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 3ag4_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 -1.732 113.968 115.700 0.000 0.000 2.727 2 S HA 0.917 5.387 4.470 -0.000 0.000 0.278 2 S C -0.018 174.582 174.600 0.000 0.000 1.186 2 S CA 0.137 58.337 58.200 0.000 0.000 0.836 2 S CB 1.066 64.266 63.200 0.000 0.000 1.186 2 S HN 2.230 nan 8.310 nan 0.000 0.499 3 G N -1.415 107.385 108.800 0.000 0.000 2.356 3 G HA2 0.540 4.500 3.960 -0.000 0.000 0.300 3 G HA3 0.540 4.500 3.960 -0.000 0.000 0.300 3 G C -0.319 174.581 174.900 0.000 0.000 1.331 3 G CA -0.016 45.084 45.100 0.000 0.000 0.905 3 G HN 1.433 nan 8.290 nan 0.000 0.587 4 G N -2.303 106.497 108.800 0.000 0.000 3.247 4 G HA2 0.746 4.706 3.960 -0.000 0.000 0.163 4 G HA3 0.746 4.706 3.960 -0.000 0.000 0.163 4 G C 1.092 175.992 174.900 0.000 0.000 1.206 4 G CA 0.884 45.984 45.100 0.000 0.000 0.918 4 G HN 2.504 nan 8.290 nan 0.000 0.625 5 G N -2.301 106.499 108.800 0.000 0.000 2.179 5 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.220 5 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.220 5 G C -0.024 174.876 174.900 -0.000 0.000 0.990 5 G CA 0.248 45.348 45.100 0.000 0.000 0.646 5 G HN 1.235 nan 8.290 nan 0.000 0.517 6 V N 3.308 123.222 119.914 -0.000 0.000 2.370 6 V HA 0.540 4.660 4.120 -0.000 0.000 0.279 6 V C -0.810 175.284 176.094 -0.000 0.000 1.029 6 V CA -1.317 60.983 62.300 -0.001 0.000 0.870 6 V CB 1.363 33.185 31.823 -0.001 0.000 0.984 6 V HN 0.308 nan 8.190 nan 0.000 0.451 7 P HA 0.252 nan 4.420 nan 0.000 0.272 7 P C -0.151 177.149 177.300 -0.000 0.000 1.240 7 P CA -0.129 62.971 63.100 -0.000 0.000 0.791 7 P CB 0.476 32.175 31.700 -0.001 0.000 0.978 8 T N -2.766 111.788 114.554 0.000 0.000 2.927 8 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 8 T C 0.830 175.530 174.700 -0.000 0.000 0.998 8 T CA -0.618 61.482 62.100 0.000 0.000 1.019 8 T CB 0.784 69.653 68.868 0.002 0.000 1.061 8 T HN 0.193 nan 8.240 nan 0.000 0.518 9 D N 0.203 120.603 120.400 -0.000 0.000 2.149 9 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 9 D C 1.831 178.132 176.300 0.001 0.000 0.990 9 D CA 1.307 55.306 54.000 -0.001 0.000 0.839 9 D CB -0.169 40.630 40.800 -0.001 0.000 0.948 9 D HN 0.817 nan 8.370 nan 0.000 0.460 10 E N 1.380 121.581 120.200 0.003 0.000 2.110 10 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 10 E C 1.678 178.281 176.600 0.005 0.000 0.988 10 E CA 1.331 57.734 56.400 0.005 0.000 0.804 10 E CB -0.079 29.625 29.700 0.006 0.000 0.745 10 E HN 0.340 nan 8.360 nan 0.000 0.458 11 E N -0.649 119.553 120.200 0.003 0.000 2.112 11 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 11 E C 1.850 178.451 176.600 0.002 0.000 0.979 11 E CA 1.070 57.472 56.400 0.003 0.000 0.814 11 E CB 0.077 29.778 29.700 0.002 0.000 0.762 11 E HN 0.305 nan 8.360 nan 0.000 0.460 12 Q N -0.258 119.543 119.800 0.000 0.000 2.210 12 Q HA 0.244 4.584 4.340 -0.000 0.000 0.252 12 Q C 0.000 175.998 176.000 -0.004 0.000 0.811 12 Q CA -0.032 55.770 55.803 -0.001 0.000 0.953 12 Q CB 0.761 29.497 28.738 -0.002 0.000 1.136 12 Q HN 0.114 nan 8.270 nan 0.000 0.491 13 A N 0.592 123.409 122.820 -0.004 0.000 2.507 13 A HA 0.354 4.674 4.320 -0.000 0.000 0.235 13 A C 0.175 177.754 177.584 -0.008 0.000 1.070 13 A CA 0.914 52.946 52.037 -0.008 0.000 0.768 13 A CB 0.559 19.554 19.000 -0.008 0.000 1.011 13 A HN 0.269 nan 8.150 nan 0.000 0.502 14 T N -0.558 113.987 114.554 -0.015 0.000 2.762 14 T HA 0.625 4.975 4.350 -0.000 0.000 0.301 14 T C 0.601 175.286 174.700 -0.025 0.000 1.299 14 T CA 1.127 63.218 62.100 -0.014 0.000 1.005 14 T CB 0.611 69.473 68.868 -0.011 0.000 1.377 14 T HN 2.661 nan 8.240 nan 0.000 0.504 15 G N 1.260 110.047 108.800 -0.023 0.000 2.594 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.297 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.297 15 G C 0.833 175.694 174.900 -0.065 0.000 1.273 15 G CA 0.613 45.691 45.100 -0.037 0.000 0.974 15 G HN 1.158 nan 8.290 nan 0.000 0.552 16 L N 0.977 122.134 121.223 -0.111 0.000 2.093 16 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 16 L C 2.674 179.439 176.870 -0.176 0.000 1.085 16 L CA 2.914 57.628 54.840 -0.210 0.000 0.755 16 L CB -0.803 41.084 42.059 -0.286 0.000 0.904 16 L HN 0.830 nan 8.230 nan 0.000 0.435 17 E N -0.420 119.712 120.200 -0.113 0.000 2.070 17 E HA -0.333 4.017 4.350 -0.000 0.000 0.197 17 E C 2.423 178.992 176.600 -0.051 0.000 1.004 17 E CA 1.573 57.926 56.400 -0.079 0.000 0.805 17 E CB -0.194 29.474 29.700 -0.052 0.000 0.744 17 E HN 0.476 nan 8.360 nan 0.000 0.451 18 R N 0.380 120.858 120.500 -0.037 0.000 2.073 18 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 18 R C 2.188 178.490 176.300 0.004 0.000 1.134 18 R CA 1.987 58.080 56.100 -0.012 0.000 0.952 18 R CB -0.067 30.230 30.300 -0.004 0.000 0.850 18 R HN 0.274 nan 8.270 nan 0.000 0.433 19 E N -0.347 119.852 120.200 -0.002 0.000 2.077 19 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 19 E C 2.035 178.684 176.600 0.082 0.000 0.989 19 E CA 1.498 57.931 56.400 0.056 0.000 0.800 19 E CB -0.010 29.748 29.700 0.097 0.000 0.746 19 E HN 0.164 nan 8.360 nan 0.000 0.452 20 V N 1.640 121.563 119.914 0.015 0.000 2.287 20 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 20 V C 2.403 178.528 176.094 0.052 0.000 1.053 20 V CA 1.929 64.264 62.300 0.058 0.000 1.027 20 V CB -0.403 31.412 31.823 -0.014 0.000 0.646 20 V HN 0.346 nan 8.190 nan 0.000 0.447 21 M N -0.912 118.703 119.600 0.024 0.000 2.159 21 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 21 M C 2.046 178.366 176.300 0.034 0.000 1.063 21 M CA 1.936 57.250 55.300 0.023 0.000 1.110 21 M CB -0.097 32.510 32.600 0.011 0.000 1.374 21 M HN 0.281 nan 8.290 nan 0.000 0.411 22 L N -0.423 120.825 121.223 0.042 0.000 2.044 22 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 22 L C 2.765 179.668 176.870 0.054 0.000 1.075 22 L CA 0.959 55.826 54.840 0.046 0.000 0.747 22 L CB -0.977 41.113 42.059 0.051 0.000 0.903 22 L HN 0.338 nan 8.230 nan 0.000 0.435 23 A N 0.430 123.293 122.820 0.072 0.000 1.873 23 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 23 A C 2.533 180.148 177.584 0.053 0.000 1.193 23 A CA 2.148 54.226 52.037 0.069 0.000 0.629 23 A CB -0.942 18.114 19.000 0.093 0.000 0.826 23 A HN 0.410 nan 8.150 nan 0.000 0.447 24 A N -0.764 122.088 122.820 0.052 0.000 1.940 24 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 24 A C 2.236 179.839 177.584 0.031 0.000 1.176 24 A CA 1.881 53.942 52.037 0.039 0.000 0.631 24 A CB -0.525 18.496 19.000 0.036 0.000 0.814 24 A HN 0.566 nan 8.150 nan 0.000 0.446 25 R N -0.118 120.401 120.500 0.031 0.000 2.091 25 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 25 R C 1.541 177.855 176.300 0.025 0.000 1.136 25 R CA 1.837 57.952 56.100 0.025 0.000 0.959 25 R CB -0.182 30.134 30.300 0.026 0.000 0.856 25 R HN 0.510 nan 8.270 nan 0.000 0.437 26 K N -0.959 119.459 120.400 0.030 0.000 2.525 26 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 26 K C 0.691 177.306 176.600 0.024 0.000 1.029 26 K CA 0.541 56.845 56.287 0.028 0.000 1.029 26 K CB 0.493 33.015 32.500 0.035 0.000 0.814 26 K HN 0.439 nan 8.250 nan 0.000 0.503 27 G N 1.868 110.682 108.800 0.023 0.000 2.198 27 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 27 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 27 G C -0.315 174.597 174.900 0.020 0.000 1.025 27 G CA 0.223 45.334 45.100 0.020 0.000 0.769 27 G HN 0.371 nan 8.290 nan 0.000 0.507 28 Q N -0.802 119.012 119.800 0.023 0.000 2.215 28 Q HA 0.596 4.936 4.340 -0.000 0.000 0.256 28 Q C -0.535 175.475 176.000 0.017 0.000 0.972 28 Q CA -0.631 55.182 55.803 0.016 0.000 0.889 28 Q CB 1.452 30.200 28.738 0.017 0.000 1.281 28 Q HN 0.140 nan 8.270 nan 0.000 0.456 29 D N 0.540 120.939 120.400 -0.001 0.000 2.772 29 D HA 0.210 4.850 4.640 -0.000 0.000 0.326 29 D C -1.941 174.330 176.300 -0.048 0.000 1.207 29 D CA -1.618 52.384 54.000 0.003 0.000 0.777 29 D CB 0.766 41.571 40.800 0.009 0.000 1.169 29 D HN 0.252 nan 8.370 nan 0.000 0.506 30 P HA -0.073 nan 4.420 nan 0.000 0.223 30 P C 0.543 177.553 177.300 -0.484 0.000 1.151 30 P CA 0.684 63.590 63.100 -0.323 0.000 0.787 30 P CB 0.088 31.521 31.700 -0.445 0.000 0.788 31 Y N -0.640 119.648 120.300 -0.019 0.000 2.555 31 Y HA 0.245 4.795 4.550 -0.000 0.000 0.259 31 Y C 0.686 176.576 175.900 -0.017 0.000 1.179 31 Y CA -0.408 57.680 58.100 -0.020 0.000 1.230 31 Y CB -0.310 38.140 38.460 -0.017 0.000 1.146 31 Y HN -0.108 nan 8.280 nan 0.000 0.526 32 N N 0.617 119.343 118.700 0.043 0.000 2.758 32 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 32 N C 0.679 176.214 175.510 0.042 0.000 1.076 32 N CA 0.769 53.834 53.050 0.024 0.000 0.696 32 N CB -1.323 37.171 38.487 0.012 0.000 0.979 32 N HN 0.466 nan 8.380 nan 0.000 0.550 33 I N -0.176 120.427 120.570 0.054 0.000 2.617 33 I HA -0.068 4.102 4.170 -0.000 0.000 0.256 33 I C 1.152 177.286 176.117 0.027 0.000 1.167 33 I CA 1.019 62.345 61.300 0.043 0.000 1.469 33 I CB 0.144 38.175 38.000 0.050 0.000 1.098 33 I HN 0.132 nan 8.210 nan 0.000 0.436 34 L N 0.240 121.477 121.223 0.023 0.000 2.334 34 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 34 L C 0.171 177.049 176.870 0.013 0.000 1.018 34 L CA -0.899 53.951 54.840 0.016 0.000 0.811 34 L CB 1.295 43.363 42.059 0.015 0.000 1.271 34 L HN -0.082 nan 8.230 nan 0.000 0.443 35 A N 2.565 125.391 122.820 0.011 0.000 2.354 35 A HA 0.570 4.890 4.320 -0.000 0.000 0.281 35 A C -2.157 175.433 177.584 0.010 0.000 1.174 35 A CA -1.159 50.883 52.037 0.009 0.000 0.828 35 A CB -0.553 18.451 19.000 0.006 0.000 1.099 35 A HN 0.452 nan 8.150 nan 0.000 0.516 36 P HA 0.254 nan 4.420 nan 0.000 0.271 36 P C -0.711 176.600 177.300 0.017 0.000 1.216 36 P CA -0.251 62.859 63.100 0.017 0.000 0.776 36 P CB 0.518 32.233 31.700 0.025 0.000 0.881 37 K N 1.410 121.818 120.400 0.013 0.000 2.234 37 K HA 0.533 4.853 4.320 -0.000 0.000 0.282 37 K C 0.179 176.783 176.600 0.008 0.000 1.039 37 K CA -0.472 55.821 56.287 0.009 0.000 0.928 37 K CB 0.554 33.056 32.500 0.004 0.000 1.039 37 K HN 0.554 nan 8.250 nan 0.000 0.470 38 A N 2.454 125.276 122.820 0.004 0.000 2.462 38 A HA 0.283 4.603 4.320 -0.000 0.000 0.243 38 A C 0.695 178.264 177.584 -0.025 0.000 1.076 38 A CA -0.032 51.999 52.037 -0.010 0.000 0.773 38 A CB -0.322 18.670 19.000 -0.014 0.000 1.010 38 A HN 0.838 nan 8.150 nan 0.000 0.493 39 T N -0.512 114.015 114.554 -0.044 0.000 2.801 39 T HA 0.269 4.619 4.350 -0.000 0.000 0.324 39 T C 1.459 176.127 174.700 -0.053 0.000 1.088 39 T CA 0.289 62.362 62.100 -0.045 0.000 0.975 39 T CB -0.044 68.793 68.868 -0.052 0.000 1.316 39 T HN 1.214 nan 8.240 nan 0.000 0.533 40 S N -1.129 114.541 115.700 -0.050 0.000 2.515 40 S HA 0.235 4.705 4.470 -0.000 0.000 0.231 40 S C 1.971 176.536 174.600 -0.059 0.000 0.987 40 S CA 0.425 58.597 58.200 -0.047 0.000 0.936 40 S CB -1.230 61.946 63.200 -0.040 0.000 0.766 40 S HN 2.033 nan 8.310 nan 0.000 0.528 41 G N 1.733 110.481 108.800 -0.087 0.000 2.155 41 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 41 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 41 G C 0.261 175.161 174.900 -0.001 0.000 0.983 41 G CA 0.619 45.663 45.100 -0.094 0.000 0.676 41 G HN 1.174 nan 8.290 nan 0.000 0.528 42 T N -2.373 112.128 114.554 -0.088 0.000 2.788 42 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 42 T C 1.579 175.935 174.700 -0.573 0.000 1.007 42 T CA 0.571 62.545 62.100 -0.209 0.000 1.005 42 T CB 1.496 70.277 68.868 -0.145 0.000 1.012 42 T HN 0.486 nan 8.240 nan 0.000 0.530 43 K N 0.444 120.246 120.400 -0.997 0.000 2.127 43 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 43 K C 1.581 177.988 176.600 -0.322 0.000 1.047 43 K CA 2.144 57.946 56.287 -0.810 0.000 0.927 43 K CB -0.199 32.023 32.500 -0.464 0.000 0.716 43 K HN 0.720 nan 8.250 nan 0.000 0.450 44 E N 0.295 120.363 120.200 -0.220 0.000 2.250 44 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 44 E C 0.058 176.601 176.600 -0.095 0.000 0.986 44 E CA 0.886 57.215 56.400 -0.118 0.000 0.849 44 E CB 0.246 29.896 29.700 -0.083 0.000 0.797 44 E HN 0.303 nan 8.360 nan 0.000 0.482 45 D N 0.624 120.956 120.400 -0.113 0.000 2.749 45 D HA 0.123 4.763 4.640 -0.000 0.000 0.338 45 D C -2.642 173.608 176.300 -0.083 0.000 1.236 45 D CA -2.603 51.350 54.000 -0.078 0.000 0.845 45 D CB 0.493 41.253 40.800 -0.067 0.000 1.080 45 D HN -0.100 nan 8.370 nan 0.000 0.497 46 P HA 0.166 nan 4.420 nan 0.000 0.276 46 P C -0.181 177.083 177.300 -0.060 0.000 1.244 46 P CA -0.554 62.515 63.100 -0.050 0.000 0.801 46 P CB 0.921 32.634 31.700 0.022 0.000 1.006 47 N N 1.251 119.863 118.700 -0.147 0.000 2.492 47 N HA 0.091 4.831 4.740 -0.000 0.000 0.262 47 N C -0.391 175.148 175.510 0.049 0.000 1.202 47 N CA -0.005 52.990 53.050 -0.091 0.000 0.926 47 N CB 0.074 38.430 38.487 -0.219 0.000 1.078 47 N HN 0.294 nan 8.380 nan 0.000 0.454 48 L N 3.049 124.308 121.223 0.060 0.000 2.255 48 L HA 0.274 4.614 4.340 -0.000 0.000 0.289 48 L C -0.147 176.779 176.870 0.093 0.000 1.046 48 L CA -0.564 54.323 54.840 0.078 0.000 0.816 48 L CB 1.083 43.170 42.059 0.047 0.000 1.197 48 L HN 0.199 nan 8.230 nan 0.000 0.427 49 V N 6.843 126.827 119.914 0.116 0.000 2.304 49 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 49 V C -1.931 174.193 176.094 0.050 0.000 1.036 49 V CA -1.517 60.838 62.300 0.092 0.000 0.840 49 V CB 1.100 32.989 31.823 0.110 0.000 1.036 49 V HN 0.587 nan 8.190 nan 0.000 0.466 50 P HA 0.298 nan 4.420 nan 0.000 0.274 50 P C -0.433 176.853 177.300 -0.022 0.000 1.231 50 P CA -0.038 63.063 63.100 0.002 0.000 0.790 50 P CB 1.267 32.956 31.700 -0.019 0.000 0.951 51 S N 0.675 116.352 115.700 -0.038 0.000 2.541 51 S HA 0.372 4.842 4.470 -0.000 0.000 0.271 51 S C 0.987 175.450 174.600 -0.229 0.000 1.133 51 S CA -0.859 57.293 58.200 -0.081 0.000 0.876 51 S CB 0.577 63.771 63.200 -0.010 0.000 1.105 51 S HN 0.429 nan 8.310 nan 0.000 0.470 52 I N 1.545 121.893 120.570 -0.369 0.000 3.176 52 I HA 0.169 4.339 4.170 -0.000 0.000 0.275 52 I C 0.620 176.491 176.117 -0.411 0.000 1.298 52 I CA 0.506 61.303 61.300 -0.838 0.000 1.445 52 I CB -0.867 36.853 38.000 -0.466 0.000 1.075 52 I HN 0.563 nan 8.210 nan 0.000 0.482 53 T N -2.322 112.195 114.554 -0.061 0.000 2.551 53 T HA 0.298 4.648 4.350 -0.000 0.000 0.249 53 T C 0.765 175.536 174.700 0.117 0.000 0.851 53 T CA -0.570 61.596 62.100 0.111 0.000 1.149 53 T CB 0.355 69.264 68.868 0.068 0.000 1.456 53 T HN -0.058 nan 8.240 nan 0.000 0.514 54 N N 1.617 120.370 118.700 0.089 0.000 2.331 54 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 54 N C 0.134 175.686 175.510 0.071 0.000 1.019 54 N CA 0.899 53.996 53.050 0.079 0.000 0.881 54 N CB -0.119 38.395 38.487 0.046 0.000 0.972 54 N HN 0.618 nan 8.380 nan 0.000 0.435 55 K N -0.860 119.566 120.400 0.043 0.000 2.568 55 K HA 0.510 4.830 4.320 -0.000 0.000 0.273 55 K C -1.106 175.618 176.600 0.208 0.000 0.951 55 K CA -0.900 55.393 56.287 0.009 0.000 0.854 55 K CB 2.607 34.947 32.500 -0.266 0.000 1.424 55 K HN -0.195 nan 8.250 nan 0.000 0.427 56 R N 2.143 122.783 120.500 0.233 0.000 2.668 56 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 56 R C -1.228 175.017 176.300 -0.093 0.000 1.019 56 R CA -0.743 55.440 56.100 0.139 0.000 0.894 56 R CB 1.624 31.932 30.300 0.013 0.000 1.228 56 R HN 0.765 nan 8.270 nan 0.000 0.460 57 I N 3.712 123.997 120.570 -0.475 0.000 2.471 57 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 57 I C -0.136 175.713 176.117 -0.447 0.000 1.079 57 I CA -0.372 60.512 61.300 -0.692 0.000 1.398 57 I CB 1.366 38.828 38.000 -0.898 0.000 1.403 57 I HN 0.232 nan 8.210 nan 0.000 0.530 58 V N 5.772 125.292 119.914 -0.657 0.000 2.483 58 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 58 V C 0.589 176.254 176.094 -0.714 0.000 1.035 58 V CA -0.471 61.358 62.300 -0.786 0.000 0.896 58 V CB 1.666 32.685 31.823 -1.339 0.000 0.986 58 V HN 0.890 nan 8.190 nan 0.000 0.447 59 G N 2.175 110.622 108.800 -0.588 0.000 2.379 59 G HA2 0.502 4.462 3.960 -0.000 0.000 0.327 59 G HA3 0.502 4.462 3.960 -0.000 0.000 0.327 59 G C -0.926 173.547 174.900 -0.712 0.000 1.145 59 G CA -0.354 44.103 45.100 -1.071 0.000 0.905 59 G HN 0.835 nan 8.290 nan 0.000 0.466 60 C N 4.068 123.043 119.300 -0.542 0.000 2.345 60 C HA 0.646 5.106 4.460 -0.000 0.000 0.323 60 C C 0.114 174.981 174.990 -0.205 0.000 1.276 60 C CA -0.915 57.983 59.018 -0.200 0.000 1.543 60 C CB -0.673 27.120 27.740 0.089 0.000 2.211 60 C HN 0.586 nan 8.230 nan 0.000 0.493 61 I N 7.567 128.053 120.570 -0.139 0.000 2.282 61 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 61 I C 1.213 177.308 176.117 -0.037 0.000 1.090 61 I CA -0.325 60.909 61.300 -0.110 0.000 1.231 61 I CB 0.584 38.526 38.000 -0.096 0.000 1.434 61 I HN 0.786 nan 8.210 nan 0.000 0.487 62 C N 3.639 122.924 119.300 -0.025 0.000 2.413 62 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 62 C C 1.169 176.159 174.990 0.000 0.000 1.236 62 C CA 0.673 59.694 59.018 0.004 0.000 1.735 62 C CB -1.023 26.717 27.740 0.001 0.000 2.031 62 C HN 0.646 nan 8.230 nan 0.000 0.474 63 E N -0.251 119.943 120.200 -0.010 0.000 2.288 63 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 63 E C -0.764 175.828 176.600 -0.013 0.000 0.885 63 E CA -0.542 55.853 56.400 -0.008 0.000 0.767 63 E CB 1.146 30.842 29.700 -0.007 0.000 1.220 63 E HN 0.300 nan 8.360 nan 0.000 0.427 64 E N 1.498 121.692 120.200 -0.010 0.000 2.529 64 E HA -0.150 4.200 4.350 -0.000 0.000 0.259 64 E C -0.626 175.967 176.600 -0.011 0.000 0.966 64 E CA 0.837 57.231 56.400 -0.010 0.000 0.937 64 E CB 0.192 29.888 29.700 -0.007 0.000 0.923 64 E HN 0.489 nan 8.360 nan 0.000 0.468 65 D N 1.178 121.571 120.400 -0.012 0.000 2.748 65 D HA -0.183 4.457 4.640 -0.000 0.000 0.189 65 D C -0.490 175.803 176.300 -0.011 0.000 0.982 65 D CA 0.746 54.740 54.000 -0.010 0.000 1.017 65 D CB -1.175 39.621 40.800 -0.006 0.000 1.076 65 D HN 0.460 nan 8.370 nan 0.000 0.446 66 N N 0.341 119.031 118.700 -0.016 0.000 2.219 66 N HA 0.040 4.780 4.740 -0.000 0.000 0.263 66 N C 1.245 176.743 175.510 -0.019 0.000 1.269 66 N CA 1.099 54.138 53.050 -0.019 0.000 0.831 66 N CB 0.644 39.114 38.487 -0.030 0.000 1.059 66 N HN 0.319 nan 8.380 nan 0.000 0.475 67 S N -0.397 115.297 115.700 -0.010 0.000 2.501 67 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 67 S C 0.601 175.200 174.600 -0.000 0.000 0.997 67 S CA 0.066 58.265 58.200 -0.001 0.000 0.919 67 S CB 0.064 63.269 63.200 0.007 0.000 0.778 67 S HN 0.428 nan 8.310 nan 0.000 0.523 68 T N 3.178 117.725 114.554 -0.011 0.000 2.749 68 T HA 0.526 4.876 4.350 -0.000 0.000 0.295 68 T C -0.355 174.298 174.700 -0.078 0.000 0.936 68 T CA -0.410 61.682 62.100 -0.013 0.000 1.060 68 T CB 1.367 70.232 68.868 -0.005 0.000 0.904 68 T HN 0.078 nan 8.240 nan 0.000 0.500 69 V N 5.129 124.965 119.914 -0.130 0.000 2.481 69 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 69 V C 0.129 175.917 176.094 -0.510 0.000 1.042 69 V CA -0.976 61.072 62.300 -0.419 0.000 0.928 69 V CB 1.334 32.738 31.823 -0.698 0.000 0.986 69 V HN 0.710 nan 8.190 nan 0.000 0.462 70 I N 3.653 123.943 120.570 -0.467 0.000 2.321 70 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 70 I C -0.580 175.383 176.117 -0.257 0.000 0.998 70 I CA -0.461 60.714 61.300 -0.208 0.000 1.227 70 I CB 1.077 39.066 38.000 -0.018 0.000 1.368 70 I HN 0.678 nan 8.210 nan 0.000 0.466 71 W N 8.017 129.348 121.300 0.051 0.000 2.666 71 W HA 0.644 5.304 4.660 -0.000 0.000 0.334 71 W C -0.519 176.019 176.519 0.031 0.000 1.051 71 W CA -0.612 56.672 57.345 -0.102 0.000 1.224 71 W CB 1.628 30.993 29.460 -0.159 0.000 1.405 71 W HN 0.344 nan 8.180 nan 0.000 0.513 72 F N -0.554 119.419 119.950 0.038 0.000 2.708 72 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 72 F C -1.312 174.446 175.800 -0.070 0.000 1.120 72 F CA -2.418 55.587 58.000 0.009 0.000 0.978 72 F CB 0.391 39.414 39.000 0.039 0.000 1.283 72 F HN 0.290 nan 8.300 nan 0.000 0.439 73 W N 3.933 125.288 121.300 0.092 0.000 2.308 73 W HA 0.474 5.134 4.660 -0.000 0.000 0.324 73 W C -0.354 176.162 176.519 -0.005 0.000 1.387 73 W CA -0.292 57.007 57.345 -0.077 0.000 1.250 73 W CB 1.091 30.472 29.460 -0.133 0.000 1.257 73 W HN 0.559 nan 8.180 nan 0.000 0.554 74 L N 5.981 127.291 121.223 0.145 0.000 2.275 74 L HA 0.344 4.684 4.340 -0.000 0.000 0.288 74 L C -0.110 176.787 176.870 0.044 0.000 1.046 74 L CA -0.491 54.470 54.840 0.202 0.000 0.805 74 L CB 0.088 42.225 42.059 0.131 0.000 1.193 74 L HN 0.358 nan 8.230 nan 0.000 0.426 75 H N 3.467 122.667 119.070 0.217 0.000 2.483 75 H HA 0.223 4.779 4.556 -0.000 0.000 0.338 75 H C -0.417 174.986 175.328 0.124 0.000 1.152 75 H CA -0.822 55.314 56.048 0.146 0.000 1.264 75 H CB 1.381 31.204 29.762 0.101 0.000 1.510 75 H HN 0.561 nan 8.280 nan 0.000 0.530 76 K N 1.129 121.654 120.400 0.208 0.000 2.524 76 K HA 0.152 4.472 4.320 -0.000 0.000 0.279 76 K C 0.462 177.146 176.600 0.140 0.000 0.993 76 K CA 0.988 57.364 56.287 0.148 0.000 1.030 76 K CB 0.132 32.703 32.500 0.119 0.000 0.891 76 K HN 0.964 nan 8.250 nan 0.000 0.488 77 G N 2.506 111.375 108.800 0.114 0.000 2.295 77 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.195 77 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.195 77 G C -1.054 173.905 174.900 0.099 0.000 1.269 77 G CA -0.552 44.604 45.100 0.092 0.000 1.170 77 G HN 0.690 nan 8.290 nan 0.000 0.511 78 E N 0.820 121.073 120.200 0.088 0.000 2.442 78 E HA 0.441 4.791 4.350 -0.000 0.000 0.262 78 E C 1.112 177.787 176.600 0.124 0.000 1.004 78 E CA 0.181 56.635 56.400 0.091 0.000 0.928 78 E CB 0.630 30.374 29.700 0.074 0.000 0.937 78 E HN 1.137 nan 8.360 nan 0.000 0.446 79 A N 4.047 126.951 122.820 0.140 0.000 2.555 79 A HA -0.052 4.268 4.320 -0.000 0.000 0.233 79 A C -0.100 177.593 177.584 0.183 0.000 1.060 79 A CA 0.472 52.621 52.037 0.186 0.000 0.759 79 A CB 0.330 19.459 19.000 0.214 0.000 0.995 79 A HN 0.673 nan 8.150 nan 0.000 0.506 80 Q N -0.002 119.922 119.800 0.207 0.000 2.297 80 Q HA 0.617 4.957 4.340 -0.000 0.000 0.269 80 Q C -0.507 175.521 176.000 0.046 0.000 1.051 80 Q CA -0.522 55.355 55.803 0.124 0.000 0.869 80 Q CB 1.860 30.703 28.738 0.174 0.000 1.346 80 Q HN 0.775 nan 8.270 nan 0.000 0.457 81 R N -0.189 120.224 120.500 -0.144 0.000 2.711 81 R HA 0.473 4.813 4.340 -0.000 0.000 0.284 81 R C -0.880 175.215 176.300 -0.342 0.000 0.968 81 R CA -0.841 55.116 56.100 -0.238 0.000 0.924 81 R CB 1.470 31.531 30.300 -0.399 0.000 1.162 81 R HN 0.645 nan 8.270 nan 0.000 0.465 82 C N 3.879 123.074 119.300 -0.176 0.000 2.590 82 C HA 0.101 4.561 4.460 -0.000 0.000 0.411 82 C C -1.006 173.810 174.990 -0.290 0.000 1.420 82 C CA -1.322 57.523 59.018 -0.288 0.000 1.643 82 C CB -0.067 27.742 27.740 0.114 0.000 2.528 82 C HN 0.657 nan 8.230 nan 0.000 0.606 83 P HA -0.043 nan 4.420 nan 0.000 0.234 83 P C 1.273 178.513 177.300 -0.099 0.000 1.167 83 P CA 1.218 64.199 63.100 -0.197 0.000 0.763 83 P CB 0.079 31.683 31.700 -0.160 0.000 0.835 84 S N -0.825 114.833 115.700 -0.070 0.000 2.506 84 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 84 S C 1.697 176.281 174.600 -0.026 0.000 1.066 84 S CA 0.905 59.085 58.200 -0.033 0.000 0.940 84 S CB -0.624 62.568 63.200 -0.013 0.000 0.818 84 S HN 0.335 nan 8.310 nan 0.000 0.518 85 C N -0.489 118.800 119.300 -0.018 0.000 3.491 85 C HA 0.758 5.218 4.460 -0.000 0.000 0.298 85 C C 1.869 176.845 174.990 -0.022 0.000 1.424 85 C CA 0.109 59.121 59.018 -0.009 0.000 1.772 85 C CB -0.373 27.375 27.740 0.012 0.000 2.447 85 C HN 0.847 nan 8.230 nan 0.000 0.670 86 G N 1.985 110.752 108.800 -0.056 0.000 2.184 86 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 86 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 86 G C 0.252 175.065 174.900 -0.144 0.000 0.975 86 G CA 1.119 46.151 45.100 -0.114 0.000 0.642 86 G HN 1.346 nan 8.290 nan 0.000 0.536 87 T N -0.977 113.554 114.554 -0.037 0.000 2.903 87 T HA 0.435 4.785 4.350 -0.000 0.000 0.314 87 T C 0.287 174.915 174.700 -0.120 0.000 1.078 87 T CA 0.364 62.444 62.100 -0.034 0.000 1.114 87 T CB 0.962 69.790 68.868 -0.065 0.000 0.987 87 T HN 0.407 nan 8.240 nan 0.000 0.548 88 H N 0.887 119.843 119.070 -0.191 0.000 2.467 88 H HA 0.542 5.098 4.556 -0.000 0.000 0.331 88 H C -0.921 174.226 175.328 -0.300 0.000 1.120 88 H CA -0.266 55.713 56.048 -0.114 0.000 1.270 88 H CB 0.713 30.436 29.762 -0.065 0.000 1.466 88 H HN 0.678 nan 8.280 nan 0.000 0.504 89 Y N 0.501 120.921 120.300 0.200 0.000 2.477 89 Y HA 0.353 4.903 4.550 -0.000 0.000 0.347 89 Y C -0.104 175.892 175.900 0.161 0.000 0.981 89 Y CA -0.972 57.233 58.100 0.175 0.000 1.033 89 Y CB 1.962 40.548 38.460 0.209 0.000 1.245 89 Y HN 0.412 nan 8.280 nan 0.000 0.455 90 K N 3.128 123.684 120.400 0.259 0.000 2.507 90 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 90 K C -1.693 175.002 176.600 0.159 0.000 0.943 90 K CA -0.868 55.531 56.287 0.187 0.000 0.808 90 K CB 1.363 33.940 32.500 0.128 0.000 1.142 90 K HN 0.674 nan 8.250 nan 0.000 0.426 91 L N 5.184 126.498 121.223 0.151 0.000 2.410 91 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 91 L C -0.561 176.368 176.870 0.098 0.000 1.152 91 L CA 0.134 55.045 54.840 0.119 0.000 0.855 91 L CB 1.148 43.278 42.059 0.119 0.000 1.129 91 L HN 0.420 nan 8.230 nan 0.000 0.463 92 V N 3.945 123.907 119.914 0.081 0.000 2.276 92 V HA 0.497 4.617 4.120 -0.000 0.000 0.268 92 V C -2.401 173.738 176.094 0.075 0.000 1.032 92 V CA -2.143 60.201 62.300 0.072 0.000 0.810 92 V CB 0.392 32.250 31.823 0.059 0.000 1.060 92 V HN 0.673 nan 8.190 nan 0.000 0.446 93 P HA 0.184 nan 4.420 nan 0.000 0.255 93 P C -0.043 177.369 177.300 0.187 0.000 1.173 93 P CA 1.363 64.556 63.100 0.155 0.000 0.780 93 P CB -0.334 31.480 31.700 0.189 0.000 0.758 94 H N 0.976 120.051 119.070 0.008 0.000 3.043 94 H HA -0.121 4.435 4.556 -0.000 0.000 0.192 94 H C 0.627 175.947 175.328 -0.013 0.000 1.153 94 H CA 0.504 56.551 56.048 -0.003 0.000 0.940 94 H CB -0.722 29.043 29.762 0.005 0.000 1.795 94 H HN 0.387 nan 8.280 nan 0.000 0.308 95 Q N -1.139 118.926 119.800 0.442 0.000 4.207 95 Q HA -0.230 4.110 4.340 -0.000 0.000 0.257 95 Q C 1.143 177.176 176.000 0.055 0.000 2.429 95 Q CA 3.141 59.089 55.803 0.242 0.000 0.579 95 Q CB -1.545 27.261 28.738 0.114 0.000 1.095 95 Q HN 1.138 nan 8.270 nan 0.000 0.560 96 L N -1.910 119.266 121.223 -0.077 0.000 3.844 96 L HA -0.311 4.029 4.340 -0.000 0.000 0.053 96 L C -0.188 176.529 176.870 -0.256 0.000 4.173 96 L CA 2.745 57.476 54.840 -0.182 0.000 0.839 96 L CB -1.721 40.197 42.059 -0.236 0.000 3.418 96 L HN 1.063 nan 8.230 nan 0.000 0.866 97 A N -0.358 122.327 122.820 -0.224 0.000 2.290 97 A HA 0.611 4.931 4.320 -0.000 0.000 0.310 97 A C -0.437 177.000 177.584 -0.245 0.000 1.202 97 A CA 0.120 51.971 52.037 -0.310 0.000 0.837 97 A CB 0.112 19.039 19.000 -0.122 0.000 1.139 97 A HN 0.601 nan 8.150 nan 0.000 0.509 98 H N 0.000 119.089 119.070 0.032 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.064 56.048 0.027 0.000 1.023 98 H CB 0.000 29.775 29.762 0.022 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496