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 3pyt_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS XRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 R N 2.148 122.647 120.500 -0.002 0.000 2.255 3 R HA 0.771 5.111 4.340 -0.000 0.000 0.326 3 R C -0.733 175.565 176.300 -0.003 0.000 0.986 3 R CA -0.450 55.649 56.100 -0.002 0.000 0.847 3 R CB 1.212 31.510 30.300 -0.003 0.000 1.111 3 R HN 0.531 nan 8.270 nan 0.000 0.452 4 A N 6.255 129.073 122.820 -0.003 0.000 2.774 4 A HA 0.164 4.484 4.320 -0.000 0.000 0.326 4 A C 0.206 177.787 177.584 -0.005 0.000 1.478 4 A CA -0.540 51.495 52.037 -0.004 0.000 1.099 4 A CB 0.042 19.041 19.000 -0.002 0.000 1.148 4 A HN 0.842 nan 8.150 nan 0.000 0.519 5 K N 1.189 121.585 120.400 -0.007 0.000 2.285 5 K HA 0.052 4.372 4.320 -0.000 0.000 0.255 5 K C 0.942 177.535 176.600 -0.011 0.000 1.000 5 K CA 0.679 56.961 56.287 -0.009 0.000 0.887 5 K CB 0.355 32.849 32.500 -0.010 0.000 0.997 5 K HN 0.535 nan 8.250 nan 0.000 0.510 6 T N 1.094 115.639 114.554 -0.015 0.000 2.643 6 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 6 T C 1.084 175.771 174.700 -0.023 0.000 1.045 6 T CA 1.080 63.168 62.100 -0.020 0.000 1.155 6 T CB -0.824 68.027 68.868 -0.028 0.000 0.863 6 T HN 0.962 nan 8.240 nan 0.000 0.420 7 G N 0.942 109.726 108.800 -0.026 0.000 2.601 7 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 7 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 7 G C 1.022 175.902 174.900 -0.033 0.000 1.289 7 G CA 1.144 46.229 45.100 -0.026 0.000 0.920 7 G HN 0.988 nan 8.290 nan 0.000 0.571 8 V N -1.208 118.690 119.914 -0.028 0.000 2.226 8 V HA -0.309 3.811 4.120 -0.000 0.000 0.254 8 V C 2.981 179.054 176.094 -0.035 0.000 1.065 8 V CA 3.744 66.026 62.300 -0.029 0.000 1.039 8 V CB -1.892 29.920 31.823 -0.019 0.000 0.653 8 V HN 1.813 nan 8.190 nan 0.000 0.450 9 V N 0.513 120.413 119.914 -0.024 0.000 2.308 9 V HA -0.500 3.620 4.120 -0.000 0.000 0.251 9 V C 2.749 178.828 176.094 -0.025 0.000 1.055 9 V CA 3.609 65.898 62.300 -0.018 0.000 1.105 9 V CB -1.103 30.711 31.823 -0.014 0.000 0.785 9 V HN 0.703 nan 8.190 nan 0.000 0.479 10 R N -0.459 120.007 120.500 -0.056 0.000 2.092 10 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 10 R C 2.538 178.721 176.300 -0.196 0.000 1.119 10 R CA 1.750 57.791 56.100 -0.099 0.000 0.970 10 R CB -0.340 29.871 30.300 -0.148 0.000 0.864 10 R HN 0.536 nan 8.270 nan 0.000 0.440 11 R N 0.748 121.140 120.500 -0.181 0.000 2.103 11 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 11 R C 2.136 178.414 176.300 -0.036 0.000 1.142 11 R CA 1.769 57.778 56.100 -0.151 0.000 0.960 11 R CB -0.140 30.107 30.300 -0.089 0.000 0.858 11 R HN 0.271 nan 8.270 nan 0.000 0.439 12 R N 0.118 120.608 120.500 -0.016 0.000 2.073 12 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 12 R C 2.405 178.733 176.300 0.048 0.000 1.120 12 R CA 1.425 57.534 56.100 0.014 0.000 0.967 12 R CB -0.115 30.188 30.300 0.005 0.000 0.862 12 R HN 0.194 nan 8.270 nan 0.000 0.436 13 K N -0.623 119.819 120.400 0.071 0.000 2.147 13 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 13 K C 1.868 178.560 176.600 0.153 0.000 1.049 13 K CA 1.253 57.601 56.287 0.101 0.000 0.936 13 K CB -0.077 32.493 32.500 0.117 0.000 0.722 13 K HN 0.228 nan 8.250 nan 0.000 0.446 14 H N 0.842 119.900 119.070 -0.020 0.000 2.299 14 H HA 0.003 4.559 4.556 -0.000 0.000 0.302 14 H C 1.895 177.207 175.328 -0.027 0.000 1.078 14 H CA 1.111 57.144 56.048 -0.025 0.000 1.323 14 H CB 0.057 29.807 29.762 -0.020 0.000 1.381 14 H HN -0.017 nan 8.280 nan 0.000 0.498 15 K N 0.846 121.320 120.400 0.123 0.000 2.034 15 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 15 K C 2.141 178.749 176.600 0.013 0.000 1.051 15 K CA 1.427 57.742 56.287 0.047 0.000 0.931 15 K CB -0.314 32.204 32.500 0.030 0.000 0.715 15 K HN 0.237 nan 8.250 nan 0.000 0.446 16 K N 0.819 121.228 120.400 0.016 0.000 2.097 16 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 16 K C 2.147 178.733 176.600 -0.024 0.000 1.052 16 K CA 1.843 58.129 56.287 -0.003 0.000 0.932 16 K CB -0.148 32.355 32.500 0.005 0.000 0.716 16 K HN 0.124 nan 8.250 nan 0.000 0.455 17 I N 0.198 120.745 120.570 -0.038 0.000 2.277 17 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 17 I C 1.959 178.037 176.117 -0.066 0.000 1.094 17 I CA 0.257 61.516 61.300 -0.068 0.000 1.393 17 I CB -0.174 37.756 38.000 -0.116 0.000 1.078 17 I HN 0.172 nan 8.210 nan 0.000 0.417 18 L N 1.291 122.480 121.223 -0.056 0.000 2.089 18 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 18 L C 2.402 179.232 176.870 -0.065 0.000 1.079 18 L CA 1.832 56.643 54.840 -0.050 0.000 0.758 18 L CB -1.285 40.758 42.059 -0.026 0.000 0.891 18 L HN 0.261 nan 8.230 nan 0.000 0.433 19 K N -0.908 119.458 120.400 -0.056 0.000 1.977 19 K HA -0.207 4.113 4.320 -0.000 0.000 0.218 19 K C 1.917 178.456 176.600 -0.102 0.000 1.051 19 K CA 1.097 57.344 56.287 -0.067 0.000 0.953 19 K CB -0.538 31.935 32.500 -0.044 0.000 0.727 19 K HN 0.121 nan 8.250 nan 0.000 0.445 20 L N 0.811 121.981 121.223 -0.089 0.000 2.089 20 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 20 L C 2.332 179.065 176.870 -0.228 0.000 1.079 20 L CA 1.880 56.655 54.840 -0.108 0.000 0.758 20 L CB -1.687 40.341 42.059 -0.051 0.000 0.891 20 L HN 0.272 nan 8.230 nan 0.000 0.433 21 A N -1.483 121.217 122.820 -0.199 0.000 2.252 21 A HA -0.028 4.292 4.320 -0.000 0.000 0.207 21 A C 1.043 178.322 177.584 -0.507 0.000 1.194 21 A CA 0.021 51.868 52.037 -0.317 0.000 0.809 21 A CB -0.405 18.611 19.000 0.026 0.000 0.814 21 A HN 0.072 nan 8.150 nan 0.000 0.482 22 K N -0.418 119.756 120.400 -0.376 0.000 2.436 22 K HA 0.277 4.597 4.320 -0.000 0.000 0.275 22 K C 1.324 177.718 176.600 -0.344 0.000 0.999 22 K CA 0.870 56.995 56.287 -0.270 0.000 0.980 22 K CB 0.248 32.649 32.500 -0.166 0.000 0.919 22 K HN 0.728 nan 8.250 nan 0.000 0.484 23 G N 1.994 110.689 108.800 -0.176 0.000 2.205 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 23 G C 0.182 175.114 174.900 0.053 0.000 0.980 23 G CA 0.150 45.201 45.100 -0.082 0.000 0.632 23 G HN 0.595 nan 8.290 nan 0.000 0.533 24 Y N -0.495 119.824 120.300 0.031 0.000 2.379 24 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 24 Y C 1.229 177.196 175.900 0.110 0.000 1.238 24 Y CA -0.955 57.191 58.100 0.077 0.000 1.405 24 Y CB 0.482 38.975 38.460 0.055 0.000 1.310 24 Y HN 0.287 nan 8.280 nan 0.000 0.569 25 W N 3.589 124.987 121.300 0.163 0.000 2.264 25 W HA 0.200 4.860 4.660 -0.000 0.000 0.331 25 W C 0.675 177.229 176.519 0.057 0.000 1.364 25 W CA 0.715 58.107 57.345 0.079 0.000 1.253 25 W CB -0.014 29.471 29.460 0.042 0.000 1.215 25 W HN 0.908 nan 8.180 nan 0.000 0.561 26 G N 5.088 113.478 108.800 -0.683 0.000 2.723 26 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.356 26 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.356 26 G C 0.893 175.758 174.900 -0.057 0.000 1.164 26 G CA 1.376 46.214 45.100 -0.437 0.000 0.939 26 G HN 0.713 nan 8.290 nan 0.000 0.570 27 L N 1.131 122.409 121.223 0.091 0.000 2.446 27 L HA 0.249 4.589 4.340 -0.000 0.000 0.219 27 L C 2.900 179.821 176.870 0.084 0.000 1.116 27 L CA 0.645 55.527 54.840 0.070 0.000 0.844 27 L CB -0.116 41.992 42.059 0.081 0.000 0.970 27 L HN 0.433 nan 8.230 nan 0.000 0.457 28 R N -0.840 119.743 120.500 0.139 0.000 2.316 28 R HA -0.028 4.312 4.340 -0.000 0.000 0.202 28 R C 1.442 177.856 176.300 0.191 0.000 1.029 28 R CA 1.030 57.213 56.100 0.137 0.000 1.018 28 R CB -0.177 30.198 30.300 0.124 0.000 0.888 28 R HN 0.360 nan 8.270 nan 0.000 0.471 29 S N 0.178 115.959 115.700 0.136 0.000 2.574 29 S HA 0.196 4.666 4.470 -0.000 0.000 0.242 29 S C 0.069 174.678 174.600 0.016 0.000 0.982 29 S CA -0.587 57.657 58.200 0.073 0.000 0.977 29 S CB 0.394 63.613 63.200 0.031 0.000 0.814 29 S HN 0.013 nan 8.310 nan 0.000 0.464 30 K N 2.062 122.474 120.400 0.020 0.000 3.050 30 K HA 0.411 4.731 4.320 -0.000 0.000 0.185 30 K C -0.863 175.738 176.600 0.002 0.000 1.147 30 K CA -0.070 56.219 56.287 0.003 0.000 0.916 30 K CB 0.456 32.956 32.500 -0.002 0.000 1.119 30 K HN 0.469 nan 8.250 nan 0.000 0.605 34 K N 1.693 122.071 120.400 -0.037 0.000 2.063 34 K HA 0.001 4.321 4.320 -0.000 0.000 0.208 34 K C 2.024 178.604 176.600 -0.034 0.000 1.048 34 K CA 1.667 57.941 56.287 -0.021 0.000 0.928 34 K CB -0.258 32.247 32.500 0.009 0.000 0.713 34 K HN 0.340 nan 8.250 nan 0.000 0.442 35 A N 2.119 124.926 122.820 -0.022 0.000 1.882 35 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 35 A C 2.304 179.835 177.584 -0.088 0.000 1.253 35 A CA 2.346 54.380 52.037 -0.006 0.000 0.664 35 A CB -0.764 18.217 19.000 -0.032 0.000 0.838 35 A HN 0.358 nan 8.150 nan 0.000 0.460 36 R N -0.393 119.990 120.500 -0.195 0.000 2.070 36 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 36 R C 2.165 178.186 176.300 -0.465 0.000 1.138 36 R CA 1.867 57.724 56.100 -0.404 0.000 0.936 36 R CB -0.465 29.540 30.300 -0.493 0.000 0.839 36 R HN 0.712 nan 8.270 nan 0.000 0.429 37 E N -0.652 119.412 120.200 -0.226 0.000 2.169 37 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 37 E C 1.864 178.446 176.600 -0.030 0.000 1.016 37 E CA 2.154 58.550 56.400 -0.007 0.000 0.817 37 E CB -0.109 29.599 29.700 0.012 0.000 0.736 37 E HN 0.459 nan 8.360 nan 0.000 0.462 38 T N 1.085 115.568 114.554 -0.117 0.000 2.732 38 T HA -0.067 4.283 4.350 -0.000 0.000 0.261 38 T C 1.946 176.535 174.700 -0.186 0.000 1.040 38 T CA 0.643 62.623 62.100 -0.199 0.000 1.145 38 T CB -0.180 68.516 68.868 -0.287 0.000 0.866 38 T HN 0.089 nan 8.240 nan 0.000 0.427 39 L N -0.046 121.113 121.223 -0.107 0.000 2.079 39 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 39 L C 2.308 179.179 176.870 0.001 0.000 1.081 39 L CA 1.452 56.280 54.840 -0.021 0.000 0.752 39 L CB -0.654 41.378 42.059 -0.045 0.000 0.896 39 L HN 0.301 nan 8.230 nan 0.000 0.433 40 F N -0.042 119.861 119.950 -0.078 0.000 2.043 40 F HA -0.384 4.143 4.527 -0.000 0.000 0.297 40 F C 2.654 178.369 175.800 -0.142 0.000 1.118 40 F CA 0.998 58.943 58.000 -0.092 0.000 1.202 40 F CB -0.238 38.707 39.000 -0.091 0.000 0.965 40 F HN 0.124 nan 8.300 nan 0.000 0.482 41 A N -0.168 122.648 122.820 -0.007 0.000 1.898 41 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 41 A C 2.277 179.602 177.584 -0.432 0.000 1.181 41 A CA 1.459 53.323 52.037 -0.288 0.000 0.620 41 A CB -1.268 17.461 19.000 -0.452 0.000 0.819 41 A HN 0.381 nan 8.150 nan 0.000 0.442 42 A N -0.183 122.453 122.820 -0.306 0.000 1.884 42 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 42 A C 2.499 180.085 177.584 0.004 0.000 1.197 42 A CA 2.478 54.436 52.037 -0.132 0.000 0.637 42 A CB -1.690 17.303 19.000 -0.011 0.000 0.827 42 A HN 0.873 nan 8.150 nan 0.000 0.450 43 G N -0.123 108.698 108.800 0.036 0.000 2.628 43 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.217 43 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.217 43 G C 1.370 176.318 174.900 0.080 0.000 1.240 43 G CA 1.451 46.598 45.100 0.078 0.000 0.792 43 G HN 0.567 nan 8.290 nan 0.000 0.593 44 N N -0.041 118.678 118.700 0.032 0.000 2.061 44 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 44 N C 1.958 177.551 175.510 0.139 0.000 1.030 44 N CA 1.305 54.381 53.050 0.043 0.000 0.856 44 N CB -0.694 37.791 38.487 -0.004 0.000 1.023 44 N HN 0.644 nan 8.380 nan 0.000 0.424 45 Y N 0.735 120.961 120.300 -0.124 0.000 2.114 45 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 45 Y C 2.437 178.089 175.900 -0.414 0.000 1.165 45 Y CA 0.716 58.608 58.100 -0.347 0.000 1.148 45 Y CB -0.133 38.169 38.460 -0.262 0.000 0.972 45 Y HN 0.133 nan 8.280 nan 0.000 0.504 46 A N -0.174 122.686 122.820 0.067 0.000 1.832 46 A HA -0.273 4.047 4.320 -0.000 0.000 0.214 46 A C 1.943 179.607 177.584 0.132 0.000 1.200 46 A CA 1.489 53.590 52.037 0.106 0.000 0.610 46 A CB -1.655 17.427 19.000 0.136 0.000 0.842 46 A HN 0.623 nan 8.150 nan 0.000 0.444 47 Y N 0.761 121.076 120.300 0.026 0.000 2.133 47 Y HA -0.331 4.219 4.550 -0.000 0.000 0.279 47 Y C 2.525 178.438 175.900 0.021 0.000 1.209 47 Y CA 2.181 60.297 58.100 0.027 0.000 1.152 47 Y CB -0.319 38.154 38.460 0.022 0.000 0.961 47 Y HN 0.330 nan 8.280 nan 0.000 0.512 48 A N -0.573 122.440 122.820 0.321 0.000 1.898 48 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 48 A C 1.757 179.432 177.584 0.152 0.000 1.181 48 A CA 1.752 53.914 52.037 0.208 0.000 0.620 48 A CB -0.952 18.098 19.000 0.083 0.000 0.819 48 A HN 0.661 nan 8.150 nan 0.000 0.442 49 H N -0.313 118.779 119.070 0.038 0.000 2.524 49 H HA 0.081 4.637 4.556 -0.000 0.000 0.282 49 H C 2.051 177.359 175.328 -0.033 0.000 1.016 49 H CA 0.938 56.976 56.048 -0.017 0.000 1.270 49 H CB -0.121 29.637 29.762 -0.007 0.000 1.394 49 H HN 0.491 nan 8.280 nan 0.000 0.568 50 R N 0.354 120.901 120.500 0.077 0.000 2.153 50 R HA 0.012 4.352 4.340 -0.000 0.000 0.218 50 R C 1.761 178.034 176.300 -0.046 0.000 1.072 50 R CA 0.511 56.612 56.100 0.001 0.000 0.990 50 R CB 0.256 30.529 30.300 -0.045 0.000 0.889 50 R HN 0.210 nan 8.270 nan 0.000 0.452 51 K N 0.148 120.503 120.400 -0.075 0.000 2.305 51 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 51 K C 1.979 178.560 176.600 -0.032 0.000 1.047 51 K CA 0.411 56.651 56.287 -0.078 0.000 0.976 51 K CB 0.144 32.583 32.500 -0.101 0.000 0.765 51 K HN 0.103 nan 8.250 nan 0.000 0.474 52 R N 0.810 121.303 120.500 -0.011 0.000 2.075 52 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 52 R C 2.264 178.511 176.300 -0.089 0.000 1.114 52 R CA 0.652 56.724 56.100 -0.046 0.000 0.972 52 R CB -0.078 30.194 30.300 -0.048 0.000 0.869 52 R HN 0.065 nan 8.270 nan 0.000 0.437 53 R N 1.101 121.562 120.500 -0.065 0.000 2.154 53 R HA -0.216 4.124 4.340 -0.000 0.000 0.248 53 R C 1.550 177.838 176.300 -0.021 0.000 1.155 53 R CA 1.755 57.816 56.100 -0.066 0.000 0.979 53 R CB 0.064 30.387 30.300 0.039 0.000 0.869 53 R HN -0.050 nan 8.270 nan 0.000 0.452 54 K N 0.358 120.753 120.400 -0.008 0.000 1.974 54 K HA -0.165 4.155 4.320 -0.000 0.000 0.226 54 K C 1.903 178.448 176.600 -0.091 0.000 1.039 54 K CA 2.215 58.495 56.287 -0.012 0.000 1.022 54 K CB -0.454 32.044 32.500 -0.004 0.000 0.746 54 K HN 0.223 nan 8.250 nan 0.000 0.445 55 R N 1.195 121.640 120.500 -0.092 0.000 2.174 55 R HA -0.227 4.113 4.340 -0.000 0.000 0.253 55 R C 1.739 177.912 176.300 -0.210 0.000 1.165 55 R CA 1.721 57.747 56.100 -0.122 0.000 0.984 55 R CB -0.932 29.311 30.300 -0.096 0.000 0.873 55 R HN 0.331 nan 8.270 nan 0.000 0.456 56 D N 0.415 120.656 120.400 -0.265 0.000 2.127 56 D HA -0.170 4.470 4.640 -0.000 0.000 0.190 56 D C 1.847 177.795 176.300 -0.586 0.000 1.000 56 D CA 1.503 55.245 54.000 -0.429 0.000 0.839 56 D CB -0.261 40.217 40.800 -0.537 0.000 0.955 56 D HN 0.214 nan 8.370 nan 0.000 0.446 57 F N 0.711 120.337 119.950 -0.541 0.000 2.118 57 F HA 0.017 4.544 4.527 -0.000 0.000 0.293 57 F C 2.651 177.758 175.800 -1.155 0.000 1.102 57 F CA 0.594 57.975 58.000 -1.031 0.000 1.247 57 F CB -0.262 37.889 39.000 -1.416 0.000 1.017 57 F HN -0.222 nan 8.300 nan 0.000 0.475 58 R N 0.195 120.319 120.500 -0.628 0.000 2.259 58 R HA -0.354 3.986 4.340 -0.000 0.000 0.247 58 R C 2.189 178.400 176.300 -0.148 0.000 1.114 58 R CA 2.478 58.475 56.100 -0.171 0.000 0.926 58 R CB -0.810 29.449 30.300 -0.068 0.000 0.937 58 R HN 0.236 nan 8.270 nan 0.000 0.434 59 R N 0.631 120.997 120.500 -0.222 0.000 2.088 59 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 59 R C 2.399 178.599 176.300 -0.167 0.000 1.136 59 R CA 1.810 57.797 56.100 -0.189 0.000 0.926 59 R CB -0.592 29.585 30.300 -0.206 0.000 0.837 59 R HN 0.272 nan 8.270 nan 0.000 0.429 60 L N 0.222 121.298 121.223 -0.244 0.000 1.997 60 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 60 L C 1.933 178.830 176.870 0.045 0.000 1.074 60 L CA 2.096 56.850 54.840 -0.144 0.000 0.763 60 L CB -1.087 40.856 42.059 -0.193 0.000 0.890 60 L HN 0.426 nan 8.230 nan 0.000 0.434 61 W N 0.321 121.639 121.300 0.029 0.000 2.298 61 W HA -0.285 4.375 4.660 -0.000 0.000 0.328 61 W C 2.632 179.120 176.519 -0.052 0.000 1.259 61 W CA 0.619 57.967 57.345 0.005 0.000 1.251 61 W CB -1.502 27.977 29.460 0.032 0.000 1.161 61 W HN 0.152 nan 8.180 nan 0.000 0.466 62 I N 0.309 120.968 120.570 0.148 0.000 2.091 62 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 62 I C 2.399 178.465 176.117 -0.086 0.000 1.046 62 I CA 1.331 62.581 61.300 -0.084 0.000 1.306 62 I CB -1.974 35.813 38.000 -0.356 0.000 1.018 62 I HN -0.161 nan 8.210 nan 0.000 0.404 63 V N 1.241 121.107 119.914 -0.080 0.000 2.277 63 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 63 V C 2.742 178.824 176.094 -0.021 0.000 1.067 63 V CA 1.976 64.240 62.300 -0.060 0.000 1.047 63 V CB -0.872 30.920 31.823 -0.051 0.000 0.649 63 V HN 0.389 nan 8.190 nan 0.000 0.447 64 R N -0.326 120.181 120.500 0.011 0.000 2.097 64 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 64 R C 2.200 178.467 176.300 -0.054 0.000 1.135 64 R CA 2.166 58.266 56.100 -0.001 0.000 0.934 64 R CB -0.872 29.456 30.300 0.046 0.000 0.846 64 R HN 0.467 nan 8.270 nan 0.000 0.431 65 I N 1.444 121.984 120.570 -0.050 0.000 2.039 65 I HA -0.366 3.804 4.170 -0.000 0.000 0.233 65 I C 2.326 178.454 176.117 0.019 0.000 1.040 65 I CA 1.736 62.993 61.300 -0.071 0.000 1.308 65 I CB -0.733 37.260 38.000 -0.012 0.000 1.035 65 I HN 0.153 nan 8.210 nan 0.000 0.392 66 N N 0.755 119.502 118.700 0.077 0.000 2.133 66 N HA -0.255 4.485 4.740 -0.000 0.000 0.193 66 N C 1.673 177.234 175.510 0.086 0.000 1.012 66 N CA 1.936 55.056 53.050 0.117 0.000 0.871 66 N CB -0.282 38.248 38.487 0.071 0.000 1.011 66 N HN 0.467 nan 8.380 nan 0.000 0.435 67 A N -0.488 122.355 122.820 0.037 0.000 2.019 67 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 67 A C 2.232 179.845 177.584 0.048 0.000 1.164 67 A CA 1.836 53.893 52.037 0.034 0.000 0.644 67 A CB -0.811 18.193 19.000 0.007 0.000 0.805 67 A HN 0.455 nan 8.150 nan 0.000 0.449 68 A N -0.229 122.605 122.820 0.023 0.000 1.832 68 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 68 A C 2.213 179.932 177.584 0.225 0.000 1.242 68 A CA 1.312 53.364 52.037 0.027 0.000 0.603 68 A CB -1.470 17.340 19.000 -0.317 0.000 0.902 68 A HN 1.164 nan 8.150 nan 0.000 0.455 69 C N -0.786 118.738 119.300 0.374 0.000 2.479 69 C HA 0.260 4.720 4.460 -0.000 0.000 0.292 69 C C 2.191 177.343 174.990 0.270 0.000 1.497 69 C CA 0.564 59.807 59.018 0.375 0.000 1.714 69 C CB -2.189 25.931 27.740 0.634 0.000 1.610 69 C HN 0.573 nan 8.230 nan 0.000 0.589 70 R N 0.198 120.830 120.500 0.219 0.000 2.210 70 R HA 0.038 4.378 4.340 -0.000 0.000 0.203 70 R C 2.433 178.845 176.300 0.187 0.000 1.010 70 R CA 0.557 56.763 56.100 0.176 0.000 1.008 70 R CB -0.137 30.240 30.300 0.129 0.000 0.923 70 R HN 0.655 nan 8.270 nan 0.000 0.469 71 Q N -0.845 119.097 119.800 0.237 0.000 2.124 71 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 71 Q C 0.826 177.021 176.000 0.325 0.000 0.977 71 Q CA 1.274 57.238 55.803 0.269 0.000 0.850 71 Q CB 0.042 28.977 28.738 0.328 0.000 0.901 71 Q HN 0.620 nan 8.270 nan 0.000 0.429 72 H N -0.715 118.436 119.070 0.134 0.000 2.536 72 H HA 0.197 4.753 4.556 -0.000 0.000 0.276 72 H C 0.285 175.654 175.328 0.067 0.000 1.019 72 H CA -0.156 55.944 56.048 0.087 0.000 1.159 72 H CB 0.244 30.048 29.762 0.071 0.000 1.373 72 H HN 0.360 nan 8.280 nan 0.000 0.584 73 G N 1.841 110.759 108.800 0.198 0.000 2.415 73 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.283 73 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.283 73 G C -0.217 174.756 174.900 0.122 0.000 1.014 73 G CA 0.549 45.727 45.100 0.129 0.000 1.323 73 G HN 0.560 nan 8.290 nan 0.000 0.502 74 L N -2.864 118.445 121.223 0.144 0.000 3.075 74 L HA 0.628 4.968 4.340 -0.000 0.000 0.274 74 L C -0.521 176.450 176.870 0.168 0.000 1.006 74 L CA -1.679 53.242 54.840 0.135 0.000 0.972 74 L CB 0.537 42.665 42.059 0.115 0.000 1.515 74 L HN 0.058 nan 8.230 nan 0.000 0.402 75 N N 0.832 119.626 118.700 0.157 0.000 2.479 75 N HA 0.062 4.802 4.740 -0.000 0.000 0.257 75 N C 0.296 175.946 175.510 0.234 0.000 1.232 75 N CA 0.174 53.332 53.050 0.179 0.000 0.920 75 N CB 0.610 39.188 38.487 0.151 0.000 1.105 75 N HN 0.932 nan 8.380 nan 0.000 0.444 76 Y N 1.822 122.179 120.300 0.094 0.000 2.256 76 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 76 Y C 2.329 178.291 175.900 0.103 0.000 1.155 76 Y CA 1.963 60.092 58.100 0.049 0.000 1.203 76 Y CB -0.054 38.395 38.460 -0.018 0.000 0.980 76 Y HN 0.640 nan 8.280 nan 0.000 0.530 77 S N -1.108 114.743 115.700 0.251 0.000 2.442 77 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 77 S C 1.624 176.271 174.600 0.079 0.000 1.007 77 S CA 1.529 59.828 58.200 0.165 0.000 0.965 77 S CB -0.981 62.319 63.200 0.167 0.000 0.773 77 S HN 0.683 nan 8.310 nan 0.000 0.504 78 T N -1.899 112.726 114.554 0.119 0.000 3.056 78 T HA 0.228 4.578 4.350 -0.000 0.000 0.241 78 T C 1.375 176.169 174.700 0.157 0.000 1.006 78 T CA 0.271 62.466 62.100 0.159 0.000 1.115 78 T CB -0.848 68.099 68.868 0.130 0.000 0.939 78 T HN 0.247 nan 8.240 nan 0.000 0.462 79 F N 2.903 122.822 119.950 -0.051 0.000 2.063 79 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 79 F C 1.721 177.428 175.800 -0.155 0.000 1.105 79 F CA 0.765 58.702 58.000 -0.105 0.000 1.215 79 F CB -0.947 37.998 39.000 -0.091 0.000 0.972 79 F HN 0.058 nan 8.300 nan 0.000 0.483 80 I N 0.165 120.852 120.570 0.194 0.000 2.361 80 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 80 I C 2.451 178.618 176.117 0.084 0.000 1.133 80 I CA 1.489 62.775 61.300 -0.025 0.000 1.413 80 I CB -1.154 36.502 38.000 -0.573 0.000 1.073 80 I HN 0.274 nan 8.210 nan 0.000 0.424 81 H N 0.554 119.606 119.070 -0.030 0.000 2.299 81 H HA -0.053 4.503 4.556 -0.000 0.000 0.302 81 H C 2.261 177.571 175.328 -0.029 0.000 1.078 81 H CA 1.708 57.742 56.048 -0.023 0.000 1.323 81 H CB -0.825 28.928 29.762 -0.014 0.000 1.381 81 H HN 0.249 nan 8.280 nan 0.000 0.498 82 G N 0.926 109.657 108.800 -0.114 0.000 2.553 82 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 82 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 82 G C 1.748 176.558 174.900 -0.149 0.000 1.195 82 G CA 1.291 46.252 45.100 -0.232 0.000 0.779 82 G HN 0.408 nan 8.290 nan 0.000 0.577 83 L N 0.387 121.560 121.223 -0.083 0.000 2.151 83 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 83 L C 2.697 179.563 176.870 -0.006 0.000 1.084 83 L CA 1.918 56.740 54.840 -0.030 0.000 0.764 83 L CB -0.467 41.636 42.059 0.074 0.000 0.891 83 L HN 0.122 nan 8.230 nan 0.000 0.435 84 K N -0.544 119.870 120.400 0.022 0.000 2.007 84 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 84 K C 2.116 178.717 176.600 0.001 0.000 1.047 84 K CA 1.147 57.458 56.287 0.040 0.000 0.937 84 K CB -0.111 32.454 32.500 0.108 0.000 0.718 84 K HN -0.028 nan 8.250 nan 0.000 0.438 85 K N 0.374 120.743 120.400 -0.051 0.000 2.009 85 K HA -0.070 4.250 4.320 -0.000 0.000 0.210 85 K C 2.010 178.564 176.600 -0.077 0.000 1.049 85 K CA 1.544 57.776 56.287 -0.092 0.000 0.929 85 K CB -0.826 31.552 32.500 -0.204 0.000 0.714 85 K HN 0.221 nan 8.250 nan 0.000 0.440 86 A N 0.178 122.943 122.820 -0.093 0.000 2.204 86 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 86 A C 1.649 179.203 177.584 -0.050 0.000 1.165 86 A CA 2.115 54.103 52.037 -0.081 0.000 0.671 86 A CB -0.838 18.103 19.000 -0.099 0.000 0.792 86 A HN 0.516 nan 8.150 nan 0.000 0.473 87 G N -0.964 107.816 108.800 -0.033 0.000 2.189 87 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 87 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 87 G C 0.332 175.225 174.900 -0.010 0.000 0.975 87 G CA 0.462 45.552 45.100 -0.017 0.000 0.644 87 G HN 1.534 nan 8.290 nan 0.000 0.537 88 I N -1.585 118.977 120.570 -0.012 0.000 2.308 88 I HA 0.572 4.742 4.170 -0.000 0.000 0.293 88 I C 1.115 177.240 176.117 0.013 0.000 1.078 88 I CA -0.069 61.229 61.300 -0.003 0.000 1.292 88 I CB 1.202 39.196 38.000 -0.009 0.000 1.423 88 I HN 0.180 nan 8.210 nan 0.000 0.493 89 E N 4.795 125.003 120.200 0.013 0.000 2.409 89 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 89 E C 1.727 178.338 176.600 0.018 0.000 1.024 89 E CA 0.745 57.157 56.400 0.019 0.000 0.861 89 E CB 0.343 30.051 29.700 0.014 0.000 0.788 89 E HN 0.806 nan 8.360 nan 0.000 0.521 90 V N 1.367 121.291 119.914 0.016 0.000 2.215 90 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 90 V C 0.781 176.885 176.094 0.017 0.000 1.054 90 V CA 2.440 64.748 62.300 0.013 0.000 1.012 90 V CB -0.382 31.450 31.823 0.016 0.000 0.639 90 V HN 0.289 nan 8.190 nan 0.000 0.448 91 D N 0.910 121.337 120.400 0.044 0.000 2.429 91 D HA 0.099 4.739 4.640 -0.000 0.000 0.253 91 D C 0.259 176.573 176.300 0.023 0.000 1.294 91 D CA -0.085 53.943 54.000 0.045 0.000 1.063 91 D CB -0.415 40.454 40.800 0.115 0.000 1.096 91 D HN 0.684 nan 8.370 nan 0.000 0.516 92 R N 1.324 121.815 120.500 -0.015 0.000 2.351 92 R HA 0.160 4.500 4.340 -0.000 0.000 0.318 92 R C 1.012 177.250 176.300 -0.103 0.000 1.055 92 R CA -0.320 55.762 56.100 -0.031 0.000 0.968 92 R CB 0.367 30.634 30.300 -0.055 0.000 0.974 92 R HN -0.098 nan 8.270 nan 0.000 0.439 93 K N 2.040 122.429 120.400 -0.019 0.000 2.259 93 K HA -0.301 4.019 4.320 -0.000 0.000 0.206 93 K C 1.436 177.748 176.600 -0.480 0.000 1.044 93 K CA 1.935 58.209 56.287 -0.021 0.000 0.931 93 K CB -0.301 32.369 32.500 0.283 0.000 0.726 93 K HN 0.708 nan 8.250 nan 0.000 0.467 94 N N 0.618 118.789 118.700 -0.883 0.000 2.069 94 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 94 N C 1.188 176.094 175.510 -1.006 0.000 1.031 94 N CA 1.447 53.395 53.050 -1.835 0.000 0.852 94 N CB -0.040 37.731 38.487 -1.193 0.000 1.018 94 N HN 0.202 nan 8.380 nan 0.000 0.423 95 L N -0.179 120.735 121.223 -0.515 0.000 2.567 95 L HA 0.284 4.624 4.340 -0.000 0.000 0.225 95 L C 1.669 178.423 176.870 -0.193 0.000 1.119 95 L CA 0.250 54.912 54.840 -0.297 0.000 0.871 95 L CB -0.173 41.777 42.059 -0.182 0.000 1.036 95 L HN 0.074 nan 8.230 nan 0.000 0.459 96 A N 0.323 123.034 122.820 -0.182 0.000 2.253 96 A HA -0.165 4.155 4.320 -0.000 0.000 0.203 96 A C 1.618 179.082 177.584 -0.200 0.000 1.272 96 A CA 1.005 52.982 52.037 -0.099 0.000 0.847 96 A CB -0.760 18.216 19.000 -0.039 0.000 0.772 96 A HN 0.566 nan 8.150 nan 0.000 0.494 97 D N -0.162 120.093 120.400 -0.241 0.000 2.338 97 D HA -0.035 4.605 4.640 -0.000 0.000 0.239 97 D C 1.227 177.438 176.300 -0.148 0.000 1.095 97 D CA -0.079 53.805 54.000 -0.193 0.000 0.888 97 D CB -0.123 40.563 40.800 -0.189 0.000 0.899 97 D HN 0.498 nan 8.370 nan 0.000 0.525 98 L N 1.216 122.365 121.223 -0.122 0.000 1.910 98 L HA -0.238 4.102 4.340 -0.000 0.000 0.221 98 L C 2.845 179.639 176.870 -0.125 0.000 1.084 98 L CA 1.644 56.448 54.840 -0.060 0.000 0.779 98 L CB -1.033 41.058 42.059 0.054 0.000 0.888 98 L HN 0.132 nan 8.230 nan 0.000 0.432 99 A N -0.424 122.225 122.820 -0.285 0.000 1.629 99 A HA -0.359 3.961 4.320 -0.000 0.000 0.323 99 A C 2.101 179.532 177.584 -0.256 0.000 3.767 99 A CA 3.472 55.169 52.037 -0.567 0.000 0.895 99 A CB -1.790 16.672 19.000 -0.897 0.000 0.766 99 A HN 0.346 nan 8.150 nan 0.000 0.562 100 V N -0.296 119.513 119.914 -0.176 0.000 2.283 100 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 100 V C 1.411 177.474 176.094 -0.051 0.000 1.039 100 V CA 2.058 64.302 62.300 -0.093 0.000 1.016 100 V CB -0.916 30.867 31.823 -0.066 0.000 0.650 100 V HN 0.775 nan 8.190 nan 0.000 0.449 101 R N -0.161 120.312 120.500 -0.043 0.000 2.828 101 R HA 0.537 4.877 4.340 -0.000 0.000 0.264 101 R C -0.257 176.042 176.300 -0.003 0.000 1.022 101 R CA -0.824 55.266 56.100 -0.017 0.000 1.021 101 R CB 0.367 30.657 30.300 -0.015 0.000 1.163 101 R HN 0.074 nan 8.270 nan 0.000 0.494 102 E N -0.101 120.109 120.200 0.015 0.000 2.199 102 E HA -0.143 4.207 4.350 -0.000 0.000 0.208 102 E C -1.638 175.001 176.600 0.066 0.000 1.310 102 E CA 0.412 56.833 56.400 0.035 0.000 0.709 102 E CB -1.266 28.450 29.700 0.027 0.000 1.127 102 E HN 0.605 nan 8.360 nan 0.000 0.354 103 P HA -0.197 nan 4.420 nan 0.000 0.219 103 P C 1.356 178.782 177.300 0.210 0.000 1.146 103 P CA 1.233 64.421 63.100 0.147 0.000 0.808 103 P CB 0.308 32.086 31.700 0.130 0.000 0.779 104 Q N 0.026 119.908 119.800 0.137 0.000 2.045 104 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 104 Q C 2.285 178.359 176.000 0.123 0.000 0.991 104 Q CA 1.528 57.401 55.803 0.118 0.000 0.851 104 Q CB -1.778 27.003 28.738 0.071 0.000 0.911 104 Q HN 0.120 nan 8.270 nan 0.000 0.418 105 V N 0.246 120.230 119.914 0.116 0.000 2.469 105 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 105 V C 1.834 178.012 176.094 0.140 0.000 1.064 105 V CA 1.731 64.091 62.300 0.099 0.000 1.066 105 V CB -0.670 31.204 31.823 0.085 0.000 0.667 105 V HN 0.265 nan 8.190 nan 0.000 0.461 106 F N 1.649 121.627 119.950 0.046 0.000 2.039 106 F HA -0.055 4.472 4.527 -0.000 0.000 0.294 106 F C 2.414 178.247 175.800 0.055 0.000 1.130 106 F CA 1.420 59.456 58.000 0.060 0.000 1.189 106 F CB -0.869 38.163 39.000 0.053 0.000 0.983 106 F HN 0.062 nan 8.300 nan 0.000 0.471 107 A N 0.174 123.110 122.820 0.193 0.000 1.927 107 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 107 A C 2.281 179.875 177.584 0.017 0.000 1.185 107 A CA 2.136 54.313 52.037 0.234 0.000 0.639 107 A CB -1.102 18.117 19.000 0.365 0.000 0.820 107 A HN 0.555 nan 8.150 nan 0.000 0.451 108 E N -0.371 119.831 120.200 0.003 0.000 2.038 108 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 108 E C 1.998 178.520 176.600 -0.130 0.000 1.000 108 E CA 1.265 57.638 56.400 -0.044 0.000 0.803 108 E CB -0.332 29.360 29.700 -0.014 0.000 0.750 108 E HN 0.654 nan 8.360 nan 0.000 0.448 109 L N 0.445 121.569 121.223 -0.165 0.000 2.349 109 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 109 L C 2.322 178.897 176.870 -0.493 0.000 1.130 109 L CA 0.406 55.092 54.840 -0.256 0.000 0.791 109 L CB -0.120 41.839 42.059 -0.168 0.000 0.918 109 L HN 0.020 nan 8.230 nan 0.000 0.444 110 V N -0.794 118.804 119.914 -0.526 0.000 2.256 110 V HA -0.170 3.950 4.120 -0.000 0.000 0.240 110 V C 2.349 178.213 176.094 -0.383 0.000 1.036 110 V CA 1.474 63.402 62.300 -0.619 0.000 1.008 110 V CB -0.493 31.099 31.823 -0.386 0.000 0.648 110 V HN 0.404 nan 8.190 nan 0.000 0.453 111 E N 0.183 120.257 120.200 -0.210 0.000 2.160 111 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 111 E C 2.285 178.779 176.600 -0.177 0.000 0.991 111 E CA 0.808 57.118 56.400 -0.150 0.000 0.810 111 E CB -0.485 29.159 29.700 -0.095 0.000 0.742 111 E HN 0.327 nan 8.360 nan 0.000 0.466 112 R N 0.609 120.987 120.500 -0.203 0.000 2.096 112 R HA -0.083 4.257 4.340 -0.000 0.000 0.240 112 R C 2.146 178.322 176.300 -0.206 0.000 1.139 112 R CA 1.654 57.645 56.100 -0.182 0.000 0.952 112 R CB -0.779 29.416 30.300 -0.175 0.000 0.854 112 R HN 0.279 nan 8.270 nan 0.000 0.436 113 A N 0.729 123.369 122.820 -0.300 0.000 1.943 113 A HA -0.020 4.300 4.320 -0.000 0.000 0.213 113 A C 2.004 179.441 177.584 -0.245 0.000 1.181 113 A CA 0.598 52.460 52.037 -0.293 0.000 0.653 113 A CB -0.138 18.616 19.000 -0.411 0.000 0.833 113 A HN 0.122 nan 8.150 nan 0.000 0.451 114 K N 0.243 120.494 120.400 -0.249 0.000 2.015 114 K HA -0.268 4.052 4.320 -0.000 0.000 0.220 114 K C 2.320 178.842 176.600 -0.131 0.000 1.055 114 K CA 1.662 57.851 56.287 -0.164 0.000 0.951 114 K CB -0.696 31.721 32.500 -0.138 0.000 0.725 114 K HN 0.434 nan 8.250 nan 0.000 0.449 115 A N 1.483 124.228 122.820 -0.126 0.000 1.859 115 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 115 A C 2.473 179.993 177.584 -0.107 0.000 1.198 115 A CA 2.658 54.634 52.037 -0.101 0.000 0.629 115 A CB -0.963 17.981 19.000 -0.093 0.000 0.830 115 A HN 0.430 nan 8.150 nan 0.000 0.446 116 A N -1.476 121.266 122.820 -0.129 0.000 1.958 116 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 116 A C 2.129 179.625 177.584 -0.148 0.000 1.178 116 A CA 2.038 53.995 52.037 -0.134 0.000 0.642 116 A CB -0.561 18.346 19.000 -0.155 0.000 0.816 116 A HN 0.580 nan 8.150 nan 0.000 0.453 117 Q N -0.818 118.885 119.800 -0.161 0.000 1.857 117 Q HA 0.165 4.505 4.340 -0.000 0.000 0.237 117 Q C 1.116 177.052 176.000 -0.106 0.000 1.004 117 Q CA 1.708 57.416 55.803 -0.159 0.000 0.881 117 Q CB -0.802 27.862 28.738 -0.124 0.000 0.946 117 Q HN 0.774 nan 8.270 nan 0.000 0.421 118 G N 0.000 108.754 108.800 -0.076 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925