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 1xmo_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 0.000 177.306 177.300 0.010 0.000 0.000 16 P CA 0.000 63.105 63.100 0.008 0.000 0.000 16 P CB 0.000 31.705 31.700 0.008 0.000 0.000 17 S N -0.553 115.154 115.700 0.011 0.000 3.734 17 S HA -0.102 4.368 4.470 -0.000 0.000 0.531 17 S C 0.499 175.107 174.600 0.014 0.000 0.757 17 S CA 0.809 59.018 58.200 0.014 0.000 1.388 17 S CB -0.933 62.277 63.200 0.017 0.000 0.878 17 S HN 0.725 nan 8.310 nan 0.000 0.735 18 R N 1.003 121.510 120.500 0.012 0.000 2.549 18 R HA 0.283 4.623 4.340 -0.000 0.000 0.361 18 R C 1.130 177.437 176.300 0.012 0.000 0.969 18 R CA 0.190 56.297 56.100 0.012 0.000 1.158 18 R CB 0.121 30.427 30.300 0.009 0.000 1.456 18 R HN 0.542 nan 8.270 nan 0.000 0.540 19 K N 0.980 121.387 120.400 0.012 0.000 2.005 19 K HA 0.259 4.579 4.320 -0.000 0.000 0.209 19 K C 0.460 177.067 176.600 0.013 0.000 1.033 19 K CA 1.164 57.457 56.287 0.011 0.000 1.012 19 K CB -0.202 32.303 32.500 0.009 0.000 1.106 19 K HN 0.072 nan 8.250 nan 0.000 0.452 20 A N 0.065 122.894 122.820 0.015 0.000 2.393 20 A HA 0.569 4.889 4.320 -0.000 0.000 0.306 20 A C -1.128 176.473 177.584 0.029 0.000 1.050 20 A CA -0.776 51.272 52.037 0.019 0.000 0.724 20 A CB 1.155 20.162 19.000 0.012 0.000 1.248 20 A HN 0.172 nan 8.150 nan 0.000 0.424 21 K N 0.532 120.956 120.400 0.040 0.000 2.355 21 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 21 K C 0.945 177.589 176.600 0.074 0.000 1.003 21 K CA 0.028 56.354 56.287 0.064 0.000 0.957 21 K CB 0.788 33.331 32.500 0.072 0.000 0.939 21 K HN 0.378 nan 8.250 nan 0.000 0.482 22 V N 2.740 122.725 119.914 0.119 0.000 3.444 22 V HA -0.126 3.994 4.120 -0.000 0.000 0.271 22 V C 1.848 178.020 176.094 0.130 0.000 1.188 22 V CA 1.274 63.633 62.300 0.099 0.000 1.168 22 V CB -0.773 31.164 31.823 0.190 0.000 0.810 22 V HN 0.695 nan 8.190 nan 0.000 0.500 23 K N 0.743 121.258 120.400 0.193 0.000 2.168 23 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 23 K C 2.250 178.931 176.600 0.135 0.000 1.049 23 K CA 1.019 57.442 56.287 0.227 0.000 0.974 23 K CB -0.155 32.482 32.500 0.228 0.000 0.792 23 K HN 0.340 nan 8.250 nan 0.000 0.463 24 A N 0.942 123.814 122.820 0.087 0.000 1.865 24 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 24 A C 1.300 178.904 177.584 0.032 0.000 1.191 24 A CA 1.866 53.937 52.037 0.057 0.000 0.623 24 A CB -1.099 17.925 19.000 0.040 0.000 0.826 24 A HN 0.368 nan 8.150 nan 0.000 0.444 25 T N 0.860 115.417 114.554 0.005 0.000 4.282 25 T HA 0.433 4.783 4.350 -0.000 0.000 0.231 25 T C -0.507 174.154 174.700 -0.064 0.000 1.004 25 T CA 0.825 62.907 62.100 -0.031 0.000 1.146 25 T CB -1.152 67.686 68.868 -0.050 0.000 1.285 25 T HN 0.488 nan 8.240 nan 0.000 0.971 26 L N 0.392 121.598 121.223 -0.028 0.000 3.165 26 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 26 L C -0.491 176.413 176.870 0.057 0.000 0.946 26 L CA -0.301 54.515 54.840 -0.039 0.000 1.059 26 L CB 0.163 42.144 42.059 -0.129 0.000 1.575 26 L HN 0.428 nan 8.230 nan 0.000 0.391 27 G N -0.253 108.612 108.800 0.109 0.000 3.135 27 G HA2 0.562 4.522 3.960 -0.000 0.000 0.278 27 G HA3 0.562 4.522 3.960 -0.000 0.000 0.278 27 G C -1.350 173.711 174.900 0.269 0.000 1.302 27 G CA -0.595 44.597 45.100 0.153 0.000 0.880 27 G HN 0.575 nan 8.290 nan 0.000 0.574 28 E N 0.349 120.641 120.200 0.154 0.000 2.614 28 E HA 0.353 4.703 4.350 -0.000 0.000 0.245 28 E C -0.662 176.051 176.600 0.188 0.000 1.039 28 E CA 0.733 57.197 56.400 0.106 0.000 0.948 28 E CB -0.354 29.375 29.700 0.048 0.000 0.937 28 E HN 0.453 nan 8.360 nan 0.000 0.498 29 F N 0.066 120.029 119.950 0.021 0.000 2.608 29 F HA 0.396 4.923 4.527 -0.000 0.000 0.309 29 F C -0.817 175.000 175.800 0.029 0.000 1.103 29 F CA -1.644 56.369 58.000 0.022 0.000 0.954 29 F CB 1.386 40.404 39.000 0.030 0.000 1.267 29 F HN 0.003 nan 8.300 nan 0.000 0.444 30 D N 3.593 124.022 120.400 0.047 0.000 2.358 30 D HA 0.089 4.729 4.640 -0.000 0.000 0.258 30 D C 0.549 176.891 176.300 0.070 0.000 1.223 30 D CA 0.302 54.280 54.000 -0.037 0.000 0.886 30 D CB 1.110 41.923 40.800 0.022 0.000 1.120 30 D HN 0.850 nan 8.370 nan 0.000 0.482 31 L N 3.768 124.909 121.223 -0.136 0.000 2.610 31 L HA 0.082 4.422 4.340 -0.000 0.000 0.232 31 L C 1.897 178.834 176.870 0.111 0.000 1.149 31 L CA 0.264 55.155 54.840 0.085 0.000 0.872 31 L CB 0.041 42.046 42.059 -0.090 0.000 0.992 31 L HN 0.350 nan 8.230 nan 0.000 0.447 32 R N -0.692 119.848 120.500 0.067 0.000 2.472 32 R HA 0.036 4.376 4.340 -0.000 0.000 0.279 32 R C -0.168 176.185 176.300 0.090 0.000 0.953 32 R CA -0.203 55.941 56.100 0.074 0.000 1.088 32 R CB 0.364 30.685 30.300 0.035 0.000 1.197 32 R HN 0.094 nan 8.270 nan 0.000 0.536 33 D N 0.293 120.743 120.400 0.084 0.000 2.347 33 D HA -0.049 4.591 4.640 -0.000 0.000 0.235 33 D C 0.235 176.562 176.300 0.045 0.000 1.149 33 D CA -0.515 53.482 54.000 -0.005 0.000 0.850 33 D CB 0.598 41.396 40.800 -0.004 0.000 1.061 33 D HN 0.285 nan 8.370 nan 0.000 0.487 34 Y N 2.235 122.564 120.300 0.047 0.000 2.470 34 Y HA 0.379 4.929 4.550 -0.000 0.000 0.302 34 Y C 0.947 176.865 175.900 0.029 0.000 1.194 34 Y CA -0.268 57.854 58.100 0.036 0.000 1.271 34 Y CB 0.022 38.496 38.460 0.023 0.000 1.092 34 Y HN 0.285 nan 8.280 nan 0.000 0.513 35 R N -0.175 120.303 120.500 -0.035 0.000 2.453 35 R HA 0.096 4.436 4.340 -0.000 0.000 0.233 35 R C 0.311 176.613 176.300 0.004 0.000 0.895 35 R CA -0.080 56.020 56.100 -0.001 0.000 1.028 35 R CB 0.091 30.325 30.300 -0.110 0.000 1.255 35 R HN 0.298 nan 8.270 nan 0.000 0.571 36 N N 2.171 120.870 118.700 -0.001 0.000 2.991 36 N HA -0.051 4.689 4.740 -0.000 0.000 0.324 36 N C 0.998 176.504 175.510 -0.007 0.000 1.208 36 N CA -0.460 52.591 53.050 0.001 0.000 1.190 36 N CB 0.326 38.828 38.487 0.026 0.000 1.443 36 N HN -0.014 nan 8.380 nan 0.000 0.542 37 V N 1.528 121.440 119.914 -0.004 0.000 2.231 37 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 37 V C 2.598 178.664 176.094 -0.046 0.000 1.054 37 V CA 2.030 64.323 62.300 -0.011 0.000 1.015 37 V CB -0.640 31.182 31.823 -0.001 0.000 0.638 37 V HN 0.701 nan 8.190 nan 0.000 0.444 38 E N 0.625 120.793 120.200 -0.054 0.000 2.169 38 E HA -0.277 4.073 4.350 -0.000 0.000 0.202 38 E C 2.238 178.757 176.600 -0.136 0.000 1.016 38 E CA 2.276 58.628 56.400 -0.080 0.000 0.817 38 E CB -0.987 28.672 29.700 -0.068 0.000 0.736 38 E HN 0.476 nan 8.360 nan 0.000 0.462 39 V N 0.854 120.670 119.914 -0.163 0.000 2.374 39 V HA -0.090 4.030 4.120 -0.000 0.000 0.241 39 V C 2.614 178.508 176.094 -0.334 0.000 1.034 39 V CA 0.863 62.985 62.300 -0.297 0.000 1.037 39 V CB -0.279 31.329 31.823 -0.358 0.000 0.682 39 V HN 0.220 nan 8.190 nan 0.000 0.463 40 L N 0.083 121.211 121.223 -0.159 0.000 2.021 40 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 40 L C 2.591 179.417 176.870 -0.073 0.000 1.074 40 L CA 2.375 57.194 54.840 -0.035 0.000 0.760 40 L CB -0.875 41.213 42.059 0.049 0.000 0.889 40 L HN 0.297 nan 8.230 nan 0.000 0.433 41 K N -0.570 119.779 120.400 -0.087 0.000 2.366 41 K HA -0.199 4.121 4.320 -0.000 0.000 0.202 41 K C 2.156 178.683 176.600 -0.121 0.000 1.045 41 K CA 0.848 57.091 56.287 -0.074 0.000 0.934 41 K CB -0.163 32.297 32.500 -0.067 0.000 0.746 41 K HN 0.176 nan 8.250 nan 0.000 0.470 42 R N -0.075 120.269 120.500 -0.260 0.000 2.189 42 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 42 R C 1.112 177.220 176.300 -0.320 0.000 1.074 42 R CA 0.956 56.840 56.100 -0.358 0.000 0.991 42 R CB -0.031 29.919 30.300 -0.583 0.000 0.883 42 R HN 0.266 nan 8.270 nan 0.000 0.457 43 F N 0.412 120.327 119.950 -0.058 0.000 2.664 43 F HA 0.237 4.764 4.527 0.000 0.000 0.301 43 F C 0.314 176.097 175.800 -0.027 0.000 1.126 43 F CA -0.265 57.713 58.000 -0.037 0.000 1.373 43 F CB 0.363 39.345 39.000 -0.030 0.000 1.042 43 F HN -0.264 nan 8.300 nan 0.000 0.535 44 L N -0.740 120.547 121.223 0.108 0.000 2.381 44 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 44 L C 0.586 177.480 176.870 0.039 0.000 0.997 44 L CA -0.941 53.938 54.840 0.066 0.000 0.818 44 L CB 1.954 44.036 42.059 0.038 0.000 1.310 44 L HN -0.012 nan 8.230 nan 0.000 0.416 45 S N 0.740 116.462 115.700 0.036 0.000 2.536 45 S HA 0.063 4.533 4.470 -0.000 0.000 0.248 45 S C 0.690 175.300 174.600 0.017 0.000 1.287 45 S CA -0.215 58.000 58.200 0.026 0.000 0.978 45 S CB 0.177 63.393 63.200 0.026 0.000 0.992 45 S HN 0.648 nan 8.310 nan 0.000 0.539 46 E N 0.627 120.836 120.200 0.015 0.000 2.526 46 E HA 0.229 4.579 4.350 -0.000 0.000 0.198 46 E C 0.086 176.696 176.600 0.017 0.000 1.091 46 E CA 0.346 56.754 56.400 0.012 0.000 0.880 46 E CB -0.488 29.219 29.700 0.011 0.000 0.873 46 E HN 0.574 nan 8.360 nan 0.000 0.527 47 T N -2.450 112.117 114.554 0.022 0.000 2.804 47 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 47 T C 1.256 175.975 174.700 0.033 0.000 1.099 47 T CA -0.486 61.631 62.100 0.029 0.000 1.011 47 T CB 1.295 70.180 68.868 0.030 0.000 1.291 47 T HN -0.012 nan 8.240 nan 0.000 0.523 48 G N 0.608 109.435 108.800 0.045 0.000 2.448 48 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.219 48 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.219 48 G C 0.432 175.346 174.900 0.023 0.000 1.127 48 G CA 0.419 45.543 45.100 0.040 0.000 0.766 48 G HN 0.468 nan 8.290 nan 0.000 0.552 49 K N 0.871 121.288 120.400 0.029 0.000 2.510 49 K HA -0.073 4.247 4.320 -0.000 0.000 0.272 49 K C 0.320 176.934 176.600 0.023 0.000 1.025 49 K CA 0.419 56.720 56.287 0.024 0.000 1.134 49 K CB 0.438 32.953 32.500 0.026 0.000 0.827 49 K HN 0.231 nan 8.250 nan 0.000 0.485 50 I N 4.832 125.410 120.570 0.013 0.000 2.452 50 I HA -0.014 4.156 4.170 -0.000 0.000 0.287 50 I C 0.924 177.056 176.117 0.025 0.000 1.079 50 I CA -0.470 60.841 61.300 0.019 0.000 1.387 50 I CB 0.207 38.202 38.000 -0.009 0.000 1.404 50 I HN 0.280 nan 8.210 nan 0.000 0.522 51 L N 8.696 129.953 121.223 0.058 0.000 2.543 51 L HA 0.003 4.343 4.340 -0.000 0.000 0.285 51 L C -1.818 175.064 176.870 0.019 0.000 1.236 51 L CA -0.931 53.944 54.840 0.058 0.000 0.871 51 L CB -0.262 41.872 42.059 0.125 0.000 1.121 51 L HN 0.373 nan 8.230 nan 0.000 0.501 52 P HA 0.086 nan 4.420 nan 0.000 0.300 52 P C 0.326 177.620 177.300 -0.009 0.000 1.294 52 P CA -0.181 62.919 63.100 -0.000 0.000 0.757 52 P CB 0.471 32.176 31.700 0.009 0.000 1.377 53 R N -0.415 120.079 120.500 -0.011 0.000 2.123 53 R HA 0.037 4.377 4.340 -0.000 0.000 0.209 53 R C 2.223 178.528 176.300 0.008 0.000 1.078 53 R CA 0.585 56.677 56.100 -0.013 0.000 1.028 53 R CB -0.496 29.792 30.300 -0.020 0.000 0.939 53 R HN 0.385 nan 8.270 nan 0.000 0.463 54 R N 0.797 121.303 120.500 0.010 0.000 2.226 54 R HA -0.094 4.246 4.340 -0.000 0.000 0.246 54 R C 1.761 178.077 176.300 0.027 0.000 1.161 54 R CA 1.291 57.400 56.100 0.016 0.000 0.997 54 R CB -0.278 30.030 30.300 0.013 0.000 0.870 54 R HN 0.022 nan 8.270 nan 0.000 0.465 55 R N 0.157 120.678 120.500 0.035 0.000 2.056 55 R HA 0.076 4.416 4.340 -0.000 0.000 0.215 55 R C 2.489 178.843 176.300 0.090 0.000 1.205 55 R CA 1.741 57.874 56.100 0.056 0.000 1.020 55 R CB -1.180 29.155 30.300 0.059 0.000 0.911 55 R HN 0.510 nan 8.270 nan 0.000 0.451 56 T N -1.421 113.191 114.554 0.096 0.000 2.867 56 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 56 T C 1.229 176.001 174.700 0.119 0.000 1.057 56 T CA 1.101 63.297 62.100 0.160 0.000 1.136 56 T CB -0.410 68.434 68.868 -0.041 0.000 0.874 56 T HN 0.506 nan 8.240 nan 0.000 0.466 57 G N 1.635 110.468 108.800 0.055 0.000 2.385 57 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.294 57 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.294 57 G C -0.313 174.610 174.900 0.038 0.000 1.070 57 G CA 0.280 45.407 45.100 0.046 0.000 1.172 57 G HN 0.689 nan 8.290 nan 0.000 0.516 58 L N -0.434 120.788 121.223 -0.001 0.000 2.230 58 L HA 0.796 5.136 4.340 -0.000 0.000 0.255 58 L C 1.055 177.911 176.870 -0.023 0.000 1.039 58 L CA -0.665 54.165 54.840 -0.017 0.000 0.846 58 L CB 1.862 43.878 42.059 -0.072 0.000 1.419 58 L HN 0.507 nan 8.230 nan 0.000 0.435 59 S N -1.036 114.648 115.700 -0.027 0.000 2.632 59 S HA 0.328 4.798 4.470 -0.000 0.000 0.271 59 S C 0.958 175.537 174.600 -0.035 0.000 1.260 59 S CA -0.083 58.101 58.200 -0.025 0.000 1.010 59 S CB 1.509 64.695 63.200 -0.023 0.000 0.965 59 S HN 0.797 nan 8.310 nan 0.000 0.534 60 G N 1.702 110.485 108.800 -0.028 0.000 2.586 60 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 60 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 60 G C 1.226 176.105 174.900 -0.035 0.000 1.216 60 G CA 1.312 46.394 45.100 -0.030 0.000 0.786 60 G HN 0.849 nan 8.290 nan 0.000 0.583 61 K N 0.454 120.836 120.400 -0.030 0.000 2.052 61 K HA -0.215 4.105 4.320 -0.000 0.000 0.215 61 K C 2.449 179.025 176.600 -0.040 0.000 1.053 61 K CA 2.079 58.347 56.287 -0.031 0.000 0.934 61 K CB -0.215 32.267 32.500 -0.029 0.000 0.717 61 K HN 0.563 nan 8.250 nan 0.000 0.450 62 E N -0.083 120.089 120.200 -0.047 0.000 1.998 62 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 62 E C 2.134 178.687 176.600 -0.079 0.000 1.003 62 E CA 1.319 57.683 56.400 -0.061 0.000 0.829 62 E CB -0.258 29.407 29.700 -0.059 0.000 0.777 62 E HN 0.241 nan 8.360 nan 0.000 0.460 63 Q N 1.460 121.202 119.800 -0.095 0.000 2.207 63 Q HA -0.292 4.048 4.340 -0.000 0.000 0.215 63 Q C 1.955 177.898 176.000 -0.096 0.000 1.006 63 Q CA 2.123 57.851 55.803 -0.125 0.000 0.903 63 Q CB -0.266 28.415 28.738 -0.096 0.000 0.947 63 Q HN 0.157 nan 8.270 nan 0.000 0.414 64 R N -0.542 119.920 120.500 -0.064 0.000 2.109 64 R HA -0.168 4.172 4.340 -0.000 0.000 0.227 64 R C 2.371 178.645 176.300 -0.043 0.000 1.132 64 R CA 2.100 58.172 56.100 -0.047 0.000 0.907 64 R CB -0.651 29.628 30.300 -0.034 0.000 0.825 64 R HN 0.433 nan 8.270 nan 0.000 0.432 65 I N 1.237 121.786 120.570 -0.035 0.000 2.143 65 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 65 I C 2.522 178.632 176.117 -0.012 0.000 1.068 65 I CA 1.340 62.629 61.300 -0.019 0.000 1.326 65 I CB -0.586 37.404 38.000 -0.017 0.000 1.028 65 I HN 0.347 nan 8.210 nan 0.000 0.412 66 L N 1.253 122.453 121.223 -0.038 0.000 1.991 66 L HA -0.309 4.030 4.340 -0.000 0.000 0.221 66 L C 2.603 179.457 176.870 -0.026 0.000 1.079 66 L CA 2.513 57.327 54.840 -0.043 0.000 0.778 66 L CB -0.858 41.086 42.059 -0.192 0.000 0.893 66 L HN 0.259 nan 8.230 nan 0.000 0.437 67 A N -0.587 122.203 122.820 -0.051 0.000 1.865 67 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 67 A C 2.361 179.929 177.584 -0.027 0.000 1.191 67 A CA 2.282 54.294 52.037 -0.041 0.000 0.623 67 A CB -0.853 18.120 19.000 -0.046 0.000 0.826 67 A HN 0.509 nan 8.150 nan 0.000 0.444 68 K N -0.430 119.958 120.400 -0.019 0.000 2.113 68 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 68 K C 1.925 178.525 176.600 -0.001 0.000 1.047 68 K CA 2.484 58.762 56.287 -0.013 0.000 0.928 68 K CB -0.965 31.531 32.500 -0.006 0.000 0.716 68 K HN 0.457 nan 8.250 nan 0.000 0.446 69 T N 0.796 115.367 114.554 0.028 0.000 2.732 69 T HA 0.002 4.352 4.350 -0.000 0.000 0.261 69 T C 1.820 176.553 174.700 0.055 0.000 1.040 69 T CA 1.404 63.550 62.100 0.076 0.000 1.145 69 T CB -0.216 68.723 68.868 0.119 0.000 0.866 69 T HN 0.146 nan 8.240 nan 0.000 0.427 70 I N 1.061 121.650 120.570 0.032 0.000 2.113 70 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 70 I C 2.341 178.415 176.117 -0.072 0.000 1.064 70 I CA 1.585 62.884 61.300 -0.002 0.000 1.320 70 I CB -0.339 37.654 38.000 -0.013 0.000 1.028 70 I HN 0.262 nan 8.210 nan 0.000 0.406 71 K N 0.087 120.433 120.400 -0.091 0.000 2.442 71 K HA -0.175 4.145 4.320 -0.000 0.000 0.199 71 K C 2.041 178.566 176.600 -0.126 0.000 1.044 71 K CA 0.910 57.112 56.287 -0.141 0.000 0.941 71 K CB -0.099 32.344 32.500 -0.094 0.000 0.759 71 K HN 0.398 nan 8.250 nan 0.000 0.472 72 R N -0.089 120.357 120.500 -0.090 0.000 2.087 72 R HA 0.102 4.442 4.340 -0.000 0.000 0.216 72 R C 2.395 178.654 176.300 -0.069 0.000 1.114 72 R CA 0.732 56.761 56.100 -0.118 0.000 1.002 72 R CB -0.222 29.958 30.300 -0.201 0.000 0.903 72 R HN 0.103 nan 8.270 nan 0.000 0.445 73 A N 1.822 124.638 122.820 -0.006 0.000 1.971 73 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 73 A C 2.035 179.609 177.584 -0.017 0.000 1.182 73 A CA 1.611 53.667 52.037 0.032 0.000 0.649 73 A CB -0.471 18.548 19.000 0.032 0.000 0.818 73 A HN 0.238 nan 8.150 nan 0.000 0.458 74 R N -0.666 119.761 120.500 -0.122 0.000 2.082 74 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 74 R C 2.138 178.479 176.300 0.068 0.000 1.140 74 R CA 1.634 57.610 56.100 -0.207 0.000 0.920 74 R CB -0.674 29.145 30.300 -0.801 0.000 0.828 74 R HN 0.554 nan 8.270 nan 0.000 0.430 75 I N 1.417 122.027 120.570 0.067 0.000 2.145 75 I HA -0.370 3.800 4.170 -0.000 0.000 0.244 75 I C 2.548 178.721 176.117 0.094 0.000 1.075 75 I CA 1.543 62.926 61.300 0.138 0.000 1.332 75 I CB -0.505 37.527 38.000 0.053 0.000 1.033 75 I HN 0.218 nan 8.210 nan 0.000 0.410 76 L N 0.015 121.264 121.223 0.043 0.000 2.013 76 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 76 L C 1.873 178.787 176.870 0.073 0.000 1.073 76 L CA 1.837 56.707 54.840 0.050 0.000 0.753 76 L CB -0.665 41.430 42.059 0.061 0.000 0.890 76 L HN 0.661 nan 8.230 nan 0.000 0.432 77 G N -2.242 106.612 108.800 0.090 0.000 2.260 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.179 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.179 77 G C 0.781 175.728 174.900 0.078 0.000 1.002 77 G CA 0.144 45.302 45.100 0.096 0.000 0.677 77 G HN 0.213 nan 8.290 nan 0.000 0.486 78 L N -0.124 121.140 121.223 0.069 0.000 2.156 78 L HA 0.375 4.715 4.340 -0.000 0.000 0.208 78 L C 1.251 178.148 176.870 0.043 0.000 1.095 78 L CA 0.863 55.736 54.840 0.055 0.000 0.770 78 L CB -0.155 41.941 42.059 0.062 0.000 0.914 78 L HN 0.164 nan 8.230 nan 0.000 0.439 79 L N 0.304 121.549 121.223 0.037 0.000 2.362 79 L HA 0.451 4.791 4.340 -0.000 0.000 0.271 79 L C -2.161 174.729 176.870 0.034 0.000 1.002 79 L CA -1.971 52.877 54.840 0.014 0.000 0.818 79 L CB 2.424 44.467 42.059 -0.026 0.000 1.298 79 L HN -0.223 nan 8.230 nan 0.000 0.420 80 P HA 0.111 nan 4.420 nan 0.000 0.274 80 P C -0.218 177.161 177.300 0.131 0.000 1.260 80 P CA -0.033 63.156 63.100 0.148 0.000 0.793 80 P CB 0.980 32.739 31.700 0.097 0.000 1.048 81 F N -1.771 118.186 119.950 0.013 0.000 2.680 81 F HA 0.255 4.782 4.527 -0.000 0.000 0.290 81 F C 1.330 177.137 175.800 0.012 0.000 1.114 81 F CA 0.582 58.589 58.000 0.012 0.000 1.333 81 F CB 0.379 39.384 39.000 0.008 0.000 1.091 81 F HN 0.244 nan 8.300 nan 0.000 0.606 82 T N -0.064 114.614 114.554 0.207 0.000 3.047 82 T HA 0.365 4.715 4.350 -0.000 0.000 0.340 82 T C -1.351 173.397 174.700 0.079 0.000 1.421 82 T CA -0.549 61.619 62.100 0.114 0.000 1.090 82 T CB 1.394 70.321 68.868 0.100 0.000 1.292 82 T HN -0.002 nan 8.240 nan 0.000 0.480 83 E N 1.818 122.051 120.200 0.054 0.000 2.281 83 E HA 0.501 4.851 4.350 -0.000 0.000 0.262 83 E C -0.752 175.866 176.600 0.029 0.000 0.933 83 E CA -1.149 55.275 56.400 0.039 0.000 0.809 83 E CB 1.958 31.677 29.700 0.031 0.000 1.242 83 E HN 0.386 nan 8.360 nan 0.000 0.418 84 K N 1.138 121.552 120.400 0.023 0.000 2.205 84 K HA 0.235 4.555 4.320 -0.000 0.000 0.279 84 K C -0.548 176.060 176.600 0.014 0.000 1.027 84 K CA -0.649 55.648 56.287 0.017 0.000 0.932 84 K CB 0.724 33.232 32.500 0.013 0.000 1.032 84 K HN 0.200 nan 8.250 nan 0.000 0.466 85 L N 4.606 125.837 121.223 0.013 0.000 2.342 85 L HA 0.097 4.437 4.340 -0.000 0.000 0.285 85 L C -0.363 176.512 176.870 0.008 0.000 1.095 85 L CA -0.083 54.763 54.840 0.011 0.000 0.843 85 L CB 0.393 42.459 42.059 0.010 0.000 1.201 85 L HN 0.371 nan 8.230 nan 0.000 0.445 86 V N 5.714 125.632 119.914 0.007 0.000 3.698 86 V HA 0.558 4.678 4.120 -0.000 0.000 0.280 86 V C 0.938 177.035 176.094 0.004 0.000 0.995 86 V CA -0.812 61.491 62.300 0.005 0.000 1.000 86 V CB 0.404 32.230 31.823 0.004 0.000 1.248 86 V HN 0.967 nan 8.190 nan 0.000 0.429 87 R N -0.367 120.135 120.500 0.003 0.000 3.995 87 R HA -0.210 4.130 4.340 -0.000 0.000 0.396 87 R C 0.316 176.618 176.300 0.003 0.000 0.241 87 R CA 0.963 57.065 56.100 0.003 0.000 1.272 87 R CB -1.571 28.731 30.300 0.003 0.000 1.078 87 R HN 1.092 nan 8.270 nan 0.000 0.526 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543