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 1hnw_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.303 177.300 0.005 0.000 0.000 16 P CA 0.000 63.103 63.100 0.004 0.000 0.000 16 P CB 0.000 31.702 31.700 0.004 0.000 0.000 17 S N -0.251 115.452 115.700 0.004 0.000 3.619 17 S HA -0.078 4.392 4.470 -0.000 0.000 0.287 17 S C 0.136 174.739 174.600 0.005 0.000 1.222 17 S CA 0.650 58.853 58.200 0.005 0.000 0.821 17 S CB -1.226 61.978 63.200 0.008 0.000 0.985 17 S HN 0.395 nan 8.310 nan 0.000 0.611 18 R N 0.924 121.426 120.500 0.004 0.000 3.039 18 R HA 0.283 4.623 4.340 -0.000 0.000 0.336 18 R C 1.450 177.751 176.300 0.001 0.000 1.258 18 R CA -0.150 55.952 56.100 0.004 0.000 1.125 18 R CB -0.007 30.296 30.300 0.005 0.000 1.427 18 R HN 0.584 nan 8.270 nan 0.000 0.588 19 K N 0.906 121.305 120.400 -0.002 0.000 2.032 19 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 19 K C 0.433 177.028 176.600 -0.008 0.000 1.048 19 K CA 1.581 57.864 56.287 -0.007 0.000 0.927 19 K CB 0.114 32.607 32.500 -0.012 0.000 0.712 19 K HN 0.236 nan 8.250 nan 0.000 0.441 20 A N 0.782 123.598 122.820 -0.008 0.000 1.756 20 A HA 0.195 4.515 4.320 -0.000 0.000 0.245 20 A C -1.599 175.980 177.584 -0.007 0.000 0.947 20 A CA -1.116 50.917 52.037 -0.007 0.000 0.722 20 A CB 0.222 19.214 19.000 -0.014 0.000 0.686 20 A HN -0.017 nan 8.150 nan 0.000 0.328 21 K N 1.315 121.720 120.400 0.008 0.000 2.484 21 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 21 K C 1.346 177.949 176.600 0.005 0.000 1.013 21 K CA 0.453 56.754 56.287 0.023 0.000 1.029 21 K CB 0.702 33.230 32.500 0.047 0.000 0.902 21 K HN 0.654 nan 8.250 nan 0.000 0.481 22 V N 3.655 123.556 119.914 -0.020 0.000 2.392 22 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 22 V C 2.265 178.332 176.094 -0.046 0.000 1.059 22 V CA 1.941 64.156 62.300 -0.142 0.000 1.051 22 V CB -0.415 31.185 31.823 -0.372 0.000 0.658 22 V HN 0.807 nan 8.190 nan 0.000 0.455 23 K N 0.312 120.801 120.400 0.148 0.000 2.026 23 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 23 K C 2.223 178.925 176.600 0.170 0.000 1.048 23 K CA 1.613 58.066 56.287 0.277 0.000 0.929 23 K CB -0.365 32.297 32.500 0.271 0.000 0.713 23 K HN 0.397 nan 8.250 nan 0.000 0.439 24 A N 0.893 123.770 122.820 0.095 0.000 1.859 24 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 24 A C 1.423 179.036 177.584 0.050 0.000 1.198 24 A CA 2.141 54.215 52.037 0.062 0.000 0.629 24 A CB -1.168 17.854 19.000 0.037 0.000 0.830 24 A HN 0.437 nan 8.150 nan 0.000 0.446 25 T N 0.745 115.311 114.554 0.020 0.000 4.280 25 T HA 0.464 4.814 4.350 -0.000 0.000 0.245 25 T C -0.658 174.046 174.700 0.007 0.000 1.100 25 T CA 0.594 62.694 62.100 -0.000 0.000 1.137 25 T CB -0.987 67.860 68.868 -0.035 0.000 1.296 25 T HN 0.401 nan 8.240 nan 0.000 0.998 26 L N 0.791 122.050 121.223 0.060 0.000 3.028 26 L HA 0.556 4.896 4.340 -0.000 0.000 0.244 26 L C -0.199 176.771 176.870 0.167 0.000 0.986 26 L CA -0.383 54.523 54.840 0.111 0.000 1.031 26 L CB 0.504 42.656 42.059 0.154 0.000 1.502 26 L HN 0.433 nan 8.230 nan 0.000 0.414 27 G N 0.355 109.274 108.800 0.198 0.000 2.642 27 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 27 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 27 G C -1.105 173.922 174.900 0.211 0.000 1.345 27 G CA -0.442 44.754 45.100 0.160 0.000 1.043 27 G HN 0.686 nan 8.290 nan 0.000 0.528 28 E N -0.148 120.093 120.200 0.069 0.000 2.265 28 E HA 0.401 4.751 4.350 -0.000 0.000 0.272 28 E C -0.610 175.992 176.600 0.003 0.000 1.067 28 E CA -0.249 56.109 56.400 -0.070 0.000 0.900 28 E CB 0.138 29.791 29.700 -0.079 0.000 1.017 28 E HN 0.399 nan 8.360 nan 0.000 0.431 29 F N -0.970 118.996 119.950 0.026 0.000 2.579 29 F HA 0.546 5.073 4.527 -0.000 0.000 0.324 29 F C -0.322 175.478 175.800 0.000 0.000 1.058 29 F CA -2.083 55.930 58.000 0.021 0.000 0.944 29 F CB 1.202 40.233 39.000 0.051 0.000 1.245 29 F HN 0.139 nan 8.300 nan 0.000 0.477 30 D N 2.047 122.555 120.400 0.181 0.000 2.374 30 D HA 0.205 4.845 4.640 -0.000 0.000 0.240 30 D C 0.869 177.262 176.300 0.155 0.000 1.229 30 D CA 0.067 54.109 54.000 0.070 0.000 0.895 30 D CB 0.613 41.428 40.800 0.024 0.000 1.046 30 D HN 0.717 nan 8.370 nan 0.000 0.498 31 L N 2.999 124.283 121.223 0.101 0.000 2.261 31 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 31 L C 2.238 179.133 176.870 0.041 0.000 1.114 31 L CA 0.785 55.696 54.840 0.118 0.000 0.777 31 L CB -0.106 41.962 42.059 0.015 0.000 0.910 31 L HN 0.402 nan 8.230 nan 0.000 0.440 32 R N -0.012 120.492 120.500 0.007 0.000 2.240 32 R HA -0.080 4.260 4.340 -0.000 0.000 0.203 32 R C 0.405 176.668 176.300 -0.062 0.000 1.011 32 R CA 0.146 56.236 56.100 -0.018 0.000 1.007 32 R CB 0.048 30.326 30.300 -0.035 0.000 0.911 32 R HN 0.109 nan 8.270 nan 0.000 0.468 33 D N 0.534 120.898 120.400 -0.061 0.000 2.348 33 D HA -0.108 4.532 4.640 -0.000 0.000 0.259 33 D C -0.274 175.981 176.300 -0.074 0.000 1.296 33 D CA -0.272 53.640 54.000 -0.147 0.000 0.931 33 D CB 0.335 41.093 40.800 -0.071 0.000 1.067 33 D HN 0.266 nan 8.370 nan 0.000 0.503 34 Y N 2.302 122.607 120.300 0.008 0.000 2.706 34 Y HA 0.390 4.940 4.550 -0.000 0.000 0.362 34 Y C 0.641 176.541 175.900 -0.001 0.000 1.107 34 Y CA -0.619 57.479 58.100 -0.003 0.000 1.477 34 Y CB -0.206 38.249 38.460 -0.008 0.000 1.326 34 Y HN 0.338 nan 8.280 nan 0.000 0.499 35 R N -0.366 120.221 120.500 0.145 0.000 2.580 35 R HA 0.054 4.394 4.340 -0.000 0.000 0.285 35 R C 0.246 176.580 176.300 0.057 0.000 0.947 35 R CA -0.049 56.131 56.100 0.132 0.000 1.102 35 R CB 0.045 30.420 30.300 0.126 0.000 1.696 35 R HN 0.350 nan 8.270 nan 0.000 0.506 36 N N 2.071 120.790 118.700 0.032 0.000 3.105 36 N HA -0.013 4.727 4.740 -0.000 0.000 0.309 36 N C 1.006 176.523 175.510 0.011 0.000 1.291 36 N CA -0.257 52.804 53.050 0.017 0.000 1.153 36 N CB 0.318 38.815 38.487 0.017 0.000 1.447 36 N HN -0.057 nan 8.380 nan 0.000 0.555 37 V N 0.572 120.498 119.914 0.020 0.000 2.418 37 V HA -0.333 3.787 4.120 -0.000 0.000 0.258 37 V C 2.111 178.201 176.094 -0.007 0.000 1.088 37 V CA 1.637 63.944 62.300 0.011 0.000 1.091 37 V CB -0.541 31.290 31.823 0.015 0.000 0.669 37 V HN 0.607 nan 8.190 nan 0.000 0.461 38 E N 0.244 120.437 120.200 -0.012 0.000 2.033 38 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 38 E C 2.327 178.892 176.600 -0.057 0.000 1.011 38 E CA 1.728 58.111 56.400 -0.028 0.000 0.815 38 E CB -1.053 28.635 29.700 -0.020 0.000 0.755 38 E HN 0.528 nan 8.360 nan 0.000 0.451 39 V N 1.444 121.315 119.914 -0.072 0.000 2.446 39 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 39 V C 2.388 178.432 176.094 -0.083 0.000 1.039 39 V CA 0.797 63.011 62.300 -0.143 0.000 1.045 39 V CB -0.346 31.329 31.823 -0.246 0.000 0.681 39 V HN 0.179 nan 8.190 nan 0.000 0.459 40 L N 0.199 121.424 121.223 0.004 0.000 2.043 40 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 40 L C 2.608 179.530 176.870 0.087 0.000 1.075 40 L CA 2.409 57.321 54.840 0.120 0.000 0.752 40 L CB -1.181 40.911 42.059 0.055 0.000 0.891 40 L HN 0.375 nan 8.230 nan 0.000 0.432 41 K N 0.427 120.826 120.400 -0.002 0.000 2.189 41 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 41 K C 2.189 178.741 176.600 -0.080 0.000 1.046 41 K CA 1.398 57.665 56.287 -0.033 0.000 0.928 41 K CB 0.019 32.492 32.500 -0.046 0.000 0.720 41 K HN 0.238 nan 8.250 nan 0.000 0.458 42 R N -0.566 119.832 120.500 -0.170 0.000 2.189 42 R HA -0.055 4.285 4.340 -0.000 0.000 0.218 42 R C 1.533 177.528 176.300 -0.509 0.000 1.074 42 R CA 0.849 56.724 56.100 -0.375 0.000 0.991 42 R CB -0.127 29.825 30.300 -0.580 0.000 0.883 42 R HN 0.260 nan 8.270 nan 0.000 0.457 43 F N 0.066 119.966 119.950 -0.084 0.000 2.727 43 F HA 0.232 4.759 4.527 0.000 0.000 0.302 43 F C 0.865 176.640 175.800 -0.042 0.000 1.097 43 F CA -0.037 57.929 58.000 -0.057 0.000 1.330 43 F CB 0.261 39.228 39.000 -0.055 0.000 1.084 43 F HN -0.229 nan 8.300 nan 0.000 0.578 44 L N -0.245 121.011 121.223 0.055 0.000 2.344 44 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 44 L C 0.864 177.733 176.870 -0.002 0.000 1.035 44 L CA -0.766 54.092 54.840 0.029 0.000 0.807 44 L CB 1.601 43.666 42.059 0.010 0.000 1.237 44 L HN 0.052 nan 8.230 nan 0.000 0.442 45 S N 0.678 116.381 115.700 0.005 0.000 2.481 45 S HA 0.150 4.620 4.470 -0.000 0.000 0.267 45 S C 0.425 175.021 174.600 -0.007 0.000 1.174 45 S CA -0.544 57.653 58.200 -0.004 0.000 1.027 45 S CB 0.291 63.494 63.200 0.005 0.000 1.117 45 S HN 0.562 nan 8.310 nan 0.000 0.495 46 E N 0.930 121.127 120.200 -0.005 0.000 2.322 46 E HA 0.329 4.679 4.350 -0.000 0.000 0.195 46 E C -0.602 176.001 176.600 0.005 0.000 1.198 46 E CA 0.142 56.540 56.400 -0.003 0.000 1.132 46 E CB -0.646 29.052 29.700 -0.004 0.000 1.213 46 E HN 0.545 nan 8.360 nan 0.000 0.450 47 T N -2.043 112.516 114.554 0.008 0.000 2.886 47 T HA 0.349 4.699 4.350 -0.000 0.000 0.330 47 T C 0.860 175.571 174.700 0.018 0.000 1.488 47 T CA -0.599 61.512 62.100 0.017 0.000 1.054 47 T CB 1.550 70.431 68.868 0.021 0.000 1.348 47 T HN 0.031 nan 8.240 nan 0.000 0.489 48 G N 1.135 109.951 108.800 0.026 0.000 2.894 48 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.203 48 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.203 48 G C 0.263 175.165 174.900 0.005 0.000 1.173 48 G CA 0.462 45.569 45.100 0.013 0.000 0.854 48 G HN 0.503 nan 8.290 nan 0.000 0.510 49 K N 0.224 120.634 120.400 0.016 0.000 2.322 49 K HA 0.315 4.635 4.320 -0.000 0.000 0.283 49 K C 0.174 176.787 176.600 0.021 0.000 1.042 49 K CA -0.402 55.896 56.287 0.018 0.000 0.958 49 K CB 1.562 34.075 32.500 0.023 0.000 0.984 49 K HN 0.072 nan 8.250 nan 0.000 0.473 50 I N 4.711 125.293 120.570 0.021 0.000 2.517 50 I HA -0.026 4.144 4.170 -0.000 0.000 0.285 50 I C 0.328 176.477 176.117 0.053 0.000 1.106 50 I CA -0.231 61.093 61.300 0.039 0.000 1.402 50 I CB 0.237 38.250 38.000 0.022 0.000 1.399 50 I HN 0.357 nan 8.210 nan 0.000 0.535 51 L N 8.700 129.973 121.223 0.083 0.000 2.483 51 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 51 L C -1.968 174.948 176.870 0.078 0.000 1.213 51 L CA -1.185 53.702 54.840 0.078 0.000 0.843 51 L CB -0.205 41.910 42.059 0.094 0.000 1.107 51 L HN 0.363 nan 8.230 nan 0.000 0.487 52 P HA 0.119 nan 4.420 nan 0.000 0.274 52 P C 0.181 177.517 177.300 0.061 0.000 1.260 52 P CA -0.437 62.691 63.100 0.047 0.000 0.793 52 P CB 0.509 32.230 31.700 0.035 0.000 1.048 53 R N 0.499 121.028 120.500 0.049 0.000 2.115 53 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 53 R C 1.583 177.917 176.300 0.057 0.000 1.111 53 R CA 1.235 57.369 56.100 0.056 0.000 0.976 53 R CB -0.284 30.039 30.300 0.039 0.000 0.870 53 R HN 0.435 nan 8.270 nan 0.000 0.445 54 R N 0.064 120.590 120.500 0.043 0.000 2.346 54 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 54 R C 1.400 177.724 176.300 0.039 0.000 1.015 54 R CA 0.582 56.704 56.100 0.037 0.000 1.058 54 R CB -0.025 30.291 30.300 0.026 0.000 0.921 54 R HN 0.007 nan 8.270 nan 0.000 0.475 55 R N -1.094 119.437 120.500 0.053 0.000 2.562 55 R HA 0.086 4.426 4.340 -0.000 0.000 0.191 55 R C 1.632 177.979 176.300 0.078 0.000 0.835 55 R CA 1.390 57.518 56.100 0.047 0.000 1.036 55 R CB -0.299 30.024 30.300 0.037 0.000 1.437 55 R HN 0.387 nan 8.270 nan 0.000 0.654 56 T N -1.593 113.045 114.554 0.140 0.000 3.035 56 T HA 0.032 4.382 4.350 -0.000 0.000 0.268 56 T C 1.487 176.340 174.700 0.254 0.000 1.109 56 T CA 1.069 63.338 62.100 0.282 0.000 1.119 56 T CB -0.109 68.959 68.868 0.333 0.000 0.900 56 T HN 0.417 nan 8.240 nan 0.000 0.503 57 G N 1.318 110.205 108.800 0.144 0.000 2.212 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.267 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.267 57 G C 0.175 175.147 174.900 0.119 0.000 1.002 57 G CA 0.864 46.033 45.100 0.114 0.000 0.729 57 G HN 0.616 nan 8.290 nan 0.000 0.517 58 L N -0.439 120.858 121.223 0.123 0.000 2.946 58 L HA 0.712 5.052 4.340 -0.000 0.000 0.189 58 L C 1.190 178.084 176.870 0.040 0.000 1.249 58 L CA 0.050 54.937 54.840 0.080 0.000 1.098 58 L CB 0.746 42.832 42.059 0.045 0.000 2.064 58 L HN 0.520 nan 8.230 nan 0.000 0.522 59 S N -1.875 113.834 115.700 0.014 0.000 2.546 59 S HA 0.419 4.889 4.470 -0.000 0.000 0.272 59 S C 0.394 174.991 174.600 -0.005 0.000 1.140 59 S CA -0.306 57.897 58.200 0.005 0.000 0.920 59 S CB 1.315 64.516 63.200 0.001 0.000 1.083 59 S HN 0.889 nan 8.310 nan 0.000 0.476 60 G N 3.596 112.395 108.800 -0.002 0.000 3.135 60 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.315 60 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.315 60 G C 1.144 176.037 174.900 -0.012 0.000 1.187 60 G CA 1.873 46.970 45.100 -0.005 0.000 1.089 60 G HN 0.937 nan 8.290 nan 0.000 0.972 61 K N 0.499 120.890 120.400 -0.015 0.000 1.991 61 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 61 K C 2.643 179.225 176.600 -0.029 0.000 1.049 61 K CA 1.966 58.240 56.287 -0.020 0.000 0.932 61 K CB -0.265 32.222 32.500 -0.021 0.000 0.717 61 K HN 0.670 nan 8.250 nan 0.000 0.441 62 E N 0.263 120.442 120.200 -0.035 0.000 2.005 62 E HA -0.297 4.053 4.350 -0.000 0.000 0.198 62 E C 2.150 178.714 176.600 -0.060 0.000 1.010 62 E CA 1.550 57.919 56.400 -0.050 0.000 0.825 62 E CB -0.252 29.419 29.700 -0.050 0.000 0.769 62 E HN 0.275 nan 8.360 nan 0.000 0.456 63 Q N 1.301 121.072 119.800 -0.049 0.000 2.242 63 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 63 Q C 1.951 177.922 176.000 -0.047 0.000 0.992 63 Q CA 1.829 57.600 55.803 -0.052 0.000 0.889 63 Q CB -0.158 28.570 28.738 -0.017 0.000 0.913 63 Q HN 0.139 nan 8.270 nan 0.000 0.422 64 R N -0.350 120.129 120.500 -0.035 0.000 2.093 64 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 64 R C 2.033 178.315 176.300 -0.030 0.000 1.101 64 R CA 1.353 57.437 56.100 -0.026 0.000 0.979 64 R CB -0.156 30.133 30.300 -0.018 0.000 0.877 64 R HN 0.552 nan 8.270 nan 0.000 0.441 65 I N -0.363 120.185 120.570 -0.037 0.000 2.876 65 I HA -0.090 4.080 4.170 -0.000 0.000 0.264 65 I C 2.127 178.217 176.117 -0.046 0.000 1.204 65 I CA 0.190 61.471 61.300 -0.032 0.000 1.485 65 I CB -0.381 37.602 38.000 -0.029 0.000 1.103 65 I HN 0.110 nan 8.210 nan 0.000 0.446 66 L N 2.548 123.721 121.223 -0.084 0.000 1.970 66 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 66 L C 2.774 179.590 176.870 -0.091 0.000 1.071 66 L CA 2.317 57.074 54.840 -0.138 0.000 0.751 66 L CB -0.883 41.025 42.059 -0.253 0.000 0.889 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 A N -0.474 122.304 122.820 -0.070 0.000 1.896 67 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 67 A C 2.410 179.973 177.584 -0.035 0.000 1.206 67 A CA 2.449 54.458 52.037 -0.045 0.000 0.647 67 A CB -0.795 18.187 19.000 -0.030 0.000 0.828 67 A HN 0.541 nan 8.150 nan 0.000 0.455 68 K N -1.312 119.075 120.400 -0.023 0.000 2.063 68 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 68 K C 2.241 178.843 176.600 0.004 0.000 1.048 68 K CA 1.800 58.083 56.287 -0.008 0.000 0.928 68 K CB -0.533 31.969 32.500 0.003 0.000 0.713 68 K HN 0.572 nan 8.250 nan 0.000 0.442 69 T N 1.974 116.535 114.554 0.013 0.000 2.614 69 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 69 T C 1.968 176.682 174.700 0.023 0.000 1.055 69 T CA 1.355 63.487 62.100 0.053 0.000 1.162 69 T CB -0.262 68.629 68.868 0.039 0.000 0.863 69 T HN 0.158 nan 8.240 nan 0.000 0.414 70 I N 0.831 121.389 120.570 -0.020 0.000 2.236 70 I HA -0.296 3.874 4.170 -0.000 0.000 0.249 70 I C 2.477 178.532 176.117 -0.102 0.000 1.102 70 I CA 1.571 62.841 61.300 -0.049 0.000 1.365 70 I CB -0.359 37.608 38.000 -0.056 0.000 1.051 70 I HN 0.278 nan 8.210 nan 0.000 0.420 71 K N 0.301 120.645 120.400 -0.094 0.000 2.062 71 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 71 K C 2.242 178.772 176.600 -0.116 0.000 1.051 71 K CA 0.887 57.094 56.287 -0.133 0.000 0.941 71 K CB -0.140 32.315 32.500 -0.075 0.000 0.719 71 K HN 0.244 nan 8.250 nan 0.000 0.440 72 R N 0.705 121.159 120.500 -0.078 0.000 2.105 72 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 72 R C 2.376 178.591 176.300 -0.142 0.000 1.135 72 R CA 1.415 57.441 56.100 -0.123 0.000 0.967 72 R CB -0.419 29.792 30.300 -0.149 0.000 0.861 72 R HN 0.202 nan 8.270 nan 0.000 0.442 73 A N 1.313 124.083 122.820 -0.084 0.000 1.835 73 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 73 A C 2.059 179.589 177.584 -0.091 0.000 1.199 73 A CA 1.415 53.418 52.037 -0.056 0.000 0.615 73 A CB -0.544 18.447 19.000 -0.015 0.000 0.838 73 A HN 0.227 nan 8.150 nan 0.000 0.444 74 R N -0.549 119.832 120.500 -0.198 0.000 2.159 74 R HA -0.216 4.124 4.340 -0.000 0.000 0.252 74 R C 2.066 178.342 176.300 -0.041 0.000 1.144 74 R CA 2.005 57.885 56.100 -0.366 0.000 0.961 74 R CB -0.737 28.930 30.300 -1.055 0.000 0.877 74 R HN 0.604 nan 8.270 nan 0.000 0.444 75 I N 0.797 121.374 120.570 0.010 0.000 2.099 75 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 75 I C 2.414 178.577 176.117 0.076 0.000 1.066 75 I CA 1.486 62.873 61.300 0.146 0.000 1.324 75 I CB -0.402 37.634 38.000 0.060 0.000 1.037 75 I HN 0.231 nan 8.210 nan 0.000 0.401 76 L N 0.304 121.522 121.223 -0.008 0.000 2.137 76 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 76 L C 1.663 178.550 176.870 0.028 0.000 1.085 76 L CA 1.528 56.359 54.840 -0.016 0.000 0.760 76 L CB -0.738 41.290 42.059 -0.052 0.000 0.893 76 L HN 0.671 nan 8.230 nan 0.000 0.434 77 G N -1.850 106.982 108.800 0.054 0.000 2.175 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.182 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.182 77 G C 0.684 175.614 174.900 0.051 0.000 1.003 77 G CA 0.161 45.306 45.100 0.076 0.000 0.666 77 G HN 0.247 nan 8.290 nan 0.000 0.506 78 L N -0.563 120.677 121.223 0.028 0.000 2.162 78 L HA 0.424 4.764 4.340 -0.000 0.000 0.205 78 L C 1.384 178.258 176.870 0.007 0.000 1.086 78 L CA 0.713 55.566 54.840 0.022 0.000 0.778 78 L CB -0.133 41.943 42.059 0.028 0.000 0.928 78 L HN 0.155 nan 8.230 nan 0.000 0.446 79 L N 0.774 121.983 121.223 -0.023 0.000 2.334 79 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 79 L C -2.228 174.603 176.870 -0.065 0.000 1.013 79 L CA -1.997 52.813 54.840 -0.051 0.000 0.816 79 L CB 1.852 43.859 42.059 -0.086 0.000 1.278 79 L HN -0.209 nan 8.230 nan 0.000 0.431 80 P HA 0.091 nan 4.420 nan 0.000 0.274 80 P C -0.111 177.186 177.300 -0.006 0.000 1.237 80 P CA -0.105 63.025 63.100 0.049 0.000 0.793 80 P CB 0.875 32.604 31.700 0.049 0.000 0.977 81 F N -0.520 119.433 119.950 0.005 0.000 2.582 81 F HA 0.182 4.709 4.527 -0.000 0.000 0.290 81 F C 1.431 177.234 175.800 0.006 0.000 1.115 81 F CA 0.893 58.896 58.000 0.005 0.000 1.445 81 F CB 0.403 39.404 39.000 0.002 0.000 1.126 81 F HN 0.283 nan 8.300 nan 0.000 0.574 82 T N 0.034 114.701 114.554 0.188 0.000 3.486 82 T HA 0.213 4.563 4.350 -0.000 0.000 0.375 82 T C -1.265 173.478 174.700 0.072 0.000 1.459 82 T CA -0.791 61.373 62.100 0.106 0.000 1.151 82 T CB 0.823 69.751 68.868 0.100 0.000 1.336 82 T HN -0.181 nan 8.240 nan 0.000 0.477 83 E N 2.613 122.842 120.200 0.047 0.000 2.239 83 E HA 0.517 4.867 4.350 -0.000 0.000 0.261 83 E C -0.323 176.292 176.600 0.025 0.000 1.016 83 E CA -0.845 55.575 56.400 0.033 0.000 0.882 83 E CB 1.287 31.000 29.700 0.023 0.000 1.190 83 E HN 0.547 nan 8.360 nan 0.000 0.415 84 K N 0.780 121.191 120.400 0.019 0.000 2.143 84 K HA 0.306 4.626 4.320 -0.000 0.000 0.272 84 K C -0.268 176.339 176.600 0.011 0.000 1.001 84 K CA -0.953 55.343 56.287 0.014 0.000 0.915 84 K CB 0.996 33.503 32.500 0.012 0.000 1.047 84 K HN 0.116 nan 8.250 nan 0.000 0.458 85 L N 3.561 124.789 121.223 0.009 0.000 2.313 85 L HA 0.099 4.439 4.340 -0.000 0.000 0.282 85 L C -0.687 176.186 176.870 0.005 0.000 1.092 85 L CA 0.005 54.849 54.840 0.007 0.000 0.831 85 L CB 1.062 43.125 42.059 0.007 0.000 1.159 85 L HN 0.344 nan 8.230 nan 0.000 0.442 86 V N 7.476 127.392 119.914 0.003 0.000 2.221 86 V HA 0.549 4.669 4.120 -0.000 0.000 0.258 86 V C 0.588 176.682 176.094 0.001 0.000 1.179 86 V CA -0.198 62.103 62.300 0.002 0.000 1.022 86 V CB -0.502 31.322 31.823 0.001 0.000 1.228 86 V HN 0.902 nan 8.190 nan 0.000 0.487 87 R N 1.637 122.138 120.500 0.001 0.000 3.428 87 R HA 0.237 4.577 4.340 -0.000 0.000 0.091 87 R C -0.077 176.223 176.300 0.001 0.000 0.500 87 R CA -0.187 55.913 56.100 0.001 0.000 0.309 87 R CB -0.260 30.040 30.300 0.000 0.000 0.673 87 R HN 0.481 nan 8.270 nan 0.000 0.320 88 K N 0.000 120.401 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543