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 1yog_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 0.000 176.080 176.094 -0.023 0.000 1.182 1 V CA 0.000 62.328 62.300 0.046 0.000 1.235 1 V CB 0.000 31.866 31.823 0.071 0.000 1.184 2 L N 5.117 126.280 121.223 -0.101 0.000 2.418 2 L HA 0.766 5.108 4.340 0.005 0.000 0.265 2 L C 1.148 177.919 176.870 -0.164 0.000 1.143 2 L CA 1.124 55.762 54.840 -0.337 0.000 0.809 2 L CB 1.661 43.102 42.059 -1.031 0.000 1.124 2 L HN 1.079 nan 8.230 nan 0.000 0.456 3 S N 0.291 115.906 115.700 -0.142 0.000 2.669 3 S HA 0.219 4.692 4.470 0.005 0.000 0.270 3 S C 0.937 175.575 174.600 0.064 0.000 1.225 3 S CA -0.341 57.855 58.200 -0.007 0.000 0.991 3 S CB 1.062 64.250 63.200 -0.020 0.000 0.987 3 S HN 0.616 nan 8.310 nan 0.000 0.552 4 E N 1.550 121.832 120.200 0.136 0.000 2.085 4 E HA -0.056 4.297 4.350 0.005 0.000 0.194 4 E C 2.012 178.692 176.600 0.134 0.000 0.994 4 E CA 2.040 58.550 56.400 0.184 0.000 0.801 4 E CB -1.194 28.572 29.700 0.111 0.000 0.743 4 E HN 0.853 nan 8.360 nan 0.000 0.453 5 G N 0.096 108.931 108.800 0.058 0.000 2.422 5 G HA2 -0.286 3.676 3.960 0.005 0.000 0.218 5 G HA3 -0.286 3.676 3.960 0.005 0.000 0.218 5 G C 1.419 176.326 174.900 0.012 0.000 1.146 5 G CA 0.882 46.000 45.100 0.030 0.000 0.769 5 G HN 0.382 nan 8.290 nan 0.000 0.547 6 E N -0.579 119.592 120.200 -0.048 0.000 2.107 6 E HA -0.095 4.258 4.350 0.005 0.000 0.191 6 E C 2.170 178.701 176.600 -0.114 0.000 0.982 6 E CA 0.509 56.829 56.400 -0.133 0.000 0.809 6 E CB -0.177 29.369 29.700 -0.256 0.000 0.756 6 E HN 0.709 nan 8.360 nan 0.000 0.459 7 W N 1.521 122.826 121.300 0.008 0.000 2.363 7 W HA -0.170 4.496 4.660 0.011 0.000 0.296 7 W C 2.588 179.124 176.519 0.027 0.000 1.212 7 W CA 0.836 58.185 57.345 0.007 0.000 1.260 7 W CB 0.047 29.497 29.460 -0.017 0.000 1.131 7 W HN 0.141 nan 8.180 nan 0.000 0.530 8 Q N 0.535 120.485 119.800 0.250 0.000 2.124 8 Q HA -0.216 4.127 4.340 0.005 0.000 0.202 8 Q C 2.047 178.151 176.000 0.173 0.000 0.977 8 Q CA 1.645 57.554 55.803 0.177 0.000 0.850 8 Q CB -0.385 28.418 28.738 0.108 0.000 0.901 8 Q HN 0.349 nan 8.270 nan 0.000 0.429 9 L N -0.616 120.683 121.223 0.128 0.000 2.056 9 L HA -0.182 4.161 4.340 0.005 0.000 0.207 9 L C 2.350 179.345 176.870 0.209 0.000 1.078 9 L CA 0.770 55.691 54.840 0.135 0.000 0.749 9 L CB -0.374 41.721 42.059 0.059 0.000 0.901 9 L HN 0.136 nan 8.230 nan 0.000 0.433 10 V N 0.070 120.100 119.914 0.193 0.000 2.295 10 V HA -0.293 3.830 4.120 0.005 0.000 0.246 10 V C 2.305 178.572 176.094 0.289 0.000 1.049 10 V CA 1.752 64.197 62.300 0.242 0.000 1.024 10 V CB -0.382 31.573 31.823 0.220 0.000 0.648 10 V HN 0.354 nan 8.190 nan 0.000 0.447 11 L N -0.846 120.543 121.223 0.277 0.000 2.217 11 L HA -0.121 4.222 4.340 0.005 0.000 0.211 11 L C 2.529 179.524 176.870 0.209 0.000 1.107 11 L CA 1.442 56.430 54.840 0.247 0.000 0.783 11 L CB -0.731 41.439 42.059 0.185 0.000 0.919 11 L HN 0.448 nan 8.230 nan 0.000 0.442 12 H N -0.369 118.777 119.070 0.126 0.000 2.321 12 H HA -0.176 4.382 4.556 0.004 0.000 0.300 12 H C 2.149 177.502 175.328 0.041 0.000 1.087 12 H CA 2.025 58.117 56.048 0.074 0.000 1.319 12 H CB -0.008 29.794 29.762 0.066 0.000 1.379 12 H HN 0.048 nan 8.280 nan 0.000 0.501 13 V N 0.266 120.210 119.914 0.049 0.000 2.548 13 V HA -0.156 3.966 4.120 0.005 0.000 0.249 13 V C 2.117 178.074 176.094 -0.229 0.000 1.055 13 V CA 1.683 63.915 62.300 -0.114 0.000 1.065 13 V CB -0.582 31.270 31.823 0.049 0.000 0.681 13 V HN 0.697 nan 8.190 nan 0.000 0.462 14 W N 0.578 121.776 121.300 -0.170 0.000 2.363 14 W HA -0.185 4.476 4.660 0.003 0.000 0.296 14 W C 2.326 178.712 176.519 -0.222 0.000 1.212 14 W CA 1.837 59.068 57.345 -0.189 0.000 1.260 14 W CB -0.340 29.063 29.460 -0.094 0.000 1.131 14 W HN 0.424 nan 8.180 nan 0.000 0.530 15 A N 0.822 123.576 122.820 -0.110 0.000 1.978 15 A HA -0.233 4.089 4.320 0.005 0.000 0.220 15 A C 1.968 179.374 177.584 -0.297 0.000 1.170 15 A CA 1.750 53.690 52.037 -0.162 0.000 0.636 15 A CB -0.567 18.356 19.000 -0.129 0.000 0.810 15 A HN 0.096 nan 8.150 nan 0.000 0.448 16 K N -0.330 119.819 120.400 -0.418 0.000 2.062 16 K HA 0.004 4.326 4.320 0.005 0.000 0.205 16 K C 1.932 178.224 176.600 -0.513 0.000 1.051 16 K CA 1.201 57.227 56.287 -0.434 0.000 0.941 16 K CB -1.120 31.006 32.500 -0.623 0.000 0.719 16 K HN 0.340 nan 8.250 nan 0.000 0.440 17 V N 2.306 121.706 119.914 -0.857 0.000 2.469 17 V HA -0.201 3.921 4.120 0.005 0.000 0.251 17 V C 1.977 177.551 176.094 -0.867 0.000 1.064 17 V CA 1.653 63.171 62.300 -1.304 0.000 1.066 17 V CB -0.492 30.271 31.823 -1.767 0.000 0.667 17 V HN 0.375 nan 8.190 nan 0.000 0.461 18 E N 0.044 119.865 120.200 -0.631 0.000 2.418 18 E HA -0.059 4.294 4.350 0.005 0.000 0.197 18 E C 2.165 178.650 176.600 -0.193 0.000 1.026 18 E CA 0.840 57.036 56.400 -0.339 0.000 0.862 18 E CB -0.130 29.443 29.700 -0.211 0.000 0.799 18 E HN 0.635 nan 8.360 nan 0.000 0.518 19 A N 1.358 124.069 122.820 -0.180 0.000 2.067 19 A HA -0.103 4.220 4.320 0.005 0.000 0.217 19 A C 0.939 178.503 177.584 -0.033 0.000 1.156 19 A CA 0.930 52.918 52.037 -0.080 0.000 0.683 19 A CB 0.319 19.288 19.000 -0.052 0.000 0.808 19 A HN 0.093 nan 8.150 nan 0.000 0.455 20 D N -1.448 118.944 120.400 -0.013 0.000 2.978 20 D HA 0.269 4.912 4.640 0.005 0.000 0.268 20 D C 0.625 176.985 176.300 0.101 0.000 1.252 20 D CA -0.206 53.828 54.000 0.056 0.000 0.771 20 D CB 0.160 41.013 40.800 0.088 0.000 1.361 20 D HN -0.127 nan 8.370 nan 0.000 0.558 21 V N 1.320 121.218 119.914 -0.027 0.000 2.343 21 V HA -0.175 3.947 4.120 0.005 0.000 0.247 21 V C 2.601 178.696 176.094 0.001 0.000 1.051 21 V CA 2.229 64.494 62.300 -0.058 0.000 1.036 21 V CB -0.705 31.082 31.823 -0.060 0.000 0.654 21 V HN 0.553 nan 8.190 nan 0.000 0.451 22 A N 0.546 123.368 122.820 0.002 0.000 1.902 22 A HA -0.064 4.259 4.320 0.005 0.000 0.217 22 A C 2.419 179.993 177.584 -0.016 0.000 1.181 22 A CA 1.895 53.929 52.037 -0.005 0.000 0.623 22 A CB -1.178 17.819 19.000 -0.006 0.000 0.818 22 A HN 0.524 nan 8.150 nan 0.000 0.443 23 G N -1.165 107.625 108.800 -0.017 0.000 2.418 23 G HA2 -0.214 3.748 3.960 0.005 0.000 0.217 23 G HA3 -0.214 3.748 3.960 0.005 0.000 0.217 23 G C 1.379 176.211 174.900 -0.112 0.000 1.158 23 G CA 1.282 46.333 45.100 -0.081 0.000 0.771 23 G HN 0.683 nan 8.290 nan 0.000 0.545 24 H N 0.138 119.138 119.070 -0.117 0.000 2.353 24 H HA 0.037 4.595 4.556 0.004 0.000 0.300 24 H C 2.835 178.092 175.328 -0.118 0.000 1.090 24 H CA 1.383 57.350 56.048 -0.134 0.000 1.327 24 H CB -0.337 29.311 29.762 -0.190 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.082 108.727 108.800 0.016 0.000 2.418 25 G HA2 -0.304 3.659 3.960 0.005 0.000 0.217 25 G HA3 -0.304 3.659 3.960 0.005 0.000 0.217 25 G C 1.580 176.431 174.900 -0.082 0.000 1.158 25 G CA 0.717 45.796 45.100 -0.035 0.000 0.771 25 G HN 0.398 nan 8.290 nan 0.000 0.545 26 Q N -0.088 119.663 119.800 -0.083 0.000 2.084 26 Q HA -0.138 4.205 4.340 0.005 0.000 0.202 26 Q C 2.062 177.986 176.000 -0.127 0.000 0.978 26 Q CA 1.580 57.315 55.803 -0.112 0.000 0.844 26 Q CB -0.071 28.611 28.738 -0.093 0.000 0.898 26 Q HN 0.333 nan 8.270 nan 0.000 0.426 27 D N 0.243 120.577 120.400 -0.110 0.000 2.117 27 D HA -0.140 4.503 4.640 0.005 0.000 0.197 27 D C 1.853 178.096 176.300 -0.094 0.000 0.987 27 D CA 0.988 54.926 54.000 -0.103 0.000 0.829 27 D CB -0.166 40.564 40.800 -0.117 0.000 0.961 27 D HN 0.316 nan 8.370 nan 0.000 0.460 28 I N 0.419 120.938 120.570 -0.086 0.000 2.142 28 I HA -0.237 3.936 4.170 0.005 0.000 0.240 28 I C 2.383 178.388 176.117 -0.186 0.000 1.078 28 I CA 0.763 62.015 61.300 -0.080 0.000 1.343 28 I CB -0.160 37.819 38.000 -0.036 0.000 1.046 28 I HN -0.017 nan 8.210 nan 0.000 0.405 29 L N 0.236 121.287 121.223 -0.287 0.000 2.083 29 L HA -0.216 4.127 4.340 0.005 0.000 0.209 29 L C 2.509 178.955 176.870 -0.707 0.000 1.083 29 L CA 1.402 55.873 54.840 -0.614 0.000 0.752 29 L CB -0.469 41.224 42.059 -0.610 0.000 0.899 29 L HN 0.247 nan 8.230 nan 0.000 0.433 30 I N -0.359 120.005 120.570 -0.343 0.000 2.226 30 I HA -0.275 3.898 4.170 0.005 0.000 0.245 30 I C 2.827 178.864 176.117 -0.133 0.000 1.100 30 I CA 0.869 62.061 61.300 -0.181 0.000 1.374 30 I CB -0.242 37.695 38.000 -0.106 0.000 1.057 30 I HN 0.245 nan 8.210 nan 0.000 0.413 31 R N 1.603 122.022 120.500 -0.135 0.000 2.073 31 R HA -0.199 4.143 4.340 0.005 0.000 0.234 31 R C 2.122 178.371 176.300 -0.086 0.000 1.134 31 R CA 1.728 57.768 56.100 -0.100 0.000 0.952 31 R CB -1.062 29.200 30.300 -0.064 0.000 0.850 31 R HN 0.257 nan 8.270 nan 0.000 0.433 32 L N -0.169 120.979 121.223 -0.125 0.000 2.012 32 L HA -0.062 4.281 4.340 0.005 0.000 0.210 32 L C 1.871 178.789 176.870 0.081 0.000 1.073 32 L CA 1.816 56.636 54.840 -0.033 0.000 0.748 32 L CB -0.740 41.223 42.059 -0.160 0.000 0.891 32 L HN 0.151 nan 8.230 nan 0.000 0.431 33 F N -0.125 119.825 119.950 -0.000 0.000 2.234 33 F HA -0.089 4.441 4.527 0.005 0.000 0.299 33 F C 2.325 178.089 175.800 -0.061 0.000 1.087 33 F CA 0.805 58.793 58.000 -0.019 0.000 1.340 33 F CB -0.968 37.999 39.000 -0.055 0.000 1.031 33 F HN 0.093 nan 8.300 nan 0.000 0.500 34 K N -0.124 120.329 120.400 0.088 0.000 2.116 34 K HA 0.050 4.373 4.320 0.005 0.000 0.203 34 K C 2.151 178.680 176.600 -0.119 0.000 1.052 34 K CA 0.953 57.230 56.287 -0.018 0.000 0.952 34 K CB -0.826 31.646 32.500 -0.045 0.000 0.729 34 K HN 0.124 nan 8.250 nan 0.000 0.446 35 S N 0.304 115.886 115.700 -0.196 0.000 2.406 35 S HA -0.044 4.428 4.470 0.005 0.000 0.228 35 S C 0.435 174.529 174.600 -0.844 0.000 1.020 35 S CA 0.683 58.596 58.200 -0.478 0.000 0.965 35 S CB -0.071 62.825 63.200 -0.507 0.000 0.798 35 S HN 0.318 nan 8.310 nan 0.000 0.488 36 H N -0.204 118.771 119.070 -0.159 0.000 2.607 36 H HA 0.249 4.807 4.556 0.003 0.000 0.248 36 H C -2.452 172.847 175.328 -0.048 0.000 1.355 36 H CA -1.681 54.241 56.048 -0.210 0.000 1.524 36 H CB 1.006 30.509 29.762 -0.431 0.000 1.563 36 H HN 0.117 nan 8.280 nan 0.000 0.509 37 P HA -0.201 nan 4.420 nan 0.000 0.219 37 P C 1.771 179.107 177.300 0.060 0.000 1.146 37 P CA 1.097 64.220 63.100 0.039 0.000 0.808 37 P CB 0.426 32.127 31.700 0.001 0.000 0.779 38 E N 0.029 120.273 120.200 0.073 0.000 2.265 38 E HA -0.175 4.178 4.350 0.005 0.000 0.196 38 E C 1.394 178.053 176.600 0.099 0.000 0.996 38 E CA 2.000 58.462 56.400 0.104 0.000 0.832 38 E CB -1.630 28.165 29.700 0.159 0.000 0.756 38 E HN 0.321 nan 8.360 nan 0.000 0.491 39 T N -0.587 113.996 114.554 0.049 0.000 2.915 39 T HA -0.090 4.263 4.350 0.005 0.000 0.269 39 T C 1.917 176.816 174.700 0.331 0.000 1.071 39 T CA 0.828 62.997 62.100 0.115 0.000 1.132 39 T CB -0.299 68.686 68.868 0.195 0.000 0.878 39 T HN 0.102 nan 8.240 nan 0.000 0.479 40 L N 1.521 122.820 121.223 0.125 0.000 2.131 40 L HA 0.049 4.391 4.340 0.005 0.000 0.210 40 L C 2.321 179.242 176.870 0.085 0.000 1.092 40 L CA 1.681 56.424 54.840 -0.162 0.000 0.759 40 L CB -0.877 40.963 42.059 -0.365 0.000 0.903 40 L HN 0.136 nan 8.230 nan 0.000 0.435 41 E N -0.267 119.992 120.200 0.098 0.000 2.333 41 E HA -0.160 4.192 4.350 0.005 0.000 0.198 41 E C 1.853 178.508 176.600 0.092 0.000 1.007 41 E CA 0.444 56.901 56.400 0.094 0.000 0.845 41 E CB -0.118 29.640 29.700 0.096 0.000 0.766 41 E HN 0.431 nan 8.360 nan 0.000 0.507 42 K N -0.142 120.318 120.400 0.099 0.000 2.366 42 K HA 0.027 4.350 4.320 0.005 0.000 0.198 42 K C 0.189 176.637 176.600 -0.253 0.000 1.044 42 K CA 0.182 56.426 56.287 -0.072 0.000 0.973 42 K CB -0.023 32.414 32.500 -0.105 0.000 0.767 42 K HN 0.075 nan 8.250 nan 0.000 0.475 43 F N 1.529 121.491 119.950 0.020 0.000 2.293 43 F HA 0.167 4.696 4.527 0.004 0.000 0.370 43 F C 1.125 176.848 175.800 -0.128 0.000 1.090 43 F CA -0.737 57.210 58.000 -0.088 0.000 1.133 43 F CB 1.029 40.008 39.000 -0.034 0.000 1.360 43 F HN -0.157 nan 8.300 nan 0.000 0.489 44 D N 1.917 122.324 120.400 0.013 0.000 2.158 44 D HA -0.189 4.454 4.640 0.005 0.000 0.197 44 D C 2.214 178.502 176.300 -0.021 0.000 0.995 44 D CA 1.281 55.280 54.000 -0.001 0.000 0.846 44 D CB 0.046 40.832 40.800 -0.023 0.000 0.941 44 D HN 0.560 nan 8.370 nan 0.000 0.456 45 R N -0.359 120.045 120.500 -0.159 0.000 2.235 45 R HA -0.037 4.306 4.340 0.005 0.000 0.213 45 R C 1.128 177.360 176.300 -0.113 0.000 1.059 45 R CA 0.797 56.752 56.100 -0.242 0.000 0.997 45 R CB -0.304 29.695 30.300 -0.502 0.000 0.884 45 R HN 0.142 nan 8.270 nan 0.000 0.462 46 F N 0.937 120.936 119.950 0.082 0.000 2.706 46 F HA 0.389 4.918 4.527 0.005 0.000 0.308 46 F C 1.693 177.361 175.800 -0.219 0.000 1.095 46 F CA -0.983 56.941 58.000 -0.126 0.000 1.244 46 F CB 0.146 38.969 39.000 -0.295 0.000 1.063 46 F HN -0.193 nan 8.300 nan 0.000 0.582 47 K N 0.596 121.053 120.400 0.094 0.000 2.218 47 K HA -0.211 4.111 4.320 0.005 0.000 0.205 47 K C 1.922 178.531 176.600 0.016 0.000 1.046 47 K CA 1.672 57.980 56.287 0.035 0.000 0.933 47 K CB -0.450 32.092 32.500 0.070 0.000 0.728 47 K HN 0.492 nan 8.250 nan 0.000 0.454 48 H N -0.163 118.925 119.070 0.031 0.000 2.555 48 H HA 0.054 4.613 4.556 0.005 0.000 0.269 48 H C 0.347 175.686 175.328 0.018 0.000 0.988 48 H CA 0.044 56.106 56.048 0.023 0.000 1.178 48 H CB -0.467 29.312 29.762 0.029 0.000 1.373 48 H HN 0.030 nan 8.280 nan 0.000 0.588 49 L N 2.091 123.037 121.223 -0.461 0.000 2.315 49 L HA 0.121 4.464 4.340 0.005 0.000 0.283 49 L C 1.086 177.866 176.870 -0.151 0.000 1.089 49 L CA -0.241 54.405 54.840 -0.323 0.000 0.833 49 L CB 1.084 42.933 42.059 -0.350 0.000 1.170 49 L HN 0.003 nan 8.230 nan 0.000 0.442 50 K N 1.017 121.368 120.400 -0.081 0.000 2.365 50 K HA 0.146 4.469 4.320 0.005 0.000 0.195 50 K C 0.699 177.276 176.600 -0.038 0.000 1.079 50 K CA 0.441 56.700 56.287 -0.047 0.000 0.979 50 K CB 0.818 33.307 32.500 -0.019 0.000 0.929 50 K HN 0.744 nan 8.250 nan 0.000 0.523 51 T N -2.358 112.174 114.554 -0.036 0.000 2.924 51 T HA 0.281 4.634 4.350 0.005 0.000 0.291 51 T C 1.023 175.704 174.700 -0.031 0.000 1.045 51 T CA -0.728 61.355 62.100 -0.028 0.000 1.015 51 T CB 2.642 71.498 68.868 -0.019 0.000 1.103 51 T HN 0.044 nan 8.240 nan 0.000 0.496 52 E N 0.789 120.973 120.200 -0.027 0.000 2.118 52 E HA -0.130 4.223 4.350 0.005 0.000 0.195 52 E C 2.238 178.819 176.600 -0.031 0.000 0.992 52 E CA 1.406 57.789 56.400 -0.028 0.000 0.804 52 E CB -0.555 29.127 29.700 -0.030 0.000 0.741 52 E HN 0.791 nan 8.360 nan 0.000 0.458 53 A N 0.985 123.790 122.820 -0.026 0.000 1.908 53 A HA -0.260 4.063 4.320 0.005 0.000 0.218 53 A C 1.957 179.529 177.584 -0.020 0.000 1.181 53 A CA 1.829 53.853 52.037 -0.022 0.000 0.627 53 A CB -0.585 18.406 19.000 -0.015 0.000 0.818 53 A HN 0.359 nan 8.150 nan 0.000 0.445 54 E N -0.714 119.473 120.200 -0.020 0.000 2.077 54 E HA -0.193 4.160 4.350 0.005 0.000 0.193 54 E C 2.125 178.703 176.600 -0.036 0.000 0.989 54 E CA 1.505 57.895 56.400 -0.017 0.000 0.800 54 E CB -0.276 29.411 29.700 -0.022 0.000 0.746 54 E HN 0.677 nan 8.360 nan 0.000 0.452 55 M N 0.464 120.031 119.600 -0.055 0.000 2.086 55 M HA -0.192 4.290 4.480 0.005 0.000 0.261 55 M C 2.164 178.423 176.300 -0.067 0.000 1.067 55 M CA 1.554 56.809 55.300 -0.074 0.000 1.116 55 M CB -0.220 32.349 32.600 -0.051 0.000 1.348 55 M HN -0.087 nan 8.290 nan 0.000 0.407 56 K N 0.156 120.526 120.400 -0.051 0.000 2.209 56 K HA -0.060 4.263 4.320 0.005 0.000 0.204 56 K C 1.753 178.333 176.600 -0.033 0.000 1.048 56 K CA 1.241 57.499 56.287 -0.048 0.000 0.940 56 K CB -0.128 32.347 32.500 -0.042 0.000 0.729 56 K HN 0.310 nan 8.250 nan 0.000 0.451 57 A N 0.512 123.320 122.820 -0.020 0.000 2.238 57 A HA 0.039 4.362 4.320 0.005 0.000 0.210 57 A C 0.871 178.462 177.584 0.013 0.000 1.179 57 A CA -0.036 51.999 52.037 -0.003 0.000 0.827 57 A CB 0.210 19.214 19.000 0.006 0.000 0.856 57 A HN 0.126 nan 8.150 nan 0.000 0.488 58 S N 0.058 115.762 115.700 0.008 0.000 2.455 58 S HA 0.205 4.678 4.470 0.005 0.000 0.278 58 S C 0.917 175.541 174.600 0.041 0.000 1.216 58 S CA -0.146 58.079 58.200 0.042 0.000 1.055 58 S CB 0.834 64.055 63.200 0.034 0.000 0.939 58 S HN 0.439 nan 8.310 nan 0.000 0.494 59 E N 3.756 123.997 120.200 0.067 0.000 2.152 59 E HA -0.071 4.282 4.350 0.005 0.000 0.192 59 E C 1.285 177.947 176.600 0.103 0.000 0.983 59 E CA 1.342 57.781 56.400 0.065 0.000 0.818 59 E CB -0.101 29.635 29.700 0.060 0.000 0.758 59 E HN 0.805 nan 8.360 nan 0.000 0.467 60 D N -0.806 119.691 120.400 0.161 0.000 2.144 60 D HA -0.137 4.506 4.640 0.005 0.000 0.200 60 D C 1.764 178.265 176.300 0.335 0.000 0.978 60 D CA 0.590 54.743 54.000 0.254 0.000 0.833 60 D CB -0.106 40.883 40.800 0.316 0.000 0.961 60 D HN 0.225 nan 8.370 nan 0.000 0.470 61 L N 1.256 122.585 121.223 0.176 0.000 2.017 61 L HA -0.111 4.232 4.340 0.005 0.000 0.208 61 L C 2.154 178.998 176.870 -0.044 0.000 1.073 61 L CA 1.917 56.630 54.840 -0.212 0.000 0.745 61 L CB -0.930 40.853 42.059 -0.459 0.000 0.894 61 L HN -0.036 nan 8.230 nan 0.000 0.432 62 K N -0.327 120.065 120.400 -0.013 0.000 2.074 62 K HA -0.280 4.043 4.320 0.005 0.000 0.209 62 K C 2.309 178.936 176.600 0.044 0.000 1.048 62 K CA 2.000 58.285 56.287 -0.003 0.000 0.926 62 K CB -0.232 32.268 32.500 -0.001 0.000 0.713 62 K HN 0.361 nan 8.250 nan 0.000 0.444 63 K N -0.461 119.999 120.400 0.100 0.000 2.097 63 K HA -0.240 4.083 4.320 0.005 0.000 0.206 63 K C 2.092 178.788 176.600 0.160 0.000 1.049 63 K CA 1.826 58.185 56.287 0.121 0.000 0.933 63 K CB -0.229 32.355 32.500 0.139 0.000 0.717 63 K HN 0.293 nan 8.250 nan 0.000 0.442 64 H N -0.255 118.909 119.070 0.158 0.000 2.423 64 H HA 0.044 4.603 4.556 0.004 0.000 0.297 64 H C 1.817 177.215 175.328 0.118 0.000 1.075 64 H CA 1.882 58.048 56.048 0.195 0.000 1.342 64 H CB -0.380 29.602 29.762 0.367 0.000 1.395 64 H HN 0.361 nan 8.280 nan 0.000 0.530 65 G N -0.272 108.501 108.800 -0.046 0.000 2.422 65 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 65 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 65 G C 1.788 176.642 174.900 -0.076 0.000 1.146 65 G CA 1.040 46.078 45.100 -0.104 0.000 0.769 65 G HN 0.377 nan 8.290 nan 0.000 0.547 66 V N 0.832 120.728 119.914 -0.031 0.000 2.427 66 V HA -0.158 3.965 4.120 0.005 0.000 0.248 66 V C 3.119 179.208 176.094 -0.008 0.000 1.051 66 V CA 2.244 64.541 62.300 -0.006 0.000 1.048 66 V CB -0.755 31.078 31.823 0.017 0.000 0.666 66 V HN 0.366 nan 8.190 nan 0.000 0.456 67 T N 0.030 114.564 114.554 -0.033 0.000 2.708 67 T HA -0.168 4.185 4.350 0.005 0.000 0.266 67 T C 1.959 176.632 174.700 -0.044 0.000 1.037 67 T CA 1.757 63.846 62.100 -0.018 0.000 1.146 67 T CB -0.204 68.673 68.868 0.014 0.000 0.865 67 T HN 0.279 nan 8.240 nan 0.000 0.435 68 V N 1.496 121.316 119.914 -0.155 0.000 2.295 68 V HA -0.091 4.032 4.120 0.005 0.000 0.246 68 V C 2.500 178.597 176.094 0.004 0.000 1.049 68 V CA 1.445 63.698 62.300 -0.079 0.000 1.024 68 V CB -0.616 31.136 31.823 -0.118 0.000 0.648 68 V HN 0.441 nan 8.190 nan 0.000 0.447 69 L N -0.434 120.809 121.223 0.033 0.000 2.141 69 L HA -0.138 4.204 4.340 0.005 0.000 0.209 69 L C 2.584 179.570 176.870 0.193 0.000 1.094 69 L CA 1.695 56.628 54.840 0.156 0.000 0.763 69 L CB -0.932 41.199 42.059 0.121 0.000 0.908 69 L HN 0.386 nan 8.230 nan 0.000 0.437 70 T N 0.012 114.628 114.554 0.103 0.000 2.777 70 T HA -0.125 4.228 4.350 0.005 0.000 0.266 70 T C 2.028 176.763 174.700 0.058 0.000 1.040 70 T CA 1.299 63.457 62.100 0.096 0.000 1.141 70 T CB -0.118 68.787 68.868 0.062 0.000 0.868 70 T HN 0.435 nan 8.240 nan 0.000 0.444 71 A N 1.256 124.097 122.820 0.036 0.000 1.873 71 A HA 0.018 4.341 4.320 0.005 0.000 0.215 71 A C 2.233 179.783 177.584 -0.057 0.000 1.186 71 A CA 1.180 53.226 52.037 0.014 0.000 0.616 71 A CB -0.825 18.201 19.000 0.044 0.000 0.823 71 A HN 0.391 nan 8.150 nan 0.000 0.442 72 L N 0.233 121.394 121.223 -0.103 0.000 2.046 72 L HA -0.041 4.302 4.340 0.005 0.000 0.208 72 L C 2.411 179.012 176.870 -0.448 0.000 1.077 72 L CA 2.344 56.999 54.840 -0.308 0.000 0.747 72 L CB -1.076 40.786 42.059 -0.328 0.000 0.896 72 L HN 0.311 nan 8.230 nan 0.000 0.432 73 G N -1.218 107.384 108.800 -0.329 0.000 2.422 73 G HA2 -0.257 3.706 3.960 0.005 0.000 0.218 73 G HA3 -0.257 3.706 3.960 0.005 0.000 0.218 73 G C 1.597 176.330 174.900 -0.279 0.000 1.146 73 G CA 0.789 45.613 45.100 -0.461 0.000 0.769 73 G HN 0.639 nan 8.290 nan 0.000 0.547 74 A N 0.523 123.264 122.820 -0.131 0.000 1.933 74 A HA 0.086 4.409 4.320 0.005 0.000 0.218 74 A C 2.379 179.897 177.584 -0.110 0.000 1.175 74 A CA 1.168 53.154 52.037 -0.084 0.000 0.628 74 A CB -0.281 18.701 19.000 -0.029 0.000 0.814 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 I N -0.445 120.042 120.570 -0.140 0.000 2.233 75 I HA -0.218 3.955 4.170 0.005 0.000 0.243 75 I C 2.336 178.381 176.117 -0.119 0.000 1.093 75 I CA 0.960 62.204 61.300 -0.094 0.000 1.380 75 I CB -0.267 37.663 38.000 -0.117 0.000 1.067 75 I HN 0.282 nan 8.210 nan 0.000 0.413 76 L N 0.450 121.516 121.223 -0.262 0.000 2.046 76 L HA -0.228 4.115 4.340 0.005 0.000 0.208 76 L C 2.317 179.026 176.870 -0.270 0.000 1.077 76 L CA 1.515 56.216 54.840 -0.232 0.000 0.747 76 L CB -0.609 41.176 42.059 -0.456 0.000 0.896 76 L HN 0.179 nan 8.230 nan 0.000 0.432 77 K N -0.282 119.964 120.400 -0.256 0.000 2.442 77 K HA -0.119 4.204 4.320 0.005 0.000 0.198 77 K C 1.729 178.169 176.600 -0.266 0.000 1.044 77 K CA 0.577 56.733 56.287 -0.217 0.000 0.948 77 K CB 0.076 32.497 32.500 -0.132 0.000 0.762 77 K HN 0.076 nan 8.250 nan 0.000 0.472 78 K N 0.827 121.067 120.400 -0.267 0.000 2.400 78 K HA 0.035 4.358 4.320 0.005 0.000 0.194 78 K C -0.115 176.177 176.600 -0.512 0.000 1.033 78 K CA 0.334 56.465 56.287 -0.261 0.000 1.021 78 K CB 0.211 32.661 32.500 -0.082 0.000 0.808 78 K HN 0.054 nan 8.250 nan 0.000 0.505 79 K N 0.152 120.035 120.400 -0.862 0.000 3.278 79 K HA -0.256 4.067 4.320 0.005 0.000 0.270 79 K C 0.682 176.658 176.600 -1.042 0.000 0.955 79 K CA 0.291 55.472 56.287 -1.844 0.000 0.723 79 K CB -1.927 29.542 32.500 -1.718 0.000 1.382 79 K HN 0.470 nan 8.250 nan 0.000 0.461 80 G N -0.238 108.300 108.800 -0.436 0.000 2.284 80 G HA2 -0.317 3.645 3.960 0.005 0.000 0.247 80 G HA3 -0.317 3.645 3.960 0.005 0.000 0.247 80 G C -0.078 174.611 174.900 -0.352 0.000 1.012 80 G CA 0.361 45.329 45.100 -0.220 0.000 0.618 80 G HN 0.506 nan 8.290 nan 0.000 0.521 81 H N 1.427 120.276 119.070 -0.368 0.000 2.638 81 H HA 0.389 4.948 4.556 0.004 0.000 0.232 81 H C 1.251 176.486 175.328 -0.157 0.000 1.756 81 H CA 0.109 56.009 56.048 -0.246 0.000 1.234 81 H CB -0.920 28.744 29.762 -0.163 0.000 1.616 81 H HN 0.815 nan 8.280 nan 0.000 0.510 82 H N -0.198 118.917 119.070 0.076 0.000 2.472 82 H HA 0.138 4.696 4.556 0.004 0.000 0.287 82 H C 0.523 175.874 175.328 0.038 0.000 1.112 82 H CA -0.226 55.845 56.048 0.038 0.000 1.021 82 H CB 0.627 30.411 29.762 0.037 0.000 1.635 82 H HN 0.312 nan 8.280 nan 0.000 0.559 83 E N 1.455 121.781 120.200 0.210 0.000 2.077 83 E HA -0.174 4.179 4.350 0.005 0.000 0.193 83 E C 2.047 178.707 176.600 0.100 0.000 0.989 83 E CA 1.141 57.633 56.400 0.153 0.000 0.800 83 E CB -0.377 29.364 29.700 0.068 0.000 0.746 83 E HN 0.515 nan 8.360 nan 0.000 0.452 84 A N 1.324 124.190 122.820 0.076 0.000 1.972 84 A HA -0.181 4.142 4.320 0.005 0.000 0.219 84 A C 1.872 179.490 177.584 0.057 0.000 1.169 84 A CA 1.712 53.781 52.037 0.053 0.000 0.635 84 A CB -0.290 18.733 19.000 0.039 0.000 0.810 84 A HN 0.190 nan 8.150 nan 0.000 0.446 85 E N -0.834 119.409 120.200 0.071 0.000 2.190 85 E HA 0.121 4.474 4.350 0.005 0.000 0.191 85 E C 1.798 178.428 176.600 0.050 0.000 0.978 85 E CA 0.348 56.783 56.400 0.058 0.000 0.839 85 E CB -0.200 29.531 29.700 0.052 0.000 0.787 85 E HN 0.551 nan 8.360 nan 0.000 0.473 86 L N 0.949 122.199 121.223 0.045 0.000 2.095 86 L HA -0.056 4.287 4.340 0.005 0.000 0.204 86 L C 2.281 179.160 176.870 0.014 0.000 1.080 86 L CA 1.270 56.108 54.840 -0.004 0.000 0.759 86 L CB -0.086 41.924 42.059 -0.081 0.000 0.914 86 L HN 0.004 nan 8.230 nan 0.000 0.439 87 K N 0.015 120.437 120.400 0.037 0.000 2.044 87 K HA -0.190 4.133 4.320 0.005 0.000 0.210 87 K C -0.621 176.001 176.600 0.037 0.000 1.049 87 K CA 1.913 58.220 56.287 0.034 0.000 0.927 87 K CB -1.091 31.429 32.500 0.033 0.000 0.713 87 K HN 0.236 nan 8.250 nan 0.000 0.443 88 P HA -0.154 nan 4.420 nan 0.000 0.216 88 P C 1.485 178.839 177.300 0.091 0.000 1.150 88 P CA 1.050 64.182 63.100 0.054 0.000 0.837 88 P CB 0.001 31.736 31.700 0.059 0.000 0.786 89 L N -1.062 120.228 121.223 0.111 0.000 2.056 89 L HA -0.109 4.233 4.340 0.005 0.000 0.207 89 L C 2.229 179.229 176.870 0.216 0.000 1.078 89 L CA 1.656 56.608 54.840 0.186 0.000 0.749 89 L CB -0.799 41.322 42.059 0.103 0.000 0.901 89 L HN -0.090 nan 8.230 nan 0.000 0.433 90 A N -0.799 122.087 122.820 0.110 0.000 1.902 90 A HA -0.249 4.074 4.320 0.005 0.000 0.217 90 A C 2.128 179.751 177.584 0.065 0.000 1.181 90 A CA 1.691 53.827 52.037 0.165 0.000 0.623 90 A CB -0.513 18.557 19.000 0.118 0.000 0.818 90 A HN 0.611 nan 8.150 nan 0.000 0.443 91 Q N 0.046 119.846 119.800 0.000 0.000 2.050 91 Q HA -0.165 4.178 4.340 0.005 0.000 0.202 91 Q C 2.537 178.437 176.000 -0.168 0.000 0.980 91 Q CA 2.103 57.842 55.803 -0.106 0.000 0.840 91 Q CB -0.319 28.382 28.738 -0.062 0.000 0.898 91 Q HN 0.851 nan 8.270 nan 0.000 0.424 92 S N -0.224 115.434 115.700 -0.069 0.000 2.387 92 S HA -0.162 4.311 4.470 0.005 0.000 0.226 92 S C 1.560 175.959 174.600 -0.334 0.000 1.026 92 S CA 1.163 59.229 58.200 -0.223 0.000 0.972 92 S CB -0.389 62.733 63.200 -0.130 0.000 0.814 92 S HN 0.398 nan 8.310 nan 0.000 0.477 93 H N 1.743 120.796 119.070 -0.029 0.000 2.428 93 H HA 0.382 4.941 4.556 0.005 0.000 0.296 93 H C 2.432 177.647 175.328 -0.190 0.000 1.062 93 H CA 1.204 57.300 56.048 0.079 0.000 1.350 93 H CB -0.478 29.430 29.762 0.244 0.000 1.403 93 H HN 0.583 nan 8.280 nan 0.000 0.533 94 A N -0.084 122.445 122.820 -0.485 0.000 1.854 94 A HA -0.138 4.185 4.320 0.005 0.000 0.214 94 A C 2.452 179.306 177.584 -1.217 0.000 1.192 94 A CA 2.009 53.321 52.037 -1.208 0.000 0.611 94 A CB -0.842 17.148 19.000 -1.683 0.000 0.832 94 A HN 0.540 nan 8.150 nan 0.000 0.442 95 T N -3.104 110.910 114.554 -0.900 0.000 3.044 95 T HA 0.103 4.455 4.350 0.005 0.000 0.255 95 T C 1.765 176.264 174.700 -0.335 0.000 1.073 95 T CA 1.383 63.134 62.100 -0.582 0.000 1.125 95 T CB 0.057 68.704 68.868 -0.369 0.000 0.908 95 T HN 0.429 nan 8.240 nan 0.000 0.480 96 K N -0.297 119.853 120.400 -0.417 0.000 2.157 96 K HA 0.088 4.410 4.320 0.005 0.000 0.207 96 K C 2.333 178.711 176.600 -0.371 0.000 1.030 96 K CA 0.276 56.308 56.287 -0.425 0.000 0.965 96 K CB 0.048 32.180 32.500 -0.614 0.000 0.877 96 K HN 0.277 nan 8.250 nan 0.000 0.460 97 H N 1.280 120.207 119.070 -0.238 0.000 2.495 97 H HA 0.102 4.660 4.556 0.004 0.000 0.287 97 H C -0.068 175.158 175.328 -0.169 0.000 1.033 97 H CA 0.868 56.774 56.048 -0.237 0.000 1.307 97 H CB 0.042 29.584 29.762 -0.368 0.000 1.401 97 H HN 0.188 nan 8.280 nan 0.000 0.555 98 K N 0.496 120.843 120.400 -0.088 0.000 3.393 98 K HA -0.120 4.202 4.320 0.005 0.000 0.272 98 K C -0.950 175.633 176.600 -0.028 0.000 1.004 98 K CA 0.073 56.321 56.287 -0.065 0.000 0.764 98 K CB -1.149 31.334 32.500 -0.028 0.000 1.373 98 K HN 0.135 nan 8.250 nan 0.000 0.458 99 I N 2.049 122.639 120.570 0.034 0.000 2.307 99 I HA 0.222 4.395 4.170 0.005 0.000 0.289 99 I C -1.494 174.647 176.117 0.041 0.000 1.021 99 I CA -2.700 58.626 61.300 0.042 0.000 1.224 99 I CB 0.395 38.551 38.000 0.260 0.000 1.376 99 I HN 0.042 nan 8.210 nan 0.000 0.470 100 P HA 0.171 nan 4.420 nan 0.000 0.272 100 P C 1.113 178.311 177.300 -0.171 0.000 1.223 100 P CA -0.396 62.602 63.100 -0.169 0.000 0.784 100 P CB 1.506 32.985 31.700 -0.368 0.000 0.923 101 I N 1.192 121.664 120.570 -0.164 0.000 2.315 101 I HA -0.230 3.943 4.170 0.005 0.000 0.251 101 I C 2.181 178.164 176.117 -0.223 0.000 1.125 101 I CA 1.753 62.885 61.300 -0.281 0.000 1.392 101 I CB -1.458 36.366 38.000 -0.293 0.000 1.065 101 I HN 0.452 nan 8.210 nan 0.000 0.424 102 K N 0.760 121.019 120.400 -0.235 0.000 2.147 102 K HA -0.198 4.124 4.320 0.005 0.000 0.205 102 K C 2.014 178.269 176.600 -0.576 0.000 1.049 102 K CA 1.413 57.471 56.287 -0.380 0.000 0.936 102 K CB -0.308 31.995 32.500 -0.329 0.000 0.722 102 K HN 0.164 nan 8.250 nan 0.000 0.446 103 Y N 0.421 120.437 120.300 -0.473 0.000 2.373 103 Y HA -0.008 4.544 4.550 0.003 0.000 0.293 103 Y C 1.745 177.578 175.900 -0.111 0.000 1.129 103 Y CA 0.512 58.440 58.100 -0.287 0.000 1.226 103 Y CB -0.340 38.138 38.460 0.029 0.000 1.000 103 Y HN -0.001 nan 8.280 nan 0.000 0.549 104 L N -0.389 120.861 121.223 0.045 0.000 2.109 104 L HA -0.163 4.180 4.340 0.005 0.000 0.207 104 L C 2.430 179.340 176.870 0.067 0.000 1.086 104 L CA 1.494 56.383 54.840 0.082 0.000 0.760 104 L CB -0.427 41.628 42.059 -0.007 0.000 0.910 104 L HN 0.189 nan 8.230 nan 0.000 0.437 105 E N 0.476 120.644 120.200 -0.054 0.000 2.072 105 E HA -0.221 4.132 4.350 0.005 0.000 0.191 105 E C 2.228 178.894 176.600 0.110 0.000 0.985 105 E CA 1.287 57.680 56.400 -0.011 0.000 0.801 105 E CB -0.003 29.642 29.700 -0.092 0.000 0.750 105 E HN 0.281 nan 8.360 nan 0.000 0.452 106 F N 1.157 121.091 119.950 -0.027 0.000 2.095 106 F HA -0.151 4.376 4.527 0.000 0.000 0.298 106 F C 2.439 178.244 175.800 0.008 0.000 1.104 106 F CA 0.776 58.695 58.000 -0.136 0.000 1.232 106 F CB -0.928 37.812 39.000 -0.433 0.000 0.987 106 F HN 0.132 nan 8.300 nan 0.000 0.475 107 I N -0.817 119.896 120.570 0.239 0.000 2.394 107 I HA -0.271 3.902 4.170 0.005 0.000 0.251 107 I C 2.260 178.465 176.117 0.145 0.000 1.136 107 I CA 0.939 62.344 61.300 0.175 0.000 1.425 107 I CB -0.215 37.887 38.000 0.170 0.000 1.079 107 I HN 0.002 nan 8.210 nan 0.000 0.425 108 S N 0.619 116.409 115.700 0.150 0.000 2.370 108 S HA -0.226 4.247 4.470 0.005 0.000 0.226 108 S C 1.719 176.409 174.600 0.151 0.000 1.033 108 S CA 1.595 59.874 58.200 0.132 0.000 1.011 108 S CB -0.298 62.982 63.200 0.133 0.000 0.852 108 S HN 0.545 nan 8.310 nan 0.000 0.457 109 E N 1.244 121.549 120.200 0.175 0.000 2.077 109 E HA -0.083 4.270 4.350 0.005 0.000 0.193 109 E C 2.376 179.088 176.600 0.187 0.000 0.989 109 E CA 0.977 57.488 56.400 0.185 0.000 0.800 109 E CB -0.254 29.570 29.700 0.207 0.000 0.746 109 E HN 0.515 nan 8.360 nan 0.000 0.452 110 A N 1.256 124.175 122.820 0.166 0.000 1.902 110 A HA -0.164 4.159 4.320 0.005 0.000 0.217 110 A C 2.181 179.848 177.584 0.139 0.000 1.181 110 A CA 1.039 53.158 52.037 0.137 0.000 0.623 110 A CB -0.555 18.495 19.000 0.083 0.000 0.818 110 A HN 0.124 nan 8.150 nan 0.000 0.443 111 I N -0.461 120.182 120.570 0.121 0.000 2.179 111 I HA -0.259 3.914 4.170 0.005 0.000 0.242 111 I C 2.316 178.490 176.117 0.095 0.000 1.088 111 I CA 1.363 62.724 61.300 0.102 0.000 1.357 111 I CB -0.329 37.739 38.000 0.114 0.000 1.051 111 I HN 0.289 nan 8.210 nan 0.000 0.409 112 I N 0.067 120.732 120.570 0.158 0.000 2.208 112 I HA -0.362 3.811 4.170 0.005 0.000 0.245 112 I C 2.666 178.906 176.117 0.204 0.000 1.097 112 I CA 1.646 63.081 61.300 0.225 0.000 1.363 112 I CB -0.483 37.687 38.000 0.283 0.000 1.051 112 I HN 0.307 nan 8.210 nan 0.000 0.413 113 H N 0.408 119.560 119.070 0.136 0.000 2.321 113 H HA -0.136 4.422 4.556 0.003 0.000 0.300 113 H C 2.130 177.515 175.328 0.095 0.000 1.087 113 H CA 2.045 58.170 56.048 0.129 0.000 1.319 113 H CB -0.107 29.702 29.762 0.079 0.000 1.379 113 H HN 0.045 nan 8.280 nan 0.000 0.501 114 V N 0.828 120.765 119.914 0.038 0.000 2.407 114 V HA -0.235 3.888 4.120 0.005 0.000 0.248 114 V C 2.666 178.680 176.094 -0.133 0.000 1.055 114 V CA 1.679 63.951 62.300 -0.047 0.000 1.049 114 V CB -0.612 31.218 31.823 0.013 0.000 0.662 114 V HN 0.435 nan 8.190 nan 0.000 0.455 115 L N -0.388 120.732 121.223 -0.172 0.000 2.131 115 L HA -0.225 4.118 4.340 0.005 0.000 0.210 115 L C 2.559 179.237 176.870 -0.319 0.000 1.092 115 L CA 2.053 56.676 54.840 -0.361 0.000 0.759 115 L CB -0.768 40.680 42.059 -1.018 0.000 0.903 115 L HN 0.484 nan 8.230 nan 0.000 0.435 116 H N -0.406 118.546 119.070 -0.198 0.000 2.363 116 H HA -0.082 4.479 4.556 0.009 0.000 0.301 116 H C 2.399 177.658 175.328 -0.114 0.000 1.074 116 H CA 1.667 57.727 56.048 0.021 0.000 1.354 116 H CB 0.192 29.993 29.762 0.064 0.000 1.397 116 H HN 0.088 nan 8.280 nan 0.000 0.516 117 S N 0.054 115.544 115.700 -0.350 0.000 2.382 117 S HA -0.066 4.406 4.470 0.005 0.000 0.228 117 S C 1.953 176.340 174.600 -0.355 0.000 1.027 117 S CA 1.206 59.208 58.200 -0.330 0.000 0.991 117 S CB -0.028 63.032 63.200 -0.234 0.000 0.823 117 S HN 0.461 nan 8.310 nan 0.000 0.469 118 R N -0.043 120.207 120.500 -0.417 0.000 2.254 118 R HA 0.141 4.483 4.340 0.005 0.000 0.195 118 R C -0.014 175.752 176.300 -0.890 0.000 0.957 118 R CA 0.580 56.290 56.100 -0.650 0.000 1.024 118 R CB 0.217 30.036 30.300 -0.802 0.000 0.952 118 R HN 0.461 nan 8.270 nan 0.000 0.484 119 H N -0.316 118.656 119.070 -0.163 0.000 2.712 119 H HA 0.157 4.715 4.556 0.004 0.000 0.226 119 H C -2.036 173.271 175.328 -0.035 0.000 1.422 119 H CA -1.511 54.487 56.048 -0.084 0.000 1.270 119 H CB 1.075 30.801 29.762 -0.060 0.000 1.891 119 H HN 0.011 nan 8.280 nan 0.000 0.518 120 P HA -0.195 nan 4.420 nan 0.000 0.216 120 P C 1.824 179.174 177.300 0.083 0.000 1.154 120 P CA 1.706 64.775 63.100 -0.051 0.000 0.865 120 P CB -0.022 31.607 31.700 -0.119 0.000 0.789 121 G N 0.132 108.978 108.800 0.077 0.000 2.440 121 G HA2 -0.211 3.752 3.960 0.005 0.000 0.218 121 G HA3 -0.211 3.752 3.960 0.005 0.000 0.218 121 G C 1.247 176.227 174.900 0.134 0.000 1.154 121 G CA 0.911 46.066 45.100 0.092 0.000 0.767 121 G HN 0.254 nan 8.290 nan 0.000 0.552 122 D N -1.074 119.442 120.400 0.194 0.000 2.369 122 D HA 0.108 4.751 4.640 0.005 0.000 0.211 122 D C -0.308 176.188 176.300 0.327 0.000 1.077 122 D CA -0.173 53.972 54.000 0.241 0.000 0.842 122 D CB 0.443 41.391 40.800 0.245 0.000 0.947 122 D HN 0.242 nan 8.370 nan 0.000 0.509 123 F N 1.431 121.439 119.950 0.096 0.000 2.627 123 F HA 0.373 4.904 4.527 0.007 0.000 0.329 123 F C 0.850 176.725 175.800 0.126 0.000 1.378 123 F CA -0.782 57.283 58.000 0.108 0.000 1.134 123 F CB 0.497 39.571 39.000 0.123 0.000 1.229 123 F HN -0.257 nan 8.300 nan 0.000 0.537 124 G N 0.305 109.090 108.800 -0.025 0.000 2.535 124 G HA2 0.385 4.348 3.960 0.005 0.000 0.282 124 G HA3 0.385 4.348 3.960 0.005 0.000 0.282 124 G C 1.080 175.853 174.900 -0.212 0.000 1.350 124 G CA -0.015 45.050 45.100 -0.057 0.000 1.039 124 G HN 0.456 nan 8.290 nan 0.000 0.509 125 A N -0.166 122.571 122.820 -0.139 0.000 1.908 125 A HA -0.119 4.204 4.320 0.005 0.000 0.218 125 A C 2.059 179.537 177.584 -0.177 0.000 1.181 125 A CA 2.444 54.386 52.037 -0.158 0.000 0.627 125 A CB -0.633 18.311 19.000 -0.093 0.000 0.818 125 A HN 0.706 nan 8.150 nan 0.000 0.445 126 D N 0.439 120.757 120.400 -0.137 0.000 2.117 126 D HA -0.049 4.594 4.640 0.005 0.000 0.198 126 D C 1.893 178.100 176.300 -0.154 0.000 0.982 126 D CA 1.590 55.518 54.000 -0.119 0.000 0.828 126 D CB -0.877 39.876 40.800 -0.078 0.000 0.967 126 D HN 0.390 nan 8.370 nan 0.000 0.464 127 A N 0.521 123.224 122.820 -0.195 0.000 1.930 127 A HA -0.219 4.103 4.320 0.005 0.000 0.217 127 A C 2.321 179.659 177.584 -0.409 0.000 1.175 127 A CA 1.813 53.730 52.037 -0.199 0.000 0.627 127 A CB -0.880 18.056 19.000 -0.107 0.000 0.815 127 A HN 0.381 nan 8.150 nan 0.000 0.443 128 Q N -0.528 118.832 119.800 -0.733 0.000 2.084 128 Q HA -0.107 4.236 4.340 0.005 0.000 0.202 128 Q C 2.043 177.909 176.000 -0.223 0.000 0.978 128 Q CA 1.649 57.037 55.803 -0.692 0.000 0.844 128 Q CB -0.516 27.882 28.738 -0.567 0.000 0.898 128 Q HN 0.559 nan 8.270 nan 0.000 0.426 129 G N 0.273 108.964 108.800 -0.183 0.000 2.418 129 G HA2 -0.238 3.725 3.960 0.005 0.000 0.217 129 G HA3 -0.238 3.725 3.960 0.005 0.000 0.217 129 G C 1.455 176.297 174.900 -0.095 0.000 1.158 129 G CA 0.833 45.869 45.100 -0.107 0.000 0.771 129 G HN 0.495 nan 8.290 nan 0.000 0.545 130 A N 0.074 122.828 122.820 -0.110 0.000 1.969 130 A HA 0.065 4.387 4.320 0.005 0.000 0.218 130 A C 2.287 179.815 177.584 -0.092 0.000 1.169 130 A CA 2.107 54.067 52.037 -0.128 0.000 0.635 130 A CB -0.307 18.620 19.000 -0.123 0.000 0.810 130 A HN 0.392 nan 8.150 nan 0.000 0.445 131 M N 0.348 119.957 119.600 0.016 0.000 2.200 131 M HA -0.063 4.420 4.480 0.005 0.000 0.265 131 M C 1.634 177.977 176.300 0.071 0.000 1.066 131 M CA 2.028 57.398 55.300 0.117 0.000 1.127 131 M CB -0.782 32.037 32.600 0.366 0.000 1.379 131 M HN 0.507 nan 8.290 nan 0.000 0.420 132 N N -0.268 118.463 118.700 0.051 0.000 2.188 132 N HA -0.143 4.600 4.740 0.005 0.000 0.184 132 N C 1.488 177.002 175.510 0.008 0.000 1.018 132 N CA 1.492 54.570 53.050 0.046 0.000 0.858 132 N CB 0.003 38.510 38.487 0.033 0.000 0.989 132 N HN 0.400 nan 8.380 nan 0.000 0.426 133 K N -0.249 120.124 120.400 -0.045 0.000 2.097 133 K HA -0.018 4.305 4.320 0.005 0.000 0.205 133 K C 2.021 178.573 176.600 -0.080 0.000 1.050 133 K CA 1.104 57.346 56.287 -0.076 0.000 0.938 133 K CB -0.157 32.258 32.500 -0.143 0.000 0.718 133 K HN 0.255 nan 8.250 nan 0.000 0.442 134 A N 1.438 124.185 122.820 -0.123 0.000 1.902 134 A HA -0.117 4.206 4.320 0.005 0.000 0.217 134 A C 2.093 179.719 177.584 0.070 0.000 1.181 134 A CA 1.201 53.190 52.037 -0.079 0.000 0.623 134 A CB -0.579 18.359 19.000 -0.103 0.000 0.818 134 A HN 0.150 nan 8.150 nan 0.000 0.443 135 L N -0.782 120.474 121.223 0.055 0.000 2.141 135 L HA -0.167 4.176 4.340 0.005 0.000 0.209 135 L C 2.549 179.527 176.870 0.179 0.000 1.094 135 L CA 1.319 56.221 54.840 0.103 0.000 0.763 135 L CB -0.544 41.560 42.059 0.074 0.000 0.908 135 L HN 0.482 nan 8.230 nan 0.000 0.437 136 E N 0.056 120.320 120.200 0.106 0.000 2.072 136 E HA -0.243 4.110 4.350 0.005 0.000 0.191 136 E C 2.112 178.772 176.600 0.099 0.000 0.985 136 E CA 0.970 57.419 56.400 0.082 0.000 0.801 136 E CB -0.128 29.596 29.700 0.040 0.000 0.750 136 E HN 0.243 nan 8.360 nan 0.000 0.452 137 L N 0.870 122.170 121.223 0.128 0.000 2.042 137 L HA -0.176 4.167 4.340 0.005 0.000 0.210 137 L C 2.135 179.139 176.870 0.223 0.000 1.076 137 L CA 1.550 56.497 54.840 0.177 0.000 0.749 137 L CB -0.611 41.589 42.059 0.234 0.000 0.893 137 L HN 0.083 nan 8.230 nan 0.000 0.432 138 F N 0.537 120.521 119.950 0.057 0.000 2.095 138 F HA -0.238 4.290 4.527 0.002 0.000 0.298 138 F C 2.529 178.282 175.800 -0.080 0.000 1.104 138 F CA 1.891 59.856 58.000 -0.057 0.000 1.232 138 F CB -0.359 38.594 39.000 -0.078 0.000 0.987 138 F HN 0.025 nan 8.300 nan 0.000 0.475 139 R N 0.349 120.791 120.500 -0.096 0.000 2.096 139 R HA -0.162 4.181 4.340 0.005 0.000 0.235 139 R C 2.393 178.560 176.300 -0.222 0.000 1.127 139 R CA 1.518 57.464 56.100 -0.258 0.000 0.968 139 R CB -0.558 29.691 30.300 -0.085 0.000 0.861 139 R HN 0.340 nan 8.270 nan 0.000 0.440 140 K N 0.894 121.239 120.400 -0.093 0.000 2.026 140 K HA -0.167 4.156 4.320 0.005 0.000 0.208 140 K C 1.297 177.858 176.600 -0.066 0.000 1.048 140 K CA 1.829 58.082 56.287 -0.058 0.000 0.929 140 K CB 0.047 32.550 32.500 0.005 0.000 0.713 140 K HN 0.012 nan 8.250 nan 0.000 0.439 141 D N 0.688 121.060 120.400 -0.047 0.000 2.178 141 D HA -0.109 4.534 4.640 0.005 0.000 0.202 141 D C 1.872 178.105 176.300 -0.112 0.000 0.974 141 D CA 0.784 54.774 54.000 -0.018 0.000 0.841 141 D CB 0.020 40.897 40.800 0.128 0.000 0.953 141 D HN 0.252 nan 8.370 nan 0.000 0.478 142 I N 0.789 121.192 120.570 -0.277 0.000 2.353 142 I HA -0.164 4.009 4.170 0.005 0.000 0.248 142 I C 2.297 178.261 176.117 -0.254 0.000 1.119 142 I CA 0.586 61.693 61.300 -0.321 0.000 1.417 142 I CB -0.362 37.269 38.000 -0.615 0.000 1.078 142 I HN -0.084 nan 8.210 nan 0.000 0.421 143 A N 0.973 123.627 122.820 -0.276 0.000 1.933 143 A HA -0.126 4.196 4.320 0.005 0.000 0.218 143 A C 2.557 180.131 177.584 -0.017 0.000 1.175 143 A CA 1.740 53.662 52.037 -0.192 0.000 0.628 143 A CB -0.603 18.302 19.000 -0.157 0.000 0.814 143 A HN 0.419 nan 8.150 nan 0.000 0.444 144 A N -0.365 122.447 122.820 -0.013 0.000 1.933 144 A HA -0.114 4.209 4.320 0.005 0.000 0.218 144 A C 2.029 179.652 177.584 0.066 0.000 1.175 144 A CA 2.082 54.136 52.037 0.028 0.000 0.628 144 A CB -0.313 18.699 19.000 0.019 0.000 0.814 144 A HN 0.379 nan 8.150 nan 0.000 0.444 145 K N -0.932 119.517 120.400 0.081 0.000 2.057 145 K HA -0.040 4.283 4.320 0.005 0.000 0.206 145 K C 1.653 178.359 176.600 0.177 0.000 1.050 145 K CA 1.230 57.582 56.287 0.109 0.000 0.935 145 K CB -0.753 31.805 32.500 0.098 0.000 0.715 145 K HN 0.529 nan 8.250 nan 0.000 0.439 146 Y N 1.477 121.772 120.300 -0.008 0.000 2.165 146 Y HA -0.202 4.352 4.550 0.007 0.000 0.286 146 Y C 2.275 178.228 175.900 0.089 0.000 1.155 146 Y CA 1.338 59.464 58.100 0.044 0.000 1.164 146 Y CB -0.341 38.131 38.460 0.020 0.000 0.978 146 Y HN 0.072 nan 8.280 nan 0.000 0.513 147 K N 0.399 120.917 120.400 0.198 0.000 2.057 147 K HA -0.222 4.101 4.320 0.005 0.000 0.206 147 K C 2.168 178.816 176.600 0.080 0.000 1.050 147 K CA 1.546 57.900 56.287 0.113 0.000 0.935 147 K CB -0.187 32.357 32.500 0.072 0.000 0.715 147 K HN 0.370 nan 8.250 nan 0.000 0.439 148 E N 0.678 120.924 120.200 0.077 0.000 2.058 148 E HA -0.202 4.151 4.350 0.005 0.000 0.194 148 E C 1.853 178.487 176.600 0.057 0.000 0.997 148 E CA 1.251 57.683 56.400 0.053 0.000 0.801 148 E CB -0.042 29.687 29.700 0.047 0.000 0.746 148 E HN 0.357 nan 8.360 nan 0.000 0.450 149 L N -0.695 120.585 121.223 0.095 0.000 2.552 149 L HA 0.082 4.425 4.340 0.005 0.000 0.227 149 L C 1.440 178.381 176.870 0.119 0.000 1.146 149 L CA 0.554 55.477 54.840 0.138 0.000 0.858 149 L CB 0.100 42.260 42.059 0.169 0.000 0.969 149 L HN 0.470 nan 8.230 nan 0.000 0.451 150 G N -1.199 107.630 108.800 0.047 0.000 2.131 150 G HA2 -0.316 3.647 3.960 0.005 0.000 0.223 150 G HA3 -0.316 3.647 3.960 0.005 0.000 0.223 150 G C 0.176 174.913 174.900 -0.272 0.000 0.990 150 G CA -0.106 44.924 45.100 -0.116 0.000 0.671 150 G HN 0.354 nan 8.290 nan 0.000 0.521 151 Y N -0.397 119.866 120.300 -0.063 0.000 2.467 151 Y HA 0.381 4.933 4.550 0.004 0.000 0.250 151 Y C 1.523 177.464 175.900 0.069 0.000 1.155 151 Y CA -0.000 58.056 58.100 -0.073 0.000 1.249 151 Y CB 0.498 38.779 38.460 -0.299 0.000 1.146 151 Y HN 0.328 nan 8.280 nan 0.000 0.524 152 Q N 1.958 121.876 119.800 0.197 0.000 2.586 152 Q HA 0.322 4.665 4.340 0.005 0.000 0.312 152 Q C 0.402 176.471 176.000 0.115 0.000 1.165 152 Q CA 1.319 57.222 55.803 0.167 0.000 1.065 152 Q CB -0.735 28.054 28.738 0.085 0.000 1.054 152 Q HN 0.578 nan 8.270 nan 0.000 0.408 153 G N 0.000 108.888 108.800 0.147 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 45.146 45.100 0.077 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925