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 3k3u_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKWF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 175.030 174.900 0.216 0.000 0.946 1 G CA 0.000 45.193 45.100 0.154 0.000 0.502 2 F N 0.995 120.952 119.950 0.011 0.000 2.102 2 F HA 0.071 4.593 4.527 -0.007 0.000 0.298 2 F C 2.693 178.478 175.800 -0.025 0.000 1.105 2 F CA 2.293 60.237 58.000 -0.094 0.000 1.239 2 F CB 0.149 38.950 39.000 -0.332 0.000 0.991 2 F HN 0.277 nan 8.300 nan 0.000 0.474 3 K N -0.173 120.259 120.400 0.052 0.000 2.057 3 K HA -0.234 4.082 4.320 -0.006 0.000 0.207 3 K C 2.084 178.670 176.600 -0.023 0.000 1.049 3 K CA 1.600 57.867 56.287 -0.034 0.000 0.931 3 K CB -0.533 31.989 32.500 0.036 0.000 0.714 3 K HN 0.306 nan 8.250 nan 0.000 0.440 4 Q N 1.650 121.469 119.800 0.031 0.000 2.119 4 Q HA -0.144 4.192 4.340 -0.006 0.000 0.201 4 Q C 1.340 177.376 176.000 0.061 0.000 0.972 4 Q CA 1.712 57.538 55.803 0.038 0.000 0.847 4 Q CB -0.159 28.603 28.738 0.040 0.000 0.903 4 Q HN 0.177 nan 8.270 nan 0.000 0.433 5 D N -0.075 120.407 120.400 0.137 0.000 2.158 5 D HA -0.179 4.458 4.640 -0.006 0.000 0.197 5 D C 1.805 178.218 176.300 0.189 0.000 0.995 5 D CA 1.355 55.518 54.000 0.272 0.000 0.846 5 D CB -0.231 40.961 40.800 0.652 0.000 0.941 5 D HN 0.391 nan 8.370 nan 0.000 0.456 6 I N 1.046 121.669 120.570 0.089 0.000 2.208 6 I HA -0.293 3.873 4.170 -0.006 0.000 0.245 6 I C 2.467 178.606 176.117 0.036 0.000 1.097 6 I CA 1.225 62.545 61.300 0.035 0.000 1.363 6 I CB -0.251 37.691 38.000 -0.098 0.000 1.051 6 I HN -0.053 nan 8.210 nan 0.000 0.413 7 A N 0.244 123.082 122.820 0.029 0.000 1.930 7 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 7 A C 2.383 179.997 177.584 0.051 0.000 1.175 7 A CA 2.280 54.338 52.037 0.035 0.000 0.627 7 A CB -1.027 17.988 19.000 0.026 0.000 0.815 7 A HN 0.382 nan 8.150 nan 0.000 0.443 8 T N 0.537 115.121 114.554 0.049 0.000 2.652 8 T HA -0.135 4.211 4.350 -0.006 0.000 0.267 8 T C 1.806 176.564 174.700 0.096 0.000 1.039 8 T CA 1.663 63.797 62.100 0.056 0.000 1.153 8 T CB -0.439 68.418 68.868 -0.020 0.000 0.863 8 T HN 0.433 nan 8.240 nan 0.000 0.428 9 I N 0.549 121.119 120.570 0.001 0.000 2.179 9 I HA -0.173 3.994 4.170 -0.006 0.000 0.242 9 I C 2.791 178.990 176.117 0.137 0.000 1.088 9 I CA 1.347 62.614 61.300 -0.055 0.000 1.357 9 I CB -0.352 37.542 38.000 -0.176 0.000 1.051 9 I HN 0.118 nan 8.210 nan 0.000 0.409 10 R N 0.595 121.151 120.500 0.094 0.000 2.152 10 R HA -0.108 4.228 4.340 -0.006 0.000 0.232 10 R C 2.270 178.630 176.300 0.099 0.000 1.117 10 R CA 1.262 57.417 56.100 0.093 0.000 0.981 10 R CB -0.536 29.805 30.300 0.068 0.000 0.870 10 R HN 0.454 nan 8.270 nan 0.000 0.451 11 G N -0.343 108.526 108.800 0.114 0.000 2.598 11 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.215 11 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.215 11 G C 0.232 175.196 174.900 0.106 0.000 1.131 11 G CA 0.415 45.574 45.100 0.099 0.000 0.785 11 G HN 0.160 nan 8.290 nan 0.000 0.539 12 D N -1.043 119.458 120.400 0.167 0.000 3.100 12 D HA 0.143 4.780 4.640 -0.006 0.000 0.350 12 D C 1.361 177.724 176.300 0.106 0.000 1.310 12 D CA -0.464 53.587 54.000 0.085 0.000 0.741 12 D CB -0.005 40.788 40.800 -0.010 0.000 1.248 12 D HN 0.045 nan 8.370 nan 0.000 0.527 13 L N 0.285 121.567 121.223 0.097 0.000 2.056 13 L HA 0.084 4.420 4.340 -0.006 0.000 0.207 13 L C 2.355 179.206 176.870 -0.031 0.000 1.078 13 L CA 1.145 56.033 54.840 0.080 0.000 0.749 13 L CB 0.043 42.149 42.059 0.079 0.000 0.901 13 L HN 0.078 nan 8.230 nan 0.000 0.433 14 R N -1.136 119.337 120.500 -0.045 0.000 2.081 14 R HA -0.162 4.174 4.340 -0.006 0.000 0.235 14 R C 2.029 178.243 176.300 -0.142 0.000 1.131 14 R CA 2.037 58.085 56.100 -0.087 0.000 0.960 14 R CB -0.302 29.970 30.300 -0.047 0.000 0.856 14 R HN 0.368 nan 8.270 nan 0.000 0.436 15 T N -0.025 114.439 114.554 -0.152 0.000 2.737 15 T HA -0.138 4.209 4.350 -0.006 0.000 0.265 15 T C 1.414 175.950 174.700 -0.272 0.000 1.038 15 T CA 1.415 63.386 62.100 -0.215 0.000 1.144 15 T CB -0.388 68.315 68.868 -0.274 0.000 0.866 15 T HN 0.258 nan 8.240 nan 0.000 0.434 16 Y N 1.567 121.739 120.300 -0.215 0.000 2.181 16 Y HA 0.044 4.590 4.550 -0.006 0.000 0.288 16 Y C 2.741 178.213 175.900 -0.714 0.000 1.146 16 Y CA 0.415 58.304 58.100 -0.353 0.000 1.164 16 Y CB -1.035 37.271 38.460 -0.257 0.000 0.982 16 Y HN 0.192 nan 8.280 nan 0.000 0.515 17 A N -0.125 122.291 122.820 -0.672 0.000 1.883 17 A HA -0.267 4.050 4.320 -0.006 0.000 0.217 17 A C 2.133 179.214 177.584 -0.838 0.000 1.186 17 A CA 1.977 53.215 52.037 -1.332 0.000 0.624 17 A CB -0.727 17.773 19.000 -0.835 0.000 0.822 17 A HN 0.547 nan 8.150 nan 0.000 0.444 18 Q N -0.711 118.828 119.800 -0.435 0.000 2.079 18 Q HA -0.159 4.177 4.340 -0.006 0.000 0.200 18 Q C 1.463 177.369 176.000 -0.156 0.000 0.974 18 Q CA 1.392 57.082 55.803 -0.189 0.000 0.840 18 Q CB -0.194 28.541 28.738 -0.006 0.000 0.898 18 Q HN 0.585 nan 8.270 nan 0.000 0.430 19 D N 0.506 120.759 120.400 -0.246 0.000 2.144 19 D HA -0.083 4.553 4.640 -0.006 0.000 0.200 19 D C 1.789 177.855 176.300 -0.390 0.000 0.978 19 D CA 0.880 54.749 54.000 -0.218 0.000 0.833 19 D CB -0.000 40.738 40.800 -0.103 0.000 0.961 19 D HN 0.242 nan 8.370 nan 0.000 0.470 20 I N 0.018 120.208 120.570 -0.633 0.000 2.286 20 I HA -0.206 3.960 4.170 -0.006 0.000 0.245 20 I C 2.128 178.149 176.117 -0.159 0.000 1.104 20 I CA 0.443 61.406 61.300 -0.562 0.000 1.397 20 I CB -0.101 37.536 38.000 -0.604 0.000 1.072 20 I HN -0.117 nan 8.210 nan 0.000 0.417 21 F N 1.687 121.418 119.950 -0.365 0.000 2.134 21 F HA -0.169 4.355 4.527 -0.006 0.000 0.299 21 F C 2.145 177.918 175.800 -0.045 0.000 1.097 21 F CA 1.549 59.407 58.000 -0.238 0.000 1.264 21 F CB -0.447 38.267 39.000 -0.477 0.000 1.001 21 F HN -0.100 nan 8.300 nan 0.000 0.479 22 L N -0.282 120.879 121.223 -0.102 0.000 2.046 22 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 22 L C 2.770 179.568 176.870 -0.120 0.000 1.077 22 L CA 1.205 55.947 54.840 -0.164 0.000 0.747 22 L CB -1.218 40.786 42.059 -0.091 0.000 0.896 22 L HN 0.192 nan 8.230 nan 0.000 0.432 23 A N -0.117 122.678 122.820 -0.041 0.000 1.940 23 A HA -0.278 4.039 4.320 -0.006 0.000 0.219 23 A C 2.164 179.790 177.584 0.071 0.000 1.176 23 A CA 1.709 53.763 52.037 0.029 0.000 0.631 23 A CB -0.796 18.265 19.000 0.101 0.000 0.814 23 A HN 0.430 nan 8.150 nan 0.000 0.446 24 F N 0.648 120.576 119.950 -0.038 0.000 2.084 24 F HA -0.104 4.420 4.527 -0.005 0.000 0.296 24 F C 1.859 177.689 175.800 0.051 0.000 1.111 24 F CA 1.722 59.770 58.000 0.081 0.000 1.224 24 F CB -0.481 38.579 39.000 0.100 0.000 0.991 24 F HN 0.131 nan 8.300 nan 0.000 0.471 25 L N 0.328 121.330 121.223 -0.370 0.000 2.083 25 L HA -0.234 4.103 4.340 -0.006 0.000 0.209 25 L C 2.198 178.898 176.870 -0.284 0.000 1.083 25 L CA 1.230 55.792 54.840 -0.464 0.000 0.752 25 L CB -0.858 40.892 42.059 -0.516 0.000 0.899 25 L HN 0.215 nan 8.230 nan 0.000 0.433 26 N N 0.069 118.639 118.700 -0.217 0.000 2.300 26 N HA -0.151 4.585 4.740 -0.006 0.000 0.179 26 N C 1.786 177.181 175.510 -0.193 0.000 1.016 26 N CA 0.952 53.900 53.050 -0.170 0.000 0.876 26 N CB 0.011 38.420 38.487 -0.131 0.000 0.979 26 N HN 0.322 nan 8.380 nan 0.000 0.432 27 K N -0.172 120.080 120.400 -0.246 0.000 2.155 27 K HA -0.062 4.254 4.320 -0.006 0.000 0.203 27 K C -0.245 175.965 176.600 -0.650 0.000 1.052 27 K CA 0.989 57.001 56.287 -0.458 0.000 0.948 27 K CB 0.170 32.338 32.500 -0.553 0.000 0.728 27 K HN 0.119 nan 8.250 nan 0.000 0.448 28 Y N -0.020 120.164 120.300 -0.193 0.000 2.584 28 Y HA 0.263 4.809 4.550 -0.006 0.000 0.358 28 Y C -2.104 173.663 175.900 -0.221 0.000 1.028 28 Y CA -2.420 55.562 58.100 -0.197 0.000 1.148 28 Y CB 1.386 39.694 38.460 -0.253 0.000 1.126 28 Y HN 0.079 nan 8.280 nan 0.000 0.658 29 P HA -0.141 nan 4.420 nan 0.000 0.220 29 P C 0.519 177.825 177.300 0.010 0.000 1.148 29 P CA 1.491 64.562 63.100 -0.049 0.000 0.803 29 P CB 0.493 32.165 31.700 -0.046 0.000 0.782 30 D N 0.275 120.702 120.400 0.046 0.000 2.263 30 D HA -0.143 4.493 4.640 -0.006 0.000 0.208 30 D C 1.653 178.021 176.300 0.113 0.000 0.971 30 D CA 0.775 54.814 54.000 0.065 0.000 0.867 30 D CB -0.555 40.290 40.800 0.075 0.000 0.929 30 D HN 0.234 nan 8.370 nan 0.000 0.492 31 E N 0.824 121.113 120.200 0.148 0.000 2.333 31 E HA -0.105 4.241 4.350 -0.006 0.000 0.198 31 E C 1.873 178.764 176.600 0.486 0.000 1.007 31 E CA 0.195 56.795 56.400 0.334 0.000 0.845 31 E CB -0.155 29.606 29.700 0.101 0.000 0.766 31 E HN 0.426 nan 8.360 nan 0.000 0.507 32 R N 0.714 121.398 120.500 0.306 0.000 2.241 32 R HA -0.091 4.245 4.340 -0.006 0.000 0.224 32 R C 2.335 178.836 176.300 0.336 0.000 1.101 32 R CA 0.966 57.312 56.100 0.409 0.000 0.995 32 R CB -0.265 30.179 30.300 0.239 0.000 0.870 32 R HN 0.193 nan 8.270 nan 0.000 0.463 33 R N -0.453 120.120 120.500 0.121 0.000 2.237 33 R HA -0.136 4.200 4.340 -0.006 0.000 0.219 33 R C 0.821 177.017 176.300 -0.174 0.000 1.080 33 R CA 1.358 57.411 56.100 -0.078 0.000 0.995 33 R CB -0.352 29.814 30.300 -0.224 0.000 0.875 33 R HN 0.254 nan 8.270 nan 0.000 0.462 34 Y N 0.016 120.361 120.300 0.075 0.000 2.519 34 Y HA 0.178 4.725 4.550 -0.005 0.000 0.287 34 Y C 0.606 176.336 175.900 -0.284 0.000 1.128 34 Y CA 0.244 58.256 58.100 -0.147 0.000 1.282 34 Y CB 0.081 38.371 38.460 -0.283 0.000 1.027 34 Y HN -0.096 nan 8.280 nan 0.000 0.551 35 F N -0.643 119.458 119.950 0.251 0.000 2.456 35 F HA 0.526 5.050 4.527 -0.006 0.000 0.364 35 F C 0.093 175.866 175.800 -0.046 0.000 1.092 35 F CA -1.035 57.038 58.000 0.123 0.000 1.125 35 F CB 0.573 39.693 39.000 0.200 0.000 1.543 35 F HN -0.483 nan 8.300 nan 0.000 0.504 36 K N 0.105 120.482 120.400 -0.039 0.000 2.464 36 K HA 0.319 4.636 4.320 -0.006 0.000 0.253 36 K C -0.885 175.597 176.600 -0.197 0.000 0.933 36 K CA -0.922 55.319 56.287 -0.076 0.000 0.801 36 K CB 1.455 33.945 32.500 -0.018 0.000 1.271 36 K HN 0.606 nan 8.250 nan 0.000 0.430 37 N N 0.469 119.149 118.700 -0.033 0.000 2.850 37 N HA -0.209 4.527 4.740 -0.006 0.000 0.249 37 N C -0.054 175.582 175.510 0.209 0.000 1.060 37 N CA 0.806 53.886 53.050 0.048 0.000 0.825 37 N CB -1.012 37.501 38.487 0.044 0.000 1.132 37 N HN 0.497 nan 8.380 nan 0.000 0.564 38 Y N -0.528 119.842 120.300 0.117 0.000 2.524 38 Y HA 0.298 4.844 4.550 -0.007 0.000 0.270 38 Y C 1.484 177.394 175.900 0.016 0.000 1.094 38 Y CA 0.140 58.285 58.100 0.074 0.000 1.276 38 Y CB -0.294 38.241 38.460 0.125 0.000 1.130 38 Y HN 0.148 nan 8.280 nan 0.000 0.536 39 V N -0.943 119.078 119.914 0.179 0.000 2.963 39 V HA 0.538 4.655 4.120 -0.006 0.000 0.306 39 V C 1.291 177.414 176.094 0.047 0.000 1.077 39 V CA 0.073 62.425 62.300 0.086 0.000 1.124 39 V CB 0.561 32.423 31.823 0.064 0.000 0.987 39 V HN 0.619 nan 8.190 nan 0.000 0.487 40 G N 2.070 110.877 108.800 0.012 0.000 2.143 40 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.248 40 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.248 40 G C 0.007 174.893 174.900 -0.023 0.000 0.991 40 G CA 0.529 45.626 45.100 -0.005 0.000 0.689 40 G HN 0.979 nan 8.290 nan 0.000 0.522 41 K N 0.542 120.917 120.400 -0.042 0.000 2.378 41 K HA 0.596 4.912 4.320 -0.006 0.000 0.252 41 K C 0.505 177.031 176.600 -0.123 0.000 0.931 41 K CA -0.140 56.098 56.287 -0.081 0.000 0.794 41 K CB 1.970 34.414 32.500 -0.093 0.000 1.181 41 K HN 0.358 nan 8.250 nan 0.000 0.425 42 S N 0.726 116.351 115.700 -0.126 0.000 2.624 42 S HA 0.081 4.547 4.470 -0.006 0.000 0.263 42 S C 0.560 175.036 174.600 -0.208 0.000 1.287 42 S CA -0.350 57.765 58.200 -0.141 0.000 0.990 42 S CB 0.699 63.833 63.200 -0.110 0.000 0.950 42 S HN 0.515 nan 8.310 nan 0.000 0.561 43 D N 0.657 120.935 120.400 -0.202 0.000 2.116 43 D HA -0.126 4.511 4.640 -0.006 0.000 0.193 43 D C 2.106 178.244 176.300 -0.270 0.000 0.998 43 D CA 1.544 55.392 54.000 -0.252 0.000 0.836 43 D CB -0.274 40.422 40.800 -0.173 0.000 0.951 43 D HN 0.535 nan 8.370 nan 0.000 0.449 44 Q N 0.355 120.043 119.800 -0.187 0.000 2.119 44 Q HA -0.107 4.229 4.340 -0.006 0.000 0.201 44 Q C 2.099 177.991 176.000 -0.180 0.000 0.972 44 Q CA 0.823 56.530 55.803 -0.160 0.000 0.847 44 Q CB -0.161 28.513 28.738 -0.107 0.000 0.903 44 Q HN 0.540 nan 8.270 nan 0.000 0.433 45 E N 0.516 120.607 120.200 -0.183 0.000 2.077 45 E HA -0.135 4.212 4.350 -0.006 0.000 0.193 45 E C 2.214 178.661 176.600 -0.255 0.000 0.989 45 E CA 0.685 56.983 56.400 -0.170 0.000 0.800 45 E CB -0.105 29.516 29.700 -0.131 0.000 0.746 45 E HN 0.240 nan 8.360 nan 0.000 0.452 46 L N 0.906 121.869 121.223 -0.434 0.000 2.012 46 L HA -0.234 4.103 4.340 -0.006 0.000 0.210 46 L C 2.300 178.671 176.870 -0.832 0.000 1.073 46 L CA 1.446 55.792 54.840 -0.823 0.000 0.748 46 L CB -0.321 40.926 42.059 -1.353 0.000 0.891 46 L HN 0.022 nan 8.230 nan 0.000 0.431 47 K N -0.666 119.381 120.400 -0.589 0.000 2.280 47 K HA -0.075 4.241 4.320 -0.006 0.000 0.202 47 K C 1.896 178.449 176.600 -0.078 0.000 1.047 47 K CA 1.049 57.202 56.287 -0.224 0.000 0.942 47 K CB -0.027 32.396 32.500 -0.128 0.000 0.739 47 K HN 0.125 nan 8.250 nan 0.000 0.457 48 S N 0.306 115.938 115.700 -0.114 0.000 2.575 48 S HA 0.180 4.646 4.470 -0.006 0.000 0.215 48 S C 0.462 175.051 174.600 -0.020 0.000 0.966 48 S CA -0.056 58.114 58.200 -0.050 0.000 0.911 48 S CB 0.084 63.250 63.200 -0.058 0.000 0.780 48 S HN 0.198 nan 8.310 nan 0.000 0.514 49 M N 0.757 120.346 119.600 -0.019 0.000 2.232 49 M HA 0.188 4.664 4.480 -0.006 0.000 0.321 49 M C 1.624 177.969 176.300 0.074 0.000 1.101 49 M CA -0.230 55.096 55.300 0.043 0.000 1.181 49 M CB 0.389 33.047 32.600 0.096 0.000 1.432 49 M HN 0.218 nan 8.290 nan 0.000 0.457 50 A N 2.362 125.220 122.820 0.063 0.000 1.940 50 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 50 A C 1.831 179.445 177.584 0.051 0.000 1.176 50 A CA 1.668 53.736 52.037 0.052 0.000 0.631 50 A CB -0.252 18.773 19.000 0.043 0.000 0.814 50 A HN 0.860 nan 8.150 nan 0.000 0.446 51 K N -2.520 117.897 120.400 0.029 0.000 2.367 51 K HA 0.203 4.519 4.320 -0.006 0.000 0.195 51 K C 1.470 178.016 176.600 -0.090 0.000 1.060 51 K CA 0.122 56.333 56.287 -0.127 0.000 1.022 51 K CB 0.001 32.245 32.500 -0.426 0.000 0.894 51 K HN 0.418 nan 8.250 nan 0.000 0.540 52 F N 2.039 121.967 119.950 -0.036 0.000 2.043 52 F HA -0.203 4.321 4.527 -0.005 0.000 0.297 52 F C 2.098 177.912 175.800 0.023 0.000 1.121 52 F CA 2.190 60.204 58.000 0.025 0.000 1.199 52 F CB -0.634 38.336 39.000 -0.049 0.000 0.968 52 F HN 0.015 nan 8.300 nan 0.000 0.478 53 G N -0.538 108.329 108.800 0.113 0.000 2.418 53 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.217 53 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.217 53 G C 1.318 176.203 174.900 -0.025 0.000 1.158 53 G CA 1.038 46.133 45.100 -0.010 0.000 0.771 53 G HN 0.356 nan 8.290 nan 0.000 0.545 54 D N 0.087 120.517 120.400 0.051 0.000 2.092 54 D HA -0.077 4.559 4.640 -0.006 0.000 0.193 54 D C 2.119 178.530 176.300 0.185 0.000 0.994 54 D CA 0.937 55.004 54.000 0.112 0.000 0.828 54 D CB -0.558 40.332 40.800 0.151 0.000 0.963 54 D HN 0.511 nan 8.370 nan 0.000 0.450 55 H N -0.240 118.845 119.070 0.025 0.000 2.353 55 H HA -0.097 4.455 4.556 -0.006 0.000 0.300 55 H C 2.312 177.646 175.328 0.010 0.000 1.090 55 H CA 1.659 57.740 56.048 0.056 0.000 1.327 55 H CB 0.101 29.936 29.762 0.121 0.000 1.383 55 H HN 0.250 nan 8.280 nan 0.000 0.508 56 T N -0.861 113.652 114.554 -0.069 0.000 2.777 56 T HA -0.124 4.222 4.350 -0.006 0.000 0.266 56 T C 1.767 176.447 174.700 -0.034 0.000 1.040 56 T CA 1.141 63.066 62.100 -0.292 0.000 1.141 56 T CB -0.147 68.320 68.868 -0.667 0.000 0.868 56 T HN 0.375 nan 8.240 nan 0.000 0.444 57 E N 1.232 121.423 120.200 -0.015 0.000 2.051 57 E HA -0.132 4.215 4.350 -0.006 0.000 0.192 57 E C 2.406 179.095 176.600 0.148 0.000 0.991 57 E CA 1.178 57.613 56.400 0.058 0.000 0.799 57 E CB -0.132 29.588 29.700 0.033 0.000 0.748 57 E HN 0.563 nan 8.360 nan 0.000 0.449 58 K N 0.160 120.645 120.400 0.141 0.000 2.103 58 K HA -0.180 4.137 4.320 -0.006 0.000 0.207 58 K C 1.881 178.599 176.600 0.197 0.000 1.048 58 K CA 1.258 57.625 56.287 0.134 0.000 0.930 58 K CB -0.208 32.341 32.500 0.082 0.000 0.716 58 K HN 0.276 nan 8.250 nan 0.000 0.444 59 W N 0.844 122.144 121.300 0.001 0.000 2.355 59 W HA -0.151 4.506 4.660 -0.006 0.000 0.309 59 W C 1.370 177.840 176.519 -0.083 0.000 1.206 59 W CA 1.296 58.612 57.345 -0.049 0.000 1.284 59 W CB -0.813 28.586 29.460 -0.101 0.000 1.145 59 W HN -0.022 nan 8.180 nan 0.000 0.502 60 F N 1.511 121.610 119.950 0.248 0.000 2.325 60 F HA -0.166 4.358 4.527 -0.005 0.000 0.299 60 F C 2.234 178.102 175.800 0.113 0.000 1.090 60 F CA 1.421 59.496 58.000 0.124 0.000 1.392 60 F CB -0.768 38.193 39.000 -0.065 0.000 1.053 60 F HN -0.155 nan 8.300 nan 0.000 0.521 61 N N 0.448 119.294 118.700 0.244 0.000 2.069 61 N HA -0.190 4.546 4.740 -0.006 0.000 0.191 61 N C 1.881 177.470 175.510 0.132 0.000 1.031 61 N CA 1.208 54.352 53.050 0.157 0.000 0.852 61 N CB -0.728 37.828 38.487 0.116 0.000 1.018 61 N HN 0.222 nan 8.380 nan 0.000 0.423 62 L N 0.757 122.055 121.223 0.125 0.000 2.109 62 L HA 0.103 4.440 4.340 -0.006 0.000 0.207 62 L C 2.202 179.150 176.870 0.129 0.000 1.086 62 L CA 1.229 56.128 54.840 0.098 0.000 0.760 62 L CB -0.602 41.492 42.059 0.058 0.000 0.910 62 L HN 0.147 nan 8.230 nan 0.000 0.437 63 M N -1.530 118.156 119.600 0.142 0.000 2.108 63 M HA -0.255 4.221 4.480 -0.006 0.000 0.261 63 M C 1.977 178.416 176.300 0.231 0.000 1.066 63 M CA 1.781 57.199 55.300 0.196 0.000 1.107 63 M CB -0.023 32.617 32.600 0.067 0.000 1.356 63 M HN 0.294 nan 8.290 nan 0.000 0.406 64 M N -0.098 119.607 119.600 0.176 0.000 2.175 64 M HA -0.147 4.329 4.480 -0.006 0.000 0.264 64 M C 1.742 178.097 176.300 0.092 0.000 1.063 64 M CA 1.609 56.992 55.300 0.139 0.000 1.119 64 M CB -1.356 31.319 32.600 0.125 0.000 1.377 64 M HN 0.340 nan 8.290 nan 0.000 0.415 65 E N -0.164 120.096 120.200 0.100 0.000 2.077 65 E HA -0.136 4.210 4.350 -0.006 0.000 0.193 65 E C 2.142 178.800 176.600 0.098 0.000 0.989 65 E CA 1.187 57.635 56.400 0.080 0.000 0.800 65 E CB -0.074 29.670 29.700 0.073 0.000 0.746 65 E HN 0.255 nan 8.360 nan 0.000 0.452 66 V N 1.446 121.453 119.914 0.155 0.000 2.295 66 V HA -0.276 3.841 4.120 -0.006 0.000 0.246 66 V C 2.360 178.598 176.094 0.240 0.000 1.049 66 V CA 1.860 64.295 62.300 0.226 0.000 1.024 66 V CB -0.741 31.271 31.823 0.314 0.000 0.648 66 V HN 0.315 nan 8.190 nan 0.000 0.447 67 A N -0.200 122.686 122.820 0.110 0.000 1.933 67 A HA -0.290 4.027 4.320 -0.006 0.000 0.218 67 A C 2.071 179.608 177.584 -0.079 0.000 1.175 67 A CA 2.170 54.042 52.037 -0.276 0.000 0.628 67 A CB -0.627 18.026 19.000 -0.578 0.000 0.814 67 A HN 0.551 nan 8.150 nan 0.000 0.444 68 D N -0.756 119.625 120.400 -0.033 0.000 2.183 68 D HA -0.053 4.583 4.640 -0.006 0.000 0.203 68 D C 2.092 178.411 176.300 0.031 0.000 0.969 68 D CA 0.819 54.812 54.000 -0.011 0.000 0.842 68 D CB -0.146 40.654 40.800 0.001 0.000 0.957 68 D HN 0.404 nan 8.370 nan 0.000 0.484 69 R N 0.011 120.543 120.500 0.053 0.000 2.276 69 R HA 0.254 4.591 4.340 -0.006 0.000 0.203 69 R C 0.807 177.145 176.300 0.063 0.000 1.017 69 R CA 0.122 56.255 56.100 0.055 0.000 1.010 69 R CB 0.152 30.486 30.300 0.057 0.000 0.900 69 R HN 0.040 nan 8.270 nan 0.000 0.469 70 A N 0.947 123.821 122.820 0.090 0.000 2.366 70 A HA 0.231 4.547 4.320 -0.006 0.000 0.249 70 A C -0.053 177.555 177.584 0.041 0.000 1.084 70 A CA 0.280 52.371 52.037 0.089 0.000 0.794 70 A CB 0.549 19.639 19.000 0.151 0.000 1.034 70 A HN 0.048 nan 8.150 nan 0.000 0.491 71 T N 1.457 116.017 114.554 0.009 0.000 2.792 71 T HA 0.476 4.823 4.350 -0.006 0.000 0.280 71 T C -0.862 173.803 174.700 -0.059 0.000 0.990 71 T CA 0.020 62.111 62.100 -0.016 0.000 0.960 71 T CB 0.824 69.684 68.868 -0.014 0.000 0.939 71 T HN 0.698 nan 8.240 nan 0.000 0.439 72 D N 1.212 121.561 120.400 -0.085 0.000 2.701 72 D HA -0.184 4.452 4.640 -0.006 0.000 0.235 72 D C 0.708 176.865 176.300 -0.239 0.000 1.155 72 D CA 0.709 54.622 54.000 -0.145 0.000 0.649 72 D CB -1.728 39.012 40.800 -0.100 0.000 1.050 72 D HN 0.941 nan 8.370 nan 0.000 0.425 73 C N -2.605 116.481 119.300 -0.356 0.000 4.392 73 C HA -0.207 4.249 4.460 -0.006 0.000 0.280 73 C C 0.841 175.773 174.990 -0.098 0.000 1.381 73 C CA 0.297 59.038 59.018 -0.463 0.000 1.871 73 C CB -2.353 24.969 27.740 -0.695 0.000 1.323 73 C HN 0.449 nan 8.230 nan 0.000 0.772 74 V N 2.907 122.786 119.914 -0.058 0.000 2.333 74 V HA 0.408 4.524 4.120 -0.006 0.000 0.274 74 V C -1.190 174.925 176.094 0.034 0.000 1.028 74 V CA -0.953 61.327 62.300 -0.033 0.000 0.851 74 V CB 1.344 33.132 31.823 -0.058 0.000 1.000 74 V HN 0.203 nan 8.190 nan 0.000 0.456 75 P HA 0.232 nan 4.420 nan 0.000 0.274 75 P C -0.303 177.012 177.300 0.025 0.000 1.237 75 P CA -0.412 62.748 63.100 0.100 0.000 0.793 75 P CB 1.133 32.868 31.700 0.057 0.000 0.977 76 L N 1.384 122.629 121.223 0.037 0.000 2.453 76 L HA 0.050 4.386 4.340 -0.006 0.000 0.272 76 L C 2.042 178.903 176.870 -0.015 0.000 1.182 76 L CA -0.267 54.578 54.840 0.008 0.000 0.858 76 L CB 0.157 42.227 42.059 0.018 0.000 1.120 76 L HN 0.464 nan 8.230 nan 0.000 0.474 77 A N 2.186 124.989 122.820 -0.028 0.000 1.940 77 A HA -0.192 4.124 4.320 -0.006 0.000 0.219 77 A C 2.327 179.889 177.584 -0.038 0.000 1.176 77 A CA 1.979 53.991 52.037 -0.042 0.000 0.631 77 A CB -0.570 18.405 19.000 -0.041 0.000 0.814 77 A HN 0.907 nan 8.150 nan 0.000 0.446 78 S N -0.226 115.460 115.700 -0.024 0.000 2.402 78 S HA -0.165 4.301 4.470 -0.006 0.000 0.229 78 S C 1.457 176.046 174.600 -0.019 0.000 1.021 78 S CA 1.310 59.498 58.200 -0.021 0.000 0.974 78 S CB -0.406 62.787 63.200 -0.013 0.000 0.800 78 S HN 0.521 nan 8.310 nan 0.000 0.484 79 D N 2.230 122.625 120.400 -0.009 0.000 2.117 79 D HA 0.100 4.736 4.640 -0.006 0.000 0.198 79 D C 2.318 178.603 176.300 -0.024 0.000 0.982 79 D CA 1.357 55.358 54.000 0.002 0.000 0.828 79 D CB -0.569 40.253 40.800 0.037 0.000 0.967 79 D HN 0.527 nan 8.370 nan 0.000 0.464 80 A N 1.026 123.815 122.820 -0.053 0.000 1.902 80 A HA -0.225 4.092 4.320 -0.006 0.000 0.217 80 A C 2.003 179.531 177.584 -0.094 0.000 1.181 80 A CA 1.555 53.531 52.037 -0.103 0.000 0.623 80 A CB -0.889 18.033 19.000 -0.130 0.000 0.818 80 A HN 0.263 nan 8.150 nan 0.000 0.443 81 N N -1.031 117.629 118.700 -0.068 0.000 2.104 81 N HA -0.157 4.579 4.740 -0.006 0.000 0.190 81 N C 1.675 177.156 175.510 -0.048 0.000 1.024 81 N CA 1.845 54.860 53.050 -0.058 0.000 0.853 81 N CB -0.096 38.364 38.487 -0.046 0.000 1.008 81 N HN 0.463 nan 8.380 nan 0.000 0.424 82 T N 1.682 116.212 114.554 -0.040 0.000 2.684 82 T HA -0.118 4.228 4.350 -0.006 0.000 0.267 82 T C 1.949 176.629 174.700 -0.034 0.000 1.036 82 T CA 0.924 63.001 62.100 -0.038 0.000 1.148 82 T CB -0.211 68.639 68.868 -0.031 0.000 0.863 82 T HN 0.204 nan 8.240 nan 0.000 0.436 83 L N 0.621 121.835 121.223 -0.015 0.000 2.141 83 L HA -0.057 4.279 4.340 -0.006 0.000 0.209 83 L C 2.606 179.541 176.870 0.107 0.000 1.094 83 L CA 0.719 55.603 54.840 0.072 0.000 0.763 83 L CB -0.617 41.454 42.059 0.021 0.000 0.908 83 L HN 0.156 nan 8.230 nan 0.000 0.437 84 V N -0.909 118.991 119.914 -0.023 0.000 2.453 84 V HA -0.203 3.913 4.120 -0.006 0.000 0.247 84 V C 2.386 178.480 176.094 0.001 0.000 1.048 84 V CA 1.364 63.646 62.300 -0.029 0.000 1.049 84 V CB -0.397 31.379 31.823 -0.077 0.000 0.672 84 V HN 0.455 nan 8.190 nan 0.000 0.457 85 Q N -0.992 118.796 119.800 -0.020 0.000 2.331 85 Q HA 0.170 4.507 4.340 -0.006 0.000 0.203 85 Q C 1.045 177.018 176.000 -0.045 0.000 0.944 85 Q CA 0.156 55.941 55.803 -0.029 0.000 0.892 85 Q CB -0.088 28.628 28.738 -0.036 0.000 0.983 85 Q HN 0.529 nan 8.270 nan 0.000 0.482 86 M N 1.426 120.981 119.600 -0.075 0.000 2.290 86 M HA -0.097 4.379 4.480 -0.006 0.000 0.356 86 M C 1.522 177.749 176.300 -0.122 0.000 1.448 86 M CA 0.493 55.697 55.300 -0.159 0.000 0.993 86 M CB 0.447 32.822 32.600 -0.375 0.000 1.934 86 M HN -0.048 nan 8.290 nan 0.000 0.461 87 K N 2.419 122.756 120.400 -0.105 0.000 2.152 87 K HA -0.232 4.084 4.320 -0.006 0.000 0.206 87 K C 1.330 177.889 176.600 -0.068 0.000 1.048 87 K CA 1.796 58.043 56.287 -0.066 0.000 0.933 87 K CB 0.209 32.675 32.500 -0.056 0.000 0.721 87 K HN 0.652 nan 8.250 nan 0.000 0.447 88 Q N -0.742 118.974 119.800 -0.139 0.000 2.364 88 Q HA -0.096 4.240 4.340 -0.006 0.000 0.209 88 Q C 0.522 176.518 176.000 -0.007 0.000 0.977 88 Q CA 1.253 56.980 55.803 -0.127 0.000 0.885 88 Q CB 0.039 28.636 28.738 -0.236 0.000 0.941 88 Q HN 0.542 nan 8.270 nan 0.000 0.464 89 H N -1.417 117.594 119.070 -0.099 0.000 2.505 89 H HA 0.168 4.720 4.556 -0.007 0.000 0.286 89 H C 1.423 176.722 175.328 -0.049 0.000 1.072 89 H CA 0.181 56.174 56.048 -0.092 0.000 1.141 89 H CB 0.653 30.384 29.762 -0.052 0.000 1.550 89 H HN 0.269 nan 8.280 nan 0.000 0.547 90 S N -0.382 115.360 115.700 0.071 0.000 2.447 90 S HA -0.111 4.355 4.470 -0.006 0.000 0.233 90 S C 1.829 176.457 174.600 0.048 0.000 1.006 90 S CA 1.021 59.248 58.200 0.044 0.000 0.957 90 S CB 0.011 63.224 63.200 0.022 0.000 0.773 90 S HN 0.117 nan 8.310 nan 0.000 0.507 91 S N 0.910 116.646 115.700 0.061 0.000 2.575 91 S HA 0.421 4.887 4.470 -0.006 0.000 0.215 91 S C 0.423 175.068 174.600 0.074 0.000 0.966 91 S CA -0.308 57.955 58.200 0.105 0.000 0.911 91 S CB -0.287 63.033 63.200 0.199 0.000 0.780 91 S HN 0.438 nan 8.310 nan 0.000 0.514 92 L N 1.751 122.962 121.223 -0.020 0.000 2.399 92 L HA 0.483 4.820 4.340 -0.006 0.000 0.265 92 L C 0.758 177.627 176.870 -0.001 0.000 1.089 92 L CA -0.540 54.237 54.840 -0.104 0.000 0.802 92 L CB 1.067 43.034 42.059 -0.153 0.000 1.180 92 L HN 0.114 nan 8.230 nan 0.000 0.454 93 T N -4.385 110.173 114.554 0.007 0.000 2.888 93 T HA 0.231 4.578 4.350 -0.006 0.000 0.288 93 T C 0.935 175.699 174.700 0.108 0.000 1.063 93 T CA -0.017 62.108 62.100 0.042 0.000 1.010 93 T CB 1.500 70.389 68.868 0.035 0.000 1.214 93 T HN 0.723 nan 8.240 nan 0.000 0.533 94 T N -1.999 112.590 114.554 0.058 0.000 2.881 94 T HA 0.038 4.384 4.350 -0.006 0.000 0.270 94 T C 2.275 177.061 174.700 0.142 0.000 1.068 94 T CA 1.396 63.541 62.100 0.076 0.000 1.131 94 T CB -1.251 67.602 68.868 -0.025 0.000 0.871 94 T HN 0.908 nan 8.240 nan 0.000 0.479 95 G N 1.758 110.609 108.800 0.084 0.000 2.450 95 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.220 95 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.220 95 G C 1.496 176.422 174.900 0.043 0.000 1.130 95 G CA 0.931 46.068 45.100 0.062 0.000 0.760 95 G HN 0.637 nan 8.290 nan 0.000 0.557 96 N N 0.088 118.796 118.700 0.014 0.000 2.120 96 N HA -0.059 4.677 4.740 -0.006 0.000 0.188 96 N C 1.815 177.232 175.510 -0.156 0.000 1.024 96 N CA 1.230 54.211 53.050 -0.114 0.000 0.852 96 N CB -0.326 37.949 38.487 -0.354 0.000 1.003 96 N HN 0.386 nan 8.380 nan 0.000 0.424 97 F N 1.304 121.206 119.950 -0.080 0.000 2.186 97 F HA -0.033 4.491 4.527 -0.004 0.000 0.299 97 F C 2.251 178.131 175.800 0.134 0.000 1.090 97 F CA 0.867 58.864 58.000 -0.005 0.000 1.307 97 F CB -0.198 38.805 39.000 0.005 0.000 1.019 97 F HN 0.054 nan 8.300 nan 0.000 0.489 98 E N 0.438 120.794 120.200 0.260 0.000 2.058 98 E HA -0.235 4.111 4.350 -0.006 0.000 0.194 98 E C 2.081 178.784 176.600 0.172 0.000 0.997 98 E CA 1.362 57.887 56.400 0.208 0.000 0.801 98 E CB -0.180 29.593 29.700 0.122 0.000 0.746 98 E HN 0.400 nan 8.360 nan 0.000 0.450 99 K N 0.449 120.871 120.400 0.035 0.000 2.057 99 K HA -0.167 4.150 4.320 -0.006 0.000 0.207 99 K C 2.224 178.905 176.600 0.135 0.000 1.049 99 K CA 0.851 57.062 56.287 -0.126 0.000 0.931 99 K CB -0.202 31.969 32.500 -0.549 0.000 0.714 99 K HN 0.029 nan 8.250 nan 0.000 0.440 100 L N 0.477 121.662 121.223 -0.063 0.000 2.012 100 L HA -0.148 4.188 4.340 -0.006 0.000 0.210 100 L C 1.825 178.589 176.870 -0.177 0.000 1.073 100 L CA 1.750 56.341 54.840 -0.414 0.000 0.748 100 L CB -0.455 41.142 42.059 -0.770 0.000 0.891 100 L HN 0.059 nan 8.230 nan 0.000 0.431 101 F N -1.663 118.341 119.950 0.090 0.000 2.259 101 F HA -0.113 4.410 4.527 -0.005 0.000 0.298 101 F C 2.313 178.230 175.800 0.196 0.000 1.088 101 F CA 1.163 59.258 58.000 0.158 0.000 1.358 101 F CB -0.551 38.542 39.000 0.156 0.000 1.040 101 F HN -0.118 nan 8.300 nan 0.000 0.505 102 V N 0.047 120.176 119.914 0.357 0.000 2.287 102 V HA -0.352 3.765 4.120 -0.006 0.000 0.248 102 V C 2.565 178.850 176.094 0.319 0.000 1.053 102 V CA 1.987 64.486 62.300 0.331 0.000 1.027 102 V CB -1.253 30.790 31.823 0.366 0.000 0.646 102 V HN 0.366 nan 8.190 nan 0.000 0.447 103 A N -0.581 122.464 122.820 0.375 0.000 1.930 103 A HA -0.168 4.148 4.320 -0.006 0.000 0.217 103 A C 2.229 179.945 177.584 0.220 0.000 1.175 103 A CA 1.989 54.218 52.037 0.319 0.000 0.627 103 A CB -0.515 18.753 19.000 0.447 0.000 0.815 103 A HN 0.519 nan 8.150 nan 0.000 0.443 104 L N 0.503 121.818 121.223 0.153 0.000 2.056 104 L HA -0.136 4.200 4.340 -0.006 0.000 0.207 104 L C 2.535 179.493 176.870 0.147 0.000 1.078 104 L CA 2.020 56.907 54.840 0.079 0.000 0.749 104 L CB -0.271 41.773 42.059 -0.026 0.000 0.901 104 L HN 0.355 nan 8.230 nan 0.000 0.433 105 V N -2.789 117.263 119.914 0.230 0.000 2.358 105 V HA -0.241 3.875 4.120 -0.006 0.000 0.246 105 V C 2.312 178.514 176.094 0.181 0.000 1.047 105 V CA 1.910 64.347 62.300 0.229 0.000 1.035 105 V CB -1.050 30.944 31.823 0.284 0.000 0.658 105 V HN 0.634 nan 8.190 nan 0.000 0.452 106 E N -0.195 120.115 120.200 0.183 0.000 2.085 106 E HA -0.301 4.045 4.350 -0.006 0.000 0.194 106 E C 2.115 178.794 176.600 0.132 0.000 0.994 106 E CA 1.901 58.388 56.400 0.144 0.000 0.801 106 E CB -0.445 29.339 29.700 0.139 0.000 0.743 106 E HN 0.805 nan 8.360 nan 0.000 0.453 107 Y N 0.644 120.964 120.300 0.033 0.000 2.128 107 Y HA -0.228 4.318 4.550 -0.006 0.000 0.284 107 Y C 2.192 178.092 175.900 0.001 0.000 1.154 107 Y CA 2.096 60.199 58.100 0.005 0.000 1.149 107 Y CB -0.135 38.306 38.460 -0.032 0.000 0.976 107 Y HN 0.041 nan 8.280 nan 0.000 0.505 108 M N -0.278 119.362 119.600 0.067 0.000 2.117 108 M HA -0.219 4.257 4.480 -0.006 0.000 0.262 108 M C 2.233 178.585 176.300 0.087 0.000 1.065 108 M CA 1.698 56.990 55.300 -0.012 0.000 1.114 108 M CB -0.284 32.252 32.600 -0.107 0.000 1.361 108 M HN 0.214 nan 8.290 nan 0.000 0.408 109 R N 0.035 120.583 120.500 0.080 0.000 2.096 109 R HA -0.068 4.269 4.340 -0.006 0.000 0.235 109 R C 2.126 178.443 176.300 0.029 0.000 1.127 109 R CA 1.530 57.679 56.100 0.081 0.000 0.968 109 R CB -0.488 29.864 30.300 0.086 0.000 0.861 109 R HN 0.354 nan 8.270 nan 0.000 0.440 110 A N 0.727 123.529 122.820 -0.029 0.000 2.167 110 A HA 0.009 4.325 4.320 -0.006 0.000 0.214 110 A C 1.206 178.724 177.584 -0.109 0.000 1.151 110 A CA 0.101 52.099 52.037 -0.066 0.000 0.735 110 A CB 0.021 18.974 19.000 -0.078 0.000 0.802 110 A HN 0.199 nan 8.150 nan 0.000 0.467 111 S N -1.117 114.499 115.700 -0.141 0.000 2.593 111 S HA 0.387 4.854 4.470 -0.006 0.000 0.269 111 S C 1.485 176.075 174.600 -0.018 0.000 1.334 111 S CA 0.060 58.188 58.200 -0.119 0.000 1.015 111 S CB 1.139 64.331 63.200 -0.012 0.000 0.912 111 S HN 0.444 nan 8.310 nan 0.000 0.541 112 G N 1.782 110.573 108.800 -0.015 0.000 2.464 112 G HA2 0.005 3.961 3.960 -0.006 0.000 0.217 112 G HA3 0.005 3.961 3.960 -0.006 0.000 0.217 112 G C 0.572 175.453 174.900 -0.032 0.000 1.138 112 G CA 0.180 45.271 45.100 -0.014 0.000 0.793 112 G HN 0.616 nan 8.290 nan 0.000 0.539 113 Q N 1.037 120.812 119.800 -0.042 0.000 2.392 113 Q HA 0.182 4.518 4.340 -0.006 0.000 0.262 113 Q C 0.271 176.080 176.000 -0.319 0.000 1.003 113 Q CA 0.048 55.709 55.803 -0.236 0.000 0.888 113 Q CB 1.214 29.697 28.738 -0.424 0.000 1.260 113 Q HN 0.284 nan 8.270 nan 0.000 0.435 114 S N 2.798 118.292 115.700 -0.343 0.000 3.729 114 S HA 0.382 4.849 4.470 -0.006 0.000 0.235 114 S C -0.216 174.280 174.600 -0.173 0.000 1.367 114 S CA -0.567 57.528 58.200 -0.175 0.000 0.907 114 S CB -0.580 62.563 63.200 -0.095 0.000 1.471 114 S HN 0.306 nan 8.310 nan 0.000 0.476 115 F N 1.574 121.562 119.950 0.064 0.000 2.379 115 F HA 0.309 4.832 4.527 -0.007 0.000 0.332 115 F C 0.983 176.894 175.800 0.186 0.000 1.096 115 F CA -0.937 57.130 58.000 0.111 0.000 1.105 115 F CB 0.857 39.888 39.000 0.052 0.000 1.189 115 F HN 0.330 nan 8.300 nan 0.000 0.515 116 D N 1.323 122.036 120.400 0.521 0.000 2.558 116 D HA 0.104 4.740 4.640 -0.006 0.000 0.221 116 D C 0.762 177.379 176.300 0.528 0.000 1.143 116 D CA 0.155 54.403 54.000 0.414 0.000 1.010 116 D CB 0.340 41.343 40.800 0.337 0.000 1.068 116 D HN 0.391 nan 8.370 nan 0.000 0.511 117 S N 1.958 117.913 115.700 0.426 0.000 2.383 117 S HA -0.224 4.243 4.470 -0.006 0.000 0.229 117 S C 1.763 176.578 174.600 0.359 0.000 1.030 117 S CA 1.005 59.450 58.200 0.407 0.000 1.002 117 S CB -0.035 63.326 63.200 0.269 0.000 0.829 117 S HN 0.583 nan 8.310 nan 0.000 0.467 118 Q N 0.842 120.792 119.800 0.249 0.000 2.170 118 Q HA -0.027 4.310 4.340 -0.006 0.000 0.203 118 Q C 2.343 178.421 176.000 0.130 0.000 0.976 118 Q CA 1.391 57.293 55.803 0.166 0.000 0.858 118 Q CB -0.202 28.602 28.738 0.110 0.000 0.907 118 Q HN 0.408 nan 8.270 nan 0.000 0.433 119 S N -0.200 115.578 115.700 0.130 0.000 2.387 119 S HA -0.122 4.344 4.470 -0.006 0.000 0.226 119 S C 1.228 175.782 174.600 -0.077 0.000 1.026 119 S CA 0.788 58.951 58.200 -0.061 0.000 0.972 119 S CB -0.227 62.902 63.200 -0.119 0.000 0.814 119 S HN 0.456 nan 8.310 nan 0.000 0.477 120 W N 2.017 123.496 121.300 0.299 0.000 2.363 120 W HA -0.059 4.599 4.660 -0.004 0.000 0.296 120 W C 2.249 178.942 176.519 0.289 0.000 1.212 120 W CA 0.621 58.214 57.345 0.413 0.000 1.260 120 W CB -0.427 29.266 29.460 0.387 0.000 1.131 120 W HN 0.241 nan 8.180 nan 0.000 0.530 121 D N -0.062 120.554 120.400 0.360 0.000 2.097 121 D HA -0.162 4.474 4.640 -0.006 0.000 0.195 121 D C 2.242 178.570 176.300 0.047 0.000 0.989 121 D CA 1.113 55.238 54.000 0.208 0.000 0.827 121 D CB -0.049 40.856 40.800 0.175 0.000 0.966 121 D HN -0.180 nan 8.370 nan 0.000 0.456 122 R N -0.048 120.453 120.500 0.002 0.000 2.081 122 R HA -0.089 4.247 4.340 -0.006 0.000 0.235 122 R C 2.350 178.554 176.300 -0.159 0.000 1.131 122 R CA 0.784 56.828 56.100 -0.094 0.000 0.960 122 R CB -1.496 28.729 30.300 -0.125 0.000 0.856 122 R HN 0.329 nan 8.270 nan 0.000 0.436 123 F N -0.004 119.743 119.950 -0.337 0.000 2.126 123 F HA -0.112 4.410 4.527 -0.008 0.000 0.299 123 F C 1.985 177.520 175.800 -0.441 0.000 1.096 123 F CA 1.904 59.675 58.000 -0.382 0.000 1.255 123 F CB -0.560 38.215 39.000 -0.375 0.000 0.997 123 F HN 0.143 nan 8.300 nan 0.000 0.479 124 G N 0.356 108.713 108.800 -0.739 0.000 2.418 124 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.217 124 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.217 124 G C 1.655 176.119 174.900 -0.726 0.000 1.158 124 G CA 0.928 45.168 45.100 -1.433 0.000 0.771 124 G HN 0.352 nan 8.290 nan 0.000 0.545 125 K N 0.342 120.507 120.400 -0.391 0.000 2.057 125 K HA -0.044 4.272 4.320 -0.006 0.000 0.206 125 K C 2.324 178.760 176.600 -0.272 0.000 1.050 125 K CA 1.107 57.247 56.287 -0.244 0.000 0.935 125 K CB -0.126 32.293 32.500 -0.136 0.000 0.715 125 K HN 0.134 nan 8.250 nan 0.000 0.439 126 N N 1.200 119.711 118.700 -0.315 0.000 2.188 126 N HA -0.134 4.602 4.740 -0.006 0.000 0.184 126 N C 1.728 177.028 175.510 -0.351 0.000 1.018 126 N CA 0.749 53.630 53.050 -0.282 0.000 0.858 126 N CB -0.219 38.128 38.487 -0.234 0.000 0.989 126 N HN 0.052 nan 8.380 nan 0.000 0.426 127 L N 0.837 121.728 121.223 -0.554 0.000 2.056 127 L HA -0.028 4.308 4.340 -0.006 0.000 0.207 127 L C 1.993 178.625 176.870 -0.397 0.000 1.078 127 L CA 1.172 55.690 54.840 -0.537 0.000 0.749 127 L CB -0.556 41.045 42.059 -0.763 0.000 0.901 127 L HN -0.121 nan 8.230 nan 0.000 0.433 128 V N -0.960 118.739 119.914 -0.357 0.000 2.343 128 V HA -0.274 3.843 4.120 -0.006 0.000 0.247 128 V C 2.591 178.557 176.094 -0.213 0.000 1.051 128 V CA 1.878 64.026 62.300 -0.254 0.000 1.036 128 V CB -0.644 31.087 31.823 -0.154 0.000 0.654 128 V HN 0.499 nan 8.190 nan 0.000 0.451 129 S N 0.080 115.664 115.700 -0.195 0.000 2.368 129 S HA -0.183 4.283 4.470 -0.006 0.000 0.225 129 S C 2.178 176.685 174.600 -0.155 0.000 1.030 129 S CA 1.459 59.569 58.200 -0.151 0.000 0.999 129 S CB -0.447 62.673 63.200 -0.134 0.000 0.844 129 S HN 0.666 nan 8.310 nan 0.000 0.459 130 A N 1.197 123.905 122.820 -0.186 0.000 1.930 130 A HA 0.064 4.381 4.320 -0.006 0.000 0.217 130 A C 2.084 179.559 177.584 -0.181 0.000 1.175 130 A CA 0.929 52.866 52.037 -0.167 0.000 0.627 130 A CB -0.611 18.287 19.000 -0.169 0.000 0.815 130 A HN 0.447 nan 8.150 nan 0.000 0.443 131 L N -0.550 120.526 121.223 -0.245 0.000 2.046 131 L HA -0.170 4.166 4.340 -0.006 0.000 0.208 131 L C 2.873 179.628 176.870 -0.192 0.000 1.077 131 L CA 1.474 56.149 54.840 -0.275 0.000 0.747 131 L CB -0.513 41.277 42.059 -0.447 0.000 0.896 131 L HN 0.319 nan 8.230 nan 0.000 0.432 132 S N -0.764 114.838 115.700 -0.163 0.000 2.359 132 S HA -0.230 4.236 4.470 -0.006 0.000 0.224 132 S C 2.214 176.758 174.600 -0.093 0.000 1.035 132 S CA 1.736 59.868 58.200 -0.112 0.000 1.018 132 S CB -0.275 62.868 63.200 -0.095 0.000 0.876 132 S HN 0.422 nan 8.310 nan 0.000 0.448 133 S N 1.268 116.910 115.700 -0.097 0.000 2.383 133 S HA -0.046 4.420 4.470 -0.006 0.000 0.229 133 S C 1.775 176.330 174.600 -0.074 0.000 1.030 133 S CA 1.136 59.289 58.200 -0.078 0.000 1.002 133 S CB -0.341 62.812 63.200 -0.078 0.000 0.829 133 S HN 0.529 nan 8.310 nan 0.000 0.467 134 A N -0.544 122.222 122.820 -0.090 0.000 2.238 134 A HA 0.487 4.804 4.320 -0.006 0.000 0.208 134 A C 1.610 179.151 177.584 -0.073 0.000 1.177 134 A CA 0.955 52.943 52.037 -0.081 0.000 0.804 134 A CB -0.841 18.103 19.000 -0.094 0.000 0.823 134 A HN 1.323 nan 8.150 nan 0.000 0.482 135 G N -1.791 106.965 108.800 -0.074 0.000 2.184 135 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.206 135 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.206 135 G C 0.247 175.111 174.900 -0.059 0.000 0.995 135 G CA 0.071 45.136 45.100 -0.058 0.000 0.651 135 G HN 0.540 nan 8.290 nan 0.000 0.511 136 M N 1.907 121.458 119.600 -0.083 0.000 2.248 136 M HA 0.357 4.834 4.480 -0.006 0.000 0.345 136 M C 0.850 177.116 176.300 -0.058 0.000 1.243 136 M CA 0.065 55.317 55.300 -0.080 0.000 1.090 136 M CB 0.374 32.892 32.600 -0.137 0.000 1.683 136 M HN 0.060 nan 8.290 nan 0.000 0.450 137 K N 0.000 120.381 120.400 -0.032 0.000 2.780 137 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 137 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 137 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543