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 1vox_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 0.000 177.300 177.300 0.001 0.000 0.000 16 P CA 0.000 63.100 63.100 0.001 0.000 0.000 16 P CB 0.000 31.701 31.700 0.001 0.000 0.000 17 S N -1.290 114.411 115.700 0.001 0.000 3.423 17 S HA -0.059 4.411 4.470 0.000 0.000 0.847 17 S C -0.096 174.505 174.600 0.001 0.000 1.172 17 S CA 1.157 59.358 58.200 0.001 0.000 0.998 17 S CB -0.246 62.954 63.200 0.000 0.000 0.656 17 S HN 0.922 nan 8.310 nan 0.000 0.293 18 R N 1.521 122.022 120.500 0.002 0.000 3.404 18 R HA 0.673 5.013 4.340 0.000 0.000 0.243 18 R C -0.144 176.157 176.300 0.002 0.000 1.474 18 R CA -0.647 55.455 56.100 0.003 0.000 1.018 18 R CB 0.706 31.010 30.300 0.006 0.000 1.568 18 R HN 0.707 nan 8.270 nan 0.000 0.498 19 K N -0.421 119.981 120.400 0.003 0.000 2.092 19 K HA 0.623 4.943 4.320 0.000 0.000 0.256 19 K C -0.840 175.762 176.600 0.003 0.000 1.041 19 K CA -0.442 55.845 56.287 0.000 0.000 1.070 19 K CB 1.260 33.758 32.500 -0.002 0.000 1.707 19 K HN 0.536 nan 8.250 nan 0.000 0.750 20 A N 1.240 124.060 122.820 0.000 0.000 2.429 20 A HA 0.109 4.429 4.320 0.000 0.000 0.242 20 A C -0.542 177.053 177.584 0.018 0.000 1.088 20 A CA 0.150 52.189 52.037 0.003 0.000 0.784 20 A CB 0.081 19.075 19.000 -0.010 0.000 1.038 20 A HN 0.479 nan 8.150 nan 0.000 0.501 21 K N 0.794 121.209 120.400 0.025 0.000 2.351 21 K HA 0.370 4.690 4.320 0.000 0.000 0.287 21 K C -1.074 175.570 176.600 0.074 0.000 1.068 21 K CA 0.525 56.837 56.287 0.042 0.000 0.998 21 K CB -0.359 32.165 32.500 0.040 0.000 0.968 21 K HN 0.353 nan 8.250 nan 0.000 0.464 22 V N 5.195 125.162 119.914 0.088 0.000 2.656 22 V HA 0.522 4.642 4.120 0.000 0.000 0.307 22 V C 0.316 176.481 176.094 0.118 0.000 1.051 22 V CA -0.716 61.680 62.300 0.160 0.000 0.893 22 V CB 1.672 33.594 31.823 0.166 0.000 0.999 22 V HN 0.922 nan 8.190 nan 0.000 0.426 23 K N 3.017 123.484 120.400 0.112 0.000 2.475 23 K HA 0.699 5.019 4.320 0.000 0.000 0.304 23 K C -0.877 175.662 176.600 -0.102 0.000 2.145 23 K CA 0.350 56.643 56.287 0.009 0.000 1.121 23 K CB 0.927 33.440 32.500 0.023 0.000 3.238 23 K HN 0.737 nan 8.250 nan 0.000 0.873 24 A N 1.745 124.536 122.820 -0.049 0.000 3.422 24 A HA 0.349 4.669 4.320 0.000 0.000 0.271 24 A C -0.038 177.576 177.584 0.050 0.000 1.104 24 A CA -0.403 51.610 52.037 -0.039 0.000 0.899 24 A CB 0.490 19.494 19.000 0.006 0.000 1.309 24 A HN 0.461 nan 8.150 nan 0.000 0.580 25 T N 1.218 115.821 114.554 0.082 0.000 2.542 25 T HA -0.019 4.331 4.350 0.000 0.000 0.257 25 T C 1.304 176.054 174.700 0.083 0.000 1.111 25 T CA 0.975 63.136 62.100 0.100 0.000 1.203 25 T CB -0.252 68.707 68.868 0.152 0.000 0.866 25 T HN 0.382 nan 8.240 nan 0.000 0.399 26 L N 0.227 121.537 121.223 0.145 0.000 2.425 26 L HA 0.398 4.738 4.340 0.000 0.000 0.225 26 L C 1.831 178.522 176.870 -0.299 0.000 1.222 26 L CA 0.976 55.826 54.840 0.017 0.000 0.832 26 L CB -0.575 41.564 42.059 0.132 0.000 1.238 26 L HN 0.642 nan 8.230 nan 0.000 0.533 27 G N -1.380 106.993 108.800 -0.712 0.000 3.912 27 G HA2 0.067 4.027 3.960 0.000 0.000 0.203 27 G HA3 0.067 4.027 3.960 0.000 0.000 0.203 27 G C 0.714 175.032 174.900 -0.970 0.000 1.112 27 G CA -0.141 44.292 45.100 -1.112 0.000 0.871 27 G HN 0.533 nan 8.290 nan 0.000 0.549 28 E N 0.642 120.437 120.200 -0.676 0.000 2.265 28 E HA 0.027 4.377 4.350 0.000 0.000 0.196 28 E C 1.158 177.603 176.600 -0.257 0.000 0.996 28 E CA 0.557 56.761 56.400 -0.327 0.000 0.832 28 E CB -0.274 29.338 29.700 -0.146 0.000 0.756 28 E HN 0.681 nan 8.360 nan 0.000 0.491 29 F N 0.363 120.301 119.950 -0.020 0.000 2.112 29 F HA 0.530 5.057 4.527 0.000 0.000 0.268 29 F C 0.128 175.911 175.800 -0.028 0.000 1.100 29 F CA -1.292 56.694 58.000 -0.024 0.000 1.170 29 F CB -0.064 38.915 39.000 -0.034 0.000 1.714 29 F HN -0.213 nan 8.300 nan 0.000 0.525 30 D N -1.720 118.923 120.400 0.405 0.000 2.746 30 D HA 0.211 4.851 4.640 0.000 0.000 0.211 30 D C -0.974 175.408 176.300 0.136 0.000 1.242 30 D CA -0.471 53.666 54.000 0.228 0.000 0.790 30 D CB 0.775 41.644 40.800 0.115 0.000 1.744 30 D HN 0.625 nan 8.370 nan 0.000 0.520 31 L N 3.104 124.385 121.223 0.097 0.000 2.933 31 L HA 0.242 4.582 4.340 0.000 0.000 0.258 31 L C 1.446 178.346 176.870 0.050 0.000 1.253 31 L CA 0.389 55.246 54.840 0.027 0.000 1.096 31 L CB -0.412 41.656 42.059 0.014 0.000 1.432 31 L HN 0.366 nan 8.230 nan 0.000 0.418 32 R N -1.195 119.353 120.500 0.080 0.000 2.834 32 R HA 0.052 4.392 4.340 0.000 0.000 0.129 32 R C 0.035 176.468 176.300 0.223 0.000 0.870 32 R CA -0.198 55.988 56.100 0.144 0.000 1.989 32 R CB 0.182 30.545 30.300 0.105 0.000 1.647 32 R HN 0.141 nan 8.270 nan 0.000 0.512 33 D N 0.056 120.546 120.400 0.150 0.000 2.417 33 D HA 0.015 4.655 4.640 0.000 0.000 0.250 33 D C 0.129 176.532 176.300 0.172 0.000 1.166 33 D CA 0.468 54.568 54.000 0.166 0.000 0.881 33 D CB 0.530 41.393 40.800 0.105 0.000 1.164 33 D HN 0.186 nan 8.370 nan 0.000 0.467 34 Y N 2.450 122.766 120.300 0.028 0.000 2.479 34 Y HA 0.138 4.688 4.550 0.000 0.000 0.283 34 Y C 2.202 178.118 175.900 0.027 0.000 1.109 34 Y CA -0.058 58.057 58.100 0.025 0.000 1.239 34 Y CB 0.109 38.581 38.460 0.019 0.000 1.108 34 Y HN 0.361 nan 8.280 nan 0.000 0.548 35 R N 1.228 121.830 120.500 0.170 0.000 2.139 35 R HA -0.136 4.204 4.340 0.000 0.000 0.243 35 R C -0.343 175.999 176.300 0.069 0.000 1.145 35 R CA 1.465 57.627 56.100 0.102 0.000 0.976 35 R CB -0.801 29.546 30.300 0.078 0.000 0.866 35 R HN 0.488 nan 8.270 nan 0.000 0.449 36 N N -0.219 118.517 118.700 0.059 0.000 2.644 36 N HA 0.122 4.862 4.740 0.000 0.000 0.313 36 N C -1.119 174.409 175.510 0.030 0.000 1.863 36 N CA -0.398 52.679 53.050 0.046 0.000 0.918 36 N CB 1.644 40.163 38.487 0.055 0.000 1.320 36 N HN -0.196 nan 8.380 nan 0.000 0.490 37 V N 1.002 120.905 119.914 -0.018 0.000 2.788 37 V HA -0.032 4.088 4.120 0.000 0.000 0.307 37 V C 0.921 176.994 176.094 -0.035 0.000 1.069 37 V CA 1.082 63.331 62.300 -0.086 0.000 1.173 37 V CB 1.308 33.020 31.823 -0.185 0.000 0.925 37 V HN 0.541 nan 8.190 nan 0.000 0.492 38 E N 2.858 123.032 120.200 -0.042 0.000 3.875 38 E HA 0.015 4.365 4.350 0.000 0.000 0.239 38 E C 1.513 178.100 176.600 -0.021 0.000 1.293 38 E CA 0.733 57.132 56.400 -0.001 0.000 1.646 38 E CB 0.077 29.824 29.700 0.078 0.000 1.954 38 E HN 0.315 nan 8.360 nan 0.000 0.686 39 V N 2.942 122.794 119.914 -0.104 0.000 2.453 39 V HA -0.216 3.904 4.120 0.000 0.000 0.252 39 V C 2.368 178.437 176.094 -0.042 0.000 1.068 39 V CA 1.867 64.126 62.300 -0.068 0.000 1.070 39 V CB -0.540 30.953 31.823 -0.551 0.000 0.664 39 V HN 0.299 nan 8.190 nan 0.000 0.461 40 L N -0.548 120.608 121.223 -0.112 0.000 2.353 40 L HA -0.168 4.172 4.340 0.000 0.000 0.220 40 L C 2.406 179.238 176.870 -0.063 0.000 1.133 40 L CA 2.069 56.846 54.840 -0.105 0.000 0.798 40 L CB -0.583 41.371 42.059 -0.174 0.000 0.922 40 L HN 0.383 nan 8.230 nan 0.000 0.445 41 K N -0.585 119.788 120.400 -0.045 0.000 2.267 41 K HA 0.013 4.333 4.320 0.000 0.000 0.213 41 K C 2.381 178.958 176.600 -0.039 0.000 1.060 41 K CA -0.371 55.894 56.287 -0.038 0.000 0.935 41 K CB 0.143 32.620 32.500 -0.039 0.000 1.096 41 K HN -0.123 nan 8.250 nan 0.000 0.468 42 R N 0.545 121.020 120.500 -0.042 0.000 2.113 42 R HA -0.114 4.226 4.340 0.000 0.000 0.231 42 R C 1.994 178.169 176.300 -0.209 0.000 1.129 42 R CA 1.978 57.988 56.100 -0.151 0.000 0.915 42 R CB -0.791 29.380 30.300 -0.216 0.000 0.837 42 R HN 0.225 nan 8.270 nan 0.000 0.430 43 F N 0.808 120.695 119.950 -0.105 0.000 2.699 43 F HA 0.043 4.570 4.527 0.000 0.000 0.298 43 F C 1.364 177.112 175.800 -0.087 0.000 1.154 43 F CA -0.097 57.844 58.000 -0.099 0.000 1.457 43 F CB -0.360 38.560 39.000 -0.133 0.000 1.106 43 F HN 0.044 nan 8.300 nan 0.000 0.585 44 L N -0.020 121.236 121.223 0.056 0.000 2.472 44 L HA 0.229 4.569 4.340 0.000 0.000 0.260 44 L C 0.886 177.749 176.870 -0.011 0.000 1.209 44 L CA -0.415 54.431 54.840 0.011 0.000 0.817 44 L CB 0.550 42.600 42.059 -0.014 0.000 1.106 44 L HN 0.090 nan 8.230 nan 0.000 0.479 45 S N 0.779 116.469 115.700 -0.016 0.000 2.573 45 S HA 0.040 4.510 4.470 0.000 0.000 0.277 45 S C 0.476 175.060 174.600 -0.027 0.000 1.346 45 S CA -0.328 57.859 58.200 -0.022 0.000 1.034 45 S CB 0.521 63.706 63.200 -0.025 0.000 0.879 45 S HN 0.720 nan 8.310 nan 0.000 0.528 46 E N 0.764 120.947 120.200 -0.028 0.000 2.494 46 E HA 0.081 4.431 4.350 0.000 0.000 0.193 46 E C -0.063 176.525 176.600 -0.021 0.000 1.074 46 E CA 0.226 56.610 56.400 -0.027 0.000 0.867 46 E CB 0.095 29.779 29.700 -0.028 0.000 0.924 46 E HN 0.672 nan 8.360 nan 0.000 0.502 47 T N -2.079 112.461 114.554 -0.023 0.000 2.742 47 T HA 0.356 4.706 4.350 0.000 0.000 0.282 47 T C 0.993 175.673 174.700 -0.033 0.000 1.025 47 T CA -0.474 61.613 62.100 -0.022 0.000 1.020 47 T CB 1.511 70.365 68.868 -0.022 0.000 1.317 47 T HN 0.051 nan 8.240 nan 0.000 0.538 48 G N -0.071 108.702 108.800 -0.045 0.000 2.777 48 G HA2 0.069 4.029 3.960 0.000 0.000 0.211 48 G HA3 0.069 4.029 3.960 0.000 0.000 0.211 48 G C 0.178 175.017 174.900 -0.102 0.000 1.149 48 G CA -0.174 44.880 45.100 -0.076 0.000 0.785 48 G HN 0.555 nan 8.290 nan 0.000 0.536 49 K N 1.163 121.514 120.400 -0.082 0.000 2.437 49 K HA 0.065 4.385 4.320 0.000 0.000 0.277 49 K C -0.018 176.541 176.600 -0.068 0.000 1.073 49 K CA 0.045 56.284 56.287 -0.079 0.000 1.105 49 K CB 0.847 33.315 32.500 -0.052 0.000 0.881 49 K HN 0.163 nan 8.250 nan 0.000 0.475 50 I N 4.950 125.474 120.570 -0.077 0.000 2.752 50 I HA -0.138 4.032 4.170 0.000 0.000 0.286 50 I C 0.627 176.720 176.117 -0.041 0.000 1.180 50 I CA 0.035 61.300 61.300 -0.058 0.000 1.404 50 I CB -0.156 37.809 38.000 -0.059 0.000 1.389 50 I HN 0.380 nan 8.210 nan 0.000 0.549 51 L N 9.257 130.460 121.223 -0.032 0.000 2.700 51 L HA -0.102 4.238 4.340 0.000 0.000 0.276 51 L C -1.405 175.453 176.870 -0.020 0.000 1.200 51 L CA -0.739 54.087 54.840 -0.023 0.000 0.951 51 L CB -0.288 41.761 42.059 -0.017 0.000 1.226 51 L HN 0.473 nan 8.230 nan 0.000 0.489 52 P HA -0.022 nan 4.420 nan 0.000 0.206 52 P C 1.154 178.447 177.300 -0.011 0.000 1.212 52 P CA 0.645 63.736 63.100 -0.014 0.000 0.919 52 P CB 0.265 31.957 31.700 -0.013 0.000 0.755 53 R N -2.939 117.556 120.500 -0.008 0.000 3.054 53 R HA 0.194 4.534 4.340 0.000 0.000 0.112 53 R C 1.986 178.285 176.300 -0.002 0.000 0.821 53 R CA 0.350 56.446 56.100 -0.006 0.000 2.011 53 R CB -0.278 30.019 30.300 -0.005 0.000 1.632 53 R HN -0.159 nan 8.270 nan 0.000 0.493 54 R N 1.110 121.609 120.500 -0.001 0.000 2.234 54 R HA 0.102 4.442 4.340 0.000 0.000 0.209 54 R C 1.855 178.158 176.300 0.005 0.000 1.077 54 R CA 1.475 57.577 56.100 0.002 0.000 0.866 54 R CB -0.618 29.682 30.300 -0.000 0.000 0.764 54 R HN -0.021 nan 8.270 nan 0.000 0.459 55 R N 0.986 121.488 120.500 0.004 0.000 2.371 55 R HA -0.071 4.269 4.340 0.000 0.000 0.226 55 R C 1.772 178.081 176.300 0.014 0.000 1.132 55 R CA 1.235 57.339 56.100 0.007 0.000 1.027 55 R CB -0.939 29.361 30.300 -0.000 0.000 0.848 55 R HN 0.445 nan 8.270 nan 0.000 0.479 56 T N -0.647 113.912 114.554 0.008 0.000 2.897 56 T HA -0.084 4.266 4.350 0.000 0.000 0.271 56 T C 1.573 176.286 174.700 0.022 0.000 1.084 56 T CA 1.387 63.491 62.100 0.007 0.000 1.123 56 T CB -0.088 68.777 68.868 -0.006 0.000 0.865 56 T HN 0.582 nan 8.240 nan 0.000 0.496 57 G N 0.936 109.756 108.800 0.033 0.000 3.444 57 G HA2 -0.352 3.608 3.960 0.000 0.000 0.222 57 G HA3 -0.352 3.608 3.960 0.000 0.000 0.222 57 G C 0.868 175.777 174.900 0.015 0.000 1.358 57 G CA 0.498 45.632 45.100 0.057 0.000 0.880 57 G HN 0.484 nan 8.290 nan 0.000 0.555 58 L N 0.647 121.857 121.223 -0.021 0.000 1.947 58 L HA 0.321 4.661 4.340 0.000 0.000 0.211 58 L C 2.510 179.369 176.870 -0.018 0.000 1.098 58 L CA 2.719 57.535 54.840 -0.039 0.000 0.767 58 L CB -0.510 41.510 42.059 -0.065 0.000 0.891 58 L HN 0.927 nan 8.230 nan 0.000 0.436 59 S N -3.710 111.979 115.700 -0.017 0.000 6.738 59 S HA 0.222 4.692 4.470 0.000 0.000 0.094 59 S C 0.596 175.190 174.600 -0.011 0.000 1.459 59 S CA 0.041 58.235 58.200 -0.010 0.000 1.010 59 S CB 0.598 63.792 63.200 -0.009 0.000 1.538 59 S HN 0.264 nan 8.310 nan 0.000 0.569 60 G N 0.728 109.521 108.800 -0.012 0.000 2.540 60 G HA2 0.225 4.185 3.960 0.000 0.000 0.163 60 G HA3 0.225 4.185 3.960 0.000 0.000 0.163 60 G C 0.828 175.722 174.900 -0.010 0.000 1.501 60 G CA 0.688 45.782 45.100 -0.011 0.000 0.715 60 G HN 0.560 nan 8.290 nan 0.000 1.086 61 K N 0.767 121.161 120.400 -0.009 0.000 2.057 61 K HA 0.031 4.351 4.320 0.000 0.000 0.206 61 K C 1.528 178.124 176.600 -0.008 0.000 1.050 61 K CA 1.198 57.481 56.287 -0.007 0.000 0.935 61 K CB -0.037 32.460 32.500 -0.005 0.000 0.715 61 K HN 0.270 nan 8.250 nan 0.000 0.439 62 E N -0.144 120.048 120.200 -0.012 0.000 2.416 62 E HA -0.091 4.259 4.350 0.000 0.000 0.189 62 E C 0.919 177.507 176.600 -0.021 0.000 1.091 62 E CA 0.047 56.438 56.400 -0.015 0.000 0.889 62 E CB 0.545 30.232 29.700 -0.022 0.000 1.015 62 E HN 0.205 nan 8.360 nan 0.000 0.479 63 Q N -0.013 119.777 119.800 -0.017 0.000 2.288 63 Q HA 0.091 4.431 4.340 0.000 0.000 0.256 63 Q C 1.455 177.448 176.000 -0.011 0.000 0.835 63 Q CA 0.315 56.108 55.803 -0.018 0.000 0.958 63 Q CB 0.368 29.094 28.738 -0.020 0.000 1.125 63 Q HN 0.056 nan 8.270 nan 0.000 0.513 64 R N 0.182 120.677 120.500 -0.007 0.000 2.115 64 R HA -0.108 4.232 4.340 0.000 0.000 0.239 64 R C 1.802 178.101 176.300 -0.001 0.000 1.133 64 R CA 2.198 58.295 56.100 -0.004 0.000 0.935 64 R CB -0.473 29.826 30.300 -0.002 0.000 0.853 64 R HN 0.283 nan 8.270 nan 0.000 0.433 65 I N 0.129 120.700 120.570 0.002 0.000 3.228 65 I HA -0.086 4.084 4.170 0.000 0.000 0.279 65 I C 2.033 178.156 176.117 0.011 0.000 1.221 65 I CA -0.014 61.291 61.300 0.008 0.000 1.458 65 I CB -0.076 37.931 38.000 0.011 0.000 1.105 65 I HN 0.067 nan 8.210 nan 0.000 0.445 66 L N 1.970 123.196 121.223 0.004 0.000 2.089 66 L HA -0.246 4.094 4.340 0.000 0.000 0.213 66 L C 2.642 179.515 176.870 0.005 0.000 1.079 66 L CA 2.135 56.977 54.840 0.002 0.000 0.758 66 L CB -0.725 41.325 42.059 -0.015 0.000 0.891 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 A N -0.498 122.322 122.820 -0.001 0.000 1.903 67 A HA -0.320 4.000 4.320 0.000 0.000 0.219 67 A C 2.328 179.918 177.584 0.010 0.000 1.191 67 A CA 2.537 54.572 52.037 -0.003 0.000 0.638 67 A CB -0.592 18.404 19.000 -0.008 0.000 0.823 67 A HN 0.597 nan 8.150 nan 0.000 0.451 68 K N -1.458 118.953 120.400 0.018 0.000 2.228 68 K HA -0.007 4.313 4.320 0.000 0.000 0.202 68 K C 1.972 178.603 176.600 0.051 0.000 1.051 68 K CA 1.220 57.524 56.287 0.029 0.000 0.960 68 K CB -0.283 32.230 32.500 0.023 0.000 0.743 68 K HN 0.422 nan 8.250 nan 0.000 0.458 69 T N 1.686 116.275 114.554 0.058 0.000 2.759 69 T HA -0.085 4.265 4.350 0.000 0.000 0.269 69 T C 1.759 176.559 174.700 0.166 0.000 1.042 69 T CA 1.173 63.336 62.100 0.105 0.000 1.140 69 T CB -0.087 68.832 68.868 0.085 0.000 0.864 69 T HN 0.175 nan 8.240 nan 0.000 0.455 70 I N -0.251 120.379 120.570 0.100 0.000 3.265 70 I HA 0.139 4.309 4.170 0.000 0.000 0.282 70 I C 2.310 178.487 176.117 0.099 0.000 1.207 70 I CA 0.353 61.714 61.300 0.101 0.000 1.449 70 I CB -0.173 37.837 38.000 0.017 0.000 1.121 70 I HN 0.040 nan 8.210 nan 0.000 0.442 71 K N 1.833 122.271 120.400 0.063 0.000 2.211 71 K HA -0.149 4.171 4.320 0.000 0.000 0.204 71 K C 2.161 178.801 176.600 0.068 0.000 1.047 71 K CA 1.163 57.480 56.287 0.050 0.000 0.935 71 K CB 0.053 32.571 32.500 0.030 0.000 0.728 71 K HN 0.244 nan 8.250 nan 0.000 0.452 72 R N -0.038 120.510 120.500 0.080 0.000 2.103 72 R HA -0.182 4.158 4.340 0.000 0.000 0.242 72 R C 2.373 178.714 176.300 0.069 0.000 1.142 72 R CA 1.389 57.522 56.100 0.054 0.000 0.960 72 R CB -0.556 29.755 30.300 0.018 0.000 0.858 72 R HN 0.230 nan 8.270 nan 0.000 0.439 73 A N 1.528 124.428 122.820 0.133 0.000 1.917 73 A HA -0.244 4.076 4.320 0.000 0.000 0.219 73 A C 2.113 179.752 177.584 0.092 0.000 1.182 73 A CA 1.512 53.632 52.037 0.138 0.000 0.633 73 A CB -0.472 18.625 19.000 0.162 0.000 0.819 73 A HN 0.267 nan 8.150 nan 0.000 0.448 74 R N -0.681 119.872 120.500 0.087 0.000 2.127 74 R HA -0.125 4.215 4.340 0.000 0.000 0.228 74 R C 2.080 178.427 176.300 0.078 0.000 1.125 74 R CA 1.932 58.090 56.100 0.096 0.000 0.904 74 R CB -0.662 29.708 30.300 0.116 0.000 0.831 74 R HN 0.578 nan 8.270 nan 0.000 0.431 75 I N 1.219 121.827 120.570 0.064 0.000 2.423 75 I HA -0.250 3.920 4.170 0.000 0.000 0.254 75 I C 1.791 177.926 176.117 0.029 0.000 1.151 75 I CA 1.134 62.459 61.300 0.043 0.000 1.421 75 I CB -0.182 37.837 38.000 0.032 0.000 1.079 75 I HN 0.205 nan 8.210 nan 0.000 0.431 76 L N 0.570 121.811 121.223 0.029 0.000 2.645 76 L HA 0.168 4.508 4.340 0.000 0.000 0.235 76 L C 1.777 178.666 176.870 0.031 0.000 1.150 76 L CA 0.442 55.292 54.840 0.017 0.000 0.911 76 L CB -0.559 41.499 42.059 -0.002 0.000 1.077 76 L HN 0.472 nan 8.230 nan 0.000 0.438 77 G N 0.709 109.534 108.800 0.041 0.000 2.270 77 G HA2 -0.403 3.557 3.960 0.000 0.000 0.268 77 G HA3 -0.403 3.557 3.960 0.000 0.000 0.268 77 G C 1.042 175.973 174.900 0.053 0.000 0.982 77 G CA 0.893 46.018 45.100 0.042 0.000 0.628 77 G HN 0.420 nan 8.290 nan 0.000 0.544 78 L N -0.606 120.657 121.223 0.067 0.000 2.261 78 L HA 0.362 4.702 4.340 0.000 0.000 0.216 78 L C 0.928 177.844 176.870 0.078 0.000 1.114 78 L CA 1.249 56.141 54.840 0.086 0.000 0.777 78 L CB -0.028 42.117 42.059 0.143 0.000 0.910 78 L HN 0.410 nan 8.230 nan 0.000 0.440 79 L N -1.692 119.577 121.223 0.076 0.000 2.466 79 L HA 0.367 4.707 4.340 0.000 0.000 0.258 79 L C -2.028 174.892 176.870 0.085 0.000 0.973 79 L CA -1.734 53.148 54.840 0.070 0.000 0.826 79 L CB 2.226 44.324 42.059 0.064 0.000 1.372 79 L HN -0.255 nan 8.230 nan 0.000 0.409 80 P HA 0.107 nan 4.420 nan 0.000 0.273 80 P C 0.432 177.875 177.300 0.238 0.000 1.324 80 P CA 0.605 63.783 63.100 0.129 0.000 0.728 80 P CB 0.934 32.697 31.700 0.105 0.000 1.614 81 F N -1.888 118.068 119.950 0.009 0.000 2.423 81 F HA 0.335 4.862 4.527 0.000 0.000 0.269 81 F C 1.046 176.849 175.800 0.006 0.000 0.880 81 F CA 0.894 58.899 58.000 0.008 0.000 1.134 81 F CB 0.179 39.183 39.000 0.006 0.000 1.143 81 F HN 0.142 nan 8.300 nan 0.000 0.802 82 T N -0.755 113.877 114.554 0.131 0.000 2.787 82 T HA 0.411 4.761 4.350 0.000 0.000 0.297 82 T C -0.728 173.998 174.700 0.044 0.000 1.221 82 T CA -0.525 61.589 62.100 0.022 0.000 1.006 82 T CB 1.503 70.368 68.868 -0.004 0.000 1.328 82 T HN 0.109 nan 8.240 nan 0.000 0.509 83 E N 0.293 120.503 120.200 0.016 0.000 3.232 83 E HA 0.629 4.979 4.350 0.000 0.000 0.248 83 E C -0.983 175.627 176.600 0.017 0.000 1.048 83 E CA -0.899 55.511 56.400 0.016 0.000 1.204 83 E CB 0.618 30.319 29.700 0.001 0.000 1.535 83 E HN 0.255 nan 8.360 nan 0.000 0.567 84 K N -0.055 120.351 120.400 0.010 0.000 2.328 84 K HA 0.593 4.913 4.320 0.000 0.000 0.246 84 K C -1.250 175.351 176.600 0.002 0.000 0.955 84 K CA -0.502 55.791 56.287 0.009 0.000 0.817 84 K CB 1.714 34.220 32.500 0.010 0.000 1.208 84 K HN 0.210 nan 8.250 nan 0.000 0.432 85 L N -0.227 120.997 121.223 0.002 0.000 2.630 85 L HA 0.678 5.018 4.340 0.000 0.000 0.249 85 L C -1.644 175.226 176.870 -0.001 0.000 1.130 85 L CA -0.823 54.016 54.840 -0.002 0.000 0.987 85 L CB 2.207 44.263 42.059 -0.004 0.000 1.575 85 L HN 0.387 nan 8.230 nan 0.000 0.386 86 V N 0.901 120.813 119.914 -0.002 0.000 2.971 86 V HA 0.591 4.711 4.120 0.000 0.000 0.309 86 V C -0.259 175.834 176.094 -0.002 0.000 1.130 86 V CA -0.754 61.545 62.300 -0.002 0.000 0.964 86 V CB 1.964 33.785 31.823 -0.003 0.000 1.029 86 V HN 0.616 nan 8.190 nan 0.000 0.427 87 R N 0.650 121.149 120.500 -0.001 0.000 3.994 87 R HA -0.179 4.161 4.340 0.000 0.000 0.403 87 R C 0.424 176.724 176.300 -0.000 0.000 1.126 87 R CA 1.398 57.498 56.100 -0.001 0.000 1.143 87 R CB -1.927 28.372 30.300 -0.002 0.000 1.695 87 R HN 1.009 nan 8.270 nan 0.000 0.555 88 K N 0.000 120.400 120.400 0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543