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 2v49_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.260 176.300 -0.067 0.000 0.893 6 R CA 0.000 56.013 56.100 -0.146 0.000 0.921 6 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 7 M N 2.164 121.699 119.600 -0.108 0.000 3.309 7 M HA 0.262 4.742 4.480 -0.000 0.000 0.370 7 M C -1.423 174.851 176.300 -0.044 0.000 1.291 7 M CA -0.301 54.972 55.300 -0.044 0.000 0.897 7 M CB 0.037 32.631 32.600 -0.010 0.000 2.344 7 M HN 0.718 nan 8.290 nan 0.000 0.554 8 K N 0.257 120.657 120.400 0.001 0.000 2.197 8 K HA -0.179 4.141 4.320 -0.000 0.000 0.842 8 K C -1.545 175.103 176.600 0.080 0.000 2.124 8 K CA 1.327 57.627 56.287 0.023 0.000 1.411 8 K CB -1.186 31.291 32.500 -0.038 0.000 2.664 8 K HN 0.866 nan 8.250 nan 0.000 0.205 9 Y N 1.590 121.892 120.300 0.003 0.000 2.328 9 Y HA 0.815 5.365 4.550 -0.000 0.000 0.333 9 Y C 0.252 176.164 175.900 0.020 0.000 0.958 9 Y CA -0.469 57.638 58.100 0.012 0.000 1.167 9 Y CB 1.197 39.662 38.460 0.009 0.000 1.151 9 Y HN 0.627 nan 8.280 nan 0.000 0.470 10 R N 2.901 123.364 120.500 -0.062 0.000 3.616 10 R HA 0.327 4.667 4.340 -0.000 0.000 0.259 10 R C -1.144 175.165 176.300 0.015 0.000 0.945 10 R CA -0.788 55.217 56.100 -0.158 0.000 0.783 10 R CB 0.777 30.948 30.300 -0.215 0.000 1.716 10 R HN 0.628 nan 8.270 nan 0.000 0.411 11 K N 0.862 121.263 120.400 0.000 0.000 1.603 11 K HA -0.065 4.255 4.320 -0.000 0.000 0.100 11 K C -1.208 175.402 176.600 0.016 0.000 2.121 11 K CA 0.538 56.847 56.287 0.036 0.000 0.922 11 K CB -0.103 32.422 32.500 0.043 0.000 2.417 11 K HN 0.594 nan 8.250 nan 0.000 0.361 12 Q N 1.692 121.475 119.800 -0.028 0.000 2.922 12 Q HA -0.223 4.117 4.340 -0.000 0.000 0.398 12 Q C -0.451 175.547 176.000 -0.005 0.000 1.336 12 Q CA 1.249 57.026 55.803 -0.043 0.000 1.005 12 Q CB 0.277 28.963 28.738 -0.086 0.000 1.269 12 Q HN 0.303 nan 8.270 nan 0.000 0.550 13 Q N 0.993 120.792 119.800 -0.002 0.000 2.624 13 Q HA -0.122 4.218 4.340 -0.000 0.000 0.256 13 Q C 1.065 177.099 176.000 0.056 0.000 1.119 13 Q CA 0.679 56.500 55.803 0.031 0.000 0.995 13 Q CB 0.446 29.199 28.738 0.025 0.000 1.318 13 Q HN 0.690 nan 8.270 nan 0.000 0.534 14 R N 0.071 120.642 120.500 0.118 0.000 2.052 14 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 14 R C 0.331 176.767 176.300 0.226 0.000 1.145 14 R CA 1.099 57.343 56.100 0.242 0.000 0.952 14 R CB -0.462 29.986 30.300 0.247 0.000 0.847 14 R HN 0.900 nan 8.270 nan 0.000 0.431 15 G N 0.461 109.351 108.800 0.151 0.000 2.901 15 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.654 15 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.654 15 G C -0.713 174.313 174.900 0.211 0.000 1.550 15 G CA 0.208 45.380 45.100 0.119 0.000 0.978 15 G HN 0.448 nan 8.290 nan 0.000 0.566 16 R N -0.811 119.777 120.500 0.148 0.000 3.150 16 R HA 0.848 5.188 4.340 -0.000 0.000 0.236 16 R C -0.738 175.643 176.300 0.135 0.000 1.469 16 R CA -0.996 55.209 56.100 0.175 0.000 1.045 16 R CB 0.902 31.264 30.300 0.103 0.000 1.481 16 R HN 0.845 nan 8.270 nan 0.000 0.506 17 L N 0.961 122.253 121.223 0.115 0.000 2.441 17 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 17 L C -0.142 176.757 176.870 0.048 0.000 0.973 17 L CA -0.950 53.938 54.840 0.080 0.000 0.842 17 L CB 1.978 44.102 42.059 0.108 0.000 1.239 17 L HN 0.524 nan 8.230 nan 0.000 0.406 18 K N 1.493 121.912 120.400 0.031 0.000 2.959 18 K HA 0.454 4.774 4.320 -0.000 0.000 0.336 18 K C 1.025 177.635 176.600 0.017 0.000 0.984 18 K CA -0.082 56.218 56.287 0.021 0.000 1.325 18 K CB 0.063 32.571 32.500 0.014 0.000 1.390 18 K HN 0.716 nan 8.250 nan 0.000 0.615 19 G N -0.194 108.613 108.800 0.011 0.000 2.466 19 G HA2 0.231 4.191 3.960 -0.000 0.000 0.279 19 G HA3 0.231 4.191 3.960 -0.000 0.000 0.279 19 G C -0.247 174.657 174.900 0.007 0.000 1.410 19 G CA 0.213 45.318 45.100 0.008 0.000 1.065 19 G HN 0.514 nan 8.290 nan 0.000 0.547 20 A N -1.488 121.334 122.820 0.003 0.000 2.793 20 A HA 0.459 4.779 4.320 -0.000 0.000 0.301 20 A C 1.655 179.232 177.584 -0.012 0.000 1.172 20 A CA 0.677 52.712 52.037 -0.003 0.000 0.973 20 A CB -0.279 18.721 19.000 -0.000 0.000 1.164 20 A HN 0.500 nan 8.150 nan 0.000 0.542 21 T N 0.359 114.906 114.554 -0.012 0.000 2.755 21 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 21 T C 1.552 176.232 174.700 -0.032 0.000 1.041 21 T CA 1.809 63.898 62.100 -0.017 0.000 1.147 21 T CB -0.045 68.814 68.868 -0.015 0.000 0.847 21 T HN 0.402 nan 8.240 nan 0.000 0.478 22 K N 0.321 120.697 120.400 -0.038 0.000 2.413 22 K HA 0.245 4.565 4.320 -0.000 0.000 0.204 22 K C 0.806 177.369 176.600 -0.061 0.000 1.041 22 K CA -0.023 56.228 56.287 -0.060 0.000 1.082 22 K CB 1.256 33.721 32.500 -0.059 0.000 0.871 22 K HN 0.288 nan 8.250 nan 0.000 0.535 23 G N 0.241 109.016 108.800 -0.041 0.000 3.288 23 G HA2 0.449 4.409 3.960 -0.000 0.000 0.337 23 G HA3 0.449 4.409 3.960 -0.000 0.000 0.337 23 G C 0.343 175.226 174.900 -0.027 0.000 1.142 23 G CA -0.250 44.830 45.100 -0.033 0.000 1.304 23 G HN 0.152 nan 8.290 nan 0.000 0.475 24 G N 1.689 110.462 108.800 -0.044 0.000 3.829 24 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.226 24 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.226 24 G C -0.187 174.682 174.900 -0.052 0.000 1.243 24 G CA -0.717 44.366 45.100 -0.028 0.000 1.211 24 G HN 0.459 nan 8.290 nan 0.000 0.641 25 D N 0.190 120.519 120.400 -0.119 0.000 2.192 25 D HA 0.189 4.829 4.640 -0.000 0.000 0.238 25 D C 0.722 176.953 176.300 -0.114 0.000 1.348 25 D CA 0.653 54.499 54.000 -0.256 0.000 0.938 25 D CB 0.295 40.857 40.800 -0.398 0.000 1.256 25 D HN 0.394 nan 8.370 nan 0.000 0.529 26 Y N -1.713 118.590 120.300 0.005 0.000 2.320 26 Y HA 0.390 4.940 4.550 -0.000 0.000 0.324 26 Y C 0.277 176.186 175.900 0.016 0.000 1.190 26 Y CA -1.610 56.517 58.100 0.046 0.000 1.215 26 Y CB -0.345 38.161 38.460 0.077 0.000 1.221 26 Y HN -0.068 nan 8.280 nan 0.000 0.486 27 V N 2.814 122.885 119.914 0.262 0.000 2.726 27 V HA 0.037 4.157 4.120 -0.000 0.000 0.304 27 V C 1.040 177.247 176.094 0.187 0.000 1.115 27 V CA 0.752 63.160 62.300 0.179 0.000 1.264 27 V CB -0.775 31.111 31.823 0.105 0.000 0.867 27 V HN 1.154 nan 8.190 nan 0.000 0.498 28 A N 5.329 128.254 122.820 0.175 0.000 2.478 28 A HA 0.450 4.770 4.320 -0.000 0.000 0.210 28 A C 0.516 177.971 177.584 -0.215 0.000 1.728 28 A CA 0.703 52.737 52.037 -0.004 0.000 0.622 28 A CB -0.277 18.826 19.000 0.172 0.000 1.231 28 A HN 0.607 nan 8.150 nan 0.000 0.497 29 F N -1.961 118.004 119.950 0.026 0.000 2.456 29 F HA 0.589 5.116 4.527 -0.000 0.000 0.364 29 F C 1.656 177.614 175.800 0.264 0.000 1.092 29 F CA -0.595 57.420 58.000 0.025 0.000 1.125 29 F CB -0.779 38.022 39.000 -0.332 0.000 1.543 29 F HN 0.828 nan 8.300 nan 0.000 0.504 30 G N 0.427 109.580 108.800 0.589 0.000 2.578 30 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.313 30 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.313 30 G C -0.063 175.005 174.900 0.281 0.000 1.324 30 G CA 0.776 46.141 45.100 0.441 0.000 0.955 30 G HN 0.595 nan 8.290 nan 0.000 0.541 31 D N -1.542 119.018 120.400 0.265 0.000 3.300 31 D HA 0.238 4.878 4.640 -0.000 0.000 0.214 31 D C 0.319 176.749 176.300 0.218 0.000 1.227 31 D CA -0.229 53.910 54.000 0.232 0.000 1.341 31 D CB -0.393 40.626 40.800 0.364 0.000 0.921 31 D HN 0.268 nan 8.370 nan 0.000 0.175 32 Y N 1.163 121.514 120.300 0.084 0.000 2.717 32 Y HA 0.385 4.935 4.550 -0.000 0.000 0.330 32 Y C 1.148 177.115 175.900 0.111 0.000 1.217 32 Y CA 0.245 58.394 58.100 0.082 0.000 1.506 32 Y CB 0.174 38.666 38.460 0.052 0.000 1.268 32 Y HN 0.064 nan 8.280 nan 0.000 0.561 33 G N 2.080 111.010 108.800 0.217 0.000 2.725 33 G HA2 0.570 4.530 3.960 -0.000 0.000 0.288 33 G HA3 0.570 4.530 3.960 -0.000 0.000 0.288 33 G C -2.195 172.813 174.900 0.180 0.000 1.399 33 G CA -0.953 44.276 45.100 0.216 0.000 0.859 33 G HN 0.495 nan 8.290 nan 0.000 0.479 34 L N 0.392 121.738 121.223 0.205 0.000 2.325 34 L HA 0.865 5.205 4.340 -0.000 0.000 0.278 34 L C -0.716 176.249 176.870 0.159 0.000 1.023 34 L CA -1.010 53.938 54.840 0.179 0.000 0.811 34 L CB 1.790 43.981 42.059 0.220 0.000 1.249 34 L HN 0.466 nan 8.230 nan 0.000 0.431 35 V N 4.791 124.773 119.914 0.112 0.000 2.841 35 V HA 0.863 4.983 4.120 -0.000 0.000 0.310 35 V C 0.244 176.377 176.094 0.066 0.000 1.090 35 V CA -0.142 62.208 62.300 0.083 0.000 0.930 35 V CB 1.911 33.772 31.823 0.064 0.000 1.014 35 V HN 1.200 nan 8.190 nan 0.000 0.425 36 A N 4.967 127.819 122.820 0.054 0.000 2.325 36 A HA 0.627 4.947 4.320 -0.000 0.000 0.260 36 A C 0.479 178.082 177.584 0.031 0.000 1.133 36 A CA 0.407 52.470 52.037 0.044 0.000 0.801 36 A CB 0.392 19.414 19.000 0.036 0.000 1.092 36 A HN 0.984 nan 8.150 nan 0.000 0.504 37 L N -2.125 119.114 121.223 0.026 0.000 2.885 37 L HA 0.221 4.561 4.340 -0.000 0.000 0.263 37 L C 0.346 177.226 176.870 0.017 0.000 1.033 37 L CA 0.184 55.036 54.840 0.020 0.000 1.051 37 L CB 0.139 42.208 42.059 0.017 0.000 1.860 37 L HN 0.746 nan 8.230 nan 0.000 0.544 38 E N 1.574 121.785 120.200 0.019 0.000 2.235 38 E HA 0.354 4.704 4.350 -0.000 0.000 0.265 38 E C -2.513 174.102 176.600 0.025 0.000 0.940 38 E CA -2.012 54.398 56.400 0.017 0.000 0.819 38 E CB 1.745 31.453 29.700 0.012 0.000 1.206 38 E HN -0.120 nan 8.360 nan 0.000 0.409 39 P HA 0.365 nan 4.420 nan 0.000 0.282 39 P C -1.249 176.087 177.300 0.061 0.000 1.249 39 P CA -0.097 63.031 63.100 0.046 0.000 0.806 39 P CB 1.343 33.069 31.700 0.044 0.000 0.984 40 A N 1.960 124.847 122.820 0.112 0.000 2.452 40 A HA 0.471 4.791 4.320 -0.000 0.000 0.294 40 A C -2.113 175.660 177.584 0.316 0.000 1.010 40 A CA -0.735 51.397 52.037 0.159 0.000 0.613 40 A CB 0.239 19.279 19.000 0.068 0.000 1.363 40 A HN 0.334 nan 8.150 nan 0.000 0.463 41 W N 0.589 121.835 121.300 -0.090 0.000 2.308 41 W HA 0.621 5.281 4.660 -0.000 0.000 0.311 41 W C -0.717 175.746 176.519 -0.093 0.000 1.088 41 W CA -0.877 56.396 57.345 -0.119 0.000 1.309 41 W CB 0.751 30.083 29.460 -0.214 0.000 1.229 41 W HN 0.330 nan 8.180 nan 0.000 0.427 42 I N 3.456 124.094 120.570 0.114 0.000 2.307 42 I HA 0.113 4.283 4.170 -0.000 0.000 0.289 42 I C 1.085 177.231 176.117 0.048 0.000 1.021 42 I CA -0.676 60.668 61.300 0.075 0.000 1.224 42 I CB 0.588 38.624 38.000 0.059 0.000 1.376 42 I HN 0.310 nan 8.210 nan 0.000 0.470 43 T N 2.985 117.579 114.554 0.067 0.000 2.898 43 T HA 0.389 4.739 4.350 -0.000 0.000 0.301 43 T C 1.294 176.025 174.700 0.053 0.000 1.049 43 T CA -0.046 62.092 62.100 0.064 0.000 1.095 43 T CB 1.201 70.122 68.868 0.089 0.000 0.976 43 T HN 0.626 nan 8.240 nan 0.000 0.539 44 A N 1.783 124.627 122.820 0.041 0.000 2.066 44 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 44 A C 2.445 180.068 177.584 0.064 0.000 1.157 44 A CA 0.720 52.778 52.037 0.035 0.000 0.670 44 A CB -0.669 18.337 19.000 0.011 0.000 0.804 44 A HN 0.878 nan 8.150 nan 0.000 0.453 45 Q N 0.159 120.001 119.800 0.069 0.000 2.077 45 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 45 Q C 2.125 178.165 176.000 0.066 0.000 0.989 45 Q CA 2.155 57.997 55.803 0.066 0.000 0.853 45 Q CB -0.430 28.348 28.738 0.067 0.000 0.907 45 Q HN 0.877 nan 8.270 nan 0.000 0.418 46 Q N 0.138 119.982 119.800 0.073 0.000 1.994 46 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 46 Q C 2.319 178.382 176.000 0.104 0.000 0.976 46 Q CA 0.852 56.703 55.803 0.079 0.000 0.828 46 Q CB -0.205 28.583 28.738 0.084 0.000 0.894 46 Q HN 0.328 nan 8.270 nan 0.000 0.432 47 I N 1.173 121.827 120.570 0.141 0.000 2.381 47 I HA -0.315 3.855 4.170 -0.000 0.000 0.255 47 I C 2.349 178.584 176.117 0.197 0.000 1.140 47 I CA 1.242 62.686 61.300 0.239 0.000 1.404 47 I CB -0.303 37.828 38.000 0.218 0.000 1.075 47 I HN 0.296 nan 8.210 nan 0.000 0.433 48 E N 1.483 121.755 120.200 0.119 0.000 2.021 48 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 48 E C 2.229 178.855 176.600 0.042 0.000 0.980 48 E CA 1.467 57.918 56.400 0.085 0.000 0.803 48 E CB -0.298 29.442 29.700 0.067 0.000 0.766 48 E HN 0.309 nan 8.360 nan 0.000 0.449 49 A N 1.297 124.140 122.820 0.037 0.000 1.954 49 A HA -0.281 4.039 4.320 -0.000 0.000 0.222 49 A C 2.370 179.941 177.584 -0.022 0.000 1.199 49 A CA 2.824 54.868 52.037 0.012 0.000 0.657 49 A CB -1.359 17.656 19.000 0.025 0.000 0.823 49 A HN 0.445 nan 8.150 nan 0.000 0.463 50 A N -0.843 121.961 122.820 -0.027 0.000 1.819 50 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 50 A C 2.175 179.635 177.584 -0.208 0.000 1.226 50 A CA 1.777 53.728 52.037 -0.143 0.000 0.608 50 A CB -0.818 18.069 19.000 -0.189 0.000 0.877 50 A HN 0.529 nan 8.150 nan 0.000 0.452 51 R N -0.594 119.792 120.500 -0.190 0.000 2.165 51 R HA -0.202 4.138 4.340 -0.000 0.000 0.254 51 R C 2.044 178.283 176.300 -0.102 0.000 1.153 51 R CA 2.340 58.362 56.100 -0.131 0.000 0.971 51 R CB -0.768 29.564 30.300 0.054 0.000 0.878 51 R HN 0.411 nan 8.270 nan 0.000 0.449 52 V N 0.195 120.073 119.914 -0.061 0.000 2.227 52 V HA -0.188 3.931 4.120 -0.000 0.000 0.238 52 V C 2.269 178.309 176.094 -0.090 0.000 1.039 52 V CA 2.274 64.542 62.300 -0.053 0.000 0.990 52 V CB -0.794 31.015 31.823 -0.023 0.000 0.635 52 V HN 0.552 nan 8.190 nan 0.000 0.453 53 A N -0.149 122.623 122.820 -0.081 0.000 1.927 53 A HA -0.352 3.968 4.320 -0.000 0.000 0.220 53 A C 2.212 179.706 177.584 -0.149 0.000 1.185 53 A CA 3.118 55.101 52.037 -0.089 0.000 0.639 53 A CB -0.918 18.045 19.000 -0.062 0.000 0.820 53 A HN 0.828 nan 8.150 nan 0.000 0.451 54 M N 0.506 119.989 119.600 -0.194 0.000 3.267 54 M HA -0.253 4.226 4.480 -0.000 0.000 0.277 54 M C 2.113 178.130 176.300 -0.473 0.000 1.045 54 M CA 3.256 58.374 55.300 -0.304 0.000 1.055 54 M CB -1.069 31.337 32.600 -0.324 0.000 1.224 54 M HN 0.692 nan 8.290 nan 0.000 0.557 55 V N -0.708 118.958 119.914 -0.415 0.000 2.407 55 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 55 V C 2.333 178.185 176.094 -0.404 0.000 1.055 55 V CA 2.359 64.341 62.300 -0.530 0.000 1.049 55 V CB -1.104 30.625 31.823 -0.157 0.000 0.662 55 V HN 0.735 nan 8.190 nan 0.000 0.455 56 R N 0.432 120.805 120.500 -0.212 0.000 2.244 56 R HA -0.259 4.081 4.340 -0.000 0.000 0.252 56 R C 2.308 178.543 176.300 -0.109 0.000 1.177 56 R CA 2.204 58.233 56.100 -0.117 0.000 1.004 56 R CB -1.361 28.887 30.300 -0.087 0.000 0.873 56 R HN 0.904 nan 8.270 nan 0.000 0.469 57 H N 0.098 118.972 119.070 -0.327 0.000 2.276 57 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 57 H C 0.333 175.574 175.328 -0.144 0.000 1.073 57 H CA 1.859 57.752 56.048 -0.258 0.000 1.311 57 H CB -0.379 29.178 29.762 -0.341 0.000 1.379 57 H HN 0.258 nan 8.280 nan 0.000 0.494 58 F N 2.099 122.315 119.950 0.442 0.000 2.883 58 F HA 0.378 4.905 4.527 -0.000 0.000 0.312 58 F C 0.120 175.971 175.800 0.086 0.000 1.246 58 F CA -1.398 56.766 58.000 0.274 0.000 1.238 58 F CB -1.007 38.159 39.000 0.278 0.000 1.195 58 F HN -0.048 nan 8.300 nan 0.000 0.526 59 R N 1.486 122.108 120.500 0.204 0.000 2.820 59 R HA -0.155 4.185 4.340 -0.000 0.000 0.244 59 R C 0.394 176.794 176.300 0.167 0.000 0.843 59 R CA 0.167 56.348 56.100 0.135 0.000 1.065 59 R CB 0.013 30.349 30.300 0.061 0.000 0.915 59 R HN 0.645 nan 8.270 nan 0.000 0.407 60 R N 1.632 122.220 120.500 0.145 0.000 1.430 60 R HA -0.151 4.189 4.340 -0.000 0.000 0.404 60 R C -0.648 175.716 176.300 0.106 0.000 1.314 60 R CA 1.543 57.704 56.100 0.101 0.000 1.171 60 R CB -1.294 29.041 30.300 0.058 0.000 3.410 60 R HN 1.360 nan 8.270 nan 0.000 0.488 61 G N 1.727 110.562 108.800 0.059 0.000 2.324 61 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 61 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 61 G C 0.109 174.953 174.900 -0.094 0.000 1.297 61 G CA 0.187 45.244 45.100 -0.072 0.000 0.853 61 G HN 1.071 nan 8.290 nan 0.000 0.535 62 G N -0.479 108.193 108.800 -0.214 0.000 2.852 62 G HA2 0.334 4.294 3.960 -0.000 0.000 0.228 62 G HA3 0.334 4.294 3.960 -0.000 0.000 0.228 62 G C 0.351 175.188 174.900 -0.106 0.000 1.227 62 G CA 0.880 45.878 45.100 -0.171 0.000 0.854 62 G HN 0.739 nan 8.290 nan 0.000 0.573 63 K N -0.064 120.258 120.400 -0.131 0.000 2.118 63 K HA 0.483 4.803 4.320 -0.000 0.000 0.264 63 K C 0.082 176.478 176.600 -0.341 0.000 1.000 63 K CA -0.576 55.619 56.287 -0.154 0.000 0.929 63 K CB 0.477 32.907 32.500 -0.118 0.000 1.021 63 K HN 0.380 nan 8.250 nan 0.000 0.463 64 I N 3.565 123.990 120.570 -0.241 0.000 2.493 64 I HA 0.318 4.488 4.170 -0.000 0.000 0.298 64 I C -0.397 175.621 176.117 -0.165 0.000 0.998 64 I CA -1.000 60.153 61.300 -0.245 0.000 1.137 64 I CB 1.037 39.030 38.000 -0.012 0.000 1.310 64 I HN 0.467 nan 8.210 nan 0.000 0.445 65 F N 4.692 124.731 119.950 0.147 0.000 2.456 65 F HA 0.668 5.195 4.527 -0.000 0.000 0.364 65 F C 0.381 176.290 175.800 0.181 0.000 1.092 65 F CA -1.214 56.834 58.000 0.080 0.000 1.125 65 F CB 0.601 39.600 39.000 -0.002 0.000 1.543 65 F HN 0.236 nan 8.300 nan 0.000 0.504 66 I N -1.542 119.177 120.570 0.249 0.000 2.564 66 I HA 0.344 4.514 4.170 -0.000 0.000 0.263 66 I C -0.421 175.639 176.117 -0.096 0.000 1.298 66 I CA -0.459 60.817 61.300 -0.039 0.000 1.157 66 I CB 1.251 39.296 38.000 0.075 0.000 1.461 66 I HN 0.478 nan 8.210 nan 0.000 0.463 67 R N 3.538 123.955 120.500 -0.139 0.000 2.319 67 R HA 0.277 4.617 4.340 -0.000 0.000 0.204 67 R C 0.302 176.553 176.300 -0.082 0.000 0.954 67 R CA 0.361 56.424 56.100 -0.062 0.000 1.066 67 R CB 0.281 30.584 30.300 0.004 0.000 0.991 67 R HN 0.643 nan 8.270 nan 0.000 0.486 68 I N -2.284 118.203 120.570 -0.137 0.000 2.436 68 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 68 I C -1.196 174.957 176.117 0.060 0.000 1.010 68 I CA -1.114 60.144 61.300 -0.069 0.000 1.098 68 I CB 1.089 39.007 38.000 -0.136 0.000 1.266 68 I HN -0.227 nan 8.210 nan 0.000 0.434 69 F N 8.794 128.684 119.950 -0.101 0.000 2.493 69 F HA 0.785 5.312 4.527 -0.000 0.000 0.329 69 F C -2.522 173.232 175.800 -0.075 0.000 1.126 69 F CA -2.345 55.607 58.000 -0.079 0.000 0.937 69 F CB 2.072 41.027 39.000 -0.075 0.000 1.146 69 F HN 0.392 nan 8.300 nan 0.000 0.442 70 P HA 0.298 nan 4.420 nan 0.000 0.281 70 P C -1.017 175.879 177.300 -0.673 0.000 1.249 70 P CA -0.027 62.773 63.100 -0.500 0.000 0.810 70 P CB 1.900 33.395 31.700 -0.342 0.000 1.008 71 D N -1.104 119.090 120.400 -0.344 0.000 3.042 71 D HA -0.048 4.592 4.640 -0.000 0.000 0.512 71 D C -0.103 176.137 176.300 -0.101 0.000 0.886 71 D CA -0.145 53.674 54.000 -0.301 0.000 1.043 71 D CB -0.973 39.665 40.800 -0.270 0.000 1.677 71 D HN 0.288 nan 8.370 nan 0.000 0.301 72 K N 1.860 122.194 120.400 -0.110 0.000 2.316 72 K HA 0.391 4.711 4.320 -0.000 0.000 0.289 72 K C -2.632 174.009 176.600 0.067 0.000 1.070 72 K CA -1.430 54.776 56.287 -0.135 0.000 0.928 72 K CB 0.980 33.221 32.500 -0.431 0.000 1.039 72 K HN -0.199 nan 8.250 nan 0.000 0.480 73 P HA -0.043 nan 4.420 nan 0.000 0.275 73 P C -1.463 175.874 177.300 0.061 0.000 1.276 73 P CA -0.137 63.035 63.100 0.120 0.000 0.782 73 P CB 0.148 31.958 31.700 0.183 0.000 0.851 74 Y N 4.809 125.021 120.300 -0.146 0.000 2.327 74 Y HA 0.371 4.921 4.550 -0.000 0.000 0.336 74 Y C 0.339 176.205 175.900 -0.057 0.000 1.035 74 Y CA -0.889 57.216 58.100 0.009 0.000 1.165 74 Y CB 0.252 38.759 38.460 0.078 0.000 1.181 74 Y HN 0.283 nan 8.280 nan 0.000 0.494 75 T N 3.686 118.246 114.554 0.010 0.000 2.918 75 T HA 0.655 5.005 4.350 -0.000 0.000 0.286 75 T C -0.972 173.539 174.700 -0.316 0.000 1.026 75 T CA -1.022 60.987 62.100 -0.152 0.000 1.031 75 T CB 2.138 70.987 68.868 -0.031 0.000 1.046 75 T HN 0.688 nan 8.240 nan 0.000 0.479 76 K N 1.144 121.385 120.400 -0.266 0.000 2.550 76 K HA 0.330 4.650 4.320 -0.000 0.000 0.252 76 K C -0.917 175.599 176.600 -0.140 0.000 0.943 76 K CA -0.880 55.260 56.287 -0.246 0.000 0.806 76 K CB 1.421 33.716 32.500 -0.341 0.000 1.289 76 K HN 0.404 nan 8.250 nan 0.000 0.435 77 K N 3.271 123.613 120.400 -0.097 0.000 2.448 77 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 77 K C -2.132 174.430 176.600 -0.062 0.000 1.009 77 K CA -1.555 54.693 56.287 -0.064 0.000 0.995 77 K CB 0.718 33.191 32.500 -0.045 0.000 0.917 77 K HN 0.422 nan 8.250 nan 0.000 0.481 78 P HA -0.062 nan 4.420 nan 0.000 0.316 78 P C -0.254 177.024 177.300 -0.036 0.000 1.508 78 P CA 0.509 63.584 63.100 -0.042 0.000 0.741 78 P CB -0.273 31.408 31.700 -0.032 0.000 1.593 79 L N -5.237 115.962 121.223 -0.039 0.000 4.800 79 L HA -0.278 4.062 4.340 -0.000 0.000 0.412 79 L C 0.874 177.729 176.870 -0.024 0.000 1.063 79 L CA 0.609 55.430 54.840 -0.032 0.000 1.114 79 L CB -1.859 40.184 42.059 -0.028 0.000 2.089 79 L HN 0.160 nan 8.230 nan 0.000 0.686 80 E N 0.005 120.192 120.200 -0.023 0.000 3.419 80 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 80 E C -0.097 176.493 176.600 -0.016 0.000 0.962 80 E CA 0.630 57.020 56.400 -0.018 0.000 1.015 80 E CB 0.829 30.520 29.700 -0.015 0.000 2.979 80 E HN 0.037 nan 8.360 nan 0.000 0.568 81 V N 1.919 121.824 119.914 -0.014 0.000 2.775 81 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 81 V C -0.901 175.188 176.094 -0.009 0.000 1.226 81 V CA -0.618 61.675 62.300 -0.011 0.000 0.934 81 V CB 1.126 32.943 31.823 -0.009 0.000 1.056 81 V HN 0.566 nan 8.190 nan 0.000 0.436 82 R N 4.943 125.438 120.500 -0.008 0.000 3.630 82 R HA -0.259 4.081 4.340 -0.000 0.000 0.547 82 R C 0.858 177.155 176.300 -0.004 0.000 0.241 82 R CA 1.419 57.516 56.100 -0.005 0.000 1.698 82 R CB -1.386 28.913 30.300 -0.003 0.000 0.916 82 R HN 2.318 nan 8.270 nan 0.000 0.601 83 M N -1.256 118.343 119.600 -0.002 0.000 3.691 83 M HA -0.176 4.304 4.480 -0.000 0.000 0.163 83 M C 0.280 176.581 176.300 0.001 0.000 1.457 83 M CA 1.800 57.100 55.300 -0.000 0.000 0.984 83 M CB -2.281 30.317 32.600 -0.002 0.000 1.313 83 M HN 1.883 nan 8.290 nan 0.000 0.471 84 G N 2.159 110.961 108.800 0.004 0.000 2.698 84 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.233 84 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.233 84 G C -0.602 174.302 174.900 0.006 0.000 1.352 84 G CA 0.387 45.491 45.100 0.007 0.000 0.879 84 G HN 1.338 nan 8.290 nan 0.000 0.567 85 K N 0.160 120.566 120.400 0.009 0.000 2.138 85 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 85 K C 0.999 177.598 176.600 -0.001 0.000 1.015 85 K CA 0.598 56.891 56.287 0.009 0.000 0.917 85 K CB 0.396 32.906 32.500 0.017 0.000 1.021 85 K HN 1.384 nan 8.250 nan 0.000 0.485 86 G N 2.052 110.848 108.800 -0.006 0.000 2.353 86 G HA2 0.174 4.134 3.960 -0.000 0.000 0.284 86 G HA3 0.174 4.134 3.960 -0.000 0.000 0.284 86 G C -0.656 174.226 174.900 -0.030 0.000 1.172 86 G CA -0.467 44.618 45.100 -0.025 0.000 0.854 86 G HN 0.587 nan 8.290 nan 0.000 0.485 87 K N 3.041 123.420 120.400 -0.034 0.000 3.216 87 K HA 0.246 4.566 4.320 -0.000 0.000 0.277 87 K C 1.366 177.928 176.600 -0.064 0.000 1.246 87 K CA 0.188 56.455 56.287 -0.035 0.000 1.227 87 K CB -0.520 31.965 32.500 -0.026 0.000 1.487 87 K HN 0.461 nan 8.250 nan 0.000 0.341 88 G N 1.636 110.385 108.800 -0.085 0.000 2.190 88 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.295 88 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.295 88 G C 0.007 174.813 174.900 -0.156 0.000 1.507 88 G CA 0.505 45.520 45.100 -0.143 0.000 1.034 88 G HN 0.796 nan 8.290 nan 0.000 0.483 89 N N -2.895 115.675 118.700 -0.216 0.000 2.967 89 N HA -0.257 4.483 4.740 -0.000 0.000 0.218 89 N C 1.220 176.607 175.510 -0.205 0.000 0.870 89 N CA 0.720 53.600 53.050 -0.283 0.000 1.030 89 N CB -1.239 37.108 38.487 -0.234 0.000 1.027 89 N HN 0.212 nan 8.380 nan 0.000 0.603 90 V N 0.747 120.560 119.914 -0.167 0.000 2.876 90 V HA -0.272 3.848 4.120 -0.000 0.000 0.265 90 V C 1.912 177.949 176.094 -0.095 0.000 1.135 90 V CA 2.530 64.758 62.300 -0.120 0.000 1.152 90 V CB -0.710 31.037 31.823 -0.125 0.000 0.727 90 V HN 0.602 nan 8.190 nan 0.000 0.511 91 E N -1.317 118.821 120.200 -0.103 0.000 2.500 91 E HA 0.486 4.836 4.350 -0.000 0.000 0.217 91 E C 0.942 177.533 176.600 -0.015 0.000 0.848 91 E CA 0.690 57.073 56.400 -0.028 0.000 1.217 91 E CB 0.487 30.205 29.700 0.030 0.000 1.217 91 E HN 0.444 nan 8.360 nan 0.000 0.573 92 G N -0.560 108.171 108.800 -0.114 0.000 2.297 92 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.209 92 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.209 92 G C -1.291 173.409 174.900 -0.333 0.000 1.267 92 G CA -0.511 44.490 45.100 -0.165 0.000 1.127 92 G HN 0.047 nan 8.290 nan 0.000 0.498 93 Y N -0.929 119.383 120.300 0.020 0.000 2.686 93 Y HA 0.851 5.401 4.550 -0.000 0.000 0.330 93 Y C 0.909 176.774 175.900 -0.059 0.000 1.082 93 Y CA -0.367 57.720 58.100 -0.021 0.000 1.158 93 Y CB 1.597 39.995 38.460 -0.102 0.000 1.333 93 Y HN 1.276 nan 8.280 nan 0.000 0.519 94 V N -2.108 117.832 119.914 0.043 0.000 3.112 94 V HA 1.031 5.151 4.120 -0.000 0.000 0.310 94 V C -1.401 174.588 176.094 -0.175 0.000 1.364 94 V CA -1.259 61.004 62.300 -0.062 0.000 1.058 94 V CB 1.367 33.166 31.823 -0.039 0.000 1.079 94 V HN 1.094 nan 8.190 nan 0.000 0.463 95 A N 0.119 122.842 122.820 -0.162 0.000 2.380 95 A HA 0.871 5.191 4.320 -0.000 0.000 0.315 95 A C -0.590 176.879 177.584 -0.191 0.000 1.101 95 A CA -0.701 51.226 52.037 -0.182 0.000 0.771 95 A CB 1.744 20.668 19.000 -0.128 0.000 1.287 95 A HN 1.619 nan 8.150 nan 0.000 0.436 96 V N 1.447 121.241 119.914 -0.201 0.000 2.470 96 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 96 V C -0.240 175.808 176.094 -0.075 0.000 1.040 96 V CA -0.055 62.140 62.300 -0.175 0.000 1.008 96 V CB 0.806 32.532 31.823 -0.161 0.000 0.990 96 V HN 0.558 nan 8.190 nan 0.000 0.477 97 V N 5.215 125.118 119.914 -0.018 0.000 2.383 97 V HA 0.272 4.392 4.120 -0.000 0.000 0.264 97 V C 0.207 176.313 176.094 0.021 0.000 1.001 97 V CA -0.931 61.369 62.300 0.001 0.000 0.828 97 V CB 0.666 32.499 31.823 0.017 0.000 1.069 97 V HN 0.816 nan 8.190 nan 0.000 0.451 98 K N 4.993 125.397 120.400 0.006 0.000 2.401 98 K HA 0.210 4.530 4.320 -0.000 0.000 0.278 98 K C -2.155 174.452 176.600 0.011 0.000 1.018 98 K CA -1.422 54.873 56.287 0.013 0.000 0.981 98 K CB 0.692 33.192 32.500 -0.000 0.000 0.933 98 K HN 0.333 nan 8.250 nan 0.000 0.477 99 P HA -0.186 nan 4.420 nan 0.000 0.252 99 P C 0.447 177.753 177.300 0.010 0.000 1.147 99 P CA 1.149 64.258 63.100 0.015 0.000 0.779 99 P CB 0.198 31.907 31.700 0.015 0.000 0.733 100 G N 2.382 111.190 108.800 0.013 0.000 2.201 100 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.212 100 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.212 100 G C 0.420 175.324 174.900 0.007 0.000 0.994 100 G CA -0.113 44.995 45.100 0.012 0.000 0.644 100 G HN 0.749 nan 8.290 nan 0.000 0.508 101 R N 0.431 120.929 120.500 -0.002 0.000 2.861 101 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 101 R C 0.255 176.554 176.300 -0.002 0.000 1.027 101 R CA 0.249 56.338 56.100 -0.017 0.000 1.163 101 R CB 0.279 30.562 30.300 -0.029 0.000 1.060 101 R HN 0.131 nan 8.270 nan 0.000 0.483 102 V N 6.576 126.483 119.914 -0.010 0.000 2.338 102 V HA -0.020 4.100 4.120 -0.000 0.000 0.255 102 V C 1.479 177.577 176.094 0.007 0.000 1.082 102 V CA -0.283 62.031 62.300 0.023 0.000 0.951 102 V CB 0.747 32.592 31.823 0.037 0.000 1.102 102 V HN 0.819 nan 8.190 nan 0.000 0.489 103 M N 3.554 123.172 119.600 0.030 0.000 2.944 103 M HA -0.013 4.467 4.480 -0.000 0.000 0.281 103 M C 0.723 176.909 176.300 -0.191 0.000 1.066 103 M CA 2.209 57.486 55.300 -0.038 0.000 1.072 103 M CB -0.585 32.151 32.600 0.226 0.000 1.199 103 M HN 0.433 nan 8.290 nan 0.000 0.535 104 F N -0.666 119.349 119.950 0.109 0.000 2.780 104 F HA 0.476 5.003 4.527 -0.000 0.000 0.394 104 F C -0.380 175.527 175.800 0.179 0.000 1.244 104 F CA -0.870 57.216 58.000 0.144 0.000 1.133 104 F CB 0.701 39.766 39.000 0.107 0.000 1.528 104 F HN 0.353 nan 8.300 nan 0.000 0.496 105 E N -0.955 119.509 120.200 0.440 0.000 2.720 105 E HA 0.533 4.883 4.350 -0.000 0.000 0.298 105 E C -2.196 174.554 176.600 0.250 0.000 1.150 105 E CA -0.952 55.655 56.400 0.346 0.000 0.921 105 E CB 0.771 30.708 29.700 0.395 0.000 1.164 105 E HN 0.394 nan 8.360 nan 0.000 0.447 106 V N -1.088 118.918 119.914 0.154 0.000 3.126 106 V HA 1.048 5.168 4.120 -0.000 0.000 0.314 106 V C -0.244 175.869 176.094 0.031 0.000 1.138 106 V CA -0.401 61.879 62.300 -0.033 0.000 1.034 106 V CB 1.350 33.166 31.823 -0.012 0.000 1.075 106 V HN 1.216 nan 8.190 nan 0.000 0.442 107 A N -0.561 122.215 122.820 -0.074 0.000 2.588 107 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 107 A C 0.508 178.058 177.584 -0.058 0.000 1.136 107 A CA -0.236 51.810 52.037 0.016 0.000 0.681 107 A CB 0.933 20.005 19.000 0.120 0.000 1.282 107 A HN 2.727 nan 8.150 nan 0.000 0.421 108 G N -1.321 107.465 108.800 -0.023 0.000 2.314 108 G HA2 0.202 4.162 3.960 -0.000 0.000 0.292 108 G HA3 0.202 4.162 3.960 -0.000 0.000 0.292 108 G C -0.200 174.621 174.900 -0.131 0.000 1.059 108 G CA 0.548 45.613 45.100 -0.058 0.000 0.982 108 G HN 1.820 nan 8.290 nan 0.000 0.505 109 V N -0.616 119.208 119.914 -0.151 0.000 3.098 109 V HA 0.633 4.753 4.120 -0.000 0.000 0.294 109 V C 0.694 176.654 176.094 -0.224 0.000 1.351 109 V CA -0.319 61.842 62.300 -0.231 0.000 0.999 109 V CB 2.119 33.714 31.823 -0.380 0.000 1.104 109 V HN 1.213 nan 8.190 nan 0.000 0.438 110 T N -0.217 114.211 114.554 -0.211 0.000 2.934 110 T HA 0.070 4.420 4.350 -0.000 0.000 0.306 110 T C 1.107 175.629 174.700 -0.297 0.000 1.042 110 T CA 0.709 62.689 62.100 -0.200 0.000 1.145 110 T CB 0.574 69.361 68.868 -0.136 0.000 0.982 110 T HN 1.023 nan 8.240 nan 0.000 0.544 111 E N 1.833 121.793 120.200 -0.401 0.000 2.401 111 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 111 E C 1.599 178.014 176.600 -0.308 0.000 1.023 111 E CA 1.331 57.338 56.400 -0.654 0.000 0.859 111 E CB -0.178 29.091 29.700 -0.718 0.000 0.780 111 E HN 0.982 nan 8.360 nan 0.000 0.523 112 E N 0.820 120.915 120.200 -0.174 0.000 2.170 112 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 112 E C 2.066 178.637 176.600 -0.048 0.000 0.981 112 E CA 0.332 56.687 56.400 -0.076 0.000 0.830 112 E CB -0.112 29.564 29.700 -0.041 0.000 0.775 112 E HN 0.330 nan 8.360 nan 0.000 0.470 113 Q N 0.881 120.633 119.800 -0.081 0.000 2.033 113 Q HA -0.030 4.310 4.340 -0.000 0.000 0.196 113 Q C 2.356 178.313 176.000 -0.071 0.000 0.970 113 Q CA 1.348 57.128 55.803 -0.038 0.000 0.828 113 Q CB -0.161 28.504 28.738 -0.121 0.000 0.895 113 Q HN 0.386 nan 8.270 nan 0.000 0.440 114 A N 1.321 124.061 122.820 -0.133 0.000 1.834 114 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 114 A C 2.010 179.574 177.584 -0.033 0.000 1.203 114 A CA 1.562 53.550 52.037 -0.082 0.000 0.621 114 A CB -0.819 18.083 19.000 -0.163 0.000 0.841 114 A HN 0.437 nan 8.150 nan 0.000 0.446 115 M N -0.827 118.745 119.600 -0.046 0.000 2.703 115 M HA -0.186 4.294 4.480 -0.000 0.000 0.253 115 M C 1.530 177.848 176.300 0.031 0.000 1.060 115 M CA 2.007 57.331 55.300 0.040 0.000 1.059 115 M CB -0.073 32.563 32.600 0.061 0.000 1.399 115 M HN 0.619 nan 8.290 nan 0.000 0.526 116 E N -0.436 119.766 120.200 0.003 0.000 2.256 116 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 116 E C 1.639 178.219 176.600 -0.034 0.000 0.908 116 E CA 1.112 57.527 56.400 0.024 0.000 0.915 116 E CB -0.190 29.555 29.700 0.074 0.000 0.890 116 E HN 0.382 nan 8.360 nan 0.000 0.484 117 A N 1.665 124.393 122.820 -0.154 0.000 1.834 117 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 117 A C 2.252 179.766 177.584 -0.117 0.000 1.203 117 A CA 1.825 53.707 52.037 -0.259 0.000 0.621 117 A CB -1.199 17.708 19.000 -0.154 0.000 0.841 117 A HN 0.327 nan 8.150 nan 0.000 0.446 118 L N -0.385 120.807 121.223 -0.051 0.000 2.089 118 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 118 L C 2.742 179.601 176.870 -0.018 0.000 1.079 118 L CA 1.962 56.783 54.840 -0.031 0.000 0.758 118 L CB -0.785 41.299 42.059 0.041 0.000 0.891 118 L HN 0.614 nan 8.230 nan 0.000 0.433 119 R N 0.738 121.246 120.500 0.012 0.000 2.204 119 R HA -0.228 4.112 4.340 -0.000 0.000 0.253 119 R C 1.859 178.204 176.300 0.076 0.000 1.172 119 R CA 1.730 57.853 56.100 0.039 0.000 0.994 119 R CB -0.108 30.241 30.300 0.081 0.000 0.874 119 R HN 0.331 nan 8.270 nan 0.000 0.462 120 I N 0.515 121.139 120.570 0.091 0.000 3.228 120 I HA 0.072 4.242 4.170 -0.000 0.000 0.279 120 I C 2.482 178.625 176.117 0.044 0.000 1.221 120 I CA 0.735 62.147 61.300 0.186 0.000 1.458 120 I CB -1.334 36.729 38.000 0.105 0.000 1.105 120 I HN 0.225 nan 8.210 nan 0.000 0.445 121 A N 1.509 124.293 122.820 -0.060 0.000 1.917 121 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 121 A C 2.395 179.943 177.584 -0.059 0.000 1.182 121 A CA 2.025 53.992 52.037 -0.115 0.000 0.633 121 A CB -1.331 17.564 19.000 -0.176 0.000 0.819 121 A HN 0.423 nan 8.150 nan 0.000 0.448 122 G N -2.473 106.264 108.800 -0.104 0.000 2.559 122 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 122 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 122 G C 1.234 175.998 174.900 -0.226 0.000 1.126 122 G CA 0.799 45.804 45.100 -0.159 0.000 0.778 122 G HN 0.702 nan 8.290 nan 0.000 0.543 123 H N -0.248 118.824 119.070 0.004 0.000 2.553 123 H HA 0.184 4.740 4.556 -0.000 0.000 0.265 123 H C 1.797 177.126 175.328 0.002 0.000 0.964 123 H CA 0.461 56.511 56.048 0.003 0.000 1.156 123 H CB 0.616 30.376 29.762 -0.003 0.000 1.411 123 H HN 0.247 nan 8.280 nan 0.000 0.558 124 K N 0.567 121.014 120.400 0.079 0.000 2.161 124 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 124 K C 0.864 177.495 176.600 0.051 0.000 1.035 124 K CA -0.085 56.234 56.287 0.054 0.000 0.970 124 K CB -0.326 32.187 32.500 0.021 0.000 0.866 124 K HN 0.034 nan 8.250 nan 0.000 0.461 125 L N 3.616 124.868 121.223 0.048 0.000 2.506 125 L HA -0.018 4.322 4.340 -0.000 0.000 0.281 125 L C -1.635 175.259 176.870 0.040 0.000 1.228 125 L CA -0.330 54.545 54.840 0.060 0.000 0.850 125 L CB -0.072 42.032 42.059 0.075 0.000 1.110 125 L HN 0.133 nan 8.230 nan 0.000 0.496 126 P HA 0.215 nan 4.420 nan 0.000 0.236 126 P C -0.592 176.720 177.300 0.020 0.000 1.749 126 P CA 0.266 63.384 63.100 0.029 0.000 0.994 126 P CB 0.170 31.887 31.700 0.028 0.000 1.599 127 I N -1.808 118.773 120.570 0.017 0.000 3.784 127 I HA 0.465 4.635 4.170 -0.000 0.000 0.282 127 I C 0.115 176.231 176.117 -0.002 0.000 1.135 127 I CA -1.186 60.121 61.300 0.012 0.000 1.237 127 I CB 0.637 38.651 38.000 0.023 0.000 1.324 127 I HN -0.360 nan 8.210 nan 0.000 0.437 128 K N 0.346 120.747 120.400 0.002 0.000 2.259 128 K HA 0.774 5.094 4.320 -0.000 0.000 0.252 128 K C -1.170 175.431 176.600 0.002 0.000 0.936 128 K CA -0.561 55.722 56.287 -0.006 0.000 0.810 128 K CB 2.197 34.697 32.500 0.001 0.000 1.143 128 K HN 0.858 nan 8.250 nan 0.000 0.427 129 T N -1.103 113.447 114.554 -0.006 0.000 2.831 129 T HA 0.565 4.915 4.350 -0.000 0.000 0.287 129 T C -1.007 173.703 174.700 0.018 0.000 1.070 129 T CA -0.966 61.142 62.100 0.012 0.000 1.010 129 T CB 2.113 70.990 68.868 0.015 0.000 1.264 129 T HN 0.474 nan 8.240 nan 0.000 0.532 130 K N 0.629 121.049 120.400 0.034 0.000 2.523 130 K HA 0.588 4.908 4.320 -0.000 0.000 0.257 130 K C -1.399 175.235 176.600 0.057 0.000 0.932 130 K CA -1.067 55.243 56.287 0.039 0.000 0.812 130 K CB 1.556 34.077 32.500 0.035 0.000 1.326 130 K HN 0.742 nan 8.250 nan 0.000 0.433 131 I N 1.282 121.889 120.570 0.062 0.000 2.530 131 I HA 0.612 4.782 4.170 -0.000 0.000 0.297 131 I C -0.377 175.781 176.117 0.068 0.000 1.011 131 I CA -0.922 60.428 61.300 0.085 0.000 1.107 131 I CB 1.049 39.111 38.000 0.105 0.000 1.285 131 I HN 0.329 nan 8.210 nan 0.000 0.436 132 V N 4.697 124.647 119.914 0.060 0.000 3.158 132 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 132 V C 0.737 176.746 176.094 -0.142 0.000 1.181 132 V CA -0.715 61.578 62.300 -0.011 0.000 1.054 132 V CB 2.333 34.159 31.823 0.005 0.000 1.085 132 V HN 0.777 nan 8.190 nan 0.000 0.446 133 R N -0.207 120.133 120.500 -0.266 0.000 2.107 133 R HA 0.599 4.939 4.340 -0.000 0.000 0.195 133 R C 0.822 176.938 176.300 -0.306 0.000 1.214 133 R CA 0.101 55.858 56.100 -0.572 0.000 1.129 133 R CB 0.583 30.502 30.300 -0.635 0.000 1.045 133 R HN 0.707 nan 8.270 nan 0.000 0.489 134 R N -1.782 118.618 120.500 -0.168 0.000 4.246 134 R HA -0.067 4.273 4.340 -0.000 0.000 0.254 134 R C -1.250 175.014 176.300 -0.060 0.000 0.888 134 R CA 0.146 56.195 56.100 -0.084 0.000 0.691 134 R CB -0.262 29.994 30.300 -0.074 0.000 1.925 134 R HN 0.179 nan 8.270 nan 0.000 0.401 135 D N -1.200 119.171 120.400 -0.048 0.000 2.978 135 D HA -0.249 4.391 4.640 -0.000 0.000 0.205 135 D C 0.665 176.934 176.300 -0.051 0.000 1.093 135 D CA 1.332 55.303 54.000 -0.047 0.000 1.006 135 D CB -1.104 39.667 40.800 -0.048 0.000 1.116 135 D HN 0.545 nan 8.370 nan 0.000 0.419 136 A N -0.228 122.573 122.820 -0.033 0.000 2.546 136 A HA -0.033 4.287 4.320 -0.000 0.000 0.190 136 A C 1.248 178.803 177.584 -0.049 0.000 1.102 136 A CA 1.523 53.553 52.037 -0.012 0.000 0.909 136 A CB -0.566 18.478 19.000 0.072 0.000 0.818 136 A HN 0.280 nan 8.150 nan 0.000 0.557 137 Y N -2.122 118.118 120.300 -0.100 0.000 2.862 137 Y HA 0.528 5.078 4.550 -0.000 0.000 0.347 137 Y C 0.637 176.406 175.900 -0.218 0.000 1.234 137 Y CA -0.027 57.980 58.100 -0.156 0.000 1.204 137 Y CB 0.950 39.277 38.460 -0.220 0.000 1.464 137 Y HN 0.746 nan 8.280 nan 0.000 0.710 138 D N -1.056 119.447 120.400 0.171 0.000 3.322 138 D HA -0.072 4.568 4.640 -0.000 0.000 0.304 138 D C -1.864 174.478 176.300 0.070 0.000 1.246 138 D CA -0.506 53.473 54.000 -0.036 0.000 0.746 138 D CB -0.376 40.389 40.800 -0.058 0.000 1.296 138 D HN 0.581 nan 8.370 nan 0.000 0.491 139 E N -0.120 120.079 120.200 -0.003 0.000 2.409 139 E HA 0.627 4.977 4.350 -0.000 0.000 0.259 139 E C -0.558 176.041 176.600 -0.001 0.000 0.932 139 E CA -0.282 56.128 56.400 0.016 0.000 0.809 139 E CB 1.567 31.260 29.700 -0.012 0.000 1.341 139 E HN 0.581 nan 8.360 nan 0.000 0.405 140 A N 2.584 125.408 122.820 0.006 0.000 5.813 140 A HA 0.426 4.746 4.320 -0.000 0.000 0.186 140 A C -1.440 176.141 177.584 -0.004 0.000 0.898 140 A CA -0.597 51.437 52.037 -0.004 0.000 0.822 140 A CB 1.098 20.090 19.000 -0.013 0.000 2.156 140 A HN 0.341 nan 8.150 nan 0.000 1.053 141 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 141 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481