0.294 58 H C 2.652 178.088 175.328 0.180 0.000 1.048 58 H CA 1.372 57.558 56.048 0.230 0.000 1.353 58 H CB -0.294 29.720 29.762 0.420 0.000 1.414 58 H HN 0.231 nan 8.280 nan 0.000 0.536 59 G N 0.093 108.983 108.800 0.150 0.000 2.432 59 G HA2 -0.285 3.675 3.960 0.001 0.000 0.219 59 G HA3 -0.285 3.675 3.960 0.001 0.000 0.219 59 G C 1.738 176.675 174.900 0.061 0.000 1.135 59 G CA 0.934 46.086 45.100 0.087 0.000 0.767 59 G HN 0.301 nan 8.290 nan 0.000 0.550 60 K N 0.926 121.358 120.400 0.055 0.000 2.097 60 K HA 0.038 4.358 4.320 0.001 0.000 0.205 60 K C 2.357 178.987 176.600 0.049 0.000 1.050 60 K CA 1.231 57.546 56.287 0.046 0.000 0.938 60 K CB -0.225 32.297 32.500 0.036 0.000 0.718 60 K HN 0.269 nan 8.250 nan 0.000 0.442 61 K N -0.379 120.032 120.400 0.019 0.000 2.057 61 K HA -0.042 4.278 4.320 0.001 0.000 0.206 61 K C 1.968 178.568 176.600 -0.000 0.000 1.050 61 K CA 1.309 57.597 56.287 0.003 0.000 0.935 61 K CB -0.108 32.371 32.500 -0.035 0.000 0.715 61 K HN -0.070 nan 8.250 nan 0.000 0.439 62 V N 1.488 121.371 119.914 -0.053 0.000 2.295 62 V HA -0.244 3.877 4.120 0.001 0.000 0.246 62 V C 2.349 178.522 176.094 0.131 0.000 1.049 62 V CA 2.116 64.430 62.300 0.023 0.000 1.024 62 V CB -0.642 31.189 31.823 0.014 0.000 0.648 62 V HN 0.357 nan 8.190 nan 0.000 0.447 63 A N -0.373 122.555 122.820 0.181 0.000 1.969 63 A HA -0.217 4.104 4.320 0.001 0.000 0.218 63 A C 1.938 179.724 177.584 0.337 0.000 1.169 63 A CA 1.852 54.093 52.037 0.339 0.000 0.635 63 A CB -0.523 18.645 19.000 0.280 0.000 0.810 63 A HN 0.535 nan 8.150 nan 0.000 0.445 64 D N -0.084 120.436 120.400 0.202 0.000 2.224 64 D HA 0.051 4.692 4.640 0.001 0.000 0.205 64 D C 2.124 178.527 176.300 0.171 0.000 0.965 64 D CA 1.232 55.339 54.000 0.178 0.000 0.852 64 D CB -0.217 40.654 40.800 0.117 0.000 0.947 64 D HN 0.426 nan 8.370 nan 0.000 0.494 65 A N 0.380 123.288 122.820 0.148 0.000 1.929 65 A HA -0.026 4.295 4.320 0.001 0.000 0.216 65 A C 2.265 179.919 177.584 0.116 0.000 1.176 65 A CA 0.554 52.666 52.037 0.124 0.000 0.628 65 A CB -0.576 18.490 19.000 0.110 0.000 0.816 65 A HN 0.184 nan 8.150 nan 0.000 0.444 66 L N -0.538 120.755 121.223 0.116 0.000 2.201 66 L HA -0.115 4.226 4.340 0.001 0.000 0.212 66 L C 2.538 179.387 176.870 -0.036 0.000 1.105 66 L CA 1.502 56.352 54.840 0.016 0.000 0.775 66 L CB -0.566 41.429 42.059 -0.108 0.000 0.913 66 L HN 0.339 nan 8.230 nan 0.000 0.440 67 T N -1.213 113.450 114.554 0.181 0.000 2.857 67 T HA -0.148 4.203 4.350 0.001 0.000 0.266 67 T C 1.742 176.536 174.700 0.156 0.000 1.048 67 T CA 1.041 63.304 62.100 0.271 0.000 1.139 67 T CB -0.212 68.914 68.868 0.429 0.000 0.874 67 T HN 0.356 nan 8.240 nan 0.000 0.455 68 N N 0.805 119.605 118.700 0.166 0.000 2.331 68 N HA -0.040 4.700 4.740 0.001 0.000 0.180 68 N C 2.034 177.684 175.510 0.233 0.000 1.019 68 N CA 0.930 54.103 53.050 0.205 0.000 0.881 68 N CB -0.038 38.567 38.487 0.197 0.000 0.972 68 N HN 0.366 nan 8.380 nan 0.000 0.435 69 A N 0.545 123.473 122.820 0.179 0.000 1.929 69 A HA -0.016 4.305 4.320 0.001 0.000 0.216 69 A C 2.293 180.031 177.584 0.257 0.000 1.176 69 A CA 0.815 52.980 52.037 0.213 0.000 0.628 69 A CB -0.510 18.593 19.000 0.173 0.000 0.816 69 A HN 0.166 nan 8.150 nan 0.000 0.444 70 V N -0.185 119.791 119.914 0.104 0.000 2.626 70 V HA -0.177 3.944 4.120 0.001 0.000 0.252 70 V C 2.909 178.972 176.094 -0.052 0.000 1.067 70 V CA 1.650 63.879 62.300 -0.118 0.000 1.081 70 V CB -1.001 30.629 31.823 -0.322 0.000 0.686 70 V HN 0.599 nan 8.190 nan 0.000 0.468 71 A N -0.343 122.454 122.820 -0.038 0.000 1.872 71 A HA -0.128 4.193 4.320 0.001 0.000 0.214 71 A C 1.489 178.888 177.584 -0.309 0.000 1.187 71 A CA 1.198 53.122 52.037 -0.189 0.000 0.614 71 A CB -0.500 18.348 19.000 -0.254 0.000 0.826 71 A HN 0.688 nan 8.150 nan 0.000 0.442 72 H N -1.261 117.840 119.070 0.051 0.000 2.499 72 H HA 0.369 4.926 4.556 0.001 0.000 0.262 72 H C 0.929 176.289 175.328 0.052 0.000 1.363 72 H CA 0.044 56.119 56.048 0.044 0.000 1.072 72 H CB 0.643 30.430 29.762 0.042 0.000 1.602 72 H HN 0.152 nan 8.280 nan 0.000 0.526 73 V N 0.151 120.131 119.914 0.110 0.000 2.626 73 V HA -0.194 3.927 4.120 0.001 0.000 0.252 73 V C 1.093 177.234 176.094 0.080 0.000 1.067 73 V CA 1.913 64.285 62.300 0.119 0.000 1.081 73 V CB 0.102 31.979 31.823 0.089 0.000 0.686 73 V HN 0.604 nan 8.190 nan 0.000 0.468 74 D N -0.492 119.945 120.400 0.062 0.000 2.323 74 D HA 0.033 4.674 4.640 0.001 0.000 0.209 74 D C 0.636 176.958 176.300 0.037 0.000 0.973 74 D CA 0.772 54.796 54.000 0.040 0.000 0.874 74 D CB 0.181 41.001 40.800 0.032 0.000 0.930 74 D HN 0.448 nan 8.370 nan 0.000 0.521 75 D N -0.345 120.094 120.400 0.064 0.000 2.849 75 D HA 0.174 4.814 4.640 0.001 0.000 0.314 75 D C 1.116 177.442 176.300 0.044 0.000 1.210 75 D CA -0.117 53.908 54.000 0.042 0.000 0.756 75 D CB 0.072 40.903 40.800 0.050 0.000 1.222 75 D HN -0.140 nan 8.370 nan 0.000 0.521 76 M N 0.000 119.614 119.600 0.023 0.000 2.175 76 M HA -0.006 4.474 4.480 0.001 0.000 0.264 76 M C -0.837 175.450 176.300 -0.022 0.000 1.063 76 M CA 1.453 56.759 55.300 0.010 0.000 1.119 76 M CB -0.832 31.754 32.600 -0.024 0.000 1.377 76 M HN 0.093 nan 8.290 nan 0.000 0.415 77 P HA -0.162 nan 4.420 nan 0.000 0.216 77 P C 0.962 178.303 177.300 0.070 0.000 1.150 77 P CA 1.210 64.224 63.100 -0.144 0.000 0.837 77 P CB -0.275 31.191 31.700 -0.390 0.000 0.786 78 N N -0.690 118.027 118.700 0.028 0.000 2.216 78 N HA -0.103 4.637 4.740 0.001 0.000 0.183 78 N C 1.569 177.083 175.510 0.006 0.000 1.017 78 N CA 1.108 54.183 53.050 0.043 0.000 0.861 78 N CB -0.121 38.367 38.487 0.002 0.000 0.986 78 N HN -0.027 nan 8.380 nan 0.000 0.428 79 A N 1.352 124.151 122.820 -0.036 0.000 1.872 79 A HA 0.023 4.344 4.320 0.001 0.000 0.214 79 A C 1.834 179.414 177.584 -0.006 0.000 1.187 79 A CA 0.765 52.743 52.037 -0.098 0.000 0.614 79 A CB -0.439 18.491 19.000 -0.116 0.000 0.826 79 A HN 0.310 nan 8.150 nan 0.000 0.442 80 L N -0.089 121.163 121.223 0.049 0.000 2.728 80 L HA 0.147 4.488 4.340 0.001 0.000 0.235 80 L C 2.027 178.965 176.870 0.114 0.000 1.197 80 L CA 0.318 55.205 54.840 0.078 0.000 0.992 80 L CB -0.143 41.955 42.059 0.065 0.000 1.263 80 L HN 0.374 nan 8.230 nan 0.000 0.484 81 S N 1.271 117.037 115.700 0.110 0.000 2.374 81 S HA -0.255 4.216 4.470 0.001 0.000 0.227 81 S C 2.173 176.753 174.600 -0.033 0.000 1.037 81 S CA 1.813 60.048 58.200 0.059 0.000 1.024 81 S CB 0.129 63.363 63.200 0.057 0.000 0.861 81 S HN 0.582 nan 8.310 nan 0.000 0.456 82 A N 0.697 123.524 122.820 0.012 0.000 1.968 82 A HA 0.197 4.518 4.320 0.001 0.000 0.217 82 A C 2.167 179.781 177.584 0.050 0.000 1.169 82 A CA 0.909 52.955 52.037 0.015 0.000 0.638 82 A CB -0.534 18.482 19.000 0.027 0.000 0.812 82 A HN 0.566 nan 8.150 nan 0.000 0.446 83 L N -0.441 120.841 121.223 0.098 0.000 2.217 83 L HA -0.098 4.243 4.340 0.001 0.000 0.211 83 L C 2.669 179.696 176.870 0.261 0.000 1.107 83 L CA 1.068 56.033 54.840 0.208 0.000 0.783 83 L CB -0.199 41.993 42.059 0.222 0.000 0.919 83 L HN 0.343 nan 8.230 nan 0.000 0.442 84 S N -0.628 115.139 115.700 0.112 0.000 2.355 84 S HA -0.193 4.278 4.470 0.001 0.000 0.222 84 S C 1.595 176.215 174.600 0.032 0.000 1.031 84 S CA 1.063 59.294 58.200 0.053 0.000 0.993 84 S CB -0.214 62.928 63.200 -0.096 0.000 0.859 84 S HN 0.417 nan 8.310 nan 0.000 0.453 85 D N 1.287 121.671 120.400 -0.027 0.000 2.149 85 D HA -0.087 4.553 4.640 0.001 0.000 0.198 85 D C 1.869 178.215 176.300 0.077 0.000 0.990 85 D CA 0.654 54.666 54.000 0.020 0.000 0.839 85 D CB -0.165 40.631 40.800 -0.007 0.000 0.948 85 D HN 0.207 nan 8.370 nan 0.000 0.460 86 L N 0.252 121.511 121.223 0.060 0.000 2.007 86 L HA -0.157 4.183 4.340 0.001 0.000 0.205 86 L C 2.013 178.885 176.870 0.004 0.000 1.073 86 L CA 1.777 56.612 54.840 -0.009 0.000 0.744 86 L CB -0.839 41.180 42.059 -0.068 0.000 0.898 86 L HN 0.084 nan 8.230 nan 0.000 0.435 87 H N -0.330 118.796 119.070 0.094 0.000 2.395 87 H HA 0.021 4.577 4.556 0.001 0.000 0.299 87 H C 2.136 177.542 175.328 0.130 0.000 1.070 87 H CA 1.604 57.735 56.048 0.139 0.000 1.356 87 H CB 0.042 29.965 29.762 0.267 0.000 1.401 87 H HN 0.503 nan 8.280 nan 0.000 0.524 88 A N -0.258 122.695 122.820 0.222 0.000 1.887 88 A HA -0.094 4.226 4.320 0.001 0.000 0.212 88 A C 1.943 179.622 177.584 0.157 0.000 1.198 88 A CA 1.253 53.375 52.037 0.142 0.000 0.628 88 A CB -0.280 18.758 19.000 0.064 0.000 0.847 88 A HN 0.373 nan 8.150 nan 0.000 0.449 89 H N -0.215 118.866 119.070 0.019 0.000 2.306 89 H HA 0.167 4.724 4.556 0.001 0.000 0.307 89 H C 1.935 177.263 175.328 -0.001 0.000 1.061 89 H CA 1.835 57.882 56.048 -0.003 0.000 1.359 89 H CB -0.041 29.702 29.762 -0.032 0.000 1.407 89 H HN 0.336 nan 8.280 nan 0.000 0.517 90 K N -0.250 120.158 120.400 0.012 0.000 2.005 90 K HA 0.094 4.414 4.320 0.001 0.000 0.206 90 K C 2.421 179.003 176.600 -0.031 0.000 1.044 90 K CA 0.972 57.209 56.287 -0.083 0.000 0.942 90 K CB -0.130 32.309 32.500 -0.102 0.000 0.727 90 K HN 0.135 nan 8.250 nan 0.000 0.439 91 L N 0.400 121.622 121.223 -0.000 0.000 2.217 91 L HA 0.045 4.385 4.340 0.001 0.000 0.211 91 L C 0.044 176.987 176.870 0.121 0.000 1.107 91 L CA 0.297 55.155 54.840 0.030 0.000 0.783 91 L CB -0.237 41.822 42.059 0.000 0.000 0.919 91 L HN 0.234 nan 8.230 nan 0.000 0.442 92 R N 0.059 120.642 120.500 0.137 0.000 3.205 92 R HA -0.136 4.205 4.340 0.001 0.000 0.249 92 R C -0.597 175.846 176.300 0.238 0.000 0.937 92 R CA -0.182 56.015 56.100 0.162 0.000 0.641 92 R CB -2.104 28.266 30.300 0.116 0.000 1.114 92 R HN 0.074 nan 8.270 nan 0.000 0.451 93 V N 1.011 121.076 119.914 0.252 0.000 2.572 93 V HA 0.006 4.127 4.120 0.001 0.000 0.291 93 V C 1.092 177.317 176.094 0.219 0.000 1.039 93 V CA -0.166 62.259 62.300 0.207 0.000 1.055 93 V CB 1.213 33.094 31.823 0.096 0.000 0.969 93 V HN 0.208 nan 8.190 nan 0.000 0.482 94 D N 6.333 126.858 120.400 0.209 0.000 2.371 94 D HA 0.125 4.765 4.640 0.001 0.000 0.256 94 D C -1.534 174.872 176.300 0.175 0.000 1.193 94 D CA -1.708 52.398 54.000 0.178 0.000 0.881 94 D CB 1.912 42.831 40.800 0.197 0.000 1.143 94 D HN 0.248 nan 8.370 nan 0.000 0.473 95 P HA -0.180 nan 4.420 nan 0.000 0.218 95 P C 1.423 178.817 177.300 0.156 0.000 1.146 95 P CA 0.648 63.842 63.100 0.157 0.000 0.820 95 P CB 0.355 32.074 31.700 0.032 0.000 0.778 96 V N -0.764 119.202 119.914 0.086 0.000 2.515 96 V HA -0.252 3.869 4.120 0.001 0.000 0.250 96 V C 1.809 177.892 176.094 -0.019 0.000 1.058 96 V CA 2.020 64.333 62.300 0.022 0.000 1.064 96 V CB -1.485 30.342 31.823 0.007 0.000 0.675 96 V HN 0.187 nan 8.190 nan 0.000 0.461 97 N N -0.073 118.616 118.700 -0.017 0.000 2.223 97 N HA -0.125 4.616 4.740 0.001 0.000 0.185 97 N C 1.627 177.009 175.510 -0.213 0.000 1.016 97 N CA 1.262 54.222 53.050 -0.150 0.000 0.863 97 N CB -0.277 38.034 38.487 -0.292 0.000 0.983 97 N HN 0.429 nan 8.380 nan 0.000 0.429 98 F N 1.229 121.109 119.950 -0.117 0.000 2.259 98 F HA 0.019 4.547 4.527 0.001 0.000 0.298 98 F C 2.054 177.801 175.800 -0.088 0.000 1.088 98 F CA 0.904 58.839 58.000 -0.109 0.000 1.358 98 F CB 0.029 38.958 39.000 -0.119 0.000 1.040 98 F HN -0.078 nan 8.300 nan 0.000 0.505 99 K N 0.095 120.544 120.400 0.082 0.000 2.155 99 K HA -0.072 4.249 4.320 0.001 0.000 0.203 99 K C 1.929 178.511 176.600 -0.030 0.000 1.052 99 K CA 0.997 57.294 56.287 0.017 0.000 0.948 99 K CB -0.226 32.258 32.500 -0.026 0.000 0.728 99 K HN 0.304 nan 8.250 nan 0.000 0.448 100 L N 0.372 121.514 121.223 -0.135 0.000 2.072 100 L HA -0.128 4.213 4.340 0.001 0.000 0.205 100 L C 2.317 179.169 176.870 -0.030 0.000 1.079 100 L CA 0.398 55.092 54.840 -0.244 0.000 0.752 100 L CB -0.342 41.405 42.059 -0.520 0.000 0.906 100 L HN 0.135 nan 8.230 nan 0.000 0.436 101 L N -0.609 120.579 121.223 -0.060 0.000 2.109 101 L HA -0.088 4.253 4.340 0.001 0.000 0.207 101 L C 2.544 179.430 176.870 0.027 0.000 1.086 101 L CA 1.608 56.422 54.840 -0.044 0.000 0.760 101 L CB -0.470 41.510 42.059 -0.132 0.000 0.910 101 L HN 0.051 nan 8.230 nan 0.000 0.437 102 S N -1.172 114.564 115.700 0.060 0.000 2.382 102 S HA -0.262 4.208 4.470 0.001 0.000 0.228 102 S C 1.939 176.634 174.600 0.159 0.000 1.027 102 S CA 1.443 59.707 58.200 0.107 0.000 0.991 102 S CB -0.608 62.655 63.200 0.105 0.000 0.823 102 S HN 0.747 nan 8.310 nan 0.000 0.469 103 H N 0.761 119.873 119.070 0.070 0.000 2.326 103 H HA -0.018 4.539 4.556 0.001 0.000 0.301 103 H C 2.098 177.487 175.328 0.103 0.000 1.081 103 H CA 1.571 57.681 56.048 0.103 0.000 1.334 103 H CB -0.889 28.931 29.762 0.098 0.000 1.385 103 H HN 0.358 nan 8.280 nan 0.000 0.504 104 C N 0.091 119.345 119.300 -0.076 0.000 2.435 104 C HA -0.018 4.442 4.460 0.001 0.000 0.279 104 C C 3.000 177.936 174.990 -0.090 0.000 1.321 104 C CA 0.731 59.663 59.018 -0.142 0.000 1.752 104 C CB -1.156 26.567 27.740 -0.029 0.000 1.959 104 C HN 0.539 nan 8.230 nan 0.000 0.500 105 L N 0.004 121.228 121.223 0.002 0.000 2.093 105 L HA -0.109 4.232 4.340 0.001 0.000 0.208 105 L C 2.456 179.359 176.870 0.055 0.000 1.085 105 L CA 1.274 56.155 54.840 0.068 0.000 0.755 105 L CB -0.375 41.774 42.059 0.150 0.000 0.904 105 L HN 0.367 nan 8.230 nan 0.000 0.435 106 L N -1.470 119.786 121.223 0.054 0.000 2.156 106 L HA -0.139 4.201 4.340 0.001 0.000 0.208 106 L C 2.381 179.122 176.870 -0.216 0.000 1.095 106 L CA 0.478 55.355 54.840 0.061 0.000 0.770 106 L CB -0.317 41.875 42.059 0.221 0.000 0.914 106 L HN 0.060 nan 8.230 nan 0.000 0.439 107 V N -0.638 119.130 119.914 -0.243 0.000 2.453 107 V HA -0.223 3.897 4.120 0.001 0.000 0.247 107 V C 2.500 178.413 176.094 -0.302 0.000 1.048 107 V CA 2.126 64.239 62.300 -0.312 0.000 1.049 107 V CB -0.525 31.105 31.823 -0.322 0.000 0.672 107 V HN 0.463 nan 8.190 nan 0.000 0.457 108 T N 0.428 114.844 114.554 -0.231 0.000 2.777 108 T HA -0.086 4.265 4.350 0.001 0.000 0.266 108 T C 1.902 176.405 174.700 -0.328 0.000 1.040 108 T CA 1.358 63.325 62.100 -0.221 0.000 1.141 108 T CB -0.254 68.503 68.868 -0.185 0.000 0.868 108 T HN 0.280 nan 8.240 nan 0.000 0.444 109 L N 0.701 121.739 121.223 -0.309 0.000 2.093 109 L HA -0.041 4.299 4.340 0.001 0.000 0.208 109 L C 2.976 179.555 176.870 -0.486 0.000 1.085 109 L CA 1.055 55.721 54.840 -0.290 0.000 0.755 109 L CB -0.567 41.481 42.059 -0.018 0.000 0.904 109 L HN 0.249 nan 8.230 nan 0.000 0.435 110 A N -0.177 122.117 122.820 -0.876 0.000 1.929 110 A HA -0.066 4.254 4.320 0.001 0.000 0.216 110 A C 2.440 179.720 177.584 -0.507 0.000 1.176 110 A CA 1.464 52.842 52.037 -1.098 0.000 0.628 110 A CB -0.553 17.675 19.000 -1.286 0.000 0.816 110 A HN 0.371 nan 8.150 nan 0.000 0.444 111 A N -2.102 120.477 122.820 -0.403 0.000 2.119 111 A HA -0.034 4.287 4.320 0.001 0.000 0.216 111 A C 1.921 179.257 177.584 -0.415 0.000 1.152 111 A CA 1.241 53.074 52.037 -0.340 0.000 0.708 111 A CB -0.540 18.279 19.000 -0.302 0.000 0.805 111 A HN 0.671 nan 8.150 nan 0.000 0.460 112 H N -1.728 117.131 119.070 -0.351 0.000 2.615 112 H HA 0.333 4.890 4.556 0.001 0.000 0.275 112 H C -0.280 174.933 175.328 -0.193 0.000 0.981 112 H CA 0.361 56.223 56.048 -0.310 0.000 1.252 112 H CB 0.502 29.914 29.762 -0.584 0.000 1.447 112 H HN 0.272 nan 8.280 nan 0.000 0.498 113 L N 2.229 123.410 121.223 -0.069 0.000 2.457 113 L HA 0.251 4.592 4.340 0.001 0.000 0.252 113 L C -2.079 174.797 176.870 0.010 0.000 1.132 113 L CA -1.430 53.405 54.840 -0.008 0.000 0.938 113 L CB 2.038 44.121 42.059 0.041 0.000 1.246 113 L HN -0.088 nan 8.230 nan 0.000 0.476 114 P HA -0.061 nan 4.420 nan 0.000 0.221 114 P C 1.452 178.799 177.300 0.078 0.000 1.150 114 P CA 0.682 63.799 63.100 0.029 0.000 0.800 114 P CB 0.484 32.178 31.700 -0.010 0.000 0.787 115 A N -0.245 122.610 122.820 0.058 0.000 2.016 115 A HA -0.107 4.214 4.320 0.001 0.000 0.217 115 A C 1.892 179.521 177.584 0.075 0.000 1.162 115 A CA 1.325 53.396 52.037 0.056 0.000 0.662 115 A CB -0.768 18.252 19.000 0.034 0.000 0.812 115 A HN 0.079 nan 8.150 nan 0.000 0.450 116 E N -1.537 118.723 120.200 0.100 0.000 2.385 116 E HA 0.131 4.481 4.350 0.001 0.000 0.194 116 E C 0.144 176.846 176.600 0.170 0.000 1.013 116 E CA 0.003 56.472 56.400 0.114 0.000 0.866 116 E CB -0.063 29.702 29.700 0.109 0.000 0.832 116 E HN 0.509 nan 8.360 nan 0.000 0.500 117 F N 2.502 122.462 119.950 0.016 0.000 2.733 117 F HA 0.109 4.637 4.527 0.001 0.000 0.344 117 F C 0.243 176.066 175.800 0.038 0.000 1.179 117 F CA -0.435 57.576 58.000 0.018 0.000 1.316 117 F CB -0.563 38.423 39.000 -0.023 0.000 1.577 117 F HN -0.209 nan 8.300 nan 0.000 0.591 118 T N -0.268 114.270 114.554 -0.027 0.000 2.868 118 T HA 0.227 4.577 4.350 0.001 0.000 0.292 118 T C -1.504 173.117 174.700 -0.133 0.000 1.028 118 T CA -1.686 60.390 62.100 -0.040 0.000 1.059 118 T CB 1.337 70.197 68.868 -0.012 0.000 0.991 118 T HN 0.057 nan 8.240 nan 0.000 0.531 119 P HA -0.141 nan 4.420 nan 0.000 0.217 119 P C 1.577 178.813 177.300 -0.107 0.000 1.151 119 P CA 1.630 64.679 63.100 -0.084 0.000 0.849 119 P CB -0.232 31.443 31.700 -0.042 0.000 0.787 120 A N -1.110 121.663 122.820 -0.079 0.000 1.968 120 A HA -0.109 4.212 4.320 0.001 0.000 0.217 120 A C 2.214 179.758 177.584 -0.068 0.000 1.169 120 A CA 1.530 53.528 52.037 -0.064 0.000 0.638 120 A CB -1.406 17.570 19.000 -0.040 0.000 0.812 120 A HN 0.060 nan 8.150 nan 0.000 0.446 121 V N -0.837 119.024 119.914 -0.089 0.000 2.591 121 V HA -0.200 3.921 4.120 0.001 0.000 0.249 121 V C 2.303 178.330 176.094 -0.111 0.000 1.053 121 V CA 1.854 64.109 62.300 -0.075 0.000 1.068 121 V CB -1.072 30.724 31.823 -0.044 0.000 0.689 121 V HN 0.842 nan 8.190 nan 0.000 0.462 122 H N 0.631 119.428 119.070 -0.455 0.000 2.353 122 H HA -0.178 4.379 4.556 0.001 0.000 0.300 122 H C 2.272 177.492 175.328 -0.181 0.000 1.090 122 H CA 1.418 57.125 56.048 -0.568 0.000 1.327 122 H CB 0.151 29.442 29.762 -0.786 0.000 1.383 122 H HN 0.412 nan 8.280 nan 0.000 0.508 123 A N 0.122 122.890 122.820 -0.086 0.000 1.902 123 A HA -0.164 4.157 4.320 0.001 0.000 0.217 123 A C 2.572 180.155 177.584 -0.003 0.000 1.181 123 A CA 1.803 53.788 52.037 -0.086 0.000 0.623 123 A CB -0.693 18.248 19.000 -0.098 0.000 0.818 123 A HN 0.496 nan 8.150 nan 0.000 0.443 124 S N -0.273 115.433 115.700 0.010 0.000 2.383 124 S HA -0.028 4.443 4.470 0.001 0.000 0.227 124 S C 1.789 176.450 174.600 0.102 0.000 1.026 124 S CA 1.313 59.537 58.200 0.040 0.000 0.981 124 S CB -0.365 62.844 63.200 0.015 0.000 0.818 124 S HN 0.474 nan 8.310 nan 0.000 0.472 125 L N 1.084 122.384 121.223 0.128 0.000 2.109 125 L HA -0.081 4.260 4.340 0.001 0.000 0.207 125 L C 2.312 179.336 176.870 0.256 0.000 1.086 125 L CA 1.212 56.183 54.840 0.219 0.000 0.760 125 L CB -0.433 41.776 42.059 0.250 0.000 0.910 125 L HN 0.247 nan 8.230 nan 0.000 0.437 126 D N 0.138 120.663 120.400 0.209 0.000 2.117 126 D HA -0.210 4.431 4.640 0.001 0.000 0.197 126 D C 2.132 178.497 176.300 0.108 0.000 0.987 126 D CA 1.392 55.496 54.000 0.173 0.000 0.829 126 D CB 0.201 41.084 40.800 0.138 0.000 0.961 126 D HN 0.086 nan 8.370 nan 0.000 0.460 127 K N -0.984 119.472 120.400 0.094 0.000 2.097 127 K HA -0.068 4.253 4.320 0.001 0.000 0.205 127 K C 1.874 178.519 176.600 0.075 0.000 1.050 127 K CA 0.801 57.124 56.287 0.060 0.000 0.938 127 K CB -0.252 32.277 32.500 0.048 0.000 0.718 127 K HN 0.195 nan 8.250 nan 0.000 0.442 128 F N 1.607 121.546 119.950 -0.018 0.000 2.084 128 F HA -0.131 4.397 4.527 0.001 0.000 0.296 128 F C 1.596 177.366 175.800 -0.050 0.000 1.111 128 F CA 1.355 59.329 58.000 -0.044 0.000 1.224 128 F CB -0.299 38.666 39.000 -0.058 0.000 0.991 128 F HN -0.143 nan 8.300 nan 0.000 0.471 129 L N 0.177 121.317 121.223 -0.138 0.000 2.131 129 L HA -0.185 4.156 4.340 0.001 0.000 0.210 129 L C 2.765 179.523 176.870 -0.186 0.000 1.092 129 L CA 1.117 55.822 54.840 -0.225 0.000 0.759 129 L CB -1.242 40.829 42.059 0.020 0.000 0.903 129 L HN 0.308 nan 8.230 nan 0.000 0.435 130 A N -0.789 121.967 122.820 -0.106 0.000 1.930 130 A HA -0.145 4.176 4.320 0.001 0.000 0.217 130 A C 2.508 179.997 177.584 -0.159 0.000 1.175 130 A CA 1.817 53.797 52.037 -0.096 0.000 0.627 130 A CB -0.436 18.536 19.000 -0.048 0.000 0.815 130 A HN 0.349 nan 8.150 nan 0.000 0.443 131 S N -0.414 115.171 115.700 -0.191 0.000 2.383 131 S HA -0.100 4.371 4.470 0.001 0.000 0.227 131 S C 1.854 176.286 174.600 -0.279 0.000 1.026 131 S CA 1.363 59.440 58.200 -0.206 0.000 0.981 131 S CB -0.313 62.785 63.200 -0.169 0.000 0.818 131 S HN 0.342 nan 8.310 nan 0.000 0.472 132 V N 1.631 121.302 119.914 -0.406 0.000 2.427 132 V HA -0.114 4.007 4.120 0.001 0.000 0.248 132 V C 2.356 178.262 176.094 -0.313 0.000 1.051 132 V CA 1.680 63.743 62.300 -0.394 0.000 1.048 132 V CB -0.843 30.650 31.823 -0.549 0.000 0.666 132 V HN 0.413 nan 8.190 nan 0.000 0.456 133 S N -0.037 115.484 115.700 -0.299 0.000 2.368 133 S HA -0.203 4.268 4.470 0.001 0.000 0.225 133 S C 2.089 176.378 174.600 -0.518 0.000 1.030 133 S CA 1.972 59.911 58.200 -0.435 0.000 0.999 133 S CB -0.448 62.622 63.200 -0.218 0.000 0.844 133 S HN 0.679 nan 8.310 nan 0.000 0.459 134 T N 2.009 116.373 114.554 -0.317 0.000 2.788 134 T HA -0.037 4.313 4.350 0.001 0.000 0.268 134 T C 1.911 176.475 174.700 -0.226 0.000 1.044 134 T CA 1.066 63.017 62.100 -0.249 0.000 1.139 134 T CB -0.354 68.406 68.868 -0.179 0.000 0.867 134 T HN 0.190 nan 8.240 nan 0.000 0.454 135 V N 1.505 121.289 119.914 -0.217 0.000 2.358 135 V HA -0.030 4.091 4.120 0.001 0.000 0.246 135 V C 2.331 178.401 176.094 -0.040 0.000 1.047 135 V CA 1.322 63.550 62.300 -0.121 0.000 1.035 135 V CB -0.547 31.205 31.823 -0.118 0.000 0.658 135 V HN 0.471 nan 8.190 nan 0.000 0.452 136 L N 0.485 121.571 121.223 -0.227 0.000 2.395 136 L HA -0.034 4.307 4.340 0.001 0.000 0.218 136 L C 2.388 179.069 176.870 -0.315 0.000 1.130 136 L CA 1.540 56.228 54.840 -0.252 0.000 0.826 136 L CB -0.881 40.956 42.059 -0.371 0.000 0.941 136 L HN 0.546 nan 8.230 nan 0.000 0.451 137 T N -4.104 110.197 114.554 -0.422 0.000 3.081 137 T HA 0.053 4.403 4.350 0.001 0.000 0.250 137 T C 0.886 175.524 174.700 -0.102 0.000 1.100 137 T CA 0.031 61.952 62.100 -0.297 0.000 1.038 137 T CB -0.072 68.579 68.868 -0.361 0.000 0.962 137 T HN 0.257 nan 8.240 nan 0.000 0.516 138 S N 0.692 116.369 115.700 -0.039 0.000 2.509 138 S HA 0.592 5.063 4.470 0.001 0.000 0.297 138 S C -0.854 173.815 174.600 0.114 0.000 1.118 138 S CA -1.057 57.175 58.200 0.053 0.000 1.074 138 S CB 1.629 64.872 63.200 0.072 0.000 1.038 138 S HN 0.291 nan 8.310 nan 0.000 0.498 139 K N 2.156 122.578 120.400 0.037 0.000 2.253 139 K HA 0.312 4.633 4.320 0.001 0.000 0.277 139 K C -1.157 175.443 176.600 -0.000 0.000 1.053 139 K CA -0.500 55.731 56.287 -0.094 0.000 0.892 139 K CB 0.568 32.963 32.500 -0.175 0.000 1.102 139 K HN 0.850 nan 8.250 nan 0.000 0.469 140 Y N 0.235 120.487 120.300 -0.080 0.000 2.577 140 Y HA 0.461 5.012 4.550 0.001 0.000 0.307 140 Y C -0.186 175.682 175.900 -0.052 0.000 0.940 140 Y CA -1.285 56.777 58.100 -0.064 0.000 1.132 140 Y CB -0.118 38.309 38.460 -0.054 0.000 1.184 140 Y HN 0.239 nan 8.280 nan 0.000 0.611 141 R N 0.000 120.429 120.500 -0.118 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 141 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535