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 1qi8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 2.749 123.984 121.223 0.020 0.000 2.305 2 L HA 0.499 4.846 4.340 0.011 0.000 0.281 2 L C 0.973 177.854 176.870 0.018 0.000 1.085 2 L CA -0.196 54.663 54.840 0.032 0.000 0.813 2 L CB 1.595 43.690 42.059 0.061 0.000 1.157 2 L HN 0.944 nan 8.230 nan 0.000 0.436 3 S N 2.709 118.416 115.700 0.012 0.000 2.645 3 S HA 0.390 4.867 4.470 0.011 0.000 0.266 3 S C -1.938 172.664 174.600 0.003 0.000 1.258 3 S CA -1.174 57.029 58.200 0.005 0.000 0.990 3 S CB 1.210 64.410 63.200 0.000 0.000 0.967 3 S HN 0.384 nan 8.310 nan 0.000 0.556 4 P HA -0.002 nan 4.420 nan 0.000 0.216 4 P C 1.559 178.855 177.300 -0.007 0.000 1.153 4 P CA 1.836 64.934 63.100 -0.003 0.000 0.848 4 P CB -0.259 31.439 31.700 -0.003 0.000 0.787 5 A N -0.043 122.773 122.820 -0.007 0.000 1.902 5 A HA -0.221 4.106 4.320 0.011 0.000 0.217 5 A C 2.010 179.587 177.584 -0.012 0.000 1.181 5 A CA 1.970 54.001 52.037 -0.009 0.000 0.623 5 A CB -1.411 17.583 19.000 -0.009 0.000 0.818 5 A HN 0.097 nan 8.150 nan 0.000 0.443 6 D N -0.012 120.384 120.400 -0.007 0.000 2.104 6 D HA -0.153 4.494 4.640 0.011 0.000 0.194 6 D C 1.888 178.172 176.300 -0.028 0.000 0.994 6 D CA 1.522 55.518 54.000 -0.007 0.000 0.830 6 D CB -0.297 40.512 40.800 0.015 0.000 0.959 6 D HN 0.505 nan 8.370 nan 0.000 0.452 7 K N 0.104 120.488 120.400 -0.026 0.000 2.063 7 K HA -0.093 4.234 4.320 0.011 0.000 0.208 7 K C 2.219 178.782 176.600 -0.060 0.000 1.048 7 K CA 1.308 57.565 56.287 -0.051 0.000 0.928 7 K CB -0.197 32.286 32.500 -0.028 0.000 0.713 7 K HN 0.055 nan 8.250 nan 0.000 0.442 8 T N 1.351 115.884 114.554 -0.036 0.000 2.746 8 T HA -0.091 4.266 4.350 0.011 0.000 0.267 8 T C 1.545 176.228 174.700 -0.027 0.000 1.039 8 T CA 1.276 63.359 62.100 -0.028 0.000 1.142 8 T CB -0.230 68.629 68.868 -0.016 0.000 0.866 8 T HN 0.198 nan 8.240 nan 0.000 0.444 9 N N 0.917 119.600 118.700 -0.028 0.000 2.120 9 N HA -0.053 4.694 4.740 0.011 0.000 0.188 9 N C 1.967 177.461 175.510 -0.027 0.000 1.024 9 N CA 0.746 53.784 53.050 -0.020 0.000 0.852 9 N CB -0.718 37.759 38.487 -0.017 0.000 1.003 9 N HN 0.214 nan 8.380 nan 0.000 0.424 10 V N 1.475 121.336 119.914 -0.087 0.000 2.358 10 V HA -0.171 3.956 4.120 0.011 0.000 0.246 10 V C 2.163 178.198 176.094 -0.098 0.000 1.047 10 V CA 1.428 63.626 62.300 -0.170 0.000 1.035 10 V CB -0.368 31.174 31.823 -0.467 0.000 0.658 10 V HN 0.281 nan 8.190 nan 0.000 0.452 11 K N 0.191 120.536 120.400 -0.092 0.000 2.097 11 K HA -0.128 4.199 4.320 0.011 0.000 0.206 11 K C 2.290 178.914 176.600 0.040 0.000 1.049 11 K CA 1.435 57.709 56.287 -0.021 0.000 0.933 11 K CB -0.376 32.101 32.500 -0.038 0.000 0.717 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.372 124.209 122.820 0.028 0.000 1.873 12 A HA -0.094 4.233 4.320 0.011 0.000 0.215 12 A C 2.356 179.982 177.584 0.069 0.000 1.186 12 A CA 1.803 53.864 52.037 0.040 0.000 0.616 12 A CB -0.685 18.331 19.000 0.026 0.000 0.823 12 A HN 0.325 nan 8.150 nan 0.000 0.442 13 A N -1.741 121.134 122.820 0.092 0.000 1.898 13 A HA -0.160 4.167 4.320 0.011 0.000 0.216 13 A C 2.147 179.836 177.584 0.176 0.000 1.181 13 A CA 1.247 53.365 52.037 0.135 0.000 0.620 13 A CB -0.849 18.249 19.000 0.162 0.000 0.819 13 A HN 0.818 nan 8.150 nan 0.000 0.442 14 W N 0.703 121.999 121.300 -0.006 0.000 2.402 14 W HA -0.105 4.562 4.660 0.012 0.000 0.286 14 W C 2.089 178.615 176.519 0.011 0.000 1.221 14 W CA 1.209 58.557 57.345 0.006 0.000 1.257 14 W CB -0.244 29.191 29.460 -0.042 0.000 1.120 14 W HN 0.417 nan 8.180 nan 0.000 0.551 15 G N 0.767 109.633 108.800 0.111 0.000 2.422 15 G HA2 -0.310 3.656 3.960 0.011 0.000 0.218 15 G HA3 -0.310 3.656 3.960 0.011 0.000 0.218 15 G C 1.411 176.291 174.900 -0.034 0.000 1.146 15 G CA 0.975 46.089 45.100 0.024 0.000 0.769 15 G HN 0.104 nan 8.290 nan 0.000 0.547 16 K N -0.233 120.161 120.400 -0.011 0.000 2.432 16 K HA 0.210 4.537 4.320 0.011 0.000 0.196 16 K C 2.380 178.956 176.600 -0.040 0.000 1.038 16 K CA 0.030 56.313 56.287 -0.007 0.000 0.986 16 K CB -0.004 32.516 32.500 0.033 0.000 0.782 16 K HN 0.208 nan 8.250 nan 0.000 0.485 17 V N -0.276 119.546 119.914 -0.154 0.000 2.379 17 V HA -0.065 4.062 4.120 0.011 0.000 0.245 17 V C 1.604 177.515 176.094 -0.305 0.000 1.044 17 V CA 1.491 63.623 62.300 -0.280 0.000 1.036 17 V CB -0.938 30.479 31.823 -0.678 0.000 0.664 17 V HN 0.629 nan 8.190 nan 0.000 0.453 18 G N 0.386 108.995 108.800 -0.317 0.000 2.651 18 G HA2 -0.370 3.597 3.960 0.011 0.000 0.315 18 G HA3 -0.370 3.597 3.960 0.011 0.000 0.315 18 G C 1.114 175.832 174.900 -0.304 0.000 1.258 18 G CA 0.728 45.684 45.100 -0.241 0.000 1.002 18 G HN 1.138 nan 8.290 nan 0.000 0.551 19 A N -1.143 121.482 122.820 -0.326 0.000 2.209 19 A HA 0.182 4.509 4.320 0.011 0.000 0.212 19 A C 1.705 178.977 177.584 -0.520 0.000 1.158 19 A CA 1.814 53.626 52.037 -0.375 0.000 0.742 19 A CB -0.428 18.343 19.000 -0.382 0.000 0.790 19 A HN 0.702 nan 8.150 nan 0.000 0.472 20 H N -0.776 118.021 119.070 -0.455 0.000 2.539 20 H HA 0.265 4.828 4.556 0.011 0.000 0.267 20 H C 2.218 177.061 175.328 -0.808 0.000 0.982 20 H CA 0.582 56.209 56.048 -0.701 0.000 1.146 20 H CB -0.103 28.965 29.762 -1.157 0.000 1.382 20 H HN 0.556 nan 8.280 nan 0.000 0.577 21 A N 0.975 123.505 122.820 -0.484 0.000 1.892 21 A HA -0.169 4.158 4.320 0.011 0.000 0.218 21 A C 2.778 180.296 177.584 -0.109 0.000 1.188 21 A CA 1.799 53.626 52.037 -0.350 0.000 0.631 21 A CB -1.111 17.740 19.000 -0.247 0.000 0.822 21 A HN 0.461 nan 8.150 nan 0.000 0.447 22 G N -0.888 107.865 108.800 -0.078 0.000 2.422 22 G HA2 -0.239 3.728 3.960 0.011 0.000 0.218 22 G HA3 -0.239 3.728 3.960 0.011 0.000 0.218 22 G C 1.476 176.385 174.900 0.016 0.000 1.146 22 G CA 1.108 46.211 45.100 0.006 0.000 0.769 22 G HN 0.692 nan 8.290 nan 0.000 0.547 23 E N -0.770 119.404 120.200 -0.045 0.000 2.077 23 E HA -0.156 4.201 4.350 0.011 0.000 0.193 23 E C 2.116 178.819 176.600 0.172 0.000 0.989 23 E CA 0.757 57.176 56.400 0.032 0.000 0.800 23 E CB -0.157 29.539 29.700 -0.007 0.000 0.746 23 E HN 0.472 nan 8.360 nan 0.000 0.452 24 Y N 0.060 120.328 120.300 -0.053 0.000 2.200 24 Y HA 0.018 4.574 4.550 0.011 0.000 0.290 24 Y C 2.484 178.414 175.900 0.051 0.000 1.137 24 Y CA 1.048 59.115 58.100 -0.056 0.000 1.163 24 Y CB -1.227 37.162 38.460 -0.119 0.000 0.988 24 Y HN 0.171 nan 8.280 nan 0.000 0.518 25 G N -0.261 108.697 108.800 0.264 0.000 2.440 25 G HA2 -0.228 3.738 3.960 0.011 0.000 0.218 25 G HA3 -0.228 3.738 3.960 0.011 0.000 0.218 25 G C 1.959 177.024 174.900 0.274 0.000 1.154 25 G CA 1.295 46.559 45.100 0.274 0.000 0.767 25 G HN 0.451 nan 8.290 nan 0.000 0.552 26 A N 0.508 123.448 122.820 0.200 0.000 1.930 26 A HA 0.020 4.346 4.320 0.011 0.000 0.217 26 A C 2.146 179.829 177.584 0.165 0.000 1.175 26 A CA 1.935 54.072 52.037 0.167 0.000 0.627 26 A CB -0.410 18.646 19.000 0.095 0.000 0.815 26 A HN 0.481 nan 8.150 nan 0.000 0.443 27 E N -0.088 120.204 120.200 0.155 0.000 2.106 27 E HA -0.102 4.255 4.350 0.011 0.000 0.192 27 E C 2.080 178.720 176.600 0.066 0.000 0.984 27 E CA 0.909 57.385 56.400 0.126 0.000 0.806 27 E CB -0.225 29.558 29.700 0.138 0.000 0.750 27 E HN 0.543 nan 8.360 nan 0.000 0.458 28 A N 0.072 122.927 122.820 0.058 0.000 1.902 28 A HA -0.175 4.152 4.320 0.011 0.000 0.217 28 A C 1.850 179.334 177.584 -0.168 0.000 1.181 28 A CA 1.257 53.265 52.037 -0.049 0.000 0.623 28 A CB -0.836 18.140 19.000 -0.041 0.000 0.818 28 A HN 0.408 nan 8.150 nan 0.000 0.443 29 Y N -0.247 119.944 120.300 -0.181 0.000 2.200 29 Y HA -0.179 4.377 4.550 0.010 0.000 0.290 29 Y C 2.502 178.067 175.900 -0.558 0.000 1.137 29 Y CA 1.833 59.642 58.100 -0.485 0.000 1.163 29 Y CB -0.214 37.970 38.460 -0.460 0.000 0.988 29 Y HN 0.541 nan 8.280 nan 0.000 0.518 30 E N 0.384 120.574 120.200 -0.018 0.000 2.085 30 E HA -0.258 4.099 4.350 0.011 0.000 0.194 30 E C 2.212 178.840 176.600 0.046 0.000 0.994 30 E CA 1.353 57.820 56.400 0.111 0.000 0.801 30 E CB -0.059 29.753 29.700 0.188 0.000 0.743 30 E HN 0.400 nan 8.360 nan 0.000 0.453 31 R N -0.079 120.411 120.500 -0.016 0.000 2.081 31 R HA -0.132 4.215 4.340 0.011 0.000 0.235 31 R C 2.566 178.854 176.300 -0.021 0.000 1.131 31 R CA 1.825 57.909 56.100 -0.026 0.000 0.960 31 R CB -0.342 29.928 30.300 -0.049 0.000 0.856 31 R HN 0.347 nan 8.270 nan 0.000 0.436 32 M N -0.070 119.481 119.600 -0.082 0.000 2.175 32 M HA -0.137 4.350 4.480 0.011 0.000 0.264 32 M C 1.269 177.643 176.300 0.123 0.000 1.063 32 M CA 1.640 56.961 55.300 0.036 0.000 1.119 32 M CB 0.049 32.512 32.600 -0.228 0.000 1.377 32 M HN 0.022 nan 8.290 nan 0.000 0.415 33 F N 0.458 120.475 119.950 0.112 0.000 2.216 33 F HA -0.137 4.396 4.527 0.010 0.000 0.300 33 F C 2.013 177.852 175.800 0.064 0.000 1.085 33 F CA 1.092 59.154 58.000 0.103 0.000 1.326 33 F CB -0.983 38.065 39.000 0.080 0.000 1.027 33 F HN 0.152 nan 8.300 nan 0.000 0.497 34 L N -1.622 119.718 121.223 0.194 0.000 2.127 34 L HA -0.106 4.240 4.340 0.011 0.000 0.203 34 L C 2.393 179.241 176.870 -0.037 0.000 1.080 34 L CA 0.953 55.837 54.840 0.073 0.000 0.768 34 L CB -0.640 41.443 42.059 0.039 0.000 0.924 34 L HN -0.022 nan 8.230 nan 0.000 0.444 35 S N -0.727 114.880 115.700 -0.155 0.000 2.414 35 S HA 0.038 4.515 4.470 0.011 0.000 0.227 35 S C 0.240 174.412 174.600 -0.714 0.000 1.022 35 S CA 0.822 58.723 58.200 -0.499 0.000 0.958 35 S CB 0.064 62.777 63.200 -0.811 0.000 0.797 35 S HN 0.174 nan 8.310 nan 0.000 0.493 36 F N 0.963 120.967 119.950 0.090 0.000 2.660 36 F HA 0.387 4.921 4.527 0.011 0.000 0.352 36 F C -2.225 173.660 175.800 0.141 0.000 1.257 36 F CA -2.410 55.648 58.000 0.098 0.000 1.200 36 F CB 1.212 40.262 39.000 0.084 0.000 1.473 36 F HN -0.053 nan 8.300 nan 0.000 0.561 37 P HA -0.135 nan 4.420 nan 0.000 0.222 37 P C 1.667 179.091 177.300 0.206 0.000 1.147 37 P CA 1.394 64.611 63.100 0.196 0.000 0.790 37 P CB -0.216 31.552 31.700 0.114 0.000 0.780 38 T N -3.045 111.636 114.554 0.210 0.000 2.977 38 T HA -0.132 4.224 4.350 0.011 0.000 0.271 38 T C 1.646 176.494 174.700 0.247 0.000 1.105 38 T CA 1.832 64.040 62.100 0.180 0.000 1.116 38 T CB -1.752 67.211 68.868 0.159 0.000 0.878 38 T HN 0.254 nan 8.240 nan 0.000 0.509 39 T N -0.220 114.548 114.554 0.357 0.000 3.007 39 T HA 0.078 4.434 4.350 0.011 0.000 0.270 39 T C 1.719 176.787 174.700 0.613 0.000 1.107 39 T CA 0.494 62.899 62.100 0.509 0.000 1.118 39 T CB -0.451 68.694 68.868 0.462 0.000 0.889 39 T HN 0.445 nan 8.240 nan 0.000 0.506 40 K N 1.339 121.981 120.400 0.403 0.000 2.439 40 K HA -0.029 4.298 4.320 0.011 0.000 0.197 40 K C 2.497 179.187 176.600 0.151 0.000 1.041 40 K CA 1.379 57.788 56.287 0.203 0.000 0.970 40 K CB -0.330 32.187 32.500 0.029 0.000 0.773 40 K HN 0.679 nan 8.250 nan 0.000 0.479 41 T N -1.906 112.692 114.554 0.073 0.000 3.007 41 T HA -0.140 4.217 4.350 0.011 0.000 0.270 41 T C 1.436 175.969 174.700 -0.278 0.000 1.107 41 T CA 0.846 62.864 62.100 -0.136 0.000 1.118 41 T CB -0.276 68.425 68.868 -0.280 0.000 0.889 41 T HN 0.180 nan 8.240 nan 0.000 0.506 42 Y N -0.091 120.247 120.300 0.064 0.000 2.466 42 Y HA 0.433 4.988 4.550 0.009 0.000 0.272 42 Y C 0.420 176.045 175.900 -0.457 0.000 1.169 42 Y CA -0.882 57.114 58.100 -0.174 0.000 1.285 42 Y CB 0.081 38.397 38.460 -0.240 0.000 1.078 42 Y HN 0.239 nan 8.280 nan 0.000 0.523 43 F N 0.454 120.446 119.950 0.071 0.000 2.761 43 F HA 0.338 4.873 4.527 0.014 0.000 0.367 43 F C -1.789 174.010 175.800 -0.002 0.000 1.386 43 F CA -2.032 55.910 58.000 -0.096 0.000 1.177 43 F CB 0.655 39.450 39.000 -0.342 0.000 1.092 43 F HN -0.107 nan 8.300 nan 0.000 0.517 44 P HA -0.153 nan 4.420 nan 0.000 0.229 44 P C 1.083 178.528 177.300 0.241 0.000 1.160 44 P CA 1.378 64.575 63.100 0.162 0.000 0.777 44 P CB -0.119 31.633 31.700 0.086 0.000 0.814 45 H N -2.838 116.313 119.070 0.135 0.000 2.539 45 H HA 0.208 4.771 4.556 0.012 0.000 0.267 45 H C -0.076 175.484 175.328 0.388 0.000 0.982 45 H CA -0.705 55.466 56.048 0.206 0.000 1.146 45 H CB -0.851 29.020 29.762 0.182 0.000 1.382 45 H HN -0.002 nan 8.280 nan 0.000 0.577 46 F N 2.155 122.002 119.950 -0.172 0.000 2.422 46 F HA 0.223 4.759 4.527 0.014 0.000 0.333 46 F C 0.386 176.131 175.800 -0.091 0.000 1.095 46 F CA -1.747 56.151 58.000 -0.171 0.000 1.038 46 F CB 1.411 40.322 39.000 -0.149 0.000 1.156 46 F HN -0.017 nan 8.300 nan 0.000 0.483 47 D N 3.700 124.057 120.400 -0.071 0.000 2.338 47 D HA 0.130 4.776 4.640 0.011 0.000 0.255 47 D C 0.414 176.690 176.300 -0.040 0.000 1.237 47 D CA 0.262 54.229 54.000 -0.054 0.000 0.883 47 D CB 0.492 41.236 40.800 -0.094 0.000 1.087 47 D HN 0.514 nan 8.370 nan 0.000 0.485 48 L N 2.715 123.926 121.223 -0.020 0.000 2.629 48 L HA 0.078 4.425 4.340 0.011 0.000 0.230 48 L C 1.034 177.916 176.870 0.020 0.000 1.151 48 L CA -0.278 54.541 54.840 -0.034 0.000 0.924 48 L CB -0.372 41.582 42.059 -0.176 0.000 1.137 48 L HN 0.305 nan 8.230 nan 0.000 0.457 49 S N -1.830 113.881 115.700 0.018 0.000 2.579 49 S HA 0.010 4.487 4.470 0.011 0.000 0.275 49 S C 0.094 174.744 174.600 0.083 0.000 1.345 49 S CA -0.540 57.693 58.200 0.055 0.000 1.031 49 S CB 0.478 63.699 63.200 0.035 0.000 0.892 49 S HN 0.324 nan 8.310 nan 0.000 0.529 50 H N 1.031 120.121 119.070 0.034 0.000 3.125 50 H HA 0.352 4.914 4.556 0.011 0.000 0.310 50 H C 1.575 176.918 175.328 0.027 0.000 0.980 50 H CA 1.554 57.626 56.048 0.041 0.000 1.422 50 H CB -0.431 29.352 29.762 0.036 0.000 1.432 50 H HN 1.246 nan 8.280 nan 0.000 0.577 51 G N 3.416 111.924 108.800 -0.487 0.000 2.143 51 G HA2 -0.315 3.652 3.960 0.011 0.000 0.249 51 G HA3 -0.315 3.652 3.960 0.011 0.000 0.249 51 G C 0.399 175.194 174.900 -0.174 0.000 0.981 51 G CA 0.479 45.347 45.100 -0.386 0.000 0.665 51 G HN 1.113 nan 8.290 nan 0.000 0.528 52 S N -0.288 115.339 115.700 -0.121 0.000 2.568 52 S HA 0.621 5.098 4.470 0.011 0.000 0.282 52 S C 1.828 176.352 174.600 -0.126 0.000 1.338 52 S CA 0.574 58.707 58.200 -0.112 0.000 1.045 52 S CB 1.641 64.775 63.200 -0.111 0.000 0.873 52 S HN 1.761 nan 8.310 nan 0.000 0.516 53 A N 2.438 125.179 122.820 -0.132 0.000 1.972 53 A HA -0.097 4.230 4.320 0.011 0.000 0.219 53 A C 2.311 179.790 177.584 -0.175 0.000 1.169 53 A CA 1.642 53.603 52.037 -0.126 0.000 0.635 53 A CB -0.945 17.990 19.000 -0.110 0.000 0.810 53 A HN 0.949 nan 8.150 nan 0.000 0.446 54 Q N -0.649 118.971 119.800 -0.300 0.000 2.050 54 Q HA -0.110 4.237 4.340 0.011 0.000 0.202 54 Q C 2.106 177.936 176.000 -0.283 0.000 0.980 54 Q CA 1.741 57.230 55.803 -0.525 0.000 0.840 54 Q CB -0.297 27.709 28.738 -1.220 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.424 55 V N 1.157 120.977 119.914 -0.157 0.000 2.427 55 V HA -0.240 3.887 4.120 0.011 0.000 0.248 55 V C 1.928 178.012 176.094 -0.017 0.000 1.051 55 V CA 1.688 63.992 62.300 0.007 0.000 1.048 55 V CB -0.390 31.478 31.823 0.075 0.000 0.666 55 V HN 0.299 nan 8.190 nan 0.000 0.456 56 K N 0.415 120.789 120.400 -0.043 0.000 2.097 56 K HA -0.093 4.234 4.320 0.011 0.000 0.206 56 K C 2.263 178.856 176.600 -0.011 0.000 1.049 56 K CA 1.452 57.724 56.287 -0.025 0.000 0.933 56 K CB -0.598 31.876 32.500 -0.043 0.000 0.717 56 K HN 0.545 nan 8.250 nan 0.000 0.442 57 G N 1.257 110.042 108.800 -0.025 0.000 2.408 57 G HA2 -0.306 3.661 3.960 0.011 0.000 0.217 57 G HA3 -0.306 3.661 3.960 0.011 0.000 0.217 57 G C 1.524 176.448 174.900 0.040 0.000 1.150 57 G CA 0.681 45.784 45.100 0.004 0.000 0.776 57 G HN 0.220 nan 8.290 nan 0.000 0.542 58 Q N 0.813 120.638 119.800 0.043 0.000 2.084 58 Q HA 0.057 4.404 4.340 0.011 0.000 0.202 58 Q C 2.550 178.537 176.000 -0.020 0.000 0.978 58 Q CA 2.112 57.922 55.803 0.012 0.000 0.844 58 Q CB -1.039 27.656 28.738 -0.072 0.000 0.898 58 Q HN 0.291 nan 8.270 nan 0.000 0.426 59 G N 0.809 109.604 108.800 -0.008 0.000 2.476 59 G HA2 -0.348 3.619 3.960 0.011 0.000 0.218 59 G HA3 -0.348 3.619 3.960 0.011 0.000 0.218 59 G C 1.445 176.422 174.900 0.127 0.000 1.164 59 G CA 1.062 46.225 45.100 0.104 0.000 0.768 59 G HN 0.409 nan 8.290 nan 0.000 0.560 60 K N 0.504 120.954 120.400 0.084 0.000 2.057 60 K HA -0.061 4.266 4.320 0.011 0.000 0.206 60 K C 2.527 179.193 176.600 0.110 0.000 1.050 60 K CA 1.210 57.546 56.287 0.083 0.000 0.935 60 K CB -0.152 32.376 32.500 0.047 0.000 0.715 60 K HN 0.241 nan 8.250 nan 0.000 0.439 61 K N 0.157 120.623 120.400 0.110 0.000 2.057 61 K HA -0.069 4.258 4.320 0.011 0.000 0.206 61 K C 2.029 178.727 176.600 0.162 0.000 1.050 61 K CA 1.091 57.454 56.287 0.126 0.000 0.935 61 K CB -0.003 32.570 32.500 0.122 0.000 0.715 61 K HN -0.023 nan 8.250 nan 0.000 0.439 62 V N 1.589 121.617 119.914 0.191 0.000 2.427 62 V HA -0.229 3.898 4.120 0.011 0.000 0.248 62 V C 2.366 178.606 176.094 0.244 0.000 1.051 62 V CA 1.936 64.378 62.300 0.236 0.000 1.048 62 V CB -0.585 31.437 31.823 0.331 0.000 0.666 62 V HN 0.335 nan 8.190 nan 0.000 0.456 63 A N -0.193 122.790 122.820 0.271 0.000 1.902 63 A HA -0.254 4.073 4.320 0.011 0.000 0.217 63 A C 2.004 179.789 177.584 0.336 0.000 1.181 63 A CA 2.052 54.312 52.037 0.372 0.000 0.623 63 A CB -0.590 18.585 19.000 0.292 0.000 0.818 63 A HN 0.518 nan 8.150 nan 0.000 0.443 64 D N -0.021 120.513 120.400 0.223 0.000 2.117 64 D HA -0.041 4.606 4.640 0.011 0.000 0.197 64 D C 2.274 178.673 176.300 0.165 0.000 0.987 64 D CA 1.534 55.645 54.000 0.184 0.000 0.829 64 D CB -0.428 40.453 40.800 0.134 0.000 0.961 64 D HN 0.400 nan 8.370 nan 0.000 0.460 65 A N 0.561 123.469 122.820 0.147 0.000 1.902 65 A HA -0.137 4.190 4.320 0.011 0.000 0.217 65 A C 2.392 180.020 177.584 0.072 0.000 1.181 65 A CA 0.992 53.095 52.037 0.110 0.000 0.623 65 A CB -0.795 18.271 19.000 0.111 0.000 0.818 65 A HN 0.230 nan 8.150 nan 0.000 0.443 66 L N -0.857 120.400 121.223 0.056 0.000 2.093 66 L HA -0.148 4.199 4.340 0.011 0.000 0.208 66 L C 2.757 179.501 176.870 -0.210 0.000 1.085 66 L CA 1.676 56.450 54.840 -0.110 0.000 0.755 66 L CB -0.858 41.043 42.059 -0.263 0.000 0.904 66 L HN 0.345 nan 8.230 nan 0.000 0.435 67 T N -0.627 113.940 114.554 0.022 0.000 2.746 67 T HA -0.184 4.173 4.350 0.011 0.000 0.267 67 T C 1.724 176.469 174.700 0.074 0.000 1.039 67 T CA 1.639 63.819 62.100 0.134 0.000 1.142 67 T CB -0.306 68.787 68.868 0.375 0.000 0.866 67 T HN 0.275 nan 8.240 nan 0.000 0.444 68 N N 1.557 120.324 118.700 0.112 0.000 2.120 68 N HA -0.041 4.706 4.740 0.011 0.000 0.188 68 N C 1.888 177.508 175.510 0.184 0.000 1.024 68 N CA 1.603 54.756 53.050 0.171 0.000 0.852 68 N CB -0.486 38.097 38.487 0.160 0.000 1.003 68 N HN 0.372 nan 8.380 nan 0.000 0.424 69 A N -0.082 122.802 122.820 0.107 0.000 1.930 69 A HA -0.015 4.312 4.320 0.011 0.000 0.217 69 A C 2.454 180.118 177.584 0.133 0.000 1.175 69 A CA 1.405 53.523 52.037 0.136 0.000 0.627 69 A CB -0.758 18.302 19.000 0.101 0.000 0.815 69 A HN 0.165 nan 8.150 nan 0.000 0.443 70 V N -0.118 119.794 119.914 -0.003 0.000 2.343 70 V HA -0.241 3.886 4.120 0.011 0.000 0.247 70 V C 2.979 179.009 176.094 -0.107 0.000 1.051 70 V CA 1.894 64.098 62.300 -0.160 0.000 1.036 70 V CB -1.098 30.513 31.823 -0.354 0.000 0.654 70 V HN 0.595 nan 8.190 nan 0.000 0.451 71 A N -1.582 121.168 122.820 -0.116 0.000 2.067 71 A HA -0.137 4.190 4.320 0.011 0.000 0.219 71 A C 1.541 178.831 177.584 -0.490 0.000 1.158 71 A CA 1.119 52.992 52.037 -0.275 0.000 0.661 71 A CB -0.400 18.397 19.000 -0.338 0.000 0.801 71 A HN 0.708 nan 8.150 nan 0.000 0.452 72 H N -1.321 117.762 119.070 0.021 0.000 2.505 72 H HA 0.200 4.762 4.556 0.011 0.000 0.260 72 H C 1.241 176.587 175.328 0.031 0.000 1.168 72 H CA 0.081 56.142 56.048 0.023 0.000 0.945 72 H CB 0.237 30.012 29.762 0.022 0.000 1.800 72 H HN 0.205 nan 8.280 nan 0.000 0.586 73 V N 0.649 120.609 119.914 0.076 0.000 2.568 73 V HA -0.205 3.922 4.120 0.011 0.000 0.253 73 V C 1.360 177.501 176.094 0.078 0.000 1.072 73 V CA 1.989 64.345 62.300 0.093 0.000 1.084 73 V CB 0.095 31.945 31.823 0.046 0.000 0.676 73 V HN 0.398 nan 8.190 nan 0.000 0.469 74 D N -0.561 119.876 120.400 0.063 0.000 2.355 74 D HA -0.001 4.646 4.640 0.011 0.000 0.218 74 D C 0.571 176.903 176.300 0.052 0.000 1.004 74 D CA 0.838 54.868 54.000 0.049 0.000 0.880 74 D CB 0.219 41.043 40.800 0.039 0.000 0.911 74 D HN 0.538 nan 8.370 nan 0.000 0.528 75 D N -0.298 120.146 120.400 0.075 0.000 2.945 75 D HA 0.139 4.785 4.640 0.011 0.000 0.369 75 D C 1.507 177.835 176.300 0.045 0.000 1.294 75 D CA -0.084 53.948 54.000 0.053 0.000 0.778 75 D CB 0.189 41.024 40.800 0.058 0.000 1.188 75 D HN -0.178 nan 8.370 nan 0.000 0.479 76 M N -0.176 119.448 119.600 0.040 0.000 2.086 76 M HA -0.005 4.481 4.480 0.011 0.000 0.261 76 M C -0.745 175.546 176.300 -0.014 0.000 1.067 76 M CA 1.502 56.814 55.300 0.020 0.000 1.116 76 M CB -1.550 31.047 32.600 -0.006 0.000 1.348 76 M HN 0.081 nan 8.290 nan 0.000 0.407 77 P HA -0.125 nan 4.420 nan 0.000 0.216 77 P C 0.724 178.008 177.300 -0.027 0.000 1.153 77 P CA 1.504 64.585 63.100 -0.032 0.000 0.858 77 P CB -0.185 31.498 31.700 -0.029 0.000 0.789 78 N N -1.069 117.616 118.700 -0.025 0.000 2.216 78 N HA -0.040 4.707 4.740 0.011 0.000 0.183 78 N C 1.701 177.178 175.510 -0.055 0.000 1.017 78 N CA 1.169 54.198 53.050 -0.035 0.000 0.861 78 N CB -0.710 37.755 38.487 -0.036 0.000 0.986 78 N HN 0.017 nan 8.380 nan 0.000 0.428 79 A N 0.208 122.988 122.820 -0.066 0.000 1.968 79 A HA 0.050 4.376 4.320 0.011 0.000 0.217 79 A C 1.571 179.131 177.584 -0.041 0.000 1.169 79 A CA 0.873 52.850 52.037 -0.100 0.000 0.638 79 A CB -0.314 18.637 19.000 -0.082 0.000 0.812 79 A HN 0.223 nan 8.150 nan 0.000 0.446 80 L N -0.443 120.767 121.223 -0.021 0.000 2.685 80 L HA 0.110 4.457 4.340 0.011 0.000 0.233 80 L C 2.146 179.015 176.870 -0.001 0.000 1.173 80 L CA 0.191 55.026 54.840 -0.008 0.000 0.961 80 L CB -0.016 42.026 42.059 -0.028 0.000 1.217 80 L HN 0.395 nan 8.230 nan 0.000 0.478 81 S N 1.018 116.715 115.700 -0.006 0.000 2.365 81 S HA -0.250 4.226 4.470 0.011 0.000 0.225 81 S C 2.204 176.818 174.600 0.023 0.000 1.039 81 S CA 1.827 60.029 58.200 0.003 0.000 1.033 81 S CB 0.112 63.311 63.200 -0.001 0.000 0.887 81 S HN 0.561 nan 8.310 nan 0.000 0.447 82 A N 0.840 123.678 122.820 0.030 0.000 1.972 82 A HA 0.068 4.395 4.320 0.011 0.000 0.219 82 A C 2.155 179.782 177.584 0.072 0.000 1.169 82 A CA 1.208 53.273 52.037 0.046 0.000 0.635 82 A CB -0.586 18.439 19.000 0.043 0.000 0.810 82 A HN 0.576 nan 8.150 nan 0.000 0.446 83 L N 0.218 121.496 121.223 0.091 0.000 2.179 83 L HA -0.116 4.231 4.340 0.011 0.000 0.208 83 L C 2.934 179.941 176.870 0.228 0.000 1.096 83 L CA 1.299 56.247 54.840 0.180 0.000 0.779 83 L CB -0.357 41.804 42.059 0.170 0.000 0.922 83 L HN 0.598 nan 8.230 nan 0.000 0.443 84 S N -1.254 114.503 115.700 0.094 0.000 2.387 84 S HA -0.159 4.317 4.470 0.011 0.000 0.226 84 S C 1.540 176.155 174.600 0.024 0.000 1.026 84 S CA 0.940 59.173 58.200 0.056 0.000 0.972 84 S CB -0.296 62.898 63.200 -0.010 0.000 0.814 84 S HN 0.327 nan 8.310 nan 0.000 0.477 85 D N 1.660 122.064 120.400 0.007 0.000 2.097 85 D HA -0.025 4.622 4.640 0.011 0.000 0.195 85 D C 1.931 178.186 176.300 -0.076 0.000 0.989 85 D CA 1.022 54.989 54.000 -0.055 0.000 0.827 85 D CB -0.536 40.306 40.800 0.070 0.000 0.966 85 D HN 0.369 nan 8.370 nan 0.000 0.456 86 L N 0.486 121.719 121.223 0.018 0.000 2.017 86 L HA -0.188 4.159 4.340 0.011 0.000 0.208 86 L C 2.022 178.832 176.870 -0.099 0.000 1.073 86 L CA 1.971 56.794 54.840 -0.028 0.000 0.745 86 L CB -0.647 41.394 42.059 -0.031 0.000 0.894 86 L HN 0.043 nan 8.230 nan 0.000 0.432 87 H N -0.672 118.402 119.070 0.007 0.000 2.389 87 H HA 0.060 4.622 4.556 0.010 0.000 0.299 87 H C 2.160 177.401 175.328 -0.145 0.000 1.081 87 H CA 1.444 57.531 56.048 0.065 0.000 1.345 87 H CB -0.297 29.633 29.762 0.280 0.000 1.393 87 H HN 0.524 nan 8.280 nan 0.000 0.520 88 A N 0.173 122.875 122.820 -0.196 0.000 1.897 88 A HA -0.146 4.181 4.320 0.011 0.000 0.215 88 A C 1.470 178.735 177.584 -0.532 0.000 1.181 88 A CA 1.534 53.174 52.037 -0.662 0.000 0.620 88 A CB -0.172 18.464 19.000 -0.608 0.000 0.821 88 A HN 0.428 nan 8.150 nan 0.000 0.443 89 H N -1.173 117.811 119.070 -0.143 0.000 2.582 89 H HA 0.237 4.798 4.556 0.009 0.000 0.269 89 H C 1.458 176.722 175.328 -0.108 0.000 0.962 89 H CA 1.122 57.101 56.048 -0.115 0.000 1.230 89 H CB 0.332 30.055 29.762 -0.065 0.000 1.445 89 H HN 0.539 nan 8.280 nan 0.000 0.528 90 K N -0.423 119.966 120.400 -0.018 0.000 2.418 90 K HA 0.230 4.557 4.320 0.011 0.000 0.208 90 K C 1.968 178.513 176.600 -0.091 0.000 1.261 90 K CA -0.004 56.254 56.287 -0.048 0.000 0.874 90 K CB 0.548 33.020 32.500 -0.046 0.000 1.451 90 K HN -0.074 nan 8.250 nan 0.000 0.466 91 L N 0.958 122.098 121.223 -0.137 0.000 2.072 91 L HA 0.025 4.372 4.340 0.011 0.000 0.205 91 L C 0.261 177.101 176.870 -0.050 0.000 1.079 91 L CA 0.640 55.401 54.840 -0.130 0.000 0.752 91 L CB -0.307 41.606 42.059 -0.244 0.000 0.906 91 L HN 0.187 nan 8.230 nan 0.000 0.436 92 R N -0.389 120.066 120.500 -0.076 0.000 3.264 92 R HA -0.133 4.214 4.340 0.011 0.000 0.251 92 R C -0.726 175.645 176.300 0.118 0.000 0.971 92 R CA -0.065 55.984 56.100 -0.085 0.000 0.658 92 R CB -2.077 28.175 30.300 -0.080 0.000 1.095 92 R HN 0.050 nan 8.270 nan 0.000 0.443 93 V N 1.010 121.014 119.914 0.150 0.000 2.572 93 V HA -0.013 4.114 4.120 0.011 0.000 0.291 93 V C 1.260 177.511 176.094 0.262 0.000 1.039 93 V CA -0.114 62.148 62.300 -0.064 0.000 1.055 93 V CB 1.084 32.720 31.823 -0.311 0.000 0.969 93 V HN 0.294 nan 8.190 nan 0.000 0.482 94 D N 6.304 126.830 120.400 0.210 0.000 2.488 94 D HA 0.032 4.679 4.640 0.011 0.000 0.238 94 D C -1.628 174.802 176.300 0.217 0.000 1.138 94 D CA -1.129 53.029 54.000 0.262 0.000 0.873 94 D CB 1.870 42.812 40.800 0.238 0.000 1.183 94 D HN 0.269 nan 8.370 nan 0.000 0.458 95 P HA -0.116 nan 4.420 nan 0.000 0.221 95 P C 1.486 178.874 177.300 0.147 0.000 1.145 95 P CA 0.420 63.589 63.100 0.114 0.000 0.795 95 P CB 0.293 31.913 31.700 -0.132 0.000 0.775 96 V N -0.244 119.718 119.914 0.080 0.000 2.490 96 V HA -0.260 3.866 4.120 0.011 0.000 0.250 96 V C 1.689 177.784 176.094 0.002 0.000 1.061 96 V CA 2.030 64.349 62.300 0.032 0.000 1.064 96 V CB -1.563 30.273 31.823 0.023 0.000 0.670 96 V HN 0.185 nan 8.190 nan 0.000 0.461 97 N N -0.054 118.636 118.700 -0.017 0.000 2.381 97 N HA -0.086 4.661 4.740 0.011 0.000 0.182 97 N C 1.512 176.880 175.510 -0.237 0.000 1.025 97 N CA 1.027 53.988 53.050 -0.149 0.000 0.888 97 N CB -0.322 38.027 38.487 -0.230 0.000 0.965 97 N HN 0.457 nan 8.380 nan 0.000 0.438 98 F N 1.534 121.399 119.950 -0.142 0.000 2.216 98 F HA -0.133 4.399 4.527 0.008 0.000 0.300 98 F C 2.257 177.969 175.800 -0.148 0.000 1.085 98 F CA 0.928 58.836 58.000 -0.155 0.000 1.326 98 F CB -0.287 38.606 39.000 -0.180 0.000 1.027 98 F HN 0.109 nan 8.300 nan 0.000 0.497 99 K N 0.882 121.294 120.400 0.020 0.000 2.148 99 K HA -0.117 4.210 4.320 0.011 0.000 0.204 99 K C 1.715 178.247 176.600 -0.113 0.000 1.050 99 K CA 1.543 57.805 56.287 -0.042 0.000 0.942 99 K CB -0.573 31.892 32.500 -0.059 0.000 0.724 99 K HN 0.315 nan 8.250 nan 0.000 0.446 100 L N 0.865 121.953 121.223 -0.224 0.000 2.072 100 L HA -0.051 4.296 4.340 0.011 0.000 0.205 100 L C 2.623 179.376 176.870 -0.194 0.000 1.079 100 L CA 0.652 55.259 54.840 -0.388 0.000 0.752 100 L CB -0.483 41.202 42.059 -0.624 0.000 0.906 100 L HN 0.223 nan 8.230 nan 0.000 0.436 101 L N -0.552 120.547 121.223 -0.206 0.000 2.093 101 L HA -0.187 4.160 4.340 0.011 0.000 0.208 101 L C 2.679 179.475 176.870 -0.122 0.000 1.085 101 L CA 1.228 55.928 54.840 -0.233 0.000 0.755 101 L CB -0.075 41.774 42.059 -0.351 0.000 0.904 101 L HN 0.269 nan 8.230 nan 0.000 0.435 102 S N -1.322 114.347 115.700 -0.052 0.000 2.370 102 S HA -0.268 4.209 4.470 0.011 0.000 0.226 102 S C 1.819 176.453 174.600 0.056 0.000 1.033 102 S CA 1.237 59.443 58.200 0.010 0.000 1.011 102 S CB -0.531 62.685 63.200 0.027 0.000 0.852 102 S HN 0.590 nan 8.310 nan 0.000 0.457 103 H N 0.189 119.250 119.070 -0.015 0.000 2.319 103 H HA -0.130 4.433 4.556 0.011 0.000 0.299 103 H C 2.016 177.367 175.328 0.038 0.000 1.092 103 H CA 1.880 57.947 56.048 0.032 0.000 1.302 103 H CB -0.351 29.433 29.762 0.037 0.000 1.373 103 H HN 0.407 nan 8.280 nan 0.000 0.497 104 C N 0.596 119.832 119.300 -0.107 0.000 2.432 104 C HA -0.078 4.389 4.460 0.011 0.000 0.280 104 C C 2.902 177.807 174.990 -0.141 0.000 1.353 104 C CA 0.374 59.299 59.018 -0.156 0.000 1.766 104 C CB -1.071 26.631 27.740 -0.063 0.000 1.924 104 C HN 0.500 nan 8.230 nan 0.000 0.509 105 L N 0.231 121.406 121.223 -0.080 0.000 2.109 105 L HA -0.004 4.343 4.340 0.011 0.000 0.207 105 L C 2.305 179.166 176.870 -0.016 0.000 1.086 105 L CA 1.655 56.491 54.840 -0.006 0.000 0.760 105 L CB -0.486 41.619 42.059 0.077 0.000 0.910 105 L HN 0.282 nan 8.230 nan 0.000 0.437 106 L N -1.973 119.232 121.223 -0.029 0.000 2.056 106 L HA -0.192 4.155 4.340 0.011 0.000 0.207 106 L C 2.396 179.118 176.870 -0.246 0.000 1.078 106 L CA 0.842 55.667 54.840 -0.024 0.000 0.749 106 L CB -0.545 41.559 42.059 0.075 0.000 0.901 106 L HN 0.084 nan 8.230 nan 0.000 0.433 107 V N -0.477 119.251 119.914 -0.311 0.000 2.343 107 V HA -0.285 3.842 4.120 0.011 0.000 0.247 107 V C 2.547 178.442 176.094 -0.332 0.000 1.051 107 V CA 2.305 64.392 62.300 -0.355 0.000 1.036 107 V CB -0.706 30.905 31.823 -0.353 0.000 0.654 107 V HN 0.491 nan 8.190 nan 0.000 0.451 108 T N 0.479 114.887 114.554 -0.243 0.000 2.708 108 T HA -0.136 4.221 4.350 0.011 0.000 0.266 108 T C 1.885 176.424 174.700 -0.268 0.000 1.037 108 T CA 1.576 63.555 62.100 -0.203 0.000 1.146 108 T CB -0.298 68.499 68.868 -0.118 0.000 0.865 108 T HN 0.304 nan 8.240 nan 0.000 0.435 109 L N 0.784 121.858 121.223 -0.249 0.000 2.046 109 L HA -0.095 4.252 4.340 0.011 0.000 0.208 109 L C 3.100 179.702 176.870 -0.447 0.000 1.077 109 L CA 1.230 55.925 54.840 -0.241 0.000 0.747 109 L CB -0.779 41.269 42.059 -0.018 0.000 0.896 109 L HN 0.251 nan 8.230 nan 0.000 0.432 110 A N 0.195 122.508 122.820 -0.846 0.000 1.908 110 A HA -0.184 4.143 4.320 0.011 0.000 0.218 110 A C 2.445 179.696 177.584 -0.554 0.000 1.181 110 A CA 1.852 53.208 52.037 -1.136 0.000 0.627 110 A CB -0.636 17.610 19.000 -1.258 0.000 0.818 110 A HN 0.417 nan 8.150 nan 0.000 0.445 111 A N -2.392 120.144 122.820 -0.474 0.000 2.119 111 A HA -0.027 4.300 4.320 0.011 0.000 0.216 111 A C 1.816 179.084 177.584 -0.526 0.000 1.152 111 A CA 1.181 52.950 52.037 -0.447 0.000 0.708 111 A CB -0.510 18.209 19.000 -0.469 0.000 0.805 111 A HN 0.664 nan 8.150 nan 0.000 0.460 112 H N -1.704 117.156 119.070 -0.351 0.000 2.874 112 H HA 0.338 4.900 4.556 0.011 0.000 0.264 112 H C -0.223 175.002 175.328 -0.172 0.000 1.007 112 H CA 0.225 56.094 56.048 -0.300 0.000 1.207 112 H CB 0.550 29.973 29.762 -0.566 0.000 1.487 112 H HN 0.290 nan 8.280 nan 0.000 0.505 113 L N 3.122 124.312 121.223 -0.055 0.000 2.679 113 L HA 0.201 4.548 4.340 0.011 0.000 0.238 113 L C -1.604 175.283 176.870 0.029 0.000 1.330 113 L CA -1.317 53.534 54.840 0.019 0.000 0.935 113 L CB 1.453 43.556 42.059 0.073 0.000 1.243 113 L HN -0.061 nan 8.230 nan 0.000 0.484 114 P HA -0.216 nan 4.420 nan 0.000 0.215 114 P C 1.411 178.748 177.300 0.061 0.000 1.153 114 P CA 1.481 64.590 63.100 0.016 0.000 0.853 114 P CB 0.493 32.185 31.700 -0.013 0.000 0.788 115 A N -0.049 122.803 122.820 0.053 0.000 1.929 115 A HA -0.130 4.197 4.320 0.011 0.000 0.216 115 A C 2.023 179.653 177.584 0.077 0.000 1.176 115 A CA 1.450 53.521 52.037 0.055 0.000 0.628 115 A CB -0.915 18.109 19.000 0.040 0.000 0.816 115 A HN 0.124 nan 8.150 nan 0.000 0.444 116 E N -1.501 118.759 120.200 0.100 0.000 2.385 116 E HA 0.124 4.480 4.350 0.011 0.000 0.194 116 E C 0.079 176.771 176.600 0.154 0.000 1.013 116 E CA -0.040 56.427 56.400 0.110 0.000 0.866 116 E CB -0.090 29.677 29.700 0.112 0.000 0.832 116 E HN 0.514 nan 8.360 nan 0.000 0.500 117 F N 2.648 122.608 119.950 0.016 0.000 2.659 117 F HA 0.106 4.639 4.527 0.011 0.000 0.360 117 F C 0.369 176.193 175.800 0.041 0.000 1.218 117 F CA -0.428 57.582 58.000 0.017 0.000 1.317 117 F CB -0.507 38.477 39.000 -0.026 0.000 1.697 117 F HN -0.184 nan 8.300 nan 0.000 0.637 118 T N 0.910 115.423 114.554 -0.068 0.000 2.816 118 T HA 0.297 4.654 4.350 0.011 0.000 0.282 118 T C -1.593 173.025 174.700 -0.137 0.000 0.993 118 T CA -1.707 60.359 62.100 -0.056 0.000 0.994 118 T CB 1.261 70.113 68.868 -0.025 0.000 1.025 118 T HN 0.081 nan 8.240 nan 0.000 0.529 119 P HA -0.085 nan 4.420 nan 0.000 0.215 119 P C 1.655 178.889 177.300 -0.110 0.000 1.157 119 P CA 1.690 64.740 63.100 -0.083 0.000 0.874 119 P CB -0.330 31.339 31.700 -0.050 0.000 0.790 120 A N -0.955 121.817 122.820 -0.080 0.000 1.930 120 A HA -0.118 4.208 4.320 0.011 0.000 0.217 120 A C 2.319 179.861 177.584 -0.071 0.000 1.175 120 A CA 1.558 53.555 52.037 -0.067 0.000 0.627 120 A CB -1.562 17.413 19.000 -0.043 0.000 0.815 120 A HN 0.037 nan 8.150 nan 0.000 0.443 121 V N -0.634 119.225 119.914 -0.092 0.000 2.379 121 V HA -0.261 3.866 4.120 0.011 0.000 0.245 121 V C 2.370 178.386 176.094 -0.131 0.000 1.044 121 V CA 2.138 64.384 62.300 -0.089 0.000 1.036 121 V CB -1.030 30.752 31.823 -0.068 0.000 0.664 121 V HN 0.854 nan 8.190 nan 0.000 0.453 122 H N 0.400 119.177 119.070 -0.488 0.000 2.289 122 H HA -0.239 4.324 4.556 0.011 0.000 0.296 122 H C 2.260 177.480 175.328 -0.179 0.000 1.091 122 H CA 1.677 57.389 56.048 -0.560 0.000 1.274 122 H CB 0.052 29.364 29.762 -0.750 0.000 1.364 122 H HN 0.412 nan 8.280 nan 0.000 0.490 123 A N 0.073 122.861 122.820 -0.053 0.000 1.908 123 A HA -0.188 4.139 4.320 0.011 0.000 0.218 123 A C 2.602 180.195 177.584 0.016 0.000 1.181 123 A CA 1.914 53.916 52.037 -0.057 0.000 0.627 123 A CB -0.789 18.156 19.000 -0.092 0.000 0.818 123 A HN 0.518 nan 8.150 nan 0.000 0.445 124 S N -0.217 115.493 115.700 0.016 0.000 2.368 124 S HA -0.060 4.417 4.470 0.011 0.000 0.224 124 S C 1.818 176.481 174.600 0.105 0.000 1.029 124 S CA 1.369 59.594 58.200 0.042 0.000 0.988 124 S CB -0.434 62.773 63.200 0.012 0.000 0.838 124 S HN 0.496 nan 8.310 nan 0.000 0.462 125 L N 1.166 122.465 121.223 0.127 0.000 2.046 125 L HA -0.151 4.196 4.340 0.011 0.000 0.208 125 L C 2.386 179.404 176.870 0.245 0.000 1.077 125 L CA 1.341 56.311 54.840 0.218 0.000 0.747 125 L CB -0.534 41.671 42.059 0.243 0.000 0.896 125 L HN 0.237 nan 8.230 nan 0.000 0.432 126 D N 0.187 120.710 120.400 0.204 0.000 2.117 126 D HA -0.186 4.460 4.640 0.011 0.000 0.197 126 D C 2.174 178.541 176.300 0.112 0.000 0.987 126 D CA 1.360 55.462 54.000 0.171 0.000 0.829 126 D CB 0.163 41.062 40.800 0.166 0.000 0.961 126 D HN 0.117 nan 8.370 nan 0.000 0.460 127 K N -0.828 119.633 120.400 0.102 0.000 2.057 127 K HA -0.123 4.204 4.320 0.011 0.000 0.207 127 K C 2.112 178.767 176.600 0.092 0.000 1.049 127 K CA 0.929 57.258 56.287 0.070 0.000 0.931 127 K CB -0.366 32.171 32.500 0.062 0.000 0.714 127 K HN 0.197 nan 8.250 nan 0.000 0.440 128 F N 1.937 121.882 119.950 -0.008 0.000 2.134 128 F HA -0.154 4.381 4.527 0.013 0.000 0.299 128 F C 1.684 177.460 175.800 -0.040 0.000 1.097 128 F CA 1.321 59.302 58.000 -0.031 0.000 1.264 128 F CB -0.206 38.773 39.000 -0.034 0.000 1.001 128 F HN -0.114 nan 8.300 nan 0.000 0.479 129 L N -0.100 121.065 121.223 -0.096 0.000 2.141 129 L HA -0.115 4.232 4.340 0.011 0.000 0.209 129 L C 2.772 179.523 176.870 -0.197 0.000 1.094 129 L CA 0.902 55.601 54.840 -0.235 0.000 0.763 129 L CB -1.128 40.917 42.059 -0.024 0.000 0.908 129 L HN 0.267 nan 8.230 nan 0.000 0.437 130 A N -0.581 122.172 122.820 -0.112 0.000 1.898 130 A HA -0.171 4.155 4.320 0.011 0.000 0.216 130 A C 2.517 180.002 177.584 -0.166 0.000 1.181 130 A CA 1.993 53.964 52.037 -0.110 0.000 0.620 130 A CB -0.504 18.460 19.000 -0.059 0.000 0.819 130 A HN 0.348 nan 8.150 nan 0.000 0.442 131 S N -0.486 115.107 115.700 -0.178 0.000 2.383 131 S HA -0.107 4.369 4.470 0.011 0.000 0.227 131 S C 1.879 176.316 174.600 -0.272 0.000 1.026 131 S CA 1.305 59.392 58.200 -0.190 0.000 0.981 131 S CB -0.387 62.731 63.200 -0.136 0.000 0.818 131 S HN 0.332 nan 8.310 nan 0.000 0.472 132 V N 1.715 121.382 119.914 -0.412 0.000 2.343 132 V HA -0.162 3.965 4.120 0.011 0.000 0.247 132 V C 2.401 178.295 176.094 -0.332 0.000 1.051 132 V CA 1.874 63.931 62.300 -0.403 0.000 1.036 132 V CB -0.847 30.652 31.823 -0.539 0.000 0.654 132 V HN 0.430 nan 8.190 nan 0.000 0.451 133 S N -0.516 114.994 115.700 -0.316 0.000 2.382 133 S HA -0.203 4.274 4.470 0.011 0.000 0.228 133 S C 2.069 176.364 174.600 -0.508 0.000 1.027 133 S CA 1.905 59.856 58.200 -0.414 0.000 0.991 133 S CB -0.406 62.641 63.200 -0.254 0.000 0.823 133 S HN 0.680 nan 8.310 nan 0.000 0.469 134 T N 2.058 116.406 114.554 -0.344 0.000 2.746 134 T HA -0.055 4.301 4.350 0.011 0.000 0.267 134 T C 1.933 176.461 174.700 -0.286 0.000 1.039 134 T CA 1.222 63.145 62.100 -0.296 0.000 1.142 134 T CB -0.386 68.363 68.868 -0.199 0.000 0.866 134 T HN 0.189 nan 8.240 nan 0.000 0.444 135 V N 1.497 121.260 119.914 -0.252 0.000 2.427 135 V HA -0.064 4.063 4.120 0.011 0.000 0.248 135 V C 2.385 178.342 176.094 -0.230 0.000 1.051 135 V CA 1.337 63.517 62.300 -0.200 0.000 1.048 135 V CB -0.599 31.129 31.823 -0.159 0.000 0.666 135 V HN 0.461 nan 8.190 nan 0.000 0.456 136 L N 0.597 121.618 121.223 -0.337 0.000 2.376 136 L HA -0.073 4.274 4.340 0.011 0.000 0.219 136 L C 2.232 178.867 176.870 -0.392 0.000 1.133 136 L CA 1.711 56.339 54.840 -0.353 0.000 0.816 136 L CB -0.665 41.105 42.059 -0.481 0.000 0.933 136 L HN 0.584 nan 8.230 nan 0.000 0.449 137 T N -5.467 108.749 114.554 -0.564 0.000 3.054 137 T HA 0.024 4.380 4.350 0.011 0.000 0.255 137 T C 1.764 176.272 174.700 -0.320 0.000 1.035 137 T CA 0.398 62.070 62.100 -0.714 0.000 0.941 137 T CB 0.143 68.370 68.868 -1.068 0.000 1.026 137 T HN 0.286 nan 8.240 nan 0.000 0.533 138 S N 2.028 117.616 115.700 -0.187 0.000 2.442 138 S HA -0.010 4.467 4.470 0.011 0.000 0.236 138 S C 1.538 176.134 174.600 -0.007 0.000 1.007 138 S CA 0.404 58.546 58.200 -0.097 0.000 0.965 138 S CB -0.460 62.685 63.200 -0.091 0.000 0.773 138 S HN 0.594 nan 8.310 nan 0.000 0.504 139 K N -0.581 119.850 120.400 0.052 0.000 2.399 139 K HA 0.275 4.601 4.320 0.011 0.000 0.204 139 K C 0.367 177.037 176.600 0.116 0.000 1.023 139 K CA -0.255 56.069 56.287 0.061 0.000 1.127 139 K CB 0.024 32.519 32.500 -0.008 0.000 0.856 139 K HN 0.224 nan 8.250 nan 0.000 0.514 140 Y N 2.047 122.304 120.300 -0.071 0.000 2.274 140 Y HA -0.166 4.389 4.550 0.008 0.000 0.290 140 Y C 1.044 176.953 175.900 0.015 0.000 1.145 140 Y CA 0.916 58.995 58.100 -0.035 0.000 1.203 140 Y CB 0.070 38.510 38.460 -0.033 0.000 0.984 140 Y HN 0.124 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.595 120.500 0.159 0.000 2.786 141 R HA 0.000 4.347 4.340 0.011 0.000 0.208 141 R CA 0.000 56.161 56.100 0.102 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