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 3kir_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 0.000 177.668 177.584 0.140 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 0.435 119.505 119.070 0.000 0.000 2.466 3 H HA 0.488 5.044 4.556 0.000 0.000 0.338 3 H C -0.534 174.794 175.328 0.000 0.000 1.091 3 H CA -0.475 55.574 56.048 0.000 0.000 1.207 3 H CB 1.650 31.413 29.762 0.000 0.000 1.466 3 H HN 0.262 nan 8.280 nan 0.000 0.493 4 K N 3.949 124.388 120.400 0.066 0.000 2.358 4 K HA 0.210 4.530 4.320 0.000 0.000 0.260 4 K C -0.597 175.992 176.600 -0.018 0.000 0.956 4 K CA -0.890 55.410 56.287 0.022 0.000 0.834 4 K CB 0.840 33.348 32.500 0.014 0.000 1.102 4 K HN 0.449 nan 8.250 nan 0.000 0.431 5 K N 1.533 121.928 120.400 -0.007 0.000 2.258 5 K HA 0.101 4.421 4.320 0.000 0.000 0.264 5 K C 0.371 176.959 176.600 -0.020 0.000 1.007 5 K CA -0.275 56.001 56.287 -0.019 0.000 0.941 5 K CB 0.914 33.411 32.500 -0.005 0.000 0.966 5 K HN 0.851 nan 8.250 nan 0.000 0.480 6 G N 3.012 111.798 108.800 -0.025 0.000 2.389 6 G HA2 0.198 4.158 3.960 0.000 0.000 0.287 6 G HA3 0.198 4.158 3.960 0.000 0.000 0.287 6 G C 0.353 175.246 174.900 -0.012 0.000 1.126 6 G CA -0.329 44.759 45.100 -0.020 0.000 1.073 6 G HN 0.357 nan 8.290 nan 0.000 0.429 7 L N 1.939 123.157 121.223 -0.009 0.000 2.479 7 L HA 0.577 4.917 4.340 0.000 0.000 0.248 7 L C 1.376 178.242 176.870 -0.005 0.000 1.205 7 L CA -0.587 54.250 54.840 -0.005 0.000 0.817 7 L CB 0.555 42.611 42.059 -0.003 0.000 1.162 7 L HN 0.542 nan 8.230 nan 0.000 0.486 8 G N -0.643 108.155 108.800 -0.003 0.000 2.828 8 G HA2 0.514 4.474 3.960 0.000 0.000 0.244 8 G HA3 0.514 4.474 3.960 0.000 0.000 0.244 8 G C -0.943 173.956 174.900 -0.002 0.000 1.365 8 G CA -0.236 44.863 45.100 -0.003 0.000 1.041 8 G HN 0.560 nan 8.290 nan 0.000 0.560 9 S N -2.646 113.052 115.700 -0.002 0.000 2.740 9 S HA 0.842 5.312 4.470 0.000 0.000 0.300 9 S C -0.199 174.400 174.600 -0.001 0.000 1.147 9 S CA -0.290 57.910 58.200 -0.002 0.000 0.871 9 S CB 1.629 64.828 63.200 -0.002 0.000 1.173 9 S HN 0.793 nan 8.310 nan 0.000 0.510 10 T N 0.877 115.431 114.554 -0.001 0.000 2.645 10 T HA 0.630 4.980 4.350 0.000 0.000 0.273 10 T C -0.341 174.359 174.700 -0.000 0.000 0.960 10 T CA -0.922 61.178 62.100 -0.000 0.000 1.051 10 T CB 1.064 69.932 68.868 0.000 0.000 1.366 10 T HN 0.625 nan 8.240 nan 0.000 0.536 11 R N -0.409 120.091 120.500 0.000 0.000 2.486 11 R HA 0.279 4.619 4.340 0.000 0.000 0.388 11 R C -0.002 176.299 176.300 0.000 0.000 0.810 11 R CA -0.072 56.028 56.100 0.000 0.000 1.057 11 R CB -0.090 30.210 30.300 0.000 0.000 1.670 11 R HN 0.515 nan 8.270 nan 0.000 0.551 12 N N -0.113 118.587 118.700 0.001 0.000 2.177 12 N HA 0.031 4.771 4.740 0.000 0.000 0.218 12 N C 1.309 176.819 175.510 0.001 0.000 1.182 12 N CA -0.043 53.007 53.050 0.001 0.000 0.882 12 N CB 1.121 39.609 38.487 0.001 0.000 1.052 12 N HN 0.162 nan 8.380 nan 0.000 0.519 13 G N 1.110 109.910 108.800 0.001 0.000 2.615 13 G HA2 -0.175 3.785 3.960 0.000 0.000 0.213 13 G HA3 -0.175 3.785 3.960 0.000 0.000 0.213 13 G C 0.638 175.538 174.900 0.001 0.000 1.135 13 G CA 0.363 45.463 45.100 0.001 0.000 0.772 13 G HN 0.249 nan 8.290 nan 0.000 0.542 14 R N -0.712 119.789 120.500 0.001 0.000 2.607 14 R HA 0.677 5.017 4.340 0.000 0.000 0.261 14 R C -0.913 175.388 176.300 0.002 0.000 1.051 14 R CA -0.666 55.435 56.100 0.002 0.000 1.110 14 R CB 0.951 31.252 30.300 0.002 0.000 1.158 14 R HN 0.091 nan 8.270 nan 0.000 0.543 15 D N -1.334 119.068 120.400 0.002 0.000 2.913 15 D HA 0.134 4.774 4.640 0.000 0.000 0.293 15 D C -1.705 174.596 176.300 0.003 0.000 1.238 15 D CA -0.303 53.698 54.000 0.003 0.000 0.738 15 D CB 1.736 42.538 40.800 0.003 0.000 1.254 15 D HN 0.319 nan 8.370 nan 0.000 0.429 16 S N 0.164 115.866 115.700 0.003 0.000 2.542 16 S HA 0.411 4.881 4.470 0.000 0.000 0.293 16 S C -0.960 173.643 174.600 0.004 0.000 1.089 16 S CA -0.428 57.775 58.200 0.004 0.000 0.961 16 S CB 1.475 64.677 63.200 0.004 0.000 1.062 16 S HN 0.367 nan 8.310 nan 0.000 0.483 17 Q N 2.643 122.446 119.800 0.004 0.000 2.586 17 Q HA 0.184 4.524 4.340 0.000 0.000 0.312 17 Q C 0.084 176.087 176.000 0.005 0.000 1.165 17 Q CA 0.377 56.182 55.803 0.004 0.000 1.065 17 Q CB -0.306 28.434 28.738 0.004 0.000 1.054 17 Q HN 0.714 nan 8.270 nan 0.000 0.408 18 A N 4.916 127.739 122.820 0.005 0.000 2.572 18 A HA -0.108 4.212 4.320 0.000 0.000 0.256 18 A C 0.754 178.341 177.584 0.006 0.000 1.041 18 A CA 0.543 52.584 52.037 0.006 0.000 0.790 18 A CB -0.039 18.965 19.000 0.006 0.000 0.947 18 A HN 0.832 nan 8.150 nan 0.000 0.518 19 K N 1.971 122.376 120.400 0.007 0.000 2.546 19 K HA 0.062 4.382 4.320 0.000 0.000 0.198 19 K C -0.034 176.571 176.600 0.008 0.000 1.028 19 K CA -0.142 56.149 56.287 0.008 0.000 1.150 19 K CB -0.327 32.179 32.500 0.010 0.000 0.876 19 K HN 0.775 nan 8.250 nan 0.000 0.508 20 R N 0.860 121.364 120.500 0.007 0.000 2.503 20 R HA -0.210 4.130 4.340 0.000 0.000 0.252 20 R C -0.545 175.759 176.300 0.006 0.000 0.890 20 R CA 0.297 56.402 56.100 0.007 0.000 0.732 20 R CB -1.552 28.752 30.300 0.007 0.000 1.838 20 R HN 0.221 nan 8.270 nan 0.000 0.533 21 L N 0.491 121.717 121.223 0.006 0.000 2.492 21 L HA 0.832 5.172 4.340 0.000 0.000 0.263 21 L C 1.330 178.195 176.870 -0.008 0.000 1.062 21 L CA -0.160 54.681 54.840 0.001 0.000 0.817 21 L CB 1.292 43.355 42.059 0.007 0.000 1.441 21 L HN 0.704 nan 8.230 nan 0.000 0.493 22 G N -0.971 107.813 108.800 -0.027 0.000 2.353 22 G HA2 -0.017 3.943 3.960 0.000 0.000 0.615 22 G HA3 -0.017 3.943 3.960 0.000 0.000 0.615 22 G C -1.567 173.252 174.900 -0.136 0.000 1.280 22 G CA -0.969 44.095 45.100 -0.060 0.000 1.000 22 G HN 0.357 nan 8.290 nan 0.000 0.516 23 V N 1.869 121.655 119.914 -0.214 0.000 2.432 23 V HA 0.352 4.472 4.120 0.000 0.000 0.271 23 V C 0.967 176.890 176.094 -0.284 0.000 1.046 23 V CA -0.005 62.089 62.300 -0.344 0.000 0.945 23 V CB 1.502 33.010 31.823 -0.526 0.000 0.992 23 V HN 0.685 nan 8.190 nan 0.000 0.471 24 K N 3.993 124.272 120.400 -0.201 0.000 2.361 24 K HA 0.277 4.597 4.320 0.000 0.000 0.194 24 K C 0.477 177.039 176.600 -0.064 0.000 1.032 24 K CA 0.176 56.410 56.287 -0.088 0.000 1.048 24 K CB 0.303 32.783 32.500 -0.035 0.000 0.842 24 K HN 0.389 nan 8.250 nan 0.000 0.526 25 R N -0.253 120.131 120.500 -0.194 0.000 2.740 25 R HA 0.393 4.733 4.340 0.000 0.000 0.273 25 R C -0.703 175.459 176.300 -0.230 0.000 0.998 25 R CA -0.767 55.301 56.100 -0.054 0.000 0.900 25 R CB 0.819 31.140 30.300 0.035 0.000 1.223 25 R HN -0.132 nan 8.270 nan 0.000 0.466 26 Y N 0.081 120.417 120.300 0.061 0.000 2.805 26 Y HA 0.431 4.981 4.550 0.000 0.000 0.321 26 Y C 0.348 176.307 175.900 0.099 0.000 1.203 26 Y CA -1.197 56.907 58.100 0.007 0.000 1.165 26 Y CB 0.615 39.000 38.460 -0.125 0.000 1.371 26 Y HN 0.355 nan 8.280 nan 0.000 0.564 27 E N -0.428 119.900 120.200 0.214 0.000 2.343 27 E HA 0.452 4.802 4.350 0.000 0.000 0.269 27 E C 0.634 177.314 176.600 0.133 0.000 1.047 27 E CA 0.564 57.084 56.400 0.200 0.000 0.874 27 E CB 0.574 30.383 29.700 0.180 0.000 1.033 27 E HN 0.785 nan 8.360 nan 0.000 0.409 28 G N 1.494 110.363 108.800 0.114 0.000 2.143 28 G HA2 -0.327 3.633 3.960 0.000 0.000 0.249 28 G HA3 -0.327 3.633 3.960 0.000 0.000 0.249 28 G C -0.148 174.797 174.900 0.075 0.000 0.981 28 G CA -0.072 45.074 45.100 0.078 0.000 0.665 28 G HN 0.411 nan 8.290 nan 0.000 0.528 29 Q N 0.363 120.224 119.800 0.101 0.000 2.347 29 Q HA 0.510 4.850 4.340 0.000 0.000 0.262 29 Q C 0.606 176.655 176.000 0.082 0.000 0.980 29 Q CA -0.578 55.282 55.803 0.094 0.000 0.867 29 Q CB 2.361 31.179 28.738 0.133 0.000 1.242 29 Q HN 0.695 nan 8.270 nan 0.000 0.453 30 V N 1.656 121.608 119.914 0.062 0.000 2.529 30 V HA 0.389 4.509 4.120 0.000 0.000 0.292 30 V C 0.256 176.383 176.094 0.054 0.000 1.028 30 V CA -0.392 61.940 62.300 0.053 0.000 1.074 30 V CB 0.154 32.002 31.823 0.041 0.000 0.958 30 V HN 0.482 nan 8.190 nan 0.000 0.481 31 V N 2.811 122.757 119.914 0.053 0.000 3.126 31 V HA 0.810 4.930 4.120 0.000 0.000 0.314 31 V C -0.261 175.861 176.094 0.047 0.000 1.138 31 V CA -1.290 61.041 62.300 0.053 0.000 1.034 31 V CB 2.205 34.062 31.823 0.057 0.000 1.075 31 V HN 0.998 nan 8.190 nan 0.000 0.442 32 R N 1.022 121.551 120.500 0.049 0.000 2.832 32 R HA 0.810 5.150 4.340 0.000 0.000 0.271 32 R C -0.284 176.052 176.300 0.060 0.000 0.996 32 R CA -0.386 55.742 56.100 0.046 0.000 0.977 32 R CB 2.010 32.334 30.300 0.040 0.000 1.168 32 R HN 1.144 nan 8.270 nan 0.000 0.482 33 A N 0.904 123.759 122.820 0.059 0.000 2.545 33 A HA 0.394 4.714 4.320 0.000 0.000 0.253 33 A C 1.127 178.775 177.584 0.108 0.000 1.074 33 A CA 1.230 53.317 52.037 0.083 0.000 0.760 33 A CB -0.665 18.377 19.000 0.069 0.000 1.005 33 A HN 0.952 nan 8.150 nan 0.000 0.506 34 G N 2.628 111.535 108.800 0.177 0.000 2.612 34 G HA2 -0.208 3.752 3.960 0.000 0.000 0.200 34 G HA3 -0.208 3.752 3.960 0.000 0.000 0.200 34 G C 0.189 175.174 174.900 0.142 0.000 1.053 34 G CA -0.107 45.087 45.100 0.157 0.000 0.707 34 G HN 0.836 nan 8.290 nan 0.000 0.497 35 N N 1.912 120.679 118.700 0.110 0.000 2.217 35 N HA 0.292 5.032 4.740 0.000 0.000 0.268 35 N C 0.639 176.223 175.510 0.124 0.000 1.290 35 N CA 0.954 54.057 53.050 0.087 0.000 0.831 35 N CB 0.396 38.925 38.487 0.071 0.000 1.057 35 N HN 0.930 nan 8.380 nan 0.000 0.481 36 I N 0.278 120.901 120.570 0.087 0.000 2.496 36 I HA 0.110 4.280 4.170 0.000 0.000 0.285 36 I C 0.314 176.466 176.117 0.057 0.000 1.080 36 I CA -0.339 61.025 61.300 0.107 0.000 1.404 36 I CB 0.601 38.630 38.000 0.048 0.000 1.403 36 I HN 0.458 nan 8.210 nan 0.000 0.539 37 L N 6.345 127.595 121.223 0.045 0.000 2.253 37 L HA 0.311 4.651 4.340 0.000 0.000 0.205 37 L C 0.174 176.984 176.870 -0.099 0.000 1.078 37 L CA 0.394 55.216 54.840 -0.030 0.000 0.805 37 L CB 0.030 42.054 42.059 -0.058 0.000 0.963 37 L HN 0.533 nan 8.230 nan 0.000 0.459 38 V N -0.203 119.662 119.914 -0.081 0.000 2.932 38 V HA 0.450 4.570 4.120 0.000 0.000 0.307 38 V C -0.898 175.167 176.094 -0.049 0.000 1.147 38 V CA -0.836 61.385 62.300 -0.132 0.000 0.951 38 V CB 2.574 34.243 31.823 -0.256 0.000 1.031 38 V HN 0.030 nan 8.190 nan 0.000 0.426 39 R N 3.688 124.157 120.500 -0.052 0.000 2.393 39 R HA 0.681 5.021 4.340 0.000 0.000 0.315 39 R C -0.732 175.566 176.300 -0.002 0.000 0.952 39 R CA -0.406 55.691 56.100 -0.005 0.000 0.842 39 R CB 1.998 32.295 30.300 -0.006 0.000 1.163 39 R HN 0.995 nan 8.270 nan 0.000 0.450 40 Q N 0.649 120.471 119.800 0.037 0.000 2.534 40 Q HA 0.519 4.859 4.340 0.000 0.000 0.290 40 Q C -0.145 175.874 176.000 0.033 0.000 0.991 40 Q CA -1.059 54.764 55.803 0.033 0.000 0.783 40 Q CB 1.590 30.358 28.738 0.051 0.000 1.470 40 Q HN 0.046 nan 8.270 nan 0.000 0.406 41 R N 0.985 121.472 120.500 -0.021 0.000 2.060 41 R HA 0.228 4.568 4.340 0.000 0.000 0.218 41 R C 1.432 177.575 176.300 -0.263 0.000 1.200 41 R CA 1.850 57.915 56.100 -0.058 0.000 0.935 41 R CB -1.143 29.125 30.300 -0.055 0.000 0.814 41 R HN 0.825 nan 8.270 nan 0.000 0.460 42 G N -1.680 106.889 108.800 -0.384 0.000 2.961 42 G HA2 -0.106 3.854 3.960 0.000 0.000 0.150 42 G HA3 -0.106 3.854 3.960 0.000 0.000 0.150 42 G C -0.021 174.241 174.900 -1.064 0.000 1.864 42 G CA 0.875 45.495 45.100 -0.801 0.000 0.992 42 G HN 0.397 nan 8.290 nan 0.000 0.458 43 T N -0.038 114.165 114.554 -0.586 0.000 3.448 43 T HA 0.289 4.639 4.350 0.000 0.000 0.271 43 T C 1.748 176.369 174.700 -0.132 0.000 1.002 43 T CA -0.288 61.656 62.100 -0.261 0.000 0.995 43 T CB -0.365 68.438 68.868 -0.108 0.000 1.153 43 T HN 0.366 nan 8.240 nan 0.000 0.510 44 R N 0.246 120.696 120.500 -0.083 0.000 2.134 44 R HA -0.084 4.256 4.340 0.000 0.000 0.248 44 R C -0.141 176.099 176.300 -0.100 0.000 1.143 44 R CA 1.478 57.565 56.100 -0.021 0.000 0.957 44 R CB -0.072 30.326 30.300 0.164 0.000 0.867 44 R HN 0.350 nan 8.270 nan 0.000 0.441 45 F N -0.041 119.828 119.950 -0.135 0.000 2.522 45 F HA 0.390 4.917 4.527 0.000 0.000 0.324 45 F C 0.077 175.721 175.800 -0.260 0.000 1.077 45 F CA -0.860 57.023 58.000 -0.195 0.000 0.944 45 F CB 1.630 40.517 39.000 -0.187 0.000 1.175 45 F HN -0.335 nan 8.300 nan 0.000 0.468 46 K N 2.631 122.844 120.400 -0.312 0.000 2.156 46 K HA 0.456 4.776 4.320 0.000 0.000 0.254 46 K C -2.710 173.665 176.600 -0.375 0.000 0.950 46 K CA -1.979 54.018 56.287 -0.484 0.000 0.849 46 K CB 1.479 33.327 32.500 -1.087 0.000 1.100 46 K HN 0.183 nan 8.250 nan 0.000 0.434 47 P HA -0.055 nan 4.420 nan 0.000 0.262 47 P C -0.322 177.044 177.300 0.110 0.000 1.199 47 P CA 0.250 63.314 63.100 -0.061 0.000 0.763 47 P CB 0.699 32.376 31.700 -0.038 0.000 0.790 48 G N 3.352 112.230 108.800 0.129 0.000 2.782 48 G HA2 0.338 4.298 3.960 0.000 0.000 0.201 48 G HA3 0.338 4.298 3.960 0.000 0.000 0.201 48 G C -0.813 174.262 174.900 0.291 0.000 1.374 48 G CA -0.824 44.561 45.100 0.475 0.000 1.039 48 G HN 0.341 nan 8.290 nan 0.000 0.576 49 K N 1.260 121.827 120.400 0.278 0.000 2.379 49 K HA 0.201 4.521 4.320 0.000 0.000 0.284 49 K C -0.284 176.338 176.600 0.037 0.000 1.044 49 K CA -0.090 56.223 56.287 0.042 0.000 0.974 49 K CB 0.432 32.880 32.500 -0.086 0.000 0.962 49 K HN 0.426 nan 8.250 nan 0.000 0.474 50 N N -0.283 118.410 118.700 -0.011 0.000 2.741 50 N HA -0.156 4.584 4.740 0.000 0.000 0.251 50 N C -1.201 174.249 175.510 -0.101 0.000 1.112 50 N CA 0.780 53.803 53.050 -0.043 0.000 0.750 50 N CB -1.243 37.232 38.487 -0.020 0.000 1.119 50 N HN 0.284 nan 8.380 nan 0.000 0.561 51 V N 0.031 119.873 119.914 -0.120 0.000 2.443 51 V HA 0.717 4.837 4.120 0.000 0.000 0.293 51 V C 1.005 176.901 176.094 -0.329 0.000 1.021 51 V CA -0.433 61.727 62.300 -0.234 0.000 0.848 51 V CB 1.760 33.501 31.823 -0.138 0.000 0.998 51 V HN 0.271 nan 8.190 nan 0.000 0.424 52 G N 3.585 111.965 108.800 -0.700 0.000 2.511 52 G HA2 0.726 4.686 3.960 0.000 0.000 0.316 52 G HA3 0.726 4.686 3.960 0.000 0.000 0.316 52 G C -0.769 173.846 174.900 -0.475 0.000 1.210 52 G CA -0.665 44.041 45.100 -0.657 0.000 0.969 52 G HN 0.619 nan 8.290 nan 0.000 0.492 53 M N 1.319 120.912 119.600 -0.012 0.000 2.149 53 M HA 0.458 4.938 4.480 0.000 0.000 0.273 53 M C 0.185 176.615 176.300 0.216 0.000 0.972 53 M CA -0.526 54.874 55.300 0.167 0.000 0.984 53 M CB 1.268 33.900 32.600 0.053 0.000 1.699 53 M HN 0.725 nan 8.290 nan 0.000 0.462 54 G N 2.853 111.813 108.800 0.267 0.000 2.621 54 G HA2 0.287 4.247 3.960 0.000 0.000 0.271 54 G HA3 0.287 4.247 3.960 0.000 0.000 0.271 54 G C 0.457 175.314 174.900 -0.072 0.000 1.236 54 G CA -0.533 44.604 45.100 0.063 0.000 0.958 54 G HN 0.955 nan 8.290 nan 0.000 0.512 55 R N -0.186 120.254 120.500 -0.101 0.000 2.190 55 R HA -0.202 4.138 4.340 0.000 0.000 0.255 55 R C 1.190 177.364 176.300 -0.211 0.000 1.143 55 R CA 2.057 58.068 56.100 -0.149 0.000 0.965 55 R CB -0.172 30.072 30.300 -0.093 0.000 0.889 55 R HN 0.708 nan 8.270 nan 0.000 0.448 56 D N -1.276 119.059 120.400 -0.107 0.000 2.587 56 D HA 0.006 4.646 4.640 0.000 0.000 0.233 56 D C -0.300 176.097 176.300 0.162 0.000 1.213 56 D CA -0.455 53.547 54.000 0.004 0.000 0.827 56 D CB -0.448 40.387 40.800 0.059 0.000 1.006 56 D HN 0.193 nan 8.370 nan 0.000 0.490 57 F N -0.928 119.037 119.950 0.024 0.000 2.988 57 F HA -0.235 4.292 4.527 0.000 0.000 0.287 57 F C 0.222 176.043 175.800 0.036 0.000 0.781 57 F CA 0.676 58.691 58.000 0.026 0.000 1.221 57 F CB -2.582 36.427 39.000 0.015 0.000 1.392 57 F HN -0.042 nan 8.300 nan 0.000 0.425 58 T N 2.919 117.570 114.554 0.161 0.000 2.794 58 T HA 0.558 4.908 4.350 0.000 0.000 0.296 58 T C 0.472 175.302 174.700 0.217 0.000 0.949 58 T CA -0.346 61.839 62.100 0.143 0.000 1.101 58 T CB 0.850 69.766 68.868 0.080 0.000 0.905 58 T HN 0.110 nan 8.240 nan 0.000 0.516 59 L N 5.507 126.823 121.223 0.155 0.000 2.275 59 L HA 0.677 5.017 4.340 0.000 0.000 0.288 59 L C -0.328 176.654 176.870 0.187 0.000 1.046 59 L CA -0.862 54.046 54.840 0.114 0.000 0.805 59 L CB 0.398 42.442 42.059 -0.025 0.000 1.193 59 L HN 0.686 nan 8.230 nan 0.000 0.426 60 F N 0.899 120.829 119.950 -0.033 0.000 2.613 60 F HA 0.859 5.386 4.527 0.000 0.000 0.310 60 F C -0.140 175.651 175.800 -0.015 0.000 1.085 60 F CA -1.280 56.705 58.000 -0.026 0.000 0.945 60 F CB 1.171 40.160 39.000 -0.018 0.000 1.298 60 F HN 0.441 nan 8.300 nan 0.000 0.455 61 A N 2.251 125.103 122.820 0.054 0.000 2.462 61 A HA 0.466 4.786 4.320 0.000 0.000 0.243 61 A C 0.183 177.755 177.584 -0.019 0.000 1.076 61 A CA -0.354 51.670 52.037 -0.022 0.000 0.773 61 A CB 0.236 19.264 19.000 0.048 0.000 1.010 61 A HN 0.992 nan 8.150 nan 0.000 0.493 62 L N 1.845 123.015 121.223 -0.088 0.000 2.609 62 L HA 0.224 4.564 4.340 0.000 0.000 0.230 62 L C 0.024 176.902 176.870 0.014 0.000 1.087 62 L CA 0.270 55.084 54.840 -0.043 0.000 0.874 62 L CB 0.380 42.371 42.059 -0.113 0.000 1.114 62 L HN 0.705 nan 8.230 nan 0.000 0.488 63 V N -5.349 114.571 119.914 0.011 0.000 3.178 63 V HA 0.494 4.614 4.120 0.000 0.000 0.302 63 V C -1.307 174.803 176.094 0.026 0.000 1.262 63 V CA -1.218 61.094 62.300 0.020 0.000 1.030 63 V CB 1.883 33.712 31.823 0.010 0.000 1.074 63 V HN -0.129 nan 8.190 nan 0.000 0.438 64 D N 1.109 121.526 120.400 0.029 0.000 2.378 64 D HA 0.659 5.299 4.640 0.000 0.000 0.238 64 D C 0.620 176.938 176.300 0.029 0.000 1.180 64 D CA 1.982 56.001 54.000 0.031 0.000 0.895 64 D CB 1.065 41.882 40.800 0.028 0.000 1.192 64 D HN 1.447 nan 8.370 nan 0.000 0.438 65 G N -1.309 107.512 108.800 0.034 0.000 2.350 65 G HA2 0.251 4.211 3.960 0.000 0.000 0.282 65 G HA3 0.251 4.211 3.960 0.000 0.000 0.282 65 G C -1.545 173.383 174.900 0.047 0.000 1.314 65 G CA -0.751 44.371 45.100 0.037 0.000 0.915 65 G HN 0.451 nan 8.290 nan 0.000 0.499 66 V N -0.334 119.613 119.914 0.054 0.000 2.850 66 V HA 0.692 4.812 4.120 0.000 0.000 0.315 66 V C 0.475 176.621 176.094 0.086 0.000 1.064 66 V CA -0.697 61.645 62.300 0.069 0.000 0.979 66 V CB 1.700 33.563 31.823 0.068 0.000 1.039 66 V HN 0.741 nan 8.190 nan 0.000 0.452 67 V N 3.260 123.241 119.914 0.111 0.000 2.617 67 V HA 0.528 4.649 4.120 0.000 0.000 0.298 67 V C -0.126 176.085 176.094 0.195 0.000 1.048 67 V CA -0.336 62.048 62.300 0.139 0.000 0.964 67 V CB 1.545 33.468 31.823 0.167 0.000 1.004 67 V HN 1.071 nan 8.190 nan 0.000 0.466 68 E N 2.942 123.262 120.200 0.200 0.000 2.343 68 E HA 0.564 4.914 4.350 0.000 0.000 0.278 68 E C -2.017 174.716 176.600 0.221 0.000 0.910 68 E CA -0.741 55.818 56.400 0.265 0.000 0.757 68 E CB 1.897 31.732 29.700 0.225 0.000 1.218 68 E HN 0.297 nan 8.360 nan 0.000 0.435 69 F N 1.249 121.233 119.950 0.056 0.000 2.450 69 F HA 0.407 4.934 4.527 0.000 0.000 0.332 69 F C 0.080 175.920 175.800 0.067 0.000 1.093 69 F CA -0.494 57.538 58.000 0.053 0.000 1.003 69 F CB 2.217 41.284 39.000 0.111 0.000 1.151 69 F HN 0.514 nan 8.300 nan 0.000 0.474 70 Q N 2.651 122.543 119.800 0.153 0.000 2.274 70 Q HA 0.216 4.556 4.340 0.000 0.000 0.268 70 Q C -1.938 174.146 176.000 0.140 0.000 1.015 70 Q CA -0.727 55.171 55.803 0.158 0.000 0.775 70 Q CB 1.843 30.699 28.738 0.197 0.000 1.256 70 Q HN 0.572 nan 8.270 nan 0.000 0.442 71 D N 3.686 124.155 120.400 0.116 0.000 2.396 71 D HA 0.182 4.822 4.640 0.000 0.000 0.225 71 D C -0.584 175.755 176.300 0.066 0.000 1.121 71 D CA -0.187 53.859 54.000 0.077 0.000 0.853 71 D CB 0.643 41.477 40.800 0.056 0.000 1.043 71 D HN 0.508 nan 8.370 nan 0.000 0.500 72 R N 3.120 123.668 120.500 0.081 0.000 4.048 72 R HA 0.344 4.684 4.340 0.000 0.000 0.290 72 R C 1.385 177.709 176.300 0.041 0.000 1.519 72 R CA -0.347 55.782 56.100 0.047 0.000 1.446 72 R CB 0.423 30.735 30.300 0.020 0.000 1.455 72 R HN 0.632 nan 8.270 nan 0.000 0.706 73 G N 2.081 110.897 108.800 0.026 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 0.680 175.589 174.900 0.014 0.000 1.342 73 G CA 0.014 45.122 45.100 0.015 0.000 0.978 73 G HN 0.458 nan 8.290 nan 0.000 0.532 74 R N 0.477 120.984 120.500 0.011 0.000 2.514 74 R HA 0.176 4.516 4.340 0.000 0.000 0.216 74 R C 1.777 178.092 176.300 0.025 0.000 1.295 74 R CA 0.382 56.488 56.100 0.010 0.000 1.246 74 R CB -0.839 29.465 30.300 0.006 0.000 1.057 74 R HN 0.496 nan 8.270 nan 0.000 0.490 75 L N -1.600 119.651 121.223 0.047 0.000 2.749 75 L HA 0.215 4.555 4.340 0.000 0.000 0.242 75 L C 0.754 177.723 176.870 0.166 0.000 1.103 75 L CA 0.365 55.262 54.840 0.094 0.000 0.906 75 L CB 0.488 42.598 42.059 0.084 0.000 1.228 75 L HN 0.431 nan 8.230 nan 0.000 0.517 76 G N 0.924 109.784 108.800 0.099 0.000 2.373 76 G HA2 -0.093 3.867 3.960 0.000 0.000 0.634 76 G HA3 -0.093 3.867 3.960 0.000 0.000 0.634 76 G C -1.047 173.878 174.900 0.042 0.000 1.267 76 G CA -0.940 44.175 45.100 0.024 0.000 1.008 76 G HN 0.097 nan 8.290 nan 0.000 0.497 77 R N -0.514 119.894 120.500 -0.153 0.000 2.480 77 R HA 0.617 4.957 4.340 0.000 0.000 0.306 77 R C -1.458 174.717 176.300 -0.207 0.000 0.958 77 R CA -0.631 55.373 56.100 -0.159 0.000 0.861 77 R CB 1.750 31.745 30.300 -0.509 0.000 1.171 77 R HN 0.454 nan 8.270 nan 0.000 0.445 78 Y N 0.579 120.768 120.300 -0.184 0.000 2.509 78 Y HA 0.508 5.058 4.550 0.000 0.000 0.341 78 Y C -0.048 175.519 175.900 -0.555 0.000 1.038 78 Y CA -1.008 56.923 58.100 -0.282 0.000 1.089 78 Y CB 2.179 40.521 38.460 -0.196 0.000 1.241 78 Y HN 0.174 nan 8.280 nan 0.000 0.468 79 V N 3.829 123.445 119.914 -0.497 0.000 2.525 79 V HA 0.394 4.514 4.120 0.000 0.000 0.299 79 V C -0.656 175.148 176.094 -0.482 0.000 1.034 79 V CA -0.838 61.059 62.300 -0.672 0.000 0.863 79 V CB 1.058 32.441 31.823 -0.735 0.000 0.999 79 V HN 0.785 nan 8.190 nan 0.000 0.423 80 H N 3.024 122.054 119.070 -0.067 0.000 2.710 80 H HA 0.706 5.262 4.556 0.000 0.000 0.361 80 H C -1.040 174.276 175.328 -0.020 0.000 1.175 80 H CA -0.910 55.120 56.048 -0.031 0.000 1.206 80 H CB 2.458 32.219 29.762 -0.002 0.000 1.750 80 H HN 0.353 nan 8.280 nan 0.000 0.553 81 V N 1.906 121.890 119.914 0.116 0.000 2.293 81 V HA 0.204 4.324 4.120 0.000 0.000 0.275 81 V C 0.597 176.730 176.094 0.065 0.000 1.021 81 V CA -0.744 61.597 62.300 0.067 0.000 0.815 81 V CB 0.903 32.741 31.823 0.025 0.000 1.025 81 V HN 0.593 nan 8.190 nan 0.000 0.448 82 R N 6.419 126.963 120.500 0.074 0.000 2.248 82 R HA 0.313 4.653 4.340 0.000 0.000 0.337 82 R C -2.440 173.883 176.300 0.037 0.000 1.085 82 R CA -1.415 54.715 56.100 0.050 0.000 0.934 82 R CB 0.684 31.020 30.300 0.060 0.000 1.034 82 R HN 0.394 nan 8.270 nan 0.000 0.465 83 P HA -0.109 nan 4.420 nan 0.000 0.270 83 P C -0.989 176.324 177.300 0.022 0.000 1.221 83 P CA -0.002 63.110 63.100 0.021 0.000 0.788 83 P CB 0.455 32.163 31.700 0.012 0.000 0.904 84 L N 0.667 121.902 121.223 0.021 0.000 2.315 84 L HA 0.418 4.758 4.340 0.000 0.000 0.283 84 L C 0.938 177.817 176.870 0.015 0.000 1.089 84 L CA 0.066 54.918 54.840 0.020 0.000 0.833 84 L CB -0.550 41.522 42.059 0.020 0.000 1.170 84 L HN 0.329 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