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 2wqy_1_P DATA FIRST_RESID 2 DATA SEQUENCE ATTAKEEMAR FWEKNTKSSR PLSPHISIYK WSLPMAMSIT HRGTGVALSL DATA SEQUENCE GVSLFSVAAL LLPEQFPHYV AVVKSLSLSP ALIYSAKFAL VFPLSYHTWN DATA SEQUENCE GIRHLVWDMG KGFKLSQVEQ SGVVVLILTL LSSAGIAAIS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 T N 1.725 116.283 114.554 0.006 0.000 2.893 3 T HA 0.721 5.069 4.350 -0.003 0.000 0.291 3 T C 0.408 175.113 174.700 0.008 0.000 1.028 3 T CA 0.211 62.317 62.100 0.010 0.000 0.995 3 T CB 1.543 70.419 68.868 0.014 0.000 1.051 3 T HN 1.358 nan 8.240 nan 0.000 0.470 4 T N -0.199 114.362 114.554 0.011 0.000 2.828 4 T HA 0.515 4.863 4.350 -0.003 0.000 0.290 4 T C 1.756 176.463 174.700 0.011 0.000 1.019 4 T CA -0.251 61.855 62.100 0.009 0.000 1.031 4 T CB 0.749 69.624 68.868 0.012 0.000 1.001 4 T HN 0.605 nan 8.240 nan 0.000 0.531 5 A N 1.300 124.124 122.820 0.006 0.000 1.940 5 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 5 A C 2.398 179.994 177.584 0.019 0.000 1.176 5 A CA 1.477 53.515 52.037 0.003 0.000 0.631 5 A CB -0.791 18.207 19.000 -0.004 0.000 0.814 5 A HN 0.913 nan 8.150 nan 0.000 0.446 6 K N -0.414 120.002 120.400 0.026 0.000 2.057 6 K HA -0.153 4.166 4.320 -0.003 0.000 0.206 6 K C 1.922 178.557 176.600 0.058 0.000 1.050 6 K CA 1.598 57.911 56.287 0.043 0.000 0.935 6 K CB -0.205 32.316 32.500 0.034 0.000 0.715 6 K HN 0.671 nan 8.250 nan 0.000 0.439 7 E N 0.883 121.110 120.200 0.046 0.000 2.106 7 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 7 E C 1.928 178.566 176.600 0.064 0.000 0.984 7 E CA 0.992 57.423 56.400 0.052 0.000 0.806 7 E CB 0.022 29.744 29.700 0.036 0.000 0.750 7 E HN 0.337 nan 8.360 nan 0.000 0.458 8 E N 0.576 120.805 120.200 0.050 0.000 2.077 8 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 8 E C 2.065 178.717 176.600 0.086 0.000 0.989 8 E CA 1.106 57.536 56.400 0.051 0.000 0.800 8 E CB -0.041 29.669 29.700 0.016 0.000 0.746 8 E HN 0.231 nan 8.360 nan 0.000 0.452 9 M N 0.236 119.889 119.600 0.088 0.000 2.086 9 M HA -0.172 4.306 4.480 -0.003 0.000 0.261 9 M C 2.448 178.937 176.300 0.315 0.000 1.067 9 M CA 1.560 56.953 55.300 0.156 0.000 1.116 9 M CB -0.182 32.518 32.600 0.167 0.000 1.348 9 M HN 0.146 nan 8.290 nan 0.000 0.407 10 A N 1.143 124.110 122.820 0.245 0.000 1.902 10 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 10 A C 2.118 179.833 177.584 0.218 0.000 1.181 10 A CA 1.763 53.953 52.037 0.255 0.000 0.623 10 A CB -0.709 18.380 19.000 0.148 0.000 0.818 10 A HN 0.584 nan 8.150 nan 0.000 0.443 11 R N -1.697 118.894 120.500 0.151 0.000 2.092 11 R HA -0.075 4.264 4.340 -0.003 0.000 0.231 11 R C 2.045 178.397 176.300 0.087 0.000 1.119 11 R CA 1.426 57.586 56.100 0.100 0.000 0.970 11 R CB -0.912 29.428 30.300 0.066 0.000 0.864 11 R HN 0.466 nan 8.270 nan 0.000 0.440 12 F N 1.409 121.323 119.950 -0.059 0.000 2.065 12 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 12 F C 1.650 177.313 175.800 -0.227 0.000 1.112 12 F CA 1.403 59.283 58.000 -0.201 0.000 1.212 12 F CB -0.328 38.461 39.000 -0.352 0.000 0.975 12 F HN -0.053 nan 8.300 nan 0.000 0.476 13 W N 0.642 121.969 121.300 0.045 0.000 2.418 13 W HA -0.072 4.587 4.660 -0.003 0.000 0.292 13 W C 2.605 179.055 176.519 -0.115 0.000 1.213 13 W CA 1.050 58.344 57.345 -0.084 0.000 1.283 13 W CB -0.506 29.000 29.460 0.077 0.000 1.119 13 W HN 0.052 nan 8.180 nan 0.000 0.542 14 E N 1.372 121.660 120.200 0.147 0.000 2.077 14 E HA -0.245 4.104 4.350 -0.003 0.000 0.193 14 E C 2.009 178.602 176.600 -0.011 0.000 0.989 14 E CA 1.334 57.777 56.400 0.071 0.000 0.800 14 E CB -0.212 29.527 29.700 0.066 0.000 0.746 14 E HN 0.280 nan 8.360 nan 0.000 0.452 15 K N 0.251 120.606 120.400 -0.074 0.000 1.985 15 K HA -0.143 4.176 4.320 -0.003 0.000 0.210 15 K C 1.908 178.408 176.600 -0.166 0.000 1.047 15 K CA 1.532 57.749 56.287 -0.117 0.000 0.932 15 K CB -0.114 32.301 32.500 -0.141 0.000 0.716 15 K HN 0.052 nan 8.250 nan 0.000 0.439 16 N N 0.324 118.834 118.700 -0.317 0.000 2.142 16 N HA -0.124 4.615 4.740 -0.003 0.000 0.186 16 N C 1.893 177.326 175.510 -0.129 0.000 1.023 16 N CA 1.934 54.803 53.050 -0.303 0.000 0.852 16 N CB -0.448 37.677 38.487 -0.602 0.000 0.998 16 N HN 0.501 nan 8.380 nan 0.000 0.424 17 T N 0.094 114.623 114.554 -0.041 0.000 2.881 17 T HA -0.134 4.215 4.350 -0.003 0.000 0.270 17 T C 1.574 176.279 174.700 0.009 0.000 1.068 17 T CA 1.135 63.258 62.100 0.038 0.000 1.131 17 T CB -0.153 68.775 68.868 0.101 0.000 0.871 17 T HN 0.422 nan 8.240 nan 0.000 0.479 18 K N 1.661 122.054 120.400 -0.011 0.000 2.374 18 K HA 0.253 4.572 4.320 -0.003 0.000 0.196 18 K C 0.926 177.513 176.600 -0.021 0.000 1.023 18 K CA -0.184 56.097 56.287 -0.010 0.000 1.103 18 K CB 0.278 32.774 32.500 -0.006 0.000 0.848 18 K HN 0.451 nan 8.250 nan 0.000 0.528 19 S N 0.314 115.992 115.700 -0.037 0.000 2.713 19 S HA 0.157 4.625 4.470 -0.003 0.000 0.277 19 S C 0.746 175.331 174.600 -0.025 0.000 1.168 19 S CA -0.310 57.866 58.200 -0.039 0.000 0.994 19 S CB 1.372 64.533 63.200 -0.064 0.000 1.054 19 S HN 0.261 nan 8.310 nan 0.000 0.555 20 S N -1.000 114.687 115.700 -0.021 0.000 2.572 20 S HA 0.278 4.746 4.470 -0.003 0.000 0.228 20 S C 0.341 174.934 174.600 -0.011 0.000 0.963 20 S CA -0.735 57.458 58.200 -0.011 0.000 0.939 20 S CB -0.400 62.795 63.200 -0.007 0.000 0.804 20 S HN 0.624 nan 8.310 nan 0.000 0.480 21 R N 3.232 123.718 120.500 -0.023 0.000 2.489 21 R HA 0.304 4.643 4.340 -0.003 0.000 0.287 21 R C -2.113 174.184 176.300 -0.005 0.000 1.053 21 R CA -0.996 55.092 56.100 -0.020 0.000 1.036 21 R CB -0.066 30.208 30.300 -0.043 0.000 0.966 21 R HN 0.351 nan 8.270 nan 0.000 0.432 22 P HA 0.144 nan 4.420 nan 0.000 0.278 22 P C -1.087 176.235 177.300 0.036 0.000 1.258 22 P CA -0.676 62.438 63.100 0.024 0.000 0.811 22 P CB 0.802 32.517 31.700 0.025 0.000 1.063 23 L N 1.431 122.690 121.223 0.060 0.000 2.289 23 L HA 0.274 4.612 4.340 -0.003 0.000 0.285 23 L C 0.426 177.359 176.870 0.105 0.000 1.049 23 L CA -0.028 54.865 54.840 0.089 0.000 0.804 23 L CB 0.789 42.920 42.059 0.119 0.000 1.195 23 L HN 0.511 nan 8.230 nan 0.000 0.428 24 S N 5.958 121.721 115.700 0.106 0.000 2.572 24 S HA 0.465 4.934 4.470 -0.003 0.000 0.279 24 S C -2.278 172.415 174.600 0.154 0.000 1.341 24 S CA -1.040 57.221 58.200 0.102 0.000 1.043 24 S CB 0.069 63.321 63.200 0.086 0.000 0.887 24 S HN 0.614 nan 8.310 nan 0.000 0.516 25 P HA 0.137 nan 4.420 nan 0.000 0.268 25 P C 0.145 177.480 177.300 0.059 0.000 1.208 25 P CA -0.020 63.077 63.100 -0.005 0.000 0.777 25 P CB 0.422 32.103 31.700 -0.032 0.000 0.875 26 H N 0.743 119.853 119.070 0.066 0.000 2.984 26 H HA 0.188 4.743 4.556 -0.003 0.000 0.137 26 H C 1.894 177.271 175.328 0.081 0.000 1.110 26 H CA -0.212 55.877 56.048 0.069 0.000 1.070 26 H CB -0.255 29.524 29.762 0.028 0.000 1.019 26 H HN 0.225 nan 8.280 nan 0.000 0.291 27 I N 2.650 123.188 120.570 -0.054 0.000 2.264 27 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 27 I C 2.156 178.307 176.117 0.057 0.000 1.111 27 I CA 1.989 63.331 61.300 0.069 0.000 1.382 27 I CB -0.074 38.016 38.000 0.150 0.000 1.060 27 I HN 0.424 nan 8.210 nan 0.000 0.418 28 S N 0.458 116.129 115.700 -0.048 0.000 2.561 28 S HA -0.053 4.416 4.470 -0.003 0.000 0.225 28 S C 1.404 176.031 174.600 0.045 0.000 0.977 28 S CA 0.704 58.916 58.200 0.019 0.000 0.926 28 S CB -0.345 62.837 63.200 -0.030 0.000 0.769 28 S HN 0.633 nan 8.310 nan 0.000 0.533 29 I N -4.270 116.325 120.570 0.042 0.000 4.526 29 I HA 0.506 4.674 4.170 -0.003 0.000 0.330 29 I C 0.017 176.144 176.117 0.017 0.000 1.323 29 I CA -1.204 60.117 61.300 0.035 0.000 1.218 29 I CB -0.411 37.599 38.000 0.017 0.000 1.233 29 I HN 0.053 nan 8.210 nan 0.000 0.430 30 Y N 3.399 123.666 120.300 -0.055 0.000 2.425 30 Y HA 0.330 4.878 4.550 -0.003 0.000 0.331 30 Y C 0.954 176.760 175.900 -0.156 0.000 1.157 30 Y CA -0.273 57.757 58.100 -0.118 0.000 1.372 30 Y CB 0.603 38.948 38.460 -0.192 0.000 1.253 30 Y HN 0.103 nan 8.280 nan 0.000 0.536 31 K N 4.859 124.965 120.400 -0.491 0.000 2.350 31 K HA 0.067 4.386 4.320 -0.003 0.000 0.279 31 K C -1.089 175.457 176.600 -0.090 0.000 1.027 31 K CA -0.205 55.964 56.287 -0.198 0.000 0.969 31 K CB 0.447 32.807 32.500 -0.233 0.000 0.954 31 K HN 0.622 nan 8.250 nan 0.000 0.474 32 W N 2.036 123.383 121.300 0.078 0.000 2.183 32 W HA 0.217 4.876 4.660 -0.002 0.000 0.348 32 W C 0.267 176.843 176.519 0.094 0.000 1.257 32 W CA 0.061 57.475 57.345 0.114 0.000 1.324 32 W CB 1.226 30.739 29.460 0.088 0.000 1.144 32 W HN 0.673 nan 8.180 nan 0.000 0.622 33 S N 0.662 116.580 115.700 0.364 0.000 2.618 33 S HA 0.330 4.798 4.470 -0.003 0.000 0.277 33 S C -0.187 174.576 174.600 0.272 0.000 1.138 33 S CA -0.821 57.526 58.200 0.245 0.000 0.844 33 S CB 1.443 64.740 63.200 0.163 0.000 1.127 33 S HN 0.447 nan 8.310 nan 0.000 0.474 34 L N 1.509 122.852 121.223 0.199 0.000 2.046 34 L HA 0.210 4.549 4.340 -0.003 0.000 0.208 34 L C -1.162 175.832 176.870 0.207 0.000 1.077 34 L CA 1.769 56.722 54.840 0.189 0.000 0.747 34 L CB -1.585 40.559 42.059 0.142 0.000 0.896 34 L HN 0.592 nan 8.230 nan 0.000 0.432 35 P HA -0.168 nan 4.420 nan 0.000 0.217 35 P C 2.019 179.441 177.300 0.203 0.000 1.150 35 P CA 1.535 64.745 63.100 0.183 0.000 0.832 35 P CB -0.106 31.675 31.700 0.135 0.000 0.787 36 M N -0.933 118.793 119.600 0.209 0.000 2.132 36 M HA -0.119 4.359 4.480 -0.003 0.000 0.263 36 M C 1.882 178.415 176.300 0.389 0.000 1.065 36 M CA 1.932 57.364 55.300 0.221 0.000 1.122 36 M CB -0.360 32.308 32.600 0.113 0.000 1.365 36 M HN -0.124 nan 8.290 nan 0.000 0.411 37 A N 0.313 123.411 122.820 0.464 0.000 1.930 37 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 37 A C 2.024 179.779 177.584 0.285 0.000 1.175 37 A CA 1.582 53.854 52.037 0.392 0.000 0.627 37 A CB -0.634 18.508 19.000 0.237 0.000 0.815 37 A HN 0.597 nan 8.150 nan 0.000 0.443 38 M N -0.857 118.919 119.600 0.293 0.000 2.213 38 M HA -0.113 4.365 4.480 -0.003 0.000 0.263 38 M C 2.479 179.020 176.300 0.401 0.000 1.062 38 M CA 1.500 57.015 55.300 0.359 0.000 1.105 38 M CB -0.259 32.553 32.600 0.354 0.000 1.385 38 M HN 0.524 nan 8.290 nan 0.000 0.417 39 S N 1.347 117.251 115.700 0.340 0.000 2.355 39 S HA -0.120 4.348 4.470 -0.003 0.000 0.222 39 S C 1.802 176.598 174.600 0.327 0.000 1.031 39 S CA 1.440 59.843 58.200 0.339 0.000 0.993 39 S CB -0.377 62.973 63.200 0.250 0.000 0.859 39 S HN 0.572 nan 8.310 nan 0.000 0.453 40 I N -0.562 120.185 120.570 0.294 0.000 2.315 40 I HA -0.067 4.101 4.170 -0.003 0.000 0.248 40 I C 2.141 178.383 176.117 0.208 0.000 1.117 40 I CA 1.659 63.108 61.300 0.247 0.000 1.404 40 I CB -1.410 36.749 38.000 0.265 0.000 1.071 40 I HN 0.167 nan 8.210 nan 0.000 0.419 41 T N 0.042 114.716 114.554 0.200 0.000 2.821 41 T HA -0.198 4.151 4.350 -0.003 0.000 0.267 41 T C 1.900 176.736 174.700 0.227 0.000 1.046 41 T CA 1.643 63.797 62.100 0.090 0.000 1.139 41 T CB -0.675 68.124 68.868 -0.115 0.000 0.871 41 T HN 0.515 nan 8.240 nan 0.000 0.454 42 H N 1.210 120.499 119.070 0.366 0.000 2.389 42 H HA 0.021 4.575 4.556 -0.003 0.000 0.299 42 H C 2.611 178.131 175.328 0.321 0.000 1.081 42 H CA 1.492 57.804 56.048 0.440 0.000 1.345 42 H CB 0.080 30.052 29.762 0.351 0.000 1.393 42 H HN 0.255 nan 8.280 nan 0.000 0.520 43 R N 0.045 120.706 120.500 0.270 0.000 2.073 43 R HA -0.057 4.282 4.340 -0.003 0.000 0.229 43 R C 2.638 178.987 176.300 0.082 0.000 1.120 43 R CA 1.282 57.478 56.100 0.160 0.000 0.967 43 R CB -0.502 29.894 30.300 0.161 0.000 0.862 43 R HN 0.303 nan 8.270 nan 0.000 0.436 44 G N -0.267 108.584 108.800 0.085 0.000 2.440 44 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.218 44 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.218 44 G C 1.496 176.395 174.900 -0.001 0.000 1.154 44 G CA 1.374 46.496 45.100 0.037 0.000 0.767 44 G HN 0.561 nan 8.290 nan 0.000 0.552 45 T N -1.056 113.504 114.554 0.010 0.000 2.821 45 T HA 0.077 4.425 4.350 -0.003 0.000 0.267 45 T C 2.464 177.045 174.700 -0.198 0.000 1.046 45 T CA 1.574 63.651 62.100 -0.038 0.000 1.139 45 T CB -0.670 68.244 68.868 0.077 0.000 0.871 45 T HN 0.245 nan 8.240 nan 0.000 0.454 46 G N 1.174 109.818 108.800 -0.259 0.000 2.440 46 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.218 46 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.218 46 G C 1.649 176.414 174.900 -0.227 0.000 1.154 46 G CA 0.993 45.818 45.100 -0.459 0.000 0.767 46 G HN 0.485 nan 8.290 nan 0.000 0.552 47 V N 1.416 121.265 119.914 -0.108 0.000 2.358 47 V HA -0.077 4.042 4.120 -0.003 0.000 0.246 47 V C 3.294 179.346 176.094 -0.070 0.000 1.047 47 V CA 1.894 64.155 62.300 -0.065 0.000 1.035 47 V CB -0.737 31.072 31.823 -0.023 0.000 0.658 47 V HN 0.478 nan 8.190 nan 0.000 0.452 48 A N -0.168 122.608 122.820 -0.073 0.000 1.902 48 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 48 A C 2.214 179.749 177.584 -0.081 0.000 1.181 48 A CA 1.675 53.677 52.037 -0.059 0.000 0.623 48 A CB -0.524 18.450 19.000 -0.043 0.000 0.818 48 A HN 0.493 nan 8.150 nan 0.000 0.443 49 L N -0.734 120.407 121.223 -0.137 0.000 2.083 49 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 49 L C 2.847 179.644 176.870 -0.121 0.000 1.083 49 L CA 1.409 56.157 54.840 -0.154 0.000 0.752 49 L CB -0.375 41.531 42.059 -0.256 0.000 0.899 49 L HN 0.334 nan 8.230 nan 0.000 0.433 50 S N -0.137 115.493 115.700 -0.116 0.000 2.368 50 S HA -0.057 4.411 4.470 -0.003 0.000 0.224 50 S C 1.914 176.487 174.600 -0.045 0.000 1.029 50 S CA 0.998 59.151 58.200 -0.077 0.000 0.988 50 S CB -0.145 63.013 63.200 -0.070 0.000 0.838 50 S HN 0.284 nan 8.310 nan 0.000 0.462 51 L N 0.757 121.957 121.223 -0.039 0.000 2.201 51 L HA 0.004 4.342 4.340 -0.003 0.000 0.212 51 L C 2.614 179.479 176.870 -0.008 0.000 1.105 51 L CA 0.946 55.775 54.840 -0.019 0.000 0.775 51 L CB -0.906 41.143 42.059 -0.016 0.000 0.913 51 L HN 0.372 nan 8.230 nan 0.000 0.440 52 G N -0.138 108.650 108.800 -0.020 0.000 2.414 52 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.215 52 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.215 52 G C 1.590 176.502 174.900 0.021 0.000 1.188 52 G CA 0.770 45.866 45.100 -0.007 0.000 0.783 52 G HN 0.147 nan 8.290 nan 0.000 0.537 53 V N 1.040 120.949 119.914 -0.007 0.000 2.407 53 V HA -0.176 3.942 4.120 -0.003 0.000 0.248 53 V C 3.127 179.270 176.094 0.081 0.000 1.055 53 V CA 2.203 64.517 62.300 0.024 0.000 1.049 53 V CB -0.416 31.394 31.823 -0.022 0.000 0.662 53 V HN 0.344 nan 8.190 nan 0.000 0.455 54 S N -0.269 115.453 115.700 0.038 0.000 2.368 54 S HA -0.072 4.396 4.470 -0.003 0.000 0.224 54 S C 1.907 176.528 174.600 0.035 0.000 1.029 54 S CA 1.321 59.539 58.200 0.029 0.000 0.988 54 S CB -0.298 62.906 63.200 0.007 0.000 0.838 54 S HN 0.451 nan 8.310 nan 0.000 0.462 55 L N -0.042 121.207 121.223 0.043 0.000 2.083 55 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 55 L C 2.229 179.129 176.870 0.050 0.000 1.083 55 L CA 1.418 56.280 54.840 0.036 0.000 0.752 55 L CB -0.420 41.663 42.059 0.039 0.000 0.899 55 L HN 0.329 nan 8.230 nan 0.000 0.433 56 F N -0.283 119.637 119.950 -0.050 0.000 2.146 56 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 56 F C 2.779 178.541 175.800 -0.063 0.000 1.096 56 F CA 1.627 59.590 58.000 -0.062 0.000 1.275 56 F CB -0.274 38.680 39.000 -0.077 0.000 1.008 56 F HN -0.078 nan 8.300 nan 0.000 0.480 57 S N -0.519 115.176 115.700 -0.009 0.000 2.368 57 S HA -0.185 4.283 4.470 -0.003 0.000 0.225 57 S C 2.189 176.691 174.600 -0.162 0.000 1.030 57 S CA 1.357 59.498 58.200 -0.098 0.000 0.999 57 S CB -0.818 62.395 63.200 0.022 0.000 0.844 57 S HN 0.332 nan 8.310 nan 0.000 0.459 58 V N 1.296 121.146 119.914 -0.107 0.000 2.667 58 V HA 0.086 4.205 4.120 -0.003 0.000 0.252 58 V C 2.378 178.393 176.094 -0.131 0.000 1.065 58 V CA 1.682 63.926 62.300 -0.093 0.000 1.083 58 V CB -0.703 31.089 31.823 -0.052 0.000 0.692 58 V HN 0.548 nan 8.190 nan 0.000 0.468 59 A N -0.178 122.529 122.820 -0.188 0.000 1.929 59 A HA 0.084 4.402 4.320 -0.003 0.000 0.216 59 A C 2.383 179.814 177.584 -0.254 0.000 1.176 59 A CA 1.660 53.573 52.037 -0.207 0.000 0.628 59 A CB -0.790 18.076 19.000 -0.224 0.000 0.816 59 A HN 0.753 nan 8.150 nan 0.000 0.444 60 A N -0.409 122.176 122.820 -0.391 0.000 1.969 60 A HA 0.049 4.368 4.320 -0.003 0.000 0.218 60 A C 2.015 179.498 177.584 -0.168 0.000 1.169 60 A CA 1.364 53.198 52.037 -0.338 0.000 0.635 60 A CB -0.444 18.262 19.000 -0.491 0.000 0.810 60 A HN 0.459 nan 8.150 nan 0.000 0.445 61 L N -1.272 119.865 121.223 -0.143 0.000 2.446 61 L HA 0.122 4.460 4.340 -0.003 0.000 0.219 61 L C 1.929 178.765 176.870 -0.057 0.000 1.116 61 L CA 0.320 55.111 54.840 -0.082 0.000 0.844 61 L CB -0.022 41.995 42.059 -0.070 0.000 0.970 61 L HN 0.325 nan 8.230 nan 0.000 0.457 62 L N -1.347 119.838 121.223 -0.065 0.000 2.609 62 L HA 0.188 4.527 4.340 -0.003 0.000 0.230 62 L C 0.785 177.645 176.870 -0.018 0.000 1.064 62 L CA -0.160 54.657 54.840 -0.038 0.000 0.873 62 L CB 0.344 42.379 42.059 -0.040 0.000 1.139 62 L HN 0.058 nan 8.230 nan 0.000 0.490 63 L N 1.282 122.491 121.223 -0.024 0.000 2.461 63 L HA 0.036 4.375 4.340 -0.003 0.000 0.272 63 L C -1.004 175.921 176.870 0.090 0.000 1.197 63 L CA -1.063 53.799 54.840 0.037 0.000 0.836 63 L CB 0.340 42.398 42.059 -0.000 0.000 1.105 63 L HN -0.109 nan 8.230 nan 0.000 0.477 64 P HA -0.074 nan 4.420 nan 0.000 0.214 64 P C -0.045 177.289 177.300 0.057 0.000 1.162 64 P CA 1.039 64.179 63.100 0.067 0.000 0.879 64 P CB 0.222 31.947 31.700 0.041 0.000 0.786 65 E N -0.060 120.202 120.200 0.103 0.000 2.322 65 E HA 0.187 4.535 4.350 -0.003 0.000 0.257 65 E C 0.447 177.190 176.600 0.238 0.000 1.155 65 E CA -0.240 56.145 56.400 -0.025 0.000 0.936 65 E CB 0.281 29.657 29.700 -0.540 0.000 1.130 65 E HN 0.220 nan 8.360 nan 0.000 0.465 66 Q N 0.035 119.930 119.800 0.157 0.000 2.185 66 Q HA 0.155 4.493 4.340 -0.003 0.000 0.225 66 Q C 0.962 177.216 176.000 0.423 0.000 0.983 66 Q CA -0.528 55.429 55.803 0.256 0.000 0.950 66 Q CB 0.446 29.280 28.738 0.160 0.000 1.176 66 Q HN 0.433 nan 8.270 nan 0.000 0.510 67 F N 2.447 122.546 119.950 0.248 0.000 2.065 67 F HA -0.125 4.400 4.527 -0.003 0.000 0.298 67 F C -0.810 175.136 175.800 0.242 0.000 1.112 67 F CA 1.595 59.765 58.000 0.284 0.000 1.212 67 F CB -1.306 37.814 39.000 0.201 0.000 0.975 67 F HN 0.516 nan 8.300 nan 0.000 0.476 68 P HA -0.228 nan 4.420 nan 0.000 0.216 68 P C 1.272 178.525 177.300 -0.077 0.000 1.150 68 P CA 2.085 65.177 63.100 -0.014 0.000 0.843 68 P CB -0.248 31.492 31.700 0.067 0.000 0.787 69 H N -1.259 117.741 119.070 -0.117 0.000 2.290 69 H HA -0.193 4.361 4.556 -0.003 0.000 0.298 69 H C 1.634 176.785 175.328 -0.294 0.000 1.087 69 H CA 1.875 57.780 56.048 -0.238 0.000 1.291 69 H CB -1.036 28.498 29.762 -0.379 0.000 1.369 69 H HN 0.145 nan 8.280 nan 0.000 0.492 70 Y N -0.819 119.327 120.300 -0.257 0.000 2.293 70 Y HA -0.115 4.433 4.550 -0.003 0.000 0.291 70 Y C 2.765 178.461 175.900 -0.340 0.000 1.137 70 Y CA 0.886 58.807 58.100 -0.298 0.000 1.202 70 Y CB -0.298 38.088 38.460 -0.123 0.000 0.990 70 Y HN 0.096 nan 8.280 nan 0.000 0.537 71 V N -0.134 119.607 119.914 -0.288 0.000 2.295 71 V HA -0.330 3.788 4.120 -0.003 0.000 0.246 71 V C 2.529 178.510 176.094 -0.190 0.000 1.049 71 V CA 1.746 63.876 62.300 -0.284 0.000 1.024 71 V CB -1.277 30.340 31.823 -0.344 0.000 0.648 71 V HN 0.469 nan 8.190 nan 0.000 0.447 72 A N -0.079 122.616 122.820 -0.209 0.000 1.877 72 A HA -0.176 4.142 4.320 -0.003 0.000 0.216 72 A C 2.395 179.869 177.584 -0.184 0.000 1.186 72 A CA 2.157 54.091 52.037 -0.172 0.000 0.620 72 A CB -0.801 18.098 19.000 -0.169 0.000 0.822 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 V N -0.219 119.523 119.914 -0.285 0.000 2.324 73 V HA -0.278 3.841 4.120 -0.003 0.000 0.250 73 V C 2.570 178.594 176.094 -0.116 0.000 1.060 73 V CA 2.157 64.320 62.300 -0.228 0.000 1.042 73 V CB -0.951 30.693 31.823 -0.299 0.000 0.650 73 V HN 0.389 nan 8.190 nan 0.000 0.450 74 V N -0.412 119.443 119.914 -0.097 0.000 2.295 74 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 74 V C 2.414 178.482 176.094 -0.043 0.000 1.049 74 V CA 2.094 64.364 62.300 -0.050 0.000 1.024 74 V CB -0.737 31.062 31.823 -0.039 0.000 0.648 74 V HN 0.519 nan 8.190 nan 0.000 0.447 75 K N 0.935 121.302 120.400 -0.055 0.000 2.103 75 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 75 K C 2.366 178.946 176.600 -0.033 0.000 1.048 75 K CA 1.732 57.996 56.287 -0.038 0.000 0.930 75 K CB -0.372 32.102 32.500 -0.042 0.000 0.716 75 K HN 0.645 nan 8.250 nan 0.000 0.444 76 S N 1.156 116.828 115.700 -0.047 0.000 2.419 76 S HA -0.077 4.392 4.470 -0.003 0.000 0.233 76 S C 1.833 176.418 174.600 -0.025 0.000 1.016 76 S CA 0.767 58.944 58.200 -0.037 0.000 0.974 76 S CB -0.430 62.740 63.200 -0.049 0.000 0.786 76 S HN 0.224 nan 8.310 nan 0.000 0.492 77 L N 1.255 122.464 121.223 -0.023 0.000 2.551 77 L HA 0.101 4.439 4.340 -0.003 0.000 0.228 77 L C 0.625 177.491 176.870 -0.006 0.000 1.153 77 L CA 0.219 55.051 54.840 -0.012 0.000 0.851 77 L CB -1.023 41.031 42.059 -0.008 0.000 0.959 77 L HN 0.251 nan 8.230 nan 0.000 0.451 78 S N 0.961 116.657 115.700 -0.006 0.000 3.524 78 S HA -0.151 4.318 4.470 -0.003 0.000 0.377 78 S C 0.316 174.919 174.600 0.004 0.000 0.949 78 S CA 0.200 58.399 58.200 -0.001 0.000 1.264 78 S CB -1.777 61.422 63.200 -0.002 0.000 0.918 78 S HN 0.275 nan 8.310 nan 0.000 0.517 79 L N 0.923 122.150 121.223 0.008 0.000 2.452 79 L HA 0.332 4.670 4.340 -0.003 0.000 0.267 79 L C 1.167 178.048 176.870 0.018 0.000 1.188 79 L CA -0.289 54.560 54.840 0.014 0.000 0.821 79 L CB 0.563 42.632 42.059 0.018 0.000 1.102 79 L HN 0.408 nan 8.230 nan 0.000 0.470 80 S N 1.733 117.445 115.700 0.020 0.000 2.552 80 S HA 0.065 4.533 4.470 -0.003 0.000 0.289 80 S C -1.504 173.117 174.600 0.035 0.000 1.304 80 S CA -0.999 57.213 58.200 0.021 0.000 1.063 80 S CB 0.761 63.972 63.200 0.018 0.000 0.848 80 S HN 0.381 nan 8.310 nan 0.000 0.499 81 P HA -0.050 nan 4.420 nan 0.000 0.218 81 P C 1.151 178.496 177.300 0.074 0.000 1.148 81 P CA 1.432 64.560 63.100 0.046 0.000 0.822 81 P CB 0.018 31.731 31.700 0.021 0.000 0.784 82 A N -0.455 122.395 122.820 0.050 0.000 1.872 82 A HA -0.128 4.190 4.320 -0.003 0.000 0.214 82 A C 2.074 179.733 177.584 0.124 0.000 1.187 82 A CA 1.316 53.391 52.037 0.064 0.000 0.614 82 A CB -1.612 17.397 19.000 0.015 0.000 0.826 82 A HN 0.186 nan 8.150 nan 0.000 0.442 83 L N 0.073 121.345 121.223 0.081 0.000 2.083 83 L HA -0.088 4.251 4.340 -0.003 0.000 0.209 83 L C 2.105 179.031 176.870 0.093 0.000 1.083 83 L CA 1.670 56.555 54.840 0.075 0.000 0.752 83 L CB -0.502 41.585 42.059 0.047 0.000 0.899 83 L HN 0.416 nan 8.230 nan 0.000 0.433 84 I N -1.349 119.281 120.570 0.100 0.000 2.226 84 I HA -0.330 3.838 4.170 -0.003 0.000 0.245 84 I C 2.425 178.625 176.117 0.138 0.000 1.100 84 I CA 1.777 63.137 61.300 0.100 0.000 1.374 84 I CB -0.410 37.646 38.000 0.092 0.000 1.057 84 I HN 0.403 nan 8.210 nan 0.000 0.413 85 Y N 1.401 121.730 120.300 0.048 0.000 2.200 85 Y HA -0.253 4.295 4.550 -0.003 0.000 0.290 85 Y C 2.754 178.713 175.900 0.099 0.000 1.137 85 Y CA 1.838 59.979 58.100 0.068 0.000 1.163 85 Y CB -0.238 38.250 38.460 0.047 0.000 0.988 85 Y HN 0.035 nan 8.280 nan 0.000 0.518 86 S N 0.520 116.317 115.700 0.162 0.000 2.359 86 S HA -0.241 4.228 4.470 -0.003 0.000 0.224 86 S C 2.264 176.893 174.600 0.049 0.000 1.035 86 S CA 1.223 59.465 58.200 0.071 0.000 1.018 86 S CB -0.888 62.365 63.200 0.089 0.000 0.876 86 S HN 0.651 nan 8.310 nan 0.000 0.448 87 A N 1.572 124.422 122.820 0.050 0.000 1.933 87 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 87 A C 2.051 179.651 177.584 0.027 0.000 1.175 87 A CA 1.449 53.513 52.037 0.044 0.000 0.628 87 A CB -0.400 18.626 19.000 0.043 0.000 0.814 87 A HN 0.446 nan 8.150 nan 0.000 0.444 88 K N -1.702 118.695 120.400 -0.005 0.000 2.057 88 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 88 K C 1.760 178.331 176.600 -0.049 0.000 1.050 88 K CA 1.450 57.717 56.287 -0.033 0.000 0.935 88 K CB -0.308 32.158 32.500 -0.056 0.000 0.715 88 K HN 0.497 nan 8.250 nan 0.000 0.439 89 F N 1.655 121.465 119.950 -0.233 0.000 2.075 89 F HA -0.226 4.301 4.527 -0.001 0.000 0.297 89 F C 2.231 178.021 175.800 -0.018 0.000 1.113 89 F CA 1.599 59.497 58.000 -0.170 0.000 1.218 89 F CB -0.344 38.500 39.000 -0.261 0.000 0.984 89 F HN -0.018 nan 8.300 nan 0.000 0.472 90 A N 0.265 123.177 122.820 0.154 0.000 1.978 90 A HA -0.144 4.174 4.320 -0.003 0.000 0.220 90 A C 2.305 179.914 177.584 0.041 0.000 1.170 90 A CA 1.705 53.804 52.037 0.103 0.000 0.636 90 A CB -1.055 18.000 19.000 0.091 0.000 0.810 90 A HN 0.518 nan 8.150 nan 0.000 0.448 91 L N -1.323 119.903 121.223 0.005 0.000 2.072 91 L HA -0.072 4.266 4.340 -0.003 0.000 0.205 91 L C 2.488 179.331 176.870 -0.043 0.000 1.079 91 L CA 1.152 55.984 54.840 -0.014 0.000 0.752 91 L CB -0.377 41.673 42.059 -0.016 0.000 0.906 91 L HN 0.324 nan 8.230 nan 0.000 0.436 92 V N -0.843 119.020 119.914 -0.084 0.000 2.871 92 V HA -0.232 3.886 4.120 -0.003 0.000 0.256 92 V C 2.186 178.201 176.094 -0.131 0.000 1.082 92 V CA 0.915 63.148 62.300 -0.111 0.000 1.105 92 V CB -0.161 31.588 31.823 -0.123 0.000 0.713 92 V HN 0.277 nan 8.190 nan 0.000 0.473 93 F N 2.920 122.681 119.950 -0.315 0.000 2.043 93 F HA -0.092 4.434 4.527 -0.002 0.000 0.297 93 F C 0.093 175.861 175.800 -0.052 0.000 1.121 93 F CA 2.718 60.553 58.000 -0.275 0.000 1.199 93 F CB -1.546 37.260 39.000 -0.324 0.000 0.968 93 F HN 0.258 nan 8.300 nan 0.000 0.478 94 P HA -0.201 nan 4.420 nan 0.000 0.216 94 P C 2.019 179.295 177.300 -0.040 0.000 1.150 94 P CA 1.474 64.558 63.100 -0.026 0.000 0.837 94 P CB -0.294 31.418 31.700 0.019 0.000 0.786 95 L N -0.334 120.843 121.223 -0.077 0.000 2.156 95 L HA 0.019 4.358 4.340 -0.003 0.000 0.208 95 L C 2.595 179.412 176.870 -0.088 0.000 1.095 95 L CA 1.787 56.579 54.840 -0.081 0.000 0.770 95 L CB -1.444 40.552 42.059 -0.104 0.000 0.914 95 L HN -0.113 nan 8.230 nan 0.000 0.439 96 S N -1.802 113.826 115.700 -0.119 0.000 2.371 96 S HA -0.215 4.253 4.470 -0.003 0.000 0.224 96 S C 2.020 176.615 174.600 -0.008 0.000 1.029 96 S CA 1.093 59.239 58.200 -0.090 0.000 0.978 96 S CB -0.561 62.607 63.200 -0.054 0.000 0.833 96 S HN 0.636 nan 8.310 nan 0.000 0.466 97 Y N 1.510 121.684 120.300 -0.210 0.000 2.070 97 Y HA -0.210 4.338 4.550 -0.003 0.000 0.280 97 Y C 2.350 178.278 175.900 0.046 0.000 1.148 97 Y CA 2.590 60.609 58.100 -0.135 0.000 1.125 97 Y CB -1.036 37.240 38.460 -0.306 0.000 0.975 97 Y HN 0.521 nan 8.280 nan 0.000 0.492 98 H N -0.732 118.346 119.070 0.013 0.000 2.387 98 H HA -0.137 4.417 4.556 -0.003 0.000 0.299 98 H C 2.042 177.333 175.328 -0.061 0.000 1.099 98 H CA 2.389 58.413 56.048 -0.040 0.000 1.315 98 H CB -0.264 29.428 29.762 -0.116 0.000 1.380 98 H HN 0.391 nan 8.280 nan 0.000 0.513 99 T N -0.793 113.716 114.554 -0.076 0.000 2.701 99 T HA -0.171 4.177 4.350 -0.003 0.000 0.263 99 T C 1.602 176.114 174.700 -0.312 0.000 1.040 99 T CA 1.567 63.520 62.100 -0.245 0.000 1.147 99 T CB -0.479 68.135 68.868 -0.423 0.000 0.865 99 T HN 0.493 nan 8.240 nan 0.000 0.426 100 W N 1.778 122.961 121.300 -0.195 0.000 2.381 100 W HA 0.036 4.695 4.660 -0.002 0.000 0.301 100 W C 2.561 178.906 176.519 -0.290 0.000 1.205 100 W CA 0.404 57.612 57.345 -0.229 0.000 1.285 100 W CB -0.404 28.910 29.460 -0.242 0.000 1.133 100 W HN 0.277 nan 8.180 nan 0.000 0.521 101 N N 0.177 118.782 118.700 -0.159 0.000 2.244 101 N HA -0.123 4.615 4.740 -0.003 0.000 0.183 101 N C 1.992 177.386 175.510 -0.193 0.000 1.016 101 N CA 1.222 54.122 53.050 -0.249 0.000 0.866 101 N CB -0.454 37.847 38.487 -0.309 0.000 0.980 101 N HN 0.185 nan 8.380 nan 0.000 0.430 102 G N 1.369 110.102 108.800 -0.112 0.000 2.418 102 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 102 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 102 G C 1.556 176.394 174.900 -0.102 0.000 1.158 102 G CA 0.376 45.419 45.100 -0.094 0.000 0.771 102 G HN 0.268 nan 8.290 nan 0.000 0.545 103 I N 0.046 120.541 120.570 -0.124 0.000 2.286 103 I HA -0.127 4.042 4.170 -0.003 0.000 0.248 103 I C 2.819 178.822 176.117 -0.189 0.000 1.115 103 I CA 1.002 62.232 61.300 -0.117 0.000 1.392 103 I CB -0.191 37.764 38.000 -0.075 0.000 1.065 103 I HN 0.133 nan 8.210 nan 0.000 0.418 104 R N 0.165 120.491 120.500 -0.291 0.000 2.073 104 R HA -0.205 4.133 4.340 -0.003 0.000 0.234 104 R C 2.492 178.347 176.300 -0.742 0.000 1.134 104 R CA 1.548 57.292 56.100 -0.593 0.000 0.952 104 R CB -0.293 29.589 30.300 -0.697 0.000 0.850 104 R HN 0.415 nan 8.270 nan 0.000 0.433 105 H N 0.381 119.177 119.070 -0.456 0.000 2.353 105 H HA -0.122 4.433 4.556 -0.003 0.000 0.300 105 H C 2.178 177.483 175.328 -0.040 0.000 1.090 105 H CA 1.844 57.808 56.048 -0.140 0.000 1.327 105 H CB -0.035 29.658 29.762 -0.115 0.000 1.383 105 H HN 0.251 nan 8.280 nan 0.000 0.508 106 L N 0.015 121.255 121.223 0.029 0.000 2.141 106 L HA -0.128 4.210 4.340 -0.003 0.000 0.209 106 L C 2.631 179.508 176.870 0.013 0.000 1.094 106 L CA 0.373 55.233 54.840 0.033 0.000 0.763 106 L CB -0.200 41.856 42.059 -0.004 0.000 0.908 106 L HN 0.045 nan 8.230 nan 0.000 0.437 107 V N -1.480 118.379 119.914 -0.091 0.000 2.427 107 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 107 V C 2.205 178.309 176.094 0.016 0.000 1.051 107 V CA 1.393 63.637 62.300 -0.093 0.000 1.048 107 V CB -0.481 31.209 31.823 -0.222 0.000 0.666 107 V HN 0.524 nan 8.190 nan 0.000 0.456 108 W N 0.550 121.801 121.300 -0.083 0.000 2.388 108 W HA -0.074 4.584 4.660 -0.003 0.000 0.294 108 W C 2.194 178.838 176.519 0.208 0.000 1.212 108 W CA 1.127 58.431 57.345 -0.068 0.000 1.271 108 W CB -0.893 28.414 29.460 -0.254 0.000 1.126 108 W HN 0.365 nan 8.180 nan 0.000 0.535 109 D N -0.520 120.093 120.400 0.355 0.000 2.310 109 D HA -0.109 4.529 4.640 -0.003 0.000 0.212 109 D C 1.921 178.336 176.300 0.193 0.000 0.965 109 D CA 1.078 55.231 54.000 0.256 0.000 0.879 109 D CB -0.346 40.562 40.800 0.179 0.000 0.921 109 D HN 0.223 nan 8.370 nan 0.000 0.510 110 M N -0.948 118.760 119.600 0.181 0.000 2.561 110 M HA 0.181 4.659 4.480 -0.003 0.000 0.238 110 M C 1.033 177.434 176.300 0.169 0.000 1.131 110 M CA 0.324 55.701 55.300 0.129 0.000 1.046 110 M CB 0.636 33.287 32.600 0.085 0.000 1.532 110 M HN 0.001 nan 8.290 nan 0.000 0.497 111 G N 2.071 111.047 108.800 0.293 0.000 2.147 111 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.244 111 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.244 111 G C -0.254 174.904 174.900 0.430 0.000 1.005 111 G CA 0.076 45.389 45.100 0.355 0.000 0.713 111 G HN 0.457 nan 8.290 nan 0.000 0.515 112 K N -0.790 119.840 120.400 0.383 0.000 2.208 112 K HA 0.631 4.949 4.320 -0.003 0.000 0.247 112 K C 1.040 177.756 176.600 0.194 0.000 0.953 112 K CA -0.359 56.081 56.287 0.255 0.000 0.837 112 K CB 1.836 34.401 32.500 0.107 0.000 1.131 112 K HN 1.251 nan 8.250 nan 0.000 0.431 113 G N 1.346 110.234 108.800 0.148 0.000 2.182 113 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.248 113 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.248 113 G C 0.045 175.002 174.900 0.095 0.000 1.042 113 G CA -0.193 44.948 45.100 0.070 0.000 0.775 113 G HN 0.572 nan 8.290 nan 0.000 0.501 114 F N 0.423 120.490 119.950 0.195 0.000 2.743 114 F HA 0.274 4.799 4.527 -0.002 0.000 0.297 114 F C 1.853 177.683 175.800 0.050 0.000 1.131 114 F CA 0.445 58.500 58.000 0.092 0.000 1.426 114 F CB 0.308 39.310 39.000 0.004 0.000 1.116 114 F HN 0.059 nan 8.300 nan 0.000 0.583 115 K N 1.037 121.548 120.400 0.186 0.000 2.382 115 K HA -0.006 4.312 4.320 -0.003 0.000 0.275 115 K C 0.947 177.602 176.600 0.092 0.000 1.009 115 K CA -0.380 55.978 56.287 0.118 0.000 0.970 115 K CB 0.852 33.404 32.500 0.086 0.000 0.934 115 K HN -0.010 nan 8.250 nan 0.000 0.479 116 L N 3.039 124.305 121.223 0.072 0.000 2.081 116 L HA -0.274 4.065 4.340 -0.003 0.000 0.212 116 L C 2.332 179.236 176.870 0.057 0.000 1.080 116 L CA 2.014 56.889 54.840 0.059 0.000 0.754 116 L CB -0.929 41.159 42.059 0.048 0.000 0.893 116 L HN 0.842 nan 8.230 nan 0.000 0.433 117 S N -1.794 113.936 115.700 0.050 0.000 2.383 117 S HA -0.229 4.239 4.470 -0.003 0.000 0.227 117 S C 1.769 176.392 174.600 0.039 0.000 1.026 117 S CA 1.047 59.271 58.200 0.040 0.000 0.981 117 S CB -0.526 62.693 63.200 0.032 0.000 0.818 117 S HN 0.626 nan 8.310 nan 0.000 0.472 118 Q N 0.703 120.531 119.800 0.047 0.000 2.123 118 Q HA 0.067 4.405 4.340 -0.003 0.000 0.199 118 Q C 2.344 178.373 176.000 0.047 0.000 0.966 118 Q CA 1.198 57.022 55.803 0.035 0.000 0.845 118 Q CB -0.476 28.287 28.738 0.041 0.000 0.907 118 Q HN 0.457 nan 8.270 nan 0.000 0.439 119 V N 1.656 121.628 119.914 0.097 0.000 2.343 119 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 119 V C 2.190 178.350 176.094 0.110 0.000 1.051 119 V CA 1.797 64.196 62.300 0.165 0.000 1.036 119 V CB -0.434 31.477 31.823 0.147 0.000 0.654 119 V HN 0.343 nan 8.190 nan 0.000 0.451 120 E N -0.244 120.001 120.200 0.075 0.000 2.072 120 E HA -0.238 4.110 4.350 -0.003 0.000 0.191 120 E C 2.269 178.888 176.600 0.033 0.000 0.985 120 E CA 1.252 57.689 56.400 0.061 0.000 0.801 120 E CB -0.198 29.534 29.700 0.054 0.000 0.750 120 E HN 0.672 nan 8.360 nan 0.000 0.452 121 Q N 0.615 120.424 119.800 0.015 0.000 2.050 121 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 121 Q C 2.372 178.346 176.000 -0.042 0.000 0.980 121 Q CA 2.101 57.898 55.803 -0.011 0.000 0.840 121 Q CB -0.148 28.581 28.738 -0.014 0.000 0.898 121 Q HN 0.247 nan 8.270 nan 0.000 0.424 122 S N -0.389 115.271 115.700 -0.067 0.000 2.382 122 S HA -0.122 4.347 4.470 -0.003 0.000 0.228 122 S C 2.022 176.542 174.600 -0.133 0.000 1.027 122 S CA 1.107 59.223 58.200 -0.139 0.000 0.991 122 S CB -0.733 62.324 63.200 -0.240 0.000 0.823 122 S HN 0.461 nan 8.310 nan 0.000 0.469 123 G N 1.071 109.832 108.800 -0.065 0.000 2.408 123 G HA2 -0.073 3.886 3.960 -0.003 0.000 0.217 123 G HA3 -0.073 3.886 3.960 -0.003 0.000 0.217 123 G C 1.422 176.319 174.900 -0.004 0.000 1.150 123 G CA 0.874 45.962 45.100 -0.020 0.000 0.776 123 G HN 0.483 nan 8.290 nan 0.000 0.542 124 V N 0.377 120.288 119.914 -0.005 0.000 2.453 124 V HA -0.118 4.001 4.120 -0.003 0.000 0.247 124 V C 2.985 179.052 176.094 -0.045 0.000 1.048 124 V CA 1.160 63.459 62.300 -0.001 0.000 1.049 124 V CB 0.035 31.860 31.823 0.004 0.000 0.672 124 V HN 0.240 nan 8.190 nan 0.000 0.457 125 V N -0.419 119.445 119.914 -0.085 0.000 2.343 125 V HA -0.209 3.909 4.120 -0.003 0.000 0.247 125 V C 2.432 178.406 176.094 -0.200 0.000 1.051 125 V CA 1.795 64.011 62.300 -0.140 0.000 1.036 125 V CB -0.321 31.410 31.823 -0.153 0.000 0.654 125 V HN 0.405 nan 8.190 nan 0.000 0.451 126 V N -0.160 119.647 119.914 -0.178 0.000 2.392 126 V HA -0.255 3.864 4.120 -0.003 0.000 0.249 126 V C 2.241 178.241 176.094 -0.156 0.000 1.059 126 V CA 1.885 64.062 62.300 -0.206 0.000 1.051 126 V CB -0.448 31.264 31.823 -0.186 0.000 0.658 126 V HN 0.462 nan 8.190 nan 0.000 0.455 127 L N -1.036 120.164 121.223 -0.038 0.000 2.109 127 L HA -0.121 4.218 4.340 -0.003 0.000 0.207 127 L C 2.280 179.164 176.870 0.024 0.000 1.086 127 L CA 1.480 56.364 54.840 0.073 0.000 0.760 127 L CB -0.407 41.729 42.059 0.127 0.000 0.910 127 L HN 0.280 nan 8.230 nan 0.000 0.437 128 I N -0.313 120.223 120.570 -0.057 0.000 2.233 128 I HA -0.278 3.891 4.170 -0.003 0.000 0.243 128 I C 2.417 178.436 176.117 -0.163 0.000 1.093 128 I CA 1.145 62.403 61.300 -0.070 0.000 1.380 128 I CB -0.178 37.770 38.000 -0.086 0.000 1.067 128 I HN 0.180 nan 8.210 nan 0.000 0.413 129 L N 0.148 121.146 121.223 -0.375 0.000 2.079 129 L HA -0.219 4.120 4.340 -0.003 0.000 0.210 129 L C 2.608 179.164 176.870 -0.523 0.000 1.081 129 L CA 1.512 55.927 54.840 -0.708 0.000 0.752 129 L CB -0.919 40.231 42.059 -1.516 0.000 0.896 129 L HN 0.289 nan 8.230 nan 0.000 0.433 130 T N 0.114 114.485 114.554 -0.304 0.000 2.777 130 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 130 T C 1.957 176.721 174.700 0.106 0.000 1.040 130 T CA 1.169 63.256 62.100 -0.021 0.000 1.141 130 T CB -0.185 68.678 68.868 -0.007 0.000 0.868 130 T HN 0.198 nan 8.240 nan 0.000 0.444 131 L N 0.254 121.585 121.223 0.181 0.000 2.093 131 L HA 0.016 4.355 4.340 -0.003 0.000 0.208 131 L C 2.439 179.455 176.870 0.242 0.000 1.085 131 L CA 0.901 55.933 54.840 0.321 0.000 0.755 131 L CB -0.546 41.685 42.059 0.287 0.000 0.904 131 L HN 0.245 nan 8.230 nan 0.000 0.435 132 L N -0.547 120.744 121.223 0.113 0.000 1.988 132 L HA -0.188 4.151 4.340 -0.003 0.000 0.207 132 L C 2.934 179.882 176.870 0.130 0.000 1.071 132 L CA 1.688 56.587 54.840 0.097 0.000 0.744 132 L CB -0.801 41.264 42.059 0.011 0.000 0.893 132 L HN 0.375 nan 8.230 nan 0.000 0.433 133 S N -1.122 114.651 115.700 0.122 0.000 2.383 133 S HA -0.186 4.282 4.470 -0.003 0.000 0.229 133 S C 2.082 176.767 174.600 0.142 0.000 1.030 133 S CA 1.567 59.873 58.200 0.176 0.000 1.002 133 S CB -0.551 62.854 63.200 0.341 0.000 0.829 133 S HN 0.304 nan 8.310 nan 0.000 0.467 134 S N 2.112 117.885 115.700 0.121 0.000 2.383 134 S HA 0.162 4.630 4.470 -0.003 0.000 0.227 134 S C 2.292 176.989 174.600 0.161 0.000 1.026 134 S CA 0.970 59.168 58.200 -0.003 0.000 0.981 134 S CB -0.710 62.353 63.200 -0.227 0.000 0.818 134 S HN 0.792 nan 8.310 nan 0.000 0.472 135 A N 1.261 124.304 122.820 0.371 0.000 1.929 135 A HA 0.185 4.503 4.320 -0.003 0.000 0.216 135 A C 2.270 180.036 177.584 0.303 0.000 1.176 135 A CA 1.479 53.782 52.037 0.443 0.000 0.628 135 A CB -1.189 18.039 19.000 0.381 0.000 0.816 135 A HN 0.505 nan 8.150 nan 0.000 0.444 136 G N 0.101 109.027 108.800 0.210 0.000 2.402 136 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.216 136 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.216 136 G C 1.495 176.482 174.900 0.146 0.000 1.162 136 G CA 1.122 46.319 45.100 0.163 0.000 0.777 136 G HN 0.460 nan 8.290 nan 0.000 0.539 137 I N 1.317 121.957 120.570 0.117 0.000 2.353 137 I HA -0.063 4.106 4.170 -0.003 0.000 0.248 137 I C 3.204 179.365 176.117 0.073 0.000 1.119 137 I CA 0.764 62.110 61.300 0.076 0.000 1.417 137 I CB -0.100 37.921 38.000 0.035 0.000 1.078 137 I HN 0.219 nan 8.210 nan 0.000 0.421 138 A N 0.773 123.632 122.820 0.065 0.000 2.019 138 A HA -0.060 4.258 4.320 -0.003 0.000 0.219 138 A C 2.191 179.877 177.584 0.171 0.000 1.164 138 A CA 1.623 53.633 52.037 -0.045 0.000 0.644 138 A CB -0.580 18.187 19.000 -0.389 0.000 0.805 138 A HN 0.410 nan 8.150 nan 0.000 0.449 139 A N -0.755 122.272 122.820 0.344 0.000 2.359 139 A HA 0.551 4.869 4.320 -0.003 0.000 0.240 139 A C 0.432 178.127 177.584 0.185 0.000 1.306 139 A CA -0.069 52.180 52.037 0.353 0.000 0.898 139 A CB -0.950 18.227 19.000 0.294 0.000 0.956 139 A HN 0.794 nan 8.150 nan 0.000 0.497 140 I N -1.048 119.607 120.570 0.143 0.000 7.439 140 I HA -0.235 3.933 4.170 -0.003 0.000 0.126 140 I C 0.352 176.515 176.117 0.076 0.000 1.840 140 I CA 0.482 61.837 61.300 0.092 0.000 2.037 140 I CB -1.901 36.148 38.000 0.082 0.000 3.653 140 I HN 0.619 nan 8.210 nan 0.000 0.169 141 S N 0.000 115.736 115.700 0.060 0.000 2.498 141 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 141 S CA 0.000 58.230 58.200 0.050 0.000 1.107 141 S CB 0.000 63.225 63.200 0.042 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517