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 3kit_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.667 177.584 0.139 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 H N 0.442 119.512 119.070 0.000 0.000 2.466 3 H HA 0.487 5.043 4.556 -0.000 0.000 0.338 3 H C -0.526 174.802 175.328 0.000 0.000 1.091 3 H CA -0.469 55.579 56.048 0.000 0.000 1.207 3 H CB 1.641 31.404 29.762 0.000 0.000 1.466 3 H HN 0.264 nan 8.280 nan 0.000 0.493 4 K N 3.951 124.391 120.400 0.066 0.000 2.358 4 K HA 0.209 4.529 4.320 0.000 0.000 0.260 4 K C -0.595 175.994 176.600 -0.018 0.000 0.956 4 K CA -0.891 55.410 56.287 0.022 0.000 0.834 4 K CB 0.835 33.343 32.500 0.014 0.000 1.102 4 K HN 0.450 nan 8.250 nan 0.000 0.431 5 K N 1.536 121.931 120.400 -0.007 0.000 2.258 5 K HA 0.099 4.419 4.320 0.000 0.000 0.264 5 K C 0.372 176.960 176.600 -0.020 0.000 1.007 5 K CA -0.270 56.006 56.287 -0.019 0.000 0.941 5 K CB 0.912 33.409 32.500 -0.005 0.000 0.966 5 K HN 0.851 nan 8.250 nan 0.000 0.480 6 G N 3.039 111.825 108.800 -0.025 0.000 2.389 6 G HA2 0.199 4.159 3.960 0.000 0.000 0.287 6 G HA3 0.199 4.159 3.960 0.000 0.000 0.287 6 G C 0.356 175.248 174.900 -0.012 0.000 1.126 6 G CA -0.330 44.758 45.100 -0.020 0.000 1.073 6 G HN 0.357 nan 8.290 nan 0.000 0.429 7 L N 1.939 123.156 121.223 -0.009 0.000 2.479 7 L HA 0.583 4.923 4.340 0.000 0.000 0.248 7 L C 1.373 178.240 176.870 -0.005 0.000 1.205 7 L CA -0.593 54.244 54.840 -0.005 0.000 0.817 7 L CB 0.546 42.603 42.059 -0.003 0.000 1.162 7 L HN 0.542 nan 8.230 nan 0.000 0.486 8 G N -0.665 108.133 108.800 -0.003 0.000 2.828 8 G HA2 0.515 4.475 3.960 0.000 0.000 0.244 8 G HA3 0.515 4.475 3.960 0.000 0.000 0.244 8 G C -0.956 173.943 174.900 -0.002 0.000 1.365 8 G CA -0.236 44.862 45.100 -0.003 0.000 1.041 8 G HN 0.560 nan 8.290 nan 0.000 0.560 9 S N -2.633 113.066 115.700 -0.002 0.000 2.740 9 S HA 0.841 5.311 4.470 0.000 0.000 0.300 9 S C -0.202 174.397 174.600 -0.001 0.000 1.147 9 S CA -0.296 57.903 58.200 -0.002 0.000 0.871 9 S CB 1.635 64.834 63.200 -0.002 0.000 1.173 9 S HN 0.789 nan 8.310 nan 0.000 0.510 10 T N 0.898 115.452 114.554 -0.001 0.000 2.676 10 T HA 0.630 4.980 4.350 0.000 0.000 0.269 10 T C -0.315 174.385 174.700 -0.000 0.000 0.952 10 T CA -0.921 61.178 62.100 -0.000 0.000 1.040 10 T CB 1.069 69.937 68.868 0.000 0.000 1.352 10 T HN 0.627 nan 8.240 nan 0.000 0.554 11 R N -0.418 120.082 120.500 0.000 0.000 2.508 11 R HA 0.279 4.619 4.340 0.000 0.000 0.420 11 R C 0.022 176.322 176.300 0.000 0.000 0.866 11 R CA -0.071 56.029 56.100 0.000 0.000 1.103 11 R CB -0.076 30.224 30.300 0.000 0.000 1.657 11 R HN 0.516 nan 8.270 nan 0.000 0.562 12 N N -0.103 118.598 118.700 0.001 0.000 2.177 12 N HA 0.030 4.770 4.740 0.000 0.000 0.218 12 N C 1.310 176.820 175.510 0.001 0.000 1.182 12 N CA -0.039 53.011 53.050 0.001 0.000 0.882 12 N CB 1.115 39.602 38.487 0.001 0.000 1.052 12 N HN 0.159 nan 8.380 nan 0.000 0.519 13 G N 1.122 109.923 108.800 0.001 0.000 2.615 13 G HA2 -0.173 3.787 3.960 0.000 0.000 0.213 13 G HA3 -0.173 3.787 3.960 0.000 0.000 0.213 13 G C 0.637 175.537 174.900 0.001 0.000 1.135 13 G CA 0.357 45.458 45.100 0.001 0.000 0.772 13 G HN 0.248 nan 8.290 nan 0.000 0.542 14 R N -0.721 119.780 120.500 0.001 0.000 2.607 14 R HA 0.677 5.017 4.340 0.000 0.000 0.261 14 R C -0.918 175.383 176.300 0.002 0.000 1.051 14 R CA -0.667 55.434 56.100 0.002 0.000 1.110 14 R CB 0.954 31.255 30.300 0.002 0.000 1.158 14 R HN 0.091 nan 8.270 nan 0.000 0.543 15 D N -1.336 119.065 120.400 0.002 0.000 2.913 15 D HA 0.135 4.775 4.640 0.000 0.000 0.293 15 D C -1.708 174.594 176.300 0.003 0.000 1.238 15 D CA -0.297 53.704 54.000 0.003 0.000 0.738 15 D CB 1.735 42.537 40.800 0.003 0.000 1.254 15 D HN 0.319 nan 8.370 nan 0.000 0.429 16 S N 0.169 115.871 115.700 0.003 0.000 2.542 16 S HA 0.414 4.884 4.470 0.000 0.000 0.293 16 S C -0.973 173.630 174.600 0.004 0.000 1.089 16 S CA -0.429 57.773 58.200 0.004 0.000 0.961 16 S CB 1.481 64.684 63.200 0.004 0.000 1.062 16 S HN 0.368 nan 8.310 nan 0.000 0.483 17 Q N 2.598 122.400 119.800 0.004 0.000 2.557 17 Q HA 0.183 4.523 4.340 0.000 0.000 0.316 17 Q C 0.074 176.077 176.000 0.005 0.000 1.130 17 Q CA 0.383 56.188 55.803 0.004 0.000 1.065 17 Q CB -0.290 28.451 28.738 0.004 0.000 1.014 17 Q HN 0.712 nan 8.270 nan 0.000 0.397 18 A N 4.924 127.747 122.820 0.005 0.000 2.563 18 A HA -0.101 4.219 4.320 0.000 0.000 0.256 18 A C 0.749 178.337 177.584 0.006 0.000 1.056 18 A CA 0.520 52.560 52.037 0.006 0.000 0.775 18 A CB -0.027 18.977 19.000 0.006 0.000 0.973 18 A HN 0.833 nan 8.150 nan 0.000 0.516 19 K N 1.939 122.343 120.400 0.007 0.000 2.504 19 K HA 0.062 4.382 4.320 0.000 0.000 0.199 19 K C -0.039 176.566 176.600 0.008 0.000 1.028 19 K CA -0.142 56.150 56.287 0.008 0.000 1.164 19 K CB -0.320 32.186 32.500 0.010 0.000 0.877 19 K HN 0.773 nan 8.250 nan 0.000 0.508 20 R N 0.869 121.373 120.500 0.008 0.000 2.503 20 R HA -0.209 4.131 4.340 0.000 0.000 0.252 20 R C -0.540 175.764 176.300 0.006 0.000 0.890 20 R CA 0.303 56.408 56.100 0.008 0.000 0.732 20 R CB -1.551 28.753 30.300 0.007 0.000 1.838 20 R HN 0.221 nan 8.270 nan 0.000 0.533 21 L N 0.455 121.682 121.223 0.006 0.000 2.492 21 L HA 0.829 5.169 4.340 0.000 0.000 0.263 21 L C 1.341 178.207 176.870 -0.007 0.000 1.062 21 L CA -0.138 54.703 54.840 0.002 0.000 0.817 21 L CB 1.275 43.339 42.059 0.008 0.000 1.441 21 L HN 0.700 nan 8.230 nan 0.000 0.493 22 G N -0.972 107.812 108.800 -0.026 0.000 2.343 22 G HA2 -0.009 3.951 3.960 0.000 0.000 0.562 22 G HA3 -0.009 3.951 3.960 0.000 0.000 0.562 22 G C -1.595 173.224 174.900 -0.135 0.000 1.269 22 G CA -0.965 44.100 45.100 -0.058 0.000 1.011 22 G HN 0.356 nan 8.290 nan 0.000 0.498 23 V N 1.859 121.645 119.914 -0.213 0.000 2.432 23 V HA 0.360 4.480 4.120 0.000 0.000 0.271 23 V C 0.952 176.876 176.094 -0.282 0.000 1.046 23 V CA -0.030 62.062 62.300 -0.345 0.000 0.945 23 V CB 1.514 33.018 31.823 -0.532 0.000 0.992 23 V HN 0.687 nan 8.190 nan 0.000 0.471 24 K N 3.951 124.231 120.400 -0.201 0.000 2.379 24 K HA 0.277 4.597 4.320 0.000 0.000 0.194 24 K C 0.492 177.056 176.600 -0.060 0.000 1.031 24 K CA 0.202 56.437 56.287 -0.087 0.000 1.037 24 K CB 0.297 32.776 32.500 -0.034 0.000 0.824 24 K HN 0.391 nan 8.250 nan 0.000 0.516 25 R N -0.289 120.099 120.500 -0.186 0.000 2.740 25 R HA 0.394 4.734 4.340 0.000 0.000 0.273 25 R C -0.672 175.500 176.300 -0.214 0.000 0.998 25 R CA -0.764 55.312 56.100 -0.040 0.000 0.900 25 R CB 0.809 31.133 30.300 0.040 0.000 1.223 25 R HN -0.133 nan 8.270 nan 0.000 0.466 26 Y N 0.085 120.420 120.300 0.059 0.000 2.876 26 Y HA 0.432 4.982 4.550 0.000 0.000 0.318 26 Y C 0.338 176.300 175.900 0.103 0.000 1.275 26 Y CA -1.187 56.919 58.100 0.009 0.000 1.144 26 Y CB 0.581 38.966 38.460 -0.124 0.000 1.376 26 Y HN 0.355 nan 8.280 nan 0.000 0.589 27 E N -0.465 119.869 120.200 0.222 0.000 2.349 27 E HA 0.456 4.806 4.350 0.000 0.000 0.265 27 E C 0.626 177.308 176.600 0.136 0.000 1.064 27 E CA 0.529 57.052 56.400 0.206 0.000 0.886 27 E CB 0.605 30.419 29.700 0.189 0.000 1.036 27 E HN 0.782 nan 8.360 nan 0.000 0.413 28 G N 1.416 110.286 108.800 0.115 0.000 2.159 28 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 28 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 28 G C -0.153 174.792 174.900 0.075 0.000 0.977 28 G CA -0.060 45.087 45.100 0.078 0.000 0.652 28 G HN 0.407 nan 8.290 nan 0.000 0.531 29 Q N 0.383 120.244 119.800 0.101 0.000 2.347 29 Q HA 0.507 4.847 4.340 0.000 0.000 0.262 29 Q C 0.617 176.666 176.000 0.081 0.000 0.980 29 Q CA -0.565 55.294 55.803 0.094 0.000 0.867 29 Q CB 2.341 31.159 28.738 0.133 0.000 1.242 29 Q HN 0.698 nan 8.270 nan 0.000 0.453 30 V N 1.668 121.619 119.914 0.062 0.000 2.529 30 V HA 0.373 4.493 4.120 0.000 0.000 0.292 30 V C 0.264 176.391 176.094 0.054 0.000 1.028 30 V CA -0.379 61.953 62.300 0.053 0.000 1.074 30 V CB 0.132 31.979 31.823 0.041 0.000 0.958 30 V HN 0.481 nan 8.190 nan 0.000 0.481 31 V N 2.848 122.794 119.914 0.053 0.000 3.126 31 V HA 0.812 4.932 4.120 0.000 0.000 0.314 31 V C -0.263 175.859 176.094 0.046 0.000 1.138 31 V CA -1.294 61.037 62.300 0.052 0.000 1.034 31 V CB 2.221 34.078 31.823 0.057 0.000 1.075 31 V HN 0.999 nan 8.190 nan 0.000 0.442 32 R N 1.018 121.548 120.500 0.048 0.000 2.854 32 R HA 0.808 5.148 4.340 0.000 0.000 0.271 32 R C -0.298 176.037 176.300 0.060 0.000 0.996 32 R CA -0.384 55.743 56.100 0.046 0.000 0.961 32 R CB 2.021 32.345 30.300 0.040 0.000 1.182 32 R HN 1.146 nan 8.270 nan 0.000 0.479 33 A N 0.924 123.779 122.820 0.059 0.000 2.545 33 A HA 0.395 4.715 4.320 0.000 0.000 0.253 33 A C 1.125 178.774 177.584 0.107 0.000 1.074 33 A CA 1.235 53.322 52.037 0.083 0.000 0.760 33 A CB -0.661 18.381 19.000 0.070 0.000 1.005 33 A HN 0.954 nan 8.150 nan 0.000 0.506 34 G N 2.619 111.523 108.800 0.175 0.000 2.796 34 G HA2 -0.207 3.753 3.960 0.000 0.000 0.198 34 G HA3 -0.207 3.753 3.960 0.000 0.000 0.198 34 G C 0.182 175.164 174.900 0.137 0.000 1.062 34 G CA -0.116 45.074 45.100 0.151 0.000 0.752 34 G HN 0.831 nan 8.290 nan 0.000 0.487 35 N N 1.955 120.720 118.700 0.108 0.000 2.223 35 N HA 0.287 5.027 4.740 0.000 0.000 0.271 35 N C 0.649 176.232 175.510 0.121 0.000 1.315 35 N CA 0.957 54.059 53.050 0.086 0.000 0.835 35 N CB 0.368 38.897 38.487 0.071 0.000 1.066 35 N HN 0.927 nan 8.380 nan 0.000 0.486 36 I N 0.272 120.894 120.570 0.086 0.000 2.496 36 I HA 0.101 4.271 4.170 0.000 0.000 0.285 36 I C 0.319 176.470 176.117 0.058 0.000 1.080 36 I CA -0.322 61.042 61.300 0.106 0.000 1.404 36 I CB 0.600 38.628 38.000 0.047 0.000 1.403 36 I HN 0.455 nan 8.210 nan 0.000 0.539 37 L N 6.355 127.605 121.223 0.045 0.000 2.298 37 L HA 0.314 4.654 4.340 0.000 0.000 0.209 37 L C 0.176 176.986 176.870 -0.100 0.000 1.084 37 L CA 0.386 55.208 54.840 -0.031 0.000 0.816 37 L CB 0.029 42.054 42.059 -0.058 0.000 0.967 37 L HN 0.535 nan 8.230 nan 0.000 0.460 38 V N -0.235 119.630 119.914 -0.083 0.000 2.932 38 V HA 0.455 4.575 4.120 0.000 0.000 0.307 38 V C -0.903 175.162 176.094 -0.049 0.000 1.147 38 V CA -0.836 61.384 62.300 -0.134 0.000 0.951 38 V CB 2.582 34.247 31.823 -0.262 0.000 1.031 38 V HN 0.024 nan 8.190 nan 0.000 0.426 39 R N 3.670 124.138 120.500 -0.052 0.000 2.393 39 R HA 0.680 5.020 4.340 0.000 0.000 0.315 39 R C -0.736 175.563 176.300 -0.001 0.000 0.952 39 R CA -0.403 55.694 56.100 -0.004 0.000 0.842 39 R CB 1.979 32.276 30.300 -0.006 0.000 1.163 39 R HN 0.996 nan 8.270 nan 0.000 0.450 40 Q N 0.639 120.462 119.800 0.038 0.000 2.534 40 Q HA 0.522 4.862 4.340 0.000 0.000 0.290 40 Q C -0.140 175.880 176.000 0.034 0.000 0.991 40 Q CA -1.059 54.765 55.803 0.035 0.000 0.783 40 Q CB 1.589 30.360 28.738 0.054 0.000 1.470 40 Q HN 0.043 nan 8.270 nan 0.000 0.406 41 R N 0.966 121.454 120.500 -0.020 0.000 2.060 41 R HA 0.232 4.572 4.340 0.000 0.000 0.218 41 R C 1.423 177.567 176.300 -0.261 0.000 1.200 41 R CA 1.847 57.913 56.100 -0.058 0.000 0.935 41 R CB -1.128 29.139 30.300 -0.055 0.000 0.814 41 R HN 0.822 nan 8.270 nan 0.000 0.460 42 G N -1.692 106.881 108.800 -0.379 0.000 2.961 42 G HA2 -0.101 3.859 3.960 0.000 0.000 0.150 42 G HA3 -0.101 3.859 3.960 0.000 0.000 0.150 42 G C -0.031 174.248 174.900 -1.035 0.000 1.864 42 G CA 0.854 45.483 45.100 -0.785 0.000 0.992 42 G HN 0.393 nan 8.290 nan 0.000 0.458 43 T N -0.039 114.172 114.554 -0.571 0.000 3.448 43 T HA 0.288 4.638 4.350 0.000 0.000 0.271 43 T C 1.749 176.373 174.700 -0.126 0.000 1.002 43 T CA -0.287 61.664 62.100 -0.249 0.000 0.995 43 T CB -0.367 68.443 68.868 -0.096 0.000 1.153 43 T HN 0.367 nan 8.240 nan 0.000 0.510 44 R N 0.249 120.702 120.500 -0.079 0.000 2.134 44 R HA -0.082 4.258 4.340 0.000 0.000 0.248 44 R C -0.143 176.100 176.300 -0.095 0.000 1.143 44 R CA 1.475 57.563 56.100 -0.021 0.000 0.957 44 R CB -0.076 30.322 30.300 0.162 0.000 0.867 44 R HN 0.350 nan 8.270 nan 0.000 0.441 45 F N 0.008 119.879 119.950 -0.131 0.000 2.522 45 F HA 0.387 4.914 4.527 0.000 0.000 0.324 45 F C 0.074 175.719 175.800 -0.258 0.000 1.077 45 F CA -0.863 57.022 58.000 -0.193 0.000 0.944 45 F CB 1.625 40.514 39.000 -0.184 0.000 1.175 45 F HN -0.333 nan 8.300 nan 0.000 0.468 46 K N 2.694 122.913 120.400 -0.302 0.000 2.156 46 K HA 0.451 4.771 4.320 0.000 0.000 0.254 46 K C -2.705 173.670 176.600 -0.375 0.000 0.950 46 K CA -1.973 54.025 56.287 -0.480 0.000 0.849 46 K CB 1.436 33.291 32.500 -1.075 0.000 1.100 46 K HN 0.183 nan 8.250 nan 0.000 0.434 47 P HA -0.065 nan 4.420 nan 0.000 0.260 47 P C -0.295 177.067 177.300 0.103 0.000 1.185 47 P CA 0.288 63.349 63.100 -0.064 0.000 0.763 47 P CB 0.665 32.341 31.700 -0.040 0.000 0.776 48 G N 3.439 112.312 108.800 0.121 0.000 2.773 48 G HA2 0.323 4.283 3.960 0.000 0.000 0.186 48 G HA3 0.323 4.283 3.960 0.000 0.000 0.186 48 G C -0.790 174.285 174.900 0.292 0.000 1.411 48 G CA -0.805 44.573 45.100 0.463 0.000 1.054 48 G HN 0.343 nan 8.290 nan 0.000 0.579 49 K N 1.248 121.820 120.400 0.286 0.000 2.379 49 K HA 0.204 4.524 4.320 0.000 0.000 0.284 49 K C -0.295 176.328 176.600 0.037 0.000 1.044 49 K CA -0.101 56.214 56.287 0.045 0.000 0.974 49 K CB 0.437 32.886 32.500 -0.085 0.000 0.962 49 K HN 0.423 nan 8.250 nan 0.000 0.474 50 N N -0.232 118.462 118.700 -0.011 0.000 2.782 50 N HA -0.155 4.585 4.740 0.000 0.000 0.251 50 N C -1.215 174.234 175.510 -0.101 0.000 1.101 50 N CA 0.766 53.790 53.050 -0.044 0.000 0.764 50 N CB -1.234 37.241 38.487 -0.020 0.000 1.122 50 N HN 0.285 nan 8.380 nan 0.000 0.561 51 V N 0.023 119.863 119.914 -0.123 0.000 2.443 51 V HA 0.719 4.839 4.120 0.000 0.000 0.293 51 V C 1.008 176.899 176.094 -0.338 0.000 1.021 51 V CA -0.424 61.733 62.300 -0.238 0.000 0.848 51 V CB 1.760 33.498 31.823 -0.141 0.000 0.998 51 V HN 0.272 nan 8.190 nan 0.000 0.424 52 G N 3.578 111.947 108.800 -0.719 0.000 2.511 52 G HA2 0.728 4.688 3.960 0.000 0.000 0.316 52 G HA3 0.728 4.688 3.960 0.000 0.000 0.316 52 G C -0.770 173.835 174.900 -0.491 0.000 1.210 52 G CA -0.662 44.031 45.100 -0.678 0.000 0.969 52 G HN 0.615 nan 8.290 nan 0.000 0.492 53 M N 1.234 120.822 119.600 -0.020 0.000 2.149 53 M HA 0.457 4.937 4.480 0.000 0.000 0.273 53 M C 0.142 176.570 176.300 0.214 0.000 0.972 53 M CA -0.522 54.877 55.300 0.165 0.000 0.984 53 M CB 1.295 33.925 32.600 0.049 0.000 1.699 53 M HN 0.727 nan 8.290 nan 0.000 0.462 54 G N 2.830 111.789 108.800 0.265 0.000 2.621 54 G HA2 0.304 4.264 3.960 0.000 0.000 0.271 54 G HA3 0.304 4.264 3.960 0.000 0.000 0.271 54 G C 0.454 175.310 174.900 -0.073 0.000 1.236 54 G CA -0.543 44.593 45.100 0.061 0.000 0.958 54 G HN 0.961 nan 8.290 nan 0.000 0.512 55 R N -0.183 120.257 120.500 -0.101 0.000 2.227 55 R HA -0.212 4.128 4.340 0.000 0.000 0.259 55 R C 1.213 177.389 176.300 -0.207 0.000 1.139 55 R CA 2.102 58.114 56.100 -0.147 0.000 0.969 55 R CB -0.185 30.060 30.300 -0.091 0.000 0.903 55 R HN 0.711 nan 8.270 nan 0.000 0.452 56 D N -1.220 119.118 120.400 -0.103 0.000 2.587 56 D HA 0.004 4.644 4.640 0.000 0.000 0.233 56 D C -0.301 176.099 176.300 0.167 0.000 1.213 56 D CA -0.438 53.568 54.000 0.011 0.000 0.827 56 D CB -0.457 40.380 40.800 0.061 0.000 1.006 56 D HN 0.210 nan 8.370 nan 0.000 0.490 57 F N -0.923 119.041 119.950 0.025 0.000 2.988 57 F HA -0.234 4.293 4.527 0.000 0.000 0.287 57 F C 0.206 176.028 175.800 0.037 0.000 0.781 57 F CA 0.675 58.692 58.000 0.027 0.000 1.221 57 F CB -2.579 36.430 39.000 0.016 0.000 1.392 57 F HN -0.044 nan 8.300 nan 0.000 0.425 58 T N 2.897 117.546 114.554 0.159 0.000 2.794 58 T HA 0.559 4.909 4.350 0.000 0.000 0.296 58 T C 0.468 175.298 174.700 0.217 0.000 0.949 58 T CA -0.355 61.830 62.100 0.142 0.000 1.101 58 T CB 0.854 69.770 68.868 0.079 0.000 0.905 58 T HN 0.111 nan 8.240 nan 0.000 0.516 59 L N 5.543 126.859 121.223 0.154 0.000 2.275 59 L HA 0.669 5.009 4.340 0.000 0.000 0.288 59 L C -0.329 176.653 176.870 0.187 0.000 1.046 59 L CA -0.855 54.053 54.840 0.113 0.000 0.805 59 L CB 0.352 42.395 42.059 -0.027 0.000 1.193 59 L HN 0.684 nan 8.230 nan 0.000 0.426 60 F N 0.936 120.866 119.950 -0.034 0.000 2.613 60 F HA 0.858 5.385 4.527 0.000 0.000 0.310 60 F C -0.112 175.678 175.800 -0.016 0.000 1.085 60 F CA -1.285 56.699 58.000 -0.027 0.000 0.945 60 F CB 1.167 40.156 39.000 -0.019 0.000 1.298 60 F HN 0.441 nan 8.300 nan 0.000 0.455 61 A N 2.324 125.180 122.820 0.061 0.000 2.498 61 A HA 0.450 4.770 4.320 0.000 0.000 0.239 61 A C 0.202 177.782 177.584 -0.007 0.000 1.068 61 A CA -0.332 51.695 52.037 -0.016 0.000 0.766 61 A CB 0.213 19.243 19.000 0.050 0.000 1.003 61 A HN 0.994 nan 8.150 nan 0.000 0.497 62 L N 1.881 123.055 121.223 -0.081 0.000 2.609 62 L HA 0.223 4.563 4.340 0.000 0.000 0.230 62 L C 0.043 176.923 176.870 0.017 0.000 1.087 62 L CA 0.281 55.099 54.840 -0.037 0.000 0.874 62 L CB 0.373 42.366 42.059 -0.110 0.000 1.114 62 L HN 0.709 nan 8.230 nan 0.000 0.488 63 V N -5.339 114.582 119.914 0.013 0.000 3.178 63 V HA 0.494 4.614 4.120 0.000 0.000 0.302 63 V C -1.317 174.794 176.094 0.027 0.000 1.262 63 V CA -1.220 61.093 62.300 0.021 0.000 1.030 63 V CB 1.884 33.713 31.823 0.011 0.000 1.074 63 V HN -0.129 nan 8.190 nan 0.000 0.438 64 D N 1.100 121.517 120.400 0.029 0.000 2.378 64 D HA 0.663 5.303 4.640 0.000 0.000 0.238 64 D C 0.624 176.942 176.300 0.029 0.000 1.180 64 D CA 1.953 55.972 54.000 0.031 0.000 0.895 64 D CB 1.066 41.883 40.800 0.028 0.000 1.192 64 D HN 1.449 nan 8.370 nan 0.000 0.438 65 G N -1.338 107.482 108.800 0.034 0.000 2.339 65 G HA2 0.251 4.211 3.960 0.000 0.000 0.275 65 G HA3 0.251 4.211 3.960 0.000 0.000 0.275 65 G C -1.536 173.392 174.900 0.047 0.000 1.323 65 G CA -0.733 44.389 45.100 0.037 0.000 0.927 65 G HN 0.454 nan 8.290 nan 0.000 0.486 66 V N -0.378 119.568 119.914 0.054 0.000 2.850 66 V HA 0.705 4.825 4.120 0.000 0.000 0.315 66 V C 0.440 176.585 176.094 0.086 0.000 1.064 66 V CA -0.699 61.642 62.300 0.069 0.000 0.979 66 V CB 1.722 33.586 31.823 0.068 0.000 1.039 66 V HN 0.744 nan 8.190 nan 0.000 0.452 67 V N 3.090 123.070 119.914 0.110 0.000 2.617 67 V HA 0.535 4.655 4.120 0.000 0.000 0.298 67 V C -0.153 176.056 176.094 0.192 0.000 1.048 67 V CA -0.345 62.037 62.300 0.136 0.000 0.964 67 V CB 1.570 33.492 31.823 0.165 0.000 1.004 67 V HN 1.068 nan 8.190 nan 0.000 0.466 68 E N 2.923 123.239 120.200 0.193 0.000 2.343 68 E HA 0.566 4.916 4.350 0.000 0.000 0.278 68 E C -2.008 174.711 176.600 0.199 0.000 0.910 68 E CA -0.742 55.812 56.400 0.257 0.000 0.757 68 E CB 1.915 31.748 29.700 0.223 0.000 1.218 68 E HN 0.297 nan 8.360 nan 0.000 0.435 69 F N 1.240 121.224 119.950 0.056 0.000 2.450 69 F HA 0.407 4.934 4.527 0.000 0.000 0.332 69 F C 0.093 175.934 175.800 0.068 0.000 1.093 69 F CA -0.477 57.555 58.000 0.054 0.000 1.003 69 F CB 2.201 41.267 39.000 0.111 0.000 1.151 69 F HN 0.511 nan 8.300 nan 0.000 0.474 70 Q N 2.627 122.513 119.800 0.143 0.000 2.274 70 Q HA 0.215 4.555 4.340 0.000 0.000 0.268 70 Q C -1.948 174.136 176.000 0.140 0.000 1.015 70 Q CA -0.732 55.165 55.803 0.156 0.000 0.775 70 Q CB 1.870 30.726 28.738 0.197 0.000 1.256 70 Q HN 0.568 nan 8.270 nan 0.000 0.442 71 D N 3.649 124.118 120.400 0.116 0.000 2.396 71 D HA 0.185 4.825 4.640 0.000 0.000 0.225 71 D C -0.597 175.743 176.300 0.067 0.000 1.121 71 D CA -0.181 53.866 54.000 0.078 0.000 0.853 71 D CB 0.637 41.471 40.800 0.057 0.000 1.043 71 D HN 0.501 nan 8.370 nan 0.000 0.500 72 R N 3.107 123.657 120.500 0.082 0.000 4.048 72 R HA 0.345 4.685 4.340 0.000 0.000 0.290 72 R C 1.378 177.703 176.300 0.042 0.000 1.519 72 R CA -0.365 55.765 56.100 0.049 0.000 1.446 72 R CB 0.457 30.771 30.300 0.023 0.000 1.455 72 R HN 0.629 nan 8.270 nan 0.000 0.706 73 G N 2.084 110.900 108.800 0.027 0.000 2.648 73 G HA2 -0.397 3.563 3.960 0.000 0.000 0.357 73 G HA3 -0.397 3.563 3.960 0.000 0.000 0.357 73 G C 0.687 175.596 174.900 0.015 0.000 1.342 73 G CA 0.022 45.131 45.100 0.015 0.000 0.978 73 G HN 0.459 nan 8.290 nan 0.000 0.532 74 R N 0.473 120.980 120.500 0.011 0.000 2.514 74 R HA 0.179 4.519 4.340 0.000 0.000 0.216 74 R C 1.786 178.101 176.300 0.025 0.000 1.295 74 R CA 0.369 56.475 56.100 0.010 0.000 1.246 74 R CB -0.833 29.471 30.300 0.006 0.000 1.057 74 R HN 0.496 nan 8.270 nan 0.000 0.490 75 L N -1.566 119.686 121.223 0.047 0.000 2.749 75 L HA 0.212 4.552 4.340 0.000 0.000 0.242 75 L C 0.750 177.721 176.870 0.169 0.000 1.103 75 L CA 0.362 55.259 54.840 0.095 0.000 0.906 75 L CB 0.475 42.584 42.059 0.083 0.000 1.228 75 L HN 0.431 nan 8.230 nan 0.000 0.517 76 G N 0.943 109.803 108.800 0.101 0.000 2.422 76 G HA2 -0.099 3.861 3.960 0.000 0.000 0.607 76 G HA3 -0.099 3.861 3.960 0.000 0.000 0.607 76 G C -1.022 173.904 174.900 0.044 0.000 1.270 76 G CA -0.935 44.182 45.100 0.027 0.000 0.992 76 G HN 0.104 nan 8.290 nan 0.000 0.499 77 R N -0.514 119.896 120.500 -0.150 0.000 2.480 77 R HA 0.607 4.947 4.340 0.000 0.000 0.306 77 R C -1.469 174.704 176.300 -0.212 0.000 0.958 77 R CA -0.630 55.377 56.100 -0.156 0.000 0.861 77 R CB 1.745 31.746 30.300 -0.499 0.000 1.171 77 R HN 0.451 nan 8.270 nan 0.000 0.445 78 Y N 0.651 120.845 120.300 -0.177 0.000 2.509 78 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 78 Y C -0.019 175.552 175.900 -0.550 0.000 1.038 78 Y CA -0.985 56.950 58.100 -0.275 0.000 1.089 78 Y CB 2.172 40.518 38.460 -0.190 0.000 1.241 78 Y HN 0.178 nan 8.280 nan 0.000 0.468 79 V N 3.982 123.600 119.914 -0.492 0.000 2.483 79 V HA 0.393 4.513 4.120 0.000 0.000 0.297 79 V C -0.638 175.169 176.094 -0.479 0.000 1.027 79 V CA -0.841 61.058 62.300 -0.668 0.000 0.855 79 V CB 1.037 32.425 31.823 -0.724 0.000 0.995 79 V HN 0.782 nan 8.190 nan 0.000 0.424 80 H N 3.038 122.065 119.070 -0.071 0.000 2.710 80 H HA 0.700 5.256 4.556 0.000 0.000 0.361 80 H C -1.029 174.286 175.328 -0.023 0.000 1.175 80 H CA -0.907 55.122 56.048 -0.033 0.000 1.206 80 H CB 2.448 32.208 29.762 -0.003 0.000 1.750 80 H HN 0.355 nan 8.280 nan 0.000 0.553 81 V N 1.931 121.913 119.914 0.113 0.000 2.293 81 V HA 0.206 4.326 4.120 0.000 0.000 0.275 81 V C 0.618 176.750 176.094 0.064 0.000 1.021 81 V CA -0.747 61.592 62.300 0.066 0.000 0.815 81 V CB 0.886 32.724 31.823 0.024 0.000 1.025 81 V HN 0.597 nan 8.190 nan 0.000 0.448 82 R N 6.397 126.941 120.500 0.073 0.000 2.272 82 R HA 0.310 4.650 4.340 0.000 0.000 0.334 82 R C -2.425 173.897 176.300 0.037 0.000 1.117 82 R CA -1.426 54.704 56.100 0.050 0.000 0.966 82 R CB 0.634 30.970 30.300 0.060 0.000 1.049 82 R HN 0.397 nan 8.270 nan 0.000 0.477 83 P HA -0.124 nan 4.420 nan 0.000 0.270 83 P C -0.992 176.321 177.300 0.022 0.000 1.216 83 P CA 0.045 63.157 63.100 0.021 0.000 0.788 83 P CB 0.449 32.156 31.700 0.012 0.000 0.883 84 L N 0.626 121.862 121.223 0.021 0.000 2.315 84 L HA 0.426 4.766 4.340 0.000 0.000 0.283 84 L C 0.927 177.806 176.870 0.015 0.000 1.089 84 L CA 0.053 54.905 54.840 0.020 0.000 0.833 84 L CB -0.506 41.565 42.059 0.020 0.000 1.170 84 L HN 0.327 nan 8.230 nan 0.000 0.442 85 A N 0.000 122.828 122.820 0.014 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.043 52.037 0.010 0.000 0.836 85 A CB 0.000 19.005 19.000 0.009 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486