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 1dke_1_C 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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.315 125.550 121.223 0.020 0.000 2.380 2 L HA 0.574 4.945 4.340 0.052 0.000 0.273 2 L C 0.779 177.663 176.870 0.023 0.000 1.138 2 L CA 0.502 55.364 54.840 0.036 0.000 0.832 2 L CB 1.567 43.667 42.059 0.068 0.000 1.124 2 L HN 0.946 nan 8.230 nan 0.000 0.454 3 S N 2.575 118.286 115.700 0.017 0.000 2.768 3 S HA 0.533 5.035 4.470 0.052 0.000 0.300 3 S C -2.087 172.516 174.600 0.006 0.000 1.122 3 S CA -1.318 56.887 58.200 0.008 0.000 0.995 3 S CB 1.571 64.773 63.200 0.003 0.000 1.195 3 S HN 0.336 nan 8.310 nan 0.000 0.547 4 P HA -0.015 nan 4.420 nan 0.000 0.215 4 P C 1.616 178.913 177.300 -0.004 0.000 1.157 4 P CA 2.138 65.237 63.100 -0.001 0.000 0.868 4 P CB -0.407 31.292 31.700 -0.002 0.000 0.788 5 A N -0.209 122.608 122.820 -0.004 0.000 1.908 5 A HA -0.241 4.111 4.320 0.052 0.000 0.218 5 A C 2.053 179.633 177.584 -0.007 0.000 1.181 5 A CA 2.172 54.205 52.037 -0.007 0.000 0.627 5 A CB -1.547 17.449 19.000 -0.008 0.000 0.818 5 A HN 0.087 nan 8.150 nan 0.000 0.445 6 D N -0.165 120.234 120.400 -0.002 0.000 2.106 6 D HA -0.152 4.519 4.640 0.052 0.000 0.191 6 D C 1.970 178.263 176.300 -0.011 0.000 0.997 6 D CA 1.623 55.625 54.000 0.004 0.000 0.834 6 D CB -0.263 40.551 40.800 0.022 0.000 0.956 6 D HN 0.512 nan 8.370 nan 0.000 0.448 7 K N -0.254 120.140 120.400 -0.009 0.000 2.097 7 K HA -0.059 4.292 4.320 0.052 0.000 0.206 7 K C 2.186 178.763 176.600 -0.040 0.000 1.049 7 K CA 1.169 57.438 56.287 -0.029 0.000 0.933 7 K CB -0.142 32.352 32.500 -0.011 0.000 0.717 7 K HN 0.056 nan 8.250 nan 0.000 0.442 8 T N 1.409 115.949 114.554 -0.023 0.000 2.737 8 T HA -0.075 4.306 4.350 0.052 0.000 0.265 8 T C 1.540 176.228 174.700 -0.021 0.000 1.038 8 T CA 1.217 63.305 62.100 -0.021 0.000 1.144 8 T CB -0.204 68.656 68.868 -0.012 0.000 0.866 8 T HN 0.202 nan 8.240 nan 0.000 0.434 9 N N 1.235 119.924 118.700 -0.018 0.000 2.120 9 N HA -0.090 4.682 4.740 0.052 0.000 0.188 9 N C 2.110 177.610 175.510 -0.017 0.000 1.024 9 N CA 1.109 54.153 53.050 -0.011 0.000 0.852 9 N CB -0.982 37.499 38.487 -0.010 0.000 1.003 9 N HN 0.333 nan 8.380 nan 0.000 0.424 10 V N 1.371 121.248 119.914 -0.062 0.000 2.287 10 V HA -0.238 3.913 4.120 0.052 0.000 0.248 10 V C 2.047 178.084 176.094 -0.096 0.000 1.053 10 V CA 1.710 63.926 62.300 -0.139 0.000 1.027 10 V CB -0.335 31.257 31.823 -0.386 0.000 0.646 10 V HN 0.183 nan 8.190 nan 0.000 0.447 11 K N 0.376 120.724 120.400 -0.087 0.000 2.032 11 K HA -0.131 4.220 4.320 0.052 0.000 0.209 11 K C 2.430 179.046 176.600 0.027 0.000 1.048 11 K CA 1.710 57.982 56.287 -0.025 0.000 0.927 11 K CB -0.654 31.829 32.500 -0.028 0.000 0.712 11 K HN 0.645 nan 8.250 nan 0.000 0.441 12 A N 1.435 124.264 122.820 0.015 0.000 1.902 12 A HA -0.126 4.226 4.320 0.052 0.000 0.217 12 A C 2.363 179.979 177.584 0.052 0.000 1.181 12 A CA 1.954 54.007 52.037 0.027 0.000 0.623 12 A CB -0.616 18.395 19.000 0.018 0.000 0.818 12 A HN 0.364 nan 8.150 nan 0.000 0.443 13 A N -1.777 121.089 122.820 0.077 0.000 1.897 13 A HA -0.133 4.218 4.320 0.052 0.000 0.215 13 A C 2.138 179.819 177.584 0.161 0.000 1.181 13 A CA 1.183 53.294 52.037 0.124 0.000 0.620 13 A CB -0.822 18.273 19.000 0.159 0.000 0.821 13 A HN 0.822 nan 8.150 nan 0.000 0.443 14 W N 0.830 122.113 121.300 -0.028 0.000 2.402 14 W HA -0.106 4.549 4.660 -0.007 0.000 0.286 14 W C 2.052 178.564 176.519 -0.013 0.000 1.221 14 W CA 1.217 58.549 57.345 -0.020 0.000 1.257 14 W CB -0.256 29.160 29.460 -0.074 0.000 1.120 14 W HN 0.408 nan 8.180 nan 0.000 0.551 15 G N 1.032 109.874 108.800 0.070 0.000 2.442 15 G HA2 -0.380 3.611 3.960 0.052 0.000 0.219 15 G HA3 -0.380 3.611 3.960 0.052 0.000 0.219 15 G C 1.402 176.260 174.900 -0.070 0.000 1.141 15 G CA 1.530 46.628 45.100 -0.003 0.000 0.763 15 G HN 0.195 nan 8.290 nan 0.000 0.554 16 K N 0.426 120.793 120.400 -0.055 0.000 2.103 16 K HA 0.067 4.419 4.320 0.052 0.000 0.204 16 K C 2.443 178.969 176.600 -0.125 0.000 1.052 16 K CA 1.022 57.278 56.287 -0.053 0.000 0.945 16 K CB -0.621 31.877 32.500 -0.003 0.000 0.722 16 K HN 0.135 nan 8.250 nan 0.000 0.443 17 V N 0.579 120.341 119.914 -0.253 0.000 2.250 17 V HA -0.241 3.910 4.120 0.052 0.000 0.250 17 V C 1.845 177.691 176.094 -0.412 0.000 1.060 17 V CA 1.994 64.019 62.300 -0.459 0.000 1.030 17 V CB -1.557 29.684 31.823 -0.970 0.000 0.643 17 V HN 0.750 nan 8.190 nan 0.000 0.445 18 G N -0.115 108.463 108.800 -0.371 0.000 2.651 18 G HA2 -0.355 3.636 3.960 0.052 0.000 0.315 18 G HA3 -0.355 3.636 3.960 0.052 0.000 0.315 18 G C 1.044 175.782 174.900 -0.269 0.000 1.258 18 G CA 0.824 45.777 45.100 -0.245 0.000 1.002 18 G HN 1.327 nan 8.290 nan 0.000 0.551 19 A N -1.119 121.551 122.820 -0.249 0.000 2.206 19 A HA 0.220 4.571 4.320 0.052 0.000 0.211 19 A C 1.731 179.072 177.584 -0.406 0.000 1.158 19 A CA 1.701 53.568 52.037 -0.283 0.000 0.761 19 A CB -0.414 18.430 19.000 -0.261 0.000 0.801 19 A HN 0.697 nan 8.150 nan 0.000 0.473 20 H N -0.755 118.036 119.070 -0.464 0.000 2.551 20 H HA 0.180 4.763 4.556 0.046 0.000 0.266 20 H C 2.346 177.220 175.328 -0.757 0.000 0.977 20 H CA 0.636 56.282 56.048 -0.670 0.000 1.163 20 H CB -0.039 28.996 29.762 -1.213 0.000 1.381 20 H HN 0.562 nan 8.280 nan 0.000 0.581 21 A N 1.109 123.638 122.820 -0.485 0.000 1.896 21 A HA -0.253 4.098 4.320 0.052 0.000 0.220 21 A C 2.779 180.292 177.584 -0.119 0.000 1.206 21 A CA 2.057 53.888 52.037 -0.342 0.000 0.647 21 A CB -1.287 17.596 19.000 -0.195 0.000 0.828 21 A HN 0.483 nan 8.150 nan 0.000 0.455 22 G N -1.000 107.746 108.800 -0.090 0.000 2.459 22 G HA2 -0.295 3.697 3.960 0.052 0.000 0.217 22 G HA3 -0.295 3.697 3.960 0.052 0.000 0.217 22 G C 1.492 176.401 174.900 0.014 0.000 1.183 22 G CA 1.218 46.309 45.100 -0.014 0.000 0.776 22 G HN 0.712 nan 8.290 nan 0.000 0.552 23 E N -0.317 119.873 120.200 -0.016 0.000 2.058 23 E HA -0.185 4.196 4.350 0.052 0.000 0.194 23 E C 2.189 178.907 176.600 0.196 0.000 0.997 23 E CA 1.087 57.531 56.400 0.073 0.000 0.801 23 E CB -0.360 29.402 29.700 0.103 0.000 0.746 23 E HN 0.738 nan 8.360 nan 0.000 0.450 24 Y N -0.401 119.858 120.300 -0.068 0.000 2.207 24 Y HA -0.163 4.402 4.550 0.026 0.000 0.287 24 Y C 2.534 178.450 175.900 0.026 0.000 1.156 24 Y CA 0.093 58.153 58.100 -0.068 0.000 1.182 24 Y CB -0.350 38.020 38.460 -0.150 0.000 0.979 24 Y HN 0.243 nan 8.280 nan 0.000 0.521 25 G N 0.180 109.101 108.800 0.201 0.000 2.421 25 G HA2 -0.237 3.755 3.960 0.052 0.000 0.216 25 G HA3 -0.237 3.755 3.960 0.052 0.000 0.216 25 G C 1.850 176.815 174.900 0.108 0.000 1.171 25 G CA 0.944 46.138 45.100 0.156 0.000 0.775 25 G HN 0.441 nan 8.290 nan 0.000 0.543 26 A N 0.564 123.449 122.820 0.109 0.000 1.930 26 A HA 0.014 4.366 4.320 0.052 0.000 0.217 26 A C 2.148 179.781 177.584 0.082 0.000 1.175 26 A CA 1.968 54.064 52.037 0.098 0.000 0.627 26 A CB -0.410 18.646 19.000 0.095 0.000 0.815 26 A HN 0.502 nan 8.150 nan 0.000 0.443 27 E N 0.057 120.314 120.200 0.096 0.000 2.072 27 E HA -0.116 4.266 4.350 0.052 0.000 0.191 27 E C 2.118 178.744 176.600 0.042 0.000 0.985 27 E CA 1.024 57.472 56.400 0.080 0.000 0.801 27 E CB -0.276 29.483 29.700 0.097 0.000 0.750 27 E HN 0.509 nan 8.360 nan 0.000 0.452 28 A N 1.204 124.051 122.820 0.044 0.000 1.908 28 A HA -0.169 4.182 4.320 0.052 0.000 0.218 28 A C 2.220 179.764 177.584 -0.066 0.000 1.181 28 A CA 1.306 53.348 52.037 0.009 0.000 0.627 28 A CB -0.731 18.296 19.000 0.045 0.000 0.818 28 A HN 0.337 nan 8.150 nan 0.000 0.445 29 L N -0.905 120.255 121.223 -0.104 0.000 2.131 29 L HA -0.196 4.175 4.340 0.052 0.000 0.210 29 L C 2.630 179.284 176.870 -0.360 0.000 1.092 29 L CA 1.779 56.415 54.840 -0.341 0.000 0.759 29 L CB -0.387 41.535 42.059 -0.228 0.000 0.903 29 L HN 0.626 nan 8.230 nan 0.000 0.435 30 E N 0.358 120.535 120.200 -0.039 0.000 2.076 30 E HA -0.181 4.200 4.350 0.052 0.000 0.190 30 E C 2.348 178.981 176.600 0.055 0.000 0.979 30 E CA 0.602 57.065 56.400 0.106 0.000 0.807 30 E CB 0.146 29.939 29.700 0.155 0.000 0.761 30 E HN 0.342 nan 8.360 nan 0.000 0.454 31 R N 0.163 120.669 120.500 0.010 0.000 2.091 31 R HA -0.154 4.217 4.340 0.052 0.000 0.238 31 R C 2.536 178.846 176.300 0.017 0.000 1.136 31 R CA 1.952 58.053 56.100 0.002 0.000 0.959 31 R CB -0.334 29.961 30.300 -0.009 0.000 0.856 31 R HN 0.314 nan 8.270 nan 0.000 0.437 32 M N -0.119 119.476 119.600 -0.009 0.000 2.065 32 M HA -0.213 4.298 4.480 0.052 0.000 0.259 32 M C 1.575 177.949 176.300 0.123 0.000 1.071 32 M CA 1.844 57.189 55.300 0.074 0.000 1.109 32 M CB -0.128 32.362 32.600 -0.183 0.000 1.313 32 M HN 0.034 nan 8.290 nan 0.000 0.408 33 F N 0.730 120.725 119.950 0.074 0.000 2.120 33 F HA -0.256 4.334 4.527 0.104 0.000 0.300 33 F C 2.079 177.897 175.800 0.030 0.000 1.095 33 F CA 1.545 59.571 58.000 0.043 0.000 1.249 33 F CB -1.353 37.642 39.000 -0.008 0.000 0.995 33 F HN 0.192 nan 8.300 nan 0.000 0.480 34 L N -1.750 119.570 121.223 0.163 0.000 2.068 34 L HA -0.089 4.282 4.340 0.052 0.000 0.204 34 L C 2.317 179.150 176.870 -0.062 0.000 1.076 34 L CA 1.305 56.176 54.840 0.052 0.000 0.753 34 L CB -1.121 40.956 42.059 0.031 0.000 0.910 34 L HN -0.096 nan 8.230 nan 0.000 0.439 35 S N -0.927 114.653 115.700 -0.201 0.000 2.436 35 S HA 0.112 4.613 4.470 0.052 0.000 0.228 35 S C 0.471 174.643 174.600 -0.714 0.000 1.014 35 S CA 0.750 58.611 58.200 -0.565 0.000 0.950 35 S CB -0.024 62.613 63.200 -0.938 0.000 0.784 35 S HN 0.220 nan 8.310 nan 0.000 0.504 36 F N 1.212 121.208 119.950 0.076 0.000 2.660 36 F HA 0.345 4.897 4.527 0.041 0.000 0.352 36 F C -2.062 173.805 175.800 0.111 0.000 1.257 36 F CA -2.136 55.911 58.000 0.078 0.000 1.200 36 F CB 1.447 40.487 39.000 0.067 0.000 1.473 36 F HN -0.039 nan 8.300 nan 0.000 0.561 37 P HA -0.229 nan 4.420 nan 0.000 0.218 37 P C 1.748 179.156 177.300 0.181 0.000 1.146 37 P CA 1.813 65.016 63.100 0.172 0.000 0.820 37 P CB -0.270 31.489 31.700 0.098 0.000 0.778 38 T N -2.995 111.671 114.554 0.186 0.000 2.929 38 T HA -0.157 4.225 4.350 0.052 0.000 0.271 38 T C 1.676 176.512 174.700 0.227 0.000 1.085 38 T CA 1.994 64.191 62.100 0.162 0.000 1.125 38 T CB -1.868 67.083 68.868 0.139 0.000 0.874 38 T HN 0.286 nan 8.240 nan 0.000 0.494 39 T N 0.125 114.866 114.554 0.313 0.000 2.977 39 T HA 0.014 4.395 4.350 0.052 0.000 0.271 39 T C 1.730 176.756 174.700 0.543 0.000 1.105 39 T CA 0.719 63.082 62.100 0.439 0.000 1.116 39 T CB -0.493 68.586 68.868 0.351 0.000 0.878 39 T HN 0.499 nan 8.240 nan 0.000 0.509 40 K N 1.362 121.977 120.400 0.358 0.000 2.365 40 K HA -0.037 4.315 4.320 0.052 0.000 0.199 40 K C 2.596 179.270 176.600 0.122 0.000 1.045 40 K CA 1.407 57.815 56.287 0.202 0.000 0.962 40 K CB -0.472 32.020 32.500 -0.012 0.000 0.759 40 K HN 0.679 nan 8.250 nan 0.000 0.469 41 T N -1.469 113.098 114.554 0.022 0.000 2.946 41 T HA -0.183 4.199 4.350 0.052 0.000 0.271 41 T C 1.477 175.974 174.700 -0.339 0.000 1.104 41 T CA 1.006 62.987 62.100 -0.198 0.000 1.114 41 T CB -0.352 68.322 68.868 -0.324 0.000 0.867 41 T HN 0.215 nan 8.240 nan 0.000 0.513 42 Y N -0.007 120.301 120.300 0.014 0.000 2.511 42 Y HA 0.411 4.999 4.550 0.063 0.000 0.279 42 Y C 0.390 175.969 175.900 -0.536 0.000 1.157 42 Y CA -0.757 57.198 58.100 -0.243 0.000 1.300 42 Y CB 0.155 38.444 38.460 -0.285 0.000 1.052 42 Y HN 0.239 nan 8.280 nan 0.000 0.529 43 F N 0.148 120.019 119.950 -0.132 0.000 2.577 43 F HA 0.346 4.901 4.527 0.046 0.000 0.342 43 F C -1.713 173.980 175.800 -0.179 0.000 1.479 43 F CA -2.834 54.985 58.000 -0.303 0.000 1.110 43 F CB 0.352 38.970 39.000 -0.637 0.000 1.306 43 F HN -0.134 nan 8.300 nan 0.000 0.554 44 P HA -0.218 nan 4.420 nan 0.000 0.215 44 P C 0.711 177.876 177.300 -0.226 0.000 1.157 44 P CA 1.809 64.784 63.100 -0.209 0.000 0.874 44 P CB 0.152 31.646 31.700 -0.343 0.000 0.790 45 H N -1.918 117.221 119.070 0.116 0.000 2.605 45 H HA 0.299 4.886 4.556 0.051 0.000 0.308 45 H C 0.364 175.838 175.328 0.244 0.000 1.080 45 H CA -0.391 55.737 56.048 0.132 0.000 1.119 45 H CB -0.958 28.863 29.762 0.099 0.000 1.479 45 H HN 0.208 nan 8.280 nan 0.000 0.537 46 F N 0.772 120.770 119.950 0.081 0.000 2.403 46 F HA 0.085 4.641 4.527 0.049 0.000 0.326 46 F C 0.822 176.626 175.800 0.006 0.000 1.081 46 F CA -1.131 56.909 58.000 0.066 0.000 1.041 46 F CB 1.330 40.368 39.000 0.063 0.000 1.234 46 F HN 0.031 nan 8.300 nan 0.000 0.503 47 D N 3.062 123.519 120.400 0.096 0.000 2.393 47 D HA 0.137 4.808 4.640 0.052 0.000 0.232 47 D C 0.383 176.714 176.300 0.052 0.000 1.192 47 D CA 0.112 54.136 54.000 0.039 0.000 0.882 47 D CB 0.416 41.207 40.800 -0.014 0.000 1.038 47 D HN 0.401 nan 8.370 nan 0.000 0.499 48 L N 2.546 123.777 121.223 0.012 0.000 2.627 48 L HA 0.037 4.409 4.340 0.052 0.000 0.233 48 L C 1.070 177.941 176.870 0.002 0.000 1.144 48 L CA -0.034 54.775 54.840 -0.052 0.000 0.892 48 L CB -0.739 41.174 42.059 -0.243 0.000 1.039 48 L HN 0.370 nan 8.230 nan 0.000 0.442 49 S N -1.196 114.523 115.700 0.032 0.000 2.572 49 S HA -0.056 4.445 4.470 0.052 0.000 0.279 49 S C 0.233 174.887 174.600 0.089 0.000 1.341 49 S CA -0.374 57.863 58.200 0.063 0.000 1.043 49 S CB 0.410 63.639 63.200 0.049 0.000 0.887 49 S HN 0.391 nan 8.310 nan 0.000 0.516 50 H N 2.242 121.335 119.070 0.039 0.000 3.237 50 H HA 0.298 4.885 4.556 0.052 0.000 0.270 50 H C 1.597 176.952 175.328 0.045 0.000 0.900 50 H CA 1.680 57.755 56.048 0.046 0.000 1.415 50 H CB -0.638 29.145 29.762 0.034 0.000 1.484 50 H HN 1.255 nan 8.280 nan 0.000 0.540 51 G N 3.155 111.731 108.800 -0.374 0.000 2.157 51 G HA2 -0.320 3.671 3.960 0.052 0.000 0.248 51 G HA3 -0.320 3.671 3.960 0.052 0.000 0.248 51 G C 0.493 175.345 174.900 -0.081 0.000 0.979 51 G CA 0.386 45.335 45.100 -0.251 0.000 0.650 51 G HN 1.012 nan 8.290 nan 0.000 0.529 52 S N 0.125 115.806 115.700 -0.031 0.000 2.561 52 S HA 0.439 4.940 4.470 0.052 0.000 0.294 52 S C 1.872 176.468 174.600 -0.007 0.000 1.294 52 S CA 0.790 58.989 58.200 -0.003 0.000 1.055 52 S CB 1.028 64.246 63.200 0.031 0.000 0.819 52 S HN 1.770 nan 8.310 nan 0.000 0.503 53 A N 3.984 126.791 122.820 -0.022 0.000 2.014 53 A HA -0.010 4.342 4.320 0.052 0.000 0.218 53 A C 2.212 179.779 177.584 -0.028 0.000 1.163 53 A CA 1.219 53.243 52.037 -0.021 0.000 0.652 53 A CB -0.572 18.412 19.000 -0.026 0.000 0.808 53 A HN 0.951 nan 8.150 nan 0.000 0.449 54 Q N -0.510 119.239 119.800 -0.085 0.000 2.079 54 Q HA -0.101 4.270 4.340 0.052 0.000 0.200 54 Q C 2.086 178.108 176.000 0.037 0.000 0.974 54 Q CA 1.575 57.256 55.803 -0.202 0.000 0.840 54 Q CB -0.227 28.144 28.738 -0.611 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.430 55 V N 1.345 121.358 119.914 0.164 0.000 2.343 55 V HA -0.287 3.864 4.120 0.052 0.000 0.247 55 V C 2.018 178.251 176.094 0.232 0.000 1.051 55 V CA 1.789 64.275 62.300 0.311 0.000 1.036 55 V CB -0.437 31.540 31.823 0.257 0.000 0.654 55 V HN 0.319 nan 8.190 nan 0.000 0.451 56 K N 0.296 120.774 120.400 0.131 0.000 2.032 56 K HA -0.149 4.202 4.320 0.052 0.000 0.209 56 K C 2.298 178.967 176.600 0.115 0.000 1.048 56 K CA 1.615 57.959 56.287 0.095 0.000 0.927 56 K CB -0.776 31.752 32.500 0.046 0.000 0.712 56 K HN 0.552 nan 8.250 nan 0.000 0.441 57 G N 0.635 109.506 108.800 0.119 0.000 2.446 57 G HA2 -0.324 3.667 3.960 0.052 0.000 0.217 57 G HA3 -0.324 3.667 3.960 0.052 0.000 0.217 57 G C 1.354 176.383 174.900 0.215 0.000 1.168 57 G CA 1.467 46.646 45.100 0.132 0.000 0.771 57 G HN 0.395 nan 8.290 nan 0.000 0.551 58 H N 0.500 119.707 119.070 0.229 0.000 2.389 58 H HA 0.068 4.668 4.556 0.073 0.000 0.299 58 H C 2.686 178.136 175.328 0.203 0.000 1.081 58 H CA 1.747 57.969 56.048 0.291 0.000 1.345 58 H CB -0.453 29.609 29.762 0.500 0.000 1.393 58 H HN 0.244 nan 8.280 nan 0.000 0.520 59 G N 0.293 109.193 108.800 0.166 0.000 2.442 59 G HA2 -0.348 3.643 3.960 0.052 0.000 0.219 59 G HA3 -0.348 3.643 3.960 0.052 0.000 0.219 59 G C 1.728 176.658 174.900 0.050 0.000 1.141 59 G CA 1.053 46.200 45.100 0.078 0.000 0.763 59 G HN 0.412 nan 8.290 nan 0.000 0.554 60 K N 0.710 121.147 120.400 0.060 0.000 2.097 60 K HA -0.009 4.343 4.320 0.052 0.000 0.206 60 K C 2.312 178.937 176.600 0.043 0.000 1.049 60 K CA 1.492 57.810 56.287 0.051 0.000 0.933 60 K CB -0.247 32.282 32.500 0.050 0.000 0.717 60 K HN 0.254 nan 8.250 nan 0.000 0.442 61 K N -0.388 120.021 120.400 0.016 0.000 2.148 61 K HA -0.031 4.320 4.320 0.052 0.000 0.204 61 K C 1.834 178.425 176.600 -0.016 0.000 1.050 61 K CA 1.149 57.440 56.287 0.006 0.000 0.942 61 K CB 0.072 32.584 32.500 0.020 0.000 0.724 61 K HN -0.035 nan 8.250 nan 0.000 0.446 62 V N 0.858 120.725 119.914 -0.077 0.000 2.283 62 V HA -0.218 3.934 4.120 0.052 0.000 0.243 62 V C 2.240 178.373 176.094 0.066 0.000 1.039 62 V CA 2.029 64.305 62.300 -0.041 0.000 1.016 62 V CB -0.659 31.114 31.823 -0.084 0.000 0.650 62 V HN 0.353 nan 8.190 nan 0.000 0.449 63 A N 0.185 123.082 122.820 0.129 0.000 1.940 63 A HA -0.270 4.081 4.320 0.052 0.000 0.219 63 A C 1.900 179.643 177.584 0.265 0.000 1.176 63 A CA 2.146 54.352 52.037 0.281 0.000 0.631 63 A CB -0.656 18.488 19.000 0.241 0.000 0.814 63 A HN 0.584 nan 8.150 nan 0.000 0.446 64 D N 0.023 120.516 120.400 0.156 0.000 2.178 64 D HA 0.020 4.691 4.640 0.052 0.000 0.202 64 D C 2.106 178.475 176.300 0.115 0.000 0.974 64 D CA 1.313 55.396 54.000 0.137 0.000 0.841 64 D CB -0.381 40.476 40.800 0.094 0.000 0.953 64 D HN 0.463 nan 8.370 nan 0.000 0.478 65 A N 0.616 123.485 122.820 0.082 0.000 1.929 65 A HA -0.040 4.311 4.320 0.052 0.000 0.216 65 A C 2.317 179.921 177.584 0.034 0.000 1.176 65 A CA 0.578 52.646 52.037 0.053 0.000 0.628 65 A CB -0.652 18.370 19.000 0.036 0.000 0.816 65 A HN 0.169 nan 8.150 nan 0.000 0.444 66 L N -0.588 120.640 121.223 0.009 0.000 2.083 66 L HA -0.165 4.207 4.340 0.052 0.000 0.209 66 L C 2.775 179.583 176.870 -0.103 0.000 1.083 66 L CA 1.686 56.458 54.840 -0.113 0.000 0.752 66 L CB -0.923 40.934 42.059 -0.336 0.000 0.899 66 L HN 0.346 nan 8.230 nan 0.000 0.433 67 T N -0.468 114.151 114.554 0.109 0.000 2.652 67 T HA -0.232 4.150 4.350 0.052 0.000 0.267 67 T C 1.697 176.483 174.700 0.144 0.000 1.039 67 T CA 1.953 64.183 62.100 0.217 0.000 1.153 67 T CB -0.390 68.674 68.868 0.326 0.000 0.863 67 T HN 0.302 nan 8.240 nan 0.000 0.428 68 N N 1.443 120.231 118.700 0.147 0.000 2.149 68 N HA -0.086 4.685 4.740 0.052 0.000 0.188 68 N C 1.823 177.488 175.510 0.258 0.000 1.019 68 N CA 1.615 54.789 53.050 0.206 0.000 0.857 68 N CB -0.459 38.101 38.487 0.120 0.000 0.997 68 N HN 0.387 nan 8.380 nan 0.000 0.426 69 A N -0.153 122.758 122.820 0.152 0.000 1.898 69 A HA -0.034 4.318 4.320 0.052 0.000 0.216 69 A C 2.438 180.156 177.584 0.223 0.000 1.181 69 A CA 1.548 53.692 52.037 0.179 0.000 0.620 69 A CB -0.830 18.245 19.000 0.126 0.000 0.819 69 A HN 0.169 nan 8.150 nan 0.000 0.442 70 V N 0.007 119.992 119.914 0.117 0.000 2.295 70 V HA -0.258 3.893 4.120 0.052 0.000 0.246 70 V C 2.984 179.076 176.094 -0.004 0.000 1.049 70 V CA 1.946 64.219 62.300 -0.045 0.000 1.024 70 V CB -1.264 30.450 31.823 -0.181 0.000 0.648 70 V HN 0.591 nan 8.190 nan 0.000 0.447 71 A N -0.993 121.838 122.820 0.019 0.000 2.178 71 A HA -0.169 4.182 4.320 0.052 0.000 0.218 71 A C 1.277 178.652 177.584 -0.348 0.000 1.157 71 A CA 1.406 53.369 52.037 -0.123 0.000 0.689 71 A CB -0.625 18.310 19.000 -0.109 0.000 0.787 71 A HN 0.783 nan 8.150 nan 0.000 0.465 72 H N -1.412 117.680 119.070 0.036 0.000 2.591 72 H HA 0.288 4.873 4.556 0.049 0.000 0.241 72 H C 1.277 176.631 175.328 0.044 0.000 1.292 72 H CA 0.184 56.252 56.048 0.033 0.000 1.022 72 H CB 0.218 29.997 29.762 0.028 0.000 1.875 72 H HN 0.169 nan 8.280 nan 0.000 0.570 73 V N -2.266 117.702 119.914 0.091 0.000 2.469 73 V HA -0.215 3.936 4.120 0.052 0.000 0.251 73 V C 1.489 177.634 176.094 0.086 0.000 1.064 73 V CA 1.699 64.064 62.300 0.108 0.000 1.066 73 V CB 0.043 31.904 31.823 0.064 0.000 0.667 73 V HN 0.352 nan 8.190 nan 0.000 0.461 74 D N 0.266 120.703 120.400 0.061 0.000 2.378 74 D HA 0.026 4.697 4.640 0.052 0.000 0.222 74 D C 0.611 176.945 176.300 0.056 0.000 0.980 74 D CA 1.433 55.462 54.000 0.048 0.000 0.907 74 D CB 0.042 40.861 40.800 0.031 0.000 0.899 74 D HN 0.673 nan 8.370 nan 0.000 0.527 75 D N -0.511 119.937 120.400 0.080 0.000 3.117 75 D HA 0.061 4.732 4.640 0.052 0.000 0.241 75 D C 1.033 177.366 176.300 0.055 0.000 1.385 75 D CA -0.136 53.899 54.000 0.057 0.000 0.855 75 D CB -0.142 40.691 40.800 0.056 0.000 1.498 75 D HN -0.176 nan 8.370 nan 0.000 0.584 76 M N 0.294 119.918 119.600 0.038 0.000 2.175 76 M HA 0.007 4.518 4.480 0.052 0.000 0.264 76 M C -0.888 175.395 176.300 -0.028 0.000 1.063 76 M CA 1.270 56.578 55.300 0.013 0.000 1.119 76 M CB -0.995 31.599 32.600 -0.010 0.000 1.377 76 M HN 0.163 nan 8.290 nan 0.000 0.415 77 P HA -0.158 nan 4.420 nan 0.000 0.216 77 P C 0.924 178.202 177.300 -0.037 0.000 1.153 77 P CA 1.497 64.571 63.100 -0.043 0.000 0.858 77 P CB -0.184 31.494 31.700 -0.036 0.000 0.789 78 N N -0.579 118.103 118.700 -0.030 0.000 2.171 78 N HA -0.105 4.666 4.740 0.052 0.000 0.184 78 N C 1.675 177.141 175.510 -0.073 0.000 1.021 78 N CA 1.327 54.355 53.050 -0.038 0.000 0.854 78 N CB -0.828 37.642 38.487 -0.029 0.000 0.994 78 N HN -0.080 nan 8.380 nan 0.000 0.426 79 A N 0.644 123.408 122.820 -0.094 0.000 1.873 79 A HA -0.091 4.260 4.320 0.052 0.000 0.218 79 A C 1.762 179.281 177.584 -0.109 0.000 1.193 79 A CA 1.313 53.245 52.037 -0.176 0.000 0.629 79 A CB -0.905 18.024 19.000 -0.119 0.000 0.826 79 A HN 0.379 nan 8.150 nan 0.000 0.447 80 L N 1.016 122.199 121.223 -0.066 0.000 2.688 80 L HA 0.048 4.419 4.340 0.052 0.000 0.234 80 L C 2.071 178.925 176.870 -0.027 0.000 1.192 80 L CA 0.409 55.221 54.840 -0.046 0.000 0.984 80 L CB -0.181 41.841 42.059 -0.062 0.000 1.232 80 L HN 0.530 nan 8.230 nan 0.000 0.465 81 S N 0.047 115.731 115.700 -0.026 0.000 2.383 81 S HA -0.176 4.325 4.470 0.052 0.000 0.227 81 S C 2.208 176.818 174.600 0.016 0.000 1.026 81 S CA 0.849 59.045 58.200 -0.007 0.000 0.981 81 S CB -0.182 63.015 63.200 -0.005 0.000 0.818 81 S HN 0.419 nan 8.310 nan 0.000 0.472 82 A N 1.505 124.338 122.820 0.022 0.000 1.933 82 A HA 0.119 4.470 4.320 0.052 0.000 0.218 82 A C 2.191 179.816 177.584 0.067 0.000 1.175 82 A CA 1.292 53.354 52.037 0.042 0.000 0.628 82 A CB -0.747 18.275 19.000 0.037 0.000 0.814 82 A HN 0.440 nan 8.150 nan 0.000 0.444 83 L N 0.595 121.862 121.223 0.075 0.000 2.056 83 L HA -0.109 4.262 4.340 0.052 0.000 0.207 83 L C 2.917 179.889 176.870 0.170 0.000 1.078 83 L CA 2.445 57.368 54.840 0.140 0.000 0.749 83 L CB -0.561 41.555 42.059 0.094 0.000 0.901 83 L HN 0.554 nan 8.230 nan 0.000 0.433 84 S N -2.069 113.671 115.700 0.067 0.000 2.387 84 S HA -0.118 4.384 4.470 0.052 0.000 0.226 84 S C 1.690 176.308 174.600 0.030 0.000 1.026 84 S CA 0.809 59.040 58.200 0.051 0.000 0.972 84 S CB -0.488 62.701 63.200 -0.019 0.000 0.814 84 S HN 0.372 nan 8.310 nan 0.000 0.477 85 D N 1.812 122.214 120.400 0.003 0.000 2.097 85 D HA -0.034 4.637 4.640 0.052 0.000 0.195 85 D C 1.900 178.167 176.300 -0.054 0.000 0.989 85 D CA 0.931 54.894 54.000 -0.061 0.000 0.827 85 D CB -0.605 40.247 40.800 0.087 0.000 0.966 85 D HN 0.329 nan 8.370 nan 0.000 0.456 86 L N 0.415 121.666 121.223 0.047 0.000 2.042 86 L HA -0.209 4.162 4.340 0.052 0.000 0.210 86 L C 2.038 178.882 176.870 -0.044 0.000 1.076 86 L CA 1.919 56.771 54.840 0.020 0.000 0.749 86 L CB -0.440 41.635 42.059 0.026 0.000 0.893 86 L HN 0.067 nan 8.230 nan 0.000 0.432 87 H N -1.103 117.979 119.070 0.018 0.000 2.363 87 H HA 0.085 4.667 4.556 0.045 0.000 0.301 87 H C 2.141 177.393 175.328 -0.126 0.000 1.074 87 H CA 1.346 57.440 56.048 0.076 0.000 1.354 87 H CB -0.311 29.625 29.762 0.291 0.000 1.397 87 H HN 0.472 nan 8.280 nan 0.000 0.516 88 A N 0.172 122.914 122.820 -0.130 0.000 1.968 88 A HA -0.130 4.222 4.320 0.052 0.000 0.217 88 A C 1.353 178.660 177.584 -0.463 0.000 1.169 88 A CA 1.424 53.140 52.037 -0.535 0.000 0.638 88 A CB -0.157 18.568 19.000 -0.457 0.000 0.812 88 A HN 0.459 nan 8.150 nan 0.000 0.446 89 H N -1.753 117.255 119.070 -0.103 0.000 2.639 89 H HA 0.190 4.779 4.556 0.055 0.000 0.267 89 H C 1.741 177.020 175.328 -0.081 0.000 0.958 89 H CA 1.077 57.073 56.048 -0.087 0.000 1.221 89 H CB 0.326 30.061 29.762 -0.044 0.000 1.446 89 H HN 0.460 nan 8.280 nan 0.000 0.512 90 K N 0.942 121.347 120.400 0.008 0.000 2.344 90 K HA 0.120 4.472 4.320 0.052 0.000 0.229 90 K C 2.042 178.606 176.600 -0.060 0.000 1.112 90 K CA -0.024 56.250 56.287 -0.021 0.000 0.850 90 K CB 0.115 32.605 32.500 -0.016 0.000 1.311 90 K HN 0.022 nan 8.250 nan 0.000 0.448 91 L N 1.013 122.171 121.223 -0.108 0.000 1.971 91 L HA -0.107 4.264 4.340 0.052 0.000 0.215 91 L C 0.825 177.668 176.870 -0.046 0.000 1.072 91 L CA 1.578 56.347 54.840 -0.118 0.000 0.758 91 L CB -0.578 41.317 42.059 -0.273 0.000 0.889 91 L HN 0.409 nan 8.230 nan 0.000 0.433 92 R N -1.391 119.058 120.500 -0.084 0.000 3.651 92 R HA -0.132 4.239 4.340 0.052 0.000 0.292 92 R C -0.361 176.005 176.300 0.111 0.000 1.161 92 R CA -0.036 55.994 56.100 -0.116 0.000 0.787 92 R CB -2.346 27.884 30.300 -0.118 0.000 1.249 92 R HN 0.145 nan 8.270 nan 0.000 0.476 93 V N 1.482 121.509 119.914 0.189 0.000 2.599 93 V HA -0.058 4.093 4.120 0.052 0.000 0.300 93 V C 1.267 177.531 176.094 0.284 0.000 1.034 93 V CA 0.317 62.638 62.300 0.036 0.000 1.115 93 V CB 0.795 32.477 31.823 -0.235 0.000 0.934 93 V HN 0.153 nan 8.190 nan 0.000 0.485 94 D N 6.269 126.809 120.400 0.233 0.000 2.424 94 D HA 0.070 4.742 4.640 0.052 0.000 0.244 94 D C -1.510 174.942 176.300 0.254 0.000 1.134 94 D CA -1.326 52.843 54.000 0.283 0.000 0.881 94 D CB 1.907 42.857 40.800 0.249 0.000 1.191 94 D HN 0.271 nan 8.370 nan 0.000 0.445 95 P HA -0.189 nan 4.420 nan 0.000 0.217 95 P C 1.560 178.951 177.300 0.152 0.000 1.148 95 P CA 1.053 64.228 63.100 0.126 0.000 0.834 95 P CB 0.046 31.697 31.700 -0.081 0.000 0.783 96 V N -2.300 117.667 119.914 0.089 0.000 2.469 96 V HA -0.291 3.860 4.120 0.052 0.000 0.251 96 V C 1.571 177.673 176.094 0.012 0.000 1.064 96 V CA 2.276 64.598 62.300 0.036 0.000 1.066 96 V CB -1.976 29.860 31.823 0.023 0.000 0.667 96 V HN 0.049 nan 8.190 nan 0.000 0.461 97 N N 0.573 119.277 118.700 0.006 0.000 2.309 97 N HA -0.006 4.766 4.740 0.052 0.000 0.182 97 N C 1.419 176.816 175.510 -0.187 0.000 1.018 97 N CA 1.655 54.626 53.050 -0.131 0.000 0.876 97 N CB -0.538 37.799 38.487 -0.250 0.000 0.972 97 N HN 0.572 nan 8.380 nan 0.000 0.434 98 F N 1.035 120.906 119.950 -0.132 0.000 2.451 98 F HA 0.002 4.564 4.527 0.059 0.000 0.299 98 F C 1.950 177.677 175.800 -0.121 0.000 1.101 98 F CA 0.810 58.729 58.000 -0.135 0.000 1.436 98 F CB 0.015 38.913 39.000 -0.170 0.000 1.074 98 F HN -0.032 nan 8.300 nan 0.000 0.553 99 K N 0.026 120.442 120.400 0.026 0.000 2.167 99 K HA -0.006 4.345 4.320 0.052 0.000 0.203 99 K C 1.910 178.459 176.600 -0.085 0.000 1.052 99 K CA 0.748 57.019 56.287 -0.028 0.000 0.956 99 K CB -0.077 32.387 32.500 -0.060 0.000 0.735 99 K HN 0.265 nan 8.250 nan 0.000 0.451 100 L N 0.379 121.486 121.223 -0.194 0.000 2.044 100 L HA -0.132 4.240 4.340 0.052 0.000 0.205 100 L C 2.301 179.100 176.870 -0.118 0.000 1.075 100 L CA 0.534 55.159 54.840 -0.359 0.000 0.747 100 L CB -0.459 41.254 42.059 -0.577 0.000 0.903 100 L HN 0.160 nan 8.230 nan 0.000 0.435 101 L N -0.448 120.716 121.223 -0.097 0.000 2.046 101 L HA -0.136 4.236 4.340 0.052 0.000 0.208 101 L C 2.571 179.450 176.870 0.015 0.000 1.077 101 L CA 1.689 56.496 54.840 -0.055 0.000 0.747 101 L CB -0.582 41.407 42.059 -0.116 0.000 0.896 101 L HN 0.056 nan 8.230 nan 0.000 0.432 102 S N -1.227 114.492 115.700 0.031 0.000 2.359 102 S HA -0.282 4.220 4.470 0.052 0.000 0.224 102 S C 1.930 176.604 174.600 0.123 0.000 1.035 102 S CA 1.487 59.729 58.200 0.069 0.000 1.018 102 S CB -0.580 62.656 63.200 0.061 0.000 0.876 102 S HN 0.783 nan 8.310 nan 0.000 0.448 103 H N 0.711 119.805 119.070 0.039 0.000 2.290 103 H HA -0.107 4.480 4.556 0.051 0.000 0.298 103 H C 2.189 177.569 175.328 0.087 0.000 1.087 103 H CA 2.036 58.130 56.048 0.077 0.000 1.291 103 H CB -0.832 28.980 29.762 0.083 0.000 1.369 103 H HN 0.396 nan 8.280 nan 0.000 0.492 104 C N 0.246 119.588 119.300 0.070 0.000 2.422 104 C HA -0.075 4.417 4.460 0.052 0.000 0.279 104 C C 3.023 177.993 174.990 -0.033 0.000 1.305 104 C CA 0.850 59.863 59.018 -0.009 0.000 1.757 104 C CB -1.198 26.591 27.740 0.082 0.000 1.962 104 C HN 0.555 nan 8.230 nan 0.000 0.499 105 L N 0.037 121.275 121.223 0.026 0.000 2.056 105 L HA -0.130 4.242 4.340 0.052 0.000 0.207 105 L C 2.581 179.480 176.870 0.049 0.000 1.078 105 L CA 1.309 56.196 54.840 0.077 0.000 0.749 105 L CB -0.463 41.675 42.059 0.133 0.000 0.901 105 L HN 0.388 nan 8.230 nan 0.000 0.433 106 L N -1.178 120.062 121.223 0.028 0.000 2.017 106 L HA -0.207 4.164 4.340 0.052 0.000 0.208 106 L C 2.538 179.247 176.870 -0.270 0.000 1.073 106 L CA 0.943 55.779 54.840 -0.006 0.000 0.745 106 L CB -0.573 41.551 42.059 0.109 0.000 0.894 106 L HN 0.045 nan 8.230 nan 0.000 0.432 107 V N -0.347 119.381 119.914 -0.311 0.000 2.282 107 V HA -0.336 3.816 4.120 0.052 0.000 0.249 107 V C 2.558 178.459 176.094 -0.321 0.000 1.057 107 V CA 2.499 64.581 62.300 -0.364 0.000 1.032 107 V CB -0.926 30.690 31.823 -0.345 0.000 0.645 107 V HN 0.510 nan 8.190 nan 0.000 0.447 108 T N 0.269 114.697 114.554 -0.210 0.000 2.746 108 T HA -0.099 4.282 4.350 0.052 0.000 0.267 108 T C 1.865 176.425 174.700 -0.234 0.000 1.039 108 T CA 1.459 63.453 62.100 -0.177 0.000 1.142 108 T CB -0.276 68.547 68.868 -0.075 0.000 0.866 108 T HN 0.318 nan 8.240 nan 0.000 0.444 109 L N 0.751 121.845 121.223 -0.215 0.000 2.093 109 L HA -0.036 4.335 4.340 0.052 0.000 0.208 109 L C 3.083 179.663 176.870 -0.482 0.000 1.085 109 L CA 1.060 55.774 54.840 -0.210 0.000 0.755 109 L CB -0.725 41.342 42.059 0.013 0.000 0.904 109 L HN 0.234 nan 8.230 nan 0.000 0.435 110 A N 0.319 122.559 122.820 -0.967 0.000 1.908 110 A HA -0.213 4.138 4.320 0.052 0.000 0.218 110 A C 2.468 179.735 177.584 -0.529 0.000 1.181 110 A CA 1.909 53.235 52.037 -1.185 0.000 0.627 110 A CB -0.721 17.564 19.000 -1.193 0.000 0.818 110 A HN 0.406 nan 8.150 nan 0.000 0.445 111 A N -2.177 120.374 122.820 -0.449 0.000 2.119 111 A HA -0.079 4.272 4.320 0.052 0.000 0.217 111 A C 1.859 179.160 177.584 -0.473 0.000 1.153 111 A CA 1.309 53.098 52.037 -0.415 0.000 0.692 111 A CB -0.602 18.146 19.000 -0.420 0.000 0.799 111 A HN 0.700 nan 8.150 nan 0.000 0.458 112 H N -1.469 117.389 119.070 -0.353 0.000 2.750 112 H HA 0.299 4.886 4.556 0.051 0.000 0.263 112 H C -0.089 175.133 175.328 -0.176 0.000 0.964 112 H CA 0.249 56.103 56.048 -0.324 0.000 1.205 112 H CB 0.457 29.865 29.762 -0.589 0.000 1.454 112 H HN 0.282 nan 8.280 nan 0.000 0.503 113 L N 3.180 124.376 121.223 -0.045 0.000 2.709 113 L HA 0.205 4.576 4.340 0.052 0.000 0.236 113 L C -1.711 175.183 176.870 0.040 0.000 1.266 113 L CA -1.336 53.518 54.840 0.024 0.000 0.987 113 L CB 1.036 43.147 42.059 0.086 0.000 1.306 113 L HN -0.078 nan 8.230 nan 0.000 0.467 114 P HA -0.252 nan 4.420 nan 0.000 0.215 114 P C 1.510 178.848 177.300 0.064 0.000 1.163 114 P CA 1.828 64.942 63.100 0.023 0.000 0.894 114 P CB 0.472 32.170 31.700 -0.004 0.000 0.791 115 A N -0.218 122.633 122.820 0.052 0.000 1.930 115 A HA -0.166 4.185 4.320 0.052 0.000 0.217 115 A C 2.070 179.697 177.584 0.071 0.000 1.175 115 A CA 1.708 53.777 52.037 0.053 0.000 0.627 115 A CB -1.051 17.971 19.000 0.036 0.000 0.815 115 A HN 0.158 nan 8.150 nan 0.000 0.443 116 E N -1.303 118.952 120.200 0.092 0.000 2.230 116 E HA 0.071 4.452 4.350 0.052 0.000 0.192 116 E C 0.385 177.075 176.600 0.150 0.000 0.987 116 E CA 0.127 56.588 56.400 0.103 0.000 0.841 116 E CB -0.189 29.573 29.700 0.104 0.000 0.783 116 E HN 0.545 nan 8.360 nan 0.000 0.481 117 F N 2.155 122.116 119.950 0.018 0.000 2.666 117 F HA 0.128 4.686 4.527 0.051 0.000 0.362 117 F C 0.196 176.024 175.800 0.046 0.000 1.190 117 F CA 0.077 58.090 58.000 0.022 0.000 1.328 117 F CB -0.296 38.691 39.000 -0.021 0.000 1.682 117 F HN -0.232 nan 8.300 nan 0.000 0.623 118 T N 3.105 117.621 114.554 -0.064 0.000 2.754 118 T HA 0.109 4.490 4.350 0.052 0.000 0.286 118 T C -1.158 173.468 174.700 -0.123 0.000 0.997 118 T CA -0.992 61.079 62.100 -0.049 0.000 0.982 118 T CB 1.238 70.087 68.868 -0.032 0.000 1.027 118 T HN 0.149 nan 8.240 nan 0.000 0.529 119 P HA -0.085 nan 4.420 nan 0.000 0.214 119 P C 1.225 178.453 177.300 -0.120 0.000 1.163 119 P CA 1.284 64.334 63.100 -0.083 0.000 0.889 119 P CB -0.065 31.604 31.700 -0.053 0.000 0.790 120 A N -0.861 121.906 122.820 -0.088 0.000 1.930 120 A HA -0.133 4.219 4.320 0.052 0.000 0.217 120 A C 2.340 179.876 177.584 -0.080 0.000 1.175 120 A CA 1.632 53.624 52.037 -0.075 0.000 0.627 120 A CB -1.651 17.320 19.000 -0.047 0.000 0.815 120 A HN 0.034 nan 8.150 nan 0.000 0.443 121 V N -0.556 119.296 119.914 -0.102 0.000 2.307 121 V HA -0.286 3.865 4.120 0.052 0.000 0.245 121 V C 2.417 178.425 176.094 -0.144 0.000 1.045 121 V CA 2.212 64.451 62.300 -0.102 0.000 1.024 121 V CB -1.031 30.740 31.823 -0.087 0.000 0.651 121 V HN 0.870 nan 8.190 nan 0.000 0.449 122 H N 0.228 118.986 119.070 -0.521 0.000 2.353 122 H HA -0.214 4.374 4.556 0.054 0.000 0.298 122 H C 2.219 177.436 175.328 -0.185 0.000 1.103 122 H CA 1.522 57.195 56.048 -0.625 0.000 1.293 122 H CB 0.091 29.348 29.762 -0.843 0.000 1.372 122 H HN 0.423 nan 8.280 nan 0.000 0.501 123 A N 0.106 122.877 122.820 -0.082 0.000 1.902 123 A HA -0.157 4.195 4.320 0.052 0.000 0.217 123 A C 2.606 180.195 177.584 0.009 0.000 1.181 123 A CA 1.680 53.676 52.037 -0.068 0.000 0.623 123 A CB -0.728 18.199 19.000 -0.122 0.000 0.818 123 A HN 0.498 nan 8.150 nan 0.000 0.443 124 S N -0.074 115.633 115.700 0.012 0.000 2.356 124 S HA -0.104 4.397 4.470 0.052 0.000 0.223 124 S C 1.845 176.509 174.600 0.107 0.000 1.032 124 S CA 1.473 59.699 58.200 0.044 0.000 1.005 124 S CB -0.500 62.711 63.200 0.018 0.000 0.867 124 S HN 0.491 nan 8.310 nan 0.000 0.449 125 L N 1.227 122.530 121.223 0.133 0.000 2.012 125 L HA -0.206 4.165 4.340 0.052 0.000 0.210 125 L C 2.402 179.420 176.870 0.246 0.000 1.073 125 L CA 1.647 56.621 54.840 0.223 0.000 0.748 125 L CB -0.612 41.605 42.059 0.264 0.000 0.891 125 L HN 0.272 nan 8.230 nan 0.000 0.431 126 D N 0.026 120.553 120.400 0.212 0.000 2.104 126 D HA -0.206 4.465 4.640 0.052 0.000 0.194 126 D C 2.166 178.536 176.300 0.116 0.000 0.994 126 D CA 1.442 55.548 54.000 0.177 0.000 0.830 126 D CB 0.114 41.024 40.800 0.183 0.000 0.959 126 D HN 0.122 nan 8.370 nan 0.000 0.452 127 K N -0.832 119.628 120.400 0.100 0.000 2.063 127 K HA -0.157 4.194 4.320 0.052 0.000 0.208 127 K C 2.117 178.773 176.600 0.093 0.000 1.048 127 K CA 1.155 57.485 56.287 0.072 0.000 0.928 127 K CB -0.388 32.147 32.500 0.058 0.000 0.713 127 K HN 0.250 nan 8.250 nan 0.000 0.442 128 F N 1.642 121.587 119.950 -0.008 0.000 2.186 128 F HA -0.088 4.462 4.527 0.037 0.000 0.299 128 F C 1.632 177.405 175.800 -0.045 0.000 1.090 128 F CA 1.089 59.070 58.000 -0.032 0.000 1.307 128 F CB -0.105 38.873 39.000 -0.035 0.000 1.019 128 F HN -0.130 nan 8.300 nan 0.000 0.489 129 L N 0.060 121.224 121.223 -0.098 0.000 2.141 129 L HA -0.099 4.273 4.340 0.052 0.000 0.209 129 L C 2.753 179.500 176.870 -0.205 0.000 1.094 129 L CA 1.006 55.712 54.840 -0.223 0.000 0.763 129 L CB -1.094 40.954 42.059 -0.018 0.000 0.908 129 L HN 0.250 nan 8.230 nan 0.000 0.437 130 A N -0.924 121.821 122.820 -0.126 0.000 1.929 130 A HA -0.176 4.175 4.320 0.052 0.000 0.216 130 A C 2.539 180.017 177.584 -0.177 0.000 1.176 130 A CA 1.689 53.656 52.037 -0.116 0.000 0.628 130 A CB -0.556 18.405 19.000 -0.065 0.000 0.816 130 A HN 0.349 nan 8.150 nan 0.000 0.444 131 S N -0.389 115.194 115.700 -0.196 0.000 2.355 131 S HA -0.131 4.371 4.470 0.052 0.000 0.222 131 S C 1.923 176.347 174.600 -0.294 0.000 1.031 131 S CA 1.686 59.761 58.200 -0.209 0.000 0.993 131 S CB -0.567 62.550 63.200 -0.139 0.000 0.859 131 S HN 0.272 nan 8.310 nan 0.000 0.453 132 V N 1.638 121.285 119.914 -0.445 0.000 2.332 132 V HA -0.155 3.997 4.120 0.052 0.000 0.248 132 V C 2.775 178.666 176.094 -0.339 0.000 1.055 132 V CA 2.287 64.326 62.300 -0.436 0.000 1.038 132 V CB -1.048 30.419 31.823 -0.593 0.000 0.651 132 V HN 0.526 nan 8.190 nan 0.000 0.450 133 S N -0.602 114.911 115.700 -0.312 0.000 2.356 133 S HA -0.198 4.304 4.470 0.052 0.000 0.223 133 S C 2.081 176.375 174.600 -0.511 0.000 1.032 133 S CA 1.919 59.881 58.200 -0.396 0.000 1.005 133 S CB -0.422 62.630 63.200 -0.245 0.000 0.867 133 S HN 0.696 nan 8.310 nan 0.000 0.449 134 T N 2.073 116.413 114.554 -0.356 0.000 2.720 134 T HA -0.076 4.305 4.350 0.052 0.000 0.268 134 T C 1.909 176.418 174.700 -0.318 0.000 1.037 134 T CA 1.223 63.127 62.100 -0.326 0.000 1.144 134 T CB -0.451 68.285 68.868 -0.219 0.000 0.864 134 T HN 0.165 nan 8.240 nan 0.000 0.444 135 V N 1.523 121.273 119.914 -0.273 0.000 2.295 135 V HA -0.120 4.032 4.120 0.052 0.000 0.246 135 V C 2.478 178.415 176.094 -0.262 0.000 1.049 135 V CA 1.465 63.632 62.300 -0.222 0.000 1.024 135 V CB -0.655 31.059 31.823 -0.181 0.000 0.648 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N 0.593 121.603 121.223 -0.355 0.000 2.127 136 L HA -0.147 4.225 4.340 0.052 0.000 0.211 136 L C 2.311 178.928 176.870 -0.423 0.000 1.089 136 L CA 2.019 56.635 54.840 -0.374 0.000 0.757 136 L CB -0.870 40.908 42.059 -0.468 0.000 0.899 136 L HN 0.591 nan 8.230 nan 0.000 0.434 137 T N -5.045 109.115 114.554 -0.656 0.000 3.105 137 T HA 0.038 4.419 4.350 0.052 0.000 0.253 137 T C 1.700 176.149 174.700 -0.418 0.000 1.047 137 T CA 0.374 61.953 62.100 -0.869 0.000 0.944 137 T CB 0.076 68.252 68.868 -1.154 0.000 1.016 137 T HN 0.324 nan 8.240 nan 0.000 0.544 138 S N 1.780 117.333 115.700 -0.244 0.000 2.474 138 S HA 0.009 4.511 4.470 0.052 0.000 0.235 138 S C 1.446 176.025 174.600 -0.035 0.000 0.997 138 S CA 0.242 58.362 58.200 -0.134 0.000 0.949 138 S CB -0.463 62.667 63.200 -0.117 0.000 0.766 138 S HN 0.606 nan 8.310 nan 0.000 0.517 139 K N -0.221 120.195 120.400 0.027 0.000 2.440 139 K HA 0.291 4.642 4.320 0.052 0.000 0.206 139 K C 0.401 177.076 176.600 0.125 0.000 1.025 139 K CA -0.249 56.068 56.287 0.050 0.000 1.135 139 K CB -0.058 32.433 32.500 -0.016 0.000 0.856 139 K HN 0.441 nan 8.250 nan 0.000 0.502 140 Y N 1.918 122.172 120.300 -0.077 0.000 2.224 140 Y HA -0.242 4.337 4.550 0.049 0.000 0.289 140 Y C 1.177 177.075 175.900 -0.002 0.000 1.146 140 Y CA 0.618 58.691 58.100 -0.045 0.000 1.182 140 Y CB 0.275 38.709 38.460 -0.043 0.000 0.983 140 Y HN 0.180 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.587 120.500 0.146 0.000 2.786 141 R HA 0.000 4.371 4.340 0.052 0.000 0.208 141 R CA 0.000 56.153 56.100 0.089 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535