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 1ypr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWQAYTDNLI GTGKVDKAVI YSRAGDAVWA TSGGLSLQPN EIGEIVQGFD DATA SEQUENCE NPAGLQSNGL HIQGQKFMLL RADDRSIYGR HDAEGVVCVR TKQTVIIAHY DATA SEQUENCE PPTVQAGEAT KIVEQLADYL IGVQY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.150 174.600 -0.749 0.000 1.055 1 S CA 0.000 57.895 58.200 -0.508 0.000 1.107 1 S CB 0.000 62.906 63.200 -0.490 0.000 0.593 2 W N 1.504 122.633 121.300 -0.286 0.000 2.331 2 W HA -0.121 4.540 4.660 0.001 0.000 0.291 2 W C 2.567 178.998 176.519 -0.148 0.000 1.214 2 W CA 1.644 58.916 57.345 -0.121 0.000 1.228 2 W CB -0.160 29.349 29.460 0.081 0.000 1.135 2 W HN 0.551 nan 8.180 nan 0.000 0.537 3 Q N 0.701 120.518 119.800 0.028 0.000 2.170 3 Q HA -0.111 4.228 4.340 -0.001 0.000 0.203 3 Q C 2.200 178.148 176.000 -0.085 0.000 0.976 3 Q CA 2.091 57.897 55.803 0.005 0.000 0.858 3 Q CB -0.677 28.058 28.738 -0.005 0.000 0.907 3 Q HN 0.191 nan 8.270 nan 0.000 0.433 4 A N -0.737 121.929 122.820 -0.258 0.000 1.972 4 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 4 A C 1.618 179.111 177.584 -0.151 0.000 1.169 4 A CA 1.438 53.326 52.037 -0.250 0.000 0.635 4 A CB -0.830 17.955 19.000 -0.359 0.000 0.810 4 A HN 0.492 nan 8.150 nan 0.000 0.446 5 Y N 1.129 121.436 120.300 0.012 0.000 2.114 5 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 5 Y C 3.137 179.073 175.900 0.060 0.000 1.143 5 Y CA 1.516 59.640 58.100 0.039 0.000 1.135 5 Y CB -1.575 36.947 38.460 0.104 0.000 0.980 5 Y HN 0.480 nan 8.280 nan 0.000 0.499 6 T N -2.442 112.247 114.554 0.225 0.000 2.821 6 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 6 T C 1.452 176.206 174.700 0.089 0.000 1.046 6 T CA 1.552 63.741 62.100 0.149 0.000 1.139 6 T CB -0.462 68.481 68.868 0.126 0.000 0.871 6 T HN 0.129 nan 8.240 nan 0.000 0.454 7 D N 1.679 122.114 120.400 0.057 0.000 2.097 7 D HA -0.048 4.592 4.640 -0.001 0.000 0.195 7 D C 2.222 178.542 176.300 0.033 0.000 0.989 7 D CA 0.841 54.859 54.000 0.031 0.000 0.827 7 D CB -0.479 40.322 40.800 0.003 0.000 0.966 7 D HN 0.307 nan 8.370 nan 0.000 0.456 8 N N 0.302 119.025 118.700 0.038 0.000 2.309 8 N HA -0.059 4.681 4.740 -0.001 0.000 0.182 8 N C 1.989 177.528 175.510 0.047 0.000 1.018 8 N CA 0.189 53.260 53.050 0.035 0.000 0.876 8 N CB -0.119 38.388 38.487 0.033 0.000 0.972 8 N HN 0.254 nan 8.380 nan 0.000 0.434 9 L N 1.137 122.402 121.223 0.070 0.000 2.005 9 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 9 L C 2.315 179.218 176.870 0.056 0.000 1.072 9 L CA 1.009 55.889 54.840 0.068 0.000 0.744 9 L CB -0.420 41.692 42.059 0.089 0.000 0.895 9 L HN 0.164 nan 8.230 nan 0.000 0.433 10 I N -2.831 117.773 120.570 0.057 0.000 2.493 10 I HA -0.072 4.098 4.170 -0.001 0.000 0.254 10 I C 2.217 178.357 176.117 0.038 0.000 1.160 10 I CA 1.416 62.747 61.300 0.052 0.000 1.445 10 I CB -0.922 37.108 38.000 0.051 0.000 1.086 10 I HN 0.130 nan 8.210 nan 0.000 0.433 11 G N 1.556 110.375 108.800 0.031 0.000 2.448 11 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 11 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 11 G C 1.727 176.638 174.900 0.018 0.000 1.127 11 G CA 1.355 46.467 45.100 0.021 0.000 0.766 11 G HN 0.584 nan 8.290 nan 0.000 0.552 12 T N -2.438 112.128 114.554 0.021 0.000 2.915 12 T HA 0.267 4.617 4.350 -0.001 0.000 0.269 12 T C 2.147 176.857 174.700 0.016 0.000 1.071 12 T CA 1.169 63.278 62.100 0.015 0.000 1.132 12 T CB -0.254 68.622 68.868 0.014 0.000 0.878 12 T HN 1.365 nan 8.240 nan 0.000 0.479 13 G N 1.320 110.136 108.800 0.026 0.000 2.199 13 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 13 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 13 G C 0.966 175.886 174.900 0.033 0.000 0.982 13 G CA 0.382 45.501 45.100 0.030 0.000 0.632 13 G HN 0.509 nan 8.290 nan 0.000 0.529 14 K N -0.340 120.075 120.400 0.025 0.000 2.400 14 K HA 0.433 4.753 4.320 -0.001 0.000 0.194 14 K C 0.650 177.281 176.600 0.052 0.000 1.033 14 K CA 0.472 56.767 56.287 0.013 0.000 1.021 14 K CB 0.889 33.377 32.500 -0.020 0.000 0.808 14 K HN 0.421 nan 8.250 nan 0.000 0.505 15 V N 2.603 122.563 119.914 0.076 0.000 2.760 15 V HA 0.071 4.191 4.120 -0.001 0.000 0.309 15 V C -0.164 175.999 176.094 0.114 0.000 1.077 15 V CA -0.666 61.703 62.300 0.115 0.000 0.910 15 V CB 2.226 34.106 31.823 0.096 0.000 1.008 15 V HN 0.201 nan 8.190 nan 0.000 0.424 16 D N 2.383 122.874 120.400 0.153 0.000 2.417 16 D HA 0.151 4.791 4.640 -0.001 0.000 0.207 16 D C 0.158 176.519 176.300 0.101 0.000 1.075 16 D CA 0.092 54.168 54.000 0.127 0.000 0.851 16 D CB 0.773 41.661 40.800 0.147 0.000 0.976 16 D HN 0.503 nan 8.370 nan 0.000 0.505 17 K N -0.293 120.177 120.400 0.116 0.000 2.542 17 K HA 0.751 5.071 4.320 -0.001 0.000 0.259 17 K C -1.615 175.035 176.600 0.083 0.000 0.932 17 K CA -0.846 55.484 56.287 0.072 0.000 0.820 17 K CB 3.017 35.535 32.500 0.030 0.000 1.345 17 K HN 0.068 nan 8.250 nan 0.000 0.432 18 A N 1.338 124.194 122.820 0.061 0.000 2.577 18 A HA 0.669 4.989 4.320 -0.001 0.000 0.297 18 A C -1.658 175.950 177.584 0.039 0.000 1.060 18 A CA -0.665 51.412 52.037 0.067 0.000 0.697 18 A CB 1.462 20.513 19.000 0.085 0.000 1.281 18 A HN 0.284 nan 8.150 nan 0.000 0.402 19 V N 2.175 122.106 119.914 0.028 0.000 2.841 19 V HA 0.549 4.669 4.120 -0.001 0.000 0.310 19 V C -0.652 175.406 176.094 -0.060 0.000 1.090 19 V CA -0.341 61.915 62.300 -0.073 0.000 0.930 19 V CB 2.016 33.729 31.823 -0.184 0.000 1.014 19 V HN 0.768 nan 8.190 nan 0.000 0.425 20 I N 3.992 124.490 120.570 -0.119 0.000 2.354 20 I HA 0.460 4.630 4.170 -0.001 0.000 0.286 20 I C -0.964 174.947 176.117 -0.344 0.000 1.007 20 I CA -0.348 60.894 61.300 -0.097 0.000 1.167 20 I CB 1.080 39.121 38.000 0.069 0.000 1.320 20 I HN 0.542 nan 8.210 nan 0.000 0.458 21 Y N 3.423 123.528 120.300 -0.324 0.000 2.458 21 Y HA 0.332 4.882 4.550 -0.000 0.000 0.322 21 Y C 1.081 176.436 175.900 -0.908 0.000 1.259 21 Y CA -0.396 57.410 58.100 -0.490 0.000 1.302 21 Y CB 1.414 39.706 38.460 -0.280 0.000 1.314 21 Y HN 0.542 nan 8.280 nan 0.000 0.509 22 S N 0.426 115.601 115.700 -0.875 0.000 2.603 22 S HA 0.213 4.683 4.470 -0.001 0.000 0.268 22 S C 1.179 175.504 174.600 -0.458 0.000 1.317 22 S CA -0.756 56.807 58.200 -1.062 0.000 1.012 22 S CB 1.122 63.985 63.200 -0.563 0.000 0.926 22 S HN 0.820 nan 8.310 nan 0.000 0.539 23 R N 0.918 121.208 120.500 -0.349 0.000 2.133 23 R HA -0.181 4.158 4.340 -0.001 0.000 0.247 23 R C 2.157 178.377 176.300 -0.133 0.000 1.151 23 R CA 1.593 57.574 56.100 -0.199 0.000 0.971 23 R CB -0.929 29.291 30.300 -0.134 0.000 0.866 23 R HN 0.877 nan 8.270 nan 0.000 0.447 24 A N -0.580 122.175 122.820 -0.108 0.000 2.209 24 A HA 0.121 4.440 4.320 -0.001 0.000 0.212 24 A C 1.450 178.983 177.584 -0.086 0.000 1.158 24 A CA 0.946 52.943 52.037 -0.067 0.000 0.742 24 A CB -0.283 18.698 19.000 -0.030 0.000 0.790 24 A HN 0.559 nan 8.150 nan 0.000 0.472 25 G N 0.408 109.132 108.800 -0.127 0.000 2.153 25 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.252 25 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.252 25 G C 0.295 175.143 174.900 -0.088 0.000 0.994 25 G CA 0.860 45.849 45.100 -0.185 0.000 0.698 25 G HN 0.828 nan 8.290 nan 0.000 0.521 26 D N -0.513 119.876 120.400 -0.019 0.000 2.369 26 D HA 0.561 5.201 4.640 -0.001 0.000 0.211 26 D C 0.801 177.154 176.300 0.087 0.000 1.077 26 D CA 0.677 54.697 54.000 0.032 0.000 0.842 26 D CB 0.191 41.005 40.800 0.024 0.000 0.947 26 D HN 1.279 nan 8.370 nan 0.000 0.509 27 A N 0.038 122.922 122.820 0.107 0.000 2.488 27 A HA 0.527 4.847 4.320 -0.001 0.000 0.295 27 A C -1.186 176.426 177.584 0.048 0.000 1.045 27 A CA -0.770 51.347 52.037 0.133 0.000 0.703 27 A CB 1.850 21.001 19.000 0.251 0.000 1.271 27 A HN -0.012 nan 8.150 nan 0.000 0.400 28 V N 2.920 122.856 119.914 0.036 0.000 2.368 28 V HA 0.126 4.246 4.120 -0.001 0.000 0.266 28 V C 0.300 176.449 176.094 0.090 0.000 1.045 28 V CA 0.005 62.210 62.300 -0.159 0.000 0.899 28 V CB 0.312 32.029 31.823 -0.177 0.000 1.006 28 V HN 1.020 nan 8.190 nan 0.000 0.470 29 W N 3.233 124.378 121.300 -0.258 0.000 2.704 29 W HA 0.572 5.231 4.660 -0.001 0.000 0.266 29 W C 0.813 177.267 176.519 -0.109 0.000 1.266 29 W CA 0.129 57.319 57.345 -0.258 0.000 1.377 29 W CB -0.002 29.117 29.460 -0.568 0.000 1.082 29 W HN 0.630 nan 8.180 nan 0.000 0.608 30 A N -0.519 122.367 122.820 0.111 0.000 2.594 30 A HA 0.675 4.995 4.320 -0.001 0.000 0.296 30 A C -0.936 176.651 177.584 0.005 0.000 1.056 30 A CA -0.371 51.730 52.037 0.107 0.000 0.693 30 A CB 0.747 19.888 19.000 0.235 0.000 1.278 30 A HN -0.157 nan 8.150 nan 0.000 0.408 31 T N 1.009 115.566 114.554 0.005 0.000 2.956 31 T HA 0.762 5.112 4.350 -0.001 0.000 0.312 31 T C -0.707 173.998 174.700 0.009 0.000 1.151 31 T CA -0.517 61.570 62.100 -0.021 0.000 1.024 31 T CB 1.784 70.623 68.868 -0.047 0.000 1.140 31 T HN 0.832 nan 8.240 nan 0.000 0.473 32 S N 0.330 116.039 115.700 0.016 0.000 2.548 32 S HA 0.693 5.163 4.470 -0.001 0.000 0.276 32 S C 0.899 175.511 174.600 0.020 0.000 1.129 32 S CA -0.056 58.157 58.200 0.022 0.000 0.931 32 S CB 1.676 64.898 63.200 0.037 0.000 1.068 32 S HN 1.538 nan 8.310 nan 0.000 0.480 33 G N 1.093 109.902 108.800 0.015 0.000 2.159 33 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.256 33 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.256 33 G C 0.914 175.813 174.900 -0.002 0.000 0.977 33 G CA 0.330 45.438 45.100 0.012 0.000 0.652 33 G HN 2.148 nan 8.290 nan 0.000 0.531 34 G N -1.392 107.405 108.800 -0.004 0.000 2.295 34 G HA2 0.036 3.996 3.960 -0.001 0.000 0.287 34 G HA3 0.036 3.996 3.960 -0.001 0.000 0.287 34 G C 0.276 175.165 174.900 -0.018 0.000 1.055 34 G CA 0.642 45.736 45.100 -0.011 0.000 0.922 34 G HN 1.856 nan 8.290 nan 0.000 0.503 35 L N 0.949 122.163 121.223 -0.014 0.000 2.319 35 L HA 0.770 5.110 4.340 -0.001 0.000 0.280 35 L C 0.311 177.185 176.870 0.008 0.000 1.099 35 L CA -0.012 54.819 54.840 -0.015 0.000 0.828 35 L CB 1.698 43.757 42.059 0.001 0.000 1.150 35 L HN 0.295 nan 8.230 nan 0.000 0.442 36 S N 5.786 121.495 115.700 0.015 0.000 2.561 36 S HA 0.723 5.193 4.470 -0.001 0.000 0.303 36 S C -0.928 173.710 174.600 0.064 0.000 1.110 36 S CA -0.752 57.474 58.200 0.043 0.000 1.034 36 S CB 0.559 63.774 63.200 0.025 0.000 1.010 36 S HN 0.606 nan 8.310 nan 0.000 0.482 37 L N 3.154 124.444 121.223 0.113 0.000 2.342 37 L HA 0.576 4.916 4.340 -0.001 0.000 0.271 37 L C -0.132 176.778 176.870 0.067 0.000 1.008 37 L CA -1.086 53.806 54.840 0.087 0.000 0.818 37 L CB 1.885 43.995 42.059 0.085 0.000 1.296 37 L HN 0.549 nan 8.230 nan 0.000 0.427 38 Q N 2.957 122.777 119.800 0.034 0.000 2.306 38 Q HA 0.234 4.574 4.340 -0.001 0.000 0.241 38 Q C -1.599 174.402 176.000 0.001 0.000 0.948 38 Q CA -1.508 54.306 55.803 0.020 0.000 0.886 38 Q CB 1.113 29.857 28.738 0.010 0.000 1.227 38 Q HN 0.218 nan 8.270 nan 0.000 0.457 39 P HA -0.246 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.277 177.300 -0.039 0.000 1.154 39 P CA 2.050 65.138 63.100 -0.020 0.000 0.865 39 P CB 0.121 31.818 31.700 -0.005 0.000 0.789 40 N N 0.101 118.786 118.700 -0.025 0.000 2.270 40 N HA -0.150 4.590 4.740 -0.001 0.000 0.181 40 N C 1.673 177.168 175.510 -0.025 0.000 1.016 40 N CA 0.986 54.021 53.050 -0.025 0.000 0.870 40 N CB -1.106 37.371 38.487 -0.017 0.000 0.979 40 N HN 0.237 nan 8.380 nan 0.000 0.431 41 E N -0.108 120.082 120.200 -0.017 0.000 2.110 41 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 41 E C 1.585 178.149 176.600 -0.060 0.000 0.988 41 E CA 0.917 57.316 56.400 -0.002 0.000 0.804 41 E CB -0.150 29.564 29.700 0.024 0.000 0.745 41 E HN 0.426 nan 8.360 nan 0.000 0.458 42 I N 0.653 121.150 120.570 -0.123 0.000 2.617 42 I HA -0.018 4.152 4.170 -0.001 0.000 0.256 42 I C 1.993 178.005 176.117 -0.175 0.000 1.167 42 I CA 1.092 62.247 61.300 -0.241 0.000 1.469 42 I CB -0.141 37.556 38.000 -0.505 0.000 1.098 42 I HN -0.001 nan 8.210 nan 0.000 0.436 43 G N 0.023 108.756 108.800 -0.112 0.000 2.394 43 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.215 43 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.215 43 G C 1.472 176.339 174.900 -0.055 0.000 1.165 43 G CA 0.430 45.486 45.100 -0.074 0.000 0.784 43 G HN 0.375 nan 8.290 nan 0.000 0.535 44 E N 0.675 120.846 120.200 -0.049 0.000 2.077 44 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 44 E C 2.590 179.140 176.600 -0.083 0.000 0.989 44 E CA 0.554 56.928 56.400 -0.044 0.000 0.800 44 E CB -0.260 29.432 29.700 -0.013 0.000 0.746 44 E HN 0.509 nan 8.360 nan 0.000 0.452 45 I N 0.685 121.192 120.570 -0.105 0.000 2.179 45 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 45 I C 2.496 178.533 176.117 -0.134 0.000 1.088 45 I CA 0.730 61.927 61.300 -0.171 0.000 1.357 45 I CB -0.342 37.577 38.000 -0.136 0.000 1.051 45 I HN -0.074 nan 8.210 nan 0.000 0.409 46 V N 0.412 120.327 119.914 0.001 0.000 2.332 46 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 46 V C 2.487 178.670 176.094 0.149 0.000 1.055 46 V CA 1.883 64.273 62.300 0.150 0.000 1.038 46 V CB -0.658 31.183 31.823 0.029 0.000 0.651 46 V HN 0.478 nan 8.190 nan 0.000 0.450 47 Q N -0.335 119.482 119.800 0.029 0.000 2.046 47 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 47 Q C 2.398 178.393 176.000 -0.008 0.000 0.975 47 Q CA 1.623 57.436 55.803 0.017 0.000 0.836 47 Q CB -0.618 28.113 28.738 -0.011 0.000 0.896 47 Q HN 0.723 nan 8.270 nan 0.000 0.428 48 G N 0.211 108.948 108.800 -0.104 0.000 2.562 48 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.223 48 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.223 48 G C 0.971 175.754 174.900 -0.195 0.000 1.102 48 G CA 0.785 45.772 45.100 -0.187 0.000 0.742 48 G HN 0.257 nan 8.290 nan 0.000 0.587 49 F N 0.937 120.865 119.950 -0.037 0.000 2.365 49 F HA 0.049 4.576 4.527 -0.001 0.000 0.300 49 F C 2.200 177.980 175.800 -0.032 0.000 1.090 49 F CA 1.246 59.224 58.000 -0.036 0.000 1.408 49 F CB 0.148 39.127 39.000 -0.036 0.000 1.060 49 F HN 0.121 nan 8.300 nan 0.000 0.534 50 D N -1.553 118.926 120.400 0.131 0.000 2.324 50 D HA 0.013 4.652 4.640 -0.001 0.000 0.212 50 D C 0.268 176.584 176.300 0.027 0.000 0.984 50 D CA 0.703 54.744 54.000 0.069 0.000 0.885 50 D CB 0.029 40.863 40.800 0.056 0.000 0.996 50 D HN 0.084 nan 8.370 nan 0.000 0.505 51 N N 0.516 119.219 118.700 0.005 0.000 2.653 51 N HA 0.104 4.843 4.740 -0.001 0.000 0.261 51 N C -2.468 173.019 175.510 -0.038 0.000 1.216 51 N CA -1.260 51.782 53.050 -0.013 0.000 0.784 51 N CB 1.848 40.330 38.487 -0.008 0.000 1.327 51 N HN -0.222 nan 8.380 nan 0.000 0.539 52 P HA 0.061 nan 4.420 nan 0.000 0.242 52 P C 0.943 178.211 177.300 -0.055 0.000 1.197 52 P CA 0.157 63.212 63.100 -0.076 0.000 0.765 52 P CB 0.326 31.975 31.700 -0.084 0.000 0.936 53 A N 1.261 124.059 122.820 -0.037 0.000 1.892 53 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 53 A C 2.537 180.106 177.584 -0.025 0.000 1.188 53 A CA 2.211 54.232 52.037 -0.026 0.000 0.631 53 A CB -1.928 17.061 19.000 -0.018 0.000 0.822 53 A HN 0.303 nan 8.150 nan 0.000 0.447 54 G N -0.376 108.409 108.800 -0.025 0.000 2.421 54 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 54 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 54 G C 1.541 176.427 174.900 -0.023 0.000 1.171 54 G CA 1.031 46.120 45.100 -0.018 0.000 0.775 54 G HN 0.442 nan 8.290 nan 0.000 0.543 55 L N -0.137 121.058 121.223 -0.047 0.000 2.131 55 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 55 L C 3.105 179.944 176.870 -0.051 0.000 1.092 55 L CA 0.936 55.739 54.840 -0.062 0.000 0.759 55 L CB -0.406 41.593 42.059 -0.100 0.000 0.903 55 L HN 0.308 nan 8.230 nan 0.000 0.435 56 Q N -0.608 119.167 119.800 -0.042 0.000 2.119 56 Q HA -0.134 4.206 4.340 -0.001 0.000 0.201 56 Q C 2.399 178.387 176.000 -0.020 0.000 0.972 56 Q CA 1.700 57.485 55.803 -0.031 0.000 0.847 56 Q CB 0.054 28.776 28.738 -0.027 0.000 0.903 56 Q HN 0.495 nan 8.270 nan 0.000 0.433 57 S N 1.175 116.867 115.700 -0.014 0.000 2.336 57 S HA -0.038 4.432 4.470 -0.001 0.000 0.216 57 S C 1.527 176.131 174.600 0.006 0.000 1.032 57 S CA 1.061 59.259 58.200 -0.003 0.000 0.973 57 S CB -0.139 63.062 63.200 0.002 0.000 0.888 57 S HN 0.412 nan 8.310 nan 0.000 0.455 58 N N 1.002 119.711 118.700 0.014 0.000 2.395 58 N HA 0.241 4.980 4.740 -0.001 0.000 0.175 58 N C 1.059 176.558 175.510 -0.018 0.000 1.029 58 N CA 0.853 53.931 53.050 0.048 0.000 0.897 58 N CB 0.020 38.575 38.487 0.114 0.000 0.991 58 N HN 0.491 nan 8.380 nan 0.000 0.441 59 G N 0.810 109.560 108.800 -0.083 0.000 2.661 59 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.685 59 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.685 59 G C -1.132 173.588 174.900 -0.299 0.000 1.298 59 G CA -0.828 44.172 45.100 -0.168 0.000 0.855 59 G HN 0.122 nan 8.290 nan 0.000 0.560 60 L N 1.129 122.221 121.223 -0.219 0.000 2.265 60 L HA 0.477 4.817 4.340 -0.001 0.000 0.288 60 L C 0.223 176.974 176.870 -0.199 0.000 1.058 60 L CA -0.650 54.091 54.840 -0.164 0.000 0.809 60 L CB 1.008 43.042 42.059 -0.042 0.000 1.179 60 L HN 0.608 nan 8.230 nan 0.000 0.429 61 H N 4.457 123.583 119.070 0.095 0.000 2.504 61 H HA 0.471 5.027 4.556 -0.000 0.000 0.322 61 H C -0.555 174.826 175.328 0.087 0.000 1.055 61 H CA -0.549 55.572 56.048 0.120 0.000 1.231 61 H CB 1.371 31.171 29.762 0.064 0.000 1.417 61 H HN 0.288 nan 8.280 nan 0.000 0.472 62 I N 3.249 123.965 120.570 0.244 0.000 2.411 62 I HA 0.111 4.281 4.170 -0.001 0.000 0.284 62 I C 0.271 176.474 176.117 0.143 0.000 1.012 62 I CA -0.381 60.989 61.300 0.117 0.000 1.119 62 I CB 1.352 39.326 38.000 -0.043 0.000 1.261 62 I HN 0.865 nan 8.210 nan 0.000 0.448 63 Q N 4.094 123.945 119.800 0.085 0.000 2.468 63 Q HA -0.264 4.076 4.340 -0.001 0.000 0.289 63 Q C 1.217 177.253 176.000 0.061 0.000 1.299 63 Q CA 0.873 56.708 55.803 0.055 0.000 0.838 63 Q CB -0.932 27.821 28.738 0.025 0.000 1.195 63 Q HN 1.217 nan 8.270 nan 0.000 0.456 64 G N -0.501 108.348 108.800 0.082 0.000 2.328 64 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.256 64 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.256 64 G C 0.056 175.026 174.900 0.117 0.000 1.014 64 G CA 0.585 45.724 45.100 0.065 0.000 0.620 64 G HN 0.488 nan 8.290 nan 0.000 0.530 65 Q N 0.905 120.778 119.800 0.123 0.000 2.332 65 Q HA 0.468 4.808 4.340 -0.001 0.000 0.263 65 Q C 0.260 176.378 176.000 0.196 0.000 0.979 65 Q CA -0.221 55.620 55.803 0.063 0.000 0.885 65 Q CB 0.437 29.137 28.738 -0.063 0.000 1.218 65 Q HN 0.415 nan 8.270 nan 0.000 0.405 66 K N 3.576 124.045 120.400 0.115 0.000 2.183 66 K HA 0.295 4.615 4.320 -0.001 0.000 0.274 66 K C -1.533 175.049 176.600 -0.030 0.000 1.009 66 K CA -0.347 56.003 56.287 0.105 0.000 0.888 66 K CB 0.568 33.147 32.500 0.131 0.000 1.078 66 K HN 0.400 nan 8.250 nan 0.000 0.459 67 F N 3.735 123.665 119.950 -0.033 0.000 2.495 67 F HA 0.407 4.933 4.527 -0.001 0.000 0.327 67 F C 0.215 175.984 175.800 -0.051 0.000 1.103 67 F CA -0.857 57.148 58.000 0.009 0.000 0.949 67 F CB 1.814 40.807 39.000 -0.011 0.000 1.142 67 F HN 0.296 nan 8.300 nan 0.000 0.457 68 M N 4.160 123.829 119.600 0.115 0.000 2.185 68 M HA 0.251 4.731 4.480 -0.001 0.000 0.357 68 M C -0.555 175.787 176.300 0.071 0.000 1.260 68 M CA -0.859 54.470 55.300 0.049 0.000 1.124 68 M CB 1.063 33.673 32.600 0.017 0.000 1.600 68 M HN 0.420 nan 8.290 nan 0.000 0.467 69 L N 3.802 125.041 121.223 0.026 0.000 2.416 69 L HA 0.117 4.456 4.340 -0.001 0.000 0.272 69 L C 0.007 176.895 176.870 0.030 0.000 1.161 69 L CA 0.743 55.593 54.840 0.017 0.000 0.845 69 L CB 0.368 42.411 42.059 -0.025 0.000 1.119 69 L HN 0.815 nan 8.230 nan 0.000 0.464 70 L N 3.402 124.656 121.223 0.052 0.000 2.541 70 L HA 0.376 4.716 4.340 -0.001 0.000 0.187 70 L C 0.812 177.692 176.870 0.017 0.000 1.098 70 L CA -0.133 54.743 54.840 0.060 0.000 0.846 70 L CB -0.035 42.102 42.059 0.129 0.000 1.151 70 L HN 0.581 nan 8.230 nan 0.000 0.492 71 R N 0.593 121.082 120.500 -0.019 0.000 2.807 71 R HA 0.746 5.086 4.340 -0.001 0.000 0.276 71 R C -1.955 174.227 176.300 -0.196 0.000 0.979 71 R CA -0.247 55.775 56.100 -0.130 0.000 0.928 71 R CB 2.440 32.597 30.300 -0.238 0.000 1.191 71 R HN 0.084 nan 8.270 nan 0.000 0.471 72 A N 2.838 125.554 122.820 -0.174 0.000 2.512 72 A HA 0.424 4.744 4.320 -0.001 0.000 0.294 72 A C -1.832 175.694 177.584 -0.096 0.000 1.054 72 A CA -0.736 51.208 52.037 -0.154 0.000 0.756 72 A CB 1.340 20.259 19.000 -0.136 0.000 1.293 72 A HN 0.886 nan 8.150 nan 0.000 0.395 73 D N 0.326 120.695 120.400 -0.051 0.000 2.958 73 D HA 0.465 5.104 4.640 -0.001 0.000 0.306 73 D C 0.345 176.704 176.300 0.099 0.000 1.226 73 D CA 0.244 54.245 54.000 0.003 0.000 1.032 73 D CB 0.156 40.946 40.800 -0.018 0.000 1.400 73 D HN 0.241 nan 8.370 nan 0.000 0.587 74 D N -1.208 119.244 120.400 0.086 0.000 2.348 74 D HA -0.103 4.536 4.640 -0.001 0.000 0.216 74 D C 1.387 177.751 176.300 0.106 0.000 0.970 74 D CA 0.930 54.999 54.000 0.114 0.000 0.889 74 D CB -0.025 40.800 40.800 0.043 0.000 0.912 74 D HN 0.509 nan 8.370 nan 0.000 0.524 75 R N -0.872 119.693 120.500 0.108 0.000 2.412 75 R HA 0.326 4.666 4.340 -0.001 0.000 0.212 75 R C -0.060 176.358 176.300 0.197 0.000 0.878 75 R CA -0.078 56.038 56.100 0.026 0.000 1.022 75 R CB 0.478 30.770 30.300 -0.012 0.000 1.265 75 R HN -0.067 nan 8.270 nan 0.000 0.620 76 S N 0.224 116.061 115.700 0.228 0.000 2.542 76 S HA 0.634 5.103 4.470 -0.001 0.000 0.293 76 S C -0.936 173.672 174.600 0.012 0.000 1.089 76 S CA -0.669 57.643 58.200 0.186 0.000 0.961 76 S CB 1.936 65.115 63.200 -0.035 0.000 1.062 76 S HN 0.205 nan 8.310 nan 0.000 0.483 77 I N 3.021 123.608 120.570 0.028 0.000 2.534 77 I HA 0.341 4.510 4.170 -0.001 0.000 0.286 77 I C -1.704 174.521 176.117 0.181 0.000 1.094 77 I CA -0.634 60.603 61.300 -0.106 0.000 1.055 77 I CB 1.388 39.208 38.000 -0.300 0.000 1.225 77 I HN 0.504 nan 8.210 nan 0.000 0.435 78 Y N 3.739 124.038 120.300 -0.001 0.000 2.409 78 Y HA 0.825 5.374 4.550 -0.001 0.000 0.339 78 Y C 0.619 176.532 175.900 0.022 0.000 1.033 78 Y CA -1.706 56.412 58.100 0.029 0.000 1.094 78 Y CB 2.046 40.545 38.460 0.064 0.000 1.210 78 Y HN 0.550 nan 8.280 nan 0.000 0.456 79 G N 1.848 110.763 108.800 0.193 0.000 2.680 79 G HA2 0.812 4.772 3.960 -0.001 0.000 0.290 79 G HA3 0.812 4.772 3.960 -0.001 0.000 0.290 79 G C -1.399 173.644 174.900 0.238 0.000 1.355 79 G CA -1.272 43.932 45.100 0.172 0.000 0.903 79 G HN 0.708 nan 8.290 nan 0.000 0.474 80 R N -0.639 120.046 120.500 0.309 0.000 2.739 80 R HA 0.680 5.019 4.340 -0.001 0.000 0.271 80 R C -1.908 174.510 176.300 0.196 0.000 1.010 80 R CA -1.017 55.249 56.100 0.278 0.000 0.897 80 R CB 2.175 32.573 30.300 0.162 0.000 1.236 80 R HN 0.580 nan 8.270 nan 0.000 0.466 81 H N 1.707 120.730 119.070 -0.079 0.000 3.198 81 H HA 0.188 4.743 4.556 -0.001 0.000 0.317 81 H C -0.877 174.359 175.328 -0.154 0.000 1.178 81 H CA 0.061 55.918 56.048 -0.318 0.000 1.609 81 H CB 0.657 29.869 29.762 -0.917 0.000 1.819 81 H HN 0.921 nan 8.280 nan 0.000 0.533 82 D N 2.511 122.794 120.400 -0.195 0.000 3.955 82 D HA -0.253 4.386 4.640 -0.001 0.000 0.142 82 D C 0.810 177.124 176.300 0.024 0.000 0.877 82 D CA 1.869 55.822 54.000 -0.079 0.000 1.100 82 D CB -0.995 39.781 40.800 -0.040 0.000 0.533 82 D HN 0.565 nan 8.370 nan 0.000 0.546 83 A N 1.358 124.217 122.820 0.066 0.000 2.308 83 A HA 0.214 4.534 4.320 -0.001 0.000 0.217 83 A C 0.708 178.383 177.584 0.152 0.000 1.216 83 A CA 0.996 53.094 52.037 0.102 0.000 0.864 83 A CB -0.066 18.986 19.000 0.086 0.000 0.902 83 A HN 0.370 nan 8.150 nan 0.000 0.499 84 E N -0.971 119.284 120.200 0.092 0.000 2.232 84 E HA 0.685 5.035 4.350 -0.001 0.000 0.264 84 E C 0.092 176.527 176.600 -0.274 0.000 0.973 84 E CA -0.551 55.799 56.400 -0.084 0.000 0.849 84 E CB 1.651 31.347 29.700 -0.006 0.000 1.198 84 E HN 0.113 nan 8.360 nan 0.000 0.407 85 G N -0.228 107.872 108.800 -1.165 0.000 2.721 85 G HA2 0.490 4.449 3.960 -0.001 0.000 0.296 85 G HA3 0.490 4.449 3.960 -0.001 0.000 0.296 85 G C -1.695 172.621 174.900 -0.973 0.000 1.383 85 G CA -0.420 44.168 45.100 -0.853 0.000 0.788 85 G HN 0.546 nan 8.290 nan 0.000 0.500 86 V N -0.480 119.131 119.914 -0.505 0.000 2.760 86 V HA 0.717 4.837 4.120 -0.001 0.000 0.309 86 V C -1.180 174.854 176.094 -0.100 0.000 1.077 86 V CA -0.597 61.469 62.300 -0.389 0.000 0.910 86 V CB 1.918 33.350 31.823 -0.652 0.000 1.008 86 V HN 0.729 nan 8.190 nan 0.000 0.424 87 V N 5.681 125.585 119.914 -0.018 0.000 2.409 87 V HA 0.528 4.648 4.120 -0.001 0.000 0.291 87 V C -0.354 175.822 176.094 0.137 0.000 1.020 87 V CA -0.457 61.888 62.300 0.076 0.000 0.848 87 V CB 1.413 33.237 31.823 0.001 0.000 0.990 87 V HN 0.989 nan 8.190 nan 0.000 0.430 88 C N 4.997 124.437 119.300 0.234 0.000 2.369 88 C HA 0.824 5.284 4.460 -0.001 0.000 0.322 88 C C -0.040 175.201 174.990 0.418 0.000 1.258 88 C CA -0.764 58.414 59.018 0.267 0.000 1.487 88 C CB 1.018 28.865 27.740 0.179 0.000 2.165 88 C HN 0.646 nan 8.230 nan 0.000 0.483 89 V N 3.454 123.566 119.914 0.331 0.000 2.638 89 V HA 0.556 4.676 4.120 -0.001 0.000 0.306 89 V C -0.188 175.876 176.094 -0.050 0.000 1.052 89 V CA -0.626 61.801 62.300 0.212 0.000 0.885 89 V CB 1.857 33.776 31.823 0.160 0.000 0.999 89 V HN 0.851 nan 8.190 nan 0.000 0.424 90 R N 2.330 122.585 120.500 -0.409 0.000 2.346 90 R HA 0.675 5.014 4.340 -0.001 0.000 0.311 90 R C 0.284 176.414 176.300 -0.284 0.000 0.983 90 R CA -0.046 55.699 56.100 -0.592 0.000 0.880 90 R CB 1.527 31.071 30.300 -1.260 0.000 1.100 90 R HN 0.998 nan 8.270 nan 0.000 0.453 91 T N 0.085 114.534 114.554 -0.175 0.000 2.855 91 T HA 0.297 4.647 4.350 -0.001 0.000 0.275 91 T C 0.944 175.603 174.700 -0.068 0.000 1.022 91 T CA -0.703 61.353 62.100 -0.074 0.000 0.977 91 T CB 0.800 69.678 68.868 0.015 0.000 1.559 91 T HN 0.520 nan 8.240 nan 0.000 0.600 92 K N 0.185 120.582 120.400 -0.005 0.000 2.103 92 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 92 K C 2.028 178.639 176.600 0.019 0.000 1.052 92 K CA 1.298 57.582 56.287 -0.004 0.000 0.945 92 K CB -0.035 32.465 32.500 0.001 0.000 0.722 92 K HN 0.554 nan 8.250 nan 0.000 0.443 93 Q N -0.144 119.706 119.800 0.083 0.000 2.140 93 Q HA 0.047 4.387 4.340 -0.001 0.000 0.227 93 Q C 0.021 175.949 176.000 -0.120 0.000 0.798 93 Q CA -0.005 55.855 55.803 0.095 0.000 0.987 93 Q CB 1.715 30.666 28.738 0.356 0.000 1.161 93 Q HN 0.228 nan 8.270 nan 0.000 0.480 94 T N -3.105 111.356 114.554 -0.156 0.000 2.838 94 T HA 0.674 5.023 4.350 -0.001 0.000 0.292 94 T C -0.900 173.670 174.700 -0.218 0.000 1.113 94 T CA -0.727 61.174 62.100 -0.332 0.000 1.008 94 T CB 2.115 70.808 68.868 -0.292 0.000 1.259 94 T HN -0.164 nan 8.240 nan 0.000 0.520 95 V N 1.853 121.658 119.914 -0.182 0.000 2.482 95 V HA 0.472 4.591 4.120 -0.001 0.000 0.295 95 V C -0.493 175.628 176.094 0.044 0.000 1.026 95 V CA -0.787 61.471 62.300 -0.069 0.000 0.856 95 V CB 1.254 33.066 31.823 -0.019 0.000 1.001 95 V HN 0.840 nan 8.190 nan 0.000 0.424 96 I N 5.949 126.562 120.570 0.072 0.000 2.385 96 I HA 0.526 4.696 4.170 -0.001 0.000 0.294 96 I C -0.488 175.719 176.117 0.151 0.000 0.988 96 I CA -0.343 61.025 61.300 0.112 0.000 1.265 96 I CB 1.471 39.535 38.000 0.106 0.000 1.388 96 I HN 0.400 nan 8.210 nan 0.000 0.480 97 I N 5.394 126.054 120.570 0.149 0.000 2.466 97 I HA 0.652 4.822 4.170 -0.001 0.000 0.289 97 I C -0.351 175.823 176.117 0.095 0.000 1.026 97 I CA -0.457 60.918 61.300 0.126 0.000 1.078 97 I CB 1.978 40.063 38.000 0.142 0.000 1.249 97 I HN 0.632 nan 8.210 nan 0.000 0.429 98 A N 5.337 128.201 122.820 0.073 0.000 2.435 98 A HA 0.658 4.977 4.320 -0.001 0.000 0.304 98 A C -1.538 176.081 177.584 0.059 0.000 1.064 98 A CA -0.496 51.589 52.037 0.080 0.000 0.727 98 A CB 1.749 20.804 19.000 0.091 0.000 1.284 98 A HN 0.797 nan 8.150 nan 0.000 0.415 99 H N 1.039 120.091 119.070 -0.031 0.000 2.524 99 H HA 0.626 5.182 4.556 -0.001 0.000 0.353 99 H C -1.849 173.482 175.328 0.005 0.000 1.136 99 H CA -0.309 55.677 56.048 -0.103 0.000 1.193 99 H CB 1.543 31.244 29.762 -0.102 0.000 1.558 99 H HN 0.719 nan 8.280 nan 0.000 0.515 100 Y N 2.922 122.939 120.300 -0.473 0.000 2.462 100 Y HA 0.586 5.136 4.550 -0.000 0.000 0.346 100 Y C -3.137 172.571 175.900 -0.320 0.000 0.976 100 Y CA -3.248 54.710 58.100 -0.237 0.000 1.044 100 Y CB 1.264 39.636 38.460 -0.148 0.000 1.230 100 Y HN 0.319 nan 8.280 nan 0.000 0.455 101 P HA 0.278 nan 4.420 nan 0.000 0.278 101 P C -2.429 174.981 177.300 0.184 0.000 1.266 101 P CA -1.979 61.215 63.100 0.157 0.000 0.807 101 P CB 1.759 33.564 31.700 0.174 0.000 1.094 102 P HA -0.118 nan 4.420 nan 0.000 0.221 102 P C 1.407 178.770 177.300 0.104 0.000 1.145 102 P CA 1.914 65.091 63.100 0.129 0.000 0.795 102 P CB -0.552 31.207 31.700 0.098 0.000 0.775 103 T N -4.642 109.967 114.554 0.093 0.000 3.148 103 T HA 0.091 4.441 4.350 -0.001 0.000 0.253 103 T C 0.520 175.249 174.700 0.048 0.000 1.134 103 T CA 0.129 62.267 62.100 0.062 0.000 1.051 103 T CB -0.635 68.265 68.868 0.054 0.000 0.959 103 T HN -0.203 nan 8.240 nan 0.000 0.525 104 V N 1.988 121.940 119.914 0.064 0.000 2.555 104 V HA 0.361 4.481 4.120 -0.001 0.000 0.302 104 V C -0.228 175.816 176.094 -0.084 0.000 1.038 104 V CA -1.186 61.112 62.300 -0.004 0.000 0.887 104 V CB 2.012 33.834 31.823 -0.001 0.000 0.991 104 V HN 0.343 nan 8.190 nan 0.000 0.434 105 Q N 2.356 122.075 119.800 -0.135 0.000 2.296 105 Q HA 0.320 4.660 4.340 -0.001 0.000 0.262 105 Q C 1.329 177.107 176.000 -0.370 0.000 0.981 105 Q CA 0.231 55.930 55.803 -0.174 0.000 0.905 105 Q CB 1.590 30.263 28.738 -0.109 0.000 1.186 105 Q HN 0.920 nan 8.270 nan 0.000 0.399 106 A N 3.735 126.288 122.820 -0.444 0.000 2.009 106 A HA -0.233 4.087 4.320 -0.001 0.000 0.222 106 A C 1.936 179.267 177.584 -0.422 0.000 1.175 106 A CA 2.167 53.820 52.037 -0.640 0.000 0.651 106 A CB -0.858 17.989 19.000 -0.254 0.000 0.815 106 A HN 0.926 nan 8.150 nan 0.000 0.459 107 G N -0.819 107.835 108.800 -0.244 0.000 2.418 107 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 107 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 107 G C 1.444 176.244 174.900 -0.167 0.000 1.158 107 G CA 0.954 45.957 45.100 -0.161 0.000 0.771 107 G HN 0.684 nan 8.290 nan 0.000 0.545 108 E N 0.469 120.558 120.200 -0.185 0.000 2.072 108 E HA 0.049 4.399 4.350 -0.001 0.000 0.190 108 E C 2.943 179.445 176.600 -0.163 0.000 0.982 108 E CA 0.590 56.903 56.400 -0.144 0.000 0.803 108 E CB -0.129 29.500 29.700 -0.118 0.000 0.755 108 E HN 0.396 nan 8.360 nan 0.000 0.453 109 A N 1.053 123.709 122.820 -0.273 0.000 1.858 109 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 109 A C 2.421 179.900 177.584 -0.175 0.000 1.190 109 A CA 1.976 53.873 52.037 -0.232 0.000 0.617 109 A CB -1.074 17.657 19.000 -0.448 0.000 0.827 109 A HN 0.162 nan 8.150 nan 0.000 0.443 110 T N -0.404 113.990 114.554 -0.267 0.000 2.665 110 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 110 T C 2.013 176.645 174.700 -0.113 0.000 1.035 110 T CA 1.929 63.869 62.100 -0.266 0.000 1.151 110 T CB -0.231 68.412 68.868 -0.376 0.000 0.862 110 T HN 0.579 nan 8.240 nan 0.000 0.438 111 K N 0.086 120.435 120.400 -0.084 0.000 2.026 111 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 111 K C 2.300 178.894 176.600 -0.010 0.000 1.048 111 K CA 1.305 57.575 56.287 -0.029 0.000 0.929 111 K CB -0.307 32.174 32.500 -0.033 0.000 0.713 111 K HN 0.193 nan 8.250 nan 0.000 0.439 112 I N 0.690 121.247 120.570 -0.021 0.000 2.226 112 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 112 I C 1.850 177.979 176.117 0.021 0.000 1.100 112 I CA 1.077 62.377 61.300 0.000 0.000 1.374 112 I CB -0.026 37.972 38.000 -0.004 0.000 1.057 112 I HN -0.028 nan 8.210 nan 0.000 0.413 113 V N 0.558 120.484 119.914 0.019 0.000 2.358 113 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 113 V C 2.500 178.631 176.094 0.062 0.000 1.047 113 V CA 1.667 63.995 62.300 0.048 0.000 1.035 113 V CB -0.818 31.034 31.823 0.049 0.000 0.658 113 V HN 0.376 nan 8.190 nan 0.000 0.452 114 E N -0.020 120.216 120.200 0.060 0.000 2.118 114 E HA -0.292 4.058 4.350 -0.001 0.000 0.195 114 E C 2.184 178.824 176.600 0.067 0.000 0.992 114 E CA 1.511 57.960 56.400 0.081 0.000 0.804 114 E CB -0.240 29.515 29.700 0.092 0.000 0.741 114 E HN 0.717 nan 8.360 nan 0.000 0.458 115 Q N 0.302 120.134 119.800 0.054 0.000 2.167 115 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 115 Q C 2.274 178.321 176.000 0.078 0.000 0.970 115 Q CA 0.677 56.514 55.803 0.057 0.000 0.855 115 Q CB -0.018 28.743 28.738 0.039 0.000 0.911 115 Q HN 0.249 nan 8.270 nan 0.000 0.438 116 L N -0.153 121.111 121.223 0.068 0.000 2.056 116 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 116 L C 2.241 179.159 176.870 0.079 0.000 1.078 116 L CA 1.393 56.275 54.840 0.069 0.000 0.749 116 L CB -0.598 41.492 42.059 0.051 0.000 0.901 116 L HN 0.359 nan 8.230 nan 0.000 0.433 117 A N -0.199 122.662 122.820 0.068 0.000 1.908 117 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 117 A C 1.845 179.454 177.584 0.043 0.000 1.181 117 A CA 1.995 54.065 52.037 0.055 0.000 0.627 117 A CB -0.621 18.415 19.000 0.059 0.000 0.818 117 A HN 0.487 nan 8.150 nan 0.000 0.445 118 D N -1.625 118.809 120.400 0.057 0.000 2.097 118 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 118 D C 1.721 178.040 176.300 0.031 0.000 0.989 118 D CA 1.750 55.777 54.000 0.045 0.000 0.827 118 D CB -0.509 40.327 40.800 0.060 0.000 0.966 118 D HN 0.605 nan 8.370 nan 0.000 0.456 119 Y N 1.599 121.888 120.300 -0.018 0.000 2.097 119 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 119 Y C 2.277 178.163 175.900 -0.023 0.000 1.152 119 Y CA 1.411 59.492 58.100 -0.032 0.000 1.136 119 Y CB -0.550 37.870 38.460 -0.066 0.000 0.975 119 Y HN -0.090 nan 8.280 nan 0.000 0.498 120 L N -0.384 120.692 121.223 -0.245 0.000 2.046 120 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 120 L C 2.521 179.339 176.870 -0.088 0.000 1.077 120 L CA 1.604 56.335 54.840 -0.181 0.000 0.747 120 L CB -0.642 41.443 42.059 0.042 0.000 0.896 120 L HN 0.297 nan 8.230 nan 0.000 0.432 121 I N 0.037 120.572 120.570 -0.058 0.000 2.163 121 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 121 I C 2.509 178.575 176.117 -0.085 0.000 1.085 121 I CA 1.570 62.844 61.300 -0.043 0.000 1.347 121 I CB -0.827 37.157 38.000 -0.026 0.000 1.044 121 I HN 0.294 nan 8.210 nan 0.000 0.408 122 G N -0.351 108.377 108.800 -0.120 0.000 2.535 122 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 122 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 122 G C 1.280 176.089 174.900 -0.152 0.000 1.122 122 G CA 0.362 45.392 45.100 -0.116 0.000 0.769 122 G HN 0.308 nan 8.290 nan 0.000 0.549 123 V N 0.116 119.904 119.914 -0.210 0.000 3.214 123 V HA 0.159 4.279 4.120 -0.001 0.000 0.330 123 V C 0.727 176.716 176.094 -0.176 0.000 1.403 123 V CA 0.143 62.331 62.300 -0.186 0.000 1.143 123 V CB -0.096 31.545 31.823 -0.303 0.000 1.098 123 V HN 0.434 nan 8.190 nan 0.000 0.463 124 Q N -2.307 117.393 119.800 -0.166 0.000 2.385 124 Q HA -0.225 4.114 4.340 -0.001 0.000 0.215 124 Q C -0.393 175.448 176.000 -0.264 0.000 0.671 124 Q CA 1.165 56.836 55.803 -0.219 0.000 1.335 124 Q CB -2.009 26.558 28.738 -0.284 0.000 1.425 124 Q HN 0.625 nan 8.270 nan 0.000 0.781 125 Y N 0.000 120.324 120.300 0.040 0.000 2.660 125 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 125 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 125 Y CB 0.000 38.648 38.460 0.314 0.000 1.050 125 Y HN 0.000 nan 8.280 nan 0.000 0.758