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 2occ_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 0.947 116.647 115.700 -0.000 0.000 2.548 2 S HA 0.528 4.998 4.470 -0.000 0.000 0.277 2 S C 1.195 175.795 174.600 -0.000 0.000 1.315 2 S CA 0.701 58.901 58.200 -0.000 0.000 1.050 2 S CB 0.730 63.930 63.200 -0.000 0.000 0.918 2 S HN 1.761 nan 8.310 nan 0.000 0.497 3 G N 2.472 111.272 108.800 -0.000 0.000 3.441 3 G HA2 0.517 4.477 3.960 -0.000 0.000 0.263 3 G HA3 0.517 4.477 3.960 -0.000 0.000 0.263 3 G C 0.777 175.677 174.900 -0.000 0.000 1.014 3 G CA 0.318 45.418 45.100 -0.000 0.000 0.833 3 G HN 1.423 nan 8.290 nan 0.000 0.514 4 G N -0.149 108.651 108.800 -0.000 0.000 2.601 4 G HA2 0.288 4.248 3.960 -0.000 0.000 0.261 4 G HA3 0.288 4.248 3.960 -0.000 0.000 0.261 4 G C 1.044 175.943 174.900 -0.000 0.000 1.289 4 G CA 1.053 46.153 45.100 -0.000 0.000 0.920 4 G HN 1.883 nan 8.290 nan 0.000 0.571 5 G N -3.475 105.325 108.800 -0.001 0.000 2.255 5 G HA2 0.251 4.211 3.960 -0.000 0.000 0.196 5 G HA3 0.251 4.211 3.960 -0.000 0.000 0.196 5 G C 1.028 175.927 174.900 -0.001 0.000 0.998 5 G CA 1.323 46.422 45.100 -0.001 0.000 0.656 5 G HN 2.512 nan 8.290 nan 0.000 0.490 6 V N 0.573 120.486 119.914 -0.001 0.000 2.427 6 V HA 0.834 4.954 4.120 -0.000 0.000 0.286 6 V C -1.459 174.634 176.094 -0.001 0.000 1.034 6 V CA -1.948 60.351 62.300 -0.001 0.000 0.893 6 V CB 0.951 32.773 31.823 -0.001 0.000 0.982 6 V HN 0.106 nan 8.190 nan 0.000 0.452 7 P HA 0.314 nan 4.420 nan 0.000 0.269 7 P C -0.058 177.241 177.300 -0.002 0.000 1.217 7 P CA 0.085 63.184 63.100 -0.002 0.000 0.783 7 P CB 0.313 32.011 31.700 -0.002 0.000 0.898 8 T N -2.868 111.685 114.554 -0.002 0.000 2.952 8 T HA 0.273 4.623 4.350 -0.000 0.000 0.286 8 T C 0.671 175.370 174.700 -0.002 0.000 1.024 8 T CA -0.676 61.423 62.100 -0.001 0.000 1.029 8 T CB 1.158 70.026 68.868 -0.001 0.000 1.094 8 T HN 0.151 nan 8.240 nan 0.000 0.515 9 D N 0.250 120.649 120.400 -0.002 0.000 2.117 9 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 9 D C 1.851 178.150 176.300 -0.002 0.000 0.987 9 D CA 1.468 55.466 54.000 -0.003 0.000 0.829 9 D CB -0.253 40.545 40.800 -0.003 0.000 0.961 9 D HN 0.871 nan 8.370 nan 0.000 0.460 10 E N 1.149 121.349 120.200 -0.001 0.000 2.171 10 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 10 E C 1.697 178.297 176.600 -0.000 0.000 0.997 10 E CA 1.712 58.112 56.400 0.000 0.000 0.810 10 E CB -0.083 29.618 29.700 0.001 0.000 0.738 10 E HN 0.558 nan 8.360 nan 0.000 0.467 11 E N -1.095 119.104 120.200 -0.001 0.000 2.415 11 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 11 E C 1.934 178.533 176.600 -0.002 0.000 1.007 11 E CA 0.336 56.736 56.400 -0.001 0.000 0.890 11 E CB 0.054 29.754 29.700 -0.001 0.000 0.891 11 E HN 0.280 nan 8.360 nan 0.000 0.496 12 Q N 0.574 120.372 119.800 -0.003 0.000 2.245 12 Q HA 0.300 4.640 4.340 -0.000 0.000 0.250 12 Q C 0.144 176.140 176.000 -0.006 0.000 0.830 12 Q CA 0.100 55.901 55.803 -0.004 0.000 0.950 12 Q CB 0.956 29.692 28.738 -0.004 0.000 1.124 12 Q HN 0.243 nan 8.270 nan 0.000 0.502 13 A N 0.650 123.466 122.820 -0.007 0.000 2.498 13 A HA 0.327 4.647 4.320 -0.000 0.000 0.239 13 A C 0.178 177.755 177.584 -0.012 0.000 1.068 13 A CA 0.670 52.701 52.037 -0.011 0.000 0.766 13 A CB 0.592 19.586 19.000 -0.011 0.000 1.003 13 A HN 0.248 nan 8.150 nan 0.000 0.497 14 T N 0.593 115.137 114.554 -0.017 0.000 2.693 14 T HA 0.667 5.017 4.350 -0.000 0.000 0.278 14 T C 0.924 175.607 174.700 -0.027 0.000 0.994 14 T CA 1.069 63.158 62.100 -0.017 0.000 1.033 14 T CB 0.511 69.371 68.868 -0.013 0.000 1.342 14 T HN 2.518 nan 8.240 nan 0.000 0.538 15 G N 0.964 109.748 108.800 -0.026 0.000 2.578 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.313 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.313 15 G C 0.889 175.749 174.900 -0.066 0.000 1.324 15 G CA 0.605 45.682 45.100 -0.039 0.000 0.955 15 G HN 1.034 nan 8.290 nan 0.000 0.541 16 L N 0.845 122.004 121.223 -0.106 0.000 2.127 16 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 16 L C 2.669 179.435 176.870 -0.173 0.000 1.089 16 L CA 3.017 57.736 54.840 -0.201 0.000 0.757 16 L CB -0.763 41.138 42.059 -0.264 0.000 0.899 16 L HN 0.819 nan 8.230 nan 0.000 0.434 17 E N -0.620 119.516 120.200 -0.106 0.000 2.058 17 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 17 E C 2.418 178.986 176.600 -0.053 0.000 0.997 17 E CA 1.426 57.782 56.400 -0.074 0.000 0.801 17 E CB -0.133 29.538 29.700 -0.048 0.000 0.746 17 E HN 0.488 nan 8.360 nan 0.000 0.450 18 R N 0.441 120.915 120.500 -0.043 0.000 2.075 18 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 18 R C 2.255 178.547 176.300 -0.013 0.000 1.126 18 R CA 1.683 57.770 56.100 -0.022 0.000 0.963 18 R CB -0.043 30.248 30.300 -0.015 0.000 0.858 18 R HN 0.217 nan 8.270 nan 0.000 0.435 19 E N -0.099 120.084 120.200 -0.028 0.000 2.058 19 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 19 E C 1.972 178.597 176.600 0.042 0.000 0.997 19 E CA 1.853 58.260 56.400 0.011 0.000 0.801 19 E CB -0.117 29.583 29.700 -0.000 0.000 0.746 19 E HN 0.361 nan 8.360 nan 0.000 0.450 20 V N -0.343 119.560 119.914 -0.018 0.000 2.626 20 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 20 V C 2.144 178.264 176.094 0.044 0.000 1.067 20 V CA 1.765 64.096 62.300 0.051 0.000 1.081 20 V CB -0.346 31.484 31.823 0.012 0.000 0.686 20 V HN 0.246 nan 8.190 nan 0.000 0.468 21 M N -0.262 119.347 119.600 0.016 0.000 2.077 21 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 21 M C 2.123 178.437 176.300 0.023 0.000 1.070 21 M CA 2.232 57.541 55.300 0.015 0.000 1.125 21 M CB -0.175 32.427 32.600 0.004 0.000 1.339 21 M HN 0.408 nan 8.290 nan 0.000 0.409 22 L N 0.319 121.557 121.223 0.024 0.000 1.994 22 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 22 L C 2.825 179.714 176.870 0.032 0.000 1.071 22 L CA 1.297 56.152 54.840 0.025 0.000 0.745 22 L CB -1.061 41.013 42.059 0.024 0.000 0.892 22 L HN 0.427 nan 8.230 nan 0.000 0.431 23 A N 0.050 122.900 122.820 0.051 0.000 1.948 23 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 23 A C 2.504 180.114 177.584 0.042 0.000 1.177 23 A CA 1.914 53.983 52.037 0.053 0.000 0.636 23 A CB -0.744 18.314 19.000 0.097 0.000 0.815 23 A HN 0.444 nan 8.150 nan 0.000 0.449 24 A N 0.700 123.547 122.820 0.046 0.000 1.933 24 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 24 A C 2.178 179.777 177.584 0.024 0.000 1.175 24 A CA 1.678 53.737 52.037 0.036 0.000 0.628 24 A CB -0.493 18.528 19.000 0.035 0.000 0.814 24 A HN 0.746 nan 8.150 nan 0.000 0.444 25 R N -0.529 119.983 120.500 0.020 0.000 2.236 25 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 25 R C 1.255 177.562 176.300 0.011 0.000 1.036 25 R CA 1.365 57.473 56.100 0.014 0.000 1.001 25 R CB -0.233 30.074 30.300 0.011 0.000 0.896 25 R HN 0.328 nan 8.270 nan 0.000 0.464 26 K N 0.218 120.625 120.400 0.012 0.000 2.404 26 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 26 K C 0.501 177.104 176.600 0.005 0.000 1.023 26 K CA 0.477 56.768 56.287 0.007 0.000 1.094 26 K CB 0.762 33.265 32.500 0.005 0.000 0.841 26 K HN 0.496 nan 8.250 nan 0.000 0.523 27 G N 1.544 110.350 108.800 0.009 0.000 2.159 27 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 27 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 27 G C -0.067 174.837 174.900 0.007 0.000 0.977 27 G CA 0.138 45.243 45.100 0.008 0.000 0.652 27 G HN 0.354 nan 8.290 nan 0.000 0.531 28 Q N -0.668 119.135 119.800 0.006 0.000 2.169 28 Q HA 0.610 4.950 4.340 -0.000 0.000 0.234 28 Q C -0.643 175.367 176.000 0.016 0.000 0.980 28 Q CA -0.496 55.306 55.803 -0.002 0.000 0.941 28 Q CB 1.143 29.866 28.738 -0.024 0.000 1.199 28 Q HN 0.108 nan 8.270 nan 0.000 0.496 29 D N -0.055 120.350 120.400 0.007 0.000 2.968 29 D HA 0.175 4.815 4.640 -0.000 0.000 0.301 29 D C -1.965 174.345 176.300 0.016 0.000 1.226 29 D CA -1.393 52.631 54.000 0.040 0.000 0.746 29 D CB 0.664 41.494 40.800 0.049 0.000 1.278 29 D HN 0.237 nan 8.370 nan 0.000 0.544 30 P HA -0.119 nan 4.420 nan 0.000 0.228 30 P C 0.255 177.287 177.300 -0.446 0.000 1.151 30 P CA 0.702 63.648 63.100 -0.256 0.000 0.770 30 P CB 0.015 31.463 31.700 -0.422 0.000 0.786 31 Y N -0.217 120.158 120.300 0.126 0.000 2.681 31 Y HA 0.249 4.799 4.550 -0.000 0.000 0.267 31 Y C 0.692 176.625 175.900 0.055 0.000 1.166 31 Y CA -0.789 57.362 58.100 0.085 0.000 1.209 31 Y CB -0.768 37.726 38.460 0.056 0.000 1.161 31 Y HN -0.104 nan 8.280 nan 0.000 0.534 32 N N 1.067 119.828 118.700 0.101 0.000 2.699 32 N HA -0.259 4.481 4.740 -0.000 0.000 0.256 32 N C 0.731 176.288 175.510 0.079 0.000 0.993 32 N CA 0.895 53.988 53.050 0.072 0.000 0.759 32 N CB -1.016 37.491 38.487 0.033 0.000 0.906 32 N HN 0.536 nan 8.380 nan 0.000 0.541 33 I N -0.932 119.693 120.570 0.092 0.000 3.030 33 I HA -0.031 4.139 4.170 -0.000 0.000 0.270 33 I C 0.608 176.756 176.117 0.052 0.000 1.211 33 I CA 0.561 61.905 61.300 0.074 0.000 1.479 33 I CB 0.243 38.294 38.000 0.085 0.000 1.105 33 I HN 0.054 nan 8.210 nan 0.000 0.447 34 L N 0.319 121.573 121.223 0.050 0.000 2.334 34 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 34 L C 0.229 177.120 176.870 0.035 0.000 1.020 34 L CA -0.669 54.194 54.840 0.039 0.000 0.812 34 L CB 1.262 43.343 42.059 0.037 0.000 1.264 34 L HN -0.111 nan 8.230 nan 0.000 0.439 35 A N 3.376 126.213 122.820 0.028 0.000 2.320 35 A HA 0.659 4.979 4.320 -0.000 0.000 0.287 35 A C -2.184 175.416 177.584 0.027 0.000 1.181 35 A CA -1.032 51.021 52.037 0.026 0.000 0.831 35 A CB -0.588 18.424 19.000 0.020 0.000 1.102 35 A HN 0.540 nan 8.150 nan 0.000 0.513 36 P HA 0.221 nan 4.420 nan 0.000 0.271 36 P C -0.694 176.626 177.300 0.033 0.000 1.216 36 P CA -0.146 62.976 63.100 0.036 0.000 0.771 36 P CB 0.699 32.427 31.700 0.047 0.000 0.864 37 K N 1.705 122.122 120.400 0.028 0.000 2.276 37 K HA 0.484 4.804 4.320 -0.000 0.000 0.283 37 K C 0.326 176.940 176.600 0.023 0.000 1.044 37 K CA -0.294 56.006 56.287 0.022 0.000 0.944 37 K CB 0.661 33.171 32.500 0.016 0.000 1.012 37 K HN 0.543 nan 8.250 nan 0.000 0.472 38 A N 2.313 125.145 122.820 0.019 0.000 2.351 38 A HA 0.307 4.627 4.320 -0.000 0.000 0.257 38 A C 0.413 177.994 177.584 -0.005 0.000 1.087 38 A CA -0.279 51.764 52.037 0.010 0.000 0.798 38 A CB 0.143 19.148 19.000 0.009 0.000 1.033 38 A HN 0.842 nan 8.150 nan 0.000 0.488 39 T N -1.558 112.983 114.554 -0.022 0.000 2.893 39 T HA 0.402 4.752 4.350 -0.000 0.000 0.281 39 T C 1.380 176.060 174.700 -0.034 0.000 1.027 39 T CA 0.251 62.336 62.100 -0.024 0.000 0.953 39 T CB 0.338 69.189 68.868 -0.029 0.000 1.434 39 T HN 1.147 nan 8.240 nan 0.000 0.597 40 S N -0.979 114.703 115.700 -0.030 0.000 2.481 40 S HA 0.225 4.695 4.470 -0.000 0.000 0.231 40 S C 1.986 176.567 174.600 -0.032 0.000 0.996 40 S CA 0.564 58.748 58.200 -0.026 0.000 0.942 40 S CB -1.293 61.895 63.200 -0.020 0.000 0.768 40 S HN 2.121 nan 8.310 nan 0.000 0.520 41 G N 1.658 110.426 108.800 -0.053 0.000 2.153 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 41 G C 0.261 175.209 174.900 0.080 0.000 0.994 41 G CA 0.651 45.715 45.100 -0.060 0.000 0.698 41 G HN 1.159 nan 8.290 nan 0.000 0.521 42 T N -2.921 111.649 114.554 0.027 0.000 2.754 42 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 42 T C 1.417 175.924 174.700 -0.323 0.000 0.997 42 T CA 0.495 62.594 62.100 -0.002 0.000 0.982 42 T CB 1.459 70.296 68.868 -0.050 0.000 1.027 42 T HN 0.220 nan 8.240 nan 0.000 0.529 43 K N 0.352 120.359 120.400 -0.654 0.000 2.152 43 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 43 K C 2.064 178.444 176.600 -0.366 0.000 1.048 43 K CA 1.607 57.365 56.287 -0.882 0.000 0.933 43 K CB -0.032 32.166 32.500 -0.503 0.000 0.721 43 K HN 0.778 nan 8.250 nan 0.000 0.447 44 E N -0.431 119.639 120.200 -0.216 0.000 2.318 44 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 44 E C 0.068 176.618 176.600 -0.083 0.000 0.998 44 E CA 0.587 56.916 56.400 -0.117 0.000 0.859 44 E CB 0.131 29.783 29.700 -0.080 0.000 0.812 44 E HN 0.129 nan 8.360 nan 0.000 0.492 45 D N 2.047 122.396 120.400 -0.086 0.000 2.749 45 D HA 0.205 4.845 4.640 -0.000 0.000 0.338 45 D C -2.504 173.763 176.300 -0.054 0.000 1.236 45 D CA -2.524 51.444 54.000 -0.054 0.000 0.845 45 D CB 0.809 41.584 40.800 -0.041 0.000 1.080 45 D HN -0.070 nan 8.370 nan 0.000 0.497 46 P HA 0.076 nan 4.420 nan 0.000 0.272 46 P C -0.125 177.150 177.300 -0.042 0.000 1.230 46 P CA -0.419 62.662 63.100 -0.031 0.000 0.788 46 P CB 0.915 32.626 31.700 0.018 0.000 0.949 47 N N 1.394 120.028 118.700 -0.111 0.000 2.470 47 N HA 0.137 4.877 4.740 -0.000 0.000 0.268 47 N C -0.166 175.378 175.510 0.058 0.000 1.136 47 N CA -0.074 52.938 53.050 -0.062 0.000 0.961 47 N CB 0.304 38.688 38.487 -0.172 0.000 1.067 47 N HN 0.347 nan 8.380 nan 0.000 0.468 48 L N 2.780 124.044 121.223 0.068 0.000 2.268 48 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 48 L C -0.069 176.869 176.870 0.114 0.000 1.064 48 L CA -0.667 54.227 54.840 0.090 0.000 0.824 48 L CB 0.870 42.965 42.059 0.061 0.000 1.202 48 L HN 0.091 nan 8.230 nan 0.000 0.433 49 V N 5.779 125.779 119.914 0.142 0.000 2.334 49 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 49 V C -1.995 174.162 176.094 0.105 0.000 1.040 49 V CA -1.648 60.728 62.300 0.126 0.000 0.866 49 V CB 0.913 32.819 31.823 0.138 0.000 1.019 49 V HN 0.550 nan 8.190 nan 0.000 0.468 50 P HA 0.300 nan 4.420 nan 0.000 0.271 50 P C -0.435 176.917 177.300 0.087 0.000 1.218 50 P CA 0.145 63.324 63.100 0.131 0.000 0.780 50 P CB 0.906 32.726 31.700 0.200 0.000 0.901 51 S N 1.716 117.482 115.700 0.110 0.000 2.537 51 S HA 0.390 4.860 4.470 -0.000 0.000 0.271 51 S C -0.093 174.578 174.600 0.117 0.000 1.148 51 S CA -0.613 57.612 58.200 0.042 0.000 0.868 51 S CB 0.597 63.828 63.200 0.051 0.000 1.115 51 S HN 0.388 nan 8.310 nan 0.000 0.461 52 I N 3.077 123.660 120.570 0.022 0.000 3.875 52 I HA 0.229 4.399 4.170 -0.000 0.000 0.329 52 I C -0.017 176.162 176.117 0.103 0.000 1.295 52 I CA 0.641 62.013 61.300 0.120 0.000 1.129 52 I CB -0.261 37.737 38.000 -0.003 0.000 1.008 52 I HN 0.741 nan 8.210 nan 0.000 0.413 53 T N -1.284 113.256 114.554 -0.024 0.000 2.564 53 T HA 0.203 4.553 4.350 -0.000 0.000 0.265 53 T C 0.310 174.832 174.700 -0.297 0.000 0.908 53 T CA -0.469 61.513 62.100 -0.198 0.000 1.166 53 T CB 0.609 69.419 68.868 -0.097 0.000 1.497 53 T HN 0.181 nan 8.240 nan 0.000 0.484 54 N N 0.448 119.021 118.700 -0.212 0.000 2.203 54 N HA 0.243 4.983 4.740 -0.000 0.000 0.207 54 N C -0.388 175.103 175.510 -0.031 0.000 1.130 54 N CA -0.591 52.382 53.050 -0.127 0.000 0.861 54 N CB 0.118 38.538 38.487 -0.111 0.000 1.005 54 N HN 0.586 nan 8.380 nan 0.000 0.507 55 K N -0.910 119.467 120.400 -0.039 0.000 2.578 55 K HA 0.463 4.783 4.320 -0.000 0.000 0.269 55 K C -1.586 175.120 176.600 0.177 0.000 0.941 55 K CA -0.984 55.285 56.287 -0.029 0.000 0.847 55 K CB 2.061 34.373 32.500 -0.313 0.000 1.397 55 K HN -0.009 nan 8.250 nan 0.000 0.422 56 R N 2.386 123.031 120.500 0.243 0.000 2.604 56 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 56 R C -1.231 175.010 176.300 -0.098 0.000 1.052 56 R CA -0.751 55.433 56.100 0.141 0.000 0.902 56 R CB 1.568 31.874 30.300 0.010 0.000 1.233 56 R HN 0.774 nan 8.270 nan 0.000 0.455 57 I N 3.553 123.812 120.570 -0.518 0.000 2.556 57 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 57 I C -0.052 175.778 176.117 -0.477 0.000 1.114 57 I CA -0.217 60.640 61.300 -0.740 0.000 1.418 57 I CB 1.341 38.766 38.000 -0.958 0.000 1.394 57 I HN 0.206 nan 8.210 nan 0.000 0.552 58 V N 5.490 124.987 119.914 -0.696 0.000 2.483 58 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 58 V C 0.478 176.128 176.094 -0.740 0.000 1.035 58 V CA -0.472 61.342 62.300 -0.811 0.000 0.896 58 V CB 1.740 32.756 31.823 -1.344 0.000 0.986 58 V HN 0.887 nan 8.190 nan 0.000 0.447 59 G N 2.296 110.763 108.800 -0.556 0.000 2.487 59 G HA2 0.484 4.444 3.960 -0.000 0.000 0.314 59 G HA3 0.484 4.444 3.960 -0.000 0.000 0.314 59 G C -0.884 173.620 174.900 -0.659 0.000 1.267 59 G CA -0.330 44.207 45.100 -0.939 0.000 0.937 59 G HN 0.823 nan 8.290 nan 0.000 0.481 60 C N 4.779 123.766 119.300 -0.522 0.000 2.298 60 C HA 0.604 5.064 4.460 -0.000 0.000 0.323 60 C C 0.366 175.226 174.990 -0.217 0.000 1.284 60 C CA -0.916 57.973 59.018 -0.215 0.000 1.577 60 C CB -0.896 26.870 27.740 0.044 0.000 2.249 60 C HN 0.602 nan 8.230 nan 0.000 0.497 61 I N 7.917 128.396 120.570 -0.153 0.000 2.241 61 I HA 0.137 4.307 4.170 -0.000 0.000 0.294 61 I C 1.424 177.509 176.117 -0.052 0.000 1.145 61 I CA -0.334 60.891 61.300 -0.125 0.000 1.261 61 I CB 0.268 38.207 38.000 -0.102 0.000 1.475 61 I HN 0.807 nan 8.210 nan 0.000 0.533 62 C N 3.517 122.792 119.300 -0.043 0.000 2.376 62 C HA -0.182 4.278 4.460 -0.000 0.000 0.275 62 C C 1.161 176.145 174.990 -0.010 0.000 1.200 62 C CA 0.934 59.946 59.018 -0.011 0.000 1.756 62 C CB -1.161 26.571 27.740 -0.014 0.000 2.050 62 C HN 0.644 nan 8.230 nan 0.000 0.460 63 E N -1.049 119.140 120.200 -0.019 0.000 2.266 63 E HA 0.204 4.554 4.350 -0.000 0.000 0.268 63 E C 0.370 176.960 176.600 -0.017 0.000 0.879 63 E CA -0.394 55.997 56.400 -0.014 0.000 0.762 63 E CB 1.360 31.053 29.700 -0.012 0.000 1.199 63 E HN 0.248 nan 8.360 nan 0.000 0.422 64 E N 1.728 121.921 120.200 -0.012 0.000 2.240 64 E HA -0.323 4.027 4.350 -0.000 0.000 0.236 64 E C 0.106 176.698 176.600 -0.013 0.000 1.085 64 E CA 1.891 58.284 56.400 -0.011 0.000 0.979 64 E CB 0.108 29.804 29.700 -0.007 0.000 0.845 64 E HN 0.429 nan 8.360 nan 0.000 0.483 65 D N 0.561 120.954 120.400 -0.012 0.000 2.722 65 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 65 D C -0.796 175.496 176.300 -0.013 0.000 1.249 65 D CA -0.100 53.894 54.000 -0.010 0.000 0.830 65 D CB -0.309 40.487 40.800 -0.006 0.000 1.025 65 D HN 0.054 nan 8.370 nan 0.000 0.486 66 N N -0.155 118.533 118.700 -0.020 0.000 2.520 66 N HA 0.028 4.768 4.740 -0.000 0.000 0.273 66 N C 1.256 176.752 175.510 -0.023 0.000 1.155 66 N CA 0.020 53.056 53.050 -0.024 0.000 0.967 66 N CB 1.223 39.688 38.487 -0.036 0.000 1.092 66 N HN -0.092 nan 8.380 nan 0.000 0.457 67 S N -0.997 114.694 115.700 -0.014 0.000 2.503 67 S HA 0.051 4.521 4.470 -0.000 0.000 0.217 67 S C 0.357 174.955 174.600 -0.003 0.000 0.999 67 S CA 0.013 58.210 58.200 -0.005 0.000 0.914 67 S CB -0.104 63.098 63.200 0.004 0.000 0.782 67 S HN 0.504 nan 8.310 nan 0.000 0.520 68 T N 2.093 116.636 114.554 -0.018 0.000 2.779 68 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 68 T C -0.412 174.228 174.700 -0.099 0.000 0.987 68 T CA -0.670 61.418 62.100 -0.020 0.000 0.966 68 T CB 1.878 70.745 68.868 -0.001 0.000 0.933 68 T HN 0.010 nan 8.240 nan 0.000 0.442 69 V N 4.074 123.883 119.914 -0.175 0.000 2.607 69 V HA 0.316 4.436 4.120 -0.000 0.000 0.289 69 V C 0.207 175.940 176.094 -0.602 0.000 1.053 69 V CA -0.961 61.043 62.300 -0.494 0.000 0.996 69 V CB 1.031 32.354 31.823 -0.834 0.000 0.995 69 V HN 0.752 nan 8.190 nan 0.000 0.476 70 I N 3.725 123.987 120.570 -0.513 0.000 2.304 70 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 70 I C -0.397 175.522 176.117 -0.329 0.000 1.018 70 I CA -0.375 60.769 61.300 -0.259 0.000 1.260 70 I CB 0.778 38.746 38.000 -0.052 0.000 1.390 70 I HN 0.668 nan 8.210 nan 0.000 0.475 71 W N 8.264 129.581 121.300 0.028 0.000 2.551 71 W HA 0.629 5.289 4.660 -0.000 0.000 0.330 71 W C -0.306 176.239 176.519 0.044 0.000 1.063 71 W CA -0.561 56.723 57.345 -0.102 0.000 1.222 71 W CB 1.367 30.728 29.460 -0.164 0.000 1.349 71 W HN 0.369 nan 8.180 nan 0.000 0.536 72 F N -0.610 119.367 119.950 0.044 0.000 2.746 72 F HA 0.470 4.997 4.527 -0.000 0.000 0.311 72 F C -1.539 174.219 175.800 -0.070 0.000 1.135 72 F CA -2.463 55.537 58.000 0.000 0.000 0.954 72 F CB 0.475 39.494 39.000 0.033 0.000 1.276 72 F HN 0.302 nan 8.300 nan 0.000 0.440 73 W N 3.596 124.976 121.300 0.133 0.000 2.287 73 W HA 0.580 5.240 4.660 -0.000 0.000 0.313 73 W C -0.536 176.000 176.519 0.029 0.000 1.267 73 W CA -0.570 56.741 57.345 -0.057 0.000 1.201 73 W CB 1.304 30.689 29.460 -0.124 0.000 1.196 73 W HN 0.521 nan 8.180 nan 0.000 0.536 74 L N 5.661 126.982 121.223 0.164 0.000 2.272 74 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 74 L C 0.048 176.958 176.870 0.067 0.000 1.032 74 L CA -0.551 54.411 54.840 0.203 0.000 0.810 74 L CB 0.382 42.519 42.059 0.130 0.000 1.205 74 L HN 0.448 nan 8.230 nan 0.000 0.422 75 H N 3.630 122.821 119.070 0.202 0.000 2.544 75 H HA 0.203 4.759 4.556 -0.000 0.000 0.342 75 H C -0.554 174.836 175.328 0.104 0.000 1.185 75 H CA -0.768 55.353 56.048 0.123 0.000 1.264 75 H CB 1.915 31.724 29.762 0.079 0.000 1.607 75 H HN 0.442 nan 8.280 nan 0.000 0.550 76 K N 0.904 121.428 120.400 0.207 0.000 2.447 76 K HA 0.254 4.574 4.320 -0.000 0.000 0.281 76 K C 0.197 176.878 176.600 0.134 0.000 1.031 76 K CA 0.603 56.975 56.287 0.141 0.000 1.019 76 K CB 0.085 32.642 32.500 0.096 0.000 0.918 76 K HN 0.916 nan 8.250 nan 0.000 0.476 77 G N 2.983 111.855 108.800 0.121 0.000 2.292 77 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.194 77 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.194 77 G C -1.300 173.660 174.900 0.101 0.000 1.329 77 G CA -0.792 44.367 45.100 0.098 0.000 1.100 77 G HN 0.530 nan 8.290 nan 0.000 0.470 78 E N 0.695 120.951 120.200 0.093 0.000 2.392 78 E HA 0.508 4.858 4.350 -0.000 0.000 0.259 78 E C 0.853 177.532 176.600 0.130 0.000 1.108 78 E CA 0.336 56.792 56.400 0.093 0.000 0.916 78 E CB 1.264 31.010 29.700 0.076 0.000 0.989 78 E HN 0.999 nan 8.360 nan 0.000 0.432 79 A N 2.993 125.894 122.820 0.135 0.000 2.548 79 A HA -0.014 4.306 4.320 -0.000 0.000 0.247 79 A C 0.200 177.919 177.584 0.226 0.000 1.067 79 A CA 0.421 52.573 52.037 0.192 0.000 0.757 79 A CB 0.008 19.118 19.000 0.184 0.000 0.996 79 A HN 0.482 nan 8.150 nan 0.000 0.504 80 Q N 1.072 121.018 119.800 0.245 0.000 2.215 80 Q HA 0.567 4.907 4.340 -0.000 0.000 0.256 80 Q C -0.450 175.631 176.000 0.136 0.000 0.972 80 Q CA -0.617 55.297 55.803 0.184 0.000 0.889 80 Q CB 1.761 30.630 28.738 0.218 0.000 1.281 80 Q HN 0.795 nan 8.270 nan 0.000 0.456 81 R N -0.091 120.375 120.500 -0.057 0.000 2.732 81 R HA 0.428 4.768 4.340 -0.000 0.000 0.278 81 R C -0.778 175.331 176.300 -0.318 0.000 0.976 81 R CA -0.793 55.191 56.100 -0.193 0.000 0.963 81 R CB 1.429 31.527 30.300 -0.336 0.000 1.150 81 R HN 0.636 nan 8.270 nan 0.000 0.478 82 C N 3.656 122.843 119.300 -0.188 0.000 2.648 82 C HA 0.152 4.612 4.460 -0.000 0.000 0.415 82 C C -1.052 173.761 174.990 -0.295 0.000 1.366 82 C CA -1.488 57.337 59.018 -0.322 0.000 1.756 82 C CB -0.072 27.730 27.740 0.103 0.000 2.549 82 C HN 0.668 nan 8.230 nan 0.000 0.597 83 P HA -0.118 nan 4.420 nan 0.000 0.220 83 P C 1.534 178.771 177.300 -0.105 0.000 1.144 83 P CA 1.689 64.671 63.100 -0.197 0.000 0.800 83 P CB 0.174 31.779 31.700 -0.157 0.000 0.772 84 S N -1.587 114.065 115.700 -0.081 0.000 2.460 84 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 84 S C 1.733 176.309 174.600 -0.040 0.000 1.057 84 S CA 0.876 59.049 58.200 -0.045 0.000 0.948 84 S CB -0.699 62.484 63.200 -0.028 0.000 0.822 84 S HN 0.340 nan 8.310 nan 0.000 0.512 85 C N -0.131 119.147 119.300 -0.037 0.000 3.336 85 C HA 0.749 5.209 4.460 -0.000 0.000 0.291 85 C C 1.883 176.842 174.990 -0.052 0.000 1.363 85 C CA 0.044 59.044 59.018 -0.030 0.000 1.737 85 C CB -0.499 27.237 27.740 -0.007 0.000 2.274 85 C HN 0.822 nan 8.230 nan 0.000 0.663 86 G N 1.353 110.097 108.800 -0.092 0.000 2.189 86 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 86 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 86 G C 0.168 174.920 174.900 -0.247 0.000 0.975 86 G CA 0.776 45.776 45.100 -0.167 0.000 0.644 86 G HN 0.666 nan 8.290 nan 0.000 0.537 87 T N 1.181 115.664 114.554 -0.119 0.000 2.946 87 T HA 0.342 4.692 4.350 -0.000 0.000 0.311 87 T C 0.398 174.940 174.700 -0.262 0.000 1.063 87 T CA 0.455 62.471 62.100 -0.140 0.000 1.139 87 T CB 0.308 69.136 68.868 -0.066 0.000 0.994 87 T HN 0.424 nan 8.240 nan 0.000 0.547 88 H N 1.190 120.138 119.070 -0.203 0.000 2.502 88 H HA 0.477 5.033 4.556 -0.000 0.000 0.327 88 H C -0.878 174.229 175.328 -0.368 0.000 1.099 88 H CA -0.046 55.912 56.048 -0.150 0.000 1.323 88 H CB 0.545 30.257 29.762 -0.083 0.000 1.450 88 H HN 0.549 nan 8.280 nan 0.000 0.502 89 Y N 0.877 121.304 120.300 0.211 0.000 2.457 89 Y HA 0.333 4.883 4.550 -0.000 0.000 0.343 89 Y C -0.233 175.770 175.900 0.172 0.000 0.994 89 Y CA -0.960 57.249 58.100 0.181 0.000 1.031 89 Y CB 1.949 40.540 38.460 0.218 0.000 1.246 89 Y HN 0.454 nan 8.280 nan 0.000 0.449 90 K N 3.126 123.679 120.400 0.255 0.000 2.507 90 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 90 K C -1.742 174.961 176.600 0.171 0.000 0.943 90 K CA -0.843 55.559 56.287 0.192 0.000 0.794 90 K CB 1.628 34.205 32.500 0.129 0.000 1.188 90 K HN 0.668 nan 8.250 nan 0.000 0.428 91 L N 3.967 125.288 121.223 0.164 0.000 2.426 91 L HA 0.308 4.648 4.340 -0.000 0.000 0.271 91 L C -0.931 176.015 176.870 0.127 0.000 1.169 91 L CA 0.343 55.268 54.840 0.142 0.000 0.836 91 L CB 1.273 43.414 42.059 0.137 0.000 1.112 91 L HN 0.440 nan 8.230 nan 0.000 0.465 92 V N 4.672 124.661 119.914 0.125 0.000 3.114 92 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 92 V C -2.349 173.828 176.094 0.139 0.000 1.168 92 V CA -1.276 61.091 62.300 0.112 0.000 1.015 92 V CB 2.368 34.244 31.823 0.089 0.000 1.050 92 V HN 0.741 nan 8.190 nan 0.000 0.433 93 P HA 0.308 nan 4.420 nan 0.000 0.279 93 P C -1.040 176.333 177.300 0.123 0.000 1.252 93 P CA -0.097 63.080 63.100 0.128 0.000 0.811 93 P CB 1.010 32.671 31.700 -0.066 0.000 1.035 94 H N 0.711 119.796 119.070 0.025 0.000 2.509 94 H HA 0.044 4.600 4.556 -0.000 0.000 0.360 94 H C 1.638 176.943 175.328 -0.037 0.000 1.398 94 H CA 0.344 56.386 56.048 -0.009 0.000 1.429 94 H CB 0.741 30.501 29.762 -0.004 0.000 1.611 94 H HN 0.339 nan 8.280 nan 0.000 0.606 95 Q N 0.161 119.696 119.800 -0.442 0.000 2.152 95 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 95 Q C 0.039 175.978 176.000 -0.103 0.000 0.985 95 Q CA 1.428 57.064 55.803 -0.278 0.000 0.863 95 Q CB -0.075 28.446 28.738 -0.362 0.000 0.904 95 Q HN 0.191 nan 8.270 nan 0.000 0.422 96 L N 1.767 122.981 121.223 -0.014 0.000 2.261 96 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 96 L C -0.560 176.329 176.870 0.031 0.000 1.059 96 L CA -0.434 54.425 54.840 0.032 0.000 0.816 96 L CB 0.412 42.521 42.059 0.083 0.000 1.191 96 L HN 0.349 nan 8.230 nan 0.000 0.431 97 A N 5.803 128.607 122.820 -0.028 0.000 2.898 97 A HA 0.163 4.483 4.320 -0.000 0.000 0.288 97 A C 0.501 178.063 177.584 -0.036 0.000 1.771 97 A CA 0.278 52.249 52.037 -0.111 0.000 1.383 97 A CB -1.282 17.654 19.000 -0.107 0.000 1.028 97 A HN 0.979 nan 8.150 nan 0.000 0.595 98 H N 0.000 119.094 119.070 0.039 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.068 56.048 0.033 0.000 1.023 98 H CB 0.000 29.779 29.762 0.028 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496