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 2xqd_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.608 176.600 0.014 0.000 0.000 19 K CA 0.000 56.294 56.287 0.012 0.000 0.000 19 K CB 0.000 32.506 32.500 0.010 0.000 0.000 20 A N 2.310 125.140 122.820 0.018 0.000 2.550 20 A HA 0.570 4.890 4.320 0.000 0.000 0.282 20 A C -1.344 176.259 177.584 0.033 0.000 1.071 20 A CA -0.807 51.243 52.037 0.022 0.000 0.838 20 A CB 0.810 19.821 19.000 0.017 0.000 1.361 20 A HN 0.039 nan 8.150 nan 0.000 0.408 21 K N 1.716 122.138 120.400 0.037 0.000 2.569 21 K HA 0.017 4.337 4.320 0.000 0.000 0.280 21 K C 1.405 178.050 176.600 0.075 0.000 0.984 21 K CA 0.151 56.469 56.287 0.052 0.000 1.064 21 K CB 0.422 32.952 32.500 0.049 0.000 0.866 21 K HN 0.512 nan 8.250 nan 0.000 0.492 22 V N 2.926 122.908 119.914 0.114 0.000 2.759 22 V HA -0.236 3.885 4.120 0.000 0.000 0.256 22 V C 2.413 178.620 176.094 0.189 0.000 1.080 22 V CA 1.640 64.042 62.300 0.171 0.000 1.101 22 V CB -0.621 31.415 31.823 0.355 0.000 0.698 22 V HN 0.731 nan 8.190 nan 0.000 0.477 23 K N 1.276 121.788 120.400 0.187 0.000 1.978 23 K HA -0.175 4.145 4.320 0.000 0.000 0.214 23 K C 2.165 178.850 176.600 0.143 0.000 1.049 23 K CA 1.835 58.244 56.287 0.203 0.000 0.939 23 K CB -0.546 32.048 32.500 0.156 0.000 0.721 23 K HN 0.407 nan 8.250 nan 0.000 0.441 24 A N 0.058 122.934 122.820 0.093 0.000 2.178 24 A HA -0.090 4.230 4.320 0.000 0.000 0.218 24 A C 1.570 179.180 177.584 0.042 0.000 1.157 24 A CA 1.783 53.859 52.037 0.065 0.000 0.689 24 A CB -0.634 18.394 19.000 0.046 0.000 0.787 24 A HN 0.453 nan 8.150 nan 0.000 0.465 25 T N 0.018 114.591 114.554 0.032 0.000 3.361 25 T HA 0.443 4.793 4.350 0.000 0.000 0.251 25 T C -0.071 174.601 174.700 -0.047 0.000 1.131 25 T CA 0.518 62.612 62.100 -0.010 0.000 1.001 25 T CB -0.758 68.096 68.868 -0.023 0.000 1.003 25 T HN 0.304 nan 8.240 nan 0.000 0.558 26 L N -0.568 120.649 121.223 -0.009 0.000 2.545 26 L HA 0.546 4.886 4.340 0.000 0.000 0.258 26 L C 0.802 177.720 176.870 0.079 0.000 0.942 26 L CA -1.203 53.623 54.840 -0.023 0.000 0.855 26 L CB 1.693 43.658 42.059 -0.156 0.000 1.374 26 L HN 0.162 nan 8.230 nan 0.000 0.411 27 G N 0.909 109.753 108.800 0.074 0.000 2.803 27 G HA2 0.235 4.195 3.960 0.000 0.000 0.177 27 G HA3 0.235 4.195 3.960 0.000 0.000 0.177 27 G C -0.229 174.770 174.900 0.165 0.000 1.629 27 G CA -0.375 44.782 45.100 0.095 0.000 1.077 27 G HN 0.649 nan 8.290 nan 0.000 0.556 28 E N -0.311 119.961 120.200 0.120 0.000 2.383 28 E HA 0.447 4.797 4.350 0.000 0.000 0.264 28 E C -0.849 175.882 176.600 0.218 0.000 1.050 28 E CA 0.120 56.588 56.400 0.112 0.000 0.896 28 E CB 1.002 30.733 29.700 0.051 0.000 0.982 28 E HN 0.400 nan 8.360 nan 0.000 0.424 29 F N -0.617 119.339 119.950 0.010 0.000 2.703 29 F HA 0.305 4.832 4.527 0.000 0.000 0.308 29 F C -1.849 173.962 175.800 0.018 0.000 1.126 29 F CA -1.421 56.583 58.000 0.007 0.000 0.959 29 F CB 1.458 40.459 39.000 0.002 0.000 1.297 29 F HN 0.192 nan 8.300 nan 0.000 0.441 30 D N 4.268 124.765 120.400 0.162 0.000 2.485 30 D HA 0.233 4.873 4.640 0.000 0.000 0.221 30 D C -0.077 176.297 176.300 0.123 0.000 1.112 30 D CA -0.415 53.590 54.000 0.008 0.000 0.911 30 D CB 0.685 41.504 40.800 0.032 0.000 1.019 30 D HN 0.780 nan 8.370 nan 0.000 0.516 31 L N 2.165 123.342 121.223 -0.077 0.000 2.391 31 L HA 0.564 4.904 4.340 0.000 0.000 0.249 31 L C 0.481 177.406 176.870 0.092 0.000 1.308 31 L CA -0.233 54.719 54.840 0.187 0.000 1.209 31 L CB 0.097 42.245 42.059 0.149 0.000 1.401 31 L HN 0.255 nan 8.230 nan 0.000 0.416 32 R N 0.294 120.862 120.500 0.112 0.000 2.073 32 R HA 0.022 4.362 4.340 0.000 0.000 0.091 32 R C -0.162 176.209 176.300 0.118 0.000 0.842 32 R CA 0.078 56.238 56.100 0.100 0.000 2.683 32 R CB -0.255 30.074 30.300 0.048 0.000 1.313 32 R HN 0.564 nan 8.270 nan 0.000 0.513 33 D N 1.503 121.943 120.400 0.066 0.000 2.367 33 D HA -0.032 4.608 4.640 0.000 0.000 0.255 33 D C 0.202 176.477 176.300 -0.042 0.000 1.300 33 D CA -0.246 53.726 54.000 -0.048 0.000 0.959 33 D CB 0.135 40.913 40.800 -0.037 0.000 1.064 33 D HN 0.402 nan 8.370 nan 0.000 0.509 34 Y N 2.012 122.336 120.300 0.041 0.000 2.544 34 Y HA 0.267 4.817 4.550 0.000 0.000 0.356 34 Y C 0.971 176.882 175.900 0.018 0.000 1.173 34 Y CA -0.207 57.912 58.100 0.032 0.000 1.318 34 Y CB -0.071 38.404 38.460 0.024 0.000 1.207 34 Y HN 0.247 nan 8.280 nan 0.000 0.490 35 R N -0.135 120.258 120.500 -0.179 0.000 2.568 35 R HA 0.083 4.423 4.340 0.000 0.000 0.254 35 R C -0.347 175.911 176.300 -0.070 0.000 0.925 35 R CA 0.069 56.095 56.100 -0.123 0.000 1.025 35 R CB 0.163 30.324 30.300 -0.232 0.000 1.428 35 R HN 0.374 nan 8.270 nan 0.000 0.573 36 N N 2.296 120.958 118.700 -0.063 0.000 2.605 36 N HA -0.030 4.710 4.740 0.000 0.000 0.282 36 N C 1.008 176.481 175.510 -0.063 0.000 1.206 36 N CA -0.024 52.991 53.050 -0.057 0.000 1.074 36 N CB 0.711 39.168 38.487 -0.050 0.000 1.434 36 N HN -0.013 nan 8.380 nan 0.000 0.506 37 V N -1.455 118.426 119.914 -0.055 0.000 3.546 37 V HA -0.091 4.029 4.120 0.000 0.000 0.272 37 V C 1.050 177.093 176.094 -0.084 0.000 1.228 37 V CA 0.909 63.174 62.300 -0.058 0.000 1.184 37 V CB -0.675 31.122 31.823 -0.042 0.000 0.886 37 V HN 0.499 nan 8.190 nan 0.000 0.508 38 E N 0.340 120.479 120.200 -0.101 0.000 2.201 38 E HA 0.041 4.391 4.350 0.000 0.000 0.193 38 E C 2.028 178.511 176.600 -0.196 0.000 0.957 38 E CA 1.063 57.390 56.400 -0.123 0.000 0.858 38 E CB -0.210 29.430 29.700 -0.100 0.000 0.816 38 E HN 0.602 nan 8.360 nan 0.000 0.475 39 V N 2.272 122.045 119.914 -0.235 0.000 2.326 39 V HA -0.122 3.998 4.120 0.000 0.000 0.238 39 V C 2.682 178.467 176.094 -0.514 0.000 1.038 39 V CA 0.878 62.929 62.300 -0.415 0.000 1.032 39 V CB -0.826 30.749 31.823 -0.414 0.000 0.675 39 V HN 0.056 nan 8.190 nan 0.000 0.467 40 L N 0.159 121.199 121.223 -0.306 0.000 1.976 40 L HA -0.305 4.035 4.340 0.000 0.000 0.223 40 L C 2.643 179.398 176.870 -0.192 0.000 1.081 40 L CA 2.225 56.956 54.840 -0.183 0.000 0.784 40 L CB -0.867 41.178 42.059 -0.024 0.000 0.896 40 L HN 0.307 nan 8.230 nan 0.000 0.438 41 K N 0.499 120.812 120.400 -0.146 0.000 2.163 41 K HA -0.257 4.063 4.320 0.000 0.000 0.210 41 K C 2.034 178.557 176.600 -0.129 0.000 1.048 41 K CA 1.635 57.857 56.287 -0.108 0.000 0.928 41 K CB -0.312 32.128 32.500 -0.100 0.000 0.716 41 K HN 0.105 nan 8.250 nan 0.000 0.459 42 R N -1.306 119.036 120.500 -0.263 0.000 2.339 42 R HA 0.022 4.362 4.340 0.000 0.000 0.199 42 R C 0.793 177.010 176.300 -0.139 0.000 1.018 42 R CA 0.623 56.567 56.100 -0.259 0.000 1.036 42 R CB -0.063 30.005 30.300 -0.386 0.000 0.899 42 R HN 0.272 nan 8.270 nan 0.000 0.473 43 F N -0.777 119.137 119.950 -0.061 0.000 2.653 43 F HA 0.129 4.656 4.527 0.000 0.000 0.304 43 F C 0.046 175.831 175.800 -0.024 0.000 1.092 43 F CA -0.700 57.278 58.000 -0.037 0.000 1.279 43 F CB 0.824 39.809 39.000 -0.025 0.000 1.044 43 F HN -0.094 nan 8.300 nan 0.000 0.564 44 L N 1.151 122.453 121.223 0.131 0.000 2.783 44 L HA 0.190 4.530 4.340 0.000 0.000 0.235 44 L C 1.337 178.236 176.870 0.048 0.000 1.260 44 L CA -0.603 54.280 54.840 0.072 0.000 1.184 44 L CB -1.192 40.886 42.059 0.032 0.000 1.472 44 L HN 0.205 nan 8.230 nan 0.000 0.426 45 S N -0.189 115.546 115.700 0.057 0.000 4.152 45 S HA -0.382 4.088 4.470 0.000 0.000 0.538 45 S C 1.249 175.864 174.600 0.026 0.000 1.066 45 S CA 1.934 60.157 58.200 0.039 0.000 3.499 45 S CB -0.345 62.874 63.200 0.032 0.000 2.223 45 S HN 0.494 nan 8.310 nan 0.000 0.462 46 E N -0.209 120.004 120.200 0.021 0.000 3.762 46 E HA 0.163 4.513 4.350 0.000 0.000 0.198 46 E C 2.235 178.845 176.600 0.016 0.000 1.298 46 E CA 0.943 57.352 56.400 0.015 0.000 1.439 46 E CB -0.933 28.775 29.700 0.014 0.000 2.030 46 E HN 0.847 nan 8.360 nan 0.000 0.547 47 T N -0.398 114.167 114.554 0.019 0.000 2.932 47 T HA -0.086 4.264 4.350 0.000 0.000 0.269 47 T C 1.339 176.056 174.700 0.029 0.000 1.131 47 T CA 1.471 63.585 62.100 0.024 0.000 1.107 47 T CB -0.407 68.477 68.868 0.025 0.000 0.824 47 T HN 0.515 nan 8.240 nan 0.000 0.552 48 G N 0.708 109.523 108.800 0.026 0.000 2.131 48 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 48 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 48 G C -0.166 174.753 174.900 0.031 0.000 1.000 48 G CA -0.126 44.989 45.100 0.024 0.000 0.680 48 G HN 0.668 nan 8.290 nan 0.000 0.514 49 K N -0.082 120.338 120.400 0.034 0.000 2.106 49 K HA 0.644 4.964 4.320 0.000 0.000 0.246 49 K C 0.713 177.334 176.600 0.036 0.000 0.987 49 K CA -1.002 55.307 56.287 0.037 0.000 0.904 49 K CB 1.306 33.827 32.500 0.034 0.000 1.071 49 K HN 0.077 nan 8.250 nan 0.000 0.453 50 I N 3.012 123.602 120.570 0.033 0.000 2.471 50 I HA 0.055 4.225 4.170 0.000 0.000 0.286 50 I C 0.546 176.674 176.117 0.018 0.000 1.079 50 I CA -0.115 61.204 61.300 0.030 0.000 1.398 50 I CB -0.129 37.883 38.000 0.019 0.000 1.403 50 I HN 0.415 nan 8.210 nan 0.000 0.530 51 L N 8.531 129.767 121.223 0.022 0.000 2.439 51 L HA 0.240 4.580 4.340 0.000 0.000 0.269 51 L C -1.699 175.149 176.870 -0.036 0.000 1.179 51 L CA -1.310 53.533 54.840 0.005 0.000 0.828 51 L CB 0.571 42.650 42.059 0.034 0.000 1.106 51 L HN 0.401 nan 8.230 nan 0.000 0.467 52 P HA 0.168 nan 4.420 nan 0.000 0.277 52 P C -0.206 177.062 177.300 -0.055 0.000 1.271 52 P CA -0.478 62.600 63.100 -0.036 0.000 0.795 52 P CB 0.760 32.450 31.700 -0.017 0.000 1.101 53 R N -0.078 120.391 120.500 -0.051 0.000 2.148 53 R HA -0.002 4.338 4.340 0.000 0.000 0.223 53 R C 2.190 178.471 176.300 -0.030 0.000 1.088 53 R CA 0.998 57.066 56.100 -0.053 0.000 0.985 53 R CB -0.258 30.016 30.300 -0.043 0.000 0.880 53 R HN 0.444 nan 8.270 nan 0.000 0.451 54 R N 0.181 120.669 120.500 -0.019 0.000 2.377 54 R HA -0.022 4.318 4.340 0.000 0.000 0.207 54 R C 1.349 177.647 176.300 -0.003 0.000 1.075 54 R CA 0.658 56.753 56.100 -0.008 0.000 1.035 54 R CB 0.095 30.392 30.300 -0.005 0.000 0.857 54 R HN 0.114 nan 8.270 nan 0.000 0.475 55 R N -1.111 119.384 120.500 -0.009 0.000 3.199 55 R HA 0.045 4.385 4.340 0.000 0.000 0.158 55 R C 2.192 178.496 176.300 0.006 0.000 1.302 55 R CA 1.339 57.443 56.100 0.006 0.000 1.139 55 R CB -1.144 29.163 30.300 0.011 0.000 1.304 55 R HN 0.190 nan 8.270 nan 0.000 0.483 56 T N -0.557 113.972 114.554 -0.040 0.000 2.836 56 T HA -0.145 4.205 4.350 0.000 0.000 0.268 56 T C 1.530 176.200 174.700 -0.049 0.000 1.080 56 T CA 1.705 63.737 62.100 -0.112 0.000 1.128 56 T CB -0.567 68.047 68.868 -0.423 0.000 0.839 56 T HN 0.628 nan 8.240 nan 0.000 0.507 57 G N 1.001 109.783 108.800 -0.029 0.000 2.175 57 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 57 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 57 G C 0.097 174.994 174.900 -0.005 0.000 0.979 57 G CA 0.564 45.665 45.100 0.002 0.000 0.663 57 G HN 0.687 nan 8.290 nan 0.000 0.533 58 L N 0.798 121.988 121.223 -0.054 0.000 2.475 58 L HA 0.538 4.878 4.340 0.000 0.000 0.250 58 L C 1.614 178.463 176.870 -0.035 0.000 1.224 58 L CA 0.125 54.938 54.840 -0.044 0.000 0.821 58 L CB 0.574 42.567 42.059 -0.111 0.000 1.141 58 L HN 0.428 nan 8.230 nan 0.000 0.494 59 S N -0.177 115.506 115.700 -0.027 0.000 2.666 59 S HA 0.512 4.982 4.470 0.000 0.000 0.279 59 S C 0.965 175.549 174.600 -0.028 0.000 1.149 59 S CA -0.184 58.002 58.200 -0.023 0.000 1.020 59 S CB 1.029 64.219 63.200 -0.017 0.000 1.127 59 S HN 0.652 nan 8.310 nan 0.000 0.537 60 A N 1.221 124.028 122.820 -0.021 0.000 1.842 60 A HA -0.138 4.182 4.320 0.000 0.000 0.217 60 A C 2.180 179.751 177.584 -0.022 0.000 1.206 60 A CA 2.109 54.133 52.037 -0.020 0.000 0.630 60 A CB -1.383 17.608 19.000 -0.015 0.000 0.839 60 A HN 0.930 nan 8.150 nan 0.000 0.447 61 K N -0.321 120.067 120.400 -0.020 0.000 2.026 61 K HA -0.203 4.117 4.320 0.000 0.000 0.208 61 K C 1.976 178.561 176.600 -0.025 0.000 1.048 61 K CA 1.730 58.005 56.287 -0.020 0.000 0.929 61 K CB -0.258 32.230 32.500 -0.019 0.000 0.713 61 K HN 0.640 nan 8.250 nan 0.000 0.439 62 E N 0.371 120.553 120.200 -0.031 0.000 2.049 62 E HA -0.294 4.056 4.350 0.000 0.000 0.198 62 E C 2.195 178.771 176.600 -0.040 0.000 1.007 62 E CA 1.649 58.027 56.400 -0.036 0.000 0.809 62 E CB -0.109 29.568 29.700 -0.038 0.000 0.749 62 E HN 0.319 nan 8.360 nan 0.000 0.450 63 Q N 1.165 120.932 119.800 -0.056 0.000 2.112 63 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 63 Q C 2.026 178.000 176.000 -0.044 0.000 0.987 63 Q CA 1.665 57.423 55.803 -0.075 0.000 0.858 63 Q CB -0.023 28.671 28.738 -0.073 0.000 0.905 63 Q HN 0.118 nan 8.270 nan 0.000 0.420 64 R N -0.347 120.137 120.500 -0.026 0.000 2.082 64 R HA -0.151 4.189 4.340 0.000 0.000 0.234 64 R C 2.383 178.683 176.300 -0.000 0.000 1.136 64 R CA 1.944 58.037 56.100 -0.012 0.000 0.935 64 R CB -0.645 29.650 30.300 -0.009 0.000 0.842 64 R HN 0.398 nan 8.270 nan 0.000 0.430 65 I N 0.916 121.488 120.570 0.003 0.000 2.194 65 I HA -0.313 3.857 4.170 0.000 0.000 0.246 65 I C 2.511 178.655 176.117 0.045 0.000 1.093 65 I CA 0.931 62.243 61.300 0.020 0.000 1.355 65 I CB -0.407 37.600 38.000 0.012 0.000 1.046 65 I HN 0.189 nan 8.210 nan 0.000 0.413 66 L N 1.522 122.772 121.223 0.045 0.000 1.994 66 L HA -0.178 4.162 4.340 0.000 0.000 0.208 66 L C 2.696 179.608 176.870 0.070 0.000 1.071 66 L CA 2.230 57.123 54.840 0.088 0.000 0.745 66 L CB -0.785 41.292 42.059 0.032 0.000 0.892 66 L HN 0.189 nan 8.230 nan 0.000 0.431 67 A N -0.528 122.308 122.820 0.026 0.000 1.927 67 A HA -0.356 3.964 4.320 0.000 0.000 0.220 67 A C 2.432 180.036 177.584 0.034 0.000 1.185 67 A CA 2.492 54.542 52.037 0.023 0.000 0.639 67 A CB -0.740 18.263 19.000 0.006 0.000 0.820 67 A HN 0.550 nan 8.150 nan 0.000 0.451 68 K N -0.802 119.619 120.400 0.035 0.000 2.031 68 K HA -0.101 4.219 4.320 0.000 0.000 0.205 68 K C 2.248 178.875 176.600 0.045 0.000 1.049 68 K CA 1.920 58.227 56.287 0.033 0.000 0.939 68 K CB -0.378 32.138 32.500 0.025 0.000 0.717 68 K HN 0.626 nan 8.250 nan 0.000 0.438 69 T N -0.617 113.983 114.554 0.076 0.000 2.746 69 T HA -0.122 4.228 4.350 0.000 0.000 0.267 69 T C 1.945 176.708 174.700 0.105 0.000 1.039 69 T CA 1.402 63.572 62.100 0.116 0.000 1.142 69 T CB -0.498 68.472 68.868 0.170 0.000 0.866 69 T HN 0.176 nan 8.240 nan 0.000 0.444 70 I N 1.318 121.942 120.570 0.090 0.000 2.208 70 I HA -0.182 3.988 4.170 0.000 0.000 0.245 70 I C 2.801 178.919 176.117 0.002 0.000 1.097 70 I CA 1.562 62.896 61.300 0.058 0.000 1.363 70 I CB -0.325 37.711 38.000 0.061 0.000 1.051 70 I HN 0.268 nan 8.210 nan 0.000 0.413 71 K N 0.273 120.679 120.400 0.011 0.000 2.209 71 K HA -0.163 4.157 4.320 0.000 0.000 0.204 71 K C 2.217 178.813 176.600 -0.008 0.000 1.048 71 K CA 1.071 57.359 56.287 0.001 0.000 0.940 71 K CB -0.114 32.408 32.500 0.037 0.000 0.729 71 K HN 0.321 nan 8.250 nan 0.000 0.451 72 R N 0.348 120.846 120.500 -0.003 0.000 2.062 72 R HA -0.016 4.324 4.340 0.000 0.000 0.226 72 R C 2.423 178.718 176.300 -0.007 0.000 1.125 72 R CA 1.092 57.172 56.100 -0.034 0.000 0.966 72 R CB -0.305 29.941 30.300 -0.089 0.000 0.861 72 R HN 0.148 nan 8.270 nan 0.000 0.433 73 A N 1.311 124.153 122.820 0.036 0.000 1.917 73 A HA -0.234 4.086 4.320 0.000 0.000 0.219 73 A C 2.078 179.623 177.584 -0.065 0.000 1.182 73 A CA 1.555 53.614 52.037 0.036 0.000 0.633 73 A CB -0.467 18.552 19.000 0.033 0.000 0.819 73 A HN 0.233 nan 8.150 nan 0.000 0.448 74 R N -0.659 119.729 120.500 -0.186 0.000 2.105 74 R HA -0.077 4.263 4.340 0.000 0.000 0.239 74 R C 1.965 178.128 176.300 -0.229 0.000 1.135 74 R CA 1.698 57.518 56.100 -0.467 0.000 0.967 74 R CB -0.440 29.302 30.300 -0.929 0.000 0.861 74 R HN 0.618 nan 8.270 nan 0.000 0.442 75 I N 0.360 120.920 120.570 -0.017 0.000 2.353 75 I HA -0.221 3.949 4.170 0.000 0.000 0.248 75 I C 1.937 178.100 176.117 0.077 0.000 1.119 75 I CA 0.743 62.117 61.300 0.123 0.000 1.417 75 I CB -0.143 37.916 38.000 0.098 0.000 1.078 75 I HN 0.177 nan 8.210 nan 0.000 0.421 76 L N 0.496 121.743 121.223 0.040 0.000 2.275 76 L HA -0.048 4.292 4.340 0.000 0.000 0.215 76 L C 1.722 178.621 176.870 0.049 0.000 1.119 76 L CA 1.743 56.614 54.840 0.052 0.000 0.790 76 L CB -1.189 40.920 42.059 0.084 0.000 0.919 76 L HN 0.573 nan 8.230 nan 0.000 0.443 77 G N -1.232 107.586 108.800 0.031 0.000 2.179 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 77 G C 1.039 175.940 174.900 0.002 0.000 0.990 77 G CA 0.336 45.453 45.100 0.029 0.000 0.646 77 G HN 0.305 nan 8.290 nan 0.000 0.517 78 L N -0.545 120.674 121.223 -0.007 0.000 2.109 78 L HA 0.337 4.677 4.340 0.000 0.000 0.207 78 L C 1.484 178.329 176.870 -0.042 0.000 1.086 78 L CA 0.907 55.740 54.840 -0.012 0.000 0.760 78 L CB -0.220 41.843 42.059 0.007 0.000 0.910 78 L HN 0.204 nan 8.230 nan 0.000 0.437 79 L N 0.066 121.238 121.223 -0.085 0.000 2.330 79 L HA 0.441 4.781 4.340 0.000 0.000 0.271 79 L C -2.267 174.489 176.870 -0.190 0.000 1.013 79 L CA -1.969 52.800 54.840 -0.118 0.000 0.816 79 L CB 1.854 43.840 42.059 -0.123 0.000 1.287 79 L HN -0.206 nan 8.230 nan 0.000 0.435 80 P HA 0.143 nan 4.420 nan 0.000 0.277 80 P C -0.035 177.158 177.300 -0.178 0.000 1.240 80 P CA -0.183 62.859 63.100 -0.098 0.000 0.798 80 P CB 1.002 32.691 31.700 -0.018 0.000 0.979 81 F N -0.180 119.780 119.950 0.017 0.000 2.317 81 F HA 0.105 4.632 4.527 0.000 0.000 0.293 81 F C 1.668 177.477 175.800 0.015 0.000 1.085 81 F CA 1.183 59.193 58.000 0.016 0.000 1.390 81 F CB 0.336 39.344 39.000 0.013 0.000 1.077 81 F HN 0.295 nan 8.300 nan 0.000 0.517 82 T N -0.473 114.196 114.554 0.191 0.000 2.840 82 T HA 0.453 4.803 4.350 0.000 0.000 0.317 82 T C -1.969 172.776 174.700 0.076 0.000 1.401 82 T CA -0.686 61.481 62.100 0.112 0.000 1.028 82 T CB 1.698 70.629 68.868 0.106 0.000 1.317 82 T HN 0.267 nan 8.240 nan 0.000 0.495 83 E N 2.259 122.489 120.200 0.051 0.000 2.354 83 E HA 0.451 4.801 4.350 0.000 0.000 0.283 83 E C -1.108 175.509 176.600 0.028 0.000 0.938 83 E CA -1.249 55.173 56.400 0.037 0.000 0.777 83 E CB 1.006 30.723 29.700 0.028 0.000 1.222 83 E HN 0.277 nan 8.360 nan 0.000 0.423 84 K N 2.187 122.602 120.400 0.024 0.000 2.543 84 K HA -0.048 4.272 4.320 0.000 0.000 0.279 84 K C 0.050 176.659 176.600 0.015 0.000 1.001 84 K CA -0.115 56.183 56.287 0.018 0.000 1.088 84 K CB 0.029 32.538 32.500 0.015 0.000 0.863 84 K HN 0.569 nan 8.250 nan 0.000 0.488 85 L N 4.082 125.313 121.223 0.014 0.000 2.360 85 L HA 0.110 4.450 4.340 0.000 0.000 0.276 85 L C -0.663 176.212 176.870 0.009 0.000 1.121 85 L CA -0.138 54.709 54.840 0.012 0.000 0.845 85 L CB 0.924 42.990 42.059 0.012 0.000 1.143 85 L HN 0.302 nan 8.230 nan 0.000 0.452 86 V N 6.567 126.486 119.914 0.008 0.000 2.472 86 V HA 0.529 4.649 4.120 0.000 0.000 0.290 86 V C 0.295 176.393 176.094 0.005 0.000 1.037 86 V CA -0.817 61.487 62.300 0.006 0.000 0.908 86 V CB 1.038 32.864 31.823 0.005 0.000 0.985 86 V HN 0.886 nan 8.190 nan 0.000 0.454 87 R N 3.004 123.507 120.500 0.005 0.000 2.448 87 R HA -0.120 4.220 4.340 0.000 0.000 0.336 87 R C -0.448 175.855 176.300 0.004 0.000 1.038 87 R CA 0.133 56.236 56.100 0.004 0.000 0.804 87 R CB -0.309 29.992 30.300 0.003 0.000 2.350 87 R HN 0.682 nan 8.270 nan 0.000 0.484 88 K N 0.000 120.403 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.005 0.000 0.838 88 K CB 0.000 32.503 32.500 0.005 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543