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 1coh_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 0.000 176.105 176.094 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 31.824 31.823 0.002 0.000 1.184 2 L N 4.806 126.047 121.223 0.030 0.000 2.281 2 L HA 0.506 4.846 4.340 0.000 0.000 0.285 2 L C 0.890 177.774 176.870 0.023 0.000 1.074 2 L CA 0.005 54.868 54.840 0.039 0.000 0.817 2 L CB 1.654 43.751 42.059 0.064 0.000 1.168 2 L HN 0.842 nan 8.230 nan 0.000 0.434 3 S N 3.345 119.055 115.700 0.017 0.000 2.603 3 S HA 0.281 4.752 4.470 0.000 0.000 0.268 3 S C -1.757 172.847 174.600 0.007 0.000 1.317 3 S CA -1.151 57.054 58.200 0.009 0.000 1.012 3 S CB 1.074 64.277 63.200 0.005 0.000 0.926 3 S HN 0.394 nan 8.310 nan 0.000 0.539 4 P HA -0.102 nan 4.420 nan 0.000 0.216 4 P C 1.494 178.792 177.300 -0.003 0.000 1.150 4 P CA 2.009 65.109 63.100 -0.001 0.000 0.843 4 P CB -0.301 31.398 31.700 -0.001 0.000 0.787 5 A N -0.191 122.628 122.820 -0.002 0.000 1.898 5 A HA -0.191 4.129 4.320 0.000 0.000 0.216 5 A C 2.029 179.611 177.584 -0.003 0.000 1.181 5 A CA 1.848 53.883 52.037 -0.003 0.000 0.620 5 A CB -1.250 17.748 19.000 -0.003 0.000 0.819 5 A HN 0.089 nan 8.150 nan 0.000 0.442 6 D N -0.031 120.370 120.400 0.001 0.000 2.144 6 D HA -0.113 4.528 4.640 0.000 0.000 0.199 6 D C 1.885 178.178 176.300 -0.012 0.000 0.984 6 D CA 1.284 55.287 54.000 0.005 0.000 0.834 6 D CB -0.236 40.578 40.800 0.023 0.000 0.955 6 D HN 0.499 nan 8.370 nan 0.000 0.465 7 K N 0.127 120.518 120.400 -0.015 0.000 2.097 7 K HA -0.051 4.269 4.320 0.000 0.000 0.205 7 K C 2.150 178.723 176.600 -0.046 0.000 1.050 7 K CA 1.042 57.305 56.287 -0.040 0.000 0.938 7 K CB -0.141 32.346 32.500 -0.023 0.000 0.718 7 K HN 0.036 nan 8.250 nan 0.000 0.442 8 T N 1.511 116.051 114.554 -0.024 0.000 2.746 8 T HA -0.083 4.267 4.350 0.000 0.000 0.267 8 T C 1.562 176.254 174.700 -0.013 0.000 1.039 8 T CA 1.245 63.335 62.100 -0.016 0.000 1.142 8 T CB -0.195 68.668 68.868 -0.008 0.000 0.866 8 T HN 0.179 nan 8.240 nan 0.000 0.444 9 N N 0.767 119.460 118.700 -0.012 0.000 2.188 9 N HA -0.020 4.720 4.740 0.000 0.000 0.184 9 N C 1.888 177.397 175.510 -0.002 0.000 1.018 9 N CA 0.587 53.637 53.050 0.000 0.000 0.858 9 N CB -0.512 37.975 38.487 0.001 0.000 0.989 9 N HN 0.213 nan 8.380 nan 0.000 0.426 10 V N 1.297 121.177 119.914 -0.056 0.000 2.379 10 V HA -0.112 4.008 4.120 0.000 0.000 0.245 10 V C 2.064 178.112 176.094 -0.075 0.000 1.044 10 V CA 1.308 63.528 62.300 -0.134 0.000 1.036 10 V CB -0.267 31.316 31.823 -0.400 0.000 0.664 10 V HN 0.258 nan 8.190 nan 0.000 0.453 11 K N 0.300 120.660 120.400 -0.067 0.000 2.148 11 K HA -0.073 4.248 4.320 0.000 0.000 0.204 11 K C 2.266 178.897 176.600 0.052 0.000 1.050 11 K CA 1.335 57.620 56.287 -0.004 0.000 0.942 11 K CB -0.312 32.175 32.500 -0.022 0.000 0.724 11 K HN 0.474 nan 8.250 nan 0.000 0.446 12 A N 1.551 124.394 122.820 0.038 0.000 1.855 12 A HA -0.066 4.254 4.320 0.000 0.000 0.215 12 A C 2.387 180.017 177.584 0.077 0.000 1.191 12 A CA 1.718 53.784 52.037 0.048 0.000 0.613 12 A CB -0.699 18.322 19.000 0.035 0.000 0.829 12 A HN 0.301 nan 8.150 nan 0.000 0.442 13 A N -1.805 121.077 122.820 0.103 0.000 1.898 13 A HA -0.171 4.149 4.320 0.000 0.000 0.216 13 A C 2.139 179.823 177.584 0.166 0.000 1.181 13 A CA 1.317 53.438 52.037 0.141 0.000 0.620 13 A CB -0.808 18.304 19.000 0.187 0.000 0.819 13 A HN 0.825 nan 8.150 nan 0.000 0.442 14 W N 0.698 121.998 121.300 0.001 0.000 2.518 14 W HA -0.052 4.608 4.660 -0.000 0.000 0.273 14 W C 2.038 178.563 176.519 0.010 0.000 1.247 14 W CA 1.042 58.392 57.345 0.009 0.000 1.288 14 W CB -0.242 29.189 29.460 -0.048 0.000 1.107 14 W HN 0.409 nan 8.180 nan 0.000 0.586 15 G N 0.824 109.698 108.800 0.124 0.000 2.446 15 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 15 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 15 G C 1.601 176.485 174.900 -0.027 0.000 1.168 15 G CA 0.782 45.906 45.100 0.041 0.000 0.771 15 G HN -0.007 nan 8.290 nan 0.000 0.551 16 K N 0.363 120.757 120.400 -0.010 0.000 2.439 16 K HA 0.110 4.430 4.320 0.000 0.000 0.197 16 K C 2.507 179.086 176.600 -0.035 0.000 1.041 16 K CA 0.206 56.490 56.287 -0.004 0.000 0.970 16 K CB -0.137 32.383 32.500 0.033 0.000 0.773 16 K HN 0.284 nan 8.250 nan 0.000 0.479 17 V N -0.017 119.799 119.914 -0.164 0.000 2.283 17 V HA -0.130 3.990 4.120 0.000 0.000 0.243 17 V C 1.870 177.776 176.094 -0.313 0.000 1.039 17 V CA 1.656 63.782 62.300 -0.290 0.000 1.016 17 V CB -0.853 30.537 31.823 -0.722 0.000 0.650 17 V HN 0.609 nan 8.190 nan 0.000 0.449 18 G N 0.444 109.045 108.800 -0.331 0.000 2.672 18 G HA2 -0.416 3.544 3.960 0.000 0.000 0.332 18 G HA3 -0.416 3.544 3.960 0.000 0.000 0.332 18 G C 1.203 175.923 174.900 -0.300 0.000 1.213 18 G CA 1.002 45.959 45.100 -0.238 0.000 0.980 18 G HN 1.177 nan 8.290 nan 0.000 0.548 19 A N -0.958 121.639 122.820 -0.372 0.000 2.208 19 A HA 0.276 4.596 4.320 0.000 0.000 0.209 19 A C 1.677 178.935 177.584 -0.545 0.000 1.161 19 A CA 1.658 53.442 52.037 -0.423 0.000 0.782 19 A CB -0.321 18.407 19.000 -0.453 0.000 0.816 19 A HN 0.713 nan 8.150 nan 0.000 0.477 20 H N -0.798 117.993 119.070 -0.466 0.000 2.539 20 H HA 0.309 4.865 4.556 0.000 0.000 0.269 20 H C 2.175 176.962 175.328 -0.902 0.000 0.980 20 H CA 0.542 56.162 56.048 -0.714 0.000 1.152 20 H CB -0.105 29.014 29.762 -1.072 0.000 1.407 20 H HN 0.535 nan 8.280 nan 0.000 0.564 21 A N 1.103 123.602 122.820 -0.534 0.000 1.892 21 A HA -0.178 4.142 4.320 0.000 0.000 0.218 21 A C 2.771 180.261 177.584 -0.158 0.000 1.188 21 A CA 1.817 53.628 52.037 -0.378 0.000 0.631 21 A CB -1.164 17.717 19.000 -0.198 0.000 0.822 21 A HN 0.461 nan 8.150 nan 0.000 0.447 22 G N -0.812 107.915 108.800 -0.121 0.000 2.446 22 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 22 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 22 G C 1.516 176.402 174.900 -0.024 0.000 1.168 22 G CA 1.164 46.240 45.100 -0.041 0.000 0.771 22 G HN 0.688 nan 8.290 nan 0.000 0.551 23 E N -0.628 119.529 120.200 -0.072 0.000 2.150 23 E HA -0.076 4.274 4.350 0.000 0.000 0.193 23 E C 2.032 178.705 176.600 0.121 0.000 0.985 23 E CA 0.490 56.894 56.400 0.007 0.000 0.814 23 E CB -0.229 29.463 29.700 -0.013 0.000 0.752 23 E HN 0.748 nan 8.360 nan 0.000 0.466 24 Y N -0.717 119.512 120.300 -0.118 0.000 2.337 24 Y HA -0.005 4.545 4.550 0.000 0.000 0.293 24 Y C 2.462 178.339 175.900 -0.037 0.000 1.123 24 Y CA 0.041 58.056 58.100 -0.142 0.000 1.201 24 Y CB 0.038 38.370 38.460 -0.214 0.000 1.011 24 Y HN 0.204 nan 8.280 nan 0.000 0.545 25 G N 0.328 109.222 108.800 0.157 0.000 2.418 25 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 25 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 25 G C 1.825 176.772 174.900 0.077 0.000 1.158 25 G CA 0.929 46.100 45.100 0.117 0.000 0.771 25 G HN 0.419 nan 8.290 nan 0.000 0.545 26 A N 0.516 123.384 122.820 0.080 0.000 1.930 26 A HA 0.033 4.353 4.320 0.000 0.000 0.217 26 A C 2.133 179.759 177.584 0.070 0.000 1.175 26 A CA 1.926 54.011 52.037 0.079 0.000 0.627 26 A CB -0.380 18.666 19.000 0.076 0.000 0.815 26 A HN 0.481 nan 8.150 nan 0.000 0.443 27 E N -0.033 120.214 120.200 0.079 0.000 2.072 27 E HA -0.102 4.248 4.350 0.000 0.000 0.191 27 E C 2.135 178.746 176.600 0.019 0.000 0.985 27 E CA 0.955 57.398 56.400 0.070 0.000 0.801 27 E CB -0.249 29.504 29.700 0.089 0.000 0.750 27 E HN 0.518 nan 8.360 nan 0.000 0.452 28 A N 1.174 124.000 122.820 0.009 0.000 1.908 28 A HA -0.167 4.153 4.320 0.000 0.000 0.218 28 A C 2.207 179.724 177.584 -0.111 0.000 1.181 28 A CA 1.180 53.198 52.037 -0.031 0.000 0.627 28 A CB -0.682 18.322 19.000 0.007 0.000 0.818 28 A HN 0.314 nan 8.150 nan 0.000 0.445 29 L N -0.962 120.170 121.223 -0.152 0.000 2.017 29 L HA -0.221 4.119 4.340 0.000 0.000 0.208 29 L C 2.698 179.250 176.870 -0.531 0.000 1.073 29 L CA 1.947 56.529 54.840 -0.429 0.000 0.745 29 L CB -0.537 41.376 42.059 -0.244 0.000 0.894 29 L HN 0.612 nan 8.230 nan 0.000 0.432 30 E N 0.367 120.500 120.200 -0.112 0.000 2.077 30 E HA -0.231 4.119 4.350 0.000 0.000 0.193 30 E C 2.362 178.964 176.600 0.002 0.000 0.989 30 E CA 1.053 57.494 56.400 0.069 0.000 0.800 30 E CB 0.103 29.887 29.700 0.140 0.000 0.746 30 E HN 0.342 nan 8.360 nan 0.000 0.452 31 R N -0.042 120.427 120.500 -0.051 0.000 2.081 31 R HA -0.135 4.205 4.340 0.000 0.000 0.235 31 R C 2.534 178.796 176.300 -0.063 0.000 1.131 31 R CA 1.730 57.797 56.100 -0.056 0.000 0.960 31 R CB -0.326 29.937 30.300 -0.062 0.000 0.856 31 R HN 0.348 nan 8.270 nan 0.000 0.436 32 M N -0.086 119.449 119.600 -0.107 0.000 2.132 32 M HA -0.134 4.346 4.480 0.000 0.000 0.263 32 M C 1.282 177.602 176.300 0.033 0.000 1.065 32 M CA 1.687 56.981 55.300 -0.010 0.000 1.122 32 M CB 0.052 32.534 32.600 -0.196 0.000 1.365 32 M HN 0.013 nan 8.290 nan 0.000 0.411 33 F N 0.435 120.427 119.950 0.070 0.000 2.234 33 F HA -0.086 4.441 4.527 0.000 0.000 0.299 33 F C 2.009 177.824 175.800 0.026 0.000 1.087 33 F CA 1.035 59.065 58.000 0.051 0.000 1.340 33 F CB -0.899 38.104 39.000 0.006 0.000 1.031 33 F HN 0.141 nan 8.300 nan 0.000 0.500 34 L N -1.666 119.644 121.223 0.145 0.000 2.162 34 L HA -0.074 4.266 4.340 0.000 0.000 0.205 34 L C 2.269 179.103 176.870 -0.061 0.000 1.086 34 L CA 0.847 55.714 54.840 0.045 0.000 0.778 34 L CB -0.577 41.488 42.059 0.011 0.000 0.928 34 L HN -0.012 nan 8.230 nan 0.000 0.446 35 S N -0.822 114.766 115.700 -0.188 0.000 2.425 35 S HA 0.101 4.571 4.470 0.000 0.000 0.225 35 S C 0.436 174.629 174.600 -0.679 0.000 1.024 35 S CA 0.606 58.496 58.200 -0.517 0.000 0.951 35 S CB 0.113 62.797 63.200 -0.859 0.000 0.796 35 S HN 0.199 nan 8.310 nan 0.000 0.498 36 F N 1.043 121.045 119.950 0.087 0.000 2.660 36 F HA 0.372 4.899 4.527 -0.000 0.000 0.352 36 F C -2.311 173.568 175.800 0.132 0.000 1.257 36 F CA -2.078 55.980 58.000 0.095 0.000 1.200 36 F CB 1.449 40.504 39.000 0.091 0.000 1.473 36 F HN -0.036 nan 8.300 nan 0.000 0.561 37 P HA -0.160 nan 4.420 nan 0.000 0.222 37 P C 1.868 179.284 177.300 0.194 0.000 1.147 37 P CA 1.391 64.604 63.100 0.187 0.000 0.790 37 P CB -0.093 31.675 31.700 0.112 0.000 0.780 38 T N -2.913 111.763 114.554 0.204 0.000 2.915 38 T HA -0.137 4.213 4.350 0.000 0.000 0.269 38 T C 1.687 176.522 174.700 0.225 0.000 1.071 38 T CA 1.948 64.148 62.100 0.167 0.000 1.132 38 T CB -1.654 67.308 68.868 0.156 0.000 0.878 38 T HN 0.228 nan 8.240 nan 0.000 0.479 39 T N -0.653 114.103 114.554 0.337 0.000 3.072 39 T HA 0.127 4.477 4.350 0.000 0.000 0.266 39 T C 1.750 176.789 174.700 0.566 0.000 1.127 39 T CA 0.518 62.909 62.100 0.485 0.000 1.107 39 T CB -0.449 68.694 68.868 0.458 0.000 0.910 39 T HN 0.478 nan 8.240 nan 0.000 0.513 40 K N 1.421 122.044 120.400 0.372 0.000 2.442 40 K HA -0.021 4.299 4.320 0.000 0.000 0.198 40 K C 2.438 179.110 176.600 0.119 0.000 1.042 40 K CA 1.388 57.784 56.287 0.181 0.000 0.958 40 K CB -0.304 32.212 32.500 0.026 0.000 0.766 40 K HN 0.655 nan 8.250 nan 0.000 0.474 41 T N -1.958 112.616 114.554 0.033 0.000 3.051 41 T HA -0.125 4.225 4.350 0.000 0.000 0.269 41 T C 1.297 175.818 174.700 -0.297 0.000 1.127 41 T CA 0.792 62.793 62.100 -0.165 0.000 1.107 41 T CB -0.240 68.452 68.868 -0.294 0.000 0.898 41 T HN 0.173 nan 8.240 nan 0.000 0.517 42 Y N -0.064 120.248 120.300 0.021 0.000 2.466 42 Y HA 0.454 5.004 4.550 -0.000 0.000 0.272 42 Y C 0.261 175.894 175.900 -0.445 0.000 1.169 42 Y CA -1.139 56.836 58.100 -0.208 0.000 1.285 42 Y CB 0.148 38.416 38.460 -0.320 0.000 1.078 42 Y HN 0.235 nan 8.280 nan 0.000 0.523 43 F N 0.369 120.301 119.950 -0.031 0.000 2.623 43 F HA 0.348 4.875 4.527 -0.000 0.000 0.361 43 F C -1.882 173.823 175.800 -0.158 0.000 1.469 43 F CA -2.063 55.766 58.000 -0.286 0.000 1.126 43 F CB 0.739 39.350 39.000 -0.648 0.000 1.221 43 F HN -0.121 nan 8.300 nan 0.000 0.536 44 P HA -0.148 nan 4.420 nan 0.000 0.229 44 P C 1.148 178.560 177.300 0.187 0.000 1.160 44 P CA 1.419 64.594 63.100 0.125 0.000 0.777 44 P CB -0.122 31.627 31.700 0.083 0.000 0.814 45 H N -2.437 116.696 119.070 0.106 0.000 2.539 45 H HA 0.242 4.798 4.556 0.000 0.000 0.267 45 H C 0.178 175.699 175.328 0.322 0.000 0.982 45 H CA -0.610 55.540 56.048 0.170 0.000 1.146 45 H CB -1.077 28.782 29.762 0.161 0.000 1.382 45 H HN 0.125 nan 8.280 nan 0.000 0.577 46 F N 1.332 121.123 119.950 -0.265 0.000 2.432 46 F HA 0.197 4.724 4.527 0.000 0.000 0.329 46 F C 0.513 176.225 175.800 -0.146 0.000 1.076 46 F CA -1.387 56.467 58.000 -0.243 0.000 1.018 46 F CB 1.555 40.378 39.000 -0.295 0.000 1.201 46 F HN -0.040 nan 8.300 nan 0.000 0.489 47 D N 3.215 123.610 120.400 -0.008 0.000 2.336 47 D HA 0.165 4.805 4.640 0.000 0.000 0.249 47 D C 0.193 176.479 176.300 -0.023 0.000 1.213 47 D CA 0.266 54.250 54.000 -0.027 0.000 0.870 47 D CB 0.813 41.579 40.800 -0.057 0.000 1.076 47 D HN 0.445 nan 8.370 nan 0.000 0.483 48 L N 2.674 123.870 121.223 -0.045 0.000 2.700 48 L HA 0.100 4.440 4.340 0.000 0.000 0.234 48 L C 1.051 177.921 176.870 -0.000 0.000 1.156 48 L CA -0.301 54.488 54.840 -0.084 0.000 0.946 48 L CB -0.174 41.725 42.059 -0.267 0.000 1.216 48 L HN 0.267 nan 8.230 nan 0.000 0.493 49 S N -1.800 113.907 115.700 0.013 0.000 2.608 49 S HA 0.032 4.502 4.470 0.000 0.000 0.261 49 S C 0.159 174.812 174.600 0.089 0.000 1.314 49 S CA -0.559 57.673 58.200 0.052 0.000 0.992 49 S CB 0.535 63.755 63.200 0.034 0.000 0.935 49 S HN 0.267 nan 8.310 nan 0.000 0.564 50 H N 0.155 119.238 119.070 0.022 0.000 2.929 50 H HA 0.324 4.880 4.556 0.000 0.000 0.317 50 H C 1.413 176.754 175.328 0.022 0.000 1.031 50 H CA 1.174 57.240 56.048 0.029 0.000 1.466 50 H CB -0.106 29.670 29.762 0.023 0.000 1.482 50 H HN 1.149 nan 8.280 nan 0.000 0.561 51 G N 3.545 112.034 108.800 -0.517 0.000 2.176 51 G HA2 -0.302 3.658 3.960 0.000 0.000 0.232 51 G HA3 -0.302 3.658 3.960 0.000 0.000 0.232 51 G C 0.354 175.144 174.900 -0.183 0.000 0.986 51 G CA 0.342 45.171 45.100 -0.451 0.000 0.643 51 G HN 0.805 nan 8.290 nan 0.000 0.522 52 S N 0.396 116.031 115.700 -0.108 0.000 2.537 52 S HA 0.555 5.025 4.470 0.000 0.000 0.286 52 S C 1.883 176.438 174.600 -0.075 0.000 1.299 52 S CA 0.733 58.888 58.200 -0.075 0.000 1.067 52 S CB 1.073 64.242 63.200 -0.051 0.000 0.864 52 S HN 1.680 nan 8.310 nan 0.000 0.494 53 A N 4.577 127.346 122.820 -0.086 0.000 1.972 53 A HA -0.094 4.226 4.320 0.000 0.000 0.219 53 A C 2.174 179.697 177.584 -0.101 0.000 1.169 53 A CA 1.491 53.482 52.037 -0.077 0.000 0.635 53 A CB -0.596 18.360 19.000 -0.074 0.000 0.810 53 A HN 0.955 nan 8.150 nan 0.000 0.446 54 Q N -0.634 119.050 119.800 -0.193 0.000 2.046 54 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 54 Q C 2.131 178.021 176.000 -0.183 0.000 0.975 54 Q CA 1.662 57.233 55.803 -0.388 0.000 0.836 54 Q CB -0.274 27.982 28.738 -0.804 0.000 0.896 54 Q HN 0.497 nan 8.270 nan 0.000 0.428 55 V N 1.206 121.112 119.914 -0.013 0.000 2.427 55 V HA -0.237 3.883 4.120 0.000 0.000 0.248 55 V C 2.028 178.224 176.094 0.170 0.000 1.051 55 V CA 1.625 64.048 62.300 0.205 0.000 1.048 55 V CB -0.373 31.569 31.823 0.199 0.000 0.666 55 V HN 0.281 nan 8.190 nan 0.000 0.456 56 K N 0.187 120.631 120.400 0.074 0.000 2.097 56 K HA -0.100 4.220 4.320 0.000 0.000 0.206 56 K C 2.244 178.889 176.600 0.075 0.000 1.049 56 K CA 1.426 57.747 56.287 0.058 0.000 0.933 56 K CB -0.569 31.937 32.500 0.011 0.000 0.717 56 K HN 0.556 nan 8.250 nan 0.000 0.442 57 G N 0.178 109.022 108.800 0.074 0.000 2.402 57 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 57 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 57 G C 1.305 176.313 174.900 0.179 0.000 1.162 57 G CA 0.953 46.106 45.100 0.089 0.000 0.777 57 G HN 0.309 nan 8.290 nan 0.000 0.539 58 H N 0.748 119.905 119.070 0.146 0.000 2.389 58 H HA 0.044 4.600 4.556 0.000 0.000 0.299 58 H C 2.697 178.136 175.328 0.185 0.000 1.081 58 H CA 1.609 57.802 56.048 0.241 0.000 1.345 58 H CB -0.528 29.483 29.762 0.415 0.000 1.393 58 H HN 0.226 nan 8.280 nan 0.000 0.520 59 G N 0.334 109.214 108.800 0.135 0.000 2.418 59 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 59 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 59 G C 1.724 176.644 174.900 0.033 0.000 1.158 59 G CA 0.822 45.954 45.100 0.054 0.000 0.771 59 G HN 0.427 nan 8.290 nan 0.000 0.545 60 K N 0.493 120.920 120.400 0.045 0.000 2.097 60 K HA -0.044 4.276 4.320 0.000 0.000 0.205 60 K C 2.447 179.073 176.600 0.042 0.000 1.050 60 K CA 1.168 57.480 56.287 0.041 0.000 0.938 60 K CB -0.142 32.380 32.500 0.038 0.000 0.718 60 K HN 0.216 nan 8.250 nan 0.000 0.442 61 K N 0.122 120.536 120.400 0.023 0.000 2.097 61 K HA -0.085 4.235 4.320 0.000 0.000 0.205 61 K C 1.992 178.593 176.600 0.001 0.000 1.050 61 K CA 1.209 57.509 56.287 0.022 0.000 0.938 61 K CB 0.025 32.544 32.500 0.031 0.000 0.718 61 K HN -0.030 nan 8.250 nan 0.000 0.442 62 V N 1.321 121.194 119.914 -0.068 0.000 2.295 62 V HA -0.255 3.865 4.120 0.000 0.000 0.246 62 V C 2.318 178.458 176.094 0.077 0.000 1.049 62 V CA 2.096 64.382 62.300 -0.023 0.000 1.024 62 V CB -0.592 31.193 31.823 -0.063 0.000 0.648 62 V HN 0.364 nan 8.190 nan 0.000 0.447 63 A N -0.207 122.687 122.820 0.123 0.000 1.898 63 A HA -0.230 4.090 4.320 0.000 0.000 0.216 63 A C 1.955 179.692 177.584 0.254 0.000 1.181 63 A CA 1.934 54.124 52.037 0.256 0.000 0.620 63 A CB -0.586 18.544 19.000 0.216 0.000 0.819 63 A HN 0.540 nan 8.150 nan 0.000 0.442 64 D N 0.105 120.599 120.400 0.156 0.000 2.178 64 D HA -0.007 4.633 4.640 0.000 0.000 0.202 64 D C 2.135 178.505 176.300 0.117 0.000 0.974 64 D CA 1.330 55.414 54.000 0.140 0.000 0.841 64 D CB -0.342 40.515 40.800 0.095 0.000 0.953 64 D HN 0.436 nan 8.370 nan 0.000 0.478 65 A N 0.398 123.271 122.820 0.089 0.000 1.930 65 A HA -0.068 4.252 4.320 0.000 0.000 0.217 65 A C 2.311 179.914 177.584 0.031 0.000 1.175 65 A CA 0.722 52.795 52.037 0.060 0.000 0.627 65 A CB -0.597 18.434 19.000 0.052 0.000 0.815 65 A HN 0.193 nan 8.150 nan 0.000 0.443 66 L N -0.913 120.321 121.223 0.017 0.000 2.109 66 L HA -0.114 4.226 4.340 0.000 0.000 0.207 66 L C 2.739 179.460 176.870 -0.248 0.000 1.086 66 L CA 1.550 56.313 54.840 -0.127 0.000 0.760 66 L CB -0.722 41.211 42.059 -0.210 0.000 0.910 66 L HN 0.318 nan 8.230 nan 0.000 0.437 67 T N -0.487 114.064 114.554 -0.006 0.000 2.720 67 T HA -0.213 4.137 4.350 0.000 0.000 0.268 67 T C 1.691 176.431 174.700 0.067 0.000 1.037 67 T CA 1.845 64.012 62.100 0.113 0.000 1.144 67 T CB -0.336 68.753 68.868 0.367 0.000 0.864 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 N N 1.447 120.207 118.700 0.101 0.000 2.166 68 N HA -0.030 4.710 4.740 0.000 0.000 0.186 68 N C 1.866 177.485 175.510 0.181 0.000 1.019 68 N CA 1.495 54.642 53.050 0.161 0.000 0.856 68 N CB -0.453 38.100 38.487 0.111 0.000 0.993 68 N HN 0.361 nan 8.380 nan 0.000 0.426 69 A N -0.143 122.733 122.820 0.092 0.000 1.930 69 A HA -0.014 4.306 4.320 0.000 0.000 0.217 69 A C 2.410 180.095 177.584 0.169 0.000 1.175 69 A CA 1.374 53.487 52.037 0.128 0.000 0.627 69 A CB -0.744 18.302 19.000 0.077 0.000 0.815 69 A HN 0.176 nan 8.150 nan 0.000 0.443 70 V N -0.140 119.789 119.914 0.024 0.000 2.343 70 V HA -0.235 3.885 4.120 0.000 0.000 0.247 70 V C 3.027 179.084 176.094 -0.062 0.000 1.051 70 V CA 1.885 64.097 62.300 -0.147 0.000 1.036 70 V CB -1.126 30.480 31.823 -0.362 0.000 0.654 70 V HN 0.595 nan 8.190 nan 0.000 0.451 71 A N -1.486 121.317 122.820 -0.029 0.000 2.019 71 A HA -0.172 4.148 4.320 0.000 0.000 0.219 71 A C 1.569 178.986 177.584 -0.278 0.000 1.164 71 A CA 1.250 53.207 52.037 -0.134 0.000 0.644 71 A CB -0.471 18.445 19.000 -0.140 0.000 0.805 71 A HN 0.712 nan 8.150 nan 0.000 0.449 72 H N -1.122 117.955 119.070 0.013 0.000 2.505 72 H HA 0.252 4.808 4.556 0.000 0.000 0.260 72 H C 0.859 176.204 175.328 0.028 0.000 1.232 72 H CA 0.060 56.119 56.048 0.018 0.000 0.991 72 H CB 0.564 30.337 29.762 0.018 0.000 1.729 72 H HN 0.227 nan 8.280 nan 0.000 0.561 73 V N 0.345 120.312 119.914 0.090 0.000 3.217 73 V HA -0.104 4.016 4.120 0.000 0.000 0.264 73 V C 1.074 177.218 176.094 0.082 0.000 1.135 73 V CA 1.270 63.635 62.300 0.108 0.000 1.142 73 V CB 0.130 31.992 31.823 0.065 0.000 0.754 73 V HN 0.381 nan 8.190 nan 0.000 0.484 74 D N 0.132 120.569 120.400 0.062 0.000 2.349 74 D HA 0.039 4.679 4.640 0.000 0.000 0.224 74 D C 0.467 176.802 176.300 0.057 0.000 1.029 74 D CA 0.740 54.769 54.000 0.049 0.000 0.879 74 D CB 0.397 41.217 40.800 0.033 0.000 0.906 74 D HN 0.568 nan 8.370 nan 0.000 0.528 75 D N -0.515 119.935 120.400 0.083 0.000 3.216 75 D HA 0.139 4.779 4.640 0.000 0.000 0.348 75 D C 1.211 177.547 176.300 0.061 0.000 1.407 75 D CA -0.078 53.966 54.000 0.072 0.000 0.744 75 D CB 0.032 40.892 40.800 0.100 0.000 1.264 75 D HN -0.204 nan 8.370 nan 0.000 0.543 76 M N -0.034 119.595 119.600 0.050 0.000 2.175 76 M HA 0.052 4.532 4.480 0.000 0.000 0.264 76 M C -0.875 175.415 176.300 -0.017 0.000 1.063 76 M CA 1.307 56.621 55.300 0.023 0.000 1.119 76 M CB -0.821 31.786 32.600 0.012 0.000 1.377 76 M HN 0.099 nan 8.290 nan 0.000 0.415 77 P HA -0.147 nan 4.420 nan 0.000 0.216 77 P C 0.817 178.101 177.300 -0.027 0.000 1.150 77 P CA 1.410 64.494 63.100 -0.027 0.000 0.837 77 P CB -0.159 31.529 31.700 -0.020 0.000 0.786 78 N N -0.754 117.929 118.700 -0.027 0.000 2.250 78 N HA -0.047 4.694 4.740 0.000 0.000 0.181 78 N C 1.617 177.083 175.510 -0.074 0.000 1.017 78 N CA 1.051 54.078 53.050 -0.038 0.000 0.866 78 N CB -0.669 37.799 38.487 -0.031 0.000 0.985 78 N HN -0.088 nan 8.380 nan 0.000 0.429 79 A N 0.153 122.905 122.820 -0.112 0.000 1.969 79 A HA 0.036 4.356 4.320 0.000 0.000 0.218 79 A C 1.738 179.261 177.584 -0.102 0.000 1.169 79 A CA 0.872 52.793 52.037 -0.194 0.000 0.635 79 A CB -0.447 18.396 19.000 -0.261 0.000 0.810 79 A HN 0.360 nan 8.150 nan 0.000 0.445 80 L N -0.722 120.466 121.223 -0.059 0.000 2.700 80 L HA 0.108 4.448 4.340 0.000 0.000 0.234 80 L C 2.218 179.083 176.870 -0.009 0.000 1.156 80 L CA 0.321 55.143 54.840 -0.029 0.000 0.946 80 L CB 0.023 42.058 42.059 -0.040 0.000 1.216 80 L HN 0.405 nan 8.230 nan 0.000 0.493 81 S N 1.094 116.786 115.700 -0.013 0.000 2.359 81 S HA -0.255 4.215 4.470 0.000 0.000 0.223 81 S C 2.169 176.786 174.600 0.028 0.000 1.039 81 S CA 1.879 60.082 58.200 0.005 0.000 1.042 81 S CB 0.096 63.296 63.200 -0.000 0.000 0.915 81 S HN 0.538 nan 8.310 nan 0.000 0.439 82 A N 0.719 123.557 122.820 0.030 0.000 2.015 82 A HA 0.145 4.465 4.320 0.000 0.000 0.219 82 A C 2.168 179.798 177.584 0.078 0.000 1.163 82 A CA 0.984 53.050 52.037 0.048 0.000 0.646 82 A CB -0.514 18.508 19.000 0.038 0.000 0.806 82 A HN 0.574 nan 8.150 nan 0.000 0.448 83 L N -0.225 121.056 121.223 0.096 0.000 2.179 83 L HA -0.102 4.238 4.340 0.000 0.000 0.208 83 L C 2.695 179.713 176.870 0.247 0.000 1.096 83 L CA 1.304 56.260 54.840 0.193 0.000 0.779 83 L CB -0.316 41.845 42.059 0.170 0.000 0.922 83 L HN 0.408 nan 8.230 nan 0.000 0.443 84 S N -0.492 115.274 115.700 0.110 0.000 2.383 84 S HA -0.157 4.313 4.470 0.000 0.000 0.227 84 S C 1.418 176.039 174.600 0.036 0.000 1.026 84 S CA 1.056 59.302 58.200 0.076 0.000 0.981 84 S CB -0.308 62.901 63.200 0.014 0.000 0.818 84 S HN 0.403 nan 8.310 nan 0.000 0.472 85 D N 1.520 121.947 120.400 0.045 0.000 2.123 85 D HA -0.065 4.575 4.640 0.000 0.000 0.196 85 D C 1.858 178.161 176.300 0.006 0.000 0.992 85 D CA 0.669 54.704 54.000 0.059 0.000 0.833 85 D CB -0.421 40.459 40.800 0.133 0.000 0.954 85 D HN 0.242 nan 8.370 nan 0.000 0.455 86 L N 0.141 121.389 121.223 0.041 0.000 2.044 86 L HA -0.111 4.229 4.340 0.000 0.000 0.205 86 L C 1.949 178.749 176.870 -0.117 0.000 1.075 86 L CA 1.876 56.700 54.840 -0.027 0.000 0.747 86 L CB -0.485 41.554 42.059 -0.034 0.000 0.903 86 L HN 0.016 nan 8.230 nan 0.000 0.435 87 H N -1.168 117.885 119.070 -0.029 0.000 2.436 87 H HA 0.163 4.719 4.556 0.000 0.000 0.294 87 H C 2.114 177.265 175.328 -0.294 0.000 1.048 87 H CA 1.078 57.119 56.048 -0.011 0.000 1.353 87 H CB -0.158 29.739 29.762 0.226 0.000 1.414 87 H HN 0.456 nan 8.280 nan 0.000 0.536 88 A N 0.255 122.839 122.820 -0.393 0.000 1.897 88 A HA -0.144 4.176 4.320 0.000 0.000 0.215 88 A C 1.385 178.506 177.584 -0.772 0.000 1.181 88 A CA 1.559 52.998 52.037 -0.997 0.000 0.620 88 A CB -0.126 18.272 19.000 -1.003 0.000 0.821 88 A HN 0.444 nan 8.150 nan 0.000 0.443 89 H N -2.186 116.771 119.070 -0.190 0.000 2.750 89 H HA 0.222 4.778 4.556 0.000 0.000 0.263 89 H C 1.659 176.919 175.328 -0.113 0.000 0.964 89 H CA 1.171 57.138 56.048 -0.136 0.000 1.205 89 H CB 0.507 30.217 29.762 -0.086 0.000 1.454 89 H HN 0.603 nan 8.280 nan 0.000 0.503 90 K N 0.525 120.902 120.400 -0.039 0.000 2.353 90 K HA 0.169 4.489 4.320 0.000 0.000 0.206 90 K C 1.726 178.274 176.600 -0.086 0.000 1.191 90 K CA 0.072 56.330 56.287 -0.049 0.000 0.897 90 K CB 0.462 32.932 32.500 -0.049 0.000 1.283 90 K HN -0.039 nan 8.250 nan 0.000 0.477 91 L N 0.916 122.060 121.223 -0.131 0.000 2.044 91 L HA 0.083 4.423 4.340 0.000 0.000 0.205 91 L C 0.400 177.237 176.870 -0.055 0.000 1.075 91 L CA 0.703 55.466 54.840 -0.129 0.000 0.747 91 L CB -0.253 41.668 42.059 -0.230 0.000 0.903 91 L HN 0.226 nan 8.230 nan 0.000 0.435 92 R N -0.185 120.265 120.500 -0.083 0.000 3.209 92 R HA -0.126 4.214 4.340 0.000 0.000 0.252 92 R C -0.801 175.568 176.300 0.115 0.000 0.958 92 R CA -0.244 55.815 56.100 -0.069 0.000 0.651 92 R CB -1.893 28.382 30.300 -0.042 0.000 1.142 92 R HN 0.059 nan 8.270 nan 0.000 0.441 93 V N 1.374 121.364 119.914 0.127 0.000 2.470 93 V HA -0.004 4.116 4.120 0.000 0.000 0.276 93 V C 1.173 177.425 176.094 0.264 0.000 1.040 93 V CA -0.120 62.138 62.300 -0.070 0.000 1.008 93 V CB 1.177 32.893 31.823 -0.179 0.000 0.990 93 V HN 0.261 nan 8.190 nan 0.000 0.477 94 D N 7.166 127.711 120.400 0.241 0.000 2.487 94 D HA 0.021 4.661 4.640 0.000 0.000 0.243 94 D C -1.500 174.921 176.300 0.202 0.000 1.154 94 D CA -1.122 53.031 54.000 0.256 0.000 0.876 94 D CB 1.828 42.778 40.800 0.250 0.000 1.161 94 D HN 0.273 nan 8.370 nan 0.000 0.478 95 P HA -0.180 nan 4.420 nan 0.000 0.219 95 P C 1.487 178.846 177.300 0.099 0.000 1.144 95 P CA 0.882 63.972 63.100 -0.017 0.000 0.806 95 P CB 0.050 31.593 31.700 -0.262 0.000 0.771 96 V N -3.201 116.754 119.914 0.068 0.000 2.759 96 V HA -0.136 3.984 4.120 0.000 0.000 0.256 96 V C 1.733 177.845 176.094 0.029 0.000 1.080 96 V CA 1.741 64.060 62.300 0.032 0.000 1.101 96 V CB -1.342 30.492 31.823 0.019 0.000 0.698 96 V HN 0.094 nan 8.190 nan 0.000 0.477 97 N N 0.051 118.781 118.700 0.050 0.000 2.457 97 N HA 0.053 4.793 4.740 0.000 0.000 0.180 97 N C 1.487 176.916 175.510 -0.136 0.000 1.050 97 N CA 1.305 54.319 53.050 -0.061 0.000 0.906 97 N CB -0.206 38.214 38.487 -0.112 0.000 0.968 97 N HN 0.606 nan 8.380 nan 0.000 0.445 98 F N 1.884 121.771 119.950 -0.105 0.000 2.325 98 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 98 F C 2.461 178.204 175.800 -0.095 0.000 1.090 98 F CA 0.776 58.710 58.000 -0.109 0.000 1.392 98 F CB 0.041 38.950 39.000 -0.153 0.000 1.053 98 F HN 0.015 nan 8.300 nan 0.000 0.521 99 K N 0.957 121.394 120.400 0.061 0.000 2.217 99 K HA -0.087 4.233 4.320 0.000 0.000 0.202 99 K C 1.695 178.263 176.600 -0.053 0.000 1.051 99 K CA 1.165 57.452 56.287 -0.000 0.000 0.952 99 K CB -0.258 32.220 32.500 -0.036 0.000 0.736 99 K HN 0.333 nan 8.250 nan 0.000 0.453 100 L N 0.736 121.868 121.223 -0.151 0.000 2.131 100 L HA -0.085 4.255 4.340 0.000 0.000 0.206 100 L C 2.487 179.342 176.870 -0.024 0.000 1.087 100 L CA 0.222 54.895 54.840 -0.278 0.000 0.767 100 L CB -0.410 41.356 42.059 -0.489 0.000 0.917 100 L HN 0.176 nan 8.230 nan 0.000 0.441 101 L N -0.572 120.630 121.223 -0.034 0.000 2.109 101 L HA -0.090 4.250 4.340 0.000 0.000 0.207 101 L C 2.559 179.454 176.870 0.042 0.000 1.086 101 L CA 1.602 56.436 54.840 -0.011 0.000 0.760 101 L CB -0.430 41.582 42.059 -0.078 0.000 0.910 101 L HN 0.042 nan 8.230 nan 0.000 0.437 102 S N -1.212 114.523 115.700 0.058 0.000 2.368 102 S HA -0.256 4.215 4.470 0.000 0.000 0.225 102 S C 1.973 176.660 174.600 0.145 0.000 1.030 102 S CA 1.342 59.597 58.200 0.092 0.000 0.999 102 S CB -0.655 62.596 63.200 0.084 0.000 0.844 102 S HN 0.677 nan 8.310 nan 0.000 0.459 103 H N 0.056 119.169 119.070 0.071 0.000 2.353 103 H HA -0.107 4.450 4.556 0.000 0.000 0.300 103 H C 2.001 177.397 175.328 0.113 0.000 1.090 103 H CA 1.735 57.849 56.048 0.111 0.000 1.327 103 H CB -0.299 29.536 29.762 0.122 0.000 1.383 103 H HN 0.400 nan 8.280 nan 0.000 0.508 104 C N 0.541 119.849 119.300 0.013 0.000 2.432 104 C HA -0.078 4.382 4.460 0.000 0.000 0.280 104 C C 2.910 177.855 174.990 -0.076 0.000 1.353 104 C CA 0.311 59.289 59.018 -0.068 0.000 1.766 104 C CB -1.066 26.702 27.740 0.045 0.000 1.924 104 C HN 0.483 nan 8.230 nan 0.000 0.509 105 L N -0.049 121.171 121.223 -0.004 0.000 2.056 105 L HA -0.058 4.282 4.340 0.000 0.000 0.207 105 L C 2.278 179.155 176.870 0.012 0.000 1.078 105 L CA 1.580 56.447 54.840 0.045 0.000 0.749 105 L CB -0.620 41.512 42.059 0.123 0.000 0.901 105 L HN 0.136 nan 8.230 nan 0.000 0.433 106 L N -1.365 119.861 121.223 0.005 0.000 2.017 106 L HA -0.183 4.157 4.340 0.000 0.000 0.208 106 L C 2.471 179.179 176.870 -0.271 0.000 1.073 106 L CA 1.499 56.328 54.840 -0.018 0.000 0.745 106 L CB -0.827 41.288 42.059 0.092 0.000 0.894 106 L HN 0.056 nan 8.230 nan 0.000 0.432 107 V N -1.026 118.700 119.914 -0.314 0.000 2.332 107 V HA -0.325 3.795 4.120 0.000 0.000 0.248 107 V C 2.420 178.317 176.094 -0.328 0.000 1.055 107 V CA 2.190 64.278 62.300 -0.354 0.000 1.038 107 V CB -0.964 30.656 31.823 -0.339 0.000 0.651 107 V HN 0.498 nan 8.190 nan 0.000 0.450 108 T N 0.393 114.807 114.554 -0.235 0.000 2.746 108 T HA -0.124 4.226 4.350 0.000 0.000 0.267 108 T C 1.867 176.408 174.700 -0.266 0.000 1.039 108 T CA 1.490 63.475 62.100 -0.191 0.000 1.142 108 T CB -0.276 68.522 68.868 -0.116 0.000 0.866 108 T HN 0.307 nan 8.240 nan 0.000 0.444 109 L N 0.649 121.697 121.223 -0.292 0.000 2.093 109 L HA -0.018 4.322 4.340 0.000 0.000 0.208 109 L C 3.072 179.614 176.870 -0.547 0.000 1.085 109 L CA 1.022 55.676 54.840 -0.310 0.000 0.755 109 L CB -0.703 41.292 42.059 -0.108 0.000 0.904 109 L HN 0.245 nan 8.230 nan 0.000 0.435 110 A N 0.236 122.488 122.820 -0.946 0.000 1.933 110 A HA -0.159 4.161 4.320 0.000 0.000 0.218 110 A C 2.461 179.723 177.584 -0.537 0.000 1.175 110 A CA 1.747 53.112 52.037 -1.120 0.000 0.628 110 A CB -0.573 17.753 19.000 -1.124 0.000 0.814 110 A HN 0.399 nan 8.150 nan 0.000 0.444 111 A N -1.896 120.646 122.820 -0.463 0.000 2.067 111 A HA 0.015 4.335 4.320 0.000 0.000 0.217 111 A C 1.717 178.945 177.584 -0.593 0.000 1.156 111 A CA 1.568 53.327 52.037 -0.464 0.000 0.683 111 A CB -0.519 18.193 19.000 -0.480 0.000 0.808 111 A HN 0.694 nan 8.150 nan 0.000 0.455 112 H N -1.993 116.845 119.070 -0.386 0.000 2.874 112 H HA 0.418 4.974 4.556 0.000 0.000 0.264 112 H C -0.099 175.097 175.328 -0.219 0.000 1.007 112 H CA 0.040 55.873 56.048 -0.358 0.000 1.207 112 H CB 0.606 29.964 29.762 -0.674 0.000 1.487 112 H HN 0.235 nan 8.280 nan 0.000 0.505 113 L N 2.702 123.868 121.223 -0.095 0.000 2.679 113 L HA 0.228 4.568 4.340 0.000 0.000 0.238 113 L C -1.682 175.190 176.870 0.004 0.000 1.330 113 L CA -1.270 53.563 54.840 -0.011 0.000 0.935 113 L CB 1.315 43.398 42.059 0.039 0.000 1.243 113 L HN 0.100 nan 8.230 nan 0.000 0.484 114 P HA -0.167 nan 4.420 nan 0.000 0.216 114 P C 1.251 178.580 177.300 0.048 0.000 1.153 114 P CA 1.229 64.329 63.100 0.001 0.000 0.848 114 P CB 0.538 32.224 31.700 -0.022 0.000 0.787 115 A N -0.033 122.815 122.820 0.046 0.000 2.081 115 A HA -0.035 4.285 4.320 0.000 0.000 0.214 115 A C 2.010 179.639 177.584 0.075 0.000 1.158 115 A CA 0.704 52.773 52.037 0.053 0.000 0.724 115 A CB -0.447 18.575 19.000 0.037 0.000 0.826 115 A HN 0.099 nan 8.150 nan 0.000 0.463 116 E N -1.042 119.218 120.200 0.101 0.000 2.250 116 E HA 0.014 4.364 4.350 0.000 0.000 0.192 116 E C -0.059 176.633 176.600 0.155 0.000 0.986 116 E CA 0.104 56.570 56.400 0.111 0.000 0.849 116 E CB -0.277 29.492 29.700 0.115 0.000 0.797 116 E HN 0.530 nan 8.360 nan 0.000 0.482 117 F N 3.362 123.320 119.950 0.014 0.000 2.669 117 F HA 0.129 4.656 4.527 0.000 0.000 0.353 117 F C 0.246 176.066 175.800 0.034 0.000 1.192 117 F CA -0.063 57.945 58.000 0.014 0.000 1.317 117 F CB -0.271 38.710 39.000 -0.032 0.000 1.652 117 F HN -0.316 nan 8.300 nan 0.000 0.608 118 T N 3.929 118.462 114.554 -0.036 0.000 2.903 118 T HA 0.019 4.369 4.350 0.000 0.000 0.314 118 T C -1.163 173.451 174.700 -0.142 0.000 1.078 118 T CA -0.727 61.340 62.100 -0.054 0.000 1.114 118 T CB 1.135 69.989 68.868 -0.024 0.000 0.987 118 T HN 0.218 nan 8.240 nan 0.000 0.548 119 P HA -0.108 nan 4.420 nan 0.000 0.216 119 P C 1.242 178.484 177.300 -0.097 0.000 1.153 119 P CA 1.167 64.224 63.100 -0.072 0.000 0.858 119 P CB 0.012 31.688 31.700 -0.041 0.000 0.789 120 A N -0.941 121.836 122.820 -0.072 0.000 1.969 120 A HA -0.117 4.204 4.320 0.000 0.000 0.218 120 A C 2.305 179.854 177.584 -0.059 0.000 1.169 120 A CA 1.536 53.538 52.037 -0.058 0.000 0.635 120 A CB -1.532 17.447 19.000 -0.035 0.000 0.810 120 A HN 0.061 nan 8.150 nan 0.000 0.445 121 V N -0.910 118.956 119.914 -0.081 0.000 2.591 121 V HA -0.207 3.913 4.120 0.000 0.000 0.249 121 V C 2.307 178.339 176.094 -0.103 0.000 1.053 121 V CA 1.912 64.173 62.300 -0.065 0.000 1.068 121 V CB -0.910 30.885 31.823 -0.046 0.000 0.689 121 V HN 0.853 nan 8.190 nan 0.000 0.462 122 H N 0.358 119.158 119.070 -0.450 0.000 2.352 122 H HA -0.181 4.375 4.556 0.000 0.000 0.299 122 H C 2.256 177.483 175.328 -0.168 0.000 1.097 122 H CA 1.431 57.152 56.048 -0.546 0.000 1.311 122 H CB 0.155 29.476 29.762 -0.734 0.000 1.377 122 H HN 0.422 nan 8.280 nan 0.000 0.504 123 A N 0.074 122.863 122.820 -0.050 0.000 1.902 123 A HA -0.160 4.160 4.320 0.000 0.000 0.217 123 A C 2.582 180.183 177.584 0.028 0.000 1.181 123 A CA 1.753 53.757 52.037 -0.055 0.000 0.623 123 A CB -0.726 18.226 19.000 -0.080 0.000 0.818 123 A HN 0.483 nan 8.150 nan 0.000 0.443 124 S N -0.251 115.469 115.700 0.033 0.000 2.383 124 S HA -0.046 4.424 4.470 0.000 0.000 0.227 124 S C 1.813 176.492 174.600 0.132 0.000 1.026 124 S CA 1.289 59.526 58.200 0.062 0.000 0.981 124 S CB -0.390 62.830 63.200 0.033 0.000 0.818 124 S HN 0.492 nan 8.310 nan 0.000 0.472 125 L N 0.991 122.311 121.223 0.162 0.000 2.093 125 L HA -0.124 4.216 4.340 0.000 0.000 0.208 125 L C 2.329 179.372 176.870 0.288 0.000 1.085 125 L CA 1.278 56.277 54.840 0.265 0.000 0.755 125 L CB -0.441 41.799 42.059 0.302 0.000 0.904 125 L HN 0.248 nan 8.230 nan 0.000 0.435 126 D N 0.059 120.602 120.400 0.238 0.000 2.144 126 D HA -0.174 4.466 4.640 0.000 0.000 0.200 126 D C 2.160 178.538 176.300 0.130 0.000 0.978 126 D CA 1.223 55.342 54.000 0.198 0.000 0.833 126 D CB 0.216 41.125 40.800 0.183 0.000 0.961 126 D HN 0.089 nan 8.370 nan 0.000 0.470 127 K N -0.871 119.600 120.400 0.119 0.000 2.097 127 K HA -0.099 4.221 4.320 0.000 0.000 0.205 127 K C 1.982 178.649 176.600 0.112 0.000 1.050 127 K CA 0.773 57.112 56.287 0.086 0.000 0.938 127 K CB -0.273 32.273 32.500 0.076 0.000 0.718 127 K HN 0.185 nan 8.250 nan 0.000 0.442 128 F N 1.770 121.728 119.950 0.013 0.000 2.134 128 F HA -0.125 4.401 4.527 -0.000 0.000 0.299 128 F C 1.640 177.431 175.800 -0.015 0.000 1.097 128 F CA 1.291 59.286 58.000 -0.009 0.000 1.264 128 F CB -0.202 38.791 39.000 -0.011 0.000 1.001 128 F HN -0.121 nan 8.300 nan 0.000 0.479 129 L N -0.133 121.018 121.223 -0.120 0.000 2.217 129 L HA -0.092 4.248 4.340 0.000 0.000 0.211 129 L C 2.688 179.455 176.870 -0.171 0.000 1.107 129 L CA 0.890 55.593 54.840 -0.228 0.000 0.783 129 L CB -1.018 41.040 42.059 -0.002 0.000 0.919 129 L HN 0.271 nan 8.230 nan 0.000 0.442 130 A N -0.877 121.888 122.820 -0.092 0.000 1.968 130 A HA -0.120 4.200 4.320 0.000 0.000 0.217 130 A C 2.482 179.984 177.584 -0.136 0.000 1.169 130 A CA 1.637 53.621 52.037 -0.087 0.000 0.638 130 A CB -0.312 18.664 19.000 -0.040 0.000 0.812 130 A HN 0.330 nan 8.150 nan 0.000 0.446 131 S N -0.447 115.160 115.700 -0.156 0.000 2.387 131 S HA -0.084 4.386 4.470 0.000 0.000 0.226 131 S C 1.858 176.315 174.600 -0.239 0.000 1.026 131 S CA 1.249 59.352 58.200 -0.162 0.000 0.972 131 S CB -0.280 62.857 63.200 -0.106 0.000 0.814 131 S HN 0.333 nan 8.310 nan 0.000 0.477 132 V N 1.653 121.342 119.914 -0.376 0.000 2.343 132 V HA -0.140 3.980 4.120 0.000 0.000 0.247 132 V C 2.406 178.340 176.094 -0.266 0.000 1.051 132 V CA 1.760 63.843 62.300 -0.360 0.000 1.036 132 V CB -0.832 30.690 31.823 -0.501 0.000 0.654 132 V HN 0.414 nan 8.190 nan 0.000 0.451 133 S N -0.354 115.203 115.700 -0.239 0.000 2.368 133 S HA -0.205 4.265 4.470 0.000 0.000 0.225 133 S C 2.101 176.458 174.600 -0.406 0.000 1.030 133 S CA 1.977 60.009 58.200 -0.281 0.000 0.999 133 S CB -0.407 62.697 63.200 -0.160 0.000 0.844 133 S HN 0.680 nan 8.310 nan 0.000 0.459 134 T N 2.022 116.405 114.554 -0.285 0.000 2.746 134 T HA -0.062 4.288 4.350 0.000 0.000 0.267 134 T C 1.928 176.485 174.700 -0.238 0.000 1.039 134 T CA 1.239 63.188 62.100 -0.252 0.000 1.142 134 T CB -0.403 68.363 68.868 -0.171 0.000 0.866 134 T HN 0.181 nan 8.240 nan 0.000 0.444 135 V N 1.505 121.296 119.914 -0.205 0.000 2.343 135 V HA -0.073 4.047 4.120 0.000 0.000 0.247 135 V C 2.402 178.382 176.094 -0.189 0.000 1.051 135 V CA 1.395 63.598 62.300 -0.161 0.000 1.036 135 V CB -0.587 31.157 31.823 -0.132 0.000 0.654 135 V HN 0.461 nan 8.190 nan 0.000 0.451 136 L N 0.620 121.679 121.223 -0.274 0.000 2.465 136 L HA -0.058 4.282 4.340 0.000 0.000 0.224 136 L C 2.074 178.748 176.870 -0.327 0.000 1.145 136 L CA 1.663 56.334 54.840 -0.281 0.000 0.834 136 L CB -0.649 41.193 42.059 -0.360 0.000 0.944 136 L HN 0.593 nan 8.230 nan 0.000 0.451 137 T N -6.848 107.416 114.554 -0.484 0.000 3.129 137 T HA 0.114 4.464 4.350 0.000 0.000 0.267 137 T C 1.588 176.151 174.700 -0.228 0.000 1.018 137 T CA -0.057 61.704 62.100 -0.566 0.000 0.903 137 T CB 0.615 68.896 68.868 -0.978 0.000 1.067 137 T HN -0.059 nan 8.240 nan 0.000 0.549 138 S N 1.845 117.469 115.700 -0.127 0.000 2.419 138 S HA 0.030 4.500 4.470 0.000 0.000 0.233 138 S C 1.501 176.109 174.600 0.014 0.000 1.016 138 S CA 0.954 59.116 58.200 -0.062 0.000 0.974 138 S CB -0.133 63.034 63.200 -0.055 0.000 0.786 138 S HN 0.566 nan 8.310 nan 0.000 0.492 139 K N -0.723 119.717 120.400 0.066 0.000 2.455 139 K HA 0.252 4.572 4.320 0.000 0.000 0.206 139 K C 0.426 177.055 176.600 0.049 0.000 1.027 139 K CA -0.172 56.149 56.287 0.056 0.000 1.113 139 K CB 0.275 32.789 32.500 0.023 0.000 0.850 139 K HN 0.347 nan 8.250 nan 0.000 0.503 140 Y N 1.714 121.949 120.300 -0.108 0.000 2.242 140 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 140 Y C 1.135 177.029 175.900 -0.010 0.000 1.137 140 Y CA 0.853 58.897 58.100 -0.094 0.000 1.181 140 Y CB 0.432 38.842 38.460 -0.083 0.000 0.989 140 Y HN 0.101 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535