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 1jy7_1_W 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 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 2.761 124.001 121.223 0.028 0.000 3.295 2 L HA -0.104 4.236 4.340 -0.000 0.000 0.686 2 L C 0.510 177.390 176.870 0.016 0.000 1.088 2 L CA 0.359 55.218 54.840 0.032 0.000 1.255 2 L CB -1.584 40.505 42.059 0.050 0.000 1.713 2 L HN 0.809 nan 8.230 nan 0.000 0.868 3 S N 2.310 118.016 115.700 0.010 0.000 2.612 3 S HA 0.357 4.827 4.470 -0.000 0.000 0.253 3 S C -0.608 173.993 174.600 0.000 0.000 1.346 3 S CA -0.368 57.834 58.200 0.004 0.000 0.976 3 S CB 0.755 63.955 63.200 0.001 0.000 0.949 3 S HN 0.514 nan 8.310 nan 0.000 0.584 4 P HA -0.133 nan 4.420 nan 0.000 0.214 4 P C 1.644 178.939 177.300 -0.009 0.000 1.163 4 P CA 1.979 65.076 63.100 -0.005 0.000 0.883 4 P CB -0.553 31.145 31.700 -0.004 0.000 0.788 5 A N 0.567 123.383 122.820 -0.007 0.000 1.903 5 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 5 A C 2.051 179.628 177.584 -0.011 0.000 1.191 5 A CA 2.510 54.542 52.037 -0.008 0.000 0.638 5 A CB -1.608 17.388 19.000 -0.007 0.000 0.823 5 A HN 0.122 nan 8.150 nan 0.000 0.451 6 D N 0.139 120.534 120.400 -0.008 0.000 2.242 6 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 6 D C 1.932 178.213 176.300 -0.031 0.000 1.005 6 D CA 2.095 56.091 54.000 -0.007 0.000 0.856 6 D CB -0.543 40.262 40.800 0.009 0.000 1.001 6 D HN 0.756 nan 8.370 nan 0.000 0.452 7 K N 0.074 120.450 120.400 -0.040 0.000 2.362 7 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 7 K C 1.854 178.410 176.600 -0.074 0.000 1.045 7 K CA 1.339 57.577 56.287 -0.082 0.000 0.936 7 K CB -0.426 32.039 32.500 -0.058 0.000 0.747 7 K HN 0.065 nan 8.250 nan 0.000 0.467 8 T N 1.438 115.968 114.554 -0.041 0.000 2.770 8 T HA -0.044 4.306 4.350 -0.000 0.000 0.258 8 T C 1.391 176.079 174.700 -0.019 0.000 1.039 8 T CA 1.476 63.560 62.100 -0.026 0.000 1.143 8 T CB -0.278 68.582 68.868 -0.013 0.000 0.866 8 T HN 0.344 nan 8.240 nan 0.000 0.428 9 N N 1.182 119.873 118.700 -0.015 0.000 2.069 9 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 9 N C 1.878 177.392 175.510 0.007 0.000 1.031 9 N CA 0.834 53.886 53.050 0.002 0.000 0.852 9 N CB -0.882 37.607 38.487 0.004 0.000 1.018 9 N HN 0.118 nan 8.380 nan 0.000 0.423 10 V N 1.336 121.224 119.914 -0.043 0.000 2.250 10 V HA -0.324 3.795 4.120 -0.000 0.000 0.250 10 V C 2.055 178.131 176.094 -0.030 0.000 1.060 10 V CA 1.749 63.988 62.300 -0.101 0.000 1.030 10 V CB -0.528 31.081 31.823 -0.356 0.000 0.643 10 V HN 0.361 nan 8.190 nan 0.000 0.445 11 K N 0.246 120.620 120.400 -0.043 0.000 1.991 11 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 11 K C 2.384 179.033 176.600 0.082 0.000 1.049 11 K CA 1.633 57.934 56.287 0.022 0.000 0.932 11 K CB -0.622 31.873 32.500 -0.009 0.000 0.717 11 K HN 0.467 nan 8.250 nan 0.000 0.441 12 A N 1.710 124.564 122.820 0.056 0.000 1.884 12 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 12 A C 2.441 180.081 177.584 0.093 0.000 1.197 12 A CA 2.423 54.497 52.037 0.061 0.000 0.637 12 A CB -1.033 17.994 19.000 0.045 0.000 0.827 12 A HN 0.402 nan 8.150 nan 0.000 0.450 13 A N -2.161 120.735 122.820 0.126 0.000 1.898 13 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 13 A C 2.147 179.864 177.584 0.222 0.000 1.181 13 A CA 1.290 53.430 52.037 0.171 0.000 0.620 13 A CB -0.859 18.265 19.000 0.205 0.000 0.819 13 A HN 0.847 nan 8.150 nan 0.000 0.442 14 W N 0.730 122.056 121.300 0.045 0.000 2.519 14 W HA -0.062 4.598 4.660 -0.000 0.000 0.266 14 W C 1.883 178.426 176.519 0.041 0.000 1.253 14 W CA 0.948 58.324 57.345 0.053 0.000 1.274 14 W CB -0.039 29.422 29.460 0.002 0.000 1.114 14 W HN 0.407 nan 8.180 nan 0.000 0.596 15 G N 0.691 109.554 108.800 0.106 0.000 2.394 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 15 G C 1.484 176.362 174.900 -0.036 0.000 1.165 15 G CA 0.420 45.529 45.100 0.016 0.000 0.784 15 G HN -0.009 nan 8.290 nan 0.000 0.535 16 K N 0.666 121.071 120.400 0.008 0.000 2.519 16 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 16 K C 2.311 178.917 176.600 0.009 0.000 1.041 16 K CA 0.370 56.670 56.287 0.023 0.000 0.954 16 K CB -0.135 32.404 32.500 0.065 0.000 0.774 16 K HN 0.351 nan 8.250 nan 0.000 0.480 17 V N -0.276 119.573 119.914 -0.109 0.000 2.283 17 V HA -0.001 4.119 4.120 -0.000 0.000 0.239 17 V C 1.891 177.849 176.094 -0.228 0.000 1.035 17 V CA 1.548 63.733 62.300 -0.191 0.000 1.018 17 V CB -1.061 30.427 31.823 -0.558 0.000 0.658 17 V HN 0.499 nan 8.190 nan 0.000 0.459 18 G N 0.620 109.230 108.800 -0.317 0.000 2.675 18 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.312 18 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.312 18 G C 1.219 175.926 174.900 -0.322 0.000 1.186 18 G CA 0.978 45.915 45.100 -0.271 0.000 0.965 18 G HN 1.211 nan 8.290 nan 0.000 0.548 19 A N -0.898 121.681 122.820 -0.402 0.000 2.119 19 A HA 0.220 4.540 4.320 -0.000 0.000 0.216 19 A C 1.854 179.137 177.584 -0.501 0.000 1.152 19 A CA 1.862 53.648 52.037 -0.418 0.000 0.708 19 A CB -0.493 18.248 19.000 -0.433 0.000 0.805 19 A HN 0.740 nan 8.150 nan 0.000 0.460 20 H N -0.293 118.495 119.070 -0.470 0.000 2.502 20 H HA 0.090 4.646 4.556 -0.000 0.000 0.283 20 H C 2.487 177.295 175.328 -0.867 0.000 1.015 20 H CA 0.875 56.443 56.048 -0.799 0.000 1.298 20 H CB -0.454 28.574 29.762 -1.224 0.000 1.411 20 H HN 0.523 nan 8.280 nan 0.000 0.556 21 A N 1.230 123.735 122.820 -0.525 0.000 1.915 21 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 21 A C 2.847 180.350 177.584 -0.135 0.000 1.198 21 A CA 2.126 53.950 52.037 -0.356 0.000 0.647 21 A CB -1.348 17.469 19.000 -0.306 0.000 0.825 21 A HN 0.489 nan 8.150 nan 0.000 0.456 22 G N -0.780 107.942 108.800 -0.129 0.000 2.421 22 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 22 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 22 G C 1.408 176.301 174.900 -0.011 0.000 1.171 22 G CA 1.049 46.127 45.100 -0.038 0.000 0.775 22 G HN 0.706 nan 8.290 nan 0.000 0.543 23 E N -0.208 119.947 120.200 -0.074 0.000 2.031 23 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 23 E C 2.235 178.923 176.600 0.147 0.000 0.994 23 E CA 1.122 57.521 56.400 -0.003 0.000 0.800 23 E CB -0.418 29.246 29.700 -0.060 0.000 0.752 23 E HN 0.684 nan 8.360 nan 0.000 0.447 24 Y N 0.805 121.088 120.300 -0.028 0.000 2.207 24 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 24 Y C 2.729 178.668 175.900 0.065 0.000 1.156 24 Y CA 0.170 58.276 58.100 0.009 0.000 1.182 24 Y CB -0.446 38.012 38.460 -0.004 0.000 0.979 24 Y HN 0.176 nan 8.280 nan 0.000 0.521 25 G N 0.244 109.189 108.800 0.241 0.000 2.459 25 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 25 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 25 G C 1.858 176.851 174.900 0.155 0.000 1.183 25 G CA 1.153 46.375 45.100 0.202 0.000 0.776 25 G HN 0.455 nan 8.290 nan 0.000 0.552 26 A N 0.466 123.363 122.820 0.129 0.000 1.933 26 A HA -0.030 4.289 4.320 -0.000 0.000 0.218 26 A C 2.151 179.783 177.584 0.080 0.000 1.175 26 A CA 2.086 54.183 52.037 0.100 0.000 0.628 26 A CB -0.471 18.567 19.000 0.064 0.000 0.814 26 A HN 0.525 nan 8.150 nan 0.000 0.444 27 E N -0.065 120.193 120.200 0.097 0.000 2.038 27 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 27 E C 2.202 178.834 176.600 0.052 0.000 1.000 27 E CA 1.185 57.634 56.400 0.082 0.000 0.803 27 E CB -0.309 29.470 29.700 0.131 0.000 0.750 27 E HN 0.529 nan 8.360 nan 0.000 0.448 28 A N 1.248 124.104 122.820 0.059 0.000 1.873 28 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 28 A C 2.267 179.829 177.584 -0.037 0.000 1.193 28 A CA 1.743 53.788 52.037 0.014 0.000 0.629 28 A CB -1.028 18.002 19.000 0.050 0.000 0.826 28 A HN 0.361 nan 8.150 nan 0.000 0.447 29 L N -0.996 120.210 121.223 -0.028 0.000 1.990 29 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 29 L C 2.757 179.571 176.870 -0.093 0.000 1.072 29 L CA 2.209 56.967 54.840 -0.137 0.000 0.755 29 L CB -0.561 41.520 42.059 0.036 0.000 0.889 29 L HN 0.682 nan 8.230 nan 0.000 0.432 30 E N 0.201 120.455 120.200 0.090 0.000 2.038 30 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 30 E C 2.321 178.978 176.600 0.095 0.000 1.000 30 E CA 1.397 57.895 56.400 0.164 0.000 0.803 30 E CB -0.004 29.741 29.700 0.075 0.000 0.750 30 E HN 0.304 nan 8.360 nan 0.000 0.448 31 R N -0.090 120.425 120.500 0.025 0.000 2.117 31 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 31 R C 2.543 178.847 176.300 0.007 0.000 1.143 31 R CA 1.949 58.050 56.100 0.002 0.000 0.968 31 R CB -0.386 29.896 30.300 -0.031 0.000 0.863 31 R HN 0.402 nan 8.270 nan 0.000 0.444 32 M N -0.118 119.455 119.600 -0.045 0.000 2.064 32 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 32 M C 1.534 177.841 176.300 0.012 0.000 1.073 32 M CA 1.772 57.064 55.300 -0.013 0.000 1.124 32 M CB -0.086 32.349 32.600 -0.275 0.000 1.326 32 M HN -0.003 nan 8.290 nan 0.000 0.410 33 F N 0.827 120.810 119.950 0.054 0.000 2.154 33 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 33 F C 2.184 178.002 175.800 0.030 0.000 1.087 33 F CA 1.432 59.453 58.000 0.036 0.000 1.274 33 F CB -1.025 37.961 39.000 -0.024 0.000 1.009 33 F HN 0.174 nan 8.300 nan 0.000 0.485 34 L N -1.212 120.115 121.223 0.174 0.000 2.044 34 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 34 L C 2.483 179.326 176.870 -0.044 0.000 1.075 34 L CA 1.436 56.316 54.840 0.066 0.000 0.747 34 L CB -0.649 41.436 42.059 0.045 0.000 0.903 34 L HN 0.071 nan 8.230 nan 0.000 0.435 35 S N -0.719 114.889 115.700 -0.154 0.000 2.371 35 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 35 S C 0.447 174.643 174.600 -0.673 0.000 1.029 35 S CA 0.899 58.802 58.200 -0.494 0.000 0.978 35 S CB -0.067 62.667 63.200 -0.776 0.000 0.833 35 S HN 0.197 nan 8.310 nan 0.000 0.466 36 F N 1.013 120.984 119.950 0.035 0.000 2.371 36 F HA 0.411 4.938 4.527 -0.000 0.000 0.343 36 F C -2.204 173.639 175.800 0.072 0.000 1.150 36 F CA -2.423 55.602 58.000 0.041 0.000 1.220 36 F CB 0.796 39.808 39.000 0.020 0.000 1.475 36 F HN -0.022 nan 8.300 nan 0.000 0.521 37 P HA -0.242 nan 4.420 nan 0.000 0.217 37 P C 2.102 179.519 177.300 0.195 0.000 1.151 37 P CA 1.763 64.963 63.100 0.168 0.000 0.849 37 P CB 0.168 31.927 31.700 0.100 0.000 0.787 38 T N -1.228 113.438 114.554 0.187 0.000 2.778 38 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 38 T C 1.666 176.508 174.700 0.237 0.000 1.050 38 T CA 2.353 64.559 62.100 0.178 0.000 1.137 38 T CB -1.227 67.735 68.868 0.157 0.000 0.860 38 T HN 0.263 nan 8.240 nan 0.000 0.468 39 T N -0.497 114.219 114.554 0.270 0.000 2.962 39 T HA 0.017 4.367 4.350 -0.000 0.000 0.270 39 T C 1.796 176.805 174.700 0.514 0.000 1.088 39 T CA 0.799 63.093 62.100 0.325 0.000 1.127 39 T CB -0.352 68.613 68.868 0.163 0.000 0.883 39 T HN 0.490 nan 8.240 nan 0.000 0.493 40 K N 0.836 121.512 120.400 0.460 0.000 2.360 40 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 40 K C 2.249 179.026 176.600 0.294 0.000 1.046 40 K CA 1.199 57.728 56.287 0.403 0.000 0.945 40 K CB -0.487 32.134 32.500 0.200 0.000 0.750 40 K HN 0.366 nan 8.250 nan 0.000 0.464 41 T N 0.692 115.385 114.554 0.232 0.000 2.849 41 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 41 T C 1.294 175.963 174.700 -0.051 0.000 1.066 41 T CA 1.267 63.399 62.100 0.052 0.000 1.130 41 T CB -0.231 68.607 68.868 -0.050 0.000 0.864 41 T HN 0.295 nan 8.240 nan 0.000 0.481 42 Y N -0.626 119.676 120.300 0.003 0.000 2.516 42 Y HA 0.206 4.755 4.550 -0.000 0.000 0.291 42 Y C 0.391 175.971 175.900 -0.533 0.000 1.131 42 Y CA 0.079 58.019 58.100 -0.268 0.000 1.281 42 Y CB 0.071 38.291 38.460 -0.401 0.000 1.013 42 Y HN 0.157 nan 8.280 nan 0.000 0.554 43 F N 0.785 120.706 119.950 -0.048 0.000 2.471 43 F HA 0.320 4.847 4.527 -0.000 0.000 0.318 43 F C -1.724 173.905 175.800 -0.285 0.000 1.308 43 F CA -2.840 54.924 58.000 -0.394 0.000 1.162 43 F CB 0.402 38.949 39.000 -0.755 0.000 1.383 43 F HN -0.127 nan 8.300 nan 0.000 0.552 44 P HA -0.234 nan 4.420 nan 0.000 0.213 44 P C 1.638 179.016 177.300 0.129 0.000 1.170 44 P CA 1.971 65.137 63.100 0.109 0.000 0.893 44 P CB -0.133 31.648 31.700 0.135 0.000 0.784 45 H N -1.053 118.099 119.070 0.137 0.000 2.489 45 H HA -0.000 4.556 4.556 -0.000 0.000 0.295 45 H C 1.023 176.522 175.328 0.286 0.000 1.082 45 H CA 0.121 56.281 56.048 0.187 0.000 1.295 45 H CB -1.872 28.010 29.762 0.200 0.000 1.380 45 H HN 0.157 nan 8.280 nan 0.000 0.548 46 F N 1.963 121.647 119.950 -0.442 0.000 2.539 46 F HA -0.003 4.524 4.527 -0.000 0.000 0.340 46 F C 0.968 176.660 175.800 -0.181 0.000 1.185 46 F CA -0.438 57.377 58.000 -0.308 0.000 1.333 46 F CB 0.546 39.327 39.000 -0.366 0.000 1.152 46 F HN 0.108 nan 8.300 nan 0.000 0.602 47 D N 3.263 123.602 120.400 -0.101 0.000 2.373 47 D HA 0.181 4.821 4.640 -0.000 0.000 0.227 47 D C -0.207 176.013 176.300 -0.133 0.000 1.091 47 D CA -0.356 53.580 54.000 -0.107 0.000 0.840 47 D CB 0.965 41.687 40.800 -0.132 0.000 1.060 47 D HN 0.203 nan 8.370 nan 0.000 0.502 48 L N 3.068 124.217 121.223 -0.123 0.000 2.818 48 L HA 0.136 4.476 4.340 -0.000 0.000 0.243 48 L C 1.149 177.962 176.870 -0.096 0.000 1.185 48 L CA -0.060 54.676 54.840 -0.175 0.000 0.988 48 L CB -1.495 40.394 42.059 -0.283 0.000 1.292 48 L HN 0.408 nan 8.230 nan 0.000 0.519 49 S N -1.591 114.075 115.700 -0.057 0.000 2.680 49 S HA -0.091 4.379 4.470 -0.000 0.000 0.249 49 S C 1.427 176.038 174.600 0.019 0.000 1.358 49 S CA 0.375 58.573 58.200 -0.003 0.000 0.963 49 S CB 0.507 63.709 63.200 0.005 0.000 0.984 49 S HN 0.446 nan 8.310 nan 0.000 0.584 50 H N 0.019 119.080 119.070 -0.014 0.000 2.333 50 H HA 0.143 4.699 4.556 -0.000 0.000 0.302 50 H C 2.158 177.486 175.328 0.000 0.000 1.075 50 H CA 2.068 58.116 56.048 0.000 0.000 1.348 50 H CB -0.912 28.852 29.762 0.003 0.000 1.393 50 H HN 0.682 nan 8.280 nan 0.000 0.509 51 G N -0.627 108.194 108.800 0.035 0.000 2.430 51 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 51 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 51 G C 0.447 175.311 174.900 -0.060 0.000 1.146 51 G CA 0.431 45.523 45.100 -0.015 0.000 0.793 51 G HN 0.488 nan 8.290 nan 0.000 0.537 52 S N 0.379 116.042 115.700 -0.062 0.000 4.620 52 S HA -0.037 4.433 4.470 -0.000 0.000 0.552 52 S C 1.709 176.249 174.600 -0.099 0.000 0.994 52 S CA 0.579 58.723 58.200 -0.093 0.000 0.991 52 S CB 0.014 63.140 63.200 -0.123 0.000 1.522 52 S HN 0.865 nan 8.310 nan 0.000 0.402 53 A N 4.893 127.655 122.820 -0.097 0.000 2.014 53 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 53 A C 2.068 179.585 177.584 -0.112 0.000 1.163 53 A CA 1.420 53.407 52.037 -0.082 0.000 0.652 53 A CB -0.357 18.604 19.000 -0.065 0.000 0.808 53 A HN 0.927 nan 8.150 nan 0.000 0.449 54 Q N -0.510 119.157 119.800 -0.221 0.000 2.084 54 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 54 Q C 2.095 177.964 176.000 -0.218 0.000 0.978 54 Q CA 1.747 57.319 55.803 -0.385 0.000 0.844 54 Q CB -0.222 27.972 28.738 -0.906 0.000 0.898 54 Q HN 0.520 nan 8.270 nan 0.000 0.426 55 V N 0.593 120.418 119.914 -0.149 0.000 2.323 55 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 55 V C 2.134 178.272 176.094 0.073 0.000 1.041 55 V CA 1.710 64.033 62.300 0.038 0.000 1.025 55 V CB -0.400 31.419 31.823 -0.007 0.000 0.656 55 V HN 0.199 nan 8.190 nan 0.000 0.451 56 K N 1.052 121.455 120.400 0.004 0.000 2.063 56 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 56 K C 2.000 178.625 176.600 0.043 0.000 1.048 56 K CA 1.800 58.094 56.287 0.011 0.000 0.928 56 K CB -0.937 31.551 32.500 -0.021 0.000 0.713 56 K HN 0.439 nan 8.250 nan 0.000 0.442 57 G N -1.055 107.769 108.800 0.040 0.000 2.396 57 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.214 57 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.214 57 G C 1.511 176.480 174.900 0.115 0.000 1.166 57 G CA 0.601 45.734 45.100 0.055 0.000 0.793 57 G HN 0.401 nan 8.290 nan 0.000 0.533 58 H N 1.321 120.458 119.070 0.112 0.000 2.495 58 H HA -0.013 4.543 4.556 -0.000 0.000 0.287 58 H C 2.630 178.059 175.328 0.170 0.000 1.033 58 H CA 1.216 57.387 56.048 0.205 0.000 1.307 58 H CB -0.275 29.710 29.762 0.372 0.000 1.401 58 H HN 0.309 nan 8.280 nan 0.000 0.555 59 G N 0.502 109.458 108.800 0.259 0.000 2.422 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 59 G C 1.852 176.841 174.900 0.148 0.000 1.140 59 G CA 0.603 45.822 45.100 0.198 0.000 0.775 59 G HN 0.355 nan 8.290 nan 0.000 0.545 60 K N 0.424 120.885 120.400 0.102 0.000 2.116 60 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 60 K C 2.389 179.031 176.600 0.071 0.000 1.052 60 K CA 0.649 56.979 56.287 0.073 0.000 0.952 60 K CB -0.145 32.378 32.500 0.038 0.000 0.729 60 K HN 0.137 nan 8.250 nan 0.000 0.446 61 K N 0.357 120.774 120.400 0.029 0.000 2.074 61 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 61 K C 1.942 178.571 176.600 0.048 0.000 1.048 61 K CA 1.687 57.964 56.287 -0.018 0.000 0.926 61 K CB -0.048 32.326 32.500 -0.210 0.000 0.713 61 K HN 0.013 nan 8.250 nan 0.000 0.444 62 V N 0.849 120.826 119.914 0.105 0.000 2.453 62 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 62 V C 2.283 178.490 176.094 0.189 0.000 1.048 62 V CA 1.756 64.157 62.300 0.168 0.000 1.049 62 V CB -0.521 31.437 31.823 0.225 0.000 0.672 62 V HN 0.342 nan 8.190 nan 0.000 0.457 63 A N 0.224 123.171 122.820 0.210 0.000 1.865 63 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 63 A C 2.039 179.803 177.584 0.300 0.000 1.191 63 A CA 2.143 54.358 52.037 0.297 0.000 0.623 63 A CB -0.757 18.374 19.000 0.219 0.000 0.826 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N 0.048 120.563 120.400 0.192 0.000 2.133 64 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 64 D C 2.234 178.634 176.300 0.165 0.000 0.997 64 D CA 1.597 55.696 54.000 0.165 0.000 0.840 64 D CB -0.425 40.437 40.800 0.104 0.000 0.947 64 D HN 0.454 nan 8.370 nan 0.000 0.452 65 A N 0.942 123.849 122.820 0.145 0.000 1.908 65 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 65 A C 2.459 180.109 177.584 0.110 0.000 1.181 65 A CA 0.989 53.098 52.037 0.121 0.000 0.627 65 A CB -0.802 18.264 19.000 0.110 0.000 0.818 65 A HN 0.200 nan 8.150 nan 0.000 0.445 66 L N -0.938 120.355 121.223 0.117 0.000 2.093 66 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 66 L C 2.785 179.648 176.870 -0.011 0.000 1.085 66 L CA 1.648 56.494 54.840 0.010 0.000 0.755 66 L CB -0.947 41.051 42.059 -0.103 0.000 0.904 66 L HN 0.334 nan 8.230 nan 0.000 0.435 67 T N -0.413 114.276 114.554 0.225 0.000 2.652 67 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 67 T C 1.833 176.604 174.700 0.117 0.000 1.039 67 T CA 1.711 64.011 62.100 0.333 0.000 1.153 67 T CB -0.373 68.737 68.868 0.402 0.000 0.863 67 T HN 0.367 nan 8.240 nan 0.000 0.428 68 N N 1.621 120.385 118.700 0.105 0.000 2.069 68 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 68 N C 2.031 177.571 175.510 0.049 0.000 1.031 68 N CA 1.769 54.858 53.050 0.066 0.000 0.852 68 N CB -0.331 38.238 38.487 0.136 0.000 1.018 68 N HN 0.392 nan 8.380 nan 0.000 0.423 69 A N 0.532 123.407 122.820 0.092 0.000 2.015 69 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 69 A C 2.525 180.168 177.584 0.098 0.000 1.163 69 A CA 1.037 53.151 52.037 0.129 0.000 0.646 69 A CB -0.476 18.608 19.000 0.140 0.000 0.806 69 A HN 0.209 nan 8.150 nan 0.000 0.448 70 V N -0.335 119.564 119.914 -0.024 0.000 2.453 70 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 70 V C 2.968 178.976 176.094 -0.143 0.000 1.048 70 V CA 1.676 63.848 62.300 -0.214 0.000 1.049 70 V CB -1.087 30.550 31.823 -0.310 0.000 0.672 70 V HN 0.610 nan 8.190 nan 0.000 0.457 71 A N -0.321 122.411 122.820 -0.147 0.000 1.835 71 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 71 A C 1.740 179.166 177.584 -0.264 0.000 1.199 71 A CA 1.423 53.303 52.037 -0.262 0.000 0.615 71 A CB -0.710 18.017 19.000 -0.456 0.000 0.838 71 A HN 0.654 nan 8.150 nan 0.000 0.444 72 H N 0.046 119.131 119.070 0.025 0.000 2.770 72 H HA 0.176 4.732 4.556 -0.000 0.000 0.315 72 H C 1.629 176.973 175.328 0.027 0.000 1.127 72 H CA 0.451 56.513 56.048 0.024 0.000 1.155 72 H CB -0.582 29.196 29.762 0.027 0.000 1.397 72 H HN 0.260 nan 8.280 nan 0.000 0.538 73 V N 1.055 121.011 119.914 0.071 0.000 2.278 73 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 73 V C 1.284 177.421 176.094 0.072 0.000 1.062 73 V CA 2.152 64.491 62.300 0.066 0.000 1.038 73 V CB 0.012 31.829 31.823 -0.010 0.000 0.646 73 V HN 0.340 nan 8.190 nan 0.000 0.447 74 D N 0.210 120.645 120.400 0.058 0.000 2.379 74 D HA 0.067 4.707 4.640 -0.000 0.000 0.243 74 D C 0.169 176.499 176.300 0.050 0.000 1.088 74 D CA 1.069 55.097 54.000 0.047 0.000 0.925 74 D CB -0.197 40.626 40.800 0.037 0.000 0.888 74 D HN 0.691 nan 8.370 nan 0.000 0.529 75 D N -0.607 119.834 120.400 0.068 0.000 2.492 75 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 75 D C 0.559 176.895 176.300 0.060 0.000 1.345 75 D CA -0.166 53.863 54.000 0.049 0.000 0.912 75 D CB -0.009 40.811 40.800 0.033 0.000 1.526 75 D HN -0.194 nan 8.370 nan 0.000 0.505 76 M N 1.509 121.138 119.600 0.048 0.000 2.552 76 M HA 0.156 4.636 4.480 -0.000 0.000 0.264 76 M C -0.917 175.389 176.300 0.010 0.000 1.159 76 M CA 0.276 55.602 55.300 0.044 0.000 1.176 76 M CB -0.473 32.151 32.600 0.041 0.000 1.327 76 M HN 0.199 nan 8.290 nan 0.000 0.481 77 P HA -0.115 nan 4.420 nan 0.000 0.226 77 P C 0.087 177.377 177.300 -0.017 0.000 1.146 77 P CA 1.510 64.598 63.100 -0.019 0.000 0.773 77 P CB -0.176 31.511 31.700 -0.022 0.000 0.772 78 N N 0.176 118.867 118.700 -0.014 0.000 2.428 78 N HA 0.089 4.829 4.740 -0.000 0.000 0.181 78 N C 1.940 177.434 175.510 -0.028 0.000 1.028 78 N CA 1.021 54.056 53.050 -0.025 0.000 0.877 78 N CB -1.032 37.433 38.487 -0.037 0.000 1.064 78 N HN -0.023 nan 8.380 nan 0.000 0.434 79 A N 0.323 123.130 122.820 -0.023 0.000 2.067 79 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 79 A C 1.621 179.221 177.584 0.027 0.000 1.158 79 A CA 1.019 53.051 52.037 -0.010 0.000 0.661 79 A CB -0.435 18.595 19.000 0.049 0.000 0.801 79 A HN 0.229 nan 8.150 nan 0.000 0.452 80 L N -0.528 120.706 121.223 0.020 0.000 2.701 80 L HA 0.024 4.364 4.340 -0.000 0.000 0.238 80 L C 2.328 179.208 176.870 0.017 0.000 1.106 80 L CA 0.733 55.587 54.840 0.023 0.000 0.898 80 L CB -0.110 41.952 42.059 0.005 0.000 1.188 80 L HN 0.421 nan 8.230 nan 0.000 0.508 81 S N 1.016 116.717 115.700 0.003 0.000 2.481 81 S HA -0.262 4.208 4.470 -0.000 0.000 0.253 81 S C 1.941 176.551 174.600 0.016 0.000 0.998 81 S CA 1.220 59.420 58.200 -0.000 0.000 0.972 81 S CB -0.342 62.854 63.200 -0.008 0.000 0.751 81 S HN 0.420 nan 8.310 nan 0.000 0.515 82 A N 1.508 124.346 122.820 0.029 0.000 1.935 82 A HA 0.362 4.682 4.320 -0.000 0.000 0.214 82 A C 2.226 179.850 177.584 0.067 0.000 1.178 82 A CA 0.830 52.890 52.037 0.039 0.000 0.640 82 A CB -0.510 18.512 19.000 0.038 0.000 0.825 82 A HN 0.526 nan 8.150 nan 0.000 0.447 83 L N -0.339 120.943 121.223 0.099 0.000 2.179 83 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 83 L C 2.729 179.732 176.870 0.222 0.000 1.096 83 L CA 0.987 55.947 54.840 0.201 0.000 0.779 83 L CB -0.378 41.809 42.059 0.214 0.000 0.922 83 L HN 0.295 nan 8.230 nan 0.000 0.443 84 S N 0.009 115.765 115.700 0.093 0.000 2.351 84 S HA -0.220 4.250 4.470 -0.000 0.000 0.220 84 S C 1.561 176.188 174.600 0.045 0.000 1.035 84 S CA 1.586 59.806 58.200 0.033 0.000 1.031 84 S CB -0.355 62.826 63.200 -0.032 0.000 0.928 84 S HN 0.459 nan 8.310 nan 0.000 0.433 85 D N 1.059 121.485 120.400 0.045 0.000 2.133 85 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 85 D C 1.968 178.307 176.300 0.064 0.000 0.997 85 D CA 0.938 54.972 54.000 0.057 0.000 0.840 85 D CB -0.358 40.463 40.800 0.035 0.000 0.947 85 D HN 0.216 nan 8.370 nan 0.000 0.452 86 L N 0.715 121.973 121.223 0.060 0.000 1.976 86 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 86 L C 2.125 179.000 176.870 0.010 0.000 1.071 86 L CA 1.973 56.818 54.840 0.008 0.000 0.746 86 L CB -0.866 41.173 42.059 -0.032 0.000 0.890 86 L HN -0.004 nan 8.230 nan 0.000 0.432 87 H N -0.845 118.278 119.070 0.089 0.000 2.389 87 H HA 0.088 4.644 4.556 -0.000 0.000 0.299 87 H C 2.003 177.421 175.328 0.150 0.000 1.081 87 H CA 1.496 57.633 56.048 0.147 0.000 1.345 87 H CB -0.155 29.755 29.762 0.246 0.000 1.393 87 H HN 0.528 nan 8.280 nan 0.000 0.520 88 A N -0.605 122.292 122.820 0.129 0.000 1.862 88 A HA -0.080 4.240 4.320 -0.000 0.000 0.211 88 A C 1.953 179.531 177.584 -0.010 0.000 1.220 88 A CA 1.241 53.186 52.037 -0.152 0.000 0.616 88 A CB -0.612 18.068 19.000 -0.534 0.000 0.878 88 A HN 0.545 nan 8.150 nan 0.000 0.453 89 H N -1.207 117.820 119.070 -0.072 0.000 2.415 89 H HA 0.103 4.659 4.556 -0.000 0.000 0.297 89 H C 2.153 177.491 175.328 0.017 0.000 1.048 89 H CA 1.193 57.228 56.048 -0.022 0.000 1.365 89 H CB 0.177 29.917 29.762 -0.038 0.000 1.421 89 H HN 0.432 nan 8.280 nan 0.000 0.533 90 K N 0.347 120.820 120.400 0.123 0.000 2.078 90 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 90 K C 1.854 178.491 176.600 0.063 0.000 1.043 90 K CA 0.664 56.972 56.287 0.036 0.000 0.960 90 K CB 0.259 32.746 32.500 -0.022 0.000 0.761 90 K HN 0.247 nan 8.250 nan 0.000 0.448 91 L N 0.342 121.613 121.223 0.079 0.000 2.307 91 L HA 0.149 4.489 4.340 -0.000 0.000 0.211 91 L C 0.233 177.223 176.870 0.200 0.000 1.099 91 L CA 0.080 54.980 54.840 0.101 0.000 0.816 91 L CB -0.122 41.975 42.059 0.063 0.000 0.952 91 L HN 0.186 nan 8.230 nan 0.000 0.455 92 R N 0.482 121.139 120.500 0.263 0.000 3.079 92 R HA -0.121 4.218 4.340 -0.000 0.000 0.254 92 R C -0.877 175.666 176.300 0.406 0.000 0.900 92 R CA -0.209 56.109 56.100 0.363 0.000 0.641 92 R CB -1.741 28.712 30.300 0.256 0.000 1.307 92 R HN 0.040 nan 8.270 nan 0.000 0.477 93 V N 1.482 121.676 119.914 0.468 0.000 2.498 93 V HA 0.058 4.178 4.120 -0.000 0.000 0.279 93 V C 0.944 177.207 176.094 0.282 0.000 1.048 93 V CA -0.411 62.098 62.300 0.347 0.000 0.967 93 V CB 1.526 33.407 31.823 0.097 0.000 0.988 93 V HN 0.268 nan 8.190 nan 0.000 0.473 94 D N 6.588 127.098 120.400 0.183 0.000 2.412 94 D HA 0.082 4.722 4.640 -0.000 0.000 0.257 94 D C -1.428 174.936 176.300 0.106 0.000 1.217 94 D CA -1.473 52.572 54.000 0.075 0.000 0.897 94 D CB 1.797 42.651 40.800 0.090 0.000 1.132 94 D HN 0.262 nan 8.370 nan 0.000 0.493 95 P HA -0.234 nan 4.420 nan 0.000 0.218 95 P C 1.566 178.986 177.300 0.200 0.000 1.152 95 P CA 0.661 63.883 63.100 0.205 0.000 0.857 95 P CB 0.198 31.892 31.700 -0.010 0.000 0.787 96 V N -0.367 119.583 119.914 0.061 0.000 2.469 96 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 96 V C 1.711 177.781 176.094 -0.041 0.000 1.064 96 V CA 2.333 64.636 62.300 0.005 0.000 1.066 96 V CB -1.308 30.502 31.823 -0.022 0.000 0.667 96 V HN 0.134 nan 8.190 nan 0.000 0.461 97 N N -0.416 118.236 118.700 -0.079 0.000 2.120 97 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 97 N C 1.694 177.046 175.510 -0.264 0.000 1.024 97 N CA 1.761 54.670 53.050 -0.236 0.000 0.852 97 N CB -0.366 37.889 38.487 -0.388 0.000 1.003 97 N HN 0.555 nan 8.380 nan 0.000 0.424 98 F N 1.575 121.442 119.950 -0.138 0.000 2.202 98 F HA -0.138 4.389 4.527 -0.000 0.000 0.301 98 F C 2.150 177.874 175.800 -0.127 0.000 1.082 98 F CA 1.094 59.017 58.000 -0.128 0.000 1.313 98 F CB -0.126 38.810 39.000 -0.107 0.000 1.024 98 F HN -0.030 nan 8.300 nan 0.000 0.495 99 K N 0.139 120.560 120.400 0.035 0.000 2.097 99 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 99 K C 1.935 178.469 176.600 -0.110 0.000 1.050 99 K CA 1.142 57.410 56.287 -0.032 0.000 0.938 99 K CB -0.355 32.111 32.500 -0.056 0.000 0.718 99 K HN 0.305 nan 8.250 nan 0.000 0.442 100 L N 0.539 121.619 121.223 -0.238 0.000 2.217 100 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 100 L C 2.241 178.975 176.870 -0.226 0.000 1.107 100 L CA 0.325 54.912 54.840 -0.422 0.000 0.783 100 L CB -0.236 41.387 42.059 -0.727 0.000 0.919 100 L HN 0.121 nan 8.230 nan 0.000 0.442 101 L N -1.239 119.881 121.223 -0.171 0.000 2.240 101 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 101 L C 2.428 179.273 176.870 -0.041 0.000 1.106 101 L CA 1.359 56.126 54.840 -0.121 0.000 0.793 101 L CB -0.207 41.761 42.059 -0.152 0.000 0.927 101 L HN 0.036 nan 8.230 nan 0.000 0.446 102 S N -1.429 114.265 115.700 -0.009 0.000 2.371 102 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 102 S C 1.913 176.567 174.600 0.091 0.000 1.029 102 S CA 1.139 59.361 58.200 0.035 0.000 0.978 102 S CB -0.587 62.634 63.200 0.034 0.000 0.833 102 S HN 0.673 nan 8.310 nan 0.000 0.466 103 H N 0.118 119.183 119.070 -0.008 0.000 2.321 103 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 103 H C 1.825 177.174 175.328 0.034 0.000 1.087 103 H CA 1.698 57.763 56.048 0.028 0.000 1.319 103 H CB -0.197 29.581 29.762 0.025 0.000 1.379 103 H HN 0.387 nan 8.280 nan 0.000 0.501 104 C N 0.672 119.892 119.300 -0.132 0.000 2.432 104 C HA -0.069 4.391 4.460 -0.000 0.000 0.280 104 C C 2.777 177.701 174.990 -0.110 0.000 1.353 104 C CA 0.162 59.072 59.018 -0.181 0.000 1.766 104 C CB -0.988 26.714 27.740 -0.064 0.000 1.924 104 C HN 0.512 nan 8.230 nan 0.000 0.509 105 L N 0.169 121.372 121.223 -0.033 0.000 2.156 105 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 105 L C 2.188 179.071 176.870 0.022 0.000 1.095 105 L CA 1.664 56.525 54.840 0.035 0.000 0.770 105 L CB -0.501 41.608 42.059 0.082 0.000 0.914 105 L HN 0.297 nan 8.230 nan 0.000 0.439 106 L N -2.413 118.803 121.223 -0.011 0.000 2.131 106 L HA -0.093 4.246 4.340 -0.000 0.000 0.206 106 L C 2.308 179.003 176.870 -0.291 0.000 1.087 106 L CA 0.391 55.206 54.840 -0.043 0.000 0.767 106 L CB -0.440 41.673 42.059 0.089 0.000 0.917 106 L HN -0.001 nan 8.230 nan 0.000 0.441 107 V N -0.295 119.444 119.914 -0.292 0.000 2.469 107 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 107 V C 2.488 178.367 176.094 -0.358 0.000 1.064 107 V CA 2.257 64.346 62.300 -0.352 0.000 1.066 107 V CB -0.791 30.824 31.823 -0.347 0.000 0.667 107 V HN 0.491 nan 8.190 nan 0.000 0.461 108 T N -0.010 114.377 114.554 -0.279 0.000 2.809 108 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 108 T C 1.788 176.265 174.700 -0.372 0.000 1.039 108 T CA 0.941 62.875 62.100 -0.276 0.000 1.141 108 T CB -0.271 68.518 68.868 -0.131 0.000 0.869 108 T HN 0.200 nan 8.240 nan 0.000 0.437 109 L N 1.059 122.101 121.223 -0.301 0.000 2.353 109 L HA 0.136 4.476 4.340 -0.000 0.000 0.220 109 L C 2.244 178.864 176.870 -0.416 0.000 1.133 109 L CA 0.804 55.488 54.840 -0.260 0.000 0.798 109 L CB -0.685 41.371 42.059 -0.005 0.000 0.922 109 L HN 0.258 nan 8.230 nan 0.000 0.445 110 A N -2.045 120.348 122.820 -0.712 0.000 2.387 110 A HA 0.575 4.895 4.320 -0.000 0.000 0.234 110 A C 1.905 179.201 177.584 -0.480 0.000 1.253 110 A CA 0.636 52.169 52.037 -0.839 0.000 0.894 110 A CB -0.202 17.887 19.000 -1.519 0.000 0.963 110 A HN 0.234 nan 8.150 nan 0.000 0.508 111 A N -1.773 120.753 122.820 -0.490 0.000 2.324 111 A HA 0.277 4.597 4.320 -0.000 0.000 0.220 111 A C 1.474 178.714 177.584 -0.573 0.000 1.209 111 A CA 0.331 52.062 52.037 -0.510 0.000 0.918 111 A CB -0.061 18.572 19.000 -0.612 0.000 0.959 111 A HN 0.453 nan 8.150 nan 0.000 0.507 112 H N -1.128 117.763 119.070 -0.298 0.000 3.017 112 H HA 0.374 4.930 4.556 -0.000 0.000 0.255 112 H C -0.113 175.126 175.328 -0.147 0.000 0.990 112 H CA 0.384 56.276 56.048 -0.260 0.000 1.205 112 H CB 0.634 30.089 29.762 -0.512 0.000 1.460 112 H HN 0.279 nan 8.280 nan 0.000 0.478 113 L N 3.174 124.376 121.223 -0.035 0.000 2.783 113 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 113 L C -1.787 175.112 176.870 0.050 0.000 1.398 113 L CA -1.025 53.836 54.840 0.034 0.000 0.802 113 L CB 1.599 43.710 42.059 0.087 0.000 1.126 113 L HN -0.076 nan 8.230 nan 0.000 0.529 114 P HA -0.112 nan 4.420 nan 0.000 0.230 114 P C 1.220 178.571 177.300 0.085 0.000 1.158 114 P CA 0.853 63.981 63.100 0.047 0.000 0.769 114 P CB 0.582 32.282 31.700 -0.001 0.000 0.807 115 A N 0.347 123.211 122.820 0.073 0.000 1.975 115 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 115 A C 2.122 179.758 177.584 0.086 0.000 1.170 115 A CA 0.945 53.023 52.037 0.068 0.000 0.656 115 A CB -0.410 18.622 19.000 0.052 0.000 0.821 115 A HN 0.033 nan 8.150 nan 0.000 0.449 116 E N -1.055 119.215 120.200 0.117 0.000 2.216 116 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 116 E C -0.207 176.493 176.600 0.166 0.000 0.973 116 E CA -0.068 56.409 56.400 0.129 0.000 0.851 116 E CB -0.326 29.460 29.700 0.144 0.000 0.804 116 E HN 0.483 nan 8.360 nan 0.000 0.477 117 F N 3.865 123.834 119.950 0.032 0.000 2.650 117 F HA -0.005 4.522 4.527 -0.000 0.000 0.338 117 F C 0.646 176.480 175.800 0.056 0.000 1.311 117 F CA 0.040 58.060 58.000 0.034 0.000 1.106 117 F CB -0.333 38.659 39.000 -0.013 0.000 1.500 117 F HN -0.233 nan 8.300 nan 0.000 0.670 118 T N 2.151 116.632 114.554 -0.121 0.000 2.952 118 T HA 0.424 4.774 4.350 -0.000 0.000 0.286 118 T C -1.834 172.764 174.700 -0.170 0.000 1.024 118 T CA -2.191 59.858 62.100 -0.086 0.000 1.029 118 T CB 1.960 70.809 68.868 -0.032 0.000 1.094 118 T HN 0.069 nan 8.240 nan 0.000 0.515 119 P HA -0.079 nan 4.420 nan 0.000 0.216 119 P C 1.612 178.836 177.300 -0.127 0.000 1.153 119 P CA 1.698 64.731 63.100 -0.112 0.000 0.858 119 P CB -0.239 31.420 31.700 -0.068 0.000 0.789 120 A N -0.977 121.791 122.820 -0.087 0.000 1.930 120 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 120 A C 2.276 179.823 177.584 -0.063 0.000 1.175 120 A CA 1.756 53.753 52.037 -0.065 0.000 0.627 120 A CB -1.556 17.420 19.000 -0.040 0.000 0.815 120 A HN 0.034 nan 8.150 nan 0.000 0.443 121 V N -0.635 119.230 119.914 -0.081 0.000 2.255 121 V HA -0.251 3.869 4.120 -0.000 0.000 0.243 121 V C 2.388 178.434 176.094 -0.080 0.000 1.038 121 V CA 2.046 64.310 62.300 -0.061 0.000 1.008 121 V CB -1.223 30.569 31.823 -0.052 0.000 0.645 121 V HN 0.849 nan 8.190 nan 0.000 0.449 122 H N 0.567 119.368 119.070 -0.449 0.000 2.362 122 H HA -0.280 4.276 4.556 -0.000 0.000 0.294 122 H C 2.154 177.381 175.328 -0.169 0.000 1.113 122 H CA 1.678 57.389 56.048 -0.561 0.000 1.253 122 H CB 0.081 29.311 29.762 -0.888 0.000 1.363 122 H HN 0.430 nan 8.280 nan 0.000 0.494 123 A N -0.253 122.519 122.820 -0.080 0.000 2.015 123 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 123 A C 2.533 180.124 177.584 0.012 0.000 1.163 123 A CA 1.482 53.469 52.037 -0.082 0.000 0.646 123 A CB -0.357 18.576 19.000 -0.112 0.000 0.806 123 A HN 0.492 nan 8.150 nan 0.000 0.448 124 S N -0.283 115.435 115.700 0.031 0.000 2.377 124 S HA -0.015 4.455 4.470 -0.000 0.000 0.223 124 S C 1.625 176.304 174.600 0.132 0.000 1.030 124 S CA 1.155 59.390 58.200 0.059 0.000 0.970 124 S CB -0.307 62.911 63.200 0.031 0.000 0.830 124 S HN 0.389 nan 8.310 nan 0.000 0.473 125 L N 1.838 123.163 121.223 0.170 0.000 2.201 125 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 125 L C 2.029 179.052 176.870 0.255 0.000 1.105 125 L CA 1.381 56.381 54.840 0.267 0.000 0.775 125 L CB -0.699 41.536 42.059 0.292 0.000 0.913 125 L HN 0.267 nan 8.230 nan 0.000 0.440 126 D N -0.289 120.233 120.400 0.203 0.000 2.097 126 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 126 D C 2.134 178.490 176.300 0.093 0.000 0.984 126 D CA 1.175 55.266 54.000 0.152 0.000 0.826 126 D CB 0.162 41.051 40.800 0.147 0.000 0.973 126 D HN 0.163 nan 8.370 nan 0.000 0.460 127 K N -0.622 119.834 120.400 0.094 0.000 2.063 127 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 127 K C 2.022 178.678 176.600 0.093 0.000 1.048 127 K CA 1.031 57.360 56.287 0.070 0.000 0.928 127 K CB -0.366 32.175 32.500 0.067 0.000 0.713 127 K HN 0.207 nan 8.250 nan 0.000 0.442 128 F N 2.089 122.032 119.950 -0.011 0.000 2.026 128 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 128 F C 1.785 177.560 175.800 -0.042 0.000 1.133 128 F CA 1.423 59.403 58.000 -0.034 0.000 1.188 128 F CB -0.644 38.327 39.000 -0.048 0.000 0.968 128 F HN -0.128 nan 8.300 nan 0.000 0.476 129 L N 0.119 121.095 121.223 -0.413 0.000 2.187 129 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 129 L C 2.720 179.421 176.870 -0.282 0.000 1.100 129 L CA 0.998 55.552 54.840 -0.476 0.000 0.765 129 L CB -1.282 40.671 42.059 -0.175 0.000 0.904 129 L HN 0.360 nan 8.230 nan 0.000 0.437 130 A N -0.201 122.525 122.820 -0.158 0.000 1.858 130 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 130 A C 2.521 180.020 177.584 -0.142 0.000 1.190 130 A CA 2.102 54.076 52.037 -0.105 0.000 0.617 130 A CB -0.668 18.303 19.000 -0.048 0.000 0.827 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 S N -0.065 115.549 115.700 -0.143 0.000 2.354 131 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 131 S C 1.870 176.357 174.600 -0.190 0.000 1.035 131 S CA 1.639 59.763 58.200 -0.128 0.000 1.037 131 S CB -0.941 62.218 63.200 -0.067 0.000 0.956 131 S HN 0.354 nan 8.310 nan 0.000 0.428 132 V N 2.008 121.744 119.914 -0.296 0.000 2.428 132 V HA -0.246 3.874 4.120 -0.000 0.000 0.255 132 V C 2.403 178.341 176.094 -0.259 0.000 1.080 132 V CA 2.105 64.224 62.300 -0.302 0.000 1.083 132 V CB -1.093 30.444 31.823 -0.478 0.000 0.665 132 V HN 0.430 nan 8.190 nan 0.000 0.461 133 S N -0.586 114.958 115.700 -0.260 0.000 2.357 133 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 133 S C 2.096 176.446 174.600 -0.416 0.000 1.031 133 S CA 1.663 59.652 58.200 -0.352 0.000 0.982 133 S CB -0.397 62.671 63.200 -0.220 0.000 0.853 133 S HN 0.702 nan 8.310 nan 0.000 0.458 134 T N 2.600 116.999 114.554 -0.259 0.000 2.665 134 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 134 T C 1.948 176.524 174.700 -0.206 0.000 1.035 134 T CA 1.505 63.484 62.100 -0.201 0.000 1.151 134 T CB -0.679 68.112 68.868 -0.129 0.000 0.862 134 T HN 0.175 nan 8.240 nan 0.000 0.438 135 V N 1.566 121.367 119.914 -0.187 0.000 2.324 135 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 135 V C 2.454 178.435 176.094 -0.188 0.000 1.060 135 V CA 1.621 63.828 62.300 -0.154 0.000 1.042 135 V CB -0.718 31.032 31.823 -0.122 0.000 0.650 135 V HN 0.468 nan 8.190 nan 0.000 0.450 136 L N 0.347 121.403 121.223 -0.278 0.000 2.291 136 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 136 L C 2.164 178.825 176.870 -0.349 0.000 1.120 136 L CA 1.643 56.302 54.840 -0.301 0.000 0.799 136 L CB -0.682 41.149 42.059 -0.380 0.000 0.925 136 L HN 0.551 nan 8.230 nan 0.000 0.446 137 T N -4.628 109.688 114.554 -0.397 0.000 3.105 137 T HA 0.041 4.390 4.350 -0.000 0.000 0.253 137 T C 1.824 176.398 174.700 -0.210 0.000 1.047 137 T CA 0.386 62.342 62.100 -0.239 0.000 0.944 137 T CB 0.130 68.967 68.868 -0.051 0.000 1.016 137 T HN 0.336 nan 8.240 nan 0.000 0.544 138 S N 2.178 117.753 115.700 -0.207 0.000 2.408 138 S HA -0.275 4.195 4.470 -0.000 0.000 0.241 138 S C 1.548 176.057 174.600 -0.151 0.000 1.080 138 S CA 1.502 59.613 58.200 -0.147 0.000 1.109 138 S CB -0.667 62.458 63.200 -0.126 0.000 0.966 138 S HN 0.398 nan 8.310 nan 0.000 0.449 139 K N 0.555 120.797 120.400 -0.263 0.000 3.100 139 K HA 0.341 4.661 4.320 -0.000 0.000 0.256 139 K C -0.099 176.362 176.600 -0.231 0.000 1.146 139 K CA -0.111 56.031 56.287 -0.242 0.000 1.233 139 K CB -1.041 31.307 32.500 -0.254 0.000 1.226 139 K HN 0.779 nan 8.250 nan 0.000 0.442 140 Y N -1.341 118.922 120.300 -0.061 0.000 2.494 140 Y HA 0.260 4.810 4.550 -0.000 0.000 0.271 140 Y C 0.546 176.417 175.900 -0.049 0.000 1.113 140 Y CA -0.915 57.155 58.100 -0.051 0.000 1.240 140 Y CB 0.717 39.149 38.460 -0.047 0.000 1.268 140 Y HN -0.072 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.559 120.500 0.098 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.122 56.100 0.037 0.000 0.921 141 R CB 0.000 30.309 30.300 0.015 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535