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 1k0y_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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.153 125.390 121.223 0.023 0.000 2.361 2 L HA 0.435 4.775 4.340 -0.001 0.000 0.278 2 L C 1.080 177.962 176.870 0.019 0.000 1.113 2 L CA 0.299 55.160 54.840 0.034 0.000 0.849 2 L CB 1.359 43.455 42.059 0.062 0.000 1.155 2 L HN 0.941 nan 8.230 nan 0.000 0.452 3 S N 3.339 119.046 115.700 0.012 0.000 2.655 3 S HA 0.346 4.815 4.470 -0.001 0.000 0.265 3 S C -1.890 172.711 174.600 0.002 0.000 1.240 3 S CA -1.199 57.004 58.200 0.005 0.000 0.986 3 S CB 1.060 64.260 63.200 0.001 0.000 0.985 3 S HN 0.372 nan 8.310 nan 0.000 0.562 4 P HA 0.019 nan 4.420 nan 0.000 0.217 4 P C 1.545 178.840 177.300 -0.009 0.000 1.150 4 P CA 1.750 64.847 63.100 -0.006 0.000 0.832 4 P CB -0.258 31.438 31.700 -0.005 0.000 0.787 5 A N -0.097 122.718 122.820 -0.008 0.000 1.933 5 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 5 A C 2.004 179.581 177.584 -0.012 0.000 1.175 5 A CA 1.954 53.985 52.037 -0.010 0.000 0.628 5 A CB -1.359 17.635 19.000 -0.009 0.000 0.814 5 A HN 0.095 nan 8.150 nan 0.000 0.444 6 D N -0.009 120.387 120.400 -0.007 0.000 2.097 6 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 6 D C 1.920 178.205 176.300 -0.025 0.000 0.989 6 D CA 1.516 55.513 54.000 -0.005 0.000 0.827 6 D CB -0.286 40.524 40.800 0.017 0.000 0.966 6 D HN 0.521 nan 8.370 nan 0.000 0.456 7 K N 0.129 120.513 120.400 -0.027 0.000 2.097 7 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 7 K C 2.196 178.759 176.600 -0.063 0.000 1.049 7 K CA 1.158 57.412 56.287 -0.055 0.000 0.933 7 K CB -0.206 32.274 32.500 -0.034 0.000 0.717 7 K HN 0.034 nan 8.250 nan 0.000 0.442 8 T N 1.455 115.987 114.554 -0.037 0.000 2.746 8 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 8 T C 1.585 176.269 174.700 -0.026 0.000 1.039 8 T CA 1.301 63.385 62.100 -0.028 0.000 1.142 8 T CB -0.232 68.626 68.868 -0.017 0.000 0.866 8 T HN 0.196 nan 8.240 nan 0.000 0.444 9 N N 0.914 119.599 118.700 -0.026 0.000 2.120 9 N HA -0.054 4.686 4.740 -0.001 0.000 0.188 9 N C 1.985 177.482 175.510 -0.021 0.000 1.024 9 N CA 0.739 53.780 53.050 -0.016 0.000 0.852 9 N CB -0.753 37.725 38.487 -0.015 0.000 1.003 9 N HN 0.200 nan 8.380 nan 0.000 0.424 10 V N 1.662 121.528 119.914 -0.080 0.000 2.343 10 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 10 V C 2.171 178.213 176.094 -0.086 0.000 1.051 10 V CA 1.511 63.711 62.300 -0.166 0.000 1.036 10 V CB -0.373 31.172 31.823 -0.464 0.000 0.654 10 V HN 0.308 nan 8.190 nan 0.000 0.451 11 K N 0.153 120.506 120.400 -0.079 0.000 2.097 11 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 11 K C 2.303 178.933 176.600 0.050 0.000 1.049 11 K CA 1.459 57.739 56.287 -0.011 0.000 0.933 11 K CB -0.396 32.085 32.500 -0.033 0.000 0.717 11 K HN 0.486 nan 8.250 nan 0.000 0.442 12 A N 1.551 124.390 122.820 0.031 0.000 1.855 12 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 12 A C 2.401 180.025 177.584 0.067 0.000 1.191 12 A CA 1.806 53.867 52.037 0.040 0.000 0.613 12 A CB -0.784 18.232 19.000 0.026 0.000 0.829 12 A HN 0.319 nan 8.150 nan 0.000 0.442 13 A N -1.678 121.195 122.820 0.089 0.000 1.902 13 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 13 A C 2.153 179.816 177.584 0.131 0.000 1.181 13 A CA 1.385 53.495 52.037 0.122 0.000 0.623 13 A CB -0.869 18.228 19.000 0.162 0.000 0.818 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.580 121.873 121.300 -0.012 0.000 2.388 14 W HA -0.098 4.561 4.660 -0.001 0.000 0.294 14 W C 2.173 178.694 176.519 0.003 0.000 1.212 14 W CA 1.314 58.657 57.345 -0.004 0.000 1.271 14 W CB -0.397 29.027 29.460 -0.060 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.535 15 G N 0.799 109.662 108.800 0.104 0.000 2.440 15 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 15 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 15 G C 1.632 176.510 174.900 -0.036 0.000 1.154 15 G CA 0.958 46.078 45.100 0.034 0.000 0.767 15 G HN -0.000 nan 8.290 nan 0.000 0.552 16 K N 0.428 120.815 120.400 -0.023 0.000 2.097 16 K HA 0.009 4.328 4.320 -0.001 0.000 0.206 16 K C 2.702 179.267 176.600 -0.057 0.000 1.049 16 K CA 0.693 56.971 56.287 -0.016 0.000 0.933 16 K CB -0.755 31.759 32.500 0.023 0.000 0.717 16 K HN 0.241 nan 8.250 nan 0.000 0.442 17 V N 0.170 119.971 119.914 -0.189 0.000 2.252 17 V HA -0.244 3.876 4.120 -0.001 0.000 0.249 17 V C 1.909 177.807 176.094 -0.328 0.000 1.056 17 V CA 1.943 64.050 62.300 -0.322 0.000 1.022 17 V CB -1.166 30.173 31.823 -0.807 0.000 0.641 17 V HN 0.668 nan 8.190 nan 0.000 0.445 18 G N -0.034 108.562 108.800 -0.340 0.000 2.660 18 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.321 18 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.321 18 G C 1.110 175.833 174.900 -0.296 0.000 1.246 18 G CA 0.827 45.781 45.100 -0.243 0.000 1.000 18 G HN 1.269 nan 8.290 nan 0.000 0.550 19 A N -0.985 121.629 122.820 -0.344 0.000 2.209 19 A HA 0.185 4.505 4.320 -0.001 0.000 0.212 19 A C 1.729 179.001 177.584 -0.520 0.000 1.158 19 A CA 1.842 53.647 52.037 -0.387 0.000 0.742 19 A CB -0.452 18.325 19.000 -0.372 0.000 0.790 19 A HN 0.711 nan 8.150 nan 0.000 0.472 20 H N -0.753 118.030 119.070 -0.478 0.000 2.539 20 H HA 0.248 4.804 4.556 -0.001 0.000 0.267 20 H C 2.268 177.075 175.328 -0.868 0.000 0.982 20 H CA 0.596 56.189 56.048 -0.758 0.000 1.146 20 H CB -0.176 28.816 29.762 -1.284 0.000 1.382 20 H HN 0.550 nan 8.280 nan 0.000 0.577 21 A N 1.084 123.602 122.820 -0.504 0.000 1.903 21 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 21 A C 2.788 180.285 177.584 -0.146 0.000 1.191 21 A CA 1.894 53.730 52.037 -0.334 0.000 0.638 21 A CB -1.169 17.744 19.000 -0.146 0.000 0.823 21 A HN 0.469 nan 8.150 nan 0.000 0.451 22 G N 0.094 108.822 108.800 -0.121 0.000 2.421 22 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 22 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 22 G C 1.455 176.337 174.900 -0.030 0.000 1.171 22 G CA 1.197 46.270 45.100 -0.047 0.000 0.775 22 G HN 0.842 nan 8.290 nan 0.000 0.543 23 E N -0.751 119.409 120.200 -0.067 0.000 2.152 23 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 23 E C 1.996 178.671 176.600 0.126 0.000 0.983 23 E CA 0.526 56.935 56.400 0.015 0.000 0.818 23 E CB -0.578 29.139 29.700 0.027 0.000 0.758 23 E HN 0.690 nan 8.360 nan 0.000 0.467 24 Y N 0.993 121.218 120.300 -0.124 0.000 2.314 24 Y HA -0.004 4.545 4.550 -0.001 0.000 0.293 24 Y C 2.715 178.582 175.900 -0.055 0.000 1.129 24 Y CA 0.148 58.154 58.100 -0.155 0.000 1.201 24 Y CB -0.014 38.309 38.460 -0.227 0.000 0.999 24 Y HN 0.250 nan 8.280 nan 0.000 0.541 25 G N 0.203 109.084 108.800 0.134 0.000 2.402 25 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 25 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 25 G C 1.844 176.777 174.900 0.056 0.000 1.162 25 G CA 0.897 46.055 45.100 0.097 0.000 0.777 25 G HN 0.420 nan 8.290 nan 0.000 0.539 26 A N 0.709 123.562 122.820 0.055 0.000 1.902 26 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 26 A C 2.154 179.760 177.584 0.037 0.000 1.181 26 A CA 2.038 54.103 52.037 0.046 0.000 0.623 26 A CB -0.466 18.555 19.000 0.036 0.000 0.818 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 E N -0.125 120.109 120.200 0.057 0.000 2.077 27 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 27 E C 2.102 178.708 176.600 0.009 0.000 0.989 27 E CA 0.993 57.425 56.400 0.053 0.000 0.800 27 E CB -0.256 29.491 29.700 0.078 0.000 0.746 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 1.015 123.835 122.820 -0.000 0.000 1.933 28 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 28 A C 2.183 179.703 177.584 -0.107 0.000 1.175 28 A CA 1.111 53.128 52.037 -0.032 0.000 0.628 28 A CB -0.604 18.398 19.000 0.003 0.000 0.814 28 A HN 0.302 nan 8.150 nan 0.000 0.444 29 L N -0.919 120.212 121.223 -0.154 0.000 2.017 29 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 29 L C 2.667 179.223 176.870 -0.524 0.000 1.073 29 L CA 1.899 56.486 54.840 -0.422 0.000 0.745 29 L CB -0.547 41.333 42.059 -0.298 0.000 0.894 29 L HN 0.597 nan 8.230 nan 0.000 0.432 30 E N 0.430 120.550 120.200 -0.133 0.000 2.118 30 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 30 E C 2.349 178.959 176.600 0.017 0.000 0.992 30 E CA 1.152 57.583 56.400 0.051 0.000 0.804 30 E CB 0.100 29.876 29.700 0.128 0.000 0.741 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 R N -0.056 120.426 120.500 -0.029 0.000 2.081 31 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 31 R C 2.552 178.851 176.300 -0.002 0.000 1.131 31 R CA 1.675 57.766 56.100 -0.015 0.000 0.960 31 R CB -0.335 29.949 30.300 -0.026 0.000 0.856 31 R HN 0.345 nan 8.270 nan 0.000 0.436 32 M N 0.082 119.651 119.600 -0.052 0.000 2.086 32 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 32 M C 1.368 177.725 176.300 0.095 0.000 1.067 32 M CA 1.764 57.097 55.300 0.054 0.000 1.116 32 M CB -0.027 32.493 32.600 -0.132 0.000 1.348 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.717 120.718 119.950 0.086 0.000 2.161 33 F HA -0.176 4.352 4.527 0.001 0.000 0.300 33 F C 2.082 177.906 175.800 0.041 0.000 1.089 33 F CA 1.224 59.260 58.000 0.061 0.000 1.282 33 F CB -1.075 37.933 39.000 0.013 0.000 1.010 33 F HN 0.176 nan 8.300 nan 0.000 0.485 34 L N -1.664 119.662 121.223 0.172 0.000 2.127 34 L HA -0.100 4.240 4.340 -0.001 0.000 0.203 34 L C 2.365 179.207 176.870 -0.047 0.000 1.080 34 L CA 0.963 55.842 54.840 0.065 0.000 0.768 34 L CB -0.686 41.397 42.059 0.039 0.000 0.924 34 L HN -0.020 nan 8.230 nan 0.000 0.444 35 S N -0.732 114.873 115.700 -0.158 0.000 2.414 35 S HA 0.056 4.525 4.470 -0.001 0.000 0.227 35 S C 0.405 174.538 174.600 -0.778 0.000 1.022 35 S CA 0.801 58.691 58.200 -0.517 0.000 0.958 35 S CB 0.046 62.803 63.200 -0.739 0.000 0.797 35 S HN 0.195 nan 8.310 nan 0.000 0.493 36 F N 0.679 120.685 119.950 0.093 0.000 2.550 36 F HA 0.386 4.912 4.527 -0.001 0.000 0.348 36 F C -2.304 173.581 175.800 0.141 0.000 1.219 36 F CA -2.124 55.937 58.000 0.101 0.000 1.203 36 F CB 1.271 40.327 39.000 0.093 0.000 1.436 36 F HN -0.046 nan 8.300 nan 0.000 0.541 37 P HA -0.197 nan 4.420 nan 0.000 0.218 37 P C 1.829 179.248 177.300 0.198 0.000 1.146 37 P CA 1.759 64.968 63.100 0.182 0.000 0.813 37 P CB -0.049 31.713 31.700 0.103 0.000 0.778 38 T N -3.886 110.791 114.554 0.204 0.000 2.929 38 T HA -0.160 4.190 4.350 -0.001 0.000 0.271 38 T C 1.668 176.509 174.700 0.235 0.000 1.085 38 T CA 1.837 64.041 62.100 0.174 0.000 1.125 38 T CB -1.784 67.179 68.868 0.158 0.000 0.874 38 T HN 0.233 nan 8.240 nan 0.000 0.494 39 T N -0.148 114.615 114.554 0.350 0.000 3.007 39 T HA 0.063 4.413 4.350 -0.001 0.000 0.270 39 T C 1.748 176.813 174.700 0.607 0.000 1.107 39 T CA 0.583 62.980 62.100 0.495 0.000 1.118 39 T CB -0.453 68.680 68.868 0.441 0.000 0.889 39 T HN 0.458 nan 8.240 nan 0.000 0.506 40 K N 1.311 121.954 120.400 0.405 0.000 2.365 40 K HA -0.037 4.283 4.320 -0.001 0.000 0.199 40 K C 2.581 179.269 176.600 0.146 0.000 1.045 40 K CA 1.425 57.846 56.287 0.223 0.000 0.962 40 K CB -0.383 32.135 32.500 0.030 0.000 0.759 40 K HN 0.679 nan 8.250 nan 0.000 0.469 41 T N -1.652 112.934 114.554 0.053 0.000 2.929 41 T HA -0.166 4.183 4.350 -0.001 0.000 0.271 41 T C 1.489 176.014 174.700 -0.291 0.000 1.085 41 T CA 0.961 62.968 62.100 -0.155 0.000 1.125 41 T CB -0.317 68.380 68.868 -0.284 0.000 0.874 41 T HN 0.191 nan 8.240 nan 0.000 0.494 42 Y N -0.003 120.296 120.300 -0.002 0.000 2.511 42 Y HA 0.413 4.963 4.550 0.001 0.000 0.279 42 Y C 0.531 176.101 175.900 -0.550 0.000 1.157 42 Y CA -0.778 57.157 58.100 -0.275 0.000 1.300 42 Y CB 0.049 38.273 38.460 -0.394 0.000 1.052 42 Y HN 0.250 nan 8.280 nan 0.000 0.529 43 F N 0.296 120.230 119.950 -0.027 0.000 2.879 43 F HA 0.337 4.864 4.527 -0.001 0.000 0.354 43 F C -1.720 173.976 175.800 -0.173 0.000 1.291 43 F CA -2.081 55.758 58.000 -0.269 0.000 1.238 43 F CB 0.449 39.136 39.000 -0.523 0.000 1.005 43 F HN -0.106 nan 8.300 nan 0.000 0.508 44 P HA -0.167 nan 4.420 nan 0.000 0.229 44 P C 0.986 178.379 177.300 0.154 0.000 1.160 44 P CA 1.454 64.612 63.100 0.096 0.000 0.777 44 P CB -0.126 31.611 31.700 0.062 0.000 0.814 45 H N -2.599 116.523 119.070 0.088 0.000 2.526 45 H HA 0.278 4.834 4.556 -0.001 0.000 0.274 45 H C 0.015 175.556 175.328 0.355 0.000 0.999 45 H CA -0.700 55.445 56.048 0.162 0.000 1.157 45 H CB -1.034 28.808 29.762 0.132 0.000 1.407 45 H HN 0.121 nan 8.280 nan 0.000 0.568 46 F N 1.343 121.105 119.950 -0.313 0.000 2.470 46 F HA 0.197 4.723 4.527 -0.002 0.000 0.329 46 F C 0.165 175.881 175.800 -0.141 0.000 1.072 46 F CA -1.447 56.407 58.000 -0.243 0.000 0.989 46 F CB 1.815 40.669 39.000 -0.243 0.000 1.193 46 F HN -0.013 nan 8.300 nan 0.000 0.481 47 D N 3.408 123.796 120.400 -0.020 0.000 2.339 47 D HA 0.181 4.820 4.640 -0.001 0.000 0.241 47 D C 0.183 176.463 176.300 -0.033 0.000 1.183 47 D CA 0.131 54.111 54.000 -0.034 0.000 0.859 47 D CB 0.726 41.488 40.800 -0.064 0.000 1.067 47 D HN 0.439 nan 8.370 nan 0.000 0.484 48 L N 2.658 123.852 121.223 -0.047 0.000 2.629 48 L HA 0.104 4.443 4.340 -0.001 0.000 0.230 48 L C 0.898 177.754 176.870 -0.024 0.000 1.151 48 L CA -0.296 54.486 54.840 -0.095 0.000 0.924 48 L CB -0.473 41.401 42.059 -0.309 0.000 1.137 48 L HN 0.328 nan 8.230 nan 0.000 0.457 49 S N -1.786 113.912 115.700 -0.003 0.000 2.579 49 S HA -0.010 4.460 4.470 -0.001 0.000 0.275 49 S C 0.102 174.741 174.600 0.065 0.000 1.345 49 S CA -0.519 57.703 58.200 0.038 0.000 1.031 49 S CB 0.405 63.622 63.200 0.028 0.000 0.892 49 S HN 0.333 nan 8.310 nan 0.000 0.529 50 H N 1.189 120.275 119.070 0.026 0.000 3.125 50 H HA 0.341 4.897 4.556 -0.001 0.000 0.310 50 H C 1.613 176.957 175.328 0.027 0.000 0.980 50 H CA 1.660 57.729 56.048 0.035 0.000 1.422 50 H CB -0.469 29.310 29.762 0.028 0.000 1.432 50 H HN 1.203 nan 8.280 nan 0.000 0.577 51 G N 3.287 111.767 108.800 -0.533 0.000 2.159 51 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.256 51 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.256 51 G C 0.441 175.252 174.900 -0.149 0.000 0.977 51 G CA 0.490 45.373 45.100 -0.362 0.000 0.652 51 G HN 1.129 nan 8.290 nan 0.000 0.531 52 S N -0.045 115.595 115.700 -0.101 0.000 2.563 52 S HA 0.586 5.055 4.470 -0.001 0.000 0.284 52 S C 1.845 176.392 174.600 -0.089 0.000 1.331 52 S CA 0.606 58.757 58.200 -0.081 0.000 1.047 52 S CB 1.588 64.739 63.200 -0.081 0.000 0.859 52 S HN 1.789 nan 8.310 nan 0.000 0.514 53 A N 2.445 125.209 122.820 -0.093 0.000 1.940 53 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 53 A C 2.333 179.843 177.584 -0.123 0.000 1.176 53 A CA 1.801 53.786 52.037 -0.088 0.000 0.631 53 A CB -1.016 17.937 19.000 -0.079 0.000 0.814 53 A HN 0.948 nan 8.150 nan 0.000 0.446 54 Q N -0.719 118.937 119.800 -0.241 0.000 2.084 54 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 54 Q C 2.112 177.965 176.000 -0.245 0.000 0.978 54 Q CA 1.653 57.175 55.803 -0.468 0.000 0.844 54 Q CB -0.263 27.846 28.738 -1.047 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.426 55 V N 0.974 120.846 119.914 -0.069 0.000 2.379 55 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 55 V C 1.948 178.112 176.094 0.118 0.000 1.044 55 V CA 1.662 64.052 62.300 0.149 0.000 1.036 55 V CB -0.361 31.555 31.823 0.154 0.000 0.664 55 V HN 0.278 nan 8.190 nan 0.000 0.453 56 K N 0.322 120.739 120.400 0.029 0.000 2.097 56 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 56 K C 2.236 178.863 176.600 0.045 0.000 1.049 56 K CA 1.463 57.764 56.287 0.022 0.000 0.933 56 K CB -0.585 31.907 32.500 -0.014 0.000 0.717 56 K HN 0.551 nan 8.250 nan 0.000 0.442 57 G N 0.372 109.200 108.800 0.048 0.000 2.402 57 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 57 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 57 G C 1.328 176.318 174.900 0.151 0.000 1.162 57 G CA 0.669 45.812 45.100 0.073 0.000 0.777 57 G HN 0.376 nan 8.290 nan 0.000 0.539 58 H N 0.911 120.068 119.070 0.145 0.000 2.389 58 H HA -0.061 4.495 4.556 0.000 0.000 0.299 58 H C 2.777 178.215 175.328 0.182 0.000 1.081 58 H CA 1.231 57.427 56.048 0.246 0.000 1.345 58 H CB -0.246 29.790 29.762 0.456 0.000 1.393 58 H HN 0.332 nan 8.280 nan 0.000 0.520 59 G N 0.893 109.741 108.800 0.079 0.000 2.442 59 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.219 59 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.219 59 G C 1.800 176.703 174.900 0.005 0.000 1.141 59 G CA 0.808 45.918 45.100 0.016 0.000 0.763 59 G HN 0.370 nan 8.290 nan 0.000 0.554 60 K N 0.538 120.951 120.400 0.022 0.000 2.097 60 K HA -0.034 4.285 4.320 -0.001 0.000 0.205 60 K C 2.408 179.027 176.600 0.031 0.000 1.050 60 K CA 1.171 57.474 56.287 0.027 0.000 0.938 60 K CB -0.154 32.361 32.500 0.026 0.000 0.718 60 K HN 0.218 nan 8.250 nan 0.000 0.442 61 K N 0.198 120.605 120.400 0.011 0.000 2.097 61 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 61 K C 1.993 178.593 176.600 0.000 0.000 1.050 61 K CA 1.181 57.480 56.287 0.020 0.000 0.938 61 K CB 0.055 32.585 32.500 0.050 0.000 0.718 61 K HN -0.021 nan 8.250 nan 0.000 0.442 62 V N 1.424 121.290 119.914 -0.081 0.000 2.343 62 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 62 V C 2.349 178.490 176.094 0.079 0.000 1.051 62 V CA 2.066 64.349 62.300 -0.028 0.000 1.036 62 V CB -0.640 31.136 31.823 -0.079 0.000 0.654 62 V HN 0.348 nan 8.190 nan 0.000 0.451 63 A N -0.096 122.800 122.820 0.127 0.000 1.902 63 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 63 A C 1.953 179.699 177.584 0.270 0.000 1.181 63 A CA 2.095 54.294 52.037 0.271 0.000 0.623 63 A CB -0.629 18.500 19.000 0.215 0.000 0.818 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N -0.002 120.492 120.400 0.157 0.000 2.117 64 D HA -0.010 4.630 4.640 -0.001 0.000 0.198 64 D C 2.208 178.574 176.300 0.111 0.000 0.982 64 D CA 1.481 55.564 54.000 0.137 0.000 0.828 64 D CB -0.377 40.479 40.800 0.094 0.000 0.967 64 D HN 0.415 nan 8.370 nan 0.000 0.464 65 A N 0.230 123.100 122.820 0.084 0.000 1.933 65 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 65 A C 2.005 179.598 177.584 0.016 0.000 1.175 65 A CA 0.882 52.951 52.037 0.053 0.000 0.628 65 A CB -0.499 18.530 19.000 0.050 0.000 0.814 65 A HN 0.144 nan 8.150 nan 0.000 0.444 66 L N -0.327 120.900 121.223 0.007 0.000 2.093 66 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 66 L C 2.644 179.321 176.870 -0.321 0.000 1.085 66 L CA 2.317 57.067 54.840 -0.150 0.000 0.755 66 L CB -1.295 40.663 42.059 -0.169 0.000 0.904 66 L HN 0.364 nan 8.230 nan 0.000 0.435 67 T N -0.911 113.597 114.554 -0.076 0.000 2.821 67 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 67 T C 1.723 176.417 174.700 -0.010 0.000 1.046 67 T CA 1.389 63.484 62.100 -0.009 0.000 1.139 67 T CB -0.264 68.815 68.868 0.352 0.000 0.871 67 T HN 0.290 nan 8.240 nan 0.000 0.454 68 N N 1.651 120.384 118.700 0.056 0.000 2.120 68 N HA -0.039 4.701 4.740 -0.001 0.000 0.188 68 N C 1.899 177.498 175.510 0.149 0.000 1.024 68 N CA 1.541 54.670 53.050 0.132 0.000 0.852 68 N CB -0.462 38.089 38.487 0.106 0.000 1.003 68 N HN 0.347 nan 8.380 nan 0.000 0.424 69 A N -0.101 122.755 122.820 0.059 0.000 1.930 69 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 69 A C 2.411 180.061 177.584 0.110 0.000 1.175 69 A CA 1.472 53.566 52.037 0.094 0.000 0.627 69 A CB -0.773 18.255 19.000 0.047 0.000 0.815 69 A HN 0.183 nan 8.150 nan 0.000 0.443 70 V N -0.201 119.680 119.914 -0.054 0.000 2.358 70 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 70 V C 2.993 179.007 176.094 -0.133 0.000 1.047 70 V CA 1.802 63.973 62.300 -0.215 0.000 1.035 70 V CB -1.090 30.444 31.823 -0.481 0.000 0.658 70 V HN 0.593 nan 8.190 nan 0.000 0.452 71 A N -1.428 121.323 122.820 -0.116 0.000 2.067 71 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 71 A C 1.507 178.812 177.584 -0.464 0.000 1.158 71 A CA 1.209 53.100 52.037 -0.244 0.000 0.661 71 A CB -0.404 18.453 19.000 -0.239 0.000 0.801 71 A HN 0.715 nan 8.150 nan 0.000 0.452 72 H N -1.372 117.695 119.070 -0.005 0.000 2.587 72 H HA 0.210 4.765 4.556 -0.001 0.000 0.245 72 H C 1.020 176.356 175.328 0.012 0.000 1.238 72 H CA 0.031 56.081 56.048 0.003 0.000 0.963 72 H CB 0.349 30.113 29.762 0.004 0.000 1.904 72 H HN 0.199 nan 8.280 nan 0.000 0.584 73 V N 0.525 120.472 119.914 0.054 0.000 2.720 73 V HA -0.186 3.934 4.120 -0.001 0.000 0.256 73 V C 1.348 177.478 176.094 0.060 0.000 1.082 73 V CA 1.876 64.219 62.300 0.072 0.000 1.101 73 V CB 0.087 31.926 31.823 0.026 0.000 0.693 73 V HN 0.405 nan 8.190 nan 0.000 0.479 74 D N -0.359 120.068 120.400 0.045 0.000 2.323 74 D HA -0.003 4.636 4.640 -0.001 0.000 0.209 74 D C 0.643 176.969 176.300 0.043 0.000 0.973 74 D CA 0.928 54.949 54.000 0.036 0.000 0.874 74 D CB 0.170 40.985 40.800 0.025 0.000 0.930 74 D HN 0.535 nan 8.370 nan 0.000 0.521 75 D N -0.223 120.216 120.400 0.066 0.000 2.772 75 D HA 0.172 4.811 4.640 -0.001 0.000 0.326 75 D C 1.188 177.516 176.300 0.046 0.000 1.207 75 D CA -0.125 53.906 54.000 0.051 0.000 0.777 75 D CB 0.121 40.956 40.800 0.058 0.000 1.169 75 D HN -0.183 nan 8.370 nan 0.000 0.506 76 M N 0.172 119.792 119.600 0.034 0.000 2.132 76 M HA 0.016 4.495 4.480 -0.001 0.000 0.263 76 M C -0.792 175.496 176.300 -0.020 0.000 1.065 76 M CA 1.399 56.706 55.300 0.012 0.000 1.122 76 M CB -0.969 31.629 32.600 -0.004 0.000 1.365 76 M HN 0.140 nan 8.290 nan 0.000 0.411 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 0.612 177.895 177.300 -0.028 0.000 1.153 77 P CA 1.478 64.558 63.100 -0.032 0.000 0.858 77 P CB -0.133 31.551 31.700 -0.026 0.000 0.789 78 N N -1.305 117.380 118.700 -0.025 0.000 2.207 78 N HA -0.036 4.704 4.740 -0.001 0.000 0.182 78 N C 1.747 177.222 175.510 -0.058 0.000 1.020 78 N CA 0.891 53.920 53.050 -0.034 0.000 0.858 78 N CB -0.459 38.009 38.487 -0.032 0.000 0.991 78 N HN -0.036 nan 8.380 nan 0.000 0.427 79 A N 0.502 123.279 122.820 -0.072 0.000 1.940 79 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 79 A C 1.565 179.108 177.584 -0.067 0.000 1.176 79 A CA 1.140 53.106 52.037 -0.118 0.000 0.631 79 A CB -0.416 18.537 19.000 -0.080 0.000 0.814 79 A HN 0.256 nan 8.150 nan 0.000 0.446 80 L N 0.404 121.602 121.223 -0.041 0.000 2.818 80 L HA 0.064 4.404 4.340 -0.001 0.000 0.243 80 L C 2.137 178.998 176.870 -0.015 0.000 1.185 80 L CA 0.531 55.355 54.840 -0.027 0.000 0.988 80 L CB 0.021 42.052 42.059 -0.047 0.000 1.292 80 L HN 0.494 nan 8.230 nan 0.000 0.519 81 S N 0.569 116.260 115.700 -0.016 0.000 2.383 81 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 81 S C 2.177 176.789 174.600 0.019 0.000 1.030 81 S CA 1.060 59.259 58.200 -0.002 0.000 1.002 81 S CB -0.208 62.990 63.200 -0.004 0.000 0.829 81 S HN 0.399 nan 8.310 nan 0.000 0.467 82 A N 1.470 124.304 122.820 0.023 0.000 1.933 82 A HA 0.124 4.443 4.320 -0.001 0.000 0.218 82 A C 2.215 179.841 177.584 0.070 0.000 1.175 82 A CA 1.386 53.448 52.037 0.041 0.000 0.628 82 A CB -0.765 18.256 19.000 0.035 0.000 0.814 82 A HN 0.461 nan 8.150 nan 0.000 0.444 83 L N -0.524 120.752 121.223 0.087 0.000 2.156 83 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 83 L C 2.731 179.739 176.870 0.231 0.000 1.095 83 L CA 2.036 56.983 54.840 0.179 0.000 0.770 83 L CB -0.805 41.337 42.059 0.138 0.000 0.914 83 L HN 0.401 nan 8.230 nan 0.000 0.439 84 S N -0.889 114.865 115.700 0.090 0.000 2.356 84 S HA -0.183 4.287 4.470 -0.001 0.000 0.223 84 S C 1.699 176.315 174.600 0.026 0.000 1.032 84 S CA 1.482 59.711 58.200 0.048 0.000 1.005 84 S CB -0.201 62.994 63.200 -0.008 0.000 0.867 84 S HN 0.483 nan 8.310 nan 0.000 0.449 85 D N 1.017 121.422 120.400 0.009 0.000 2.117 85 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 85 D C 1.963 178.225 176.300 -0.064 0.000 0.987 85 D CA 0.936 54.912 54.000 -0.040 0.000 0.829 85 D CB -0.530 40.323 40.800 0.088 0.000 0.961 85 D HN 0.344 nan 8.370 nan 0.000 0.460 86 L N 0.830 122.066 121.223 0.020 0.000 2.012 86 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 86 L C 1.995 178.782 176.870 -0.138 0.000 1.073 86 L CA 1.986 56.804 54.840 -0.037 0.000 0.748 86 L CB -0.656 41.387 42.059 -0.027 0.000 0.891 86 L HN 0.039 nan 8.230 nan 0.000 0.431 87 H N -1.020 118.039 119.070 -0.019 0.000 2.395 87 H HA 0.151 4.707 4.556 0.000 0.000 0.299 87 H C 2.118 177.294 175.328 -0.253 0.000 1.070 87 H CA 1.222 57.281 56.048 0.017 0.000 1.356 87 H CB -0.290 29.621 29.762 0.248 0.000 1.401 87 H HN 0.484 nan 8.280 nan 0.000 0.524 88 A N 0.273 122.898 122.820 -0.324 0.000 1.897 88 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 88 A C 1.429 178.624 177.584 -0.649 0.000 1.181 88 A CA 1.414 52.961 52.037 -0.816 0.000 0.620 88 A CB -0.140 18.447 19.000 -0.689 0.000 0.821 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 H N -0.992 117.970 119.070 -0.179 0.000 2.582 89 H HA 0.221 4.776 4.556 -0.001 0.000 0.269 89 H C 1.463 176.720 175.328 -0.118 0.000 0.962 89 H CA 1.097 57.065 56.048 -0.133 0.000 1.230 89 H CB 0.259 29.973 29.762 -0.081 0.000 1.445 89 H HN 0.521 nan 8.280 nan 0.000 0.528 90 K N -0.016 120.359 120.400 -0.041 0.000 2.309 90 K HA 0.213 4.533 4.320 -0.001 0.000 0.210 90 K C 2.115 178.654 176.600 -0.102 0.000 1.114 90 K CA 0.006 56.257 56.287 -0.061 0.000 0.912 90 K CB 0.476 32.941 32.500 -0.058 0.000 1.198 90 K HN -0.045 nan 8.250 nan 0.000 0.471 91 L N 1.011 122.142 121.223 -0.154 0.000 2.027 91 L HA -0.046 4.294 4.340 -0.001 0.000 0.206 91 L C 0.298 177.126 176.870 -0.070 0.000 1.074 91 L CA 0.823 55.572 54.840 -0.152 0.000 0.745 91 L CB -0.426 41.470 42.059 -0.271 0.000 0.898 91 L HN 0.196 nan 8.230 nan 0.000 0.433 92 R N -0.704 119.735 120.500 -0.103 0.000 3.264 92 R HA -0.131 4.209 4.340 -0.001 0.000 0.251 92 R C -0.800 175.577 176.300 0.127 0.000 0.971 92 R CA -0.012 56.041 56.100 -0.080 0.000 0.658 92 R CB -2.212 28.052 30.300 -0.060 0.000 1.095 92 R HN 0.054 nan 8.270 nan 0.000 0.443 93 V N 1.102 121.106 119.914 0.149 0.000 2.508 93 V HA 0.017 4.137 4.120 -0.001 0.000 0.281 93 V C 1.183 177.421 176.094 0.240 0.000 1.041 93 V CA -0.295 61.942 62.300 -0.106 0.000 1.016 93 V CB 1.220 32.825 31.823 -0.363 0.000 0.984 93 V HN 0.295 nan 8.190 nan 0.000 0.478 94 D N 6.491 127.011 120.400 0.200 0.000 2.488 94 D HA 0.017 4.657 4.640 -0.001 0.000 0.238 94 D C -1.589 174.824 176.300 0.189 0.000 1.138 94 D CA -1.070 53.075 54.000 0.242 0.000 0.873 94 D CB 1.847 42.781 40.800 0.224 0.000 1.183 94 D HN 0.265 nan 8.370 nan 0.000 0.458 95 P HA -0.158 nan 4.420 nan 0.000 0.218 95 P C 1.491 178.888 177.300 0.162 0.000 1.146 95 P CA 0.346 63.505 63.100 0.098 0.000 0.813 95 P CB 0.243 31.854 31.700 -0.149 0.000 0.778 96 V N 0.190 120.150 119.914 0.077 0.000 2.490 96 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 96 V C 1.815 177.908 176.094 -0.002 0.000 1.061 96 V CA 1.883 64.202 62.300 0.033 0.000 1.064 96 V CB -1.016 30.819 31.823 0.020 0.000 0.670 96 V HN 0.168 nan 8.190 nan 0.000 0.461 97 N N -0.369 118.311 118.700 -0.033 0.000 2.364 97 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 97 N C 1.620 176.977 175.510 -0.255 0.000 1.022 97 N CA 1.559 54.510 53.050 -0.165 0.000 0.883 97 N CB -0.294 38.041 38.487 -0.253 0.000 0.965 97 N HN 0.547 nan 8.380 nan 0.000 0.438 98 F N 1.725 121.606 119.950 -0.115 0.000 2.234 98 F HA -0.013 4.514 4.527 -0.001 0.000 0.299 98 F C 2.356 178.092 175.800 -0.107 0.000 1.087 98 F CA 0.849 58.778 58.000 -0.118 0.000 1.340 98 F CB -0.033 38.875 39.000 -0.154 0.000 1.031 98 F HN -0.090 nan 8.300 nan 0.000 0.500 99 K N 0.294 120.719 120.400 0.041 0.000 2.097 99 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 99 K C 1.969 178.516 176.600 -0.088 0.000 1.050 99 K CA 1.111 57.386 56.287 -0.021 0.000 0.938 99 K CB -0.300 32.169 32.500 -0.051 0.000 0.718 99 K HN 0.293 nan 8.250 nan 0.000 0.442 100 L N 0.431 121.528 121.223 -0.210 0.000 2.027 100 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 100 L C 2.396 179.183 176.870 -0.139 0.000 1.074 100 L CA 0.556 55.158 54.840 -0.395 0.000 0.745 100 L CB -0.480 41.232 42.059 -0.578 0.000 0.898 100 L HN 0.159 nan 8.230 nan 0.000 0.433 101 L N -0.464 120.702 121.223 -0.095 0.000 2.093 101 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 101 L C 2.566 179.444 176.870 0.014 0.000 1.085 101 L CA 1.661 56.474 54.840 -0.044 0.000 0.755 101 L CB -0.508 41.501 42.059 -0.082 0.000 0.904 101 L HN 0.070 nan 8.230 nan 0.000 0.435 102 S N -1.278 114.443 115.700 0.035 0.000 2.368 102 S HA -0.268 4.201 4.470 -0.001 0.000 0.225 102 S C 1.940 176.606 174.600 0.110 0.000 1.030 102 S CA 1.450 59.694 58.200 0.073 0.000 0.999 102 S CB -0.606 62.635 63.200 0.069 0.000 0.844 102 S HN 0.766 nan 8.310 nan 0.000 0.459 103 H N 0.583 119.672 119.070 0.032 0.000 2.353 103 H HA -0.047 4.509 4.556 -0.001 0.000 0.300 103 H C 2.074 177.454 175.328 0.087 0.000 1.090 103 H CA 1.729 57.820 56.048 0.071 0.000 1.327 103 H CB -0.732 29.067 29.762 0.062 0.000 1.383 103 H HN 0.371 nan 8.280 nan 0.000 0.508 104 C N 0.237 119.524 119.300 -0.022 0.000 2.435 104 C HA -0.038 4.421 4.460 -0.001 0.000 0.279 104 C C 2.767 177.711 174.990 -0.077 0.000 1.321 104 C CA 0.330 59.304 59.018 -0.072 0.000 1.752 104 C CB -0.997 26.768 27.740 0.043 0.000 1.959 104 C HN 0.549 nan 8.230 nan 0.000 0.500 105 L N 0.098 121.315 121.223 -0.009 0.000 2.056 105 L HA -0.043 4.297 4.340 -0.001 0.000 0.207 105 L C 2.383 179.264 176.870 0.018 0.000 1.078 105 L CA 1.607 56.473 54.840 0.043 0.000 0.749 105 L CB -1.494 40.639 42.059 0.123 0.000 0.901 105 L HN 0.239 nan 8.230 nan 0.000 0.433 106 L N -0.904 120.325 121.223 0.011 0.000 2.042 106 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 106 L C 2.521 179.266 176.870 -0.209 0.000 1.076 106 L CA 1.375 56.219 54.840 0.008 0.000 0.749 106 L CB -0.577 41.539 42.059 0.095 0.000 0.893 106 L HN -0.014 nan 8.230 nan 0.000 0.432 107 V N -1.200 118.544 119.914 -0.282 0.000 2.343 107 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 107 V C 2.413 178.325 176.094 -0.304 0.000 1.051 107 V CA 2.138 64.239 62.300 -0.331 0.000 1.036 107 V CB -0.909 30.719 31.823 -0.324 0.000 0.654 107 V HN 0.508 nan 8.190 nan 0.000 0.451 108 T N 0.526 114.954 114.554 -0.211 0.000 2.708 108 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 108 T C 1.880 176.432 174.700 -0.247 0.000 1.037 108 T CA 1.568 63.562 62.100 -0.177 0.000 1.146 108 T CB -0.295 68.511 68.868 -0.104 0.000 0.865 108 T HN 0.306 nan 8.240 nan 0.000 0.435 109 L N 0.748 121.828 121.223 -0.239 0.000 2.046 109 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 109 L C 3.090 179.694 176.870 -0.444 0.000 1.077 109 L CA 1.154 55.855 54.840 -0.232 0.000 0.747 109 L CB -0.749 41.303 42.059 -0.012 0.000 0.896 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N 0.278 122.582 122.820 -0.859 0.000 1.908 110 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 110 A C 2.481 179.718 177.584 -0.578 0.000 1.181 110 A CA 1.889 53.199 52.037 -1.211 0.000 0.627 110 A CB -0.726 17.497 19.000 -1.295 0.000 0.818 110 A HN 0.410 nan 8.150 nan 0.000 0.445 111 A N -2.205 120.337 122.820 -0.463 0.000 2.121 111 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 111 A C 1.861 179.128 177.584 -0.528 0.000 1.154 111 A CA 1.369 53.145 52.037 -0.435 0.000 0.679 111 A CB -0.586 18.154 19.000 -0.435 0.000 0.795 111 A HN 0.692 nan 8.150 nan 0.000 0.458 112 H N -1.745 117.089 119.070 -0.392 0.000 2.874 112 H HA 0.321 4.876 4.556 -0.001 0.000 0.264 112 H C -0.220 174.982 175.328 -0.210 0.000 1.007 112 H CA 0.175 56.003 56.048 -0.367 0.000 1.207 112 H CB 0.488 29.811 29.762 -0.731 0.000 1.487 112 H HN 0.303 nan 8.280 nan 0.000 0.505 113 L N 3.340 124.513 121.223 -0.083 0.000 2.709 113 L HA 0.204 4.543 4.340 -0.001 0.000 0.236 113 L C -1.562 175.321 176.870 0.021 0.000 1.266 113 L CA -1.342 53.502 54.840 0.007 0.000 0.987 113 L CB 1.262 43.366 42.059 0.075 0.000 1.306 113 L HN -0.058 nan 8.230 nan 0.000 0.467 114 P HA -0.217 nan 4.420 nan 0.000 0.215 114 P C 1.373 178.705 177.300 0.053 0.000 1.153 114 P CA 1.494 64.599 63.100 0.008 0.000 0.853 114 P CB 0.526 32.213 31.700 -0.021 0.000 0.788 115 A N -0.083 122.765 122.820 0.048 0.000 1.970 115 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 115 A C 1.964 179.590 177.584 0.071 0.000 1.170 115 A CA 1.317 53.385 52.037 0.051 0.000 0.645 115 A CB -0.799 18.222 19.000 0.036 0.000 0.816 115 A HN 0.127 nan 8.150 nan 0.000 0.447 116 E N -1.454 118.804 120.200 0.096 0.000 2.400 116 E HA 0.136 4.486 4.350 -0.001 0.000 0.195 116 E C 0.143 176.832 176.600 0.147 0.000 1.012 116 E CA -0.079 56.384 56.400 0.106 0.000 0.875 116 E CB -0.113 29.649 29.700 0.104 0.000 0.859 116 E HN 0.500 nan 8.360 nan 0.000 0.498 117 F N 2.839 122.798 119.950 0.014 0.000 2.666 117 F HA 0.087 4.614 4.527 -0.001 0.000 0.362 117 F C 0.428 176.255 175.800 0.044 0.000 1.190 117 F CA -0.384 57.627 58.000 0.019 0.000 1.328 117 F CB -0.685 38.301 39.000 -0.023 0.000 1.682 117 F HN -0.176 nan 8.300 nan 0.000 0.623 118 T N 0.096 114.609 114.554 -0.069 0.000 2.816 118 T HA 0.252 4.602 4.350 -0.001 0.000 0.282 118 T C -1.541 173.071 174.700 -0.147 0.000 0.993 118 T CA -1.583 60.481 62.100 -0.059 0.000 0.994 118 T CB 1.139 69.989 68.868 -0.029 0.000 1.025 118 T HN 0.051 nan 8.240 nan 0.000 0.529 119 P HA -0.032 nan 4.420 nan 0.000 0.215 119 P C 1.653 178.879 177.300 -0.123 0.000 1.153 119 P CA 1.521 64.566 63.100 -0.092 0.000 0.853 119 P CB -0.324 31.343 31.700 -0.055 0.000 0.788 120 A N -0.818 121.949 122.820 -0.089 0.000 1.898 120 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 120 A C 2.309 179.848 177.584 -0.076 0.000 1.181 120 A CA 1.643 53.636 52.037 -0.072 0.000 0.620 120 A CB -1.599 17.373 19.000 -0.046 0.000 0.819 120 A HN 0.028 nan 8.150 nan 0.000 0.442 121 V N -0.522 119.332 119.914 -0.100 0.000 2.358 121 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 121 V C 2.394 178.406 176.094 -0.136 0.000 1.047 121 V CA 2.169 64.413 62.300 -0.093 0.000 1.035 121 V CB -1.044 30.731 31.823 -0.080 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.332 119.098 119.070 -0.506 0.000 2.319 122 H HA -0.199 4.356 4.556 -0.001 0.000 0.299 122 H C 2.247 177.466 175.328 -0.181 0.000 1.092 122 H CA 1.514 57.193 56.048 -0.615 0.000 1.302 122 H CB 0.096 29.379 29.762 -0.798 0.000 1.373 122 H HN 0.416 nan 8.280 nan 0.000 0.497 123 A N 0.066 122.838 122.820 -0.081 0.000 1.902 123 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 123 A C 2.587 180.185 177.584 0.023 0.000 1.181 123 A CA 1.676 53.675 52.037 -0.065 0.000 0.623 123 A CB -0.702 18.240 19.000 -0.097 0.000 0.818 123 A HN 0.494 nan 8.150 nan 0.000 0.443 124 S N -0.155 115.558 115.700 0.022 0.000 2.368 124 S HA -0.079 4.391 4.470 -0.001 0.000 0.225 124 S C 1.820 176.495 174.600 0.125 0.000 1.030 124 S CA 1.428 59.659 58.200 0.051 0.000 0.999 124 S CB -0.422 62.788 63.200 0.017 0.000 0.844 124 S HN 0.507 nan 8.310 nan 0.000 0.459 125 L N 1.022 122.337 121.223 0.153 0.000 2.056 125 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 125 L C 2.368 179.416 176.870 0.297 0.000 1.078 125 L CA 1.277 56.276 54.840 0.266 0.000 0.749 125 L CB -0.519 41.717 42.059 0.295 0.000 0.901 125 L HN 0.235 nan 8.230 nan 0.000 0.433 126 D N 0.230 120.775 120.400 0.242 0.000 2.117 126 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 126 D C 2.170 178.553 176.300 0.138 0.000 0.987 126 D CA 1.328 55.451 54.000 0.204 0.000 0.829 126 D CB 0.179 41.099 40.800 0.201 0.000 0.961 126 D HN 0.106 nan 8.370 nan 0.000 0.460 127 K N -0.826 119.648 120.400 0.123 0.000 2.057 127 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 127 K C 2.076 178.745 176.600 0.115 0.000 1.049 127 K CA 0.892 57.232 56.287 0.089 0.000 0.931 127 K CB -0.354 32.190 32.500 0.074 0.000 0.714 127 K HN 0.183 nan 8.250 nan 0.000 0.440 128 F N 2.055 122.011 119.950 0.010 0.000 2.095 128 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 128 F C 1.687 177.476 175.800 -0.018 0.000 1.104 128 F CA 1.399 59.392 58.000 -0.012 0.000 1.232 128 F CB -0.301 38.693 39.000 -0.010 0.000 0.987 128 F HN -0.106 nan 8.300 nan 0.000 0.475 129 L N -0.073 121.091 121.223 -0.098 0.000 2.141 129 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 129 L C 2.774 179.541 176.870 -0.172 0.000 1.094 129 L CA 1.065 55.781 54.840 -0.207 0.000 0.763 129 L CB -1.192 40.874 42.059 0.012 0.000 0.908 129 L HN 0.281 nan 8.230 nan 0.000 0.437 130 A N -0.798 121.971 122.820 -0.085 0.000 1.969 130 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 130 A C 2.504 180.005 177.584 -0.138 0.000 1.169 130 A CA 1.781 53.767 52.037 -0.084 0.000 0.635 130 A CB -0.390 18.588 19.000 -0.036 0.000 0.810 130 A HN 0.347 nan 8.150 nan 0.000 0.445 131 S N -0.423 115.184 115.700 -0.154 0.000 2.355 131 S HA -0.109 4.360 4.470 -0.001 0.000 0.222 131 S C 1.907 176.364 174.600 -0.238 0.000 1.031 131 S CA 1.325 59.428 58.200 -0.161 0.000 0.993 131 S CB -0.422 62.713 63.200 -0.107 0.000 0.859 131 S HN 0.331 nan 8.310 nan 0.000 0.453 132 V N 1.877 121.570 119.914 -0.368 0.000 2.287 132 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 132 V C 2.423 178.329 176.094 -0.313 0.000 1.053 132 V CA 1.973 64.045 62.300 -0.380 0.000 1.027 132 V CB -0.907 30.589 31.823 -0.545 0.000 0.646 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 S N -0.590 114.936 115.700 -0.289 0.000 2.382 133 S HA -0.206 4.264 4.470 -0.001 0.000 0.228 133 S C 2.046 176.356 174.600 -0.484 0.000 1.027 133 S CA 1.906 59.880 58.200 -0.377 0.000 0.991 133 S CB -0.400 62.680 63.200 -0.200 0.000 0.823 133 S HN 0.689 nan 8.310 nan 0.000 0.469 134 T N 1.927 116.291 114.554 -0.316 0.000 2.777 134 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 134 T C 1.939 176.479 174.700 -0.267 0.000 1.040 134 T CA 1.081 63.017 62.100 -0.274 0.000 1.141 134 T CB -0.325 68.434 68.868 -0.182 0.000 0.868 134 T HN 0.188 nan 8.240 nan 0.000 0.444 135 V N 1.560 121.332 119.914 -0.237 0.000 2.358 135 V HA -0.065 4.055 4.120 -0.001 0.000 0.246 135 V C 2.403 178.368 176.094 -0.215 0.000 1.047 135 V CA 1.351 63.539 62.300 -0.187 0.000 1.035 135 V CB -0.603 31.130 31.823 -0.151 0.000 0.658 135 V HN 0.453 nan 8.190 nan 0.000 0.452 136 L N 0.633 121.662 121.223 -0.323 0.000 2.362 136 L HA -0.092 4.247 4.340 -0.001 0.000 0.219 136 L C 2.175 178.832 176.870 -0.354 0.000 1.134 136 L CA 1.774 56.403 54.840 -0.352 0.000 0.807 136 L CB -0.659 41.108 42.059 -0.487 0.000 0.927 136 L HN 0.591 nan 8.230 nan 0.000 0.447 137 T N -5.723 108.526 114.554 -0.508 0.000 3.085 137 T HA 0.041 4.390 4.350 -0.001 0.000 0.264 137 T C 1.710 176.259 174.700 -0.251 0.000 1.019 137 T CA 0.362 62.108 62.100 -0.591 0.000 0.910 137 T CB 0.191 68.466 68.868 -0.989 0.000 1.059 137 T HN 0.275 nan 8.240 nan 0.000 0.542 138 S N 2.082 117.692 115.700 -0.150 0.000 2.447 138 S HA -0.001 4.468 4.470 -0.001 0.000 0.233 138 S C 1.531 176.131 174.600 -0.001 0.000 1.006 138 S CA 0.354 58.507 58.200 -0.079 0.000 0.957 138 S CB -0.464 62.688 63.200 -0.080 0.000 0.773 138 S HN 0.579 nan 8.310 nan 0.000 0.507 139 K N -0.354 120.074 120.400 0.047 0.000 2.440 139 K HA 0.286 4.606 4.320 -0.001 0.000 0.206 139 K C 0.465 177.111 176.600 0.077 0.000 1.025 139 K CA -0.230 56.084 56.287 0.045 0.000 1.135 139 K CB -0.048 32.441 32.500 -0.017 0.000 0.856 139 K HN 0.415 nan 8.250 nan 0.000 0.502 140 Y N 1.990 122.238 120.300 -0.087 0.000 2.274 140 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 140 Y C 1.152 177.053 175.900 0.001 0.000 1.145 140 Y CA 0.735 58.803 58.100 -0.055 0.000 1.203 140 Y CB 0.286 38.718 38.460 -0.045 0.000 0.984 140 Y HN 0.150 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.160 56.100 0.099 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535