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 3mgs_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 0.000 176.614 176.600 0.024 0.000 0.988 16 K CA 0.000 56.294 56.287 0.012 0.000 0.838 16 K CB 0.000 32.503 32.500 0.005 0.000 1.064 17 R N 0.580 121.106 120.500 0.043 0.000 2.480 17 R HA 0.364 4.704 4.340 0.000 0.000 0.306 17 R C 0.002 176.372 176.300 0.117 0.000 0.958 17 R CA -0.498 55.642 56.100 0.068 0.000 0.861 17 R CB 0.771 31.099 30.300 0.046 0.000 1.171 17 R HN 0.198 nan 8.270 nan 0.000 0.445 18 H N 2.167 121.240 119.070 0.004 0.000 2.797 18 H HA 0.296 4.852 4.556 -0.000 0.000 0.327 18 H C -0.388 174.942 175.328 0.004 0.000 1.268 18 H CA -0.106 55.945 56.048 0.004 0.000 1.882 18 H CB 0.422 30.186 29.762 0.004 0.000 1.611 18 H HN 0.386 nan 8.280 nan 0.000 0.725 19 R N 1.800 122.212 120.500 -0.145 0.000 2.557 19 R HA -0.150 4.190 4.340 0.000 0.000 0.289 19 R C -0.417 175.677 176.300 -0.344 0.000 1.001 19 R CA 0.327 56.280 56.100 -0.244 0.000 0.869 19 R CB -0.528 29.720 30.300 -0.086 0.000 2.320 19 R HN 0.391 nan 8.270 nan 0.000 0.517 20 K N 1.666 121.722 120.400 -0.574 0.000 2.319 20 K HA 0.105 4.425 4.320 0.000 0.000 0.265 20 K C 0.147 176.648 176.600 -0.165 0.000 1.000 20 K CA -0.309 55.782 56.287 -0.326 0.000 0.943 20 K CB 0.740 33.069 32.500 -0.285 0.000 0.950 20 K HN 0.200 nan 8.250 nan 0.000 0.485 21 V N 5.124 124.979 119.914 -0.098 0.000 2.617 21 V HA -0.051 4.069 4.120 0.000 0.000 0.304 21 V C 0.424 176.487 176.094 -0.051 0.000 1.040 21 V CA 0.294 62.558 62.300 -0.060 0.000 1.149 21 V CB 0.237 32.037 31.823 -0.038 0.000 0.914 21 V HN 0.562 nan 8.190 nan 0.000 0.487 22 L N 7.682 128.880 121.223 -0.040 0.000 2.264 22 L HA 0.683 5.023 4.340 0.000 0.000 0.289 22 L C 0.274 177.134 176.870 -0.018 0.000 1.044 22 L CA -0.175 54.649 54.840 -0.028 0.000 0.807 22 L CB 0.715 42.759 42.059 -0.024 0.000 1.192 22 L HN 0.784 nan 8.230 nan 0.000 0.425 23 R N 1.626 122.119 120.500 -0.013 0.000 2.643 23 R HA 0.307 4.647 4.340 0.000 0.000 0.269 23 R C -0.793 175.506 176.300 -0.003 0.000 1.037 23 R CA -0.751 55.345 56.100 -0.007 0.000 0.894 23 R CB 1.288 31.584 30.300 -0.008 0.000 1.238 23 R HN 0.468 nan 8.270 nan 0.000 0.459 24 D N 0.567 120.967 120.400 -0.000 0.000 2.945 24 D HA -0.160 4.480 4.640 0.000 0.000 0.225 24 D C -0.156 176.146 176.300 0.004 0.000 1.158 24 D CA 1.266 55.268 54.000 0.003 0.000 0.805 24 D CB -0.639 40.162 40.800 0.002 0.000 1.098 24 D HN 0.705 nan 8.370 nan 0.000 0.426 25 N N -0.210 118.493 118.700 0.005 0.000 2.459 25 N HA -0.098 4.642 4.740 0.000 0.000 0.181 25 N C 1.879 177.396 175.510 0.011 0.000 1.046 25 N CA 0.627 53.681 53.050 0.007 0.000 0.904 25 N CB -0.019 38.472 38.487 0.006 0.000 0.964 25 N HN 0.436 nan 8.380 nan 0.000 0.444 26 I N 2.076 122.654 120.570 0.014 0.000 2.315 26 I HA -0.250 3.920 4.170 0.000 0.000 0.251 26 I C 1.849 177.978 176.117 0.019 0.000 1.125 26 I CA 1.392 62.704 61.300 0.019 0.000 1.392 26 I CB -0.130 37.883 38.000 0.021 0.000 1.065 26 I HN 0.020 nan 8.210 nan 0.000 0.424 27 Q N 0.121 119.929 119.800 0.013 0.000 2.500 27 Q HA 0.015 4.355 4.340 0.000 0.000 0.213 27 Q C 2.085 178.089 176.000 0.007 0.000 0.974 27 Q CA 1.029 56.838 55.803 0.010 0.000 0.918 27 Q CB -0.653 28.087 28.738 0.005 0.000 0.980 27 Q HN 0.650 nan 8.270 nan 0.000 0.505 28 G N 0.201 109.007 108.800 0.009 0.000 2.650 28 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 28 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 28 G C 0.737 175.644 174.900 0.012 0.000 1.136 28 G CA -0.186 44.919 45.100 0.008 0.000 0.789 28 G HN 0.184 nan 8.290 nan 0.000 0.536 29 I N 3.641 124.222 120.570 0.018 0.000 2.278 29 I HA 0.114 4.284 4.170 0.000 0.000 0.300 29 I C 1.102 177.235 176.117 0.026 0.000 1.174 29 I CA -0.448 60.868 61.300 0.025 0.000 1.347 29 I CB -1.131 36.889 38.000 0.033 0.000 1.473 29 I HN -0.007 nan 8.210 nan 0.000 0.595 30 T N 1.397 115.958 114.554 0.012 0.000 2.856 30 T HA 0.095 4.445 4.350 0.000 0.000 0.306 30 T C 1.300 175.992 174.700 -0.013 0.000 1.062 30 T CA -0.465 61.628 62.100 -0.011 0.000 1.083 30 T CB 1.741 70.598 68.868 -0.019 0.000 0.984 30 T HN 0.636 nan 8.240 nan 0.000 0.542 31 K N 1.658 121.995 120.400 -0.105 0.000 2.044 31 K HA -0.088 4.232 4.320 0.000 0.000 0.210 31 K C -0.647 175.901 176.600 -0.086 0.000 1.049 31 K CA 1.457 57.592 56.287 -0.254 0.000 0.927 31 K CB -1.179 30.967 32.500 -0.590 0.000 0.713 31 K HN 0.540 nan 8.250 nan 0.000 0.443 32 P HA -0.119 nan 4.420 nan 0.000 0.218 32 P C 1.032 178.349 177.300 0.029 0.000 1.149 32 P CA 1.739 64.835 63.100 -0.007 0.000 0.817 32 P CB -0.047 31.641 31.700 -0.021 0.000 0.785 33 A N -0.123 122.713 122.820 0.027 0.000 1.930 33 A HA -0.095 4.225 4.320 0.000 0.000 0.217 33 A C 2.334 179.951 177.584 0.054 0.000 1.175 33 A CA 1.080 53.137 52.037 0.033 0.000 0.627 33 A CB -1.494 17.521 19.000 0.024 0.000 0.815 33 A HN 0.104 nan 8.150 nan 0.000 0.443 34 I N -0.930 119.698 120.570 0.097 0.000 2.315 34 I HA -0.225 3.945 4.170 0.000 0.000 0.248 34 I C 2.689 178.880 176.117 0.123 0.000 1.117 34 I CA 1.359 62.733 61.300 0.124 0.000 1.404 34 I CB -0.233 37.907 38.000 0.233 0.000 1.071 34 I HN 0.373 nan 8.210 nan 0.000 0.419 35 R N 1.155 121.763 120.500 0.179 0.000 2.070 35 R HA -0.162 4.178 4.340 0.000 0.000 0.233 35 R C 2.469 178.807 176.300 0.063 0.000 1.137 35 R CA 1.443 57.629 56.100 0.142 0.000 0.945 35 R CB -0.159 30.234 30.300 0.156 0.000 0.845 35 R HN 0.247 nan 8.270 nan 0.000 0.430 36 R N 0.332 120.861 120.500 0.050 0.000 2.096 36 R HA -0.172 4.168 4.340 0.000 0.000 0.240 36 R C 2.459 178.769 176.300 0.016 0.000 1.139 36 R CA 1.823 57.939 56.100 0.027 0.000 0.952 36 R CB -0.515 29.798 30.300 0.022 0.000 0.854 36 R HN 0.299 nan 8.270 nan 0.000 0.436 37 L N -0.062 121.170 121.223 0.014 0.000 2.046 37 L HA -0.165 4.175 4.340 0.000 0.000 0.208 37 L C 2.673 179.535 176.870 -0.013 0.000 1.077 37 L CA 1.278 56.115 54.840 -0.004 0.000 0.747 37 L CB -0.527 41.525 42.059 -0.011 0.000 0.896 37 L HN 0.252 nan 8.230 nan 0.000 0.432 38 A N -0.470 122.343 122.820 -0.010 0.000 1.972 38 A HA -0.168 4.152 4.320 0.000 0.000 0.219 38 A C 2.354 179.930 177.584 -0.014 0.000 1.169 38 A CA 1.152 53.175 52.037 -0.023 0.000 0.635 38 A CB -0.343 18.637 19.000 -0.033 0.000 0.810 38 A HN 0.253 nan 8.150 nan 0.000 0.446 39 R N -0.541 119.958 120.500 -0.002 0.000 2.061 39 R HA -0.095 4.245 4.340 0.000 0.000 0.230 39 R C 2.318 178.615 176.300 -0.005 0.000 1.140 39 R CA 1.580 57.680 56.100 -0.001 0.000 0.940 39 R CB -0.797 29.507 30.300 0.007 0.000 0.839 39 R HN 0.630 nan 8.270 nan 0.000 0.429 40 R N 0.280 120.777 120.500 -0.005 0.000 2.139 40 R HA -0.122 4.218 4.340 0.000 0.000 0.243 40 R C 1.997 178.289 176.300 -0.013 0.000 1.145 40 R CA 1.764 57.859 56.100 -0.008 0.000 0.976 40 R CB -0.549 29.747 30.300 -0.008 0.000 0.866 40 R HN 0.349 nan 8.270 nan 0.000 0.449 41 G N -1.546 107.243 108.800 -0.018 0.000 2.848 41 G HA2 0.092 4.052 3.960 0.000 0.000 0.208 41 G HA3 0.092 4.052 3.960 0.000 0.000 0.208 41 G C 0.826 175.714 174.900 -0.020 0.000 1.152 41 G CA 0.445 45.531 45.100 -0.024 0.000 0.789 41 G HN 0.574 nan 8.290 nan 0.000 0.531 42 G N -1.419 107.372 108.800 -0.015 0.000 2.141 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 42 G C 0.149 175.041 174.900 -0.013 0.000 0.982 42 G CA 0.062 45.154 45.100 -0.013 0.000 0.662 42 G HN 0.674 nan 8.290 nan 0.000 0.527 43 V N 0.903 120.808 119.914 -0.016 0.000 2.461 43 V HA 0.391 4.511 4.120 0.000 0.000 0.275 43 V C 1.502 177.589 176.094 -0.011 0.000 1.047 43 V CA 0.672 62.961 62.300 -0.018 0.000 0.955 43 V CB 1.586 33.391 31.823 -0.029 0.000 0.988 43 V HN 0.360 nan 8.190 nan 0.000 0.471 44 K N 3.777 124.171 120.400 -0.009 0.000 2.168 44 K HA 0.206 4.526 4.320 0.000 0.000 0.201 44 K C 0.927 177.527 176.600 -0.000 0.000 1.049 44 K CA 0.443 56.729 56.287 -0.003 0.000 0.974 44 K CB 0.391 32.889 32.500 -0.003 0.000 0.792 44 K HN 0.552 nan 8.250 nan 0.000 0.463 45 R N 0.633 121.129 120.500 -0.007 0.000 2.621 45 R HA 0.434 4.774 4.340 0.000 0.000 0.284 45 R C -1.521 174.768 176.300 -0.018 0.000 0.998 45 R CA -0.469 55.629 56.100 -0.004 0.000 0.895 45 R CB 1.415 31.714 30.300 -0.002 0.000 1.195 45 R HN 0.018 nan 8.270 nan 0.000 0.450 46 I N 2.468 123.030 120.570 -0.013 0.000 2.439 46 I HA 0.191 4.361 4.170 0.000 0.000 0.285 46 I C 0.176 176.269 176.117 -0.040 0.000 1.021 46 I CA -0.750 60.515 61.300 -0.058 0.000 1.091 46 I CB 1.969 39.920 38.000 -0.081 0.000 1.242 46 I HN 0.555 nan 8.210 nan 0.000 0.439 47 S N 3.842 119.502 115.700 -0.067 0.000 2.573 47 S HA 0.129 4.599 4.470 0.000 0.000 0.277 47 S C 1.471 176.056 174.600 -0.026 0.000 1.346 47 S CA 0.391 58.569 58.200 -0.037 0.000 1.034 47 S CB 1.247 64.419 63.200 -0.046 0.000 0.879 47 S HN 0.847 nan 8.310 nan 0.000 0.528 48 G N 2.625 111.457 108.800 0.053 0.000 2.471 48 G HA2 -0.025 3.935 3.960 0.000 0.000 0.219 48 G HA3 -0.025 3.935 3.960 0.000 0.000 0.219 48 G C 1.080 176.068 174.900 0.147 0.000 1.125 48 G CA 0.370 45.563 45.100 0.155 0.000 0.775 48 G HN 0.702 nan 8.290 nan 0.000 0.548 49 L N 0.726 121.970 121.223 0.035 0.000 2.591 49 L HA 0.210 4.550 4.340 0.000 0.000 0.228 49 L C 2.181 179.026 176.870 -0.041 0.000 1.133 49 L CA -0.418 54.436 54.840 0.024 0.000 0.880 49 L CB 0.026 42.089 42.059 0.007 0.000 1.033 49 L HN 0.091 nan 8.230 nan 0.000 0.450 50 I N -0.514 119.944 120.570 -0.186 0.000 2.226 50 I HA -0.288 3.882 4.170 0.000 0.000 0.245 50 I C 2.340 178.300 176.117 -0.262 0.000 1.100 50 I CA 1.895 63.014 61.300 -0.302 0.000 1.374 50 I CB -0.816 36.894 38.000 -0.483 0.000 1.057 50 I HN 0.263 nan 8.210 nan 0.000 0.413 51 Y N 0.878 121.175 120.300 -0.005 0.000 2.145 51 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 51 Y C 2.675 178.572 175.900 -0.003 0.000 1.145 51 Y CA 1.212 59.309 58.100 -0.005 0.000 1.148 51 Y CB -0.576 37.882 38.460 -0.004 0.000 0.981 51 Y HN 0.085 nan 8.280 nan 0.000 0.507 52 E N 0.597 120.883 120.200 0.143 0.000 2.106 52 E HA -0.182 4.168 4.350 0.000 0.000 0.192 52 E C 2.023 178.646 176.600 0.039 0.000 0.984 52 E CA 1.138 57.586 56.400 0.080 0.000 0.806 52 E CB -0.147 29.593 29.700 0.066 0.000 0.750 52 E HN 0.443 nan 8.360 nan 0.000 0.458 53 E N -0.739 119.469 120.200 0.013 0.000 2.077 53 E HA -0.120 4.230 4.350 0.000 0.000 0.193 53 E C 1.782 178.377 176.600 -0.008 0.000 0.989 53 E CA 1.929 58.325 56.400 -0.006 0.000 0.800 53 E CB -0.280 29.401 29.700 -0.032 0.000 0.746 53 E HN 0.215 nan 8.360 nan 0.000 0.452 54 T N 0.207 114.752 114.554 -0.015 0.000 2.812 54 T HA -0.034 4.316 4.350 0.000 0.000 0.264 54 T C 1.775 176.481 174.700 0.010 0.000 1.042 54 T CA 0.997 63.087 62.100 -0.016 0.000 1.140 54 T CB -0.181 68.669 68.868 -0.030 0.000 0.870 54 T HN 0.152 nan 8.240 nan 0.000 0.445 55 R N 0.698 121.217 120.500 0.032 0.000 2.096 55 R HA -0.094 4.246 4.340 0.000 0.000 0.240 55 R C 2.877 179.196 176.300 0.032 0.000 1.139 55 R CA 1.559 57.682 56.100 0.037 0.000 0.952 55 R CB -0.899 29.429 30.300 0.047 0.000 0.854 55 R HN 0.467 nan 8.270 nan 0.000 0.436 56 G N 0.352 109.168 108.800 0.027 0.000 2.440 56 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 56 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 56 G C 1.478 176.398 174.900 0.033 0.000 1.154 56 G CA 0.752 45.867 45.100 0.026 0.000 0.767 56 G HN 0.155 nan 8.290 nan 0.000 0.552 57 V N 0.588 120.517 119.914 0.026 0.000 2.358 57 V HA -0.097 4.023 4.120 0.000 0.000 0.246 57 V C 2.665 178.797 176.094 0.063 0.000 1.047 57 V CA 1.560 63.880 62.300 0.033 0.000 1.035 57 V CB -0.323 31.503 31.823 0.005 0.000 0.658 57 V HN 0.360 nan 8.190 nan 0.000 0.452 58 L N 0.531 121.781 121.223 0.044 0.000 2.046 58 L HA -0.181 4.159 4.340 0.000 0.000 0.208 58 L C 2.389 179.335 176.870 0.126 0.000 1.077 58 L CA 2.241 57.126 54.840 0.074 0.000 0.747 58 L CB -0.812 41.266 42.059 0.033 0.000 0.896 58 L HN 0.259 nan 8.230 nan 0.000 0.432 59 K N -1.094 119.354 120.400 0.080 0.000 2.032 59 K HA -0.162 4.158 4.320 0.000 0.000 0.209 59 K C 1.931 178.573 176.600 0.071 0.000 1.048 59 K CA 1.969 58.296 56.287 0.067 0.000 0.927 59 K CB -0.210 32.316 32.500 0.042 0.000 0.712 59 K HN 0.281 nan 8.250 nan 0.000 0.441 60 V N 0.976 120.935 119.914 0.075 0.000 2.332 60 V HA -0.245 3.875 4.120 0.000 0.000 0.248 60 V C 2.029 178.174 176.094 0.085 0.000 1.055 60 V CA 2.015 64.353 62.300 0.064 0.000 1.038 60 V CB -0.574 31.288 31.823 0.064 0.000 0.651 60 V HN 0.359 nan 8.190 nan 0.000 0.450 61 F N 0.072 120.019 119.950 -0.006 0.000 2.102 61 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 61 F C 2.077 177.873 175.800 -0.008 0.000 1.105 61 F CA 1.724 59.720 58.000 -0.007 0.000 1.239 61 F CB -0.171 38.823 39.000 -0.009 0.000 0.991 61 F HN 0.017 nan 8.300 nan 0.000 0.474 62 L N -0.031 121.267 121.223 0.125 0.000 2.056 62 L HA -0.204 4.136 4.340 0.000 0.000 0.207 62 L C 2.404 179.235 176.870 -0.065 0.000 1.078 62 L CA 1.663 56.516 54.840 0.021 0.000 0.749 62 L CB -0.779 41.330 42.059 0.084 0.000 0.901 62 L HN 0.168 nan 8.230 nan 0.000 0.433 63 E N 0.035 120.214 120.200 -0.035 0.000 2.070 63 E HA -0.239 4.111 4.350 0.000 0.000 0.197 63 E C 1.951 178.501 176.600 -0.083 0.000 1.004 63 E CA 1.458 57.831 56.400 -0.044 0.000 0.805 63 E CB -0.063 29.623 29.700 -0.023 0.000 0.744 63 E HN 0.447 nan 8.360 nan 0.000 0.451 64 N N 0.082 118.707 118.700 -0.125 0.000 2.106 64 N HA -0.120 4.620 4.740 0.000 0.000 0.188 64 N C 1.933 177.332 175.510 -0.184 0.000 1.029 64 N CA 0.975 53.934 53.050 -0.150 0.000 0.848 64 N CB -0.382 38.004 38.487 -0.170 0.000 1.007 64 N HN 0.013 nan 8.380 nan 0.000 0.423 65 V N 1.472 121.216 119.914 -0.284 0.000 2.358 65 V HA -0.143 3.977 4.120 0.000 0.000 0.246 65 V C 2.245 178.267 176.094 -0.119 0.000 1.047 65 V CA 1.177 63.332 62.300 -0.243 0.000 1.035 65 V CB -0.437 31.175 31.823 -0.351 0.000 0.658 65 V HN 0.187 nan 8.190 nan 0.000 0.452 66 I N -0.251 120.261 120.570 -0.097 0.000 2.202 66 I HA -0.225 3.945 4.170 0.000 0.000 0.242 66 I C 2.740 178.833 176.117 -0.041 0.000 1.091 66 I CA 1.649 62.919 61.300 -0.049 0.000 1.368 66 I CB -0.460 37.520 38.000 -0.034 0.000 1.058 66 I HN 0.209 nan 8.210 nan 0.000 0.410 67 R N 1.086 121.552 120.500 -0.056 0.000 2.133 67 R HA -0.269 4.071 4.340 0.000 0.000 0.245 67 R C 1.833 178.089 176.300 -0.073 0.000 1.137 67 R CA 2.583 58.648 56.100 -0.058 0.000 0.947 67 R CB -0.326 29.936 30.300 -0.064 0.000 0.865 67 R HN 0.296 nan 8.270 nan 0.000 0.437 68 D N -0.126 120.226 120.400 -0.081 0.000 2.117 68 D HA -0.074 4.566 4.640 0.000 0.000 0.198 68 D C 1.807 178.081 176.300 -0.043 0.000 0.982 68 D CA 1.507 55.438 54.000 -0.115 0.000 0.828 68 D CB -0.405 40.357 40.800 -0.064 0.000 0.967 68 D HN 0.424 nan 8.370 nan 0.000 0.464 69 A N 0.530 123.387 122.820 0.061 0.000 1.892 69 A HA -0.196 4.124 4.320 0.000 0.000 0.218 69 A C 2.479 180.134 177.584 0.119 0.000 1.188 69 A CA 1.669 53.792 52.037 0.145 0.000 0.631 69 A CB -0.894 18.143 19.000 0.062 0.000 0.822 69 A HN 0.173 nan 8.150 nan 0.000 0.447 70 V N -0.363 119.574 119.914 0.039 0.000 2.548 70 V HA -0.180 3.940 4.120 0.000 0.000 0.249 70 V C 2.684 178.789 176.094 0.019 0.000 1.055 70 V CA 2.254 64.574 62.300 0.032 0.000 1.065 70 V CB -1.113 30.715 31.823 0.008 0.000 0.681 70 V HN 0.637 nan 8.190 nan 0.000 0.462 71 T N -0.696 113.828 114.554 -0.051 0.000 2.720 71 T HA -0.233 4.117 4.350 0.000 0.000 0.268 71 T C 1.704 176.366 174.700 -0.062 0.000 1.037 71 T CA 1.966 64.001 62.100 -0.108 0.000 1.144 71 T CB -0.403 68.324 68.868 -0.235 0.000 0.864 71 T HN 0.517 nan 8.240 nan 0.000 0.444 72 Y N 1.708 122.042 120.300 0.057 0.000 2.097 72 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 72 Y C 3.120 179.087 175.900 0.113 0.000 1.152 72 Y CA 1.241 59.395 58.100 0.090 0.000 1.136 72 Y CB -0.951 37.579 38.460 0.117 0.000 0.975 72 Y HN 0.172 nan 8.280 nan 0.000 0.498 73 T N -0.188 114.504 114.554 0.230 0.000 2.665 73 T HA -0.239 4.111 4.350 0.000 0.000 0.268 73 T C 1.574 176.345 174.700 0.117 0.000 1.035 73 T CA 1.820 64.009 62.100 0.147 0.000 1.151 73 T CB -0.345 68.580 68.868 0.095 0.000 0.862 73 T HN 0.419 nan 8.240 nan 0.000 0.438 74 E N 0.013 120.272 120.200 0.098 0.000 2.028 74 E HA -0.171 4.179 4.350 0.000 0.000 0.191 74 E C 2.148 178.794 176.600 0.077 0.000 0.988 74 E CA 1.129 57.568 56.400 0.065 0.000 0.799 74 E CB -0.249 29.477 29.700 0.044 0.000 0.755 74 E HN 0.606 nan 8.360 nan 0.000 0.447 75 H N 0.011 119.101 119.070 0.034 0.000 2.492 75 H HA -0.068 4.487 4.556 -0.000 0.000 0.296 75 H C 1.324 176.682 175.328 0.050 0.000 1.095 75 H CA 1.418 57.488 56.048 0.037 0.000 1.281 75 H CB 0.121 29.911 29.762 0.048 0.000 1.374 75 H HN 0.131 nan 8.280 nan 0.000 0.545 76 A N 0.000 122.874 122.820 0.089 0.000 2.308 76 A HA 0.164 4.484 4.320 0.000 0.000 0.217 76 A C 0.683 178.270 177.584 0.005 0.000 1.216 76 A CA 0.126 52.195 52.037 0.054 0.000 0.864 76 A CB 0.017 19.092 19.000 0.125 0.000 0.902 76 A HN 0.472 nan 8.150 nan 0.000 0.499 77 K N -0.337 120.055 120.400 -0.013 0.000 3.035 77 K HA -0.194 4.126 4.320 0.000 0.000 0.262 77 K C -0.220 176.385 176.600 0.008 0.000 1.024 77 K CA 0.873 57.152 56.287 -0.013 0.000 0.748 77 K CB -1.310 31.169 32.500 -0.035 0.000 1.247 77 K HN 0.616 nan 8.250 nan 0.000 0.482 78 R N 0.215 120.731 120.500 0.027 0.000 2.758 78 R HA 0.324 4.664 4.340 0.000 0.000 0.265 78 R C 0.886 177.203 176.300 0.028 0.000 1.016 78 R CA -0.722 55.396 56.100 0.030 0.000 1.040 78 R CB 0.818 31.145 30.300 0.044 0.000 1.152 78 R HN 0.043 nan 8.270 nan 0.000 0.503 79 K N -0.165 120.250 120.400 0.025 0.000 2.373 79 K HA 0.152 4.472 4.320 0.000 0.000 0.200 79 K C -0.355 176.260 176.600 0.024 0.000 1.054 79 K CA 0.338 56.638 56.287 0.021 0.000 1.065 79 K CB 1.266 33.776 32.500 0.016 0.000 0.886 79 K HN 0.405 nan 8.250 nan 0.000 0.546 80 T N 1.555 116.126 114.554 0.028 0.000 2.779 80 T HA 0.240 4.590 4.350 0.000 0.000 0.280 80 T C -0.248 174.473 174.700 0.035 0.000 0.987 80 T CA -0.558 61.559 62.100 0.028 0.000 0.966 80 T CB 2.134 71.018 68.868 0.026 0.000 0.933 80 T HN -0.247 nan 8.240 nan 0.000 0.442 81 V N 5.271 125.204 119.914 0.032 0.000 2.421 81 V HA 0.213 4.333 4.120 0.000 0.000 0.271 81 V C 1.312 177.421 176.094 0.025 0.000 1.031 81 V CA -0.420 61.901 62.300 0.035 0.000 1.032 81 V CB -0.127 31.711 31.823 0.025 0.000 1.009 81 V HN 1.088 nan 8.190 nan 0.000 0.477 82 T N 2.654 117.226 114.554 0.029 0.000 2.847 82 T HA 0.532 4.882 4.350 0.000 0.000 0.279 82 T C 1.317 176.008 174.700 -0.015 0.000 0.984 82 T CA -0.057 62.051 62.100 0.014 0.000 0.988 82 T CB 1.690 70.570 68.868 0.020 0.000 1.040 82 T HN 0.644 nan 8.240 nan 0.000 0.528 83 A N 1.166 123.974 122.820 -0.020 0.000 2.015 83 A HA 0.036 4.356 4.320 0.000 0.000 0.219 83 A C 2.321 179.829 177.584 -0.127 0.000 1.163 83 A CA 0.915 52.921 52.037 -0.051 0.000 0.646 83 A CB -0.829 18.187 19.000 0.026 0.000 0.806 83 A HN 0.753 nan 8.150 nan 0.000 0.448 84 M N 0.275 119.776 119.600 -0.166 0.000 2.159 84 M HA -0.112 4.368 4.480 0.000 0.000 0.263 84 M C 1.349 177.350 176.300 -0.497 0.000 1.063 84 M CA 1.245 56.287 55.300 -0.430 0.000 1.110 84 M CB -1.441 30.946 32.600 -0.355 0.000 1.374 84 M HN 0.352 nan 8.290 nan 0.000 0.411 85 D N 0.066 120.378 120.400 -0.146 0.000 2.104 85 D HA -0.125 4.515 4.640 0.000 0.000 0.194 85 D C 2.245 178.554 176.300 0.015 0.000 0.994 85 D CA 1.218 55.233 54.000 0.026 0.000 0.830 85 D CB -0.354 40.513 40.800 0.111 0.000 0.959 85 D HN 0.181 nan 8.370 nan 0.000 0.452 86 V N 0.669 120.551 119.914 -0.053 0.000 2.427 86 V HA -0.177 3.943 4.120 0.000 0.000 0.248 86 V C 2.638 178.679 176.094 -0.089 0.000 1.051 86 V CA 0.888 63.153 62.300 -0.059 0.000 1.048 86 V CB -0.341 31.418 31.823 -0.107 0.000 0.666 86 V HN 0.050 nan 8.190 nan 0.000 0.456 87 V N -0.860 118.941 119.914 -0.187 0.000 2.307 87 V HA -0.278 3.842 4.120 0.000 0.000 0.245 87 V C 2.162 178.172 176.094 -0.140 0.000 1.045 87 V CA 2.138 64.322 62.300 -0.194 0.000 1.024 87 V CB -0.804 30.853 31.823 -0.276 0.000 0.651 87 V HN 0.553 nan 8.190 nan 0.000 0.449 88 Y N 0.279 120.515 120.300 -0.107 0.000 2.274 88 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 88 Y C 2.526 178.431 175.900 0.009 0.000 1.145 88 Y CA 0.768 58.753 58.100 -0.192 0.000 1.203 88 Y CB -0.428 37.627 38.460 -0.674 0.000 0.984 88 Y HN 0.242 nan 8.280 nan 0.000 0.533 89 A N 0.375 123.336 122.820 0.236 0.000 1.873 89 A HA -0.133 4.187 4.320 0.000 0.000 0.215 89 A C 2.164 179.810 177.584 0.103 0.000 1.186 89 A CA 1.277 53.466 52.037 0.254 0.000 0.616 89 A CB -0.996 18.108 19.000 0.173 0.000 0.823 89 A HN 0.448 nan 8.150 nan 0.000 0.442 90 L N -0.475 120.774 121.223 0.045 0.000 2.046 90 L HA -0.220 4.120 4.340 0.000 0.000 0.208 90 L C 2.642 179.542 176.870 0.051 0.000 1.077 90 L CA 1.988 56.840 54.840 0.021 0.000 0.747 90 L CB -0.411 41.657 42.059 0.014 0.000 0.896 90 L HN 0.499 nan 8.230 nan 0.000 0.432 91 K N 1.113 121.559 120.400 0.077 0.000 1.991 91 K HA -0.250 4.070 4.320 0.000 0.000 0.212 91 K C 2.219 178.867 176.600 0.080 0.000 1.049 91 K CA 2.036 58.375 56.287 0.086 0.000 0.932 91 K CB -0.165 32.407 32.500 0.119 0.000 0.717 91 K HN 0.283 nan 8.250 nan 0.000 0.441 92 R N 0.368 120.931 120.500 0.105 0.000 2.341 92 R HA -0.115 4.225 4.340 0.000 0.000 0.213 92 R C 1.062 177.392 176.300 0.049 0.000 1.082 92 R CA 1.398 57.551 56.100 0.088 0.000 1.017 92 R CB -0.120 30.259 30.300 0.133 0.000 0.860 92 R HN 0.385 nan 8.270 nan 0.000 0.473 93 Q N 0.353 120.174 119.800 0.035 0.000 2.220 93 Q HA 0.156 4.496 4.340 0.000 0.000 0.205 93 Q C 0.290 176.305 176.000 0.026 0.000 0.865 93 Q CA 0.259 56.069 55.803 0.011 0.000 0.960 93 Q CB 1.214 29.934 28.738 -0.030 0.000 1.097 93 Q HN 0.634 nan 8.270 nan 0.000 0.493 94 G N 2.528 111.348 108.800 0.034 0.000 2.249 94 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 94 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 94 G C 0.131 175.054 174.900 0.039 0.000 1.036 94 G CA 0.069 45.188 45.100 0.033 0.000 0.824 94 G HN 0.203 nan 8.290 nan 0.000 0.504 95 R N 0.498 121.027 120.500 0.047 0.000 2.989 95 R HA 0.203 4.543 4.340 0.000 0.000 0.340 95 R C 0.378 176.699 176.300 0.035 0.000 1.205 95 R CA -0.253 55.882 56.100 0.059 0.000 1.235 95 R CB -0.215 30.163 30.300 0.130 0.000 1.394 95 R HN 0.262 nan 8.270 nan 0.000 0.598 96 T N 2.142 116.704 114.554 0.012 0.000 2.891 96 T HA -0.031 4.319 4.350 0.000 0.000 0.296 96 T C 0.139 174.822 174.700 -0.029 0.000 1.025 96 T CA 0.580 62.685 62.100 0.008 0.000 1.149 96 T CB 0.281 69.143 68.868 -0.011 0.000 1.007 96 T HN 0.154 nan 8.240 nan 0.000 0.528 97 L N 5.106 126.359 121.223 0.050 0.000 2.362 97 L HA 0.543 4.883 4.340 0.000 0.000 0.275 97 L C -1.459 175.577 176.870 0.277 0.000 0.998 97 L CA -0.814 54.081 54.840 0.091 0.000 0.820 97 L CB 1.003 43.121 42.059 0.098 0.000 1.270 97 L HN 0.444 nan 8.230 nan 0.000 0.415 98 Y N 3.726 124.090 120.300 0.107 0.000 2.334 98 Y HA 0.655 5.205 4.550 0.001 0.000 0.328 98 Y C 1.246 177.216 175.900 0.116 0.000 1.130 98 Y CA -0.932 57.220 58.100 0.087 0.000 1.163 98 Y CB 1.830 40.318 38.460 0.046 0.000 1.207 98 Y HN 0.766 nan 8.280 nan 0.000 0.471 99 G N 1.075 109.990 108.800 0.192 0.000 2.229 99 G HA2 -0.231 3.729 3.960 0.000 0.000 0.189 99 G HA3 -0.231 3.729 3.960 0.000 0.000 0.189 99 G C 0.068 174.789 174.900 -0.300 0.000 1.000 99 G CA -0.375 44.686 45.100 -0.065 0.000 0.663 99 G HN 0.471 nan 8.290 nan 0.000 0.493 100 F N 1.643 121.600 119.950 0.013 0.000 2.764 100 F HA 0.542 5.069 4.527 -0.000 0.000 0.310 100 F C 1.327 177.100 175.800 -0.045 0.000 1.124 100 F CA 0.669 58.660 58.000 -0.015 0.000 1.252 100 F CB 1.274 40.265 39.000 -0.016 0.000 1.010 100 F HN 0.839 nan 8.300 nan 0.000 0.518 101 G N -0.362 108.475 108.800 0.061 0.000 2.483 101 G HA2 0.387 4.347 3.960 0.000 0.000 0.521 101 G HA3 0.387 4.347 3.960 0.000 0.000 0.521 101 G C 0.076 174.970 174.900 -0.012 0.000 1.278 101 G CA -0.352 44.751 45.100 0.006 0.000 0.965 101 G HN 0.992 nan 8.290 nan 0.000 0.504 102 G N 0.000 108.787 108.800 -0.022 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 45.100 45.100 0.000 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925