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 1bz6_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 0.000 176.061 176.094 -0.055 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.837 31.823 0.024 0.000 1.184 2 L N 3.109 124.267 121.223 -0.108 0.000 2.350 2 L HA 0.677 4.984 4.340 -0.055 0.000 0.275 2 L C 0.947 177.750 176.870 -0.111 0.000 1.099 2 L CA 0.618 55.263 54.840 -0.325 0.000 0.808 2 L CB 1.754 43.182 42.059 -1.052 0.000 1.149 2 L HN 0.973 nan 8.230 nan 0.000 0.442 3 S N 0.676 116.315 115.700 -0.103 0.000 2.624 3 S HA 0.150 4.587 4.470 -0.055 0.000 0.263 3 S C 0.997 175.666 174.600 0.116 0.000 1.287 3 S CA -0.230 57.984 58.200 0.024 0.000 0.990 3 S CB 0.896 64.097 63.200 0.001 0.000 0.950 3 S HN 0.646 nan 8.310 nan 0.000 0.561 4 E N 1.563 121.868 120.200 0.174 0.000 2.118 4 E HA -0.044 4.273 4.350 -0.055 0.000 0.195 4 E C 2.003 178.700 176.600 0.162 0.000 0.992 4 E CA 1.931 58.463 56.400 0.220 0.000 0.804 4 E CB -1.178 28.605 29.700 0.138 0.000 0.741 4 E HN 0.846 nan 8.360 nan 0.000 0.458 5 G N 0.122 108.970 108.800 0.080 0.000 2.422 5 G HA2 -0.288 3.640 3.960 -0.055 0.000 0.218 5 G HA3 -0.288 3.640 3.960 -0.055 0.000 0.218 5 G C 1.440 176.358 174.900 0.030 0.000 1.146 5 G CA 0.863 45.990 45.100 0.046 0.000 0.769 5 G HN 0.375 nan 8.290 nan 0.000 0.547 6 E N -0.399 119.788 120.200 -0.023 0.000 2.047 6 E HA -0.125 4.192 4.350 -0.055 0.000 0.191 6 E C 2.210 178.762 176.600 -0.080 0.000 0.987 6 E CA 0.793 57.127 56.400 -0.110 0.000 0.799 6 E CB -0.212 29.344 29.700 -0.240 0.000 0.752 6 E HN 0.704 nan 8.360 nan 0.000 0.449 7 W N 1.553 122.868 121.300 0.024 0.000 2.363 7 W HA -0.188 4.438 4.660 -0.057 0.000 0.296 7 W C 2.454 179.001 176.519 0.046 0.000 1.212 7 W CA 0.780 58.143 57.345 0.030 0.000 1.260 7 W CB -0.048 29.426 29.460 0.023 0.000 1.131 7 W HN 0.126 nan 8.180 nan 0.000 0.530 8 Q N 0.150 120.107 119.800 0.262 0.000 2.084 8 Q HA -0.204 4.103 4.340 -0.055 0.000 0.202 8 Q C 2.180 178.286 176.000 0.178 0.000 0.978 8 Q CA 1.538 57.453 55.803 0.186 0.000 0.844 8 Q CB -0.623 28.183 28.738 0.114 0.000 0.898 8 Q HN 0.404 nan 8.270 nan 0.000 0.426 9 L N -0.224 121.077 121.223 0.131 0.000 2.046 9 L HA -0.197 4.110 4.340 -0.055 0.000 0.208 9 L C 2.358 179.354 176.870 0.210 0.000 1.077 9 L CA 0.804 55.724 54.840 0.133 0.000 0.747 9 L CB -0.503 41.591 42.059 0.058 0.000 0.896 9 L HN 0.100 nan 8.230 nan 0.000 0.432 10 V N 0.114 120.147 119.914 0.198 0.000 2.295 10 V HA -0.297 3.790 4.120 -0.055 0.000 0.246 10 V C 2.312 178.578 176.094 0.287 0.000 1.049 10 V CA 1.789 64.234 62.300 0.241 0.000 1.024 10 V CB -0.370 31.582 31.823 0.215 0.000 0.648 10 V HN 0.357 nan 8.190 nan 0.000 0.447 11 L N -0.906 120.486 121.223 0.282 0.000 2.240 11 L HA -0.114 4.193 4.340 -0.055 0.000 0.211 11 L C 2.501 179.512 176.870 0.234 0.000 1.106 11 L CA 1.350 56.344 54.840 0.256 0.000 0.793 11 L CB -0.692 41.485 42.059 0.198 0.000 0.927 11 L HN 0.456 nan 8.230 nan 0.000 0.446 12 H N -0.232 118.918 119.070 0.133 0.000 2.357 12 H HA -0.126 4.396 4.556 -0.056 0.000 0.301 12 H C 2.087 177.445 175.328 0.050 0.000 1.082 12 H CA 1.775 57.872 56.048 0.082 0.000 1.342 12 H CB 0.103 29.907 29.762 0.070 0.000 1.389 12 H HN -0.020 nan 8.280 nan 0.000 0.511 13 V N 0.012 119.988 119.914 0.104 0.000 2.453 13 V HA -0.207 3.880 4.120 -0.055 0.000 0.247 13 V C 2.275 178.285 176.094 -0.141 0.000 1.048 13 V CA 1.522 63.789 62.300 -0.055 0.000 1.049 13 V CB -0.615 31.288 31.823 0.132 0.000 0.672 13 V HN 0.643 nan 8.190 nan 0.000 0.457 14 W N 0.823 122.041 121.300 -0.137 0.000 2.374 14 W HA -0.205 4.424 4.660 -0.052 0.000 0.288 14 W C 2.394 178.796 176.519 -0.196 0.000 1.218 14 W CA 1.659 58.906 57.345 -0.163 0.000 1.245 14 W CB -0.104 29.311 29.460 -0.075 0.000 1.126 14 W HN 0.324 nan 8.180 nan 0.000 0.545 15 A N 0.865 123.639 122.820 -0.077 0.000 1.978 15 A HA -0.226 4.061 4.320 -0.055 0.000 0.220 15 A C 1.980 179.391 177.584 -0.289 0.000 1.170 15 A CA 1.678 53.623 52.037 -0.154 0.000 0.636 15 A CB -0.586 18.350 19.000 -0.107 0.000 0.810 15 A HN 0.123 nan 8.150 nan 0.000 0.448 16 K N -0.230 119.940 120.400 -0.382 0.000 2.097 16 K HA -0.024 4.264 4.320 -0.055 0.000 0.205 16 K C 1.937 178.240 176.600 -0.494 0.000 1.050 16 K CA 1.211 57.258 56.287 -0.401 0.000 0.938 16 K CB -1.013 31.188 32.500 -0.499 0.000 0.718 16 K HN 0.351 nan 8.250 nan 0.000 0.442 17 V N 2.264 121.700 119.914 -0.796 0.000 2.392 17 V HA -0.226 3.862 4.120 -0.055 0.000 0.249 17 V C 1.999 177.576 176.094 -0.861 0.000 1.059 17 V CA 1.767 63.335 62.300 -1.219 0.000 1.051 17 V CB -0.529 30.292 31.823 -1.671 0.000 0.658 17 V HN 0.389 nan 8.190 nan 0.000 0.455 18 E N 0.033 119.843 120.200 -0.649 0.000 2.409 18 E HA -0.078 4.240 4.350 -0.055 0.000 0.198 18 E C 2.153 178.625 176.600 -0.214 0.000 1.024 18 E CA 0.816 56.999 56.400 -0.363 0.000 0.861 18 E CB -0.204 29.353 29.700 -0.237 0.000 0.788 18 E HN 0.638 nan 8.360 nan 0.000 0.521 19 A N 1.289 123.992 122.820 -0.195 0.000 2.119 19 A HA -0.117 4.170 4.320 -0.055 0.000 0.217 19 A C 0.975 178.529 177.584 -0.050 0.000 1.153 19 A CA 0.982 52.963 52.037 -0.094 0.000 0.692 19 A CB 0.318 19.278 19.000 -0.066 0.000 0.799 19 A HN 0.089 nan 8.150 nan 0.000 0.458 20 D N -1.426 118.949 120.400 -0.041 0.000 2.823 20 D HA 0.266 4.873 4.640 -0.055 0.000 0.255 20 D C 0.660 177.005 176.300 0.074 0.000 1.257 20 D CA -0.204 53.822 54.000 0.043 0.000 0.803 20 D CB 0.211 41.074 40.800 0.105 0.000 1.384 20 D HN -0.117 nan 8.370 nan 0.000 0.541 21 V N 1.255 121.142 119.914 -0.045 0.000 2.343 21 V HA -0.159 3.929 4.120 -0.055 0.000 0.247 21 V C 2.598 178.687 176.094 -0.008 0.000 1.051 21 V CA 2.211 64.463 62.300 -0.080 0.000 1.036 21 V CB -0.653 31.121 31.823 -0.083 0.000 0.654 21 V HN 0.531 nan 8.190 nan 0.000 0.451 22 A N 0.519 123.338 122.820 -0.002 0.000 1.930 22 A HA -0.047 4.240 4.320 -0.055 0.000 0.217 22 A C 2.399 179.975 177.584 -0.013 0.000 1.175 22 A CA 1.864 53.897 52.037 -0.006 0.000 0.627 22 A CB -1.125 17.871 19.000 -0.006 0.000 0.815 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.321 107.473 108.800 -0.010 0.000 2.402 23 G HA2 -0.164 3.764 3.960 -0.055 0.000 0.216 23 G HA3 -0.164 3.764 3.960 -0.055 0.000 0.216 23 G C 1.358 176.198 174.900 -0.101 0.000 1.162 23 G CA 1.179 46.239 45.100 -0.066 0.000 0.777 23 G HN 0.670 nan 8.290 nan 0.000 0.539 24 H N 0.242 119.247 119.070 -0.109 0.000 2.353 24 H HA 0.024 4.547 4.556 -0.055 0.000 0.300 24 H C 2.825 178.088 175.328 -0.109 0.000 1.090 24 H CA 1.397 57.373 56.048 -0.120 0.000 1.327 24 H CB -0.357 29.301 29.762 -0.173 0.000 1.383 24 H HN 0.348 nan 8.280 nan 0.000 0.508 25 G N -0.092 108.721 108.800 0.022 0.000 2.418 25 G HA2 -0.302 3.625 3.960 -0.055 0.000 0.217 25 G HA3 -0.302 3.625 3.960 -0.055 0.000 0.217 25 G C 1.591 176.441 174.900 -0.084 0.000 1.158 25 G CA 0.723 45.804 45.100 -0.031 0.000 0.771 25 G HN 0.398 nan 8.290 nan 0.000 0.545 26 Q N -0.082 119.666 119.800 -0.086 0.000 2.050 26 Q HA -0.135 4.172 4.340 -0.055 0.000 0.202 26 Q C 2.114 178.032 176.000 -0.137 0.000 0.980 26 Q CA 1.607 57.339 55.803 -0.119 0.000 0.840 26 Q CB -0.058 28.623 28.738 -0.096 0.000 0.898 26 Q HN 0.333 nan 8.270 nan 0.000 0.424 27 D N 0.185 120.516 120.400 -0.115 0.000 2.144 27 D HA -0.144 4.463 4.640 -0.055 0.000 0.199 27 D C 1.822 178.058 176.300 -0.107 0.000 0.984 27 D CA 0.983 54.918 54.000 -0.109 0.000 0.834 27 D CB -0.147 40.584 40.800 -0.114 0.000 0.955 27 D HN 0.323 nan 8.370 nan 0.000 0.465 28 I N 0.328 120.841 120.570 -0.095 0.000 2.202 28 I HA -0.218 3.919 4.170 -0.055 0.000 0.242 28 I C 2.362 178.357 176.117 -0.204 0.000 1.091 28 I CA 0.699 61.946 61.300 -0.089 0.000 1.368 28 I CB -0.103 37.876 38.000 -0.034 0.000 1.058 28 I HN -0.027 nan 8.210 nan 0.000 0.410 29 L N 0.231 121.269 121.223 -0.308 0.000 2.093 29 L HA -0.199 4.108 4.340 -0.055 0.000 0.208 29 L C 2.500 178.902 176.870 -0.779 0.000 1.085 29 L CA 1.366 55.818 54.840 -0.646 0.000 0.755 29 L CB -0.429 41.231 42.059 -0.664 0.000 0.904 29 L HN 0.228 nan 8.230 nan 0.000 0.435 30 I N -0.380 119.955 120.570 -0.393 0.000 2.226 30 I HA -0.291 3.846 4.170 -0.055 0.000 0.245 30 I C 2.805 178.822 176.117 -0.168 0.000 1.100 30 I CA 0.962 62.132 61.300 -0.216 0.000 1.374 30 I CB -0.257 37.670 38.000 -0.122 0.000 1.057 30 I HN 0.225 nan 8.210 nan 0.000 0.413 31 R N 1.450 121.849 120.500 -0.168 0.000 2.081 31 R HA -0.202 4.105 4.340 -0.055 0.000 0.235 31 R C 2.159 178.380 176.300 -0.131 0.000 1.131 31 R CA 1.639 57.656 56.100 -0.139 0.000 0.960 31 R CB -0.861 29.371 30.300 -0.114 0.000 0.856 31 R HN 0.254 nan 8.270 nan 0.000 0.436 32 L N -0.283 120.839 121.223 -0.169 0.000 1.989 32 L HA -0.100 4.207 4.340 -0.055 0.000 0.211 32 L C 1.860 178.750 176.870 0.032 0.000 1.071 32 L CA 1.852 56.641 54.840 -0.085 0.000 0.749 32 L CB -0.699 41.256 42.059 -0.174 0.000 0.890 32 L HN 0.159 nan 8.230 nan 0.000 0.431 33 F N 0.048 119.978 119.950 -0.034 0.000 2.186 33 F HA -0.101 4.392 4.527 -0.057 0.000 0.299 33 F C 2.393 178.150 175.800 -0.072 0.000 1.090 33 F CA 0.897 58.872 58.000 -0.042 0.000 1.307 33 F CB -1.031 37.925 39.000 -0.073 0.000 1.019 33 F HN 0.105 nan 8.300 nan 0.000 0.489 34 K N 0.207 120.654 120.400 0.078 0.000 2.103 34 K HA -0.047 4.240 4.320 -0.055 0.000 0.204 34 K C 2.179 178.716 176.600 -0.106 0.000 1.052 34 K CA 1.453 57.728 56.287 -0.020 0.000 0.945 34 K CB -0.692 31.781 32.500 -0.045 0.000 0.722 34 K HN 0.341 nan 8.250 nan 0.000 0.443 35 S N 0.006 115.607 115.700 -0.165 0.000 2.414 35 S HA -0.057 4.381 4.470 -0.055 0.000 0.227 35 S C 0.834 175.071 174.600 -0.605 0.000 1.022 35 S CA 0.493 58.478 58.200 -0.358 0.000 0.958 35 S CB -0.167 62.805 63.200 -0.379 0.000 0.797 35 S HN 0.226 nan 8.310 nan 0.000 0.493 36 H N 1.240 120.198 119.070 -0.187 0.000 2.488 36 H HA 0.339 4.867 4.556 -0.047 0.000 0.237 36 H C -2.476 172.800 175.328 -0.087 0.000 1.395 36 H CA -1.706 54.195 56.048 -0.245 0.000 1.491 36 H CB 1.401 30.870 29.762 -0.488 0.000 1.567 36 H HN 0.234 nan 8.280 nan 0.000 0.508 37 P HA -0.167 nan 4.420 nan 0.000 0.222 37 P C 1.696 179.025 177.300 0.048 0.000 1.147 37 P CA 0.931 64.052 63.100 0.035 0.000 0.790 37 P CB 0.434 32.135 31.700 0.002 0.000 0.780 38 E N 0.204 120.440 120.200 0.059 0.000 2.209 38 E HA -0.192 4.125 4.350 -0.055 0.000 0.196 38 E C 1.428 178.064 176.600 0.059 0.000 0.993 38 E CA 2.111 58.561 56.400 0.083 0.000 0.819 38 E CB -1.735 28.055 29.700 0.149 0.000 0.745 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.429 114.117 114.554 -0.013 0.000 2.867 39 T HA -0.100 4.218 4.350 -0.055 0.000 0.268 39 T C 1.984 176.862 174.700 0.297 0.000 1.057 39 T CA 0.952 63.092 62.100 0.066 0.000 1.136 39 T CB -0.381 68.572 68.868 0.141 0.000 0.874 39 T HN 0.127 nan 8.240 nan 0.000 0.466 40 L N 1.563 122.850 121.223 0.107 0.000 2.131 40 L HA 0.016 4.323 4.340 -0.055 0.000 0.210 40 L C 2.354 179.245 176.870 0.035 0.000 1.092 40 L CA 1.728 56.442 54.840 -0.211 0.000 0.759 40 L CB -0.772 41.019 42.059 -0.448 0.000 0.903 40 L HN 0.154 nan 8.230 nan 0.000 0.435 41 E N -0.210 120.035 120.200 0.074 0.000 2.333 41 E HA -0.163 4.154 4.350 -0.055 0.000 0.198 41 E C 1.781 178.441 176.600 0.100 0.000 1.007 41 E CA 0.510 56.960 56.400 0.083 0.000 0.845 41 E CB -0.177 29.575 29.700 0.086 0.000 0.766 41 E HN 0.486 nan 8.360 nan 0.000 0.507 42 K N -0.020 120.459 120.400 0.131 0.000 2.432 42 K HA 0.036 4.323 4.320 -0.055 0.000 0.196 42 K C 0.158 176.661 176.600 -0.162 0.000 1.038 42 K CA 0.150 56.438 56.287 0.001 0.000 0.986 42 K CB -0.030 32.461 32.500 -0.014 0.000 0.782 42 K HN 0.074 nan 8.250 nan 0.000 0.485 43 F N 1.480 121.442 119.950 0.019 0.000 2.293 43 F HA 0.140 4.633 4.527 -0.055 0.000 0.370 43 F C 0.982 176.718 175.800 -0.107 0.000 1.090 43 F CA -0.740 57.230 58.000 -0.050 0.000 1.133 43 F CB 1.097 40.137 39.000 0.067 0.000 1.360 43 F HN -0.157 nan 8.300 nan 0.000 0.489 44 D N 1.032 121.439 120.400 0.012 0.000 2.190 44 D HA -0.203 4.404 4.640 -0.055 0.000 0.200 44 D C 2.298 178.568 176.300 -0.051 0.000 0.992 44 D CA 1.199 55.192 54.000 -0.013 0.000 0.854 44 D CB -0.032 40.746 40.800 -0.036 0.000 0.936 44 D HN 0.454 nan 8.370 nan 0.000 0.462 45 R N -0.793 119.588 120.500 -0.198 0.000 2.120 45 R HA -0.107 4.200 4.340 -0.055 0.000 0.234 45 R C 0.895 176.978 176.300 -0.361 0.000 1.123 45 R CA 1.066 56.905 56.100 -0.435 0.000 0.975 45 R CB -0.002 29.791 30.300 -0.845 0.000 0.866 45 R HN 0.143 nan 8.270 nan 0.000 0.446 46 F N -0.383 119.621 119.950 0.089 0.000 2.746 46 F HA 0.202 4.695 4.527 -0.057 0.000 0.320 46 F C 1.232 176.898 175.800 -0.224 0.000 1.097 46 F CA -0.331 57.606 58.000 -0.105 0.000 1.195 46 F CB 0.399 39.236 39.000 -0.272 0.000 1.056 46 F HN -0.032 nan 8.300 nan 0.000 0.562 47 K N 0.761 121.205 120.400 0.073 0.000 2.525 47 K HA -0.083 4.204 4.320 -0.055 0.000 0.192 47 K C 1.479 178.083 176.600 0.006 0.000 1.029 47 K CA 1.146 57.430 56.287 -0.006 0.000 1.029 47 K CB -0.695 31.823 32.500 0.030 0.000 0.814 47 K HN 0.376 nan 8.250 nan 0.000 0.503 48 H N 0.859 119.935 119.070 0.011 0.000 2.546 48 H HA 0.092 4.615 4.556 -0.055 0.000 0.277 48 H C 0.276 175.610 175.328 0.010 0.000 1.004 48 H CA -0.056 55.998 56.048 0.010 0.000 1.231 48 H CB -0.448 29.323 29.762 0.015 0.000 1.382 48 H HN 0.128 nan 8.280 nan 0.000 0.580 49 L N 1.967 122.899 121.223 -0.483 0.000 2.319 49 L HA 0.126 4.433 4.340 -0.055 0.000 0.280 49 L C 1.133 177.911 176.870 -0.153 0.000 1.099 49 L CA -0.207 54.438 54.840 -0.325 0.000 0.828 49 L CB 1.188 43.041 42.059 -0.343 0.000 1.150 49 L HN 0.064 nan 8.230 nan 0.000 0.442 50 K N 0.929 121.279 120.400 -0.082 0.000 2.286 50 K HA 0.125 4.412 4.320 -0.055 0.000 0.203 50 K C 0.766 177.341 176.600 -0.042 0.000 1.078 50 K CA 0.490 56.746 56.287 -0.052 0.000 0.957 50 K CB 0.583 33.068 32.500 -0.025 0.000 1.018 50 K HN 0.742 nan 8.250 nan 0.000 0.484 51 T N -1.034 113.500 114.554 -0.035 0.000 2.934 51 T HA 0.201 4.518 4.350 -0.055 0.000 0.283 51 T C 1.086 175.770 174.700 -0.028 0.000 1.005 51 T CA -0.623 61.462 62.100 -0.026 0.000 1.041 51 T CB 2.496 71.353 68.868 -0.018 0.000 1.042 51 T HN 0.143 nan 8.240 nan 0.000 0.505 52 E N 0.887 121.072 120.200 -0.024 0.000 2.077 52 E HA -0.146 4.171 4.350 -0.055 0.000 0.193 52 E C 2.272 178.856 176.600 -0.028 0.000 0.989 52 E CA 1.253 57.637 56.400 -0.026 0.000 0.800 52 E CB -0.542 29.141 29.700 -0.029 0.000 0.746 52 E HN 0.825 nan 8.360 nan 0.000 0.452 53 A N 0.945 123.751 122.820 -0.023 0.000 1.933 53 A HA -0.239 4.048 4.320 -0.055 0.000 0.218 53 A C 1.905 179.479 177.584 -0.017 0.000 1.175 53 A CA 1.724 53.749 52.037 -0.020 0.000 0.628 53 A CB -0.503 18.488 19.000 -0.014 0.000 0.814 53 A HN 0.336 nan 8.150 nan 0.000 0.444 54 E N -0.636 119.554 120.200 -0.017 0.000 2.077 54 E HA -0.180 4.137 4.350 -0.055 0.000 0.193 54 E C 2.101 178.685 176.600 -0.028 0.000 0.989 54 E CA 1.495 57.886 56.400 -0.014 0.000 0.800 54 E CB -0.279 29.410 29.700 -0.020 0.000 0.746 54 E HN 0.672 nan 8.360 nan 0.000 0.452 55 M N 0.561 120.135 119.600 -0.043 0.000 2.117 55 M HA -0.179 4.268 4.480 -0.055 0.000 0.262 55 M C 2.123 178.390 176.300 -0.055 0.000 1.065 55 M CA 1.479 56.745 55.300 -0.057 0.000 1.114 55 M CB -0.192 32.386 32.600 -0.036 0.000 1.361 55 M HN -0.063 nan 8.290 nan 0.000 0.408 56 K N 0.179 120.553 120.400 -0.043 0.000 2.209 56 K HA -0.050 4.237 4.320 -0.055 0.000 0.204 56 K C 1.865 178.449 176.600 -0.027 0.000 1.048 56 K CA 1.261 57.523 56.287 -0.042 0.000 0.940 56 K CB -0.137 32.340 32.500 -0.039 0.000 0.729 56 K HN 0.302 nan 8.250 nan 0.000 0.451 57 A N 0.822 123.634 122.820 -0.014 0.000 2.178 57 A HA 0.006 4.293 4.320 -0.055 0.000 0.211 57 A C 1.057 178.651 177.584 0.018 0.000 1.157 57 A CA 0.107 52.145 52.037 0.002 0.000 0.780 57 A CB 0.151 19.157 19.000 0.010 0.000 0.828 57 A HN 0.129 nan 8.150 nan 0.000 0.476 58 S N 0.022 115.732 115.700 0.017 0.000 2.448 58 S HA 0.219 4.656 4.470 -0.055 0.000 0.279 58 S C 0.917 175.545 174.600 0.048 0.000 1.195 58 S CA -0.186 58.046 58.200 0.053 0.000 1.051 58 S CB 0.798 64.034 63.200 0.060 0.000 0.948 58 S HN 0.432 nan 8.310 nan 0.000 0.493 59 E N 3.876 124.117 120.200 0.068 0.000 2.106 59 E HA -0.103 4.214 4.350 -0.055 0.000 0.192 59 E C 1.298 177.960 176.600 0.102 0.000 0.984 59 E CA 1.568 58.007 56.400 0.065 0.000 0.806 59 E CB -0.139 29.596 29.700 0.059 0.000 0.750 59 E HN 0.832 nan 8.360 nan 0.000 0.458 60 D N -0.897 119.599 120.400 0.160 0.000 2.144 60 D HA -0.151 4.456 4.640 -0.055 0.000 0.199 60 D C 1.794 178.290 176.300 0.327 0.000 0.984 60 D CA 0.774 54.927 54.000 0.256 0.000 0.834 60 D CB -0.107 40.878 40.800 0.309 0.000 0.955 60 D HN 0.234 nan 8.370 nan 0.000 0.465 61 L N 0.807 122.126 121.223 0.160 0.000 2.046 61 L HA -0.081 4.226 4.340 -0.055 0.000 0.208 61 L C 1.970 178.790 176.870 -0.084 0.000 1.077 61 L CA 1.748 56.443 54.840 -0.243 0.000 0.747 61 L CB -0.395 41.392 42.059 -0.454 0.000 0.896 61 L HN -0.089 nan 8.230 nan 0.000 0.432 62 K N -0.543 119.844 120.400 -0.021 0.000 2.063 62 K HA -0.208 4.079 4.320 -0.055 0.000 0.208 62 K C 2.140 178.763 176.600 0.038 0.000 1.048 62 K CA 1.714 57.996 56.287 -0.009 0.000 0.928 62 K CB -0.163 32.337 32.500 -0.001 0.000 0.713 62 K HN 0.323 nan 8.250 nan 0.000 0.442 63 K N -0.195 120.262 120.400 0.095 0.000 2.032 63 K HA -0.212 4.075 4.320 -0.055 0.000 0.209 63 K C 2.161 178.855 176.600 0.157 0.000 1.048 63 K CA 1.603 57.962 56.287 0.121 0.000 0.927 63 K CB -0.241 32.351 32.500 0.153 0.000 0.712 63 K HN 0.210 nan 8.250 nan 0.000 0.441 64 H N -0.041 119.116 119.070 0.144 0.000 2.423 64 H HA -0.019 4.503 4.556 -0.056 0.000 0.297 64 H C 1.895 177.282 175.328 0.098 0.000 1.075 64 H CA 1.599 57.755 56.048 0.180 0.000 1.342 64 H CB -0.343 29.628 29.762 0.349 0.000 1.395 64 H HN 0.272 nan 8.280 nan 0.000 0.530 65 G N -0.325 108.464 108.800 -0.018 0.000 2.422 65 G HA2 -0.217 3.711 3.960 -0.055 0.000 0.218 65 G HA3 -0.217 3.711 3.960 -0.055 0.000 0.218 65 G C 1.791 176.653 174.900 -0.063 0.000 1.146 65 G CA 1.082 46.134 45.100 -0.079 0.000 0.769 65 G HN 0.373 nan 8.290 nan 0.000 0.547 66 V N 0.860 120.758 119.914 -0.027 0.000 2.343 66 V HA -0.180 3.907 4.120 -0.055 0.000 0.247 66 V C 3.128 179.214 176.094 -0.014 0.000 1.051 66 V CA 2.313 64.608 62.300 -0.008 0.000 1.036 66 V CB -0.948 30.884 31.823 0.013 0.000 0.654 66 V HN 0.371 nan 8.190 nan 0.000 0.451 67 T N 0.146 114.675 114.554 -0.041 0.000 2.684 67 T HA -0.190 4.127 4.350 -0.055 0.000 0.267 67 T C 1.953 176.614 174.700 -0.064 0.000 1.036 67 T CA 1.818 63.894 62.100 -0.041 0.000 1.148 67 T CB -0.270 68.576 68.868 -0.035 0.000 0.863 67 T HN 0.278 nan 8.240 nan 0.000 0.436 68 V N 1.401 121.219 119.914 -0.160 0.000 2.295 68 V HA -0.114 3.973 4.120 -0.055 0.000 0.246 68 V C 2.492 178.595 176.094 0.015 0.000 1.049 68 V CA 1.551 63.809 62.300 -0.070 0.000 1.024 68 V CB -0.621 31.152 31.823 -0.083 0.000 0.648 68 V HN 0.443 nan 8.190 nan 0.000 0.447 69 L N 0.405 121.654 121.223 0.044 0.000 2.156 69 L HA -0.125 4.183 4.340 -0.055 0.000 0.208 69 L C 2.828 179.820 176.870 0.203 0.000 1.095 69 L CA 1.851 56.792 54.840 0.168 0.000 0.770 69 L CB -1.050 41.082 42.059 0.121 0.000 0.914 69 L HN 0.617 nan 8.230 nan 0.000 0.439 70 T N -2.353 112.266 114.554 0.107 0.000 2.746 70 T HA -0.149 4.168 4.350 -0.055 0.000 0.267 70 T C 1.966 176.708 174.700 0.070 0.000 1.039 70 T CA 1.037 63.197 62.100 0.099 0.000 1.142 70 T CB -0.332 68.574 68.868 0.063 0.000 0.866 70 T HN 0.286 nan 8.240 nan 0.000 0.444 71 A N 1.472 124.320 122.820 0.046 0.000 1.898 71 A HA 0.166 4.453 4.320 -0.055 0.000 0.216 71 A C 2.351 179.913 177.584 -0.036 0.000 1.181 71 A CA 1.523 53.574 52.037 0.024 0.000 0.620 71 A CB -0.950 18.077 19.000 0.045 0.000 0.819 71 A HN 0.469 nan 8.150 nan 0.000 0.442 72 L N 0.189 121.366 121.223 -0.076 0.000 2.046 72 L HA -0.009 4.298 4.340 -0.055 0.000 0.208 72 L C 2.391 179.031 176.870 -0.384 0.000 1.077 72 L CA 2.252 56.933 54.840 -0.266 0.000 0.747 72 L CB -1.060 40.823 42.059 -0.293 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.119 107.537 108.800 -0.241 0.000 2.422 73 G HA2 -0.260 3.667 3.960 -0.055 0.000 0.218 73 G HA3 -0.260 3.667 3.960 -0.055 0.000 0.218 73 G C 1.603 176.370 174.900 -0.222 0.000 1.146 73 G CA 0.778 45.668 45.100 -0.349 0.000 0.769 73 G HN 0.625 nan 8.290 nan 0.000 0.547 74 A N 0.539 123.304 122.820 -0.091 0.000 1.933 74 A HA 0.076 4.363 4.320 -0.055 0.000 0.218 74 A C 2.384 179.922 177.584 -0.077 0.000 1.175 74 A CA 1.203 53.205 52.037 -0.057 0.000 0.628 74 A CB -0.293 18.701 19.000 -0.011 0.000 0.814 74 A HN 0.390 nan 8.150 nan 0.000 0.444 75 I N -0.446 120.063 120.570 -0.101 0.000 2.202 75 I HA -0.227 3.910 4.170 -0.055 0.000 0.242 75 I C 2.322 178.391 176.117 -0.079 0.000 1.091 75 I CA 1.034 62.301 61.300 -0.056 0.000 1.368 75 I CB -0.285 37.668 38.000 -0.078 0.000 1.058 75 I HN 0.274 nan 8.210 nan 0.000 0.410 76 L N 0.403 121.493 121.223 -0.221 0.000 2.083 76 L HA -0.215 4.092 4.340 -0.055 0.000 0.209 76 L C 2.273 179.006 176.870 -0.228 0.000 1.083 76 L CA 1.449 56.172 54.840 -0.195 0.000 0.752 76 L CB -0.559 41.255 42.059 -0.409 0.000 0.899 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 K N -0.265 120.007 120.400 -0.213 0.000 2.439 77 K HA -0.076 4.211 4.320 -0.055 0.000 0.197 77 K C 1.623 178.101 176.600 -0.203 0.000 1.041 77 K CA 0.446 56.628 56.287 -0.175 0.000 0.970 77 K CB 0.137 32.578 32.500 -0.100 0.000 0.773 77 K HN 0.110 nan 8.250 nan 0.000 0.479 78 K N 0.805 121.090 120.400 -0.192 0.000 2.459 78 K HA 0.026 4.313 4.320 -0.055 0.000 0.193 78 K C -0.036 176.371 176.600 -0.322 0.000 1.030 78 K CA 0.300 56.488 56.287 -0.165 0.000 1.026 78 K CB 0.187 32.666 32.500 -0.036 0.000 0.809 78 K HN 0.073 nan 8.250 nan 0.000 0.504 79 K N 0.101 120.059 120.400 -0.736 0.000 3.148 79 K HA -0.251 4.036 4.320 -0.055 0.000 0.267 79 K C 0.666 176.754 176.600 -0.854 0.000 0.996 79 K CA 0.355 55.666 56.287 -1.628 0.000 0.737 79 K CB -1.937 29.714 32.500 -1.415 0.000 1.308 79 K HN 0.526 nan 8.250 nan 0.000 0.470 80 G N -0.325 108.196 108.800 -0.466 0.000 2.234 80 G HA2 -0.304 3.623 3.960 -0.055 0.000 0.235 80 G HA3 -0.304 3.623 3.960 -0.055 0.000 0.235 80 G C -0.058 174.340 174.900 -0.836 0.000 0.997 80 G CA 0.379 45.199 45.100 -0.468 0.000 0.623 80 G HN 0.583 nan 8.290 nan 0.000 0.514 81 H N 1.162 120.004 119.070 -0.380 0.000 2.638 81 H HA 0.440 4.966 4.556 -0.051 0.000 0.232 81 H C 1.317 176.558 175.328 -0.144 0.000 1.756 81 H CA 0.413 56.312 56.048 -0.248 0.000 1.234 81 H CB -0.515 29.148 29.762 -0.165 0.000 1.616 81 H HN 0.777 nan 8.280 nan 0.000 0.510 82 H N -1.224 117.859 119.070 0.022 0.000 2.528 82 H HA 0.225 4.747 4.556 -0.058 0.000 0.282 82 H C 0.732 176.077 175.328 0.028 0.000 1.097 82 H CA -0.210 55.851 56.048 0.021 0.000 1.121 82 H CB 0.649 30.425 29.762 0.023 0.000 1.590 82 H HN 0.302 nan 8.280 nan 0.000 0.553 83 E N 1.911 122.234 120.200 0.205 0.000 2.058 83 E HA -0.141 4.176 4.350 -0.055 0.000 0.194 83 E C 2.272 178.934 176.600 0.103 0.000 0.997 83 E CA 1.394 57.886 56.400 0.154 0.000 0.801 83 E CB 0.035 29.788 29.700 0.088 0.000 0.746 83 E HN 0.651 nan 8.360 nan 0.000 0.450 84 A N 0.858 123.728 122.820 0.083 0.000 1.969 84 A HA -0.160 4.127 4.320 -0.055 0.000 0.218 84 A C 1.806 179.425 177.584 0.058 0.000 1.169 84 A CA 1.396 53.468 52.037 0.058 0.000 0.635 84 A CB -0.182 18.846 19.000 0.045 0.000 0.810 84 A HN 0.074 nan 8.150 nan 0.000 0.445 85 E N -1.110 119.133 120.200 0.071 0.000 2.447 85 E HA 0.185 4.502 4.350 -0.055 0.000 0.195 85 E C 1.614 178.241 176.600 0.045 0.000 1.028 85 E CA 0.115 56.549 56.400 0.057 0.000 0.876 85 E CB 0.081 29.817 29.700 0.059 0.000 0.885 85 E HN 0.585 nan 8.360 nan 0.000 0.500 86 L N 0.234 121.479 121.223 0.036 0.000 2.316 86 L HA 0.109 4.417 4.340 -0.055 0.000 0.207 86 L C 2.124 178.992 176.870 -0.004 0.000 1.070 86 L CA 0.715 55.543 54.840 -0.020 0.000 0.820 86 L CB 0.055 42.052 42.059 -0.103 0.000 0.992 86 L HN -0.059 nan 8.230 nan 0.000 0.466 87 K N 0.321 120.736 120.400 0.024 0.000 2.032 87 K HA -0.172 4.116 4.320 -0.055 0.000 0.209 87 K C -0.722 175.894 176.600 0.027 0.000 1.048 87 K CA 1.922 58.224 56.287 0.024 0.000 0.927 87 K CB -0.942 31.576 32.500 0.030 0.000 0.712 87 K HN 0.239 nan 8.250 nan 0.000 0.441 88 P HA -0.143 nan 4.420 nan 0.000 0.217 88 P C 1.361 178.705 177.300 0.074 0.000 1.150 88 P CA 0.843 63.970 63.100 0.045 0.000 0.832 88 P CB 0.000 31.731 31.700 0.052 0.000 0.787 89 L N -0.216 121.054 121.223 0.080 0.000 2.027 89 L HA -0.071 4.236 4.340 -0.055 0.000 0.206 89 L C 2.284 179.229 176.870 0.125 0.000 1.074 89 L CA 2.035 56.942 54.840 0.112 0.000 0.745 89 L CB -1.479 40.595 42.059 0.025 0.000 0.898 89 L HN -0.119 nan 8.230 nan 0.000 0.433 90 A N -1.063 121.790 122.820 0.055 0.000 1.902 90 A HA -0.271 4.016 4.320 -0.055 0.000 0.217 90 A C 2.186 179.803 177.584 0.056 0.000 1.181 90 A CA 1.938 54.045 52.037 0.117 0.000 0.623 90 A CB -0.627 18.425 19.000 0.086 0.000 0.818 90 A HN 0.666 nan 8.150 nan 0.000 0.443 91 Q N 0.005 119.804 119.800 -0.002 0.000 2.050 91 Q HA -0.163 4.145 4.340 -0.055 0.000 0.202 91 Q C 2.536 178.450 176.000 -0.144 0.000 0.980 91 Q CA 2.078 57.825 55.803 -0.093 0.000 0.840 91 Q CB -0.317 28.388 28.738 -0.054 0.000 0.898 91 Q HN 0.865 nan 8.270 nan 0.000 0.424 92 S N -0.081 115.593 115.700 -0.043 0.000 2.368 92 S HA -0.182 4.256 4.470 -0.055 0.000 0.224 92 S C 1.587 176.028 174.600 -0.265 0.000 1.029 92 S CA 1.278 59.377 58.200 -0.168 0.000 0.988 92 S CB -0.419 62.749 63.200 -0.054 0.000 0.838 92 S HN 0.399 nan 8.310 nan 0.000 0.462 93 H N 1.750 120.783 119.070 -0.061 0.000 2.428 93 H HA 0.407 4.930 4.556 -0.055 0.000 0.296 93 H C 2.432 177.633 175.328 -0.211 0.000 1.062 93 H CA 1.098 57.173 56.048 0.046 0.000 1.350 93 H CB -0.553 29.337 29.762 0.213 0.000 1.403 93 H HN 0.582 nan 8.280 nan 0.000 0.533 94 A N -0.087 122.448 122.820 -0.475 0.000 1.855 94 A HA -0.125 4.162 4.320 -0.055 0.000 0.213 94 A C 2.405 179.337 177.584 -1.086 0.000 1.195 94 A CA 2.010 53.355 52.037 -1.153 0.000 0.610 94 A CB -0.770 17.254 19.000 -1.626 0.000 0.837 94 A HN 0.539 nan 8.150 nan 0.000 0.444 95 T N -3.565 110.513 114.554 -0.794 0.000 3.037 95 T HA 0.160 4.478 4.350 -0.055 0.000 0.252 95 T C 1.663 176.163 174.700 -0.333 0.000 1.073 95 T CA 1.223 62.981 62.100 -0.570 0.000 1.091 95 T CB 0.151 68.805 68.868 -0.356 0.000 0.935 95 T HN 0.435 nan 8.240 nan 0.000 0.488 96 K N -0.404 119.756 120.400 -0.399 0.000 2.273 96 K HA 0.112 4.399 4.320 -0.055 0.000 0.206 96 K C 2.105 178.496 176.600 -0.348 0.000 1.072 96 K CA 0.085 56.135 56.287 -0.395 0.000 0.953 96 K CB 0.215 32.380 32.500 -0.558 0.000 1.043 96 K HN 0.261 nan 8.250 nan 0.000 0.477 97 H N 1.210 120.144 119.070 -0.228 0.000 2.512 97 H HA 0.167 4.688 4.556 -0.057 0.000 0.279 97 H C -0.101 175.121 175.328 -0.176 0.000 0.999 97 H CA 0.600 56.503 56.048 -0.240 0.000 1.283 97 H CB 0.233 29.764 29.762 -0.385 0.000 1.421 97 H HN 0.151 nan 8.280 nan 0.000 0.554 98 K N 0.732 121.075 120.400 -0.094 0.000 3.393 98 K HA -0.121 4.166 4.320 -0.055 0.000 0.272 98 K C -0.912 175.668 176.600 -0.032 0.000 1.004 98 K CA 0.091 56.332 56.287 -0.076 0.000 0.764 98 K CB -1.138 31.345 32.500 -0.028 0.000 1.373 98 K HN 0.138 nan 8.250 nan 0.000 0.458 99 I N 1.725 122.305 120.570 0.016 0.000 2.312 99 I HA 0.226 4.363 4.170 -0.055 0.000 0.290 99 I C -1.684 174.463 176.117 0.049 0.000 1.008 99 I CA -2.776 58.558 61.300 0.056 0.000 1.226 99 I CB 0.336 38.483 38.000 0.245 0.000 1.371 99 I HN -0.005 nan 8.210 nan 0.000 0.468 100 P HA 0.199 nan 4.420 nan 0.000 0.272 100 P C 1.308 178.523 177.300 -0.143 0.000 1.223 100 P CA -0.397 62.603 63.100 -0.167 0.000 0.784 100 P CB 1.263 32.708 31.700 -0.425 0.000 0.923 101 I N 0.976 121.457 120.570 -0.148 0.000 2.315 101 I HA -0.241 3.896 4.170 -0.055 0.000 0.251 101 I C 2.072 178.062 176.117 -0.213 0.000 1.125 101 I CA 1.784 62.927 61.300 -0.260 0.000 1.392 101 I CB -1.134 36.688 38.000 -0.297 0.000 1.065 101 I HN 0.464 nan 8.210 nan 0.000 0.424 102 K N 0.907 121.166 120.400 -0.236 0.000 2.103 102 K HA -0.215 4.072 4.320 -0.055 0.000 0.207 102 K C 2.045 178.318 176.600 -0.544 0.000 1.048 102 K CA 1.562 57.626 56.287 -0.372 0.000 0.930 102 K CB -0.347 31.944 32.500 -0.348 0.000 0.716 102 K HN 0.171 nan 8.250 nan 0.000 0.444 103 Y N 0.489 120.517 120.300 -0.452 0.000 2.352 103 Y HA -0.027 4.489 4.550 -0.057 0.000 0.292 103 Y C 1.807 177.660 175.900 -0.079 0.000 1.136 103 Y CA 0.547 58.490 58.100 -0.262 0.000 1.227 103 Y CB -0.441 38.042 38.460 0.039 0.000 0.991 103 Y HN 0.007 nan 8.280 nan 0.000 0.545 104 L N -0.391 120.873 121.223 0.069 0.000 2.141 104 L HA -0.172 4.136 4.340 -0.055 0.000 0.209 104 L C 2.433 179.349 176.870 0.076 0.000 1.094 104 L CA 1.426 56.322 54.840 0.093 0.000 0.763 104 L CB -0.455 41.607 42.059 0.005 0.000 0.908 104 L HN 0.182 nan 8.230 nan 0.000 0.437 105 E N 0.471 120.646 120.200 -0.041 0.000 2.051 105 E HA -0.227 4.090 4.350 -0.055 0.000 0.192 105 E C 2.220 178.906 176.600 0.144 0.000 0.991 105 E CA 1.397 57.799 56.400 0.004 0.000 0.799 105 E CB 0.004 29.652 29.700 -0.087 0.000 0.748 105 E HN 0.309 nan 8.360 nan 0.000 0.449 106 F N 0.974 120.943 119.950 0.032 0.000 2.126 106 F HA -0.150 4.361 4.527 -0.028 0.000 0.299 106 F C 2.411 178.256 175.800 0.075 0.000 1.096 106 F CA 0.734 58.734 58.000 -0.000 0.000 1.255 106 F CB -0.856 38.025 39.000 -0.198 0.000 0.997 106 F HN 0.127 nan 8.300 nan 0.000 0.479 107 I N -0.885 119.853 120.570 0.280 0.000 2.439 107 I HA -0.249 3.888 4.170 -0.055 0.000 0.251 107 I C 2.229 178.444 176.117 0.163 0.000 1.139 107 I CA 0.854 62.273 61.300 0.197 0.000 1.438 107 I CB -0.204 37.911 38.000 0.193 0.000 1.085 107 I HN -0.001 nan 8.210 nan 0.000 0.427 108 S N 0.640 116.442 115.700 0.170 0.000 2.368 108 S HA -0.220 4.217 4.470 -0.055 0.000 0.225 108 S C 1.714 176.410 174.600 0.159 0.000 1.030 108 S CA 1.526 59.814 58.200 0.145 0.000 0.999 108 S CB -0.291 62.995 63.200 0.144 0.000 0.844 108 S HN 0.534 nan 8.310 nan 0.000 0.459 109 E N 1.272 121.582 120.200 0.183 0.000 2.110 109 E HA -0.101 4.216 4.350 -0.055 0.000 0.193 109 E C 2.361 179.065 176.600 0.173 0.000 0.988 109 E CA 0.992 57.501 56.400 0.183 0.000 0.804 109 E CB -0.257 29.564 29.700 0.203 0.000 0.745 109 E HN 0.520 nan 8.360 nan 0.000 0.458 110 A N 1.205 124.113 122.820 0.147 0.000 1.902 110 A HA -0.167 4.120 4.320 -0.055 0.000 0.217 110 A C 2.171 179.833 177.584 0.131 0.000 1.181 110 A CA 1.029 53.132 52.037 0.109 0.000 0.623 110 A CB -0.551 18.482 19.000 0.053 0.000 0.818 110 A HN 0.127 nan 8.150 nan 0.000 0.443 111 I N -0.352 120.293 120.570 0.124 0.000 2.179 111 I HA -0.274 3.863 4.170 -0.055 0.000 0.242 111 I C 2.312 178.504 176.117 0.124 0.000 1.088 111 I CA 1.430 62.801 61.300 0.118 0.000 1.357 111 I CB -0.332 37.743 38.000 0.126 0.000 1.051 111 I HN 0.301 nan 8.210 nan 0.000 0.409 112 I N -0.054 120.625 120.570 0.181 0.000 2.208 112 I HA -0.359 3.778 4.170 -0.055 0.000 0.245 112 I C 2.663 178.924 176.117 0.240 0.000 1.097 112 I CA 1.694 63.148 61.300 0.256 0.000 1.363 112 I CB -0.565 37.618 38.000 0.305 0.000 1.051 112 I HN 0.299 nan 8.210 nan 0.000 0.413 113 H N 0.484 119.630 119.070 0.128 0.000 2.321 113 H HA -0.148 4.374 4.556 -0.056 0.000 0.300 113 H C 2.161 177.535 175.328 0.076 0.000 1.087 113 H CA 2.086 58.193 56.048 0.099 0.000 1.319 113 H CB -0.038 29.753 29.762 0.048 0.000 1.379 113 H HN 0.038 nan 8.280 nan 0.000 0.501 114 V N 0.093 120.079 119.914 0.120 0.000 2.427 114 V HA -0.198 3.889 4.120 -0.055 0.000 0.248 114 V C 2.383 178.447 176.094 -0.050 0.000 1.051 114 V CA 1.390 63.703 62.300 0.022 0.000 1.048 114 V CB -0.522 31.325 31.823 0.041 0.000 0.666 114 V HN 0.316 nan 8.190 nan 0.000 0.456 115 L N -0.530 120.636 121.223 -0.095 0.000 2.083 115 L HA -0.168 4.139 4.340 -0.055 0.000 0.209 115 L C 2.475 179.205 176.870 -0.233 0.000 1.083 115 L CA 1.940 56.620 54.840 -0.266 0.000 0.752 115 L CB -1.100 40.482 42.059 -0.795 0.000 0.899 115 L HN 0.421 nan 8.230 nan 0.000 0.433 116 H N -1.487 117.497 119.070 -0.142 0.000 2.357 116 H HA -0.117 4.406 4.556 -0.055 0.000 0.301 116 H C 2.384 177.680 175.328 -0.054 0.000 1.082 116 H CA 1.657 57.773 56.048 0.113 0.000 1.342 116 H CB 0.277 30.136 29.762 0.162 0.000 1.389 116 H HN 0.341 nan 8.280 nan 0.000 0.511 117 S N 0.054 115.740 115.700 -0.022 0.000 2.383 117 S HA -0.077 4.360 4.470 -0.055 0.000 0.227 117 S C 2.225 176.696 174.600 -0.215 0.000 1.026 117 S CA 0.865 59.006 58.200 -0.098 0.000 0.981 117 S CB -0.013 63.096 63.200 -0.152 0.000 0.818 117 S HN 0.449 nan 8.310 nan 0.000 0.472 118 R N -0.555 119.727 120.500 -0.364 0.000 2.153 118 R HA 0.108 4.415 4.340 -0.055 0.000 0.218 118 R C 0.304 176.061 176.300 -0.906 0.000 1.072 118 R CA 0.916 56.569 56.100 -0.745 0.000 0.990 118 R CB 0.030 29.779 30.300 -0.918 0.000 0.889 118 R HN 0.518 nan 8.270 nan 0.000 0.452 119 H N -1.388 117.616 119.070 -0.110 0.000 2.616 119 H HA 0.204 4.726 4.556 -0.055 0.000 0.229 119 H C -2.164 173.096 175.328 -0.114 0.000 1.418 119 H CA -1.899 54.100 56.048 -0.082 0.000 1.248 119 H CB 1.096 30.821 29.762 -0.062 0.000 1.822 119 H HN -0.022 nan 8.280 nan 0.000 0.522 120 P HA -0.178 nan 4.420 nan 0.000 0.216 120 P C 1.948 179.186 177.300 -0.104 0.000 1.157 120 P CA 1.971 64.932 63.100 -0.232 0.000 0.880 120 P CB 0.035 31.666 31.700 -0.114 0.000 0.791 121 G N -1.205 107.586 108.800 -0.015 0.000 2.421 121 G HA2 -0.173 3.755 3.960 -0.055 0.000 0.217 121 G HA3 -0.173 3.755 3.960 -0.055 0.000 0.217 121 G C 1.227 176.163 174.900 0.061 0.000 1.143 121 G CA 0.669 45.781 45.100 0.021 0.000 0.784 121 G HN 0.209 nan 8.290 nan 0.000 0.541 122 D N -1.064 119.406 120.400 0.117 0.000 2.389 122 D HA 0.100 4.707 4.640 -0.055 0.000 0.206 122 D C -0.082 176.351 176.300 0.223 0.000 1.055 122 D CA -0.259 53.839 54.000 0.163 0.000 0.856 122 D CB 0.369 41.272 40.800 0.173 0.000 0.957 122 D HN 0.218 nan 8.370 nan 0.000 0.509 123 F N 1.649 121.608 119.950 0.016 0.000 2.883 123 F HA 0.409 4.901 4.527 -0.058 0.000 0.312 123 F C 1.005 176.795 175.800 -0.017 0.000 1.246 123 F CA -0.807 57.198 58.000 0.008 0.000 1.238 123 F CB 0.133 39.140 39.000 0.012 0.000 1.195 123 F HN -0.270 nan 8.300 nan 0.000 0.526 124 G N 0.361 109.116 108.800 -0.074 0.000 2.611 124 G HA2 0.327 4.254 3.960 -0.055 0.000 0.273 124 G HA3 0.327 4.254 3.960 -0.055 0.000 0.273 124 G C 1.062 175.844 174.900 -0.197 0.000 1.305 124 G CA 0.006 45.049 45.100 -0.095 0.000 1.010 124 G HN 0.497 nan 8.290 nan 0.000 0.509 125 A N -0.285 122.466 122.820 -0.115 0.000 1.933 125 A HA -0.072 4.215 4.320 -0.055 0.000 0.218 125 A C 2.061 179.553 177.584 -0.153 0.000 1.175 125 A CA 2.266 54.227 52.037 -0.127 0.000 0.628 125 A CB -0.558 18.405 19.000 -0.062 0.000 0.814 125 A HN 0.695 nan 8.150 nan 0.000 0.444 126 D N 0.745 121.073 120.400 -0.120 0.000 2.117 126 D HA -0.090 4.517 4.640 -0.055 0.000 0.197 126 D C 1.835 178.052 176.300 -0.139 0.000 0.987 126 D CA 1.664 55.601 54.000 -0.106 0.000 0.829 126 D CB -0.885 39.872 40.800 -0.071 0.000 0.961 126 D HN 0.387 nan 8.370 nan 0.000 0.460 127 A N 0.473 123.184 122.820 -0.182 0.000 1.930 127 A HA -0.189 4.099 4.320 -0.055 0.000 0.217 127 A C 2.305 179.655 177.584 -0.390 0.000 1.175 127 A CA 1.536 53.462 52.037 -0.185 0.000 0.627 127 A CB -0.684 18.265 19.000 -0.085 0.000 0.815 127 A HN 0.275 nan 8.150 nan 0.000 0.443 128 Q N -0.554 118.814 119.800 -0.719 0.000 2.061 128 Q HA -0.120 4.187 4.340 -0.055 0.000 0.204 128 Q C 2.214 178.094 176.000 -0.200 0.000 0.984 128 Q CA 1.423 56.842 55.803 -0.640 0.000 0.846 128 Q CB -0.513 27.934 28.738 -0.484 0.000 0.902 128 Q HN 0.665 nan 8.270 nan 0.000 0.421 129 G N 0.652 109.356 108.800 -0.161 0.000 2.418 129 G HA2 -0.248 3.679 3.960 -0.055 0.000 0.217 129 G HA3 -0.248 3.679 3.960 -0.055 0.000 0.217 129 G C 1.498 176.347 174.900 -0.086 0.000 1.158 129 G CA 0.887 45.932 45.100 -0.093 0.000 0.771 129 G HN 0.427 nan 8.290 nan 0.000 0.545 130 A N 0.214 122.974 122.820 -0.099 0.000 1.902 130 A HA 0.017 4.304 4.320 -0.055 0.000 0.217 130 A C 2.326 179.857 177.584 -0.088 0.000 1.181 130 A CA 2.235 54.202 52.037 -0.117 0.000 0.623 130 A CB -0.366 18.572 19.000 -0.103 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 M N 0.417 120.029 119.600 0.019 0.000 2.117 131 M HA -0.098 4.349 4.480 -0.055 0.000 0.262 131 M C 1.601 177.941 176.300 0.066 0.000 1.065 131 M CA 1.606 56.971 55.300 0.109 0.000 1.114 131 M CB -0.705 32.104 32.600 0.348 0.000 1.361 131 M HN 0.413 nan 8.290 nan 0.000 0.408 132 N N 0.233 118.965 118.700 0.054 0.000 2.104 132 N HA -0.213 4.494 4.740 -0.055 0.000 0.190 132 N C 1.748 177.260 175.510 0.002 0.000 1.024 132 N CA 1.507 54.583 53.050 0.043 0.000 0.853 132 N CB -0.317 38.190 38.487 0.032 0.000 1.008 132 N HN 0.470 nan 8.380 nan 0.000 0.424 133 K N 0.812 121.181 120.400 -0.051 0.000 2.057 133 K HA -0.031 4.256 4.320 -0.055 0.000 0.207 133 K C 1.976 178.515 176.600 -0.102 0.000 1.049 133 K CA 1.253 57.486 56.287 -0.090 0.000 0.931 133 K CB -0.074 32.334 32.500 -0.153 0.000 0.714 133 K HN 0.097 nan 8.250 nan 0.000 0.440 134 A N 0.915 123.648 122.820 -0.145 0.000 1.902 134 A HA -0.113 4.175 4.320 -0.055 0.000 0.217 134 A C 2.052 179.661 177.584 0.042 0.000 1.181 134 A CA 1.275 53.247 52.037 -0.108 0.000 0.623 134 A CB -0.546 18.378 19.000 -0.126 0.000 0.818 134 A HN 0.306 nan 8.150 nan 0.000 0.443 135 L N -0.905 120.340 121.223 0.038 0.000 2.156 135 L HA -0.131 4.176 4.340 -0.055 0.000 0.208 135 L C 2.505 179.468 176.870 0.155 0.000 1.095 135 L CA 1.113 56.009 54.840 0.094 0.000 0.770 135 L CB -0.530 41.570 42.059 0.068 0.000 0.914 135 L HN 0.461 nan 8.230 nan 0.000 0.439 136 E N 0.187 120.438 120.200 0.086 0.000 2.077 136 E HA -0.261 4.056 4.350 -0.055 0.000 0.193 136 E C 2.114 178.758 176.600 0.073 0.000 0.989 136 E CA 1.124 57.562 56.400 0.063 0.000 0.800 136 E CB -0.130 29.585 29.700 0.025 0.000 0.746 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.715 121.996 121.223 0.096 0.000 2.046 137 L HA -0.168 4.139 4.340 -0.055 0.000 0.208 137 L C 2.121 179.102 176.870 0.185 0.000 1.077 137 L CA 1.531 56.453 54.840 0.137 0.000 0.747 137 L CB -0.608 41.559 42.059 0.180 0.000 0.896 137 L HN 0.085 nan 8.230 nan 0.000 0.432 138 F N 0.567 120.532 119.950 0.025 0.000 2.065 138 F HA -0.261 4.240 4.527 -0.044 0.000 0.298 138 F C 2.554 178.297 175.800 -0.095 0.000 1.112 138 F CA 1.985 59.937 58.000 -0.081 0.000 1.212 138 F CB -0.362 38.584 39.000 -0.091 0.000 0.975 138 F HN 0.023 nan 8.300 nan 0.000 0.476 139 R N 0.326 120.776 120.500 -0.082 0.000 2.081 139 R HA -0.180 4.128 4.340 -0.055 0.000 0.235 139 R C 2.405 178.578 176.300 -0.211 0.000 1.131 139 R CA 1.664 57.625 56.100 -0.232 0.000 0.960 139 R CB -0.547 29.704 30.300 -0.081 0.000 0.856 139 R HN 0.346 nan 8.270 nan 0.000 0.436 140 K N 0.903 121.244 120.400 -0.097 0.000 2.057 140 K HA -0.180 4.107 4.320 -0.055 0.000 0.207 140 K C 1.169 177.720 176.600 -0.082 0.000 1.049 140 K CA 1.999 58.244 56.287 -0.071 0.000 0.931 140 K CB 0.043 32.533 32.500 -0.017 0.000 0.714 140 K HN 0.005 nan 8.250 nan 0.000 0.440 141 D N 0.680 121.036 120.400 -0.073 0.000 2.149 141 D HA -0.085 4.523 4.640 -0.055 0.000 0.201 141 D C 1.932 178.151 176.300 -0.136 0.000 0.972 141 D CA 0.609 54.580 54.000 -0.048 0.000 0.835 141 D CB 0.030 40.875 40.800 0.074 0.000 0.966 141 D HN 0.186 nan 8.370 nan 0.000 0.476 142 I N 1.235 121.629 120.570 -0.293 0.000 2.226 142 I HA -0.195 3.942 4.170 -0.055 0.000 0.245 142 I C 2.369 178.321 176.117 -0.276 0.000 1.100 142 I CA 0.727 61.823 61.300 -0.340 0.000 1.374 142 I CB -1.062 36.568 38.000 -0.616 0.000 1.057 142 I HN -0.108 nan 8.210 nan 0.000 0.413 143 A N 0.779 123.420 122.820 -0.298 0.000 1.933 143 A HA -0.130 4.157 4.320 -0.055 0.000 0.218 143 A C 2.556 180.114 177.584 -0.043 0.000 1.175 143 A CA 1.877 53.782 52.037 -0.220 0.000 0.628 143 A CB -0.675 18.219 19.000 -0.177 0.000 0.814 143 A HN 0.425 nan 8.150 nan 0.000 0.444 144 A N -0.195 122.605 122.820 -0.034 0.000 1.933 144 A HA -0.130 4.157 4.320 -0.055 0.000 0.218 144 A C 2.084 179.699 177.584 0.051 0.000 1.175 144 A CA 1.692 53.736 52.037 0.012 0.000 0.628 144 A CB -0.293 18.709 19.000 0.005 0.000 0.814 144 A HN 0.391 nan 8.150 nan 0.000 0.444 145 K N -1.037 119.400 120.400 0.062 0.000 2.057 145 K HA -0.100 4.187 4.320 -0.055 0.000 0.206 145 K C 1.801 178.507 176.600 0.176 0.000 1.050 145 K CA 1.187 57.533 56.287 0.097 0.000 0.935 145 K CB -0.690 31.857 32.500 0.079 0.000 0.715 145 K HN 0.561 nan 8.250 nan 0.000 0.439 146 Y N 2.020 122.311 120.300 -0.015 0.000 2.128 146 Y HA -0.206 4.332 4.550 -0.021 0.000 0.284 146 Y C 2.572 178.522 175.900 0.083 0.000 1.154 146 Y CA 1.209 59.331 58.100 0.037 0.000 1.149 146 Y CB -0.525 37.946 38.460 0.019 0.000 0.976 146 Y HN 0.097 nan 8.280 nan 0.000 0.505 147 K N 0.533 121.053 120.400 0.200 0.000 2.057 147 K HA -0.257 4.030 4.320 -0.055 0.000 0.207 147 K C 2.170 178.819 176.600 0.082 0.000 1.049 147 K CA 1.750 58.104 56.287 0.112 0.000 0.931 147 K CB -0.233 32.307 32.500 0.066 0.000 0.714 147 K HN 0.421 nan 8.250 nan 0.000 0.440 148 E N 0.627 120.874 120.200 0.078 0.000 2.070 148 E HA -0.212 4.105 4.350 -0.055 0.000 0.197 148 E C 1.847 178.483 176.600 0.060 0.000 1.004 148 E CA 1.376 57.809 56.400 0.055 0.000 0.805 148 E CB -0.070 29.659 29.700 0.049 0.000 0.744 148 E HN 0.381 nan 8.360 nan 0.000 0.451 149 L N -0.720 120.563 121.223 0.101 0.000 2.554 149 L HA 0.130 4.437 4.340 -0.055 0.000 0.226 149 L C 1.388 178.327 176.870 0.116 0.000 1.137 149 L CA 0.483 55.409 54.840 0.144 0.000 0.863 149 L CB 0.144 42.318 42.059 0.192 0.000 0.985 149 L HN 0.477 nan 8.230 nan 0.000 0.451 150 G N -0.984 107.845 108.800 0.049 0.000 2.140 150 G HA2 -0.311 3.616 3.960 -0.055 0.000 0.211 150 G HA3 -0.311 3.616 3.960 -0.055 0.000 0.211 150 G C 0.098 174.823 174.900 -0.292 0.000 1.013 150 G CA -0.129 44.896 45.100 -0.125 0.000 0.705 150 G HN 0.367 nan 8.290 nan 0.000 0.508 151 Y N -0.784 119.486 120.300 -0.049 0.000 2.500 151 Y HA 0.288 4.800 4.550 -0.064 0.000 0.246 151 Y C 2.304 178.254 175.900 0.082 0.000 1.146 151 Y CA 0.719 58.785 58.100 -0.056 0.000 1.230 151 Y CB 0.282 38.580 38.460 -0.271 0.000 1.214 151 Y HN 0.397 nan 8.280 nan 0.000 0.526 152 Q N 0.967 120.906 119.800 0.231 0.000 1.975 152 Q HA 0.149 4.456 4.340 -0.055 0.000 0.205 152 Q C 0.964 177.020 176.000 0.092 0.000 0.990 152 Q CA 1.826 57.734 55.803 0.175 0.000 0.845 152 Q CB -0.096 28.699 28.738 0.095 0.000 0.913 152 Q HN 0.487 nan 8.270 nan 0.000 0.420 153 G N 0.000 108.825 108.800 0.041 0.000 5.446 153 G HA2 0.000 3.927 3.960 -0.055 0.000 0.244 153 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 153 G CA 0.000 45.107 45.100 0.012 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925