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 2bkr_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMLIKVKTLT GKEIEIDIEP TDKVERIKER VEEKEGIPPQ QQRLIYSGKQ DATA SEQUENCE MNDEKTAADY KILGGSVLHL VLALRGG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.000 0 S C 0.000 174.594 174.600 -0.010 0.000 0.000 0 S CA 0.000 58.195 58.200 -0.009 0.000 0.000 0 S CB 0.000 63.196 63.200 -0.008 0.000 0.000 1 M N 2.691 122.283 119.600 -0.014 0.000 2.243 1 M HA 0.594 5.075 4.480 0.002 0.000 0.324 1 M C -1.869 174.419 176.300 -0.022 0.000 1.031 1 M CA -0.825 54.465 55.300 -0.017 0.000 0.949 1 M CB 1.774 34.362 32.600 -0.021 0.000 1.615 1 M HN 0.386 nan 8.290 nan 0.000 0.430 2 L N 6.880 128.092 121.223 -0.019 0.000 2.260 2 L HA 0.589 4.929 4.340 0.002 0.000 0.289 2 L C -0.610 176.243 176.870 -0.029 0.000 1.057 2 L CA -0.083 54.744 54.840 -0.022 0.000 0.811 2 L CB 0.659 42.708 42.059 -0.016 0.000 1.184 2 L HN 0.636 nan 8.230 nan 0.000 0.429 3 I N 0.966 121.512 120.570 -0.040 0.000 3.133 3 I HA 0.638 4.809 4.170 0.002 0.000 0.311 3 I C -0.748 175.338 176.117 -0.051 0.000 1.072 3 I CA -1.014 60.255 61.300 -0.052 0.000 1.015 3 I CB 1.897 39.847 38.000 -0.083 0.000 1.233 3 I HN 0.370 nan 8.210 nan 0.000 0.473 4 K N 1.941 122.305 120.400 -0.060 0.000 2.259 4 K HA 0.689 5.010 4.320 0.002 0.000 0.252 4 K C -1.525 175.019 176.600 -0.094 0.000 0.936 4 K CA -0.888 55.360 56.287 -0.065 0.000 0.810 4 K CB 2.779 35.243 32.500 -0.060 0.000 1.143 4 K HN 0.430 nan 8.250 nan 0.000 0.427 5 V N 3.116 122.978 119.914 -0.087 0.000 2.376 5 V HA 0.246 4.367 4.120 0.002 0.000 0.287 5 V C -0.443 175.593 176.094 -0.096 0.000 1.015 5 V CA -0.815 61.426 62.300 -0.099 0.000 0.834 5 V CB 1.306 33.089 31.823 -0.067 0.000 1.001 5 V HN 0.632 nan 8.190 nan 0.000 0.428 6 K N 3.403 123.710 120.400 -0.155 0.000 2.211 6 K HA 0.554 4.875 4.320 0.002 0.000 0.275 6 K C 0.508 177.109 176.600 0.002 0.000 1.024 6 K CA -0.343 55.887 56.287 -0.095 0.000 0.887 6 K CB 1.253 33.650 32.500 -0.172 0.000 1.084 6 K HN 0.861 nan 8.250 nan 0.000 0.463 7 T N 0.562 115.130 114.554 0.023 0.000 2.788 7 T HA 0.194 4.545 4.350 0.002 0.000 0.280 7 T C 1.333 176.074 174.700 0.069 0.000 0.984 7 T CA -0.704 61.421 62.100 0.043 0.000 0.972 7 T CB 0.482 69.363 68.868 0.022 0.000 1.039 7 T HN 0.560 nan 8.240 nan 0.000 0.530 8 L N 0.726 121.981 121.223 0.054 0.000 2.610 8 L HA 0.086 4.427 4.340 0.002 0.000 0.232 8 L C 2.345 179.234 176.870 0.032 0.000 1.149 8 L CA 0.930 55.797 54.840 0.046 0.000 0.872 8 L CB -0.699 41.377 42.059 0.028 0.000 0.992 8 L HN 0.978 nan 8.230 nan 0.000 0.447 9 T N -4.895 109.675 114.554 0.028 0.000 3.092 9 T HA 0.328 4.679 4.350 0.002 0.000 0.258 9 T C 1.366 176.079 174.700 0.022 0.000 1.031 9 T CA 0.404 62.516 62.100 0.020 0.000 0.925 9 T CB 0.888 69.764 68.868 0.013 0.000 1.036 9 T HN 0.375 nan 8.240 nan 0.000 0.544 10 G N 0.964 109.783 108.800 0.032 0.000 2.195 10 G HA2 -0.272 3.689 3.960 0.002 0.000 0.246 10 G HA3 -0.272 3.689 3.960 0.002 0.000 0.246 10 G C 0.186 175.097 174.900 0.019 0.000 0.984 10 G CA 0.091 45.210 45.100 0.031 0.000 0.633 10 G HN 0.768 nan 8.290 nan 0.000 0.525 11 K N 1.126 121.534 120.400 0.013 0.000 2.451 11 K HA 0.447 4.768 4.320 0.002 0.000 0.280 11 K C 0.247 176.844 176.600 -0.005 0.000 1.020 11 K CA 0.485 56.774 56.287 0.003 0.000 1.008 11 K CB 0.473 32.975 32.500 0.002 0.000 0.917 11 K HN 0.532 nan 8.250 nan 0.000 0.478 12 E N 3.033 123.227 120.200 -0.011 0.000 2.145 12 E HA 0.342 4.693 4.350 0.002 0.000 0.270 12 E C -0.594 175.992 176.600 -0.024 0.000 0.906 12 E CA -0.434 55.952 56.400 -0.024 0.000 0.761 12 E CB 1.285 30.970 29.700 -0.025 0.000 1.116 12 E HN 0.531 nan 8.360 nan 0.000 0.408 13 I N 2.791 123.343 120.570 -0.031 0.000 2.336 13 I HA 0.152 4.323 4.170 0.002 0.000 0.292 13 I C 0.278 176.375 176.117 -0.032 0.000 0.991 13 I CA -0.455 60.829 61.300 -0.027 0.000 1.227 13 I CB 1.018 39.002 38.000 -0.027 0.000 1.366 13 I HN 0.315 nan 8.210 nan 0.000 0.466 14 E N 6.496 126.680 120.200 -0.026 0.000 2.249 14 E HA 0.534 4.885 4.350 0.002 0.000 0.280 14 E C -0.835 175.749 176.600 -0.027 0.000 1.016 14 E CA -0.617 55.767 56.400 -0.028 0.000 0.830 14 E CB 1.944 31.631 29.700 -0.021 0.000 1.081 14 E HN 0.303 nan 8.360 nan 0.000 0.395 15 I N 2.238 122.789 120.570 -0.032 0.000 2.569 15 I HA 0.189 4.360 4.170 0.002 0.000 0.290 15 I C -0.650 175.448 176.117 -0.030 0.000 1.088 15 I CA -0.801 60.481 61.300 -0.031 0.000 1.047 15 I CB 1.907 39.884 38.000 -0.038 0.000 1.237 15 I HN 0.434 nan 8.210 nan 0.000 0.421 16 D N 6.741 127.127 120.400 -0.024 0.000 2.317 16 D HA 0.572 5.213 4.640 0.002 0.000 0.234 16 D C -0.356 175.931 176.300 -0.023 0.000 1.112 16 D CA -0.018 53.969 54.000 -0.022 0.000 0.840 16 D CB 1.060 41.850 40.800 -0.016 0.000 1.078 16 D HN 0.487 nan 8.370 nan 0.000 0.486 17 I N -0.797 119.757 120.570 -0.026 0.000 3.002 17 I HA 0.569 4.740 4.170 0.002 0.000 0.310 17 I C -0.394 175.710 176.117 -0.020 0.000 1.087 17 I CA -0.862 60.423 61.300 -0.026 0.000 1.017 17 I CB 2.412 40.390 38.000 -0.036 0.000 1.226 17 I HN -0.091 nan 8.210 nan 0.000 0.443 18 E N 3.123 123.313 120.200 -0.016 0.000 2.242 18 E HA 0.329 4.680 4.350 0.002 0.000 0.275 18 E C -2.068 174.526 176.600 -0.011 0.000 1.002 18 E CA -1.875 54.518 56.400 -0.011 0.000 0.841 18 E CB 1.643 31.339 29.700 -0.008 0.000 1.109 18 E HN 0.440 nan 8.360 nan 0.000 0.394 19 P HA -0.153 nan 4.420 nan 0.000 0.217 19 P C 1.142 178.442 177.300 -0.000 0.000 1.148 19 P CA 1.670 64.767 63.100 -0.005 0.000 0.828 19 P CB 0.060 31.759 31.700 -0.002 0.000 0.783 20 T N -5.092 109.461 114.554 -0.001 0.000 3.118 20 T HA 0.007 4.358 4.350 0.002 0.000 0.260 20 T C 0.542 175.244 174.700 0.003 0.000 1.139 20 T CA 0.029 62.129 62.100 0.001 0.000 1.085 20 T CB -0.783 68.084 68.868 -0.001 0.000 0.934 20 T HN -0.038 nan 8.240 nan 0.000 0.518 21 D N 2.602 123.003 120.400 0.001 0.000 2.425 21 D HA 0.193 4.834 4.640 0.002 0.000 0.247 21 D C 0.276 176.584 176.300 0.012 0.000 1.147 21 D CA 0.149 54.150 54.000 0.002 0.000 0.879 21 D CB 0.791 41.587 40.800 -0.006 0.000 1.179 21 D HN 0.388 nan 8.370 nan 0.000 0.456 22 K N 1.027 121.436 120.400 0.015 0.000 2.319 22 K HA 0.071 4.392 4.320 0.002 0.000 0.265 22 K C 1.258 177.873 176.600 0.025 0.000 1.000 22 K CA -0.651 55.653 56.287 0.028 0.000 0.943 22 K CB 0.905 33.419 32.500 0.024 0.000 0.950 22 K HN 0.106 nan 8.250 nan 0.000 0.485 23 V N 1.302 121.242 119.914 0.043 0.000 2.392 23 V HA -0.265 3.856 4.120 0.002 0.000 0.249 23 V C 2.536 178.630 176.094 -0.000 0.000 1.059 23 V CA 2.258 64.567 62.300 0.015 0.000 1.051 23 V CB -0.498 31.338 31.823 0.023 0.000 0.658 23 V HN 0.886 nan 8.190 nan 0.000 0.455 24 E N 0.229 120.435 120.200 0.011 0.000 2.171 24 E HA -0.318 4.033 4.350 0.002 0.000 0.197 24 E C 2.300 178.899 176.600 -0.002 0.000 0.997 24 E CA 1.807 58.209 56.400 0.004 0.000 0.810 24 E CB -0.413 29.293 29.700 0.010 0.000 0.738 24 E HN 0.656 nan 8.360 nan 0.000 0.467 25 R N 0.136 120.635 120.500 -0.002 0.000 2.092 25 R HA 0.112 4.453 4.340 0.002 0.000 0.231 25 R C 2.418 178.710 176.300 -0.014 0.000 1.119 25 R CA 1.827 57.923 56.100 -0.006 0.000 0.970 25 R CB -0.714 29.583 30.300 -0.004 0.000 0.864 25 R HN 0.526 nan 8.270 nan 0.000 0.440 26 I N 0.670 121.228 120.570 -0.020 0.000 2.208 26 I HA -0.317 3.854 4.170 0.002 0.000 0.245 26 I C 2.037 178.138 176.117 -0.027 0.000 1.097 26 I CA 1.632 62.914 61.300 -0.031 0.000 1.363 26 I CB -0.336 37.635 38.000 -0.049 0.000 1.051 26 I HN 0.160 nan 8.210 nan 0.000 0.413 27 K N 0.848 121.234 120.400 -0.023 0.000 2.063 27 K HA -0.217 4.104 4.320 0.002 0.000 0.208 27 K C 1.978 178.570 176.600 -0.014 0.000 1.048 27 K CA 1.644 57.920 56.287 -0.018 0.000 0.928 27 K CB -0.235 32.257 32.500 -0.013 0.000 0.713 27 K HN 0.433 nan 8.250 nan 0.000 0.442 28 E N 0.446 120.639 120.200 -0.011 0.000 2.153 28 E HA -0.159 4.192 4.350 0.002 0.000 0.194 28 E C 2.050 178.643 176.600 -0.011 0.000 0.988 28 E CA 0.895 57.289 56.400 -0.009 0.000 0.811 28 E CB 0.014 29.710 29.700 -0.007 0.000 0.746 28 E HN 0.277 nan 8.360 nan 0.000 0.466 29 R N 0.356 120.848 120.500 -0.014 0.000 2.115 29 R HA -0.036 4.304 4.340 0.002 0.000 0.226 29 R C 2.391 178.681 176.300 -0.016 0.000 1.100 29 R CA 0.744 56.834 56.100 -0.016 0.000 0.980 29 R CB -0.200 30.088 30.300 -0.019 0.000 0.875 29 R HN 0.021 nan 8.270 nan 0.000 0.445 30 V N 1.441 121.344 119.914 -0.018 0.000 2.515 30 V HA -0.223 3.897 4.120 0.002 0.000 0.250 30 V C 2.292 178.379 176.094 -0.012 0.000 1.058 30 V CA 1.712 64.001 62.300 -0.017 0.000 1.064 30 V CB -0.432 31.379 31.823 -0.019 0.000 0.675 30 V HN 0.363 nan 8.190 nan 0.000 0.461 31 E N 0.276 120.470 120.200 -0.011 0.000 2.051 31 E HA -0.261 4.090 4.350 0.002 0.000 0.192 31 E C 2.220 178.815 176.600 -0.007 0.000 0.991 31 E CA 1.611 58.006 56.400 -0.008 0.000 0.799 31 E CB -0.061 29.635 29.700 -0.007 0.000 0.748 31 E HN 0.706 nan 8.360 nan 0.000 0.449 32 E N 0.199 120.395 120.200 -0.008 0.000 2.118 32 E HA -0.199 4.152 4.350 0.002 0.000 0.195 32 E C 2.137 178.732 176.600 -0.008 0.000 0.992 32 E CA 0.989 57.385 56.400 -0.007 0.000 0.804 32 E CB 0.055 29.751 29.700 -0.008 0.000 0.741 32 E HN 0.132 nan 8.360 nan 0.000 0.458 33 K N 0.056 120.451 120.400 -0.009 0.000 2.098 33 K HA -0.030 4.291 4.320 0.002 0.000 0.203 33 K C 1.620 178.215 176.600 -0.008 0.000 1.051 33 K CA 0.757 57.038 56.287 -0.009 0.000 0.957 33 K CB 0.359 32.852 32.500 -0.012 0.000 0.738 33 K HN -0.002 nan 8.250 nan 0.000 0.447 34 E N -0.986 119.209 120.200 -0.008 0.000 2.511 34 E HA 0.080 4.431 4.350 0.002 0.000 0.209 34 E C 0.847 177.444 176.600 -0.005 0.000 0.986 34 E CA 0.398 56.794 56.400 -0.006 0.000 0.974 34 E CB 1.275 30.971 29.700 -0.007 0.000 1.030 34 E HN 0.452 nan 8.360 nan 0.000 0.490 35 G N 2.263 111.060 108.800 -0.005 0.000 2.168 35 G HA2 -0.301 3.660 3.960 0.002 0.000 0.263 35 G HA3 -0.301 3.660 3.960 0.002 0.000 0.263 35 G C 0.395 175.293 174.900 -0.003 0.000 0.977 35 G CA 0.493 45.591 45.100 -0.004 0.000 0.659 35 G HN 0.284 nan 8.290 nan 0.000 0.533 36 I N 1.699 122.266 120.570 -0.004 0.000 2.337 36 I HA 0.273 4.444 4.170 0.002 0.000 0.291 36 I C -1.934 174.181 176.117 -0.003 0.000 1.046 36 I CA -2.273 59.025 61.300 -0.003 0.000 1.324 36 I CB 1.132 39.130 38.000 -0.003 0.000 1.409 36 I HN -0.151 nan 8.210 nan 0.000 0.494 37 P HA 0.073 nan 4.420 nan 0.000 0.265 37 P C -2.045 175.254 177.300 -0.002 0.000 1.193 37 P CA -0.951 62.148 63.100 -0.002 0.000 0.765 37 P CB 0.197 31.897 31.700 -0.001 0.000 0.823 38 P HA -0.198 nan 4.420 nan 0.000 0.218 38 P C 1.074 178.373 177.300 -0.002 0.000 1.148 38 P CA 1.560 64.658 63.100 -0.003 0.000 0.822 38 P CB -0.123 31.575 31.700 -0.003 0.000 0.784 39 Q N -0.686 119.114 119.800 -0.000 0.000 2.291 39 Q HA -0.122 4.219 4.340 0.002 0.000 0.205 39 Q C 1.832 177.833 176.000 0.001 0.000 0.970 39 Q CA 1.157 56.961 55.803 0.001 0.000 0.876 39 Q CB -0.725 28.014 28.738 0.002 0.000 0.935 39 Q HN 0.457 nan 8.270 nan 0.000 0.455 40 Q N -0.227 119.573 119.800 0.000 0.000 2.360 40 Q HA 0.088 4.429 4.340 0.002 0.000 0.202 40 Q C -0.211 175.789 176.000 0.001 0.000 0.915 40 Q CA 0.050 55.854 55.803 0.001 0.000 0.943 40 Q CB 0.571 29.310 28.738 0.001 0.000 1.064 40 Q HN 0.448 nan 8.270 nan 0.000 0.511 41 Q N 0.965 120.764 119.800 -0.001 0.000 2.230 41 Q HA 0.398 4.739 4.340 0.002 0.000 0.253 41 Q C -0.499 175.499 176.000 -0.003 0.000 0.919 41 Q CA -0.341 55.460 55.803 -0.002 0.000 0.908 41 Q CB 1.329 30.063 28.738 -0.006 0.000 1.245 41 Q HN -0.031 nan 8.270 nan 0.000 0.437 42 R N 2.108 122.607 120.500 -0.001 0.000 2.686 42 R HA 0.573 4.914 4.340 0.002 0.000 0.286 42 R C -1.030 175.267 176.300 -0.005 0.000 0.969 42 R CA -0.738 55.359 56.100 -0.004 0.000 0.898 42 R CB 1.390 31.690 30.300 0.000 0.000 1.183 42 R HN 0.540 nan 8.270 nan 0.000 0.456 43 L N 4.194 125.404 121.223 -0.022 0.000 2.341 43 L HA 0.636 4.977 4.340 0.002 0.000 0.278 43 L C 0.074 176.927 176.870 -0.028 0.000 1.005 43 L CA -0.987 53.837 54.840 -0.026 0.000 0.818 43 L CB 1.806 43.826 42.059 -0.065 0.000 1.259 43 L HN 0.592 nan 8.230 nan 0.000 0.418 44 I N 0.178 120.766 120.570 0.030 0.000 2.740 44 I HA 0.710 4.881 4.170 0.002 0.000 0.303 44 I C -1.563 174.651 176.117 0.161 0.000 1.044 44 I CA -0.886 60.443 61.300 0.049 0.000 1.064 44 I CB 2.364 40.392 38.000 0.046 0.000 1.249 44 I HN 0.511 nan 8.210 nan 0.000 0.433 45 Y N 2.771 123.043 120.300 -0.046 0.000 2.521 45 Y HA 0.308 4.858 4.550 0.001 0.000 0.328 45 Y C 0.120 176.025 175.900 0.009 0.000 1.151 45 Y CA -0.726 57.366 58.100 -0.014 0.000 1.054 45 Y CB 1.954 40.364 38.460 -0.084 0.000 1.338 45 Y HN 0.846 nan 8.280 nan 0.000 0.453 46 S N 3.279 118.651 115.700 -0.547 0.000 3.614 46 S HA -0.118 4.353 4.470 0.002 0.000 0.360 46 S C 1.046 175.564 174.600 -0.136 0.000 1.023 46 S CA 1.918 59.886 58.200 -0.388 0.000 1.114 46 S CB -1.751 61.233 63.200 -0.361 0.000 0.907 46 S HN 2.291 nan 8.310 nan 0.000 0.470 47 G N -0.560 108.184 108.800 -0.095 0.000 2.176 47 G HA2 -0.288 3.673 3.960 0.002 0.000 0.253 47 G HA3 -0.288 3.673 3.960 0.002 0.000 0.253 47 G C -0.173 174.716 174.900 -0.019 0.000 0.979 47 G CA 0.743 45.813 45.100 -0.051 0.000 0.641 47 G HN 0.710 nan 8.290 nan 0.000 0.530 48 K N -0.003 120.397 120.400 0.001 0.000 2.480 48 K HA 0.489 4.810 4.320 0.002 0.000 0.258 48 K C 0.350 176.957 176.600 0.012 0.000 0.990 48 K CA -0.858 55.443 56.287 0.024 0.000 0.857 48 K CB 1.504 34.046 32.500 0.070 0.000 1.384 48 K HN 0.366 nan 8.250 nan 0.000 0.446 49 Q N 1.532 121.339 119.800 0.012 0.000 2.443 49 Q HA 0.292 4.633 4.340 0.002 0.000 0.232 49 Q C -0.742 175.221 176.000 -0.063 0.000 1.026 49 Q CA -0.091 55.704 55.803 -0.014 0.000 0.924 49 Q CB 0.661 29.402 28.738 0.006 0.000 1.256 49 Q HN 0.451 nan 8.270 nan 0.000 0.519 50 M N 2.200 121.713 119.600 -0.146 0.000 2.243 50 M HA 0.283 4.764 4.480 0.002 0.000 0.324 50 M C -0.444 175.839 176.300 -0.027 0.000 1.031 50 M CA -0.905 54.198 55.300 -0.329 0.000 0.949 50 M CB 1.584 33.822 32.600 -0.604 0.000 1.615 50 M HN 0.618 nan 8.290 nan 0.000 0.430 51 N N 2.675 121.493 118.700 0.198 0.000 2.429 51 N HA -0.059 4.682 4.740 0.002 0.000 0.271 51 N C 0.285 175.880 175.510 0.142 0.000 1.272 51 N CA 0.563 53.719 53.050 0.176 0.000 0.921 51 N CB 0.612 39.226 38.487 0.212 0.000 1.128 51 N HN 0.606 nan 8.380 nan 0.000 0.481 52 D N 2.338 122.780 120.400 0.070 0.000 2.220 52 D HA -0.190 4.451 4.640 0.002 0.000 0.198 52 D C 0.776 177.111 176.300 0.059 0.000 1.001 52 D CA 1.379 55.409 54.000 0.049 0.000 0.875 52 D CB 0.383 41.201 40.800 0.030 0.000 0.921 52 D HN 0.637 nan 8.370 nan 0.000 0.454 53 E N 0.066 120.305 120.200 0.066 0.000 2.474 53 E HA 0.054 4.405 4.350 0.002 0.000 0.194 53 E C 0.527 177.160 176.600 0.056 0.000 1.041 53 E CA 0.209 56.638 56.400 0.050 0.000 0.874 53 E CB 0.453 30.175 29.700 0.035 0.000 0.914 53 E HN 0.351 nan 8.360 nan 0.000 0.498 54 K N 0.971 121.430 120.400 0.098 0.000 2.109 54 K HA 0.249 4.570 4.320 0.002 0.000 0.243 54 K C 0.550 177.216 176.600 0.110 0.000 1.006 54 K CA -0.245 56.090 56.287 0.079 0.000 0.917 54 K CB 1.013 33.543 32.500 0.050 0.000 1.081 54 K HN -0.041 nan 8.250 nan 0.000 0.468 55 T N -2.519 112.072 114.554 0.063 0.000 2.944 55 T HA 0.355 4.706 4.350 0.002 0.000 0.284 55 T C 1.247 176.017 174.700 0.117 0.000 1.010 55 T CA -0.498 61.642 62.100 0.067 0.000 1.025 55 T CB 1.615 70.496 68.868 0.022 0.000 1.079 55 T HN 0.539 nan 8.240 nan 0.000 0.516 56 A N 1.259 124.124 122.820 0.075 0.000 1.917 56 A HA 0.042 4.363 4.320 0.002 0.000 0.219 56 A C 2.610 180.229 177.584 0.060 0.000 1.182 56 A CA 2.249 54.319 52.037 0.055 0.000 0.633 56 A CB -1.601 17.394 19.000 -0.009 0.000 0.819 56 A HN 1.317 nan 8.150 nan 0.000 0.448 57 A N -0.299 122.540 122.820 0.031 0.000 1.933 57 A HA -0.178 4.143 4.320 0.002 0.000 0.218 57 A C 1.742 179.328 177.584 0.003 0.000 1.175 57 A CA 1.805 53.853 52.037 0.018 0.000 0.628 57 A CB -0.571 18.431 19.000 0.004 0.000 0.814 57 A HN 0.491 nan 8.150 nan 0.000 0.444 58 D N -1.227 119.153 120.400 -0.033 0.000 2.149 58 D HA -0.153 4.488 4.640 0.002 0.000 0.198 58 D C 0.885 177.060 176.300 -0.209 0.000 0.990 58 D CA 1.337 55.246 54.000 -0.152 0.000 0.839 58 D CB -0.288 40.352 40.800 -0.267 0.000 0.948 58 D HN 0.627 nan 8.370 nan 0.000 0.460 59 Y N 0.335 120.658 120.300 0.038 0.000 2.470 59 Y HA 0.025 4.576 4.550 0.003 0.000 0.284 59 Y C 0.604 176.588 175.900 0.141 0.000 1.188 59 Y CA -0.127 58.028 58.100 0.093 0.000 1.269 59 Y CB 0.013 38.519 38.460 0.076 0.000 1.094 59 Y HN -0.295 nan 8.280 nan 0.000 0.518 60 K N -0.032 120.473 120.400 0.175 0.000 3.035 60 K HA -0.225 4.096 4.320 0.002 0.000 0.262 60 K C -0.004 176.695 176.600 0.165 0.000 1.024 60 K CA 0.709 57.087 56.287 0.152 0.000 0.748 60 K CB -3.091 29.500 32.500 0.153 0.000 1.247 60 K HN 0.474 nan 8.250 nan 0.000 0.482 61 I N 0.498 121.098 120.570 0.050 0.000 2.496 61 I HA 0.314 4.485 4.170 0.002 0.000 0.285 61 I C 1.034 177.135 176.117 -0.026 0.000 1.080 61 I CA -0.103 61.133 61.300 -0.107 0.000 1.404 61 I CB 0.462 38.302 38.000 -0.267 0.000 1.403 61 I HN 0.191 nan 8.210 nan 0.000 0.539 62 L N 4.507 125.728 121.223 -0.002 0.000 2.283 62 L HA 0.596 4.937 4.340 0.002 0.000 0.259 62 L C 0.645 177.513 176.870 -0.003 0.000 1.027 62 L CA -1.055 53.792 54.840 0.012 0.000 0.828 62 L CB 1.539 43.624 42.059 0.043 0.000 1.380 62 L HN 0.595 nan 8.230 nan 0.000 0.425 63 G N -0.743 108.057 108.800 0.000 0.000 2.321 63 G HA2 0.338 4.299 3.960 0.002 0.000 0.237 63 G HA3 0.338 4.299 3.960 0.002 0.000 0.237 63 G C 0.921 175.825 174.900 0.007 0.000 1.282 63 G CA 0.672 45.770 45.100 -0.003 0.000 0.886 63 G HN 1.085 nan 8.290 nan 0.000 0.528 64 G N 1.132 109.933 108.800 0.001 0.000 2.225 64 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 64 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 64 G C 0.882 175.797 174.900 0.025 0.000 0.988 64 G CA 0.549 45.655 45.100 0.011 0.000 0.625 64 G HN 1.234 nan 8.290 nan 0.000 0.527 65 S N -0.292 115.426 115.700 0.031 0.000 2.558 65 S HA 0.382 4.853 4.470 0.002 0.000 0.287 65 S C 0.469 175.091 174.600 0.036 0.000 1.321 65 S CA 0.347 58.594 58.200 0.078 0.000 1.048 65 S CB 1.736 64.938 63.200 0.003 0.000 0.844 65 S HN 0.854 nan 8.310 nan 0.000 0.512 66 V N 5.007 124.986 119.914 0.109 0.000 2.357 66 V HA 0.353 4.474 4.120 0.002 0.000 0.284 66 V C 0.014 176.129 176.094 0.034 0.000 1.018 66 V CA -0.531 61.765 62.300 -0.007 0.000 0.841 66 V CB 0.793 32.585 31.823 -0.051 0.000 0.991 66 V HN 0.661 nan 8.190 nan 0.000 0.437 67 L N 4.598 125.773 121.223 -0.079 0.000 2.399 67 L HA 0.629 4.970 4.340 0.002 0.000 0.265 67 L C -0.069 176.679 176.870 -0.204 0.000 1.089 67 L CA -0.713 54.111 54.840 -0.026 0.000 0.802 67 L CB 1.013 43.021 42.059 -0.085 0.000 1.180 67 L HN 0.571 nan 8.230 nan 0.000 0.454 68 H N 1.979 121.077 119.070 0.047 0.000 2.492 68 H HA 0.369 4.925 4.556 -0.000 0.000 0.345 68 H C -0.987 174.343 175.328 0.003 0.000 1.136 68 H CA -0.786 55.274 56.048 0.020 0.000 1.202 68 H CB 2.924 32.698 29.762 0.019 0.000 1.524 68 H HN 0.230 nan 8.280 nan 0.000 0.506 69 L N 3.660 124.939 121.223 0.094 0.000 2.280 69 L HA 0.329 4.670 4.340 0.002 0.000 0.287 69 L C -1.144 175.756 176.870 0.051 0.000 1.023 69 L CA -0.483 54.385 54.840 0.046 0.000 0.819 69 L CB 0.867 42.935 42.059 0.015 0.000 1.212 69 L HN 0.284 nan 8.230 nan 0.000 0.420 70 V N 6.220 126.156 119.914 0.036 0.000 2.459 70 V HA 0.436 4.557 4.120 0.002 0.000 0.295 70 V C 0.358 176.460 176.094 0.014 0.000 1.029 70 V CA -0.726 61.589 62.300 0.025 0.000 0.874 70 V CB 1.631 33.465 31.823 0.019 0.000 0.985 70 V HN 0.668 nan 8.190 nan 0.000 0.438 71 L N 3.193 124.422 121.223 0.011 0.000 2.439 71 L HA 0.591 4.932 4.340 0.002 0.000 0.261 71 L C 0.954 177.827 176.870 0.005 0.000 1.153 71 L CA -0.367 54.477 54.840 0.007 0.000 0.808 71 L CB 0.723 42.786 42.059 0.006 0.000 1.126 71 L HN 0.768 nan 8.230 nan 0.000 0.460 72 A N 2.654 125.476 122.820 0.004 0.000 2.462 72 A HA 0.505 4.826 4.320 0.002 0.000 0.243 72 A C -0.425 177.161 177.584 0.003 0.000 1.076 72 A CA -0.020 52.019 52.037 0.003 0.000 0.773 72 A CB 0.005 19.007 19.000 0.003 0.000 1.010 72 A HN 0.581 nan 8.150 nan 0.000 0.493 73 L N 2.416 123.641 121.223 0.003 0.000 2.354 73 L HA 0.781 5.122 4.340 0.002 0.000 0.269 73 L C 0.418 177.290 176.870 0.002 0.000 1.005 73 L CA -0.758 54.084 54.840 0.002 0.000 0.819 73 L CB 1.917 43.977 42.059 0.002 0.000 1.311 73 L HN 1.059 nan 8.230 nan 0.000 0.423 74 R N 1.152 121.654 120.500 0.002 0.000 2.781 74 R HA 0.952 5.293 4.340 0.002 0.000 0.268 74 R C -1.119 175.181 176.300 0.001 0.000 1.047 74 R CA -0.911 55.190 56.100 0.002 0.000 0.925 74 R CB 2.137 32.439 30.300 0.002 0.000 1.246 74 R HN 0.681 nan 8.270 nan 0.000 0.456 75 G N -0.689 108.112 108.800 0.001 0.000 2.411 75 G HA2 0.478 4.439 3.960 0.002 0.000 0.295 75 G HA3 0.478 4.439 3.960 0.002 0.000 0.295 75 G C -1.352 173.549 174.900 0.001 0.000 1.542 75 G CA -0.359 44.742 45.100 0.001 0.000 0.814 75 G HN 0.742 nan 8.290 nan 0.000 0.557 76 G N 0.000 108.801 108.800 0.001 0.000 0.000 76 G HA2 0.000 3.961 3.960 0.002 0.000 0.000 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 76 G CA 0.000 45.101 45.100 0.001 0.000 0.000 76 G HN 0.000 nan 8.290 nan 0.000 0.000