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 3mgp_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.629 176.600 0.048 0.000 0.988 16 K CA 0.000 56.305 56.287 0.030 0.000 0.838 16 K CB 0.000 32.514 32.500 0.023 0.000 1.064 17 R N 2.333 122.859 120.500 0.042 0.000 2.526 17 R HA -0.088 4.252 4.340 0.000 0.000 0.319 17 R C 0.677 177.024 176.300 0.078 0.000 0.888 17 R CA 0.655 56.787 56.100 0.052 0.000 1.127 17 R CB -0.488 29.827 30.300 0.026 0.000 0.888 17 R HN 0.367 nan 8.270 nan 0.000 0.410 18 H N 3.452 122.523 119.070 0.003 0.000 2.879 18 H HA 0.032 4.588 4.556 0.000 0.000 0.308 18 H C -0.182 175.147 175.328 0.003 0.000 1.017 18 H CA 1.399 57.449 56.048 0.003 0.000 1.176 18 H CB 0.106 29.870 29.762 0.003 0.000 1.562 18 H HN 0.506 nan 8.280 nan 0.000 0.765 19 R N 0.263 120.444 120.500 -0.531 0.000 2.362 19 R HA -0.142 4.198 4.340 0.000 0.000 0.325 19 R C -0.961 175.010 176.300 -0.548 0.000 1.082 19 R CA 0.628 56.447 56.100 -0.468 0.000 0.940 19 R CB -0.648 29.546 30.300 -0.177 0.000 2.664 19 R HN 0.494 nan 8.270 nan 0.000 0.501 20 K N 2.363 122.387 120.400 -0.628 0.000 2.123 20 K HA 0.398 4.719 4.320 0.000 0.000 0.248 20 K C -0.479 176.044 176.600 -0.128 0.000 0.969 20 K CA -0.583 55.534 56.287 -0.283 0.000 0.882 20 K CB 1.535 33.963 32.500 -0.120 0.000 1.080 20 K HN 0.207 nan 8.250 nan 0.000 0.441 21 V N 4.452 124.324 119.914 -0.069 0.000 2.508 21 V HA 0.167 4.287 4.120 0.000 0.000 0.281 21 V C 0.295 176.377 176.094 -0.020 0.000 1.041 21 V CA -0.378 61.898 62.300 -0.040 0.000 1.016 21 V CB 0.721 32.527 31.823 -0.028 0.000 0.984 21 V HN 0.537 nan 8.190 nan 0.000 0.478 22 L N 7.777 128.991 121.223 -0.015 0.000 2.272 22 L HA 0.706 5.046 4.340 0.000 0.000 0.289 22 L C 0.223 177.093 176.870 -0.001 0.000 1.032 22 L CA -0.200 54.638 54.840 -0.003 0.000 0.810 22 L CB 0.753 42.812 42.059 -0.001 0.000 1.205 22 L HN 0.770 nan 8.230 nan 0.000 0.422 23 R N 1.006 121.508 120.500 0.003 0.000 2.663 23 R HA 0.376 4.716 4.340 0.000 0.000 0.267 23 R C -0.729 175.575 176.300 0.007 0.000 1.038 23 R CA -0.921 55.182 56.100 0.004 0.000 0.886 23 R CB 1.082 31.383 30.300 0.002 0.000 1.249 23 R HN 0.396 nan 8.270 nan 0.000 0.463 24 D N 0.043 120.448 120.400 0.008 0.000 3.077 24 D HA -0.170 4.470 4.640 0.000 0.000 0.217 24 D C 0.173 176.481 176.300 0.012 0.000 1.162 24 D CA 1.496 55.502 54.000 0.010 0.000 0.943 24 D CB -0.504 40.301 40.800 0.009 0.000 1.122 24 D HN 0.715 nan 8.370 nan 0.000 0.413 25 N N -0.109 118.599 118.700 0.013 0.000 2.364 25 N HA -0.145 4.595 4.740 0.000 0.000 0.183 25 N C 1.869 177.390 175.510 0.018 0.000 1.022 25 N CA 0.806 53.865 53.050 0.015 0.000 0.883 25 N CB -0.088 38.408 38.487 0.016 0.000 0.965 25 N HN 0.447 nan 8.380 nan 0.000 0.438 26 I N 1.673 122.255 120.570 0.020 0.000 2.800 26 I HA -0.202 3.968 4.170 0.000 0.000 0.266 26 I C 1.589 177.721 176.117 0.025 0.000 1.249 26 I CA 1.216 62.531 61.300 0.025 0.000 1.458 26 I CB 0.008 38.024 38.000 0.027 0.000 1.093 26 I HN 0.037 nan 8.210 nan 0.000 0.466 27 Q N -0.624 119.188 119.800 0.019 0.000 2.319 27 Q HA 0.230 4.570 4.340 0.000 0.000 0.202 27 Q C 1.988 177.994 176.000 0.010 0.000 0.896 27 Q CA 0.735 56.547 55.803 0.015 0.000 0.942 27 Q CB 0.221 28.966 28.738 0.011 0.000 1.083 27 Q HN 0.562 nan 8.270 nan 0.000 0.510 28 G N 0.785 109.593 108.800 0.013 0.000 2.534 28 G HA2 -0.060 3.901 3.960 0.000 0.000 0.217 28 G HA3 -0.060 3.901 3.960 0.000 0.000 0.217 28 G C 0.842 175.750 174.900 0.013 0.000 1.128 28 G CA -0.057 45.050 45.100 0.011 0.000 0.784 28 G HN 0.166 nan 8.290 nan 0.000 0.542 29 I N 3.721 124.303 120.570 0.020 0.000 2.270 29 I HA 0.103 4.273 4.170 0.000 0.000 0.300 29 I C 1.243 177.376 176.117 0.025 0.000 1.186 29 I CA -0.480 60.836 61.300 0.026 0.000 1.431 29 I CB -1.345 36.676 38.000 0.035 0.000 1.485 29 I HN 0.009 nan 8.210 nan 0.000 0.650 30 T N 1.263 115.823 114.554 0.010 0.000 2.802 30 T HA 0.075 4.425 4.350 0.000 0.000 0.305 30 T C 1.300 175.988 174.700 -0.021 0.000 1.053 30 T CA -0.389 61.703 62.100 -0.013 0.000 1.058 30 T CB 1.667 70.521 68.868 -0.023 0.000 0.988 30 T HN 0.595 nan 8.240 nan 0.000 0.539 31 K N 0.967 121.301 120.400 -0.110 0.000 2.057 31 K HA -0.047 4.273 4.320 0.000 0.000 0.207 31 K C -0.792 175.730 176.600 -0.130 0.000 1.049 31 K CA 1.172 57.297 56.287 -0.269 0.000 0.931 31 K CB -1.212 30.960 32.500 -0.547 0.000 0.714 31 K HN 0.463 nan 8.250 nan 0.000 0.440 32 P HA -0.101 nan 4.420 nan 0.000 0.218 32 P C 0.836 178.147 177.300 0.019 0.000 1.149 32 P CA 1.576 64.662 63.100 -0.024 0.000 0.817 32 P CB -0.027 31.657 31.700 -0.028 0.000 0.785 33 A N -0.663 122.169 122.820 0.021 0.000 1.929 33 A HA -0.116 4.204 4.320 0.000 0.000 0.216 33 A C 2.182 179.799 177.584 0.055 0.000 1.176 33 A CA 1.168 53.224 52.037 0.032 0.000 0.628 33 A CB -1.504 17.510 19.000 0.024 0.000 0.816 33 A HN 0.111 nan 8.150 nan 0.000 0.444 34 I N -1.113 119.517 120.570 0.099 0.000 2.315 34 I HA -0.212 3.958 4.170 0.000 0.000 0.248 34 I C 2.670 178.868 176.117 0.136 0.000 1.117 34 I CA 1.347 62.728 61.300 0.135 0.000 1.404 34 I CB -0.276 37.881 38.000 0.261 0.000 1.071 34 I HN 0.317 nan 8.210 nan 0.000 0.419 35 R N 0.972 121.582 120.500 0.184 0.000 2.081 35 R HA -0.134 4.206 4.340 0.000 0.000 0.235 35 R C 2.481 178.823 176.300 0.069 0.000 1.131 35 R CA 1.343 57.534 56.100 0.150 0.000 0.960 35 R CB -0.044 30.343 30.300 0.146 0.000 0.856 35 R HN 0.278 nan 8.270 nan 0.000 0.436 36 R N 0.030 120.560 120.500 0.051 0.000 2.075 36 R HA -0.098 4.242 4.340 0.000 0.000 0.232 36 R C 2.345 178.655 176.300 0.017 0.000 1.126 36 R CA 1.307 57.424 56.100 0.028 0.000 0.963 36 R CB -0.311 30.002 30.300 0.022 0.000 0.858 36 R HN 0.237 nan 8.270 nan 0.000 0.435 37 L N 0.083 121.316 121.223 0.016 0.000 2.093 37 L HA -0.125 4.215 4.340 0.000 0.000 0.208 37 L C 2.643 179.508 176.870 -0.008 0.000 1.085 37 L CA 1.193 56.032 54.840 -0.001 0.000 0.755 37 L CB -0.485 41.569 42.059 -0.008 0.000 0.904 37 L HN 0.210 nan 8.230 nan 0.000 0.435 38 A N -0.312 122.507 122.820 -0.001 0.000 1.930 38 A HA -0.155 4.165 4.320 0.000 0.000 0.217 38 A C 2.362 179.942 177.584 -0.008 0.000 1.175 38 A CA 1.107 53.136 52.037 -0.013 0.000 0.627 38 A CB -0.297 18.694 19.000 -0.016 0.000 0.815 38 A HN 0.201 nan 8.150 nan 0.000 0.443 39 R N -0.343 120.159 120.500 0.003 0.000 2.082 39 R HA -0.130 4.210 4.340 0.000 0.000 0.234 39 R C 2.243 178.542 176.300 -0.002 0.000 1.136 39 R CA 1.782 57.884 56.100 0.003 0.000 0.935 39 R CB -1.110 29.195 30.300 0.010 0.000 0.842 39 R HN 0.657 nan 8.270 nan 0.000 0.430 40 R N -0.014 120.484 120.500 -0.003 0.000 2.133 40 R HA -0.128 4.212 4.340 0.000 0.000 0.247 40 R C 1.868 178.160 176.300 -0.013 0.000 1.151 40 R CA 1.874 57.970 56.100 -0.007 0.000 0.971 40 R CB -0.587 29.709 30.300 -0.008 0.000 0.866 40 R HN 0.390 nan 8.270 nan 0.000 0.447 41 G N -1.777 107.013 108.800 -0.017 0.000 2.985 41 G HA2 0.181 4.141 3.960 0.000 0.000 0.209 41 G HA3 0.181 4.141 3.960 0.000 0.000 0.209 41 G C 0.716 175.604 174.900 -0.019 0.000 1.165 41 G CA 0.313 45.400 45.100 -0.022 0.000 0.776 41 G HN 0.559 nan 8.290 nan 0.000 0.541 42 G N -1.051 107.740 108.800 -0.014 0.000 2.137 42 G HA2 -0.225 3.735 3.960 0.000 0.000 0.237 42 G HA3 -0.225 3.735 3.960 0.000 0.000 0.237 42 G C 0.142 175.035 174.900 -0.012 0.000 1.002 42 G CA 0.055 45.148 45.100 -0.011 0.000 0.702 42 G HN 0.654 nan 8.290 nan 0.000 0.515 43 V N 0.601 120.507 119.914 -0.014 0.000 2.498 43 V HA 0.420 4.540 4.120 0.000 0.000 0.279 43 V C 1.473 177.562 176.094 -0.008 0.000 1.048 43 V CA 0.655 62.945 62.300 -0.016 0.000 0.967 43 V CB 1.682 33.489 31.823 -0.027 0.000 0.988 43 V HN 0.347 nan 8.190 nan 0.000 0.473 44 K N 3.507 123.903 120.400 -0.008 0.000 2.287 44 K HA 0.255 4.575 4.320 0.000 0.000 0.199 44 K C 0.831 177.432 176.600 0.003 0.000 1.061 44 K CA 0.243 56.529 56.287 -0.001 0.000 0.976 44 K CB 0.481 32.980 32.500 -0.002 0.000 0.898 44 K HN 0.565 nan 8.250 nan 0.000 0.492 45 R N 0.673 121.170 120.500 -0.004 0.000 2.621 45 R HA 0.434 4.774 4.340 0.000 0.000 0.284 45 R C -1.558 174.732 176.300 -0.016 0.000 0.998 45 R CA -0.493 55.607 56.100 -0.000 0.000 0.895 45 R CB 1.504 31.804 30.300 -0.000 0.000 1.195 45 R HN 0.008 nan 8.270 nan 0.000 0.450 46 I N 2.682 123.246 120.570 -0.009 0.000 2.439 46 I HA 0.182 4.352 4.170 0.000 0.000 0.285 46 I C 0.185 176.274 176.117 -0.047 0.000 1.021 46 I CA -0.688 60.576 61.300 -0.060 0.000 1.091 46 I CB 2.063 40.017 38.000 -0.077 0.000 1.242 46 I HN 0.588 nan 8.210 nan 0.000 0.439 47 S N 3.935 119.587 115.700 -0.079 0.000 2.576 47 S HA 0.191 4.661 4.470 0.000 0.000 0.276 47 S C 1.460 176.037 174.600 -0.039 0.000 1.339 47 S CA 0.091 58.267 58.200 -0.040 0.000 1.039 47 S CB 1.514 64.691 63.200 -0.039 0.000 0.902 47 S HN 0.861 nan 8.310 nan 0.000 0.516 48 G N 2.209 111.046 108.800 0.062 0.000 2.499 48 G HA2 -0.108 3.852 3.960 0.000 0.000 0.221 48 G HA3 -0.108 3.852 3.960 0.000 0.000 0.221 48 G C 1.069 176.054 174.900 0.142 0.000 1.109 48 G CA 0.698 45.899 45.100 0.169 0.000 0.749 48 G HN 0.753 nan 8.290 nan 0.000 0.568 49 L N 0.332 121.570 121.223 0.025 0.000 2.558 49 L HA 0.157 4.497 4.340 0.000 0.000 0.225 49 L C 2.333 179.166 176.870 -0.062 0.000 1.128 49 L CA -0.411 54.434 54.840 0.008 0.000 0.868 49 L CB -0.126 41.931 42.059 -0.003 0.000 1.006 49 L HN 0.079 nan 8.230 nan 0.000 0.454 50 I N -0.166 120.275 120.570 -0.215 0.000 2.226 50 I HA -0.286 3.884 4.170 0.000 0.000 0.245 50 I C 2.461 178.403 176.117 -0.292 0.000 1.100 50 I CA 1.898 63.001 61.300 -0.328 0.000 1.374 50 I CB -0.893 36.805 38.000 -0.504 0.000 1.057 50 I HN 0.232 nan 8.210 nan 0.000 0.413 51 Y N 0.857 121.155 120.300 -0.003 0.000 2.165 51 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 51 Y C 2.675 178.575 175.900 -0.001 0.000 1.155 51 Y CA 1.462 59.560 58.100 -0.003 0.000 1.164 51 Y CB -0.631 37.828 38.460 -0.002 0.000 0.978 51 Y HN 0.135 nan 8.280 nan 0.000 0.513 52 E N 0.385 120.663 120.200 0.129 0.000 2.107 52 E HA -0.164 4.187 4.350 0.000 0.000 0.191 52 E C 1.997 178.618 176.600 0.034 0.000 0.982 52 E CA 0.958 57.402 56.400 0.074 0.000 0.809 52 E CB -0.065 29.673 29.700 0.062 0.000 0.756 52 E HN 0.359 nan 8.360 nan 0.000 0.459 53 E N -0.697 119.507 120.200 0.007 0.000 2.118 53 E HA -0.168 4.182 4.350 0.000 0.000 0.195 53 E C 1.753 178.348 176.600 -0.009 0.000 0.992 53 E CA 1.958 58.352 56.400 -0.010 0.000 0.804 53 E CB -0.293 29.386 29.700 -0.035 0.000 0.741 53 E HN 0.224 nan 8.360 nan 0.000 0.458 54 T N 0.047 114.593 114.554 -0.014 0.000 2.812 54 T HA -0.042 4.308 4.350 0.000 0.000 0.264 54 T C 1.750 176.458 174.700 0.014 0.000 1.042 54 T CA 1.118 63.210 62.100 -0.012 0.000 1.140 54 T CB -0.158 68.695 68.868 -0.024 0.000 0.870 54 T HN 0.169 nan 8.240 nan 0.000 0.445 55 R N 0.702 121.222 120.500 0.034 0.000 2.083 55 R HA -0.074 4.266 4.340 0.000 0.000 0.237 55 R C 2.824 179.146 176.300 0.037 0.000 1.137 55 R CA 1.454 57.578 56.100 0.040 0.000 0.951 55 R CB -0.952 29.377 30.300 0.048 0.000 0.851 55 R HN 0.441 nan 8.270 nan 0.000 0.434 56 G N 0.993 109.811 108.800 0.031 0.000 2.545 56 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 56 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 56 G C 1.524 176.446 174.900 0.037 0.000 1.218 56 G CA 1.161 46.279 45.100 0.029 0.000 0.787 56 G HN 0.151 nan 8.290 nan 0.000 0.571 57 V N 0.949 120.881 119.914 0.030 0.000 2.278 57 V HA -0.212 3.908 4.120 0.000 0.000 0.251 57 V C 2.747 178.884 176.094 0.072 0.000 1.062 57 V CA 1.923 64.247 62.300 0.039 0.000 1.038 57 V CB -0.637 31.192 31.823 0.010 0.000 0.646 57 V HN 0.370 nan 8.190 nan 0.000 0.447 58 L N 0.169 121.426 121.223 0.056 0.000 2.046 58 L HA -0.178 4.162 4.340 0.000 0.000 0.208 58 L C 2.384 179.341 176.870 0.146 0.000 1.077 58 L CA 2.196 57.090 54.840 0.090 0.000 0.747 58 L CB -0.859 41.229 42.059 0.048 0.000 0.896 58 L HN 0.235 nan 8.230 nan 0.000 0.432 59 K N -1.098 119.358 120.400 0.092 0.000 2.032 59 K HA -0.161 4.159 4.320 0.000 0.000 0.209 59 K C 1.940 178.585 176.600 0.074 0.000 1.048 59 K CA 1.959 58.290 56.287 0.073 0.000 0.927 59 K CB -0.210 32.319 32.500 0.047 0.000 0.712 59 K HN 0.297 nan 8.250 nan 0.000 0.441 60 V N 0.975 120.937 119.914 0.080 0.000 2.332 60 V HA -0.251 3.870 4.120 0.000 0.000 0.248 60 V C 1.977 178.121 176.094 0.084 0.000 1.055 60 V CA 1.916 64.256 62.300 0.067 0.000 1.038 60 V CB -0.561 31.301 31.823 0.066 0.000 0.651 60 V HN 0.326 nan 8.190 nan 0.000 0.450 61 F N 0.301 120.250 119.950 -0.000 0.000 2.075 61 F HA -0.177 4.350 4.527 0.000 0.000 0.297 61 F C 2.122 177.921 175.800 -0.001 0.000 1.113 61 F CA 1.760 59.759 58.000 -0.001 0.000 1.218 61 F CB -0.318 38.681 39.000 -0.003 0.000 0.984 61 F HN 0.001 nan 8.300 nan 0.000 0.472 62 L N 0.068 121.344 121.223 0.090 0.000 2.042 62 L HA -0.253 4.087 4.340 0.000 0.000 0.210 62 L C 2.457 179.280 176.870 -0.079 0.000 1.076 62 L CA 1.865 56.700 54.840 -0.010 0.000 0.749 62 L CB -0.811 41.298 42.059 0.082 0.000 0.893 62 L HN 0.239 nan 8.230 nan 0.000 0.432 63 E N -0.008 120.166 120.200 -0.043 0.000 2.058 63 E HA -0.235 4.115 4.350 0.000 0.000 0.194 63 E C 1.950 178.500 176.600 -0.083 0.000 0.997 63 E CA 1.546 57.919 56.400 -0.045 0.000 0.801 63 E CB 0.011 29.698 29.700 -0.021 0.000 0.746 63 E HN 0.444 nan 8.360 nan 0.000 0.450 64 N N -0.225 118.400 118.700 -0.125 0.000 2.166 64 N HA -0.121 4.619 4.740 0.000 0.000 0.186 64 N C 1.775 177.181 175.510 -0.173 0.000 1.019 64 N CA 0.894 53.858 53.050 -0.142 0.000 0.856 64 N CB -0.227 38.167 38.487 -0.154 0.000 0.993 64 N HN 0.024 nan 8.380 nan 0.000 0.426 65 V N 1.286 121.039 119.914 -0.267 0.000 2.346 65 V HA -0.038 4.083 4.120 0.000 0.000 0.244 65 V C 2.207 178.235 176.094 -0.111 0.000 1.037 65 V CA 0.845 63.008 62.300 -0.229 0.000 1.029 65 V CB -0.384 31.219 31.823 -0.367 0.000 0.663 65 V HN 0.170 nan 8.190 nan 0.000 0.454 66 I N 0.161 120.670 120.570 -0.101 0.000 2.194 66 I HA -0.311 3.859 4.170 0.000 0.000 0.246 66 I C 2.746 178.845 176.117 -0.031 0.000 1.093 66 I CA 1.957 63.229 61.300 -0.047 0.000 1.355 66 I CB -0.508 37.470 38.000 -0.037 0.000 1.046 66 I HN 0.262 nan 8.210 nan 0.000 0.413 67 R N 1.145 121.617 120.500 -0.047 0.000 2.094 67 R HA -0.228 4.112 4.340 0.000 0.000 0.239 67 R C 1.892 178.165 176.300 -0.046 0.000 1.137 67 R CA 2.427 58.501 56.100 -0.043 0.000 0.943 67 R CB -0.247 30.022 30.300 -0.051 0.000 0.850 67 R HN 0.292 nan 8.270 nan 0.000 0.433 68 D N 0.190 120.563 120.400 -0.046 0.000 2.117 68 D HA -0.103 4.537 4.640 0.000 0.000 0.198 68 D C 1.793 178.126 176.300 0.055 0.000 0.982 68 D CA 1.482 55.449 54.000 -0.055 0.000 0.828 68 D CB -0.408 40.395 40.800 0.006 0.000 0.967 68 D HN 0.410 nan 8.370 nan 0.000 0.464 69 A N 0.674 123.565 122.820 0.119 0.000 1.859 69 A HA -0.193 4.127 4.320 0.000 0.000 0.217 69 A C 2.528 180.202 177.584 0.151 0.000 1.198 69 A CA 1.760 53.906 52.037 0.182 0.000 0.629 69 A CB -0.970 18.071 19.000 0.068 0.000 0.830 69 A HN 0.157 nan 8.150 nan 0.000 0.446 70 V N 0.050 120.001 119.914 0.062 0.000 2.407 70 V HA -0.232 3.888 4.120 0.000 0.000 0.248 70 V C 2.727 178.840 176.094 0.032 0.000 1.055 70 V CA 2.387 64.713 62.300 0.044 0.000 1.049 70 V CB -1.353 30.478 31.823 0.015 0.000 0.662 70 V HN 0.671 nan 8.190 nan 0.000 0.455 71 T N -0.714 113.825 114.554 -0.025 0.000 2.635 71 T HA -0.275 4.075 4.350 0.000 0.000 0.267 71 T C 1.725 176.393 174.700 -0.054 0.000 1.040 71 T CA 2.208 64.257 62.100 -0.086 0.000 1.156 71 T CB -0.505 68.241 68.868 -0.204 0.000 0.863 71 T HN 0.508 nan 8.240 nan 0.000 0.430 72 Y N 1.782 122.116 120.300 0.056 0.000 2.165 72 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 72 Y C 3.095 179.059 175.900 0.107 0.000 1.155 72 Y CA 1.326 59.476 58.100 0.083 0.000 1.164 72 Y CB -1.017 37.504 38.460 0.102 0.000 0.978 72 Y HN 0.204 nan 8.280 nan 0.000 0.513 73 T N -0.248 114.446 114.554 0.233 0.000 2.652 73 T HA -0.228 4.122 4.350 0.000 0.000 0.267 73 T C 1.594 176.365 174.700 0.118 0.000 1.039 73 T CA 1.776 63.965 62.100 0.148 0.000 1.153 73 T CB -0.367 68.560 68.868 0.099 0.000 0.863 73 T HN 0.419 nan 8.240 nan 0.000 0.428 74 E N 0.003 120.258 120.200 0.092 0.000 2.085 74 E HA -0.210 4.140 4.350 0.000 0.000 0.194 74 E C 2.151 178.792 176.600 0.067 0.000 0.994 74 E CA 1.285 57.721 56.400 0.059 0.000 0.801 74 E CB -0.251 29.470 29.700 0.035 0.000 0.743 74 E HN 0.607 nan 8.360 nan 0.000 0.453 75 H N 0.079 119.166 119.070 0.029 0.000 2.387 75 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 75 H C 1.700 177.057 175.328 0.048 0.000 1.099 75 H CA 1.652 57.720 56.048 0.033 0.000 1.315 75 H CB 0.069 29.854 29.762 0.039 0.000 1.380 75 H HN 0.157 nan 8.280 nan 0.000 0.513 76 A N -0.057 122.866 122.820 0.172 0.000 2.208 76 A HA 0.076 4.396 4.320 0.000 0.000 0.209 76 A C 0.766 178.377 177.584 0.044 0.000 1.161 76 A CA 0.567 52.676 52.037 0.120 0.000 0.782 76 A CB -0.103 18.983 19.000 0.144 0.000 0.816 76 A HN 0.531 nan 8.150 nan 0.000 0.477 77 K N -1.004 119.406 120.400 0.018 0.000 3.125 77 K HA -0.158 4.162 4.320 0.000 0.000 0.268 77 K C -0.276 176.334 176.600 0.017 0.000 1.078 77 K CA 0.797 57.085 56.287 0.000 0.000 0.775 77 K CB -1.223 31.265 32.500 -0.020 0.000 1.253 77 K HN 0.654 nan 8.250 nan 0.000 0.486 78 R N -0.117 120.402 120.500 0.033 0.000 2.873 78 R HA 0.358 4.698 4.340 0.000 0.000 0.264 78 R C 0.637 176.955 176.300 0.029 0.000 1.026 78 R CA -0.907 55.213 56.100 0.033 0.000 1.002 78 R CB 0.946 31.274 30.300 0.046 0.000 1.174 78 R HN 0.012 nan 8.270 nan 0.000 0.488 79 K N -0.093 120.322 120.400 0.025 0.000 2.360 79 K HA 0.138 4.458 4.320 0.000 0.000 0.196 79 K C -0.288 176.325 176.600 0.023 0.000 1.049 79 K CA 0.439 56.739 56.287 0.021 0.000 1.049 79 K CB 1.085 33.594 32.500 0.015 0.000 0.881 79 K HN 0.454 nan 8.250 nan 0.000 0.542 80 T N 1.514 116.084 114.554 0.026 0.000 2.771 80 T HA 0.281 4.631 4.350 0.000 0.000 0.281 80 T C -0.198 174.520 174.700 0.030 0.000 0.982 80 T CA -0.658 61.457 62.100 0.025 0.000 0.978 80 T CB 2.223 71.105 68.868 0.023 0.000 0.930 80 T HN -0.258 nan 8.240 nan 0.000 0.447 81 V N 4.655 124.584 119.914 0.024 0.000 2.408 81 V HA 0.330 4.450 4.120 0.000 0.000 0.267 81 V C 1.154 177.255 176.094 0.011 0.000 1.047 81 V CA -0.752 61.562 62.300 0.025 0.000 0.937 81 V CB 0.272 32.106 31.823 0.018 0.000 0.999 81 V HN 1.103 nan 8.190 nan 0.000 0.472 82 T N 2.342 116.903 114.554 0.011 0.000 2.899 82 T HA 0.543 4.893 4.350 0.000 0.000 0.284 82 T C 1.372 176.045 174.700 -0.045 0.000 1.004 82 T CA -0.020 62.075 62.100 -0.007 0.000 1.043 82 T CB 1.765 70.633 68.868 -0.001 0.000 1.013 82 T HN 0.696 nan 8.240 nan 0.000 0.518 83 A N 2.028 124.819 122.820 -0.049 0.000 1.978 83 A HA -0.056 4.264 4.320 0.000 0.000 0.220 83 A C 2.308 179.796 177.584 -0.159 0.000 1.170 83 A CA 1.346 53.333 52.037 -0.084 0.000 0.636 83 A CB -0.865 18.137 19.000 0.004 0.000 0.810 83 A HN 0.773 nan 8.150 nan 0.000 0.448 84 M N 0.089 119.570 119.600 -0.199 0.000 2.159 84 M HA -0.104 4.376 4.480 0.000 0.000 0.263 84 M C 1.404 177.366 176.300 -0.564 0.000 1.063 84 M CA 1.198 56.217 55.300 -0.467 0.000 1.110 84 M CB -1.459 30.926 32.600 -0.358 0.000 1.374 84 M HN 0.370 nan 8.290 nan 0.000 0.411 85 D N 0.074 120.351 120.400 -0.204 0.000 2.104 85 D HA -0.113 4.527 4.640 0.000 0.000 0.194 85 D C 2.243 178.504 176.300 -0.064 0.000 0.994 85 D CA 1.200 55.166 54.000 -0.056 0.000 0.830 85 D CB -0.270 40.577 40.800 0.078 0.000 0.959 85 D HN 0.186 nan 8.370 nan 0.000 0.452 86 V N 0.852 120.708 119.914 -0.098 0.000 2.295 86 V HA -0.196 3.924 4.120 0.000 0.000 0.246 86 V C 2.710 178.737 176.094 -0.111 0.000 1.049 86 V CA 1.034 63.281 62.300 -0.089 0.000 1.024 86 V CB -0.543 31.202 31.823 -0.130 0.000 0.648 86 V HN 0.045 nan 8.190 nan 0.000 0.447 87 V N -0.960 118.829 119.914 -0.209 0.000 2.307 87 V HA -0.272 3.848 4.120 0.000 0.000 0.245 87 V C 2.190 178.198 176.094 -0.143 0.000 1.045 87 V CA 2.088 64.276 62.300 -0.188 0.000 1.024 87 V CB -0.758 30.928 31.823 -0.228 0.000 0.651 87 V HN 0.560 nan 8.190 nan 0.000 0.449 88 Y N 0.068 120.271 120.300 -0.162 0.000 2.274 88 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 88 Y C 2.484 178.309 175.900 -0.124 0.000 1.145 88 Y CA 0.746 58.680 58.100 -0.277 0.000 1.203 88 Y CB -0.334 37.682 38.460 -0.739 0.000 0.984 88 Y HN 0.271 nan 8.280 nan 0.000 0.533 89 A N 0.276 123.167 122.820 0.119 0.000 1.855 89 A HA -0.088 4.232 4.320 0.000 0.000 0.213 89 A C 2.149 179.794 177.584 0.102 0.000 1.195 89 A CA 0.917 53.094 52.037 0.233 0.000 0.610 89 A CB -0.993 18.123 19.000 0.194 0.000 0.837 89 A HN 0.406 nan 8.150 nan 0.000 0.444 90 L N -0.227 121.019 121.223 0.039 0.000 2.013 90 L HA -0.283 4.057 4.340 0.000 0.000 0.212 90 L C 2.695 179.601 176.870 0.061 0.000 1.073 90 L CA 2.234 57.092 54.840 0.030 0.000 0.753 90 L CB -0.417 41.658 42.059 0.028 0.000 0.890 90 L HN 0.538 nan 8.230 nan 0.000 0.432 91 K N 0.899 121.348 120.400 0.081 0.000 2.063 91 K HA -0.228 4.092 4.320 0.000 0.000 0.208 91 K C 2.221 178.874 176.600 0.087 0.000 1.048 91 K CA 1.778 58.122 56.287 0.094 0.000 0.928 91 K CB -0.091 32.486 32.500 0.129 0.000 0.713 91 K HN 0.343 nan 8.250 nan 0.000 0.442 92 R N 0.166 120.730 120.500 0.106 0.000 2.237 92 R HA -0.077 4.263 4.340 0.000 0.000 0.219 92 R C 1.041 177.378 176.300 0.061 0.000 1.080 92 R CA 1.163 57.319 56.100 0.094 0.000 0.995 92 R CB -0.102 30.283 30.300 0.142 0.000 0.875 92 R HN 0.327 nan 8.270 nan 0.000 0.462 93 Q N 0.743 120.574 119.800 0.052 0.000 2.222 93 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 93 Q C 0.235 176.260 176.000 0.042 0.000 0.877 93 Q CA 0.278 56.100 55.803 0.032 0.000 0.958 93 Q CB 1.127 29.868 28.738 0.006 0.000 1.075 93 Q HN 0.630 nan 8.270 nan 0.000 0.483 94 G N 2.573 111.401 108.800 0.046 0.000 2.305 94 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 94 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 94 G C 0.235 175.163 174.900 0.047 0.000 1.036 94 G CA 0.135 45.261 45.100 0.043 0.000 0.887 94 G HN 0.256 nan 8.290 nan 0.000 0.505 95 R N 0.340 120.875 120.500 0.059 0.000 2.834 95 R HA 0.168 4.508 4.340 0.000 0.000 0.362 95 R C 0.426 176.757 176.300 0.051 0.000 1.147 95 R CA -0.128 56.014 56.100 0.069 0.000 1.125 95 R CB -0.139 30.245 30.300 0.139 0.000 1.361 95 R HN 0.289 nan 8.270 nan 0.000 0.598 96 T N 2.079 116.651 114.554 0.030 0.000 2.777 96 T HA -0.086 4.264 4.350 0.000 0.000 0.273 96 T C 0.186 174.879 174.700 -0.010 0.000 1.016 96 T CA 0.666 62.783 62.100 0.028 0.000 1.156 96 T CB 0.303 69.179 68.868 0.014 0.000 1.019 96 T HN 0.144 nan 8.240 nan 0.000 0.503 97 L N 4.859 126.127 121.223 0.075 0.000 2.341 97 L HA 0.554 4.894 4.340 0.000 0.000 0.278 97 L C -1.365 175.693 176.870 0.312 0.000 1.005 97 L CA -0.739 54.170 54.840 0.116 0.000 0.818 97 L CB 1.059 43.202 42.059 0.141 0.000 1.259 97 L HN 0.464 nan 8.230 nan 0.000 0.418 98 Y N 3.450 123.807 120.300 0.095 0.000 2.387 98 Y HA 0.681 5.231 4.550 0.001 0.000 0.336 98 Y C 1.130 177.060 175.900 0.050 0.000 1.067 98 Y CA -1.219 56.918 58.100 0.062 0.000 1.114 98 Y CB 1.874 40.350 38.460 0.026 0.000 1.208 98 Y HN 0.719 nan 8.280 nan 0.000 0.458 99 G N 0.839 109.706 108.800 0.111 0.000 2.318 99 G HA2 -0.217 3.743 3.960 0.000 0.000 0.172 99 G HA3 -0.217 3.743 3.960 0.000 0.000 0.172 99 G C 0.052 174.642 174.900 -0.517 0.000 1.002 99 G CA -0.328 44.648 45.100 -0.206 0.000 0.697 99 G HN 0.499 nan 8.290 nan 0.000 0.483 100 F N 1.203 121.158 119.950 0.009 0.000 2.781 100 F HA 0.533 5.060 4.527 0.000 0.000 0.322 100 F C 1.313 177.082 175.800 -0.052 0.000 1.108 100 F CA 0.716 58.703 58.000 -0.021 0.000 1.179 100 F CB 1.580 40.566 39.000 -0.024 0.000 1.072 100 F HN 0.808 nan 8.300 nan 0.000 0.545 101 G N -0.287 108.541 108.800 0.046 0.000 2.384 101 G HA2 0.383 4.343 3.960 0.000 0.000 0.668 101 G HA3 0.383 4.343 3.960 0.000 0.000 0.668 101 G C 0.074 174.961 174.900 -0.023 0.000 1.280 101 G CA -0.361 44.736 45.100 -0.005 0.000 0.992 101 G HN 0.859 nan 8.290 nan 0.000 0.512 102 G N 0.000 108.786 108.800 -0.023 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.105 45.100 0.008 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925