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 1ylm_1_A DATA FIRST_RESID 2 DATA SEQUENCE YFVDRSKIEK TLGFFEHQLA LFDSQTDWQS EIGELALQRI GHLLIECILD DATA SEQUENCE TGNDXIDGFI XRDPGSYDDI XDILVDEKVV TEKEGDELKK LIAYRKTLVQ DATA SEQUENCE QYLLADSGEL YRLIKAHQTA LQDFPKRIRS YLETELGPVS AF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.641 175.900 -0.431 0.000 1.272 2 Y CA 0.000 57.938 58.100 -0.270 0.000 1.940 2 Y CB 0.000 38.322 38.460 -0.230 0.000 1.050 3 F N 2.963 123.007 119.950 0.156 0.000 2.325 3 F HA 0.661 5.188 4.527 -0.001 0.000 0.369 3 F C -0.220 175.659 175.800 0.131 0.000 1.095 3 F CA -1.054 57.102 58.000 0.259 0.000 1.082 3 F CB 1.093 40.115 39.000 0.037 0.000 1.289 3 F HN 0.101 nan 8.300 nan 0.000 0.462 4 V N 2.012 122.031 119.914 0.176 0.000 2.435 4 V HA 0.185 4.304 4.120 -0.001 0.000 0.290 4 V C -0.031 176.066 176.094 0.005 0.000 1.030 4 V CA -0.840 61.421 62.300 -0.065 0.000 0.881 4 V CB 1.809 33.432 31.823 -0.332 0.000 0.983 4 V HN 0.477 nan 8.190 nan 0.000 0.445 5 D N 3.456 123.866 120.400 0.016 0.000 2.671 5 D HA 0.054 4.693 4.640 -0.001 0.000 0.228 5 D C 1.386 177.675 176.300 -0.018 0.000 1.102 5 D CA 0.208 54.217 54.000 0.015 0.000 1.044 5 D CB 0.006 40.824 40.800 0.030 0.000 1.113 5 D HN 0.509 nan 8.370 nan 0.000 0.480 6 R N 0.491 120.957 120.500 -0.057 0.000 2.092 6 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 6 R C 1.814 178.093 176.300 -0.034 0.000 1.119 6 R CA 1.021 57.090 56.100 -0.050 0.000 0.970 6 R CB 0.228 30.475 30.300 -0.088 0.000 0.864 6 R HN 0.137 nan 8.270 nan 0.000 0.440 7 S N 0.843 116.518 115.700 -0.043 0.000 2.353 7 S HA -0.209 4.261 4.470 -0.001 0.000 0.222 7 S C 1.712 176.307 174.600 -0.008 0.000 1.035 7 S CA 1.687 59.872 58.200 -0.024 0.000 1.025 7 S CB -0.230 62.955 63.200 -0.025 0.000 0.902 7 S HN 0.373 nan 8.310 nan 0.000 0.440 8 K N 0.874 121.270 120.400 -0.007 0.000 2.032 8 K HA -0.071 4.248 4.320 -0.001 0.000 0.209 8 K C 2.028 178.632 176.600 0.006 0.000 1.048 8 K CA 1.392 57.677 56.287 -0.003 0.000 0.927 8 K CB -0.295 32.204 32.500 -0.002 0.000 0.712 8 K HN 0.307 nan 8.250 nan 0.000 0.441 9 I N 0.987 121.562 120.570 0.009 0.000 2.179 9 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 9 I C 2.168 178.298 176.117 0.023 0.000 1.088 9 I CA 1.537 62.846 61.300 0.016 0.000 1.357 9 I CB -0.209 37.799 38.000 0.013 0.000 1.051 9 I HN 0.280 nan 8.210 nan 0.000 0.409 10 E N 0.836 121.046 120.200 0.017 0.000 2.072 10 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 10 E C 2.022 178.654 176.600 0.053 0.000 0.982 10 E CA 0.690 57.106 56.400 0.028 0.000 0.803 10 E CB -0.007 29.702 29.700 0.014 0.000 0.755 10 E HN 0.388 nan 8.360 nan 0.000 0.453 11 K N 0.256 120.683 120.400 0.046 0.000 2.081 11 K HA -0.297 4.022 4.320 -0.001 0.000 0.222 11 K C 2.472 179.136 176.600 0.106 0.000 1.055 11 K CA 2.397 58.721 56.287 0.062 0.000 0.954 11 K CB -0.767 31.749 32.500 0.027 0.000 0.732 11 K HN 0.222 nan 8.250 nan 0.000 0.458 12 T N 0.235 114.840 114.554 0.085 0.000 2.904 12 T HA -0.024 4.325 4.350 -0.001 0.000 0.267 12 T C 1.882 176.733 174.700 0.251 0.000 1.059 12 T CA 0.679 62.862 62.100 0.138 0.000 1.137 12 T CB -0.154 68.751 68.868 0.062 0.000 0.879 12 T HN 0.152 nan 8.240 nan 0.000 0.467 13 L N 0.710 122.037 121.223 0.174 0.000 2.046 13 L HA 0.099 4.438 4.340 -0.001 0.000 0.208 13 L C 3.168 180.208 176.870 0.284 0.000 1.077 13 L CA 1.474 56.429 54.840 0.192 0.000 0.747 13 L CB -1.118 40.984 42.059 0.072 0.000 0.896 13 L HN 0.492 nan 8.230 nan 0.000 0.432 14 G N -0.347 108.588 108.800 0.225 0.000 2.421 14 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.216 14 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.216 14 G C 1.488 176.554 174.900 0.275 0.000 1.171 14 G CA 0.595 45.824 45.100 0.214 0.000 0.775 14 G HN 0.269 nan 8.290 nan 0.000 0.543 15 F N 0.748 120.791 119.950 0.154 0.000 2.069 15 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 15 F C 2.241 178.169 175.800 0.212 0.000 1.113 15 F CA 1.719 59.815 58.000 0.159 0.000 1.214 15 F CB -0.436 38.637 39.000 0.121 0.000 0.978 15 F HN 0.147 nan 8.300 nan 0.000 0.474 16 F N 1.457 121.573 119.950 0.276 0.000 2.063 16 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 16 F C 2.358 178.193 175.800 0.059 0.000 1.109 16 F CA 2.496 60.585 58.000 0.148 0.000 1.212 16 F CB -0.707 38.411 39.000 0.197 0.000 0.973 16 F HN 0.087 nan 8.300 nan 0.000 0.480 17 E N -1.328 119.028 120.200 0.260 0.000 2.110 17 E HA -0.304 4.046 4.350 -0.001 0.000 0.193 17 E C 2.053 178.653 176.600 -0.001 0.000 0.988 17 E CA 1.405 57.876 56.400 0.119 0.000 0.804 17 E CB -0.411 29.416 29.700 0.211 0.000 0.745 17 E HN 0.577 nan 8.360 nan 0.000 0.458 18 H N 0.916 119.938 119.070 -0.081 0.000 2.319 18 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 18 H C 2.065 177.279 175.328 -0.191 0.000 1.092 18 H CA 1.822 57.791 56.048 -0.131 0.000 1.302 18 H CB 0.183 29.847 29.762 -0.163 0.000 1.373 18 H HN 0.022 nan 8.280 nan 0.000 0.497 19 Q N -0.137 119.462 119.800 -0.335 0.000 2.119 19 Q HA -0.090 4.249 4.340 -0.001 0.000 0.201 19 Q C 2.514 178.345 176.000 -0.282 0.000 0.972 19 Q CA 0.851 56.440 55.803 -0.357 0.000 0.847 19 Q CB -0.797 27.722 28.738 -0.365 0.000 0.903 19 Q HN 0.408 nan 8.270 nan 0.000 0.433 20 L N 0.868 121.877 121.223 -0.357 0.000 2.046 20 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 20 L C 2.134 178.964 176.870 -0.067 0.000 1.077 20 L CA 2.009 56.696 54.840 -0.256 0.000 0.747 20 L CB -1.056 40.787 42.059 -0.361 0.000 0.896 20 L HN 0.171 nan 8.230 nan 0.000 0.432 21 A N -0.766 121.990 122.820 -0.107 0.000 1.908 21 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 21 A C 2.279 179.824 177.584 -0.065 0.000 1.181 21 A CA 2.056 54.051 52.037 -0.071 0.000 0.627 21 A CB -0.854 18.093 19.000 -0.088 0.000 0.818 21 A HN 0.496 nan 8.150 nan 0.000 0.445 22 L N -2.241 118.903 121.223 -0.131 0.000 2.093 22 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 22 L C 2.469 179.458 176.870 0.198 0.000 1.085 22 L CA 1.429 56.247 54.840 -0.036 0.000 0.755 22 L CB -0.533 41.458 42.059 -0.114 0.000 0.904 22 L HN 0.515 nan 8.230 nan 0.000 0.435 23 F N 1.422 121.384 119.950 0.021 0.000 2.126 23 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 23 F C 1.944 177.844 175.800 0.166 0.000 1.096 23 F CA 1.902 59.920 58.000 0.030 0.000 1.255 23 F CB -0.207 38.661 39.000 -0.219 0.000 0.997 23 F HN 0.083 nan 8.300 nan 0.000 0.479 24 D N 0.124 120.550 120.400 0.043 0.000 2.352 24 D HA 0.021 4.661 4.640 -0.001 0.000 0.232 24 D C 0.756 177.046 176.300 -0.016 0.000 1.055 24 D CA 0.448 54.426 54.000 -0.037 0.000 0.891 24 D CB -0.179 40.646 40.800 0.043 0.000 0.897 24 D HN 0.315 nan 8.370 nan 0.000 0.529 25 S N -0.757 114.961 115.700 0.030 0.000 2.669 25 S HA 0.160 4.629 4.470 -0.001 0.000 0.270 25 S C 0.271 174.830 174.600 -0.068 0.000 1.225 25 S CA -0.850 57.341 58.200 -0.015 0.000 0.991 25 S CB 1.010 64.192 63.200 -0.030 0.000 0.987 25 S HN 0.131 nan 8.310 nan 0.000 0.552 26 Q N 1.598 121.327 119.800 -0.118 0.000 2.844 26 Q HA 0.226 4.565 4.340 -0.001 0.000 0.235 26 Q C -0.676 175.147 176.000 -0.295 0.000 1.336 26 Q CA -0.013 55.690 55.803 -0.165 0.000 1.026 26 Q CB -0.516 28.153 28.738 -0.114 0.000 1.513 26 Q HN 0.562 nan 8.270 nan 0.000 0.577 27 T N 0.865 115.100 114.554 -0.532 0.000 2.823 27 T HA 0.048 4.397 4.350 -0.001 0.000 0.279 27 T C 0.060 174.286 174.700 -0.790 0.000 0.998 27 T CA -0.710 60.890 62.100 -0.833 0.000 0.994 27 T CB 1.083 69.030 68.868 -1.536 0.000 0.960 27 T HN 0.343 nan 8.240 nan 0.000 0.448 28 D N 1.721 121.825 120.400 -0.492 0.000 6.755 28 D HA -0.158 4.481 4.640 -0.001 0.000 0.179 28 D C 0.022 176.083 176.300 -0.398 0.000 1.247 28 D CA 0.556 54.318 54.000 -0.396 0.000 0.816 28 D CB -0.203 40.464 40.800 -0.221 0.000 1.460 28 D HN 0.661 nan 8.370 nan 0.000 0.805 29 W N 0.130 121.374 121.300 -0.093 0.000 3.077 29 W HA 0.010 4.669 4.660 -0.001 0.000 0.245 29 W C 2.052 178.537 176.519 -0.057 0.000 1.316 29 W CA -0.321 56.987 57.345 -0.062 0.000 1.537 29 W CB 0.230 29.645 29.460 -0.075 0.000 1.131 29 W HN 0.309 nan 8.180 nan 0.000 0.695 30 Q N 0.171 120.015 119.800 0.074 0.000 2.316 30 Q HA 0.025 4.364 4.340 -0.001 0.000 0.235 30 Q C 1.250 177.262 176.000 0.020 0.000 0.863 30 Q CA 0.484 56.312 55.803 0.043 0.000 0.939 30 Q CB 0.221 28.957 28.738 -0.002 0.000 1.108 30 Q HN 0.121 nan 8.270 nan 0.000 0.522 31 S N 2.110 117.808 115.700 -0.003 0.000 4.620 31 S HA -0.236 4.233 4.470 -0.001 0.000 0.552 31 S C 0.939 175.564 174.600 0.042 0.000 0.994 31 S CA 0.720 58.924 58.200 0.007 0.000 0.991 31 S CB 0.119 63.305 63.200 -0.022 0.000 1.522 31 S HN 0.386 nan 8.310 nan 0.000 0.402 32 E N 2.651 122.874 120.200 0.038 0.000 2.755 32 E HA -0.312 4.037 4.350 -0.001 0.000 0.241 32 E C 1.774 178.407 176.600 0.056 0.000 0.977 32 E CA 2.354 58.780 56.400 0.044 0.000 1.398 32 E CB -0.610 29.109 29.700 0.032 0.000 1.343 32 E HN 0.811 nan 8.360 nan 0.000 0.482 33 I N 0.525 121.119 120.570 0.041 0.000 2.252 33 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 33 I C 2.673 178.841 176.117 0.085 0.000 1.102 33 I CA 1.632 62.961 61.300 0.048 0.000 1.385 33 I CB -2.020 35.992 38.000 0.019 0.000 1.064 33 I HN 0.251 nan 8.210 nan 0.000 0.414 34 G N 0.658 109.505 108.800 0.077 0.000 2.440 34 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 34 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 34 G C 1.581 176.671 174.900 0.317 0.000 1.154 34 G CA 0.557 45.758 45.100 0.169 0.000 0.767 34 G HN 0.444 nan 8.290 nan 0.000 0.552 35 E N -0.017 120.305 120.200 0.205 0.000 2.077 35 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 35 E C 2.573 179.273 176.600 0.167 0.000 0.989 35 E CA 0.599 57.109 56.400 0.183 0.000 0.800 35 E CB -0.189 29.586 29.700 0.124 0.000 0.746 35 E HN 0.388 nan 8.360 nan 0.000 0.452 36 L N 0.511 121.820 121.223 0.143 0.000 2.056 36 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 36 L C 2.586 179.543 176.870 0.146 0.000 1.078 36 L CA 0.979 55.893 54.840 0.123 0.000 0.749 36 L CB -0.422 41.694 42.059 0.094 0.000 0.901 36 L HN 0.148 nan 8.230 nan 0.000 0.433 37 A N -0.178 122.757 122.820 0.192 0.000 1.902 37 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 37 A C 2.191 179.913 177.584 0.231 0.000 1.181 37 A CA 1.666 53.843 52.037 0.232 0.000 0.623 37 A CB -0.687 18.497 19.000 0.307 0.000 0.818 37 A HN 0.319 nan 8.150 nan 0.000 0.443 38 L N -0.127 121.240 121.223 0.240 0.000 2.093 38 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 38 L C 2.463 179.344 176.870 0.019 0.000 1.085 38 L CA 2.191 57.037 54.840 0.010 0.000 0.755 38 L CB -0.734 41.283 42.059 -0.069 0.000 0.904 38 L HN 0.509 nan 8.230 nan 0.000 0.435 39 Q N -1.057 118.795 119.800 0.086 0.000 2.096 39 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 39 Q C 2.344 178.417 176.000 0.121 0.000 0.982 39 Q CA 1.759 57.624 55.803 0.103 0.000 0.850 39 Q CB -0.226 28.585 28.738 0.122 0.000 0.901 39 Q HN 0.310 nan 8.270 nan 0.000 0.422 40 R N 1.069 121.642 120.500 0.122 0.000 2.081 40 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 40 R C 1.871 178.228 176.300 0.095 0.000 1.131 40 R CA 1.384 57.564 56.100 0.134 0.000 0.960 40 R CB -0.515 29.855 30.300 0.116 0.000 0.856 40 R HN 0.260 nan 8.270 nan 0.000 0.436 41 I N -0.209 120.387 120.570 0.044 0.000 2.127 41 I HA -0.229 3.941 4.170 -0.001 0.000 0.241 41 I C 2.303 178.384 176.117 -0.060 0.000 1.075 41 I CA 1.720 63.001 61.300 -0.032 0.000 1.334 41 I CB -0.832 37.125 38.000 -0.071 0.000 1.040 41 I HN 0.454 nan 8.210 nan 0.000 0.405 42 G N -0.486 108.280 108.800 -0.057 0.000 2.476 42 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.218 42 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.218 42 G C 1.552 176.497 174.900 0.075 0.000 1.164 42 G CA 1.357 46.426 45.100 -0.050 0.000 0.768 42 G HN 0.517 nan 8.290 nan 0.000 0.560 43 H N 0.203 119.281 119.070 0.013 0.000 2.290 43 H HA -0.008 4.547 4.556 -0.001 0.000 0.298 43 H C 2.689 178.041 175.328 0.040 0.000 1.087 43 H CA 1.162 57.227 56.048 0.028 0.000 1.291 43 H CB -0.074 29.711 29.762 0.039 0.000 1.369 43 H HN 0.302 nan 8.280 nan 0.000 0.492 44 L N 0.488 121.741 121.223 0.049 0.000 2.046 44 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 44 L C 2.790 179.739 176.870 0.132 0.000 1.077 44 L CA 0.841 55.718 54.840 0.061 0.000 0.747 44 L CB -0.420 41.735 42.059 0.161 0.000 0.896 44 L HN 0.353 nan 8.230 nan 0.000 0.432 45 L N -0.348 120.914 121.223 0.064 0.000 2.012 45 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 45 L C 2.540 179.510 176.870 0.167 0.000 1.073 45 L CA 1.540 56.447 54.840 0.112 0.000 0.748 45 L CB -0.499 41.503 42.059 -0.095 0.000 0.891 45 L HN 0.219 nan 8.230 nan 0.000 0.431 46 I N -0.584 120.029 120.570 0.071 0.000 2.127 46 I HA -0.260 3.910 4.170 -0.001 0.000 0.241 46 I C 2.667 178.788 176.117 0.006 0.000 1.075 46 I CA 1.122 62.434 61.300 0.021 0.000 1.334 46 I CB -0.345 37.673 38.000 0.030 0.000 1.040 46 I HN 0.262 nan 8.210 nan 0.000 0.405 47 E N 0.338 120.564 120.200 0.044 0.000 2.077 47 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 47 E C 2.379 178.992 176.600 0.023 0.000 0.989 47 E CA 1.278 57.683 56.400 0.008 0.000 0.800 47 E CB -0.713 28.966 29.700 -0.036 0.000 0.746 47 E HN 0.525 nan 8.360 nan 0.000 0.452 48 C N 0.519 119.879 119.300 0.100 0.000 2.429 48 C HA -0.090 4.370 4.460 -0.001 0.000 0.277 48 C C 2.785 177.794 174.990 0.033 0.000 1.262 48 C CA 0.305 59.407 59.018 0.140 0.000 1.733 48 C CB -1.031 26.935 27.740 0.378 0.000 2.010 48 C HN 0.361 nan 8.230 nan 0.000 0.483 49 I N 0.443 120.954 120.570 -0.099 0.000 2.202 49 I HA -0.206 3.964 4.170 -0.001 0.000 0.242 49 I C 2.399 178.453 176.117 -0.105 0.000 1.091 49 I CA 1.535 62.631 61.300 -0.340 0.000 1.368 49 I CB -0.420 37.213 38.000 -0.612 0.000 1.058 49 I HN 0.317 nan 8.210 nan 0.000 0.410 50 L N 0.111 121.294 121.223 -0.066 0.000 2.046 50 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 50 L C 2.171 179.054 176.870 0.021 0.000 1.077 50 L CA 1.244 56.076 54.840 -0.014 0.000 0.747 50 L CB -0.701 41.333 42.059 -0.040 0.000 0.896 50 L HN 0.256 nan 8.230 nan 0.000 0.432 51 D N -0.562 119.848 120.400 0.017 0.000 2.097 51 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 51 D C 2.203 178.530 176.300 0.045 0.000 0.984 51 D CA 1.585 55.600 54.000 0.025 0.000 0.826 51 D CB -0.205 40.600 40.800 0.009 0.000 0.973 51 D HN 0.208 nan 8.370 nan 0.000 0.460 52 T N 0.010 114.608 114.554 0.072 0.000 2.708 52 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 52 T C 1.967 176.725 174.700 0.097 0.000 1.037 52 T CA 1.538 63.695 62.100 0.095 0.000 1.146 52 T CB -0.709 68.256 68.868 0.161 0.000 0.865 52 T HN 0.252 nan 8.240 nan 0.000 0.435 53 G N 1.437 110.314 108.800 0.128 0.000 2.459 53 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 53 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 53 G C 1.502 176.437 174.900 0.059 0.000 1.183 53 G CA 1.155 46.311 45.100 0.093 0.000 0.776 53 G HN 0.546 nan 8.290 nan 0.000 0.552 54 N N 0.599 119.333 118.700 0.057 0.000 2.069 54 N HA -0.062 4.677 4.740 -0.001 0.000 0.191 54 N C 0.542 176.081 175.510 0.049 0.000 1.031 54 N CA 0.860 53.941 53.050 0.051 0.000 0.852 54 N CB -0.049 38.466 38.487 0.047 0.000 1.018 54 N HN 0.256 nan 8.380 nan 0.000 0.423 58 D N 1.827 122.269 120.400 0.071 0.000 2.097 58 D HA -0.103 4.536 4.640 -0.001 0.000 0.195 58 D C 2.006 178.344 176.300 0.065 0.000 0.989 58 D CA 2.039 56.079 54.000 0.065 0.000 0.827 58 D CB -0.419 40.411 40.800 0.051 0.000 0.966 58 D HN 0.500 nan 8.370 nan 0.000 0.456 59 G N -0.527 108.280 108.800 0.011 0.000 2.408 59 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 59 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 59 G C 1.064 175.840 174.900 -0.207 0.000 1.150 59 G CA 0.105 45.138 45.100 -0.112 0.000 0.776 59 G HN 0.249 nan 8.290 nan 0.000 0.542 60 F N 1.110 121.053 119.950 -0.010 0.000 2.645 60 F HA 0.386 4.912 4.527 -0.001 0.000 0.300 60 F C 0.865 176.680 175.800 0.025 0.000 1.115 60 F CA -0.781 57.102 58.000 -0.196 0.000 1.355 60 F CB -0.280 38.552 39.000 -0.281 0.000 1.026 60 F HN -0.078 nan 8.300 nan 0.000 0.536 64 D N 4.519 124.938 120.400 0.032 0.000 2.348 64 D HA 0.247 4.887 4.640 -0.001 0.000 0.253 64 D C -1.934 174.378 176.300 0.020 0.000 1.161 64 D CA -1.100 52.918 54.000 0.029 0.000 0.876 64 D CB 1.099 41.916 40.800 0.028 0.000 1.160 64 D HN 0.188 nan 8.370 nan 0.000 0.459 65 P HA 0.180 nan 4.420 nan 0.000 0.276 65 P C 0.709 178.012 177.300 0.006 0.000 1.230 65 P CA -0.472 62.635 63.100 0.013 0.000 0.776 65 P CB 1.573 33.288 31.700 0.025 0.000 0.888 66 G N 2.524 111.318 108.800 -0.010 0.000 2.402 66 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.216 66 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.216 66 G C 0.500 175.381 174.900 -0.031 0.000 1.162 66 G CA 0.700 45.789 45.100 -0.019 0.000 0.777 66 G HN 0.732 nan 8.290 nan 0.000 0.539 67 S N -1.726 113.939 115.700 -0.057 0.000 2.661 67 S HA 0.420 4.889 4.470 -0.001 0.000 0.285 67 S C 0.770 175.324 174.600 -0.077 0.000 1.138 67 S CA -0.140 57.996 58.200 -0.106 0.000 0.855 67 S CB 0.964 64.026 63.200 -0.230 0.000 1.136 67 S HN 0.550 nan 8.310 nan 0.000 0.484 68 Y N -0.099 120.200 120.300 -0.001 0.000 2.298 68 Y HA -0.005 4.545 4.550 -0.001 0.000 0.287 68 Y C 1.301 177.195 175.900 -0.010 0.000 1.164 68 Y CA 1.539 59.637 58.100 -0.002 0.000 1.229 68 Y CB -1.001 37.460 38.460 0.002 0.000 0.977 68 Y HN 0.579 nan 8.280 nan 0.000 0.538 69 D N 0.664 120.899 120.400 -0.275 0.000 2.310 69 D HA -0.133 4.507 4.640 -0.001 0.000 0.212 69 D C 1.084 177.353 176.300 -0.051 0.000 0.965 69 D CA 1.204 55.121 54.000 -0.139 0.000 0.879 69 D CB -0.129 40.513 40.800 -0.263 0.000 0.921 69 D HN 0.595 nan 8.370 nan 0.000 0.510 70 D N 0.176 120.548 120.400 -0.047 0.000 2.333 70 D HA 0.030 4.669 4.640 -0.001 0.000 0.208 70 D C 1.468 177.769 176.300 0.001 0.000 0.984 70 D CA -0.048 53.938 54.000 -0.024 0.000 0.873 70 D CB 0.952 41.736 40.800 -0.027 0.000 0.935 70 D HN 0.262 nan 8.370 nan 0.000 0.521 74 I N 1.571 122.134 120.570 -0.012 0.000 2.252 74 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 74 I C 2.375 178.468 176.117 -0.040 0.000 1.102 74 I CA 0.935 62.225 61.300 -0.017 0.000 1.385 74 I CB -0.055 37.941 38.000 -0.007 0.000 1.064 74 I HN -0.048 nan 8.210 nan 0.000 0.414 75 L N -0.196 121.000 121.223 -0.045 0.000 2.131 75 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 75 L C 2.560 179.384 176.870 -0.075 0.000 1.092 75 L CA 0.917 55.706 54.840 -0.086 0.000 0.759 75 L CB -0.635 41.397 42.059 -0.046 0.000 0.903 75 L HN 0.115 nan 8.230 nan 0.000 0.435 76 V N -0.265 119.626 119.914 -0.038 0.000 2.270 76 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 76 V C 2.135 178.213 176.094 -0.026 0.000 1.043 76 V CA 1.906 64.190 62.300 -0.027 0.000 1.014 76 V CB -0.493 31.320 31.823 -0.016 0.000 0.645 76 V HN 0.410 nan 8.190 nan 0.000 0.447 77 D N -0.001 120.385 120.400 -0.023 0.000 2.158 77 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 77 D C 2.035 178.325 176.300 -0.016 0.000 0.995 77 D CA 1.172 55.163 54.000 -0.015 0.000 0.846 77 D CB -0.188 40.606 40.800 -0.010 0.000 0.941 77 D HN 0.435 nan 8.370 nan 0.000 0.456 78 E N 0.163 120.339 120.200 -0.039 0.000 2.489 78 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 78 E C 0.205 176.791 176.600 -0.023 0.000 1.057 78 E CA -0.001 56.373 56.400 -0.042 0.000 0.866 78 E CB 0.356 29.991 29.700 -0.108 0.000 0.916 78 E HN 0.089 nan 8.360 nan 0.000 0.500 79 K N -0.870 119.514 120.400 -0.027 0.000 3.069 79 K HA -0.162 4.157 4.320 -0.001 0.000 0.267 79 K C 0.880 177.475 176.600 -0.009 0.000 1.082 79 K CA 0.514 56.799 56.287 -0.003 0.000 0.782 79 K CB -2.276 30.240 32.500 0.027 0.000 1.230 79 K HN 0.008 nan 8.250 nan 0.000 0.488 80 V N -1.056 118.777 119.914 -0.135 0.000 2.323 80 V HA -0.091 4.028 4.120 -0.001 0.000 0.244 80 V C 1.255 177.285 176.094 -0.107 0.000 1.041 80 V CA 1.549 63.710 62.300 -0.232 0.000 1.025 80 V CB -0.299 31.244 31.823 -0.466 0.000 0.656 80 V HN 0.341 nan 8.190 nan 0.000 0.451 81 V N -2.621 117.254 119.914 -0.064 0.000 3.046 81 V HA 0.734 4.853 4.120 -0.001 0.000 0.316 81 V C 0.046 176.138 176.094 -0.004 0.000 1.104 81 V CA -0.325 61.967 62.300 -0.013 0.000 1.006 81 V CB 1.364 33.212 31.823 0.041 0.000 1.058 81 V HN 0.362 nan 8.190 nan 0.000 0.440 82 T N -1.740 112.818 114.554 0.008 0.000 2.856 82 T HA 0.215 4.564 4.350 -0.001 0.000 0.306 82 T C 0.935 175.637 174.700 0.003 0.000 1.062 82 T CA 0.856 62.960 62.100 0.006 0.000 1.083 82 T CB 0.890 69.765 68.868 0.011 0.000 0.984 82 T HN 1.028 nan 8.240 nan 0.000 0.542 83 E N 1.220 121.420 120.200 0.000 0.000 2.070 83 E HA -0.270 4.080 4.350 -0.001 0.000 0.197 83 E C 2.045 178.642 176.600 -0.004 0.000 1.004 83 E CA 1.910 58.308 56.400 -0.003 0.000 0.805 83 E CB -0.142 29.557 29.700 -0.002 0.000 0.744 83 E HN 0.865 nan 8.360 nan 0.000 0.451 84 K N 0.288 120.689 120.400 0.001 0.000 2.057 84 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 84 K C 1.996 178.594 176.600 -0.003 0.000 1.050 84 K CA 1.633 57.921 56.287 0.002 0.000 0.935 84 K CB -0.238 32.270 32.500 0.013 0.000 0.715 84 K HN 0.107 nan 8.250 nan 0.000 0.439 85 E N 0.894 121.099 120.200 0.008 0.000 2.070 85 E HA -0.166 4.183 4.350 -0.001 0.000 0.197 85 E C 2.312 178.903 176.600 -0.014 0.000 1.004 85 E CA 1.313 57.721 56.400 0.012 0.000 0.805 85 E CB -0.402 29.323 29.700 0.041 0.000 0.744 85 E HN 0.614 nan 8.360 nan 0.000 0.451 86 G N 1.403 110.196 108.800 -0.011 0.000 2.446 86 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 86 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 86 G C 1.140 176.005 174.900 -0.058 0.000 1.168 86 G CA 1.148 46.233 45.100 -0.025 0.000 0.771 86 G HN 0.134 nan 8.290 nan 0.000 0.551 87 D N 0.558 120.924 120.400 -0.056 0.000 2.117 87 D HA -0.063 4.576 4.640 -0.001 0.000 0.197 87 D C 2.438 178.649 176.300 -0.149 0.000 0.987 87 D CA 0.903 54.859 54.000 -0.073 0.000 0.829 87 D CB -0.261 40.512 40.800 -0.045 0.000 0.961 87 D HN 0.450 nan 8.370 nan 0.000 0.460 88 E N 0.260 120.348 120.200 -0.188 0.000 2.051 88 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 88 E C 2.425 178.720 176.600 -0.509 0.000 0.991 88 E CA 0.518 56.653 56.400 -0.442 0.000 0.799 88 E CB -0.124 29.434 29.700 -0.236 0.000 0.748 88 E HN 0.277 nan 8.360 nan 0.000 0.449 89 L N 0.810 121.880 121.223 -0.254 0.000 2.083 89 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 89 L C 2.396 179.164 176.870 -0.170 0.000 1.083 89 L CA 1.144 55.861 54.840 -0.205 0.000 0.752 89 L CB -0.345 41.609 42.059 -0.175 0.000 0.899 89 L HN 0.048 nan 8.230 nan 0.000 0.433 90 K N 0.388 120.706 120.400 -0.137 0.000 2.103 90 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 90 K C 2.106 178.663 176.600 -0.071 0.000 1.048 90 K CA 1.408 57.649 56.287 -0.078 0.000 0.930 90 K CB -0.055 32.411 32.500 -0.057 0.000 0.716 90 K HN 0.275 nan 8.250 nan 0.000 0.444 91 K N 0.438 120.752 120.400 -0.143 0.000 2.097 91 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 91 K C 2.029 178.621 176.600 -0.013 0.000 1.050 91 K CA 0.856 57.094 56.287 -0.081 0.000 0.938 91 K CB -0.098 32.329 32.500 -0.120 0.000 0.718 91 K HN 0.027 nan 8.250 nan 0.000 0.442 92 L N 1.414 122.599 121.223 -0.063 0.000 2.044 92 L HA -0.069 4.270 4.340 -0.001 0.000 0.205 92 L C 1.872 178.765 176.870 0.038 0.000 1.075 92 L CA 1.441 56.278 54.840 -0.006 0.000 0.747 92 L CB -0.213 41.815 42.059 -0.052 0.000 0.903 92 L HN 0.096 nan 8.230 nan 0.000 0.435 93 I N 0.046 120.621 120.570 0.009 0.000 2.335 93 I HA -0.312 3.857 4.170 -0.001 0.000 0.251 93 I C 2.494 178.681 176.117 0.116 0.000 1.129 93 I CA 1.171 62.499 61.300 0.047 0.000 1.402 93 I CB -0.613 37.416 38.000 0.047 0.000 1.069 93 I HN 0.381 nan 8.210 nan 0.000 0.424 94 A N -0.444 122.442 122.820 0.110 0.000 2.131 94 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 94 A C 2.104 179.767 177.584 0.131 0.000 1.158 94 A CA 1.246 53.354 52.037 0.119 0.000 0.665 94 A CB -0.849 18.202 19.000 0.086 0.000 0.795 94 A HN 0.523 nan 8.150 nan 0.000 0.460 95 Y N -0.247 120.062 120.300 0.015 0.000 2.583 95 Y HA 0.021 4.570 4.550 -0.001 0.000 0.293 95 Y C 2.277 178.171 175.900 -0.011 0.000 1.157 95 Y CA 0.767 58.868 58.100 0.001 0.000 1.315 95 Y CB -0.250 38.203 38.460 -0.012 0.000 1.021 95 Y HN 0.358 nan 8.280 nan 0.000 0.536 96 R N 0.647 121.164 120.500 0.028 0.000 2.083 96 R HA -0.238 4.101 4.340 -0.001 0.000 0.237 96 R C 2.351 178.583 176.300 -0.114 0.000 1.137 96 R CA 2.020 58.083 56.100 -0.062 0.000 0.951 96 R CB -0.183 30.028 30.300 -0.148 0.000 0.851 96 R HN 0.251 nan 8.270 nan 0.000 0.434 97 K N -0.549 119.813 120.400 -0.064 0.000 2.097 97 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 97 K C 1.724 178.235 176.600 -0.148 0.000 1.049 97 K CA 1.951 58.200 56.287 -0.064 0.000 0.933 97 K CB -0.027 32.464 32.500 -0.016 0.000 0.717 97 K HN 0.191 nan 8.250 nan 0.000 0.442 98 T N 1.731 116.113 114.554 -0.286 0.000 2.746 98 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 98 T C 1.775 176.339 174.700 -0.226 0.000 1.039 98 T CA 1.287 63.166 62.100 -0.369 0.000 1.142 98 T CB -0.092 68.287 68.868 -0.814 0.000 0.866 98 T HN 0.167 nan 8.240 nan 0.000 0.444 99 L N 1.034 122.131 121.223 -0.211 0.000 2.109 99 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 99 L C 2.626 179.420 176.870 -0.127 0.000 1.086 99 L CA 0.931 55.710 54.840 -0.102 0.000 0.760 99 L CB -0.370 41.640 42.059 -0.083 0.000 0.910 99 L HN 0.273 nan 8.230 nan 0.000 0.437 100 V N -4.665 115.154 119.914 -0.159 0.000 3.263 100 V HA 0.015 4.135 4.120 -0.001 0.000 0.248 100 V C 1.674 177.805 176.094 0.061 0.000 1.145 100 V CA 0.584 62.805 62.300 -0.132 0.000 1.107 100 V CB 0.495 32.188 31.823 -0.217 0.000 0.797 100 V HN 0.440 nan 8.190 nan 0.000 0.467 101 Q N -0.110 119.718 119.800 0.047 0.000 2.580 101 Q HA 0.232 4.571 4.340 -0.001 0.000 0.239 101 Q C 1.106 177.056 176.000 -0.083 0.000 0.873 101 Q CA 0.159 55.988 55.803 0.043 0.000 0.951 101 Q CB 0.576 29.311 28.738 -0.005 0.000 1.172 101 Q HN 0.704 nan 8.270 nan 0.000 0.616 102 Q N 0.843 120.561 119.800 -0.136 0.000 2.640 102 Q HA 0.098 4.437 4.340 -0.001 0.000 0.389 102 Q C -0.261 175.593 176.000 -0.244 0.000 1.012 102 Q CA -0.341 55.310 55.803 -0.252 0.000 1.060 102 Q CB 0.462 29.092 28.738 -0.179 0.000 1.332 102 Q HN 0.474 nan 8.270 nan 0.000 0.418 103 Y N -2.497 117.765 120.300 -0.064 0.000 2.509 103 Y HA -0.055 4.495 4.550 -0.001 0.000 0.293 103 Y C 1.355 177.242 175.900 -0.022 0.000 1.133 103 Y CA 0.298 58.369 58.100 -0.049 0.000 1.283 103 Y CB -0.270 38.168 38.460 -0.038 0.000 1.001 103 Y HN 0.213 nan 8.280 nan 0.000 0.555 104 L N 0.473 121.574 121.223 -0.204 0.000 2.265 104 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 104 L C 1.765 178.622 176.870 -0.022 0.000 1.117 104 L CA 1.242 56.047 54.840 -0.059 0.000 0.782 104 L CB -0.429 41.552 42.059 -0.130 0.000 0.914 104 L HN 0.424 nan 8.230 nan 0.000 0.441 105 L N -0.630 120.560 121.223 -0.054 0.000 2.567 105 L HA 0.214 4.554 4.340 -0.001 0.000 0.225 105 L C 1.306 178.188 176.870 0.020 0.000 1.119 105 L CA -0.474 54.349 54.840 -0.029 0.000 0.871 105 L CB -0.386 41.630 42.059 -0.072 0.000 1.036 105 L HN 0.054 nan 8.230 nan 0.000 0.459 106 A N 1.041 123.890 122.820 0.050 0.000 2.540 106 A HA 0.073 4.392 4.320 -0.001 0.000 0.239 106 A C -0.205 177.480 177.584 0.169 0.000 1.061 106 A CA 0.339 52.457 52.037 0.135 0.000 0.758 106 A CB -0.021 19.073 19.000 0.156 0.000 0.991 106 A HN 0.218 nan 8.150 nan 0.000 0.502 107 D N 2.004 122.554 120.400 0.250 0.000 2.421 107 D HA 0.340 4.979 4.640 -0.001 0.000 0.254 107 D C 0.718 177.094 176.300 0.128 0.000 1.238 107 D CA -0.281 53.819 54.000 0.167 0.000 0.919 107 D CB 1.049 41.943 40.800 0.157 0.000 1.152 107 D HN 0.241 nan 8.370 nan 0.000 0.552 108 S N 1.610 117.373 115.700 0.104 0.000 2.419 108 S HA -0.050 4.420 4.470 -0.001 0.000 0.233 108 S C 1.865 176.504 174.600 0.065 0.000 1.016 108 S CA 1.212 59.460 58.200 0.080 0.000 0.974 108 S CB 0.108 63.371 63.200 0.106 0.000 0.786 108 S HN 0.683 nan 8.310 nan 0.000 0.492 109 G N 1.096 109.933 108.800 0.063 0.000 2.404 109 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.215 109 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.215 109 G C 1.184 176.119 174.900 0.059 0.000 1.174 109 G CA 0.874 46.010 45.100 0.060 0.000 0.780 109 G HN 0.583 nan 8.290 nan 0.000 0.537 110 E N -0.244 119.966 120.200 0.017 0.000 2.058 110 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 110 E C 2.367 178.857 176.600 -0.184 0.000 0.997 110 E CA 1.169 57.544 56.400 -0.042 0.000 0.801 110 E CB -0.238 29.464 29.700 0.004 0.000 0.746 110 E HN 0.294 nan 8.360 nan 0.000 0.450 111 L N 0.307 121.359 121.223 -0.284 0.000 2.046 111 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 111 L C 2.222 178.947 176.870 -0.242 0.000 1.077 111 L CA 1.948 56.519 54.840 -0.447 0.000 0.747 111 L CB -0.989 40.838 42.059 -0.387 0.000 0.896 111 L HN 0.307 nan 8.230 nan 0.000 0.432 112 Y N 0.520 120.709 120.300 -0.185 0.000 2.114 112 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 112 Y C 2.715 178.580 175.900 -0.058 0.000 1.165 112 Y CA 2.262 60.308 58.100 -0.089 0.000 1.148 112 Y CB -0.164 38.252 38.460 -0.074 0.000 0.972 112 Y HN 0.158 nan 8.280 nan 0.000 0.504 113 R N -0.702 119.832 120.500 0.056 0.000 2.096 113 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 113 R C 2.117 178.308 176.300 -0.183 0.000 1.127 113 R CA 1.337 57.425 56.100 -0.020 0.000 0.968 113 R CB -0.576 29.743 30.300 0.033 0.000 0.861 113 R HN 0.344 nan 8.270 nan 0.000 0.440 114 L N 1.137 122.232 121.223 -0.213 0.000 1.994 114 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 114 L C 2.019 178.726 176.870 -0.272 0.000 1.071 114 L CA 1.683 56.389 54.840 -0.222 0.000 0.745 114 L CB -0.328 41.592 42.059 -0.231 0.000 0.892 114 L HN 0.111 nan 8.230 nan 0.000 0.431 115 I N -0.921 119.412 120.570 -0.395 0.000 2.226 115 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 115 I C 2.463 178.289 176.117 -0.483 0.000 1.100 115 I CA 1.208 62.166 61.300 -0.570 0.000 1.374 115 I CB -0.374 36.953 38.000 -1.121 0.000 1.057 115 I HN 0.199 nan 8.210 nan 0.000 0.413 116 K N 1.477 121.640 120.400 -0.395 0.000 2.032 116 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 116 K C 2.108 178.582 176.600 -0.211 0.000 1.048 116 K CA 1.656 57.815 56.287 -0.214 0.000 0.927 116 K CB -0.420 31.911 32.500 -0.281 0.000 0.712 116 K HN 0.295 nan 8.250 nan 0.000 0.441 117 A N -0.058 122.565 122.820 -0.328 0.000 2.024 117 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 117 A C 0.958 178.234 177.584 -0.513 0.000 1.164 117 A CA 1.609 53.374 52.037 -0.454 0.000 0.643 117 A CB -0.513 18.096 19.000 -0.652 0.000 0.806 117 A HN 0.436 nan 8.150 nan 0.000 0.451 118 H N -1.663 117.347 119.070 -0.099 0.000 2.475 118 H HA 0.205 4.760 4.556 -0.001 0.000 0.276 118 H C 1.397 176.681 175.328 -0.074 0.000 1.126 118 H CA 0.279 56.281 56.048 -0.077 0.000 1.023 118 H CB -0.062 29.648 29.762 -0.087 0.000 1.669 118 H HN 0.731 nan 8.280 nan 0.000 0.573 119 Q N 0.692 120.481 119.800 -0.019 0.000 2.124 119 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 119 Q C 1.268 177.294 176.000 0.044 0.000 0.977 119 Q CA 1.827 57.623 55.803 -0.012 0.000 0.850 119 Q CB 0.401 29.149 28.738 0.017 0.000 0.901 119 Q HN 0.221 nan 8.270 nan 0.000 0.429 120 T N 0.471 115.057 114.554 0.053 0.000 2.708 120 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 120 T C 1.772 176.526 174.700 0.090 0.000 1.037 120 T CA 1.297 63.438 62.100 0.067 0.000 1.146 120 T CB -0.419 68.481 68.868 0.055 0.000 0.865 120 T HN 0.469 nan 8.240 nan 0.000 0.435 121 A N 1.141 124.018 122.820 0.095 0.000 1.902 121 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 121 A C 2.317 179.991 177.584 0.150 0.000 1.181 121 A CA 1.235 53.335 52.037 0.104 0.000 0.623 121 A CB -0.880 18.165 19.000 0.076 0.000 0.818 121 A HN 0.472 nan 8.150 nan 0.000 0.443 122 L N -0.923 120.387 121.223 0.145 0.000 1.994 122 L HA -0.285 4.054 4.340 -0.001 0.000 0.208 122 L C 2.931 180.019 176.870 0.363 0.000 1.071 122 L CA 1.853 56.843 54.840 0.250 0.000 0.745 122 L CB -0.692 41.435 42.059 0.114 0.000 0.892 122 L HN 0.476 nan 8.230 nan 0.000 0.431 123 Q N -0.333 119.599 119.800 0.219 0.000 2.135 123 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 123 Q C 1.612 177.737 176.000 0.209 0.000 0.981 123 Q CA 1.574 57.502 55.803 0.208 0.000 0.856 123 Q CB -0.124 28.687 28.738 0.122 0.000 0.902 123 Q HN 0.483 nan 8.270 nan 0.000 0.425 124 D N -0.317 120.187 120.400 0.174 0.000 2.317 124 D HA -0.076 4.563 4.640 -0.001 0.000 0.211 124 D C 1.305 177.676 176.300 0.119 0.000 0.966 124 D CA 0.273 54.347 54.000 0.123 0.000 0.876 124 D CB -0.118 40.737 40.800 0.091 0.000 0.927 124 D HN 0.126 nan 8.370 nan 0.000 0.519 125 F N 2.162 122.122 119.950 0.016 0.000 2.069 125 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 125 F C -0.977 174.748 175.800 -0.124 0.000 1.113 125 F CA 1.246 59.192 58.000 -0.090 0.000 1.214 125 F CB -1.154 37.729 39.000 -0.194 0.000 0.978 125 F HN -0.009 nan 8.300 nan 0.000 0.474 126 P HA -0.182 nan 4.420 nan 0.000 0.216 126 P C 1.199 178.407 177.300 -0.153 0.000 1.150 126 P CA 2.168 65.156 63.100 -0.186 0.000 0.837 126 P CB -0.151 31.583 31.700 0.058 0.000 0.786 127 K N -0.453 119.908 120.400 -0.066 0.000 2.032 127 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 127 K C 2.260 178.805 176.600 -0.091 0.000 1.048 127 K CA 1.162 57.420 56.287 -0.048 0.000 0.927 127 K CB -0.329 32.169 32.500 -0.003 0.000 0.712 127 K HN 0.009 nan 8.250 nan 0.000 0.441 128 R N 0.838 121.256 120.500 -0.136 0.000 2.083 128 R HA -0.101 4.239 4.340 -0.001 0.000 0.237 128 R C 2.298 178.482 176.300 -0.193 0.000 1.137 128 R CA 1.191 57.202 56.100 -0.149 0.000 0.951 128 R CB -0.741 29.455 30.300 -0.174 0.000 0.851 128 R HN 0.236 nan 8.270 nan 0.000 0.434 129 I N 0.937 121.290 120.570 -0.360 0.000 2.179 129 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 129 I C 2.423 178.473 176.117 -0.112 0.000 1.088 129 I CA 1.351 62.464 61.300 -0.313 0.000 1.357 129 I CB -0.932 36.782 38.000 -0.476 0.000 1.051 129 I HN 0.162 nan 8.210 nan 0.000 0.409 130 R N 0.393 120.831 120.500 -0.104 0.000 2.081 130 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 130 R C 2.500 178.791 176.300 -0.015 0.000 1.131 130 R CA 1.647 57.723 56.100 -0.039 0.000 0.960 130 R CB -0.317 29.963 30.300 -0.033 0.000 0.856 130 R HN 0.299 nan 8.270 nan 0.000 0.436 131 S N 0.211 115.897 115.700 -0.023 0.000 2.368 131 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 131 S C 1.623 176.210 174.600 -0.022 0.000 1.030 131 S CA 1.216 59.403 58.200 -0.021 0.000 0.999 131 S CB -0.404 62.784 63.200 -0.021 0.000 0.844 131 S HN 0.361 nan 8.310 nan 0.000 0.459 132 Y N 2.118 122.337 120.300 -0.135 0.000 2.145 132 Y HA -0.111 4.438 4.550 -0.001 0.000 0.286 132 Y C 2.018 177.830 175.900 -0.146 0.000 1.145 132 Y CA 1.320 59.307 58.100 -0.187 0.000 1.148 132 Y CB -0.365 37.939 38.460 -0.260 0.000 0.981 132 Y HN 0.130 nan 8.280 nan 0.000 0.507 133 L N -0.194 121.102 121.223 0.122 0.000 2.012 133 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 133 L C 2.317 179.213 176.870 0.044 0.000 1.073 133 L CA 1.967 56.893 54.840 0.144 0.000 0.748 133 L CB -0.575 41.554 42.059 0.117 0.000 0.891 133 L HN 0.270 nan 8.230 nan 0.000 0.431 134 E N -0.719 119.480 120.200 -0.003 0.000 2.077 134 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 134 E C 2.103 178.672 176.600 -0.051 0.000 0.989 134 E CA 1.745 58.132 56.400 -0.021 0.000 0.800 134 E CB -0.087 29.599 29.700 -0.023 0.000 0.746 134 E HN 0.434 nan 8.360 nan 0.000 0.452 135 T N 0.992 115.481 114.554 -0.110 0.000 2.777 135 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 135 T C 1.506 176.109 174.700 -0.161 0.000 1.040 135 T CA 1.023 63.029 62.100 -0.156 0.000 1.141 135 T CB -0.031 68.695 68.868 -0.236 0.000 0.868 135 T HN 0.081 nan 8.240 nan 0.000 0.444 136 E N 0.557 120.637 120.200 -0.200 0.000 2.216 136 E HA 0.191 4.540 4.350 -0.001 0.000 0.192 136 E C 1.871 178.533 176.600 0.103 0.000 0.973 136 E CA 0.532 56.874 56.400 -0.096 0.000 0.851 136 E CB 0.157 29.703 29.700 -0.257 0.000 0.804 136 E HN 0.451 nan 8.360 nan 0.000 0.477 137 L N -0.927 120.354 121.223 0.097 0.000 2.781 137 L HA 0.325 4.665 4.340 -0.001 0.000 0.245 137 L C 1.025 177.916 176.870 0.035 0.000 1.118 137 L CA 0.166 55.064 54.840 0.097 0.000 0.918 137 L CB 0.479 42.599 42.059 0.102 0.000 1.246 137 L HN 0.070 nan 8.230 nan 0.000 0.526 138 G N 1.449 110.258 108.800 0.014 0.000 2.725 138 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.220 138 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.220 138 G C -2.284 172.614 174.900 -0.004 0.000 1.357 138 G CA -0.209 44.891 45.100 -0.001 0.000 0.866 138 G HN 0.016 nan 8.290 nan 0.000 0.548 139 P HA 0.181 nan 4.420 nan 0.000 0.236 139 P C 1.268 178.560 177.300 -0.014 0.000 1.177 139 P CA 1.711 64.805 63.100 -0.010 0.000 0.773 139 P CB 0.287 31.982 31.700 -0.009 0.000 0.878 140 V N -2.119 117.783 119.914 -0.020 0.000 3.165 140 V HA 0.131 4.251 4.120 -0.001 0.000 0.231 140 V C 1.082 177.142 176.094 -0.058 0.000 1.365 140 V CA 0.317 62.599 62.300 -0.031 0.000 1.286 140 V CB 0.337 32.146 31.823 -0.023 0.000 1.081 140 V HN 0.055 nan 8.190 nan 0.000 0.477 141 S N 0.253 115.914 115.700 -0.066 0.000 2.616 141 S HA 0.612 5.082 4.470 -0.001 0.000 0.277 141 S C 1.075 175.559 174.600 -0.194 0.000 1.234 141 S CA 0.239 58.363 58.200 -0.127 0.000 1.028 141 S CB 1.766 64.919 63.200 -0.080 0.000 0.988 141 S HN 0.431 nan 8.310 nan 0.000 0.522 142 A N 3.247 125.818 122.820 -0.415 0.000 2.169 142 A HA 0.351 4.670 4.320 -0.001 0.000 0.212 142 A C 0.015 177.312 177.584 -0.478 0.000 1.153 142 A CA 0.507 52.228 52.037 -0.526 0.000 0.756 142 A CB -0.298 18.238 19.000 -0.773 0.000 0.813 142 A HN 0.631 nan 8.150 nan 0.000 0.471 143 F N 0.000 119.912 119.950 -0.064 0.000 2.286 143 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 143 F CA 0.000 57.896 58.000 -0.173 0.000 1.383 143 F CB 0.000 38.856 39.000 -0.240 0.000 1.145 143 F HN 0.000 nan 8.300 nan 0.000 0.574