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 1yhr_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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 3.805 125.047 121.223 0.033 0.000 2.559 2 L HA 0.225 4.564 4.340 -0.002 0.000 0.282 2 L C 0.964 177.850 176.870 0.027 0.000 1.232 2 L CA 0.834 55.700 54.840 0.044 0.000 0.885 2 L CB 0.893 42.995 42.059 0.072 0.000 1.131 2 L HN 0.967 nan 8.230 nan 0.000 0.498 3 S N 2.749 118.462 115.700 0.022 0.000 2.747 3 S HA 0.502 4.971 4.470 -0.002 0.000 0.300 3 S C -2.044 172.562 174.600 0.010 0.000 1.121 3 S CA -1.447 56.761 58.200 0.013 0.000 0.995 3 S CB 1.938 65.143 63.200 0.008 0.000 1.113 3 S HN 0.334 nan 8.310 nan 0.000 0.547 4 P HA -0.051 nan 4.420 nan 0.000 0.215 4 P C 1.549 178.849 177.300 0.000 0.000 1.157 4 P CA 2.151 65.253 63.100 0.003 0.000 0.874 4 P CB -0.251 31.450 31.700 0.003 0.000 0.790 5 A N -0.378 122.442 122.820 0.000 0.000 1.898 5 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 5 A C 2.013 179.596 177.584 -0.002 0.000 1.181 5 A CA 1.951 53.987 52.037 -0.002 0.000 0.620 5 A CB -1.447 17.552 19.000 -0.002 0.000 0.819 5 A HN 0.080 nan 8.150 nan 0.000 0.442 6 D N 0.069 120.470 120.400 0.003 0.000 2.137 6 D HA -0.190 4.449 4.640 -0.002 0.000 0.189 6 D C 1.889 178.184 176.300 -0.009 0.000 0.998 6 D CA 1.738 55.742 54.000 0.007 0.000 0.839 6 D CB -0.383 40.431 40.800 0.023 0.000 0.962 6 D HN 0.473 nan 8.370 nan 0.000 0.446 7 K N -0.170 120.224 120.400 -0.010 0.000 2.059 7 K HA -0.141 4.178 4.320 -0.002 0.000 0.212 7 K C 2.210 178.782 176.600 -0.047 0.000 1.050 7 K CA 1.780 58.047 56.287 -0.033 0.000 0.927 7 K CB -0.331 32.160 32.500 -0.015 0.000 0.714 7 K HN 0.113 nan 8.250 nan 0.000 0.447 8 T N 0.656 115.196 114.554 -0.024 0.000 2.833 8 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 8 T C 1.464 176.156 174.700 -0.014 0.000 1.054 8 T CA 1.468 63.558 62.100 -0.017 0.000 1.135 8 T CB -0.306 68.558 68.868 -0.007 0.000 0.869 8 T HN 0.337 nan 8.240 nan 0.000 0.466 9 N N 0.228 118.921 118.700 -0.013 0.000 2.244 9 N HA -0.049 4.689 4.740 -0.002 0.000 0.183 9 N C 1.696 177.209 175.510 0.004 0.000 1.016 9 N CA 0.610 53.661 53.050 0.001 0.000 0.866 9 N CB -0.016 38.474 38.487 0.005 0.000 0.980 9 N HN 0.143 nan 8.380 nan 0.000 0.430 10 V N 1.247 121.133 119.914 -0.047 0.000 2.591 10 V HA -0.105 4.014 4.120 -0.002 0.000 0.249 10 V C 1.956 178.008 176.094 -0.071 0.000 1.053 10 V CA 1.301 63.534 62.300 -0.111 0.000 1.068 10 V CB -0.236 31.377 31.823 -0.349 0.000 0.689 10 V HN 0.244 nan 8.190 nan 0.000 0.462 11 K N 0.446 120.812 120.400 -0.057 0.000 2.155 11 K HA 0.020 4.339 4.320 -0.002 0.000 0.203 11 K C 2.249 178.878 176.600 0.048 0.000 1.052 11 K CA 1.301 57.581 56.287 -0.012 0.000 0.948 11 K CB -0.211 32.274 32.500 -0.026 0.000 0.728 11 K HN 0.460 nan 8.250 nan 0.000 0.448 12 A N 1.439 124.283 122.820 0.040 0.000 1.930 12 A HA 0.035 4.353 4.320 -0.002 0.000 0.215 12 A C 2.332 179.965 177.584 0.082 0.000 1.176 12 A CA 1.430 53.498 52.037 0.051 0.000 0.632 12 A CB -0.354 18.668 19.000 0.036 0.000 0.819 12 A HN 0.273 nan 8.150 nan 0.000 0.445 13 A N -1.430 121.458 122.820 0.112 0.000 1.873 13 A HA -0.149 4.170 4.320 -0.002 0.000 0.215 13 A C 2.143 179.842 177.584 0.192 0.000 1.186 13 A CA 1.210 53.342 52.037 0.158 0.000 0.616 13 A CB -0.879 18.246 19.000 0.209 0.000 0.823 13 A HN 0.789 nan 8.150 nan 0.000 0.442 14 W N 0.679 121.981 121.300 0.004 0.000 2.425 14 W HA -0.094 4.565 4.660 -0.001 0.000 0.277 14 W C 2.122 178.650 176.519 0.014 0.000 1.231 14 W CA 1.063 58.415 57.345 0.012 0.000 1.248 14 W CB -0.191 29.245 29.460 -0.039 0.000 1.117 14 W HN 0.437 nan 8.180 nan 0.000 0.568 15 G N 0.745 109.629 108.800 0.141 0.000 2.446 15 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 15 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 15 G C 1.632 176.532 174.900 0.001 0.000 1.168 15 G CA 0.755 45.889 45.100 0.057 0.000 0.771 15 G HN -0.001 nan 8.290 nan 0.000 0.551 16 K N 0.269 120.677 120.400 0.013 0.000 2.097 16 K HA 0.014 4.333 4.320 -0.002 0.000 0.206 16 K C 2.685 179.271 176.600 -0.023 0.000 1.049 16 K CA 0.587 56.881 56.287 0.011 0.000 0.933 16 K CB -0.710 31.812 32.500 0.037 0.000 0.717 16 K HN 0.253 nan 8.250 nan 0.000 0.442 17 V N 0.612 120.457 119.914 -0.114 0.000 2.324 17 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 17 V C 1.921 177.851 176.094 -0.273 0.000 1.060 17 V CA 1.802 63.953 62.300 -0.249 0.000 1.042 17 V CB -1.220 30.175 31.823 -0.714 0.000 0.650 17 V HN 0.614 nan 8.190 nan 0.000 0.450 18 G N 0.212 108.870 108.800 -0.236 0.000 2.698 18 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.346 18 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.346 18 G C 1.251 176.002 174.900 -0.249 0.000 1.287 18 G CA 1.241 46.235 45.100 -0.175 0.000 0.990 18 G HN 1.096 nan 8.290 nan 0.000 0.545 19 A N -1.325 121.318 122.820 -0.294 0.000 2.067 19 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 19 A C 1.764 179.054 177.584 -0.489 0.000 1.158 19 A CA 1.895 53.703 52.037 -0.383 0.000 0.661 19 A CB -0.484 18.256 19.000 -0.433 0.000 0.801 19 A HN 0.745 nan 8.150 nan 0.000 0.452 20 H N -0.498 118.298 119.070 -0.456 0.000 2.566 20 H HA 0.311 4.865 4.556 -0.002 0.000 0.280 20 H C 1.996 176.766 175.328 -0.930 0.000 1.042 20 H CA 0.525 56.155 56.048 -0.697 0.000 1.168 20 H CB -0.166 29.018 29.762 -0.964 0.000 1.340 20 H HN 0.564 nan 8.280 nan 0.000 0.597 21 A N 0.973 123.476 122.820 -0.528 0.000 1.898 21 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 21 A C 2.743 180.213 177.584 -0.189 0.000 1.181 21 A CA 1.301 53.093 52.037 -0.409 0.000 0.620 21 A CB -0.888 17.948 19.000 -0.274 0.000 0.819 21 A HN 0.460 nan 8.150 nan 0.000 0.442 22 G N 0.151 108.863 108.800 -0.148 0.000 2.421 22 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 22 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 22 G C 1.446 176.311 174.900 -0.059 0.000 1.171 22 G CA 1.278 46.339 45.100 -0.065 0.000 0.775 22 G HN 0.760 nan 8.290 nan 0.000 0.543 23 E N -0.587 119.545 120.200 -0.113 0.000 2.070 23 E HA -0.248 4.101 4.350 -0.002 0.000 0.197 23 E C 2.159 178.793 176.600 0.056 0.000 1.004 23 E CA 1.322 57.689 56.400 -0.055 0.000 0.805 23 E CB -0.457 29.184 29.700 -0.098 0.000 0.744 23 E HN 0.438 nan 8.360 nan 0.000 0.451 24 Y N 0.480 120.674 120.300 -0.177 0.000 2.293 24 Y HA 0.083 4.631 4.550 -0.002 0.000 0.291 24 Y C 2.578 178.418 175.900 -0.100 0.000 1.137 24 Y CA 0.992 58.968 58.100 -0.206 0.000 1.202 24 Y CB -1.112 37.178 38.460 -0.283 0.000 0.990 24 Y HN 0.271 nan 8.280 nan 0.000 0.537 25 G N -0.781 108.078 108.800 0.100 0.000 2.421 25 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.217 25 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.217 25 G C 1.868 176.774 174.900 0.010 0.000 1.143 25 G CA 0.832 45.972 45.100 0.066 0.000 0.784 25 G HN 0.429 nan 8.290 nan 0.000 0.541 26 A N 0.464 123.294 122.820 0.016 0.000 1.975 26 A HA 0.170 4.489 4.320 -0.002 0.000 0.215 26 A C 2.040 179.622 177.584 -0.003 0.000 1.170 26 A CA 1.655 53.697 52.037 0.008 0.000 0.656 26 A CB -0.260 18.753 19.000 0.021 0.000 0.821 26 A HN 0.424 nan 8.150 nan 0.000 0.449 27 E N 0.261 120.472 120.200 0.017 0.000 2.031 27 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 27 E C 2.173 178.750 176.600 -0.039 0.000 0.994 27 E CA 1.124 57.532 56.400 0.013 0.000 0.800 27 E CB -0.295 29.430 29.700 0.040 0.000 0.752 27 E HN 0.491 nan 8.360 nan 0.000 0.447 28 A N 1.132 123.925 122.820 -0.044 0.000 1.896 28 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 28 A C 2.233 179.717 177.584 -0.168 0.000 1.206 28 A CA 1.920 53.908 52.037 -0.082 0.000 0.647 28 A CB -1.029 17.945 19.000 -0.042 0.000 0.828 28 A HN 0.352 nan 8.150 nan 0.000 0.455 29 L N -1.138 119.953 121.223 -0.221 0.000 2.042 29 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 29 L C 2.646 179.164 176.870 -0.586 0.000 1.076 29 L CA 1.948 56.480 54.840 -0.513 0.000 0.749 29 L CB -0.505 41.302 42.059 -0.420 0.000 0.893 29 L HN 0.581 nan 8.230 nan 0.000 0.432 30 E N 0.208 120.288 120.200 -0.200 0.000 2.038 30 E HA -0.257 4.091 4.350 -0.002 0.000 0.195 30 E C 2.374 178.940 176.600 -0.057 0.000 1.000 30 E CA 1.338 57.722 56.400 -0.027 0.000 0.803 30 E CB 0.040 29.778 29.700 0.064 0.000 0.750 30 E HN 0.329 nan 8.360 nan 0.000 0.448 31 R N -0.067 120.383 120.500 -0.082 0.000 2.117 31 R HA -0.191 4.148 4.340 -0.002 0.000 0.243 31 R C 2.488 178.741 176.300 -0.078 0.000 1.143 31 R CA 1.843 57.893 56.100 -0.082 0.000 0.968 31 R CB -0.351 29.892 30.300 -0.096 0.000 0.863 31 R HN 0.364 nan 8.270 nan 0.000 0.444 32 M N -0.209 119.325 119.600 -0.111 0.000 2.099 32 M HA -0.125 4.354 4.480 -0.002 0.000 0.262 32 M C 1.332 177.693 176.300 0.103 0.000 1.067 32 M CA 1.672 56.986 55.300 0.024 0.000 1.124 32 M CB 0.037 32.553 32.600 -0.141 0.000 1.353 32 M HN 0.001 nan 8.290 nan 0.000 0.410 33 F N 0.650 120.633 119.950 0.056 0.000 2.186 33 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 33 F C 2.110 177.924 175.800 0.024 0.000 1.090 33 F CA 1.139 59.164 58.000 0.042 0.000 1.307 33 F CB -1.093 37.903 39.000 -0.007 0.000 1.019 33 F HN 0.151 nan 8.300 nan 0.000 0.489 34 L N -1.266 120.049 121.223 0.153 0.000 2.072 34 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 34 L C 2.218 179.045 176.870 -0.072 0.000 1.079 34 L CA 1.161 56.027 54.840 0.044 0.000 0.752 34 L CB -0.559 41.507 42.059 0.011 0.000 0.906 34 L HN 0.006 nan 8.230 nan 0.000 0.436 35 S N -0.995 114.576 115.700 -0.214 0.000 2.501 35 S HA 0.105 4.574 4.470 -0.002 0.000 0.220 35 S C -0.077 174.032 174.600 -0.818 0.000 0.997 35 S CA 0.401 58.266 58.200 -0.558 0.000 0.919 35 S CB 0.147 62.865 63.200 -0.802 0.000 0.778 35 S HN 0.185 nan 8.310 nan 0.000 0.523 36 F N 0.280 120.286 119.950 0.094 0.000 2.971 36 F HA 0.366 4.892 4.527 -0.001 0.000 0.373 36 F C -2.575 173.309 175.800 0.141 0.000 1.288 36 F CA -2.285 55.779 58.000 0.106 0.000 1.204 36 F CB 1.011 40.074 39.000 0.105 0.000 1.852 36 F HN -0.123 nan 8.300 nan 0.000 0.624 37 P HA -0.146 nan 4.420 nan 0.000 0.220 37 P C 1.841 179.271 177.300 0.218 0.000 1.148 37 P CA 1.751 64.976 63.100 0.209 0.000 0.803 37 P CB -0.073 31.702 31.700 0.124 0.000 0.782 38 T N -2.414 112.271 114.554 0.219 0.000 2.685 38 T HA -0.279 4.070 4.350 -0.002 0.000 0.268 38 T C 1.843 176.695 174.700 0.253 0.000 1.034 38 T CA 2.483 64.694 62.100 0.185 0.000 1.149 38 T CB -2.122 66.849 68.868 0.172 0.000 0.860 38 T HN 0.281 nan 8.240 nan 0.000 0.449 39 T N 0.849 115.610 114.554 0.346 0.000 2.778 39 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 39 T C 1.855 176.877 174.700 0.536 0.000 1.050 39 T CA 1.494 63.882 62.100 0.480 0.000 1.137 39 T CB -0.696 68.431 68.868 0.432 0.000 0.860 39 T HN 0.520 nan 8.240 nan 0.000 0.468 40 K N 1.083 121.687 120.400 0.340 0.000 2.173 40 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 40 K C 2.660 179.341 176.600 0.134 0.000 1.046 40 K CA 1.887 58.239 56.287 0.107 0.000 0.929 40 K CB -0.838 31.642 32.500 -0.034 0.000 0.720 40 K HN 0.788 nan 8.250 nan 0.000 0.453 41 T N -1.674 112.931 114.554 0.085 0.000 2.946 41 T HA -0.187 4.162 4.350 -0.002 0.000 0.271 41 T C 1.496 176.089 174.700 -0.179 0.000 1.104 41 T CA 1.103 63.146 62.100 -0.096 0.000 1.114 41 T CB -0.343 68.377 68.868 -0.247 0.000 0.867 41 T HN 0.224 nan 8.240 nan 0.000 0.513 42 Y N -0.169 120.139 120.300 0.014 0.000 2.482 42 Y HA 0.429 4.978 4.550 -0.002 0.000 0.270 42 Y C 0.473 176.071 175.900 -0.503 0.000 1.152 42 Y CA -0.829 57.142 58.100 -0.215 0.000 1.292 42 Y CB 0.268 38.567 38.460 -0.267 0.000 1.070 42 Y HN 0.241 nan 8.280 nan 0.000 0.528 43 F N 0.174 120.089 119.950 -0.059 0.000 2.679 43 F HA 0.344 4.869 4.527 -0.002 0.000 0.354 43 F C -1.803 173.931 175.800 -0.109 0.000 1.423 43 F CA -2.197 55.603 58.000 -0.333 0.000 1.141 43 F CB 0.562 39.131 39.000 -0.719 0.000 1.168 43 F HN -0.123 nan 8.300 nan 0.000 0.530 44 P HA -0.203 nan 4.420 nan 0.000 0.222 44 P C 1.190 178.650 177.300 0.266 0.000 1.147 44 P CA 1.681 64.886 63.100 0.175 0.000 0.790 44 P CB -0.103 31.660 31.700 0.104 0.000 0.780 45 H N -2.631 116.518 119.070 0.132 0.000 2.497 45 H HA 0.132 4.686 4.556 -0.002 0.000 0.282 45 H C 0.911 176.441 175.328 0.337 0.000 1.003 45 H CA -0.598 55.571 56.048 0.202 0.000 1.307 45 H CB -1.423 28.466 29.762 0.211 0.000 1.437 45 H HN -0.006 nan 8.280 nan 0.000 0.544 46 F N 2.419 122.260 119.950 -0.183 0.000 2.480 46 F HA 0.148 4.674 4.527 -0.002 0.000 0.319 46 F C 0.899 176.653 175.800 -0.077 0.000 1.230 46 F CA -0.743 57.171 58.000 -0.143 0.000 1.285 46 F CB 0.243 39.136 39.000 -0.179 0.000 1.208 46 F HN 0.072 nan 8.300 nan 0.000 0.579 47 D N 1.205 121.646 120.400 0.067 0.000 2.274 47 D HA 0.306 4.945 4.640 -0.002 0.000 0.239 47 D C -0.141 176.178 176.300 0.032 0.000 1.104 47 D CA -0.122 53.893 54.000 0.026 0.000 0.840 47 D CB 0.510 41.304 40.800 -0.011 0.000 1.100 47 D HN 0.411 nan 8.370 nan 0.000 0.477 48 L N 2.335 123.559 121.223 0.003 0.000 2.857 48 L HA 0.207 4.546 4.340 -0.002 0.000 0.249 48 L C 0.665 177.559 176.870 0.041 0.000 1.172 48 L CA -0.424 54.408 54.840 -0.013 0.000 0.980 48 L CB 0.005 41.953 42.059 -0.185 0.000 1.299 48 L HN 0.231 nan 8.230 nan 0.000 0.535 49 S N -1.306 114.418 115.700 0.039 0.000 2.568 49 S HA 0.011 4.480 4.470 -0.002 0.000 0.282 49 S C 0.119 174.773 174.600 0.090 0.000 1.338 49 S CA -0.449 57.789 58.200 0.064 0.000 1.045 49 S CB 0.220 63.447 63.200 0.045 0.000 0.873 49 S HN 0.336 nan 8.310 nan 0.000 0.516 50 H N 1.121 120.212 119.070 0.036 0.000 3.125 50 H HA 0.332 4.887 4.556 -0.002 0.000 0.310 50 H C 1.502 176.849 175.328 0.032 0.000 0.980 50 H CA 1.531 57.602 56.048 0.038 0.000 1.422 50 H CB -0.512 29.266 29.762 0.027 0.000 1.432 50 H HN 1.072 nan 8.280 nan 0.000 0.577 51 G N 3.082 111.558 108.800 -0.541 0.000 2.176 51 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.253 51 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.253 51 G C 0.485 175.290 174.900 -0.158 0.000 0.979 51 G CA 0.351 45.201 45.100 -0.416 0.000 0.641 51 G HN 0.935 nan 8.290 nan 0.000 0.530 52 S N 0.227 115.876 115.700 -0.085 0.000 2.558 52 S HA 0.484 4.953 4.470 -0.002 0.000 0.293 52 S C 1.783 176.358 174.600 -0.042 0.000 1.292 52 S CA 0.816 58.991 58.200 -0.040 0.000 1.063 52 S CB 0.954 64.152 63.200 -0.004 0.000 0.831 52 S HN 1.673 nan 8.310 nan 0.000 0.499 53 A N 3.913 126.703 122.820 -0.050 0.000 2.167 53 A HA 0.044 4.363 4.320 -0.002 0.000 0.214 53 A C 2.057 179.597 177.584 -0.074 0.000 1.151 53 A CA 0.856 52.863 52.037 -0.051 0.000 0.735 53 A CB -0.391 18.580 19.000 -0.048 0.000 0.802 53 A HN 0.935 nan 8.150 nan 0.000 0.467 54 Q N -0.541 119.189 119.800 -0.116 0.000 2.187 54 Q HA -0.054 4.285 4.340 -0.002 0.000 0.199 54 Q C 1.869 177.768 176.000 -0.167 0.000 0.957 54 Q CA 1.302 56.946 55.803 -0.264 0.000 0.857 54 Q CB -0.011 28.478 28.738 -0.415 0.000 0.929 54 Q HN 0.492 nan 8.270 nan 0.000 0.453 55 V N 0.989 120.913 119.914 0.018 0.000 2.255 55 V HA -0.236 3.883 4.120 -0.002 0.000 0.243 55 V C 2.202 178.375 176.094 0.132 0.000 1.038 55 V CA 1.440 63.850 62.300 0.183 0.000 1.008 55 V CB -0.516 31.419 31.823 0.187 0.000 0.645 55 V HN 0.235 nan 8.190 nan 0.000 0.449 56 K N 0.487 120.917 120.400 0.051 0.000 2.107 56 K HA -0.239 4.080 4.320 -0.002 0.000 0.211 56 K C 2.129 178.754 176.600 0.042 0.000 1.049 56 K CA 1.963 58.267 56.287 0.027 0.000 0.927 56 K CB -0.987 31.509 32.500 -0.006 0.000 0.714 56 K HN 0.591 nan 8.250 nan 0.000 0.452 57 G N -0.404 108.424 108.800 0.046 0.000 2.394 57 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.215 57 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.215 57 G C 1.467 176.456 174.900 0.149 0.000 1.165 57 G CA 0.887 46.024 45.100 0.062 0.000 0.784 57 G HN 0.366 nan 8.290 nan 0.000 0.535 58 H N 1.116 120.243 119.070 0.095 0.000 2.387 58 H HA -0.001 4.554 4.556 -0.002 0.000 0.299 58 H C 2.663 178.096 175.328 0.174 0.000 1.090 58 H CA 1.585 57.765 56.048 0.219 0.000 1.332 58 H CB -0.656 29.395 29.762 0.482 0.000 1.386 58 H HN 0.221 nan 8.280 nan 0.000 0.516 59 G N 0.499 109.354 108.800 0.092 0.000 2.476 59 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.218 59 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.218 59 G C 1.803 176.701 174.900 -0.003 0.000 1.164 59 G CA 0.978 46.078 45.100 -0.000 0.000 0.768 59 G HN 0.421 nan 8.290 nan 0.000 0.560 60 K N 0.305 120.722 120.400 0.029 0.000 2.057 60 K HA -0.030 4.289 4.320 -0.002 0.000 0.206 60 K C 2.564 179.193 176.600 0.048 0.000 1.050 60 K CA 1.114 57.421 56.287 0.033 0.000 0.935 60 K CB -0.112 32.405 32.500 0.028 0.000 0.715 60 K HN 0.215 nan 8.250 nan 0.000 0.439 61 K N 0.101 120.535 120.400 0.058 0.000 2.209 61 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 61 K C 1.892 178.522 176.600 0.050 0.000 1.048 61 K CA 1.039 57.374 56.287 0.079 0.000 0.940 61 K CB 0.068 32.660 32.500 0.154 0.000 0.729 61 K HN -0.023 nan 8.250 nan 0.000 0.451 62 V N 1.079 120.981 119.914 -0.020 0.000 2.323 62 V HA -0.197 3.922 4.120 -0.002 0.000 0.244 62 V C 2.308 178.460 176.094 0.096 0.000 1.041 62 V CA 1.904 64.204 62.300 -0.001 0.000 1.025 62 V CB -0.529 31.249 31.823 -0.074 0.000 0.656 62 V HN 0.342 nan 8.190 nan 0.000 0.451 63 A N -0.032 122.869 122.820 0.135 0.000 1.908 63 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 63 A C 1.982 179.725 177.584 0.264 0.000 1.181 63 A CA 2.267 54.468 52.037 0.274 0.000 0.627 63 A CB -0.636 18.473 19.000 0.181 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.445 64 D N -0.173 120.320 120.400 0.156 0.000 2.097 64 D HA 0.000 4.639 4.640 -0.002 0.000 0.197 64 D C 2.264 178.632 176.300 0.114 0.000 0.984 64 D CA 1.480 55.562 54.000 0.137 0.000 0.826 64 D CB -0.534 40.322 40.800 0.094 0.000 0.973 64 D HN 0.403 nan 8.370 nan 0.000 0.460 65 A N 0.539 123.414 122.820 0.092 0.000 2.024 65 A HA -0.146 4.172 4.320 -0.002 0.000 0.220 65 A C 2.329 179.933 177.584 0.033 0.000 1.164 65 A CA 0.977 53.052 52.037 0.063 0.000 0.643 65 A CB -0.687 18.346 19.000 0.056 0.000 0.806 65 A HN 0.228 nan 8.150 nan 0.000 0.451 66 L N -1.274 119.971 121.223 0.036 0.000 2.131 66 L HA -0.086 4.253 4.340 -0.002 0.000 0.206 66 L C 2.658 179.410 176.870 -0.197 0.000 1.087 66 L CA 1.509 56.291 54.840 -0.098 0.000 0.767 66 L CB -0.464 41.484 42.059 -0.185 0.000 0.917 66 L HN 0.324 nan 8.230 nan 0.000 0.441 67 T N -0.888 113.662 114.554 -0.007 0.000 2.867 67 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 67 T C 1.610 176.297 174.700 -0.022 0.000 1.057 67 T CA 1.417 63.541 62.100 0.040 0.000 1.136 67 T CB -0.225 68.797 68.868 0.256 0.000 0.874 67 T HN 0.266 nan 8.240 nan 0.000 0.466 68 N N 1.675 120.379 118.700 0.007 0.000 2.062 68 N HA -0.021 4.718 4.740 -0.002 0.000 0.191 68 N C 2.024 177.528 175.510 -0.009 0.000 1.042 68 N CA 1.591 54.638 53.050 -0.006 0.000 0.845 68 N CB -0.561 37.959 38.487 0.055 0.000 1.024 68 N HN 0.293 nan 8.380 nan 0.000 0.424 69 A N 0.133 122.978 122.820 0.042 0.000 1.948 69 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 69 A C 2.438 180.081 177.584 0.099 0.000 1.177 69 A CA 1.764 53.864 52.037 0.104 0.000 0.636 69 A CB -1.025 18.035 19.000 0.099 0.000 0.815 69 A HN 0.216 nan 8.150 nan 0.000 0.449 70 V N -0.313 119.579 119.914 -0.037 0.000 2.287 70 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 70 V C 2.938 178.955 176.094 -0.129 0.000 1.053 70 V CA 1.966 64.146 62.300 -0.200 0.000 1.027 70 V CB -1.119 30.512 31.823 -0.320 0.000 0.646 70 V HN 0.619 nan 8.190 nan 0.000 0.447 71 A N -1.877 120.850 122.820 -0.154 0.000 2.216 71 A HA -0.128 4.191 4.320 -0.002 0.000 0.214 71 A C 1.263 178.629 177.584 -0.364 0.000 1.160 71 A CA 1.098 52.980 52.037 -0.258 0.000 0.725 71 A CB -0.425 18.370 19.000 -0.342 0.000 0.784 71 A HN 0.710 nan 8.150 nan 0.000 0.472 72 H N -1.719 117.360 119.070 0.014 0.000 2.779 72 H HA 0.165 4.720 4.556 -0.002 0.000 0.230 72 H C 1.158 176.504 175.328 0.031 0.000 1.365 72 H CA -0.206 55.854 56.048 0.019 0.000 1.086 72 H CB 0.065 29.838 29.762 0.020 0.000 2.038 72 H HN 0.119 nan 8.280 nan 0.000 0.558 73 V N 0.495 120.476 119.914 0.112 0.000 2.439 73 V HA -0.233 3.886 4.120 -0.002 0.000 0.253 73 V C 1.448 177.599 176.094 0.095 0.000 1.074 73 V CA 2.255 64.618 62.300 0.104 0.000 1.076 73 V CB 0.166 32.008 31.823 0.031 0.000 0.664 73 V HN 0.463 nan 8.190 nan 0.000 0.461 74 D N -0.997 119.453 120.400 0.084 0.000 2.348 74 D HA -0.010 4.629 4.640 -0.002 0.000 0.211 74 D C 0.637 176.962 176.300 0.043 0.000 0.998 74 D CA 0.885 54.919 54.000 0.057 0.000 0.873 74 D CB 0.286 41.114 40.800 0.047 0.000 0.925 74 D HN 0.549 nan 8.370 nan 0.000 0.524 75 D N -0.222 120.210 120.400 0.053 0.000 2.908 75 D HA 0.144 4.782 4.640 -0.002 0.000 0.361 75 D C 1.446 177.756 176.300 0.018 0.000 1.416 75 D CA -0.113 53.894 54.000 0.010 0.000 0.796 75 D CB 0.089 40.865 40.800 -0.040 0.000 1.185 75 D HN -0.172 nan 8.370 nan 0.000 0.451 76 M N 0.109 119.735 119.600 0.043 0.000 2.108 76 M HA -0.053 4.426 4.480 -0.002 0.000 0.261 76 M C -0.801 175.498 176.300 -0.001 0.000 1.066 76 M CA 1.761 57.084 55.300 0.038 0.000 1.107 76 M CB -1.021 31.600 32.600 0.035 0.000 1.356 76 M HN 0.111 nan 8.290 nan 0.000 0.406 77 P HA -0.125 nan 4.420 nan 0.000 0.218 77 P C 0.697 177.982 177.300 -0.024 0.000 1.148 77 P CA 1.252 64.335 63.100 -0.028 0.000 0.822 77 P CB -0.189 31.494 31.700 -0.027 0.000 0.784 78 N N -1.190 117.493 118.700 -0.028 0.000 2.402 78 N HA 0.048 4.787 4.740 -0.002 0.000 0.174 78 N C 1.660 177.147 175.510 -0.039 0.000 1.027 78 N CA 0.916 53.944 53.050 -0.036 0.000 0.891 78 N CB -0.452 38.005 38.487 -0.049 0.000 1.016 78 N HN 0.038 nan 8.380 nan 0.000 0.439 79 A N 1.639 124.436 122.820 -0.039 0.000 1.877 79 A HA -0.000 4.318 4.320 -0.002 0.000 0.216 79 A C 2.062 179.664 177.584 0.030 0.000 1.186 79 A CA 0.901 52.937 52.037 -0.003 0.000 0.620 79 A CB -0.683 18.367 19.000 0.084 0.000 0.822 79 A HN 0.178 nan 8.150 nan 0.000 0.443 80 L N 0.030 121.263 121.223 0.018 0.000 2.599 80 L HA -0.032 4.307 4.340 -0.002 0.000 0.230 80 L C 2.477 179.353 176.870 0.009 0.000 1.141 80 L CA 0.568 55.414 54.840 0.010 0.000 0.877 80 L CB -0.388 41.657 42.059 -0.022 0.000 1.009 80 L HN 0.524 nan 8.230 nan 0.000 0.447 81 S N 1.090 116.793 115.700 0.006 0.000 2.407 81 S HA -0.383 4.086 4.470 -0.002 0.000 0.244 81 S C 2.201 176.819 174.600 0.030 0.000 1.077 81 S CA 2.112 60.318 58.200 0.010 0.000 1.159 81 S CB -0.059 63.146 63.200 0.008 0.000 1.045 81 S HN 0.557 nan 8.310 nan 0.000 0.438 82 A N 1.169 124.015 122.820 0.042 0.000 1.865 82 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 82 A C 2.298 179.937 177.584 0.093 0.000 1.191 82 A CA 1.766 53.841 52.037 0.062 0.000 0.623 82 A CB -0.946 18.092 19.000 0.064 0.000 0.826 82 A HN 0.609 nan 8.150 nan 0.000 0.444 83 L N -0.530 120.753 121.223 0.100 0.000 2.265 83 L HA -0.123 4.216 4.340 -0.002 0.000 0.215 83 L C 2.776 179.749 176.870 0.172 0.000 1.117 83 L CA 1.248 56.187 54.840 0.165 0.000 0.782 83 L CB -0.270 41.842 42.059 0.088 0.000 0.914 83 L HN 0.508 nan 8.230 nan 0.000 0.441 84 S N -0.735 115.007 115.700 0.070 0.000 2.414 84 S HA -0.141 4.328 4.470 -0.002 0.000 0.227 84 S C 1.574 176.192 174.600 0.031 0.000 1.022 84 S CA 0.738 58.955 58.200 0.028 0.000 0.958 84 S CB -0.021 63.163 63.200 -0.026 0.000 0.797 84 S HN 0.392 nan 8.310 nan 0.000 0.493 85 D N 1.496 121.929 120.400 0.056 0.000 2.084 85 D HA -0.081 4.558 4.640 -0.002 0.000 0.194 85 D C 2.064 178.413 176.300 0.081 0.000 0.990 85 D CA 0.744 54.788 54.000 0.073 0.000 0.826 85 D CB -0.402 40.456 40.800 0.097 0.000 0.971 85 D HN 0.268 nan 8.370 nan 0.000 0.453 86 L N 1.063 122.356 121.223 0.116 0.000 1.963 86 L HA -0.248 4.091 4.340 -0.002 0.000 0.220 86 L C 2.404 179.292 176.870 0.030 0.000 1.076 86 L CA 2.045 56.934 54.840 0.083 0.000 0.772 86 L CB -1.150 40.987 42.059 0.130 0.000 0.892 86 L HN 0.160 nan 8.230 nan 0.000 0.435 87 H N -0.824 118.280 119.070 0.057 0.000 2.387 87 H HA -0.049 4.506 4.556 -0.002 0.000 0.299 87 H C 1.903 177.236 175.328 0.008 0.000 1.090 87 H CA 1.605 57.716 56.048 0.104 0.000 1.332 87 H CB -0.065 29.848 29.762 0.252 0.000 1.386 87 H HN 0.480 nan 8.280 nan 0.000 0.516 88 A N -1.541 121.233 122.820 -0.076 0.000 2.220 88 A HA 0.086 4.405 4.320 -0.002 0.000 0.211 88 A C 1.348 178.526 177.584 -0.676 0.000 1.176 88 A CA 0.488 52.139 52.037 -0.643 0.000 0.834 88 A CB 0.086 18.690 19.000 -0.660 0.000 0.868 88 A HN 0.471 nan 8.150 nan 0.000 0.488 89 H N -1.702 117.236 119.070 -0.219 0.000 2.326 89 H HA 0.186 4.741 4.556 -0.002 0.000 0.272 89 H C 1.968 177.236 175.328 -0.099 0.000 0.949 89 H CA 0.746 56.697 56.048 -0.163 0.000 1.175 89 H CB 0.418 30.115 29.762 -0.109 0.000 1.462 89 H HN 0.326 nan 8.280 nan 0.000 0.514 90 K N 0.933 121.370 120.400 0.061 0.000 2.116 90 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 90 K C 1.494 178.094 176.600 -0.001 0.000 1.052 90 K CA 0.955 57.252 56.287 0.017 0.000 0.952 90 K CB 0.265 32.766 32.500 0.001 0.000 0.729 90 K HN 0.204 nan 8.250 nan 0.000 0.446 91 L N 0.043 121.256 121.223 -0.017 0.000 2.200 91 L HA 0.161 4.500 4.340 -0.002 0.000 0.200 91 L C 0.166 177.089 176.870 0.087 0.000 1.072 91 L CA -0.006 54.834 54.840 -0.001 0.000 0.787 91 L CB -0.051 41.955 42.059 -0.088 0.000 0.957 91 L HN 0.122 nan 8.230 nan 0.000 0.459 92 R N 0.312 120.849 120.500 0.062 0.000 2.717 92 R HA -0.106 4.233 4.340 -0.002 0.000 0.298 92 R C -1.245 175.333 176.300 0.463 0.000 0.971 92 R CA -0.174 56.035 56.100 0.183 0.000 0.773 92 R CB -1.539 28.851 30.300 0.151 0.000 2.073 92 R HN 0.020 nan 8.270 nan 0.000 0.494 93 V N 2.235 122.490 119.914 0.568 0.000 2.347 93 V HA 0.105 4.224 4.120 -0.002 0.000 0.280 93 V C 0.589 176.858 176.094 0.292 0.000 1.021 93 V CA -0.561 61.899 62.300 0.266 0.000 0.847 93 V CB 1.689 33.554 31.823 0.070 0.000 0.990 93 V HN 0.471 nan 8.190 nan 0.000 0.444 94 D N 6.659 127.181 120.400 0.202 0.000 2.525 94 D HA 0.060 4.699 4.640 -0.002 0.000 0.235 94 D C -1.496 174.847 176.300 0.072 0.000 1.137 94 D CA -0.717 53.303 54.000 0.033 0.000 0.868 94 D CB 1.383 42.237 40.800 0.090 0.000 1.180 94 D HN 0.289 nan 8.370 nan 0.000 0.465 95 P HA -0.155 nan 4.420 nan 0.000 0.223 95 P C 1.296 178.653 177.300 0.096 0.000 1.144 95 P CA 0.741 63.845 63.100 0.007 0.000 0.783 95 P CB -0.041 31.538 31.700 -0.201 0.000 0.771 96 V N -2.806 117.130 119.914 0.037 0.000 2.515 96 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 96 V C 1.696 177.797 176.094 0.013 0.000 1.058 96 V CA 1.952 64.257 62.300 0.008 0.000 1.064 96 V CB -1.990 29.822 31.823 -0.019 0.000 0.675 96 V HN 0.031 nan 8.190 nan 0.000 0.461 97 N N 0.592 119.314 118.700 0.036 0.000 2.205 97 N HA -0.099 4.640 4.740 -0.002 0.000 0.186 97 N C 1.510 176.946 175.510 -0.123 0.000 1.015 97 N CA 1.876 54.885 53.050 -0.069 0.000 0.862 97 N CB -0.427 37.971 38.487 -0.149 0.000 0.986 97 N HN 0.547 nan 8.380 nan 0.000 0.429 98 F N 1.302 121.199 119.950 -0.088 0.000 2.259 98 F HA 0.011 4.537 4.527 -0.001 0.000 0.298 98 F C 2.060 177.818 175.800 -0.069 0.000 1.088 98 F CA 0.821 58.776 58.000 -0.074 0.000 1.358 98 F CB -0.152 38.799 39.000 -0.082 0.000 1.040 98 F HN -0.078 nan 8.300 nan 0.000 0.505 99 K N 0.369 120.827 120.400 0.096 0.000 2.063 99 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 99 K C 2.041 178.638 176.600 -0.006 0.000 1.048 99 K CA 1.393 57.696 56.287 0.027 0.000 0.928 99 K CB -0.542 31.944 32.500 -0.023 0.000 0.713 99 K HN 0.298 nan 8.250 nan 0.000 0.442 100 L N 0.579 121.733 121.223 -0.115 0.000 1.994 100 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 100 L C 2.535 179.390 176.870 -0.024 0.000 1.071 100 L CA 0.725 55.425 54.840 -0.233 0.000 0.745 100 L CB -0.576 41.183 42.059 -0.499 0.000 0.892 100 L HN 0.169 nan 8.230 nan 0.000 0.431 101 L N -0.455 120.738 121.223 -0.049 0.000 2.017 101 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 101 L C 2.651 179.536 176.870 0.025 0.000 1.073 101 L CA 1.718 56.536 54.840 -0.036 0.000 0.745 101 L CB -0.624 41.367 42.059 -0.114 0.000 0.894 101 L HN 0.060 nan 8.230 nan 0.000 0.432 102 S N -1.097 114.635 115.700 0.054 0.000 2.372 102 S HA -0.339 4.129 4.470 -0.002 0.000 0.227 102 S C 2.016 176.702 174.600 0.143 0.000 1.044 102 S CA 1.713 59.970 58.200 0.095 0.000 1.050 102 S CB -0.630 62.631 63.200 0.101 0.000 0.901 102 S HN 0.802 nan 8.310 nan 0.000 0.447 103 H N 0.211 119.318 119.070 0.063 0.000 2.387 103 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 103 H C 2.037 177.418 175.328 0.088 0.000 1.090 103 H CA 1.637 57.743 56.048 0.095 0.000 1.332 103 H CB -0.780 29.047 29.762 0.109 0.000 1.386 103 H HN 0.408 nan 8.280 nan 0.000 0.516 104 C N -0.066 119.181 119.300 -0.089 0.000 2.481 104 C HA 0.084 4.543 4.460 -0.002 0.000 0.275 104 C C 2.904 177.825 174.990 -0.114 0.000 1.419 104 C CA 0.261 59.178 59.018 -0.167 0.000 1.773 104 C CB -1.092 26.618 27.740 -0.050 0.000 1.862 104 C HN 0.523 nan 8.230 nan 0.000 0.530 105 L N -0.011 121.196 121.223 -0.026 0.000 2.072 105 L HA -0.086 4.253 4.340 -0.002 0.000 0.205 105 L C 2.561 179.418 176.870 -0.020 0.000 1.079 105 L CA 1.270 56.125 54.840 0.026 0.000 0.752 105 L CB -0.424 41.715 42.059 0.133 0.000 0.906 105 L HN 0.332 nan 8.230 nan 0.000 0.436 106 L N -1.056 120.162 121.223 -0.008 0.000 2.012 106 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 106 L C 2.541 179.197 176.870 -0.355 0.000 1.073 106 L CA 1.129 55.923 54.840 -0.077 0.000 0.748 106 L CB -0.608 41.516 42.059 0.108 0.000 0.891 106 L HN 0.093 nan 8.230 nan 0.000 0.431 107 V N -0.589 119.136 119.914 -0.315 0.000 2.332 107 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 107 V C 2.560 178.452 176.094 -0.336 0.000 1.055 107 V CA 2.331 64.422 62.300 -0.348 0.000 1.038 107 V CB -0.657 30.968 31.823 -0.330 0.000 0.651 107 V HN 0.477 nan 8.190 nan 0.000 0.450 108 T N 0.051 114.446 114.554 -0.264 0.000 2.821 108 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 108 T C 1.819 176.326 174.700 -0.321 0.000 1.046 108 T CA 1.401 63.364 62.100 -0.228 0.000 1.139 108 T CB -0.205 68.562 68.868 -0.170 0.000 0.871 108 T HN 0.304 nan 8.240 nan 0.000 0.454 109 L N 0.520 121.528 121.223 -0.358 0.000 2.109 109 L HA 0.058 4.397 4.340 -0.002 0.000 0.207 109 L C 3.002 179.569 176.870 -0.506 0.000 1.086 109 L CA 0.895 55.505 54.840 -0.384 0.000 0.760 109 L CB -0.586 41.367 42.059 -0.176 0.000 0.910 109 L HN 0.202 nan 8.230 nan 0.000 0.437 110 A N 0.257 122.568 122.820 -0.848 0.000 1.940 110 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 110 A C 2.439 179.763 177.584 -0.434 0.000 1.176 110 A CA 1.840 53.309 52.037 -0.946 0.000 0.631 110 A CB -0.606 17.711 19.000 -1.138 0.000 0.814 110 A HN 0.406 nan 8.150 nan 0.000 0.446 111 A N -2.305 120.289 122.820 -0.377 0.000 2.067 111 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 111 A C 1.850 179.181 177.584 -0.420 0.000 1.156 111 A CA 1.172 53.003 52.037 -0.343 0.000 0.683 111 A CB -0.531 18.266 19.000 -0.339 0.000 0.808 111 A HN 0.678 nan 8.150 nan 0.000 0.455 112 H N -2.411 116.441 119.070 -0.363 0.000 2.740 112 H HA 0.283 4.838 4.556 -0.002 0.000 0.265 112 H C -0.663 174.542 175.328 -0.205 0.000 0.978 112 H CA 0.248 56.096 56.048 -0.334 0.000 1.198 112 H CB 0.808 30.176 29.762 -0.656 0.000 1.467 112 H HN 0.259 nan 8.280 nan 0.000 0.511 113 L N 1.872 123.044 121.223 -0.085 0.000 2.732 113 L HA 0.257 4.596 4.340 -0.002 0.000 0.246 113 L C -1.750 175.141 176.870 0.034 0.000 1.407 113 L CA -1.479 53.358 54.840 -0.006 0.000 0.861 113 L CB 1.550 43.630 42.059 0.035 0.000 1.161 113 L HN -0.112 nan 8.230 nan 0.000 0.510 114 P HA -0.249 nan 4.420 nan 0.000 0.214 114 P C 1.602 178.938 177.300 0.061 0.000 1.169 114 P CA 2.015 65.131 63.100 0.028 0.000 0.908 114 P CB 0.371 32.069 31.700 -0.003 0.000 0.791 115 A N -0.059 122.788 122.820 0.045 0.000 1.933 115 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 115 A C 2.076 179.697 177.584 0.061 0.000 1.175 115 A CA 1.549 53.612 52.037 0.044 0.000 0.628 115 A CB -0.900 18.119 19.000 0.031 0.000 0.814 115 A HN 0.182 nan 8.150 nan 0.000 0.444 116 E N -1.133 119.118 120.200 0.084 0.000 2.158 116 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 116 E C 0.330 177.016 176.600 0.144 0.000 0.982 116 E CA 0.264 56.726 56.400 0.103 0.000 0.823 116 E CB -0.348 29.422 29.700 0.117 0.000 0.766 116 E HN 0.564 nan 8.360 nan 0.000 0.468 117 F N 3.988 123.944 119.950 0.010 0.000 2.705 117 F HA 0.038 4.564 4.527 -0.001 0.000 0.355 117 F C 0.509 176.330 175.800 0.034 0.000 1.172 117 F CA -0.393 57.614 58.000 0.012 0.000 1.332 117 F CB -0.571 38.408 39.000 -0.035 0.000 1.621 117 F HN -0.236 nan 8.300 nan 0.000 0.605 118 T N 0.311 114.794 114.554 -0.119 0.000 2.860 118 T HA 0.195 4.544 4.350 -0.002 0.000 0.299 118 T C -1.442 173.135 174.700 -0.206 0.000 1.045 118 T CA -1.552 60.480 62.100 -0.115 0.000 1.071 118 T CB 1.251 70.087 68.868 -0.053 0.000 0.985 118 T HN 0.071 nan 8.240 nan 0.000 0.537 119 P HA -0.189 nan 4.420 nan 0.000 0.217 119 P C 1.726 178.957 177.300 -0.115 0.000 1.162 119 P CA 2.061 65.105 63.100 -0.094 0.000 0.901 119 P CB -0.411 31.259 31.700 -0.049 0.000 0.793 120 A N -1.009 121.761 122.820 -0.084 0.000 1.933 120 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 120 A C 2.332 179.877 177.584 -0.065 0.000 1.175 120 A CA 1.927 53.925 52.037 -0.066 0.000 0.628 120 A CB -1.617 17.358 19.000 -0.041 0.000 0.814 120 A HN 0.085 nan 8.150 nan 0.000 0.444 121 V N -0.730 119.132 119.914 -0.087 0.000 2.453 121 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 121 V C 2.357 178.402 176.094 -0.081 0.000 1.048 121 V CA 1.965 64.228 62.300 -0.062 0.000 1.049 121 V CB -1.088 30.711 31.823 -0.041 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.480 119.278 119.070 -0.452 0.000 2.387 122 H HA -0.183 4.373 4.556 -0.001 0.000 0.299 122 H C 2.212 177.464 175.328 -0.125 0.000 1.099 122 H CA 1.394 57.127 56.048 -0.525 0.000 1.315 122 H CB 0.190 29.470 29.762 -0.802 0.000 1.380 122 H HN 0.429 nan 8.280 nan 0.000 0.513 123 A N -0.034 122.737 122.820 -0.082 0.000 1.929 123 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 123 A C 2.579 180.171 177.584 0.013 0.000 1.176 123 A CA 1.327 53.314 52.037 -0.084 0.000 0.628 123 A CB -0.523 18.416 19.000 -0.101 0.000 0.816 123 A HN 0.452 nan 8.150 nan 0.000 0.444 124 S N -0.031 115.686 115.700 0.028 0.000 2.356 124 S HA -0.093 4.376 4.470 -0.002 0.000 0.223 124 S C 1.835 176.518 174.600 0.139 0.000 1.032 124 S CA 1.426 59.663 58.200 0.063 0.000 1.005 124 S CB -0.455 62.767 63.200 0.036 0.000 0.867 124 S HN 0.489 nan 8.310 nan 0.000 0.449 125 L N 1.117 122.450 121.223 0.184 0.000 2.079 125 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 125 L C 2.312 179.362 176.870 0.300 0.000 1.081 125 L CA 1.526 56.539 54.840 0.289 0.000 0.752 125 L CB -0.466 41.811 42.059 0.365 0.000 0.896 125 L HN 0.304 nan 8.230 nan 0.000 0.433 126 D N -0.326 120.227 120.400 0.255 0.000 2.117 126 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 126 D C 2.158 178.536 176.300 0.130 0.000 0.982 126 D CA 1.204 55.323 54.000 0.198 0.000 0.828 126 D CB 0.214 41.113 40.800 0.165 0.000 0.967 126 D HN 0.142 nan 8.370 nan 0.000 0.464 127 K N -0.566 119.906 120.400 0.120 0.000 2.001 127 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 127 K C 2.052 178.723 176.600 0.118 0.000 1.048 127 K CA 0.978 57.319 56.287 0.089 0.000 0.932 127 K CB -0.442 32.103 32.500 0.075 0.000 0.715 127 K HN 0.164 nan 8.250 nan 0.000 0.437 128 F N 2.318 122.274 119.950 0.010 0.000 2.063 128 F HA -0.245 4.280 4.527 -0.003 0.000 0.298 128 F C 1.821 177.609 175.800 -0.019 0.000 1.109 128 F CA 1.531 59.522 58.000 -0.015 0.000 1.212 128 F CB -0.465 38.520 39.000 -0.026 0.000 0.973 128 F HN -0.089 nan 8.300 nan 0.000 0.480 129 L N -0.260 120.909 121.223 -0.089 0.000 2.131 129 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 129 L C 2.728 179.499 176.870 -0.164 0.000 1.092 129 L CA 1.088 55.803 54.840 -0.207 0.000 0.759 129 L CB -1.064 40.999 42.059 0.007 0.000 0.903 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 A N -1.155 121.617 122.820 -0.080 0.000 1.930 130 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 130 A C 2.514 180.024 177.584 -0.124 0.000 1.175 130 A CA 1.787 53.782 52.037 -0.070 0.000 0.627 130 A CB -0.453 18.529 19.000 -0.031 0.000 0.815 130 A HN 0.318 nan 8.150 nan 0.000 0.443 131 S N -0.470 115.140 115.700 -0.149 0.000 2.348 131 S HA -0.135 4.334 4.470 -0.002 0.000 0.221 131 S C 1.943 176.401 174.600 -0.236 0.000 1.033 131 S CA 1.507 59.611 58.200 -0.161 0.000 1.010 131 S CB -0.418 62.715 63.200 -0.112 0.000 0.891 131 S HN 0.338 nan 8.310 nan 0.000 0.442 132 V N 1.483 121.163 119.914 -0.390 0.000 2.332 132 V HA -0.159 3.959 4.120 -0.002 0.000 0.248 132 V C 2.388 178.332 176.094 -0.250 0.000 1.055 132 V CA 1.944 64.028 62.300 -0.361 0.000 1.038 132 V CB -0.838 30.688 31.823 -0.495 0.000 0.651 132 V HN 0.421 nan 8.190 nan 0.000 0.450 133 S N -0.679 114.892 115.700 -0.216 0.000 2.402 133 S HA -0.184 4.285 4.470 -0.002 0.000 0.229 133 S C 2.060 176.443 174.600 -0.361 0.000 1.021 133 S CA 1.788 59.834 58.200 -0.256 0.000 0.974 133 S CB -0.339 62.789 63.200 -0.120 0.000 0.800 133 S HN 0.674 nan 8.310 nan 0.000 0.484 134 T N 2.035 116.446 114.554 -0.240 0.000 2.777 134 T HA -0.035 4.314 4.350 -0.002 0.000 0.266 134 T C 1.948 176.534 174.700 -0.189 0.000 1.040 134 T CA 1.076 63.056 62.100 -0.201 0.000 1.141 134 T CB -0.320 68.467 68.868 -0.135 0.000 0.868 134 T HN 0.187 nan 8.240 nan 0.000 0.444 135 V N 1.665 121.473 119.914 -0.176 0.000 2.295 135 V HA -0.075 4.044 4.120 -0.002 0.000 0.246 135 V C 2.331 178.328 176.094 -0.161 0.000 1.049 135 V CA 1.385 63.601 62.300 -0.141 0.000 1.024 135 V CB -0.624 31.127 31.823 -0.120 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N -0.347 120.739 121.223 -0.228 0.000 2.633 136 L HA -0.079 4.260 4.340 -0.002 0.000 0.235 136 L C 1.876 178.578 176.870 -0.280 0.000 1.163 136 L CA 1.242 55.935 54.840 -0.244 0.000 0.859 136 L CB -0.393 41.499 42.059 -0.278 0.000 0.973 136 L HN 0.372 nan 8.230 nan 0.000 0.451 137 T N -2.515 111.874 114.554 -0.274 0.000 3.087 137 T HA 0.019 4.368 4.350 -0.002 0.000 0.283 137 T C 1.703 176.400 174.700 -0.006 0.000 0.956 137 T CA 0.667 62.674 62.100 -0.156 0.000 0.894 137 T CB 0.273 68.877 68.868 -0.441 0.000 1.160 137 T HN 0.423 nan 8.240 nan 0.000 0.532 138 S N 1.083 116.741 115.700 -0.070 0.000 2.402 138 S HA 0.058 4.526 4.470 -0.002 0.000 0.229 138 S C 1.311 175.889 174.600 -0.036 0.000 1.021 138 S CA 0.742 58.910 58.200 -0.054 0.000 0.974 138 S CB -0.315 62.845 63.200 -0.066 0.000 0.800 138 S HN 0.346 nan 8.310 nan 0.000 0.484 139 K N 0.253 120.605 120.400 -0.080 0.000 2.994 139 K HA 0.272 4.591 4.320 -0.002 0.000 0.231 139 K C -0.330 176.104 176.600 -0.277 0.000 1.174 139 K CA -0.248 55.951 56.287 -0.148 0.000 1.221 139 K CB -0.095 32.294 32.500 -0.185 0.000 1.166 139 K HN 0.387 nan 8.250 nan 0.000 0.453 140 Y N 1.495 121.687 120.300 -0.179 0.000 2.578 140 Y HA -0.047 4.502 4.550 -0.002 0.000 0.297 140 Y C 0.478 176.322 175.900 -0.094 0.000 1.176 140 Y CA 0.490 58.494 58.100 -0.161 0.000 1.315 140 Y CB 0.318 38.715 38.460 -0.104 0.000 1.031 140 Y HN 0.161 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.522 120.500 0.037 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.141 56.100 0.069 0.000 0.921 141 R CB 0.000 30.355 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535