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 1fn3_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 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 2 L N 6.826 128.050 121.223 0.001 0.000 2.257 2 L HA 0.724 5.065 4.340 0.001 0.000 0.290 2 L C 0.688 177.562 176.870 0.007 0.000 1.044 2 L CA 0.360 55.206 54.840 0.010 0.000 0.810 2 L CB 1.792 43.865 42.059 0.024 0.000 1.193 2 L HN 0.854 nan 8.230 nan 0.000 0.425 3 S N 4.651 120.354 115.700 0.005 0.000 2.632 3 S HA 0.375 4.846 4.470 0.001 0.000 0.267 3 S C -2.025 172.576 174.600 0.001 0.000 1.276 3 S CA -1.178 57.023 58.200 0.002 0.000 0.998 3 S CB 0.558 63.758 63.200 -0.001 0.000 0.953 3 S HN 0.509 nan 8.310 nan 0.000 0.547 4 P HA 0.156 nan 4.420 nan 0.000 0.242 4 P C 0.911 178.208 177.300 -0.006 0.000 1.197 4 P CA 0.447 63.544 63.100 -0.005 0.000 0.765 4 P CB -0.276 31.420 31.700 -0.006 0.000 0.936 5 A N 0.653 123.471 122.820 -0.003 0.000 1.872 5 A HA -0.176 4.144 4.320 0.001 0.000 0.214 5 A C 1.686 179.269 177.584 -0.001 0.000 1.187 5 A CA 1.950 53.985 52.037 -0.002 0.000 0.614 5 A CB -1.241 17.758 19.000 -0.002 0.000 0.826 5 A HN 0.150 nan 8.150 nan 0.000 0.442 6 D N -0.019 120.383 120.400 0.002 0.000 2.194 6 D HA -0.065 4.575 4.640 0.001 0.000 0.204 6 D C 1.900 178.190 176.300 -0.016 0.000 0.964 6 D CA 1.085 55.089 54.000 0.007 0.000 0.846 6 D CB -0.047 40.769 40.800 0.026 0.000 0.962 6 D HN 0.430 nan 8.370 nan 0.000 0.490 7 K N 0.483 120.871 120.400 -0.019 0.000 2.057 7 K HA -0.091 4.229 4.320 0.001 0.000 0.207 7 K C 2.080 178.647 176.600 -0.056 0.000 1.049 7 K CA 1.671 57.933 56.287 -0.043 0.000 0.931 7 K CB -0.605 31.881 32.500 -0.023 0.000 0.714 7 K HN 0.325 nan 8.250 nan 0.000 0.440 8 T N -1.238 113.297 114.554 -0.032 0.000 3.035 8 T HA -0.032 4.318 4.350 0.001 0.000 0.259 8 T C 1.702 176.392 174.700 -0.018 0.000 1.078 8 T CA 0.793 62.878 62.100 -0.025 0.000 1.132 8 T CB -0.232 68.627 68.868 -0.015 0.000 0.900 8 T HN 0.184 nan 8.240 nan 0.000 0.480 9 N N 1.667 120.359 118.700 -0.014 0.000 2.006 9 N HA -0.155 4.585 4.740 0.001 0.000 0.196 9 N C 2.021 177.535 175.510 0.008 0.000 1.057 9 N CA 2.419 55.471 53.050 0.003 0.000 0.853 9 N CB -0.379 38.114 38.487 0.010 0.000 1.051 9 N HN 0.342 nan 8.380 nan 0.000 0.423 10 V N -1.427 118.473 119.914 -0.024 0.000 2.720 10 V HA -0.080 4.041 4.120 0.001 0.000 0.256 10 V C 1.893 177.974 176.094 -0.022 0.000 1.082 10 V CA 1.354 63.630 62.300 -0.039 0.000 1.101 10 V CB -0.564 31.109 31.823 -0.249 0.000 0.693 10 V HN 0.241 nan 8.190 nan 0.000 0.479 11 K N 0.936 121.307 120.400 -0.047 0.000 2.209 11 K HA 0.050 4.370 4.320 0.001 0.000 0.204 11 K C 2.138 178.754 176.600 0.026 0.000 1.048 11 K CA 1.555 57.834 56.287 -0.015 0.000 0.940 11 K CB -0.268 32.214 32.500 -0.029 0.000 0.729 11 K HN 0.667 nan 8.250 nan 0.000 0.451 12 A N 0.266 123.101 122.820 0.026 0.000 2.014 12 A HA 0.243 4.563 4.320 0.001 0.000 0.210 12 A C 2.175 179.787 177.584 0.048 0.000 1.188 12 A CA 0.919 52.973 52.037 0.028 0.000 0.731 12 A CB -0.067 18.944 19.000 0.019 0.000 0.858 12 A HN 0.211 nan 8.150 nan 0.000 0.464 13 A N -0.803 122.066 122.820 0.081 0.000 1.826 13 A HA -0.108 4.212 4.320 0.001 0.000 0.214 13 A C 2.091 179.760 177.584 0.142 0.000 1.212 13 A CA 1.262 53.375 52.037 0.126 0.000 0.605 13 A CB -1.125 17.981 19.000 0.176 0.000 0.861 13 A HN 0.779 nan 8.150 nan 0.000 0.447 14 W N 1.260 122.555 121.300 -0.008 0.000 2.421 14 W HA -0.124 4.536 4.660 0.000 0.000 0.270 14 W C 1.872 178.379 176.519 -0.020 0.000 1.233 14 W CA 1.410 58.751 57.345 -0.008 0.000 1.226 14 W CB -0.365 29.054 29.460 -0.069 0.000 1.121 14 W HN 0.381 nan 8.180 nan 0.000 0.579 15 G N 1.063 109.891 108.800 0.047 0.000 2.450 15 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 15 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 15 G C 1.565 176.395 174.900 -0.117 0.000 1.130 15 G CA 0.649 45.734 45.100 -0.025 0.000 0.760 15 G HN 0.048 nan 8.290 nan 0.000 0.557 16 K N 0.320 120.653 120.400 -0.112 0.000 2.362 16 K HA 0.064 4.385 4.320 0.001 0.000 0.200 16 K C 2.454 178.922 176.600 -0.221 0.000 1.046 16 K CA 0.233 56.448 56.287 -0.119 0.000 0.952 16 K CB -0.251 32.211 32.500 -0.063 0.000 0.753 16 K HN 0.321 nan 8.250 nan 0.000 0.466 17 V N 0.121 119.790 119.914 -0.410 0.000 2.231 17 V HA -0.121 3.999 4.120 0.001 0.000 0.240 17 V C 1.994 177.838 176.094 -0.416 0.000 1.039 17 V CA 1.963 63.890 62.300 -0.622 0.000 0.998 17 V CB -1.023 30.154 31.823 -1.077 0.000 0.639 17 V HN 0.546 nan 8.190 nan 0.000 0.451 18 G N 0.448 109.004 108.800 -0.406 0.000 2.952 18 G HA2 -0.439 3.521 3.960 0.001 0.000 0.346 18 G HA3 -0.439 3.521 3.960 0.001 0.000 0.346 18 G C 1.311 176.083 174.900 -0.213 0.000 1.191 18 G CA 1.235 46.197 45.100 -0.229 0.000 0.961 18 G HN 1.256 nan 8.290 nan 0.000 0.588 19 A N -0.755 121.928 122.820 -0.227 0.000 2.209 19 A HA 0.200 4.521 4.320 0.001 0.000 0.212 19 A C 1.760 179.116 177.584 -0.380 0.000 1.158 19 A CA 1.811 53.688 52.037 -0.266 0.000 0.742 19 A CB -0.426 18.404 19.000 -0.284 0.000 0.790 19 A HN 0.732 nan 8.150 nan 0.000 0.472 20 H N -1.156 117.667 119.070 -0.413 0.000 2.539 20 H HA 0.262 4.818 4.556 0.001 0.000 0.269 20 H C 2.191 177.223 175.328 -0.494 0.000 0.980 20 H CA 0.661 56.349 56.048 -0.599 0.000 1.152 20 H CB 0.127 29.096 29.762 -1.321 0.000 1.407 20 H HN 0.544 nan 8.280 nan 0.000 0.564 21 A N 0.652 123.326 122.820 -0.243 0.000 2.070 21 A HA -0.078 4.242 4.320 0.001 0.000 0.220 21 A C 2.652 180.254 177.584 0.030 0.000 1.159 21 A CA 1.362 53.351 52.037 -0.079 0.000 0.656 21 A CB -0.716 18.288 19.000 0.007 0.000 0.800 21 A HN 0.429 nan 8.150 nan 0.000 0.453 22 G N 0.011 108.805 108.800 -0.009 0.000 2.408 22 G HA2 -0.091 3.870 3.960 0.001 0.000 0.215 22 G HA3 -0.091 3.870 3.960 0.001 0.000 0.215 22 G C 1.399 176.335 174.900 0.060 0.000 1.156 22 G CA 0.886 46.001 45.100 0.025 0.000 0.793 22 G HN 0.723 nan 8.290 nan 0.000 0.535 23 E N -0.418 119.831 120.200 0.082 0.000 2.057 23 E HA 0.014 4.365 4.350 0.001 0.000 0.190 23 E C 1.518 178.239 176.600 0.201 0.000 0.969 23 E CA 0.188 56.667 56.400 0.132 0.000 0.812 23 E CB -0.425 29.364 29.700 0.150 0.000 0.777 23 E HN 0.534 nan 8.360 nan 0.000 0.455 24 Y N 1.117 121.396 120.300 -0.035 0.000 2.621 24 Y HA -0.012 4.538 4.550 0.001 0.000 0.330 24 Y C 1.710 177.642 175.900 0.053 0.000 1.219 24 Y CA -0.119 57.970 58.100 -0.019 0.000 1.286 24 Y CB 0.216 38.625 38.460 -0.085 0.000 1.053 24 Y HN 0.203 nan 8.280 nan 0.000 0.498 25 G N -1.631 107.285 108.800 0.194 0.000 2.754 25 G HA2 0.058 4.019 3.960 0.001 0.000 0.205 25 G HA3 0.058 4.019 3.960 0.001 0.000 0.205 25 G C 1.597 176.542 174.900 0.075 0.000 1.213 25 G CA 0.441 45.627 45.100 0.144 0.000 0.616 25 G HN 0.272 nan 8.290 nan 0.000 0.900 26 A N 1.360 124.231 122.820 0.085 0.000 1.927 26 A HA -0.082 4.238 4.320 0.001 0.000 0.220 26 A C 1.952 179.566 177.584 0.050 0.000 1.185 26 A CA 2.149 54.230 52.037 0.074 0.000 0.639 26 A CB -0.328 18.722 19.000 0.083 0.000 0.820 26 A HN 0.396 nan 8.150 nan 0.000 0.451 27 E N -0.862 119.374 120.200 0.059 0.000 2.472 27 E HA 0.239 4.589 4.350 0.001 0.000 0.196 27 E C 1.688 178.279 176.600 -0.014 0.000 1.033 27 E CA 0.625 57.050 56.400 0.041 0.000 0.886 27 E CB -0.024 29.723 29.700 0.077 0.000 0.944 27 E HN 0.585 nan 8.360 nan 0.000 0.492 28 A N 0.890 123.702 122.820 -0.013 0.000 2.208 28 A HA 0.110 4.431 4.320 0.001 0.000 0.209 28 A C 2.047 179.561 177.584 -0.116 0.000 1.161 28 A CA 0.211 52.226 52.037 -0.038 0.000 0.782 28 A CB -0.208 18.805 19.000 0.023 0.000 0.816 28 A HN 0.100 nan 8.150 nan 0.000 0.477 29 L N -1.373 119.729 121.223 -0.201 0.000 2.130 29 L HA -0.003 4.337 4.340 0.001 0.000 0.200 29 L C 2.432 178.892 176.870 -0.683 0.000 1.075 29 L CA 0.968 55.510 54.840 -0.498 0.000 0.768 29 L CB -0.280 41.445 42.059 -0.557 0.000 0.933 29 L HN 0.410 nan 8.230 nan 0.000 0.451 30 E N 0.216 120.184 120.200 -0.388 0.000 2.396 30 E HA -0.226 4.124 4.350 0.001 0.000 0.200 30 E C 2.073 178.651 176.600 -0.037 0.000 1.023 30 E CA 0.764 57.090 56.400 -0.123 0.000 0.857 30 E CB 0.240 29.962 29.700 0.036 0.000 0.775 30 E HN 0.319 nan 8.360 nan 0.000 0.525 31 R N -0.378 120.073 120.500 -0.081 0.000 2.090 31 R HA 0.093 4.433 4.340 0.001 0.000 0.219 31 R C 2.426 178.751 176.300 0.041 0.000 1.100 31 R CA 0.763 56.846 56.100 -0.029 0.000 0.991 31 R CB -0.076 30.194 30.300 -0.051 0.000 0.893 31 R HN 0.172 nan 8.270 nan 0.000 0.443 32 M N -0.211 119.406 119.600 0.028 0.000 2.296 32 M HA -0.114 4.366 4.480 0.001 0.000 0.265 32 M C 0.784 177.267 176.300 0.305 0.000 1.064 32 M CA 1.536 56.948 55.300 0.187 0.000 1.109 32 M CB 0.090 32.707 32.600 0.028 0.000 1.396 32 M HN 0.066 nan 8.290 nan 0.000 0.430 33 F N 1.016 120.981 119.950 0.024 0.000 2.074 33 F HA -0.047 4.480 4.527 0.001 0.000 0.293 33 F C 2.086 177.891 175.800 0.009 0.000 1.116 33 F CA 1.189 59.184 58.000 -0.009 0.000 1.212 33 F CB -1.235 37.729 39.000 -0.060 0.000 0.998 33 F HN 0.120 nan 8.300 nan 0.000 0.471 34 L N -1.089 120.257 121.223 0.206 0.000 2.291 34 L HA -0.125 4.216 4.340 0.001 0.000 0.214 34 L C 2.141 179.007 176.870 -0.006 0.000 1.120 34 L CA 0.713 55.597 54.840 0.074 0.000 0.799 34 L CB -0.519 41.562 42.059 0.036 0.000 0.925 34 L HN 0.026 nan 8.230 nan 0.000 0.446 35 S N -1.099 114.576 115.700 -0.043 0.000 2.357 35 S HA 0.156 4.627 4.470 0.001 0.000 0.209 35 S C 0.380 174.790 174.600 -0.318 0.000 1.023 35 S CA 0.145 58.177 58.200 -0.280 0.000 0.933 35 S CB -0.119 62.782 63.200 -0.499 0.000 0.897 35 S HN 0.056 nan 8.310 nan 0.000 0.529 36 F N 2.712 122.713 119.950 0.085 0.000 2.424 36 F HA 0.382 4.909 4.527 0.000 0.000 0.356 36 F C -2.267 173.590 175.800 0.096 0.000 1.110 36 F CA -2.141 55.911 58.000 0.087 0.000 1.161 36 F CB 0.707 39.764 39.000 0.094 0.000 1.115 36 F HN 0.075 nan 8.300 nan 0.000 0.507 37 P HA 0.101 nan 4.420 nan 0.000 0.248 37 P C 0.484 177.870 177.300 0.143 0.000 1.708 37 P CA 0.134 63.316 63.100 0.137 0.000 1.062 37 P CB 0.200 31.950 31.700 0.084 0.000 1.562 38 T N -4.251 110.426 114.554 0.204 0.000 3.393 38 T HA 0.174 4.525 4.350 0.001 0.000 0.298 38 T C 0.396 175.278 174.700 0.304 0.000 1.004 38 T CA -0.092 62.133 62.100 0.210 0.000 0.956 38 T CB -0.689 68.288 68.868 0.182 0.000 1.182 38 T HN -0.056 nan 8.240 nan 0.000 0.497 39 T N 0.026 114.761 114.554 0.302 0.000 3.058 39 T HA 0.234 4.584 4.350 0.001 0.000 0.278 39 T C 1.026 175.995 174.700 0.449 0.000 0.974 39 T CA -0.441 61.877 62.100 0.364 0.000 0.893 39 T CB 0.195 69.236 68.868 0.289 0.000 1.138 39 T HN 0.538 nan 8.240 nan 0.000 0.529 40 K N 1.314 121.831 120.400 0.195 0.000 2.358 40 K HA 0.184 4.504 4.320 0.001 0.000 0.200 40 K C 1.777 178.444 176.600 0.112 0.000 1.030 40 K CA 0.210 56.430 56.287 -0.112 0.000 1.097 40 K CB -0.242 31.935 32.500 -0.539 0.000 0.862 40 K HN 0.237 nan 8.250 nan 0.000 0.534 41 T N -1.907 112.771 114.554 0.207 0.000 3.055 41 T HA -0.048 4.302 4.350 0.001 0.000 0.265 41 T C 1.213 175.873 174.700 -0.066 0.000 1.111 41 T CA 0.563 62.678 62.100 0.025 0.000 1.118 41 T CB -0.413 68.412 68.868 -0.071 0.000 0.909 41 T HN 0.200 nan 8.240 nan 0.000 0.501 42 Y N 0.499 120.858 120.300 0.098 0.000 2.490 42 Y HA 0.387 4.938 4.550 0.001 0.000 0.285 42 Y C 0.298 176.029 175.900 -0.282 0.000 1.117 42 Y CA -0.969 57.082 58.100 -0.082 0.000 1.262 42 Y CB -0.021 38.357 38.460 -0.136 0.000 1.043 42 Y HN 0.202 nan 8.280 nan 0.000 0.553 43 F N 1.666 121.554 119.950 -0.103 0.000 2.319 43 F HA 0.381 4.909 4.527 0.001 0.000 0.356 43 F C -1.962 173.763 175.800 -0.125 0.000 1.100 43 F CA -3.330 54.435 58.000 -0.392 0.000 1.220 43 F CB 0.695 39.360 39.000 -0.560 0.000 1.506 43 F HN -0.115 nan 8.300 nan 0.000 0.512 44 P HA -0.055 nan 4.420 nan 0.000 0.232 44 P C 1.193 178.668 177.300 0.292 0.000 1.170 44 P CA 1.190 64.417 63.100 0.213 0.000 0.824 44 P CB 0.154 31.941 31.700 0.145 0.000 0.896 45 H N -1.542 117.628 119.070 0.167 0.000 2.465 45 H HA 0.179 4.736 4.556 0.001 0.000 0.289 45 H C 1.473 176.976 175.328 0.293 0.000 1.022 45 H CA -0.373 55.793 56.048 0.196 0.000 1.340 45 H CB -1.613 28.263 29.762 0.189 0.000 1.437 45 H HN 0.073 nan 8.280 nan 0.000 0.539 46 F N 1.558 121.398 119.950 -0.184 0.000 2.142 46 F HA 0.075 4.603 4.527 0.001 0.000 0.262 46 F C 0.849 176.648 175.800 -0.002 0.000 1.157 46 F CA 0.405 58.354 58.000 -0.085 0.000 1.267 46 F CB 0.306 39.314 39.000 0.014 0.000 1.637 46 F HN 0.103 nan 8.300 nan 0.000 0.484 47 D N -0.264 120.284 120.400 0.248 0.000 2.857 47 D HA 0.328 4.968 4.640 0.001 0.000 0.227 47 D C -0.844 175.534 176.300 0.131 0.000 1.192 47 D CA -0.356 53.719 54.000 0.125 0.000 0.857 47 D CB 1.765 42.613 40.800 0.081 0.000 1.645 47 D HN 0.284 nan 8.370 nan 0.000 0.482 48 L N 1.990 123.230 121.223 0.029 0.000 3.141 48 L HA 0.276 4.616 4.340 0.001 0.000 0.263 48 L C 0.529 177.452 176.870 0.088 0.000 1.312 48 L CA -0.451 54.378 54.840 -0.018 0.000 1.012 48 L CB 0.265 42.157 42.059 -0.278 0.000 1.408 48 L HN 0.166 nan 8.230 nan 0.000 0.559 49 S N -2.142 113.631 115.700 0.123 0.000 2.578 49 S HA 0.417 4.887 4.470 0.001 0.000 0.301 49 S C -0.280 174.431 174.600 0.185 0.000 1.091 49 S CA -0.607 57.668 58.200 0.126 0.000 1.032 49 S CB 1.621 64.871 63.200 0.082 0.000 1.064 49 S HN 0.318 nan 8.310 nan 0.000 0.508 50 H N 1.317 120.423 119.070 0.061 0.000 3.001 50 H HA 0.327 4.883 4.556 0.001 0.000 0.334 50 H C 1.618 176.976 175.328 0.050 0.000 1.034 50 H CA 1.466 57.548 56.048 0.056 0.000 1.420 50 H CB -0.080 29.706 29.762 0.041 0.000 1.405 50 H HN 1.374 nan 8.280 nan 0.000 0.593 51 G N 3.795 112.404 108.800 -0.318 0.000 2.305 51 G HA2 -0.275 3.685 3.960 0.001 0.000 0.287 51 G HA3 -0.275 3.685 3.960 0.001 0.000 0.287 51 G C 0.263 175.107 174.900 -0.093 0.000 1.036 51 G CA 0.727 45.651 45.100 -0.292 0.000 0.887 51 G HN 0.877 nan 8.290 nan 0.000 0.505 52 S N -0.303 115.396 115.700 -0.002 0.000 2.416 52 S HA 0.612 5.083 4.470 0.001 0.000 0.287 52 S C 1.733 176.327 174.600 -0.009 0.000 1.139 52 S CA 0.615 58.819 58.200 0.007 0.000 1.058 52 S CB 1.012 64.244 63.200 0.054 0.000 0.967 52 S HN 1.774 nan 8.310 nan 0.000 0.495 53 A N 4.070 126.869 122.820 -0.036 0.000 2.310 53 A HA -0.161 4.159 4.320 0.001 0.000 0.216 53 A C 1.934 179.470 177.584 -0.080 0.000 1.197 53 A CA 1.722 53.734 52.037 -0.042 0.000 0.690 53 A CB -0.563 18.411 19.000 -0.044 0.000 0.779 53 A HN 0.901 nan 8.150 nan 0.000 0.496 54 Q N -1.382 118.337 119.800 -0.136 0.000 2.084 54 Q HA 0.010 4.350 4.340 0.001 0.000 0.194 54 Q C 2.124 178.051 176.000 -0.121 0.000 0.969 54 Q CA 1.498 57.075 55.803 -0.377 0.000 0.829 54 Q CB -0.067 28.306 28.738 -0.608 0.000 0.904 54 Q HN 0.420 nan 8.270 nan 0.000 0.464 55 V N 0.911 120.905 119.914 0.133 0.000 2.255 55 V HA -0.197 3.923 4.120 0.001 0.000 0.243 55 V C 2.072 178.299 176.094 0.222 0.000 1.038 55 V CA 1.426 63.928 62.300 0.336 0.000 1.008 55 V CB -0.524 31.471 31.823 0.286 0.000 0.645 55 V HN 0.203 nan 8.190 nan 0.000 0.449 56 K N 0.934 121.407 120.400 0.122 0.000 2.242 56 K HA -0.184 4.137 4.320 0.001 0.000 0.206 56 K C 1.901 178.551 176.600 0.083 0.000 1.045 56 K CA 1.667 58.002 56.287 0.079 0.000 0.930 56 K CB -1.057 31.461 32.500 0.030 0.000 0.726 56 K HN 0.571 nan 8.250 nan 0.000 0.462 57 G N -2.182 106.676 108.800 0.096 0.000 2.608 57 G HA2 -0.150 3.810 3.960 0.001 0.000 0.210 57 G HA3 -0.150 3.810 3.960 0.001 0.000 0.210 57 G C 1.434 176.443 174.900 0.181 0.000 1.139 57 G CA 0.091 45.246 45.100 0.092 0.000 0.812 57 G HN 0.348 nan 8.290 nan 0.000 0.529 58 H N 1.186 120.326 119.070 0.118 0.000 2.491 58 H HA 0.019 4.575 4.556 0.001 0.000 0.290 58 H C 2.595 178.027 175.328 0.174 0.000 1.050 58 H CA 1.100 57.276 56.048 0.213 0.000 1.309 58 H CB -0.323 29.681 29.762 0.403 0.000 1.392 58 H HN 0.254 nan 8.280 nan 0.000 0.554 59 G N -0.218 108.662 108.800 0.133 0.000 2.471 59 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 59 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 59 G C 1.614 176.556 174.900 0.071 0.000 1.125 59 G CA 0.243 45.385 45.100 0.071 0.000 0.775 59 G HN 0.312 nan 8.290 nan 0.000 0.548 60 K N 0.071 120.518 120.400 0.078 0.000 2.444 60 K HA 0.137 4.458 4.320 0.001 0.000 0.193 60 K C 1.840 178.488 176.600 0.080 0.000 1.024 60 K CA 0.096 56.429 56.287 0.076 0.000 1.077 60 K CB 0.026 32.566 32.500 0.067 0.000 0.833 60 K HN 0.212 nan 8.250 nan 0.000 0.517 61 K N -0.059 120.376 120.400 0.059 0.000 2.157 61 K HA -0.021 4.299 4.320 0.001 0.000 0.207 61 K C 1.879 178.487 176.600 0.013 0.000 1.030 61 K CA 0.843 57.162 56.287 0.053 0.000 0.965 61 K CB -0.076 32.485 32.500 0.102 0.000 0.877 61 K HN 0.019 nan 8.250 nan 0.000 0.460 62 V N 0.132 119.992 119.914 -0.090 0.000 2.759 62 V HA -0.052 4.068 4.120 0.001 0.000 0.256 62 V C 1.876 178.004 176.094 0.057 0.000 1.080 62 V CA 1.894 64.178 62.300 -0.027 0.000 1.101 62 V CB -0.272 31.510 31.823 -0.069 0.000 0.698 62 V HN 0.256 nan 8.190 nan 0.000 0.477 63 A N -0.324 122.564 122.820 0.113 0.000 1.878 63 A HA -0.071 4.249 4.320 0.001 0.000 0.213 63 A C 2.071 179.817 177.584 0.269 0.000 1.192 63 A CA 1.269 53.462 52.037 0.260 0.000 0.619 63 A CB -0.743 18.434 19.000 0.294 0.000 0.837 63 A HN 0.538 nan 8.150 nan 0.000 0.446 64 D N -0.022 120.486 120.400 0.179 0.000 2.309 64 D HA -0.021 4.620 4.640 0.001 0.000 0.212 64 D C 1.812 178.191 176.300 0.131 0.000 0.968 64 D CA 1.090 55.183 54.000 0.155 0.000 0.882 64 D CB 0.109 40.973 40.800 0.106 0.000 0.918 64 D HN 0.433 nan 8.370 nan 0.000 0.503 65 A N 0.056 122.938 122.820 0.104 0.000 2.095 65 A HA 0.015 4.335 4.320 0.001 0.000 0.212 65 A C 1.898 179.511 177.584 0.047 0.000 1.162 65 A CA 0.045 52.122 52.037 0.066 0.000 0.753 65 A CB 0.025 19.056 19.000 0.051 0.000 0.840 65 A HN 0.124 nan 8.150 nan 0.000 0.468 66 L N -0.583 120.671 121.223 0.052 0.000 2.313 66 L HA 0.012 4.352 4.340 0.001 0.000 0.214 66 L C 2.383 179.253 176.870 -0.000 0.000 1.119 66 L CA 1.954 56.765 54.840 -0.049 0.000 0.809 66 L CB -0.675 41.269 42.059 -0.191 0.000 0.933 66 L HN 0.315 nan 8.230 nan 0.000 0.449 67 T N -0.580 114.086 114.554 0.186 0.000 2.708 67 T HA -0.158 4.192 4.350 0.001 0.000 0.266 67 T C 1.739 176.545 174.700 0.177 0.000 1.037 67 T CA 1.539 63.809 62.100 0.284 0.000 1.146 67 T CB -0.185 68.854 68.868 0.285 0.000 0.865 67 T HN 0.381 nan 8.240 nan 0.000 0.435 68 N N 0.490 119.281 118.700 0.152 0.000 2.459 68 N HA 0.026 4.767 4.740 0.001 0.000 0.181 68 N C 1.921 177.541 175.510 0.183 0.000 1.046 68 N CA 0.734 53.891 53.050 0.178 0.000 0.904 68 N CB 0.007 38.542 38.487 0.080 0.000 0.964 68 N HN 0.355 nan 8.380 nan 0.000 0.444 69 A N 0.532 123.429 122.820 0.128 0.000 1.898 69 A HA -0.023 4.298 4.320 0.001 0.000 0.214 69 A C 2.377 180.092 177.584 0.218 0.000 1.183 69 A CA 0.729 52.856 52.037 0.150 0.000 0.622 69 A CB -0.471 18.576 19.000 0.078 0.000 0.824 69 A HN 0.077 nan 8.150 nan 0.000 0.444 70 V N 0.232 120.234 119.914 0.146 0.000 2.295 70 V HA -0.237 3.884 4.120 0.001 0.000 0.246 70 V C 3.003 179.089 176.094 -0.013 0.000 1.049 70 V CA 1.909 64.156 62.300 -0.089 0.000 1.024 70 V CB -1.642 29.999 31.823 -0.303 0.000 0.648 70 V HN 0.565 nan 8.190 nan 0.000 0.447 71 A N -0.035 122.816 122.820 0.052 0.000 1.851 71 A HA -0.255 4.066 4.320 0.001 0.000 0.216 71 A C 1.823 179.372 177.584 -0.058 0.000 1.195 71 A CA 2.229 54.273 52.037 0.011 0.000 0.622 71 A CB -0.870 18.180 19.000 0.085 0.000 0.831 71 A HN 0.719 nan 8.150 nan 0.000 0.444 72 H N -1.331 117.755 119.070 0.027 0.000 2.660 72 H HA 0.307 4.864 4.556 0.001 0.000 0.310 72 H C 1.224 176.568 175.328 0.027 0.000 1.080 72 H CA 0.402 56.463 56.048 0.022 0.000 1.145 72 H CB 0.331 30.105 29.762 0.019 0.000 1.432 72 H HN 0.216 nan 8.280 nan 0.000 0.542 73 V N 0.038 120.011 119.914 0.099 0.000 2.626 73 V HA -0.228 3.892 4.120 0.001 0.000 0.252 73 V C 0.915 177.042 176.094 0.055 0.000 1.067 73 V CA 2.049 64.405 62.300 0.093 0.000 1.081 73 V CB -0.037 31.822 31.823 0.060 0.000 0.686 73 V HN 0.516 nan 8.190 nan 0.000 0.468 74 D N 0.079 120.496 120.400 0.028 0.000 2.263 74 D HA -0.094 4.546 4.640 0.001 0.000 0.208 74 D C 0.764 177.081 176.300 0.029 0.000 0.971 74 D CA 1.413 55.422 54.000 0.014 0.000 0.867 74 D CB 0.006 40.800 40.800 -0.009 0.000 0.929 74 D HN 0.474 nan 8.370 nan 0.000 0.492 75 D N -1.454 118.978 120.400 0.054 0.000 3.285 75 D HA 0.151 4.791 4.640 0.001 0.000 0.273 75 D C 0.603 176.938 176.300 0.058 0.000 1.295 75 D CA -0.162 53.868 54.000 0.051 0.000 0.762 75 D CB -0.126 40.707 40.800 0.055 0.000 1.379 75 D HN -0.109 nan 8.370 nan 0.000 0.612 76 M N 0.599 120.224 119.600 0.042 0.000 2.065 76 M HA -0.043 4.437 4.480 0.001 0.000 0.259 76 M C -0.788 175.503 176.300 -0.016 0.000 1.069 76 M CA 1.890 57.202 55.300 0.019 0.000 1.110 76 M CB -0.721 31.876 32.600 -0.006 0.000 1.328 76 M HN 0.158 nan 8.290 nan 0.000 0.405 77 P HA -0.172 nan 4.420 nan 0.000 0.218 77 P C -0.086 177.200 177.300 -0.022 0.000 1.146 77 P CA 1.644 64.725 63.100 -0.032 0.000 0.820 77 P CB -0.385 31.300 31.700 -0.025 0.000 0.778 78 N N -1.999 116.696 118.700 -0.008 0.000 2.171 78 N HA 0.239 4.979 4.740 0.001 0.000 0.212 78 N C 1.426 176.924 175.510 -0.019 0.000 1.184 78 N CA 0.103 53.149 53.050 -0.008 0.000 0.888 78 N CB 0.240 38.730 38.487 0.007 0.000 1.038 78 N HN -0.004 nan 8.380 nan 0.000 0.517 79 A N 0.712 123.522 122.820 -0.017 0.000 1.930 79 A HA 0.087 4.408 4.320 0.001 0.000 0.215 79 A C 0.561 178.079 177.584 -0.111 0.000 1.176 79 A CA 1.050 53.056 52.037 -0.052 0.000 0.632 79 A CB -0.148 18.875 19.000 0.039 0.000 0.819 79 A HN 0.245 nan 8.150 nan 0.000 0.445 80 L N -3.504 117.677 121.223 -0.071 0.000 2.400 80 L HA 0.466 4.806 4.340 0.001 0.000 0.261 80 L C 0.560 177.398 176.870 -0.052 0.000 1.554 80 L CA 0.462 55.263 54.840 -0.066 0.000 0.774 80 L CB -0.181 41.842 42.059 -0.061 0.000 0.964 80 L HN -0.007 nan 8.230 nan 0.000 0.524 81 S N 1.336 117.012 115.700 -0.040 0.000 2.387 81 S HA 0.029 4.499 4.470 0.001 0.000 0.226 81 S C 1.990 176.585 174.600 -0.008 0.000 1.026 81 S CA 1.306 59.491 58.200 -0.025 0.000 0.972 81 S CB 0.174 63.362 63.200 -0.019 0.000 0.814 81 S HN 0.762 nan 8.310 nan 0.000 0.477 82 A N 0.739 123.556 122.820 -0.006 0.000 2.067 82 A HA 0.147 4.468 4.320 0.001 0.000 0.219 82 A C 2.100 179.704 177.584 0.033 0.000 1.158 82 A CA 1.163 53.208 52.037 0.014 0.000 0.661 82 A CB -0.575 18.433 19.000 0.012 0.000 0.801 82 A HN 0.571 nan 8.150 nan 0.000 0.452 83 L N -0.145 121.083 121.223 0.007 0.000 2.209 83 L HA -0.051 4.290 4.340 0.001 0.000 0.207 83 L C 2.671 179.501 176.870 -0.067 0.000 1.094 83 L CA 1.646 56.485 54.840 -0.002 0.000 0.790 83 L CB -0.096 41.945 42.059 -0.029 0.000 0.932 83 L HN 0.424 nan 8.230 nan 0.000 0.447 84 S N -1.418 114.246 115.700 -0.060 0.000 2.423 84 S HA -0.114 4.356 4.470 0.001 0.000 0.231 84 S C 1.436 176.073 174.600 0.061 0.000 1.014 84 S CA 0.936 59.098 58.200 -0.064 0.000 0.965 84 S CB -0.383 62.783 63.200 -0.056 0.000 0.785 84 S HN 0.422 nan 8.310 nan 0.000 0.495 85 D N 1.913 122.374 120.400 0.102 0.000 2.121 85 D HA 0.099 4.740 4.640 0.001 0.000 0.209 85 D C 1.919 178.381 176.300 0.270 0.000 0.981 85 D CA 0.658 54.787 54.000 0.216 0.000 0.875 85 D CB -0.602 40.265 40.800 0.111 0.000 1.016 85 D HN 0.175 nan 8.370 nan 0.000 0.452 86 L N 1.061 122.409 121.223 0.208 0.000 2.288 86 L HA -0.263 4.077 4.340 0.001 0.000 0.218 86 L C 2.122 179.226 176.870 0.390 0.000 1.088 86 L CA 1.574 56.565 54.840 0.251 0.000 0.786 86 L CB -0.724 41.464 42.059 0.215 0.000 0.889 86 L HN 0.201 nan 8.230 nan 0.000 0.441 87 H N -1.856 117.329 119.070 0.192 0.000 2.502 87 H HA 0.242 4.798 4.556 0.001 0.000 0.283 87 H C 1.549 176.950 175.328 0.123 0.000 1.015 87 H CA 0.735 56.904 56.048 0.202 0.000 1.298 87 H CB 0.024 29.999 29.762 0.354 0.000 1.411 87 H HN 0.343 nan 8.280 nan 0.000 0.556 88 A N -0.635 122.300 122.820 0.192 0.000 2.594 88 A HA 0.254 4.574 4.320 0.001 0.000 0.292 88 A C 0.287 177.612 177.584 -0.431 0.000 1.026 88 A CA -0.290 51.641 52.037 -0.177 0.000 0.983 88 A CB 0.250 19.210 19.000 -0.067 0.000 1.233 88 A HN 0.391 nan 8.150 nan 0.000 0.519 89 H N -1.923 117.169 119.070 0.038 0.000 3.881 89 H HA 0.198 4.755 4.556 0.001 0.000 0.256 89 H C 1.202 176.537 175.328 0.012 0.000 1.069 89 H CA 0.158 56.217 56.048 0.018 0.000 1.145 89 H CB 0.662 30.446 29.762 0.036 0.000 1.445 89 H HN 0.268 nan 8.280 nan 0.000 0.700 90 K N 1.294 121.778 120.400 0.139 0.000 2.494 90 K HA 0.222 4.542 4.320 0.001 0.000 0.244 90 K C 0.000 176.612 176.600 0.020 0.000 1.137 90 K CA 0.274 56.608 56.287 0.078 0.000 0.872 90 K CB 0.206 32.767 32.500 0.101 0.000 1.456 90 K HN 0.111 nan 8.250 nan 0.000 0.435 91 L N 1.746 122.977 121.223 0.014 0.000 2.343 91 L HA 0.577 4.917 4.340 0.001 0.000 0.278 91 L C -0.461 176.360 176.870 -0.082 0.000 0.996 91 L CA -0.882 53.920 54.840 -0.063 0.000 0.831 91 L CB 1.693 43.685 42.059 -0.113 0.000 1.232 91 L HN 0.085 nan 8.230 nan 0.000 0.413 92 R N 2.367 122.821 120.500 -0.077 0.000 2.368 92 R HA 0.552 4.893 4.340 0.001 0.000 0.302 92 R C 0.449 176.730 176.300 -0.033 0.000 1.002 92 R CA -0.453 55.615 56.100 -0.054 0.000 0.929 92 R CB 1.922 32.096 30.300 -0.210 0.000 1.073 92 R HN 0.697 nan 8.270 nan 0.000 0.464 93 V N -1.647 118.228 119.914 -0.064 0.000 3.578 93 V HA 0.094 4.215 4.120 0.001 0.000 0.290 93 V C -0.120 175.793 176.094 -0.302 0.000 1.376 93 V CA 0.105 62.227 62.300 -0.295 0.000 1.083 93 V CB -0.967 30.466 31.823 -0.650 0.000 0.911 93 V HN 0.984 nan 8.190 nan 0.000 0.433 94 D N 1.109 121.513 120.400 0.007 0.000 5.070 94 D HA -0.111 4.530 4.640 0.001 0.000 0.239 94 D C -1.046 175.270 176.300 0.025 0.000 1.194 94 D CA 0.785 54.841 54.000 0.093 0.000 1.284 94 D CB -0.142 40.722 40.800 0.107 0.000 0.729 94 D HN 0.345 nan 8.370 nan 0.000 0.365 95 P HA -0.316 nan 4.420 nan 0.000 0.224 95 P C 1.619 179.041 177.300 0.202 0.000 1.153 95 P CA 2.811 66.080 63.100 0.281 0.000 0.947 95 P CB -0.281 31.535 31.700 0.194 0.000 0.790 96 V N -2.639 117.329 119.914 0.091 0.000 2.759 96 V HA -0.149 3.971 4.120 0.001 0.000 0.256 96 V C 2.080 178.162 176.094 -0.021 0.000 1.080 96 V CA 2.083 64.403 62.300 0.033 0.000 1.101 96 V CB -1.388 30.445 31.823 0.015 0.000 0.698 96 V HN 0.108 nan 8.190 nan 0.000 0.477 97 N N 0.093 118.756 118.700 -0.061 0.000 2.300 97 N HA -0.023 4.717 4.740 0.001 0.000 0.179 97 N C 1.678 177.119 175.510 -0.115 0.000 1.016 97 N CA 1.507 54.459 53.050 -0.164 0.000 0.876 97 N CB -0.185 38.095 38.487 -0.344 0.000 0.979 97 N HN 0.630 nan 8.380 nan 0.000 0.432 98 F N 1.875 121.768 119.950 -0.095 0.000 2.250 98 F HA -0.105 4.423 4.527 0.000 0.000 0.301 98 F C 2.385 178.129 175.800 -0.093 0.000 1.077 98 F CA 0.865 58.815 58.000 -0.084 0.000 1.348 98 F CB 0.188 39.138 39.000 -0.083 0.000 1.040 98 F HN -0.043 nan 8.300 nan 0.000 0.509 99 K N 0.346 120.806 120.400 0.099 0.000 2.062 99 K HA -0.065 4.255 4.320 0.001 0.000 0.205 99 K C 1.742 178.303 176.600 -0.065 0.000 1.051 99 K CA 0.955 57.245 56.287 0.005 0.000 0.941 99 K CB -0.620 31.860 32.500 -0.033 0.000 0.719 99 K HN 0.332 nan 8.250 nan 0.000 0.440 100 L N 1.153 122.266 121.223 -0.184 0.000 2.721 100 L HA -0.091 4.250 4.340 0.001 0.000 0.241 100 L C 1.677 178.449 176.870 -0.163 0.000 1.168 100 L CA 0.394 54.988 54.840 -0.409 0.000 0.866 100 L CB -0.179 41.577 42.059 -0.503 0.000 0.996 100 L HN 0.142 nan 8.230 nan 0.000 0.451 101 L N -2.790 118.415 121.223 -0.030 0.000 3.689 101 L HA 0.091 4.432 4.340 0.001 0.000 0.344 101 L C 1.730 178.626 176.870 0.043 0.000 1.221 101 L CA 0.337 55.189 54.840 0.021 0.000 1.171 101 L CB 0.450 42.523 42.059 0.023 0.000 1.540 101 L HN 0.002 nan 8.230 nan 0.000 0.631 102 S N -1.557 114.175 115.700 0.053 0.000 2.558 102 S HA -0.086 4.384 4.470 0.001 0.000 0.217 102 S C 1.500 176.167 174.600 0.112 0.000 0.975 102 S CA 1.103 59.332 58.200 0.048 0.000 0.912 102 S CB -0.298 62.913 63.200 0.019 0.000 0.776 102 S HN 0.741 nan 8.310 nan 0.000 0.526 103 H N -1.600 117.491 119.070 0.035 0.000 2.923 103 H HA 0.454 5.011 4.556 0.001 0.000 0.268 103 H C 0.814 176.209 175.328 0.112 0.000 1.148 103 H CA 0.104 56.203 56.048 0.086 0.000 1.146 103 H CB -0.012 29.801 29.762 0.085 0.000 1.607 103 H HN 0.391 nan 8.280 nan 0.000 0.566 104 C N -0.250 118.990 119.300 -0.100 0.000 3.403 104 C HA 0.289 4.750 4.460 0.001 0.000 0.317 104 C C 1.810 176.749 174.990 -0.085 0.000 1.346 104 C CA -0.238 58.700 59.018 -0.134 0.000 1.743 104 C CB -0.529 27.219 27.740 0.014 0.000 2.308 104 C HN 0.584 nan 8.230 nan 0.000 0.675 105 L N 0.251 121.461 121.223 -0.023 0.000 2.611 105 L HA 0.201 4.541 4.340 0.001 0.000 0.229 105 L C 1.628 178.522 176.870 0.041 0.000 1.137 105 L CA 0.555 55.419 54.840 0.039 0.000 0.901 105 L CB 0.003 42.109 42.059 0.079 0.000 1.098 105 L HN 0.204 nan 8.230 nan 0.000 0.456 106 L N -2.331 118.865 121.223 -0.045 0.000 2.316 106 L HA 0.060 4.400 4.340 0.001 0.000 0.207 106 L C 2.099 178.752 176.870 -0.361 0.000 1.070 106 L CA 0.991 55.767 54.840 -0.106 0.000 0.820 106 L CB -0.176 41.912 42.059 0.049 0.000 0.992 106 L HN -0.061 nan 8.230 nan 0.000 0.466 107 V N -0.054 119.688 119.914 -0.286 0.000 2.343 107 V HA -0.282 3.838 4.120 0.001 0.000 0.247 107 V C 2.392 178.284 176.094 -0.336 0.000 1.051 107 V CA 2.273 64.383 62.300 -0.317 0.000 1.036 107 V CB -0.678 30.999 31.823 -0.243 0.000 0.654 107 V HN 0.658 nan 8.190 nan 0.000 0.451 108 T N -1.760 112.645 114.554 -0.248 0.000 3.051 108 T HA -0.076 4.274 4.350 0.001 0.000 0.269 108 T C 1.536 176.039 174.700 -0.328 0.000 1.127 108 T CA 0.757 62.705 62.100 -0.254 0.000 1.107 108 T CB -0.103 68.690 68.868 -0.125 0.000 0.898 108 T HN 0.232 nan 8.240 nan 0.000 0.517 109 L N 0.282 121.320 121.223 -0.308 0.000 2.470 109 L HA 0.556 4.896 4.340 0.001 0.000 0.219 109 L C 2.593 179.136 176.870 -0.545 0.000 1.071 109 L CA 0.428 55.096 54.840 -0.286 0.000 0.850 109 L CB -1.082 40.869 42.059 -0.180 0.000 1.040 109 L HN 0.329 nan 8.230 nan 0.000 0.475 110 A N -1.179 121.126 122.820 -0.860 0.000 2.169 110 A HA 0.363 4.683 4.320 0.001 0.000 0.212 110 A C 2.094 179.483 177.584 -0.324 0.000 1.153 110 A CA 1.276 52.796 52.037 -0.863 0.000 0.756 110 A CB -0.172 18.326 19.000 -0.838 0.000 0.813 110 A HN 0.307 nan 8.150 nan 0.000 0.471 111 A N -2.095 120.504 122.820 -0.367 0.000 1.995 111 A HA 0.196 4.517 4.320 0.001 0.000 0.200 111 A C 1.719 179.090 177.584 -0.355 0.000 1.566 111 A CA 0.378 52.203 52.037 -0.354 0.000 0.895 111 A CB -0.425 18.289 19.000 -0.478 0.000 1.046 111 A HN 0.403 nan 8.150 nan 0.000 0.523 112 H N -1.130 117.745 119.070 -0.326 0.000 2.559 112 H HA 0.187 4.743 4.556 0.001 0.000 0.273 112 H C -0.570 174.678 175.328 -0.133 0.000 1.000 112 H CA 0.887 56.733 56.048 -0.337 0.000 1.195 112 H CB 0.389 29.590 29.762 -0.935 0.000 1.368 112 H HN 0.174 nan 8.280 nan 0.000 0.592 113 L N 0.833 122.048 121.223 -0.013 0.000 2.574 113 L HA 0.245 4.585 4.340 0.001 0.000 0.258 113 L C -1.833 175.079 176.870 0.070 0.000 1.520 113 L CA -1.427 53.442 54.840 0.049 0.000 0.775 113 L CB 1.862 43.973 42.059 0.088 0.000 1.028 113 L HN -0.111 nan 8.230 nan 0.000 0.516 114 P HA -0.145 nan 4.420 nan 0.000 0.205 114 P C 1.642 178.996 177.300 0.090 0.000 1.193 114 P CA 1.900 65.041 63.100 0.067 0.000 0.929 114 P CB 0.302 32.015 31.700 0.021 0.000 0.772 115 A N -0.675 122.177 122.820 0.054 0.000 2.054 115 A HA -0.299 4.021 4.320 0.001 0.000 0.223 115 A C 2.040 179.658 177.584 0.056 0.000 1.169 115 A CA 2.349 54.412 52.037 0.043 0.000 0.655 115 A CB -1.427 17.591 19.000 0.029 0.000 0.812 115 A HN 0.233 nan 8.150 nan 0.000 0.462 116 E N -1.824 118.427 120.200 0.084 0.000 2.102 116 E HA 0.117 4.467 4.350 0.001 0.000 0.190 116 E C 0.318 177.011 176.600 0.156 0.000 0.971 116 E CA 0.057 56.518 56.400 0.100 0.000 0.821 116 E CB -0.059 29.700 29.700 0.097 0.000 0.777 116 E HN 0.499 nan 8.360 nan 0.000 0.460 117 F N 2.959 122.918 119.950 0.014 0.000 2.613 117 F HA 0.067 4.594 4.527 0.001 0.000 0.341 117 F C 0.409 176.209 175.800 0.001 0.000 1.288 117 F CA -0.260 57.747 58.000 0.012 0.000 1.103 117 F CB -0.636 38.352 39.000 -0.019 0.000 1.423 117 F HN -0.169 nan 8.300 nan 0.000 0.651 118 T N 2.594 117.034 114.554 -0.190 0.000 2.897 118 T HA 0.421 4.771 4.350 0.001 0.000 0.278 118 T C -1.820 172.706 174.700 -0.289 0.000 0.981 118 T CA -1.941 60.044 62.100 -0.190 0.000 0.973 118 T CB 1.604 70.427 68.868 -0.075 0.000 1.092 118 T HN 0.161 nan 8.240 nan 0.000 0.543 119 P HA 0.117 nan 4.420 nan 0.000 0.225 119 P C 1.039 178.304 177.300 -0.058 0.000 1.148 119 P CA 0.820 63.861 63.100 -0.099 0.000 0.779 119 P CB -0.190 31.482 31.700 -0.047 0.000 0.780 120 A N -1.070 121.712 122.820 -0.063 0.000 2.014 120 A HA 0.046 4.366 4.320 0.001 0.000 0.210 120 A C 2.113 179.683 177.584 -0.024 0.000 1.188 120 A CA 0.569 52.586 52.037 -0.034 0.000 0.731 120 A CB -1.054 17.933 19.000 -0.023 0.000 0.858 120 A HN -0.006 nan 8.150 nan 0.000 0.464 121 V N -0.303 119.582 119.914 -0.048 0.000 2.667 121 V HA -0.240 3.881 4.120 0.001 0.000 0.252 121 V C 2.272 178.392 176.094 0.044 0.000 1.065 121 V CA 2.023 64.328 62.300 0.008 0.000 1.083 121 V CB -1.026 30.819 31.823 0.037 0.000 0.692 121 V HN 0.797 nan 8.190 nan 0.000 0.468 122 H N 0.417 119.310 119.070 -0.297 0.000 2.290 122 H HA -0.198 4.359 4.556 0.001 0.000 0.298 122 H C 2.227 177.556 175.328 0.001 0.000 1.087 122 H CA 1.469 57.362 56.048 -0.259 0.000 1.291 122 H CB 0.177 29.683 29.762 -0.427 0.000 1.369 122 H HN 0.441 nan 8.280 nan 0.000 0.492 123 A N -0.212 122.602 122.820 -0.009 0.000 2.066 123 A HA -0.072 4.249 4.320 0.001 0.000 0.218 123 A C 2.346 179.946 177.584 0.027 0.000 1.157 123 A CA 1.323 53.335 52.037 -0.043 0.000 0.670 123 A CB -0.132 18.836 19.000 -0.053 0.000 0.804 123 A HN 0.469 nan 8.150 nan 0.000 0.453 124 S N -0.988 114.749 115.700 0.061 0.000 2.503 124 S HA 0.105 4.576 4.470 0.001 0.000 0.217 124 S C 1.472 176.156 174.600 0.140 0.000 0.999 124 S CA 0.542 58.788 58.200 0.077 0.000 0.914 124 S CB -0.006 63.225 63.200 0.051 0.000 0.782 124 S HN 0.371 nan 8.310 nan 0.000 0.520 125 L N 1.524 122.872 121.223 0.207 0.000 2.354 125 L HA 0.220 4.560 4.340 0.001 0.000 0.212 125 L C 1.680 178.726 176.870 0.293 0.000 1.091 125 L CA 1.141 56.163 54.840 0.303 0.000 0.828 125 L CB -0.156 42.158 42.059 0.425 0.000 0.973 125 L HN 0.045 nan 8.230 nan 0.000 0.461 126 D N -0.431 120.096 120.400 0.212 0.000 2.085 126 D HA -0.187 4.454 4.640 0.001 0.000 0.199 126 D C 2.157 178.507 176.300 0.083 0.000 0.981 126 D CA 1.156 55.236 54.000 0.134 0.000 0.834 126 D CB 0.158 40.992 40.800 0.057 0.000 0.992 126 D HN 0.036 nan 8.370 nan 0.000 0.457 127 K N -0.903 119.541 120.400 0.073 0.000 2.173 127 K HA -0.194 4.126 4.320 0.001 0.000 0.207 127 K C 2.008 178.656 176.600 0.080 0.000 1.046 127 K CA 1.111 57.428 56.287 0.050 0.000 0.929 127 K CB -0.304 32.224 32.500 0.045 0.000 0.720 127 K HN 0.180 nan 8.250 nan 0.000 0.453 128 F N 0.510 120.439 119.950 -0.034 0.000 2.163 128 F HA -0.102 4.426 4.527 0.000 0.000 0.297 128 F C 1.510 177.253 175.800 -0.095 0.000 1.094 128 F CA 1.025 58.986 58.000 -0.066 0.000 1.290 128 F CB -0.171 38.790 39.000 -0.065 0.000 1.017 128 F HN -0.097 nan 8.300 nan 0.000 0.483 129 L N 0.382 121.485 121.223 -0.200 0.000 2.313 129 L HA 0.129 4.469 4.340 0.001 0.000 0.214 129 L C 2.389 179.115 176.870 -0.239 0.000 1.119 129 L CA 1.278 55.925 54.840 -0.322 0.000 0.809 129 L CB -0.980 41.022 42.059 -0.095 0.000 0.933 129 L HN 0.250 nan 8.230 nan 0.000 0.449 130 A N -2.467 120.266 122.820 -0.144 0.000 2.238 130 A HA 0.013 4.334 4.320 0.001 0.000 0.208 130 A C 2.334 179.815 177.584 -0.172 0.000 1.177 130 A CA 1.238 53.199 52.037 -0.126 0.000 0.804 130 A CB -0.203 18.758 19.000 -0.066 0.000 0.823 130 A HN 0.345 nan 8.150 nan 0.000 0.482 131 S N -1.700 113.863 115.700 -0.228 0.000 2.741 131 S HA 0.016 4.487 4.470 0.001 0.000 0.245 131 S C 1.626 176.025 174.600 -0.336 0.000 1.083 131 S CA 0.943 59.003 58.200 -0.233 0.000 0.873 131 S CB -0.169 62.939 63.200 -0.153 0.000 0.814 131 S HN 0.183 nan 8.310 nan 0.000 0.476 132 V N 2.278 121.914 119.914 -0.463 0.000 2.490 132 V HA -0.026 4.094 4.120 0.001 0.000 0.250 132 V C 1.877 177.652 176.094 -0.532 0.000 1.061 132 V CA 1.955 63.946 62.300 -0.516 0.000 1.064 132 V CB -0.751 30.647 31.823 -0.708 0.000 0.670 132 V HN 0.466 nan 8.190 nan 0.000 0.461 133 S N -0.356 115.015 115.700 -0.548 0.000 2.743 133 S HA 0.070 4.541 4.470 0.001 0.000 0.230 133 S C 1.299 175.410 174.600 -0.816 0.000 0.950 133 S CA 0.765 58.474 58.200 -0.819 0.000 0.976 133 S CB -0.116 62.776 63.200 -0.514 0.000 0.779 133 S HN 0.780 nan 8.310 nan 0.000 0.487 134 T N -1.402 112.809 114.554 -0.571 0.000 3.029 134 T HA 0.123 4.473 4.350 0.001 0.000 0.256 134 T C 1.536 176.029 174.700 -0.345 0.000 0.914 134 T CA -0.094 61.761 62.100 -0.410 0.000 0.880 134 T CB 0.097 68.809 68.868 -0.260 0.000 1.246 134 T HN 0.169 nan 8.240 nan 0.000 0.523 135 V N 2.232 121.942 119.914 -0.340 0.000 2.667 135 V HA 0.072 4.192 4.120 0.001 0.000 0.252 135 V C 2.198 178.142 176.094 -0.249 0.000 1.065 135 V CA 1.299 63.451 62.300 -0.246 0.000 1.083 135 V CB -0.549 31.141 31.823 -0.222 0.000 0.692 135 V HN 0.448 nan 8.190 nan 0.000 0.468 136 L N 0.285 121.291 121.223 -0.361 0.000 2.127 136 L HA -0.023 4.318 4.340 0.001 0.000 0.203 136 L C 2.418 179.135 176.870 -0.255 0.000 1.080 136 L CA 1.804 56.455 54.840 -0.315 0.000 0.768 136 L CB -1.064 40.746 42.059 -0.416 0.000 0.924 136 L HN 0.502 nan 8.230 nan 0.000 0.444 137 T N -3.348 110.932 114.554 -0.457 0.000 3.272 137 T HA 0.025 4.376 4.350 0.001 0.000 0.250 137 T C 1.599 176.119 174.700 -0.300 0.000 1.082 137 T CA 0.435 62.073 62.100 -0.770 0.000 0.968 137 T CB -0.260 67.940 68.868 -1.113 0.000 1.015 137 T HN 0.299 nan 8.240 nan 0.000 0.563 138 S N 1.164 116.767 115.700 -0.161 0.000 2.469 138 S HA 0.020 4.491 4.470 0.001 0.000 0.238 138 S C 0.671 175.288 174.600 0.029 0.000 0.998 138 S CA 0.347 58.508 58.200 -0.066 0.000 0.957 138 S CB -0.377 62.784 63.200 -0.065 0.000 0.764 138 S HN 0.570 nan 8.310 nan 0.000 0.514 139 K N 0.249 120.714 120.400 0.107 0.000 2.877 139 K HA 0.401 4.722 4.320 0.001 0.000 0.176 139 K C -0.857 175.946 176.600 0.338 0.000 1.075 139 K CA -0.101 56.300 56.287 0.190 0.000 0.939 139 K CB 0.464 33.092 32.500 0.214 0.000 1.237 139 K HN 0.325 nan 8.250 nan 0.000 0.607 140 Y N 0.670 120.975 120.300 0.008 0.000 2.471 140 Y HA 0.214 4.764 4.550 0.001 0.000 0.249 140 Y C 0.157 176.049 175.900 -0.014 0.000 1.116 140 Y CA -0.641 57.456 58.100 -0.005 0.000 1.240 140 Y CB 0.845 39.324 38.460 0.030 0.000 1.251 140 Y HN 0.225 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.576 120.500 0.127 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.138 56.100 0.064 0.000 0.921 141 R CB 0.000 30.335 30.300 0.059 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535