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 2hhh_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 0.000 177.301 177.300 0.001 0.000 0.000 16 P CA 0.000 63.101 63.100 0.001 0.000 0.000 16 P CB 0.000 31.700 31.700 0.000 0.000 0.000 17 S N 0.412 116.112 115.700 -0.000 0.000 3.586 17 S HA -0.133 4.337 4.470 -0.000 0.000 0.309 17 S C 0.214 174.812 174.600 -0.003 0.000 1.195 17 S CA 0.883 59.082 58.200 -0.001 0.000 0.895 17 S CB -0.946 62.255 63.200 0.002 0.000 0.983 17 S HN 0.363 nan 8.310 nan 0.000 0.563 18 R N 0.612 121.110 120.500 -0.003 0.000 4.141 18 R HA 0.325 4.665 4.340 -0.000 0.000 0.281 18 R C 0.967 177.263 176.300 -0.007 0.000 1.608 18 R CA -0.124 55.974 56.100 -0.004 0.000 1.426 18 R CB 0.135 30.434 30.300 -0.002 0.000 1.432 18 R HN 0.413 nan 8.270 nan 0.000 0.708 19 K N 0.431 120.824 120.400 -0.011 0.000 2.141 19 K HA 0.311 4.631 4.320 -0.000 0.000 0.202 19 K C 0.312 176.901 176.600 -0.018 0.000 1.045 19 K CA 0.955 57.233 56.287 -0.015 0.000 0.971 19 K CB 0.515 33.003 32.500 -0.020 0.000 0.795 19 K HN 0.301 nan 8.250 nan 0.000 0.459 20 A N -0.102 122.706 122.820 -0.020 0.000 2.586 20 A HA 0.399 4.719 4.320 -0.000 0.000 0.303 20 A C -1.836 175.732 177.584 -0.028 0.000 0.915 20 A CA -1.086 50.938 52.037 -0.021 0.000 0.626 20 A CB 0.218 19.202 19.000 -0.027 0.000 1.331 20 A HN -0.047 nan 8.150 nan 0.000 0.424 21 K N 1.051 121.439 120.400 -0.020 0.000 2.253 21 K HA 0.541 4.861 4.320 -0.000 0.000 0.277 21 K C 1.155 177.724 176.600 -0.051 0.000 1.053 21 K CA -0.129 56.145 56.287 -0.021 0.000 0.892 21 K CB 1.291 33.798 32.500 0.012 0.000 1.102 21 K HN 0.664 nan 8.250 nan 0.000 0.469 22 V N 3.369 123.207 119.914 -0.126 0.000 2.311 22 V HA -0.398 3.722 4.120 -0.000 0.000 0.256 22 V C 2.297 178.299 176.094 -0.154 0.000 1.077 22 V CA 2.203 64.348 62.300 -0.259 0.000 1.067 22 V CB -0.419 31.047 31.823 -0.596 0.000 0.659 22 V HN 0.825 nan 8.190 nan 0.000 0.451 23 K N 0.231 120.633 120.400 0.002 0.000 1.991 23 K HA -0.236 4.085 4.320 -0.000 0.000 0.212 23 K C 2.270 178.946 176.600 0.126 0.000 1.049 23 K CA 1.871 58.270 56.287 0.186 0.000 0.932 23 K CB -0.475 32.154 32.500 0.215 0.000 0.717 23 K HN 0.399 nan 8.250 nan 0.000 0.441 24 A N 0.597 123.456 122.820 0.065 0.000 1.903 24 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 24 A C 1.678 179.283 177.584 0.036 0.000 1.191 24 A CA 2.242 54.305 52.037 0.044 0.000 0.638 24 A CB -0.973 18.040 19.000 0.023 0.000 0.823 24 A HN 0.495 nan 8.150 nan 0.000 0.451 25 T N -0.039 114.523 114.554 0.012 0.000 3.607 25 T HA 0.497 4.847 4.350 -0.000 0.000 0.225 25 T C -0.603 174.102 174.700 0.008 0.000 0.904 25 T CA 0.250 62.349 62.100 -0.001 0.000 0.962 25 T CB -0.816 68.034 68.868 -0.029 0.000 1.221 25 T HN 0.266 nan 8.240 nan 0.000 0.641 26 L N -0.153 121.108 121.223 0.063 0.000 2.710 26 L HA 0.727 5.067 4.340 -0.000 0.000 0.260 26 L C 0.081 177.058 176.870 0.177 0.000 0.993 26 L CA -0.507 54.402 54.840 0.116 0.000 0.877 26 L CB 1.054 43.207 42.059 0.157 0.000 1.461 26 L HN 0.271 nan 8.230 nan 0.000 0.413 27 G N 0.478 109.404 108.800 0.211 0.000 2.543 27 G HA2 0.510 4.470 3.960 -0.000 0.000 0.267 27 G HA3 0.510 4.470 3.960 -0.000 0.000 0.267 27 G C -0.969 174.071 174.900 0.234 0.000 1.406 27 G CA -0.415 44.792 45.100 0.178 0.000 1.048 27 G HN 0.582 nan 8.290 nan 0.000 0.548 28 E N -0.498 119.764 120.200 0.103 0.000 2.331 28 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 28 E C -0.687 175.961 176.600 0.080 0.000 1.036 28 E CA 0.059 56.434 56.400 -0.040 0.000 0.864 28 E CB 0.937 30.608 29.700 -0.047 0.000 1.035 28 E HN 0.420 nan 8.360 nan 0.000 0.408 29 F N -1.236 118.729 119.950 0.026 0.000 2.650 29 F HA 0.368 4.895 4.527 -0.000 0.000 0.310 29 F C -1.048 174.751 175.800 -0.001 0.000 1.112 29 F CA -1.694 56.317 58.000 0.017 0.000 0.986 29 F CB 1.037 40.062 39.000 0.041 0.000 1.285 29 F HN 0.186 nan 8.300 nan 0.000 0.440 30 D N 3.140 123.628 120.400 0.146 0.000 2.339 30 D HA 0.200 4.840 4.640 -0.000 0.000 0.256 30 D C 0.743 177.135 176.300 0.154 0.000 1.214 30 D CA -0.056 53.984 54.000 0.067 0.000 0.877 30 D CB 1.109 41.935 40.800 0.045 0.000 1.111 30 D HN 0.748 nan 8.370 nan 0.000 0.478 31 L N 3.253 124.530 121.223 0.090 0.000 2.265 31 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 31 L C 2.253 179.155 176.870 0.054 0.000 1.117 31 L CA 0.683 55.581 54.840 0.096 0.000 0.782 31 L CB -0.149 41.920 42.059 0.017 0.000 0.914 31 L HN 0.469 nan 8.230 nan 0.000 0.441 32 R N -0.127 120.407 120.500 0.058 0.000 2.310 32 R HA -0.047 4.293 4.340 -0.000 0.000 0.202 32 R C 0.158 176.547 176.300 0.148 0.000 0.933 32 R CA -0.060 56.091 56.100 0.086 0.000 1.054 32 R CB 0.061 30.402 30.300 0.067 0.000 0.985 32 R HN 0.132 nan 8.270 nan 0.000 0.489 33 D N 0.330 120.776 120.400 0.076 0.000 2.470 33 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 33 D C 0.191 176.434 176.300 -0.096 0.000 1.196 33 D CA -0.441 53.538 54.000 -0.037 0.000 0.979 33 D CB 0.059 40.822 40.800 -0.060 0.000 1.059 33 D HN 0.269 nan 8.370 nan 0.000 0.515 34 Y N 1.468 121.762 120.300 -0.011 0.000 2.570 34 Y HA 0.219 4.769 4.550 -0.000 0.000 0.358 34 Y C 0.894 176.784 175.900 -0.017 0.000 1.185 34 Y CA -0.271 57.816 58.100 -0.022 0.000 1.299 34 Y CB -0.161 38.286 38.460 -0.022 0.000 1.219 34 Y HN 0.237 nan 8.280 nan 0.000 0.482 35 R N -0.162 120.145 120.500 -0.322 0.000 2.582 35 R HA 0.036 4.376 4.340 -0.000 0.000 0.285 35 R C 0.318 176.543 176.300 -0.125 0.000 0.940 35 R CA 0.001 55.960 56.100 -0.235 0.000 1.072 35 R CB 0.060 30.151 30.300 -0.349 0.000 1.527 35 R HN 0.380 nan 8.270 nan 0.000 0.538 36 N N 2.078 120.715 118.700 -0.104 0.000 3.105 36 N HA -0.025 4.715 4.740 -0.000 0.000 0.309 36 N C 0.915 176.394 175.510 -0.052 0.000 1.291 36 N CA -0.270 52.742 53.050 -0.064 0.000 1.153 36 N CB 0.252 38.714 38.487 -0.042 0.000 1.447 36 N HN -0.071 nan 8.380 nan 0.000 0.555 37 V N 0.820 120.707 119.914 -0.045 0.000 2.708 37 V HA -0.275 3.845 4.120 -0.000 0.000 0.264 37 V C 1.875 177.951 176.094 -0.029 0.000 1.124 37 V CA 1.673 63.954 62.300 -0.031 0.000 1.138 37 V CB -0.511 31.299 31.823 -0.022 0.000 0.706 37 V HN 0.678 nan 8.190 nan 0.000 0.493 38 E N -0.976 119.204 120.200 -0.034 0.000 2.481 38 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 38 E C 1.874 178.444 176.600 -0.050 0.000 1.047 38 E CA 0.767 57.147 56.400 -0.035 0.000 0.867 38 E CB 0.046 29.729 29.700 -0.029 0.000 0.858 38 E HN 0.530 nan 8.360 nan 0.000 0.513 39 V N 0.746 120.625 119.914 -0.060 0.000 2.735 39 V HA -0.012 4.108 4.120 -0.000 0.000 0.234 39 V C 2.118 178.215 176.094 0.005 0.000 1.121 39 V CA 0.249 62.491 62.300 -0.096 0.000 1.160 39 V CB -0.294 31.409 31.823 -0.200 0.000 0.908 39 V HN 0.104 nan 8.190 nan 0.000 0.495 40 L N 1.176 122.411 121.223 0.019 0.000 2.064 40 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 40 L C 2.649 179.604 176.870 0.142 0.000 1.077 40 L CA 2.640 57.548 54.840 0.113 0.000 0.766 40 L CB -1.211 40.843 42.059 -0.009 0.000 0.890 40 L HN 0.481 nan 8.230 nan 0.000 0.435 41 K N 0.483 120.904 120.400 0.035 0.000 2.127 41 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 41 K C 2.257 178.847 176.600 -0.016 0.000 1.050 41 K CA 1.747 58.035 56.287 0.003 0.000 0.929 41 K CB -0.138 32.350 32.500 -0.020 0.000 0.715 41 K HN 0.267 nan 8.250 nan 0.000 0.457 42 R N -0.100 120.364 120.500 -0.060 0.000 2.091 42 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 42 R C 2.210 178.350 176.300 -0.266 0.000 1.136 42 R CA 1.476 57.450 56.100 -0.210 0.000 0.959 42 R CB -0.755 29.314 30.300 -0.385 0.000 0.856 42 R HN 0.311 nan 8.270 nan 0.000 0.437 43 F N 0.851 120.745 119.950 -0.095 0.000 2.805 43 F HA 0.072 4.599 4.527 -0.000 0.000 0.301 43 F C 1.050 176.820 175.800 -0.049 0.000 1.196 43 F CA 0.316 58.277 58.000 -0.065 0.000 1.439 43 F CB -0.191 38.769 39.000 -0.067 0.000 1.117 43 F HN -0.138 nan 8.300 nan 0.000 0.581 44 L N -0.657 120.599 121.223 0.055 0.000 2.334 44 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 44 L C 0.831 177.701 176.870 -0.000 0.000 1.020 44 L CA -0.950 53.907 54.840 0.029 0.000 0.812 44 L CB 1.594 43.661 42.059 0.013 0.000 1.264 44 L HN 0.002 nan 8.230 nan 0.000 0.439 45 S N 0.218 115.921 115.700 0.005 0.000 2.640 45 S HA 0.096 4.566 4.470 -0.000 0.000 0.262 45 S C 0.559 175.156 174.600 -0.004 0.000 1.232 45 S CA -0.499 57.700 58.200 -0.002 0.000 0.988 45 S CB 0.548 63.752 63.200 0.006 0.000 1.034 45 S HN 0.593 nan 8.310 nan 0.000 0.569 46 E N 0.425 120.622 120.200 -0.004 0.000 2.520 46 E HA 0.179 4.529 4.350 -0.000 0.000 0.201 46 E C -0.032 176.571 176.600 0.005 0.000 1.122 46 E CA 0.456 56.854 56.400 -0.003 0.000 0.896 46 E CB -0.547 29.151 29.700 -0.003 0.000 0.891 46 E HN 0.597 nan 8.360 nan 0.000 0.533 47 T N -2.676 111.883 114.554 0.009 0.000 2.812 47 T HA 0.431 4.781 4.350 -0.000 0.000 0.294 47 T C 1.312 176.024 174.700 0.020 0.000 1.159 47 T CA -0.507 61.604 62.100 0.018 0.000 1.008 47 T CB 1.440 70.321 68.868 0.022 0.000 1.289 47 T HN 0.004 nan 8.240 nan 0.000 0.514 48 G N 0.662 109.482 108.800 0.033 0.000 2.503 48 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.221 48 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.221 48 G C 0.390 175.295 174.900 0.008 0.000 1.131 48 G CA 0.817 45.933 45.100 0.027 0.000 0.756 48 G HN 0.696 nan 8.290 nan 0.000 0.572 49 K N 0.166 120.579 120.400 0.021 0.000 2.616 49 K HA -0.075 4.245 4.320 -0.000 0.000 0.276 49 K C -0.034 176.575 176.600 0.016 0.000 0.979 49 K CA 0.382 56.680 56.287 0.018 0.000 1.055 49 K CB 0.515 33.028 32.500 0.022 0.000 0.826 49 K HN 0.203 nan 8.250 nan 0.000 0.490 50 I N 3.980 124.561 120.570 0.019 0.000 2.312 50 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 50 I C 0.480 176.627 176.117 0.050 0.000 1.031 50 I CA -0.583 60.738 61.300 0.034 0.000 1.293 50 I CB 0.297 38.311 38.000 0.022 0.000 1.403 50 I HN 0.332 nan 8.210 nan 0.000 0.484 51 L N 8.508 129.775 121.223 0.072 0.000 2.525 51 L HA 0.072 4.412 4.340 -0.000 0.000 0.278 51 L C -2.099 174.816 176.870 0.074 0.000 1.218 51 L CA -1.162 53.716 54.840 0.063 0.000 0.878 51 L CB -0.210 41.884 42.059 0.058 0.000 1.127 51 L HN 0.309 nan 8.230 nan 0.000 0.492 52 P HA 0.169 nan 4.420 nan 0.000 0.278 52 P C 0.187 177.521 177.300 0.057 0.000 1.238 52 P CA -0.574 62.554 63.100 0.047 0.000 0.794 52 P CB 0.699 32.418 31.700 0.031 0.000 0.955 53 R N 2.198 122.732 120.500 0.057 0.000 2.196 53 R HA -0.262 4.078 4.340 -0.000 0.000 0.259 53 R C 1.836 178.168 176.300 0.053 0.000 1.154 53 R CA 1.968 58.105 56.100 0.062 0.000 0.976 53 R CB -0.579 29.748 30.300 0.046 0.000 0.888 53 R HN 0.549 nan 8.270 nan 0.000 0.453 54 R N -0.199 120.324 120.500 0.037 0.000 2.139 54 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 54 R C 2.334 178.649 176.300 0.026 0.000 1.145 54 R CA 1.401 57.518 56.100 0.027 0.000 0.976 54 R CB -0.147 30.165 30.300 0.020 0.000 0.866 54 R HN 0.181 nan 8.270 nan 0.000 0.449 55 R N -0.296 120.222 120.500 0.029 0.000 2.024 55 R HA 0.026 4.366 4.340 -0.000 0.000 0.216 55 R C 2.566 178.879 176.300 0.022 0.000 1.259 55 R CA 1.652 57.760 56.100 0.013 0.000 1.001 55 R CB -1.586 28.715 30.300 0.002 0.000 0.881 55 R HN 0.357 nan 8.270 nan 0.000 0.459 56 T N -1.016 113.579 114.554 0.069 0.000 2.656 56 T HA -0.273 4.077 4.350 -0.000 0.000 0.262 56 T C 1.683 176.471 174.700 0.148 0.000 1.070 56 T CA 3.278 65.477 62.100 0.164 0.000 1.160 56 T CB -0.659 68.410 68.868 0.335 0.000 0.855 56 T HN 0.625 nan 8.240 nan 0.000 0.456 57 G N 0.943 109.814 108.800 0.118 0.000 2.213 57 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 57 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 57 G C 0.311 175.280 174.900 0.114 0.000 0.991 57 G CA 0.228 45.385 45.100 0.095 0.000 0.629 57 G HN 0.782 nan 8.290 nan 0.000 0.517 58 L N 1.004 122.325 121.223 0.163 0.000 2.294 58 L HA 0.433 4.773 4.340 -0.000 0.000 0.203 58 L C 1.585 178.499 176.870 0.073 0.000 1.150 58 L CA 0.769 55.688 54.840 0.132 0.000 0.847 58 L CB -0.206 41.941 42.059 0.147 0.000 1.231 58 L HN 0.594 nan 8.230 nan 0.000 0.568 59 S N -1.867 113.863 115.700 0.049 0.000 2.715 59 S HA 0.448 4.918 4.470 -0.000 0.000 0.307 59 S C 0.750 175.363 174.600 0.022 0.000 1.119 59 S CA -0.331 57.886 58.200 0.029 0.000 0.937 59 S CB 1.192 64.402 63.200 0.016 0.000 1.150 59 S HN 0.721 nan 8.310 nan 0.000 0.521 60 G N 0.722 109.531 108.800 0.015 0.000 2.505 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 60 G C 1.210 176.114 174.900 0.006 0.000 1.145 60 G CA 1.315 46.421 45.100 0.011 0.000 0.761 60 G HN 0.755 nan 8.290 nan 0.000 0.571 61 K N 0.131 120.532 120.400 0.002 0.000 2.021 61 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 61 K C 2.417 179.013 176.600 -0.007 0.000 1.047 61 K CA 0.896 57.181 56.287 -0.004 0.000 0.943 61 K CB -0.113 32.383 32.500 -0.008 0.000 0.725 61 K HN 0.417 nan 8.250 nan 0.000 0.439 62 E N 0.608 120.805 120.200 -0.005 0.000 2.002 62 E HA -0.337 4.013 4.350 -0.000 0.000 0.213 62 E C 1.966 178.560 176.600 -0.010 0.000 1.024 62 E CA 1.819 58.214 56.400 -0.008 0.000 0.876 62 E CB -0.302 29.402 29.700 0.007 0.000 0.799 62 E HN 0.231 nan 8.360 nan 0.000 0.497 63 Q N 1.192 120.999 119.800 0.010 0.000 2.250 63 Q HA -0.295 4.045 4.340 -0.000 0.000 0.215 63 Q C 1.935 177.930 176.000 -0.009 0.000 1.002 63 Q CA 2.256 58.065 55.803 0.011 0.000 0.910 63 Q CB -0.278 28.481 28.738 0.035 0.000 0.939 63 Q HN 0.181 nan 8.270 nan 0.000 0.416 64 R N -0.734 119.762 120.500 -0.007 0.000 2.092 64 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 64 R C 2.175 178.462 176.300 -0.021 0.000 1.119 64 R CA 1.398 57.492 56.100 -0.010 0.000 0.970 64 R CB -0.153 30.143 30.300 -0.006 0.000 0.864 64 R HN 0.449 nan 8.270 nan 0.000 0.440 65 I N 0.482 121.037 120.570 -0.025 0.000 2.206 65 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 65 I C 2.344 178.433 176.117 -0.048 0.000 1.078 65 I CA 0.676 61.959 61.300 -0.029 0.000 1.367 65 I CB -0.237 37.748 38.000 -0.025 0.000 1.078 65 I HN 0.214 nan 8.210 nan 0.000 0.413 66 L N 1.024 122.200 121.223 -0.077 0.000 2.270 66 L HA -0.264 4.076 4.340 -0.000 0.000 0.217 66 L C 2.450 179.251 176.870 -0.116 0.000 1.107 66 L CA 1.519 56.267 54.840 -0.152 0.000 0.772 66 L CB -0.283 41.608 42.059 -0.280 0.000 0.902 66 L HN 0.257 nan 8.230 nan 0.000 0.439 67 A N -0.062 122.718 122.820 -0.067 0.000 1.825 67 A HA -0.226 4.094 4.320 -0.000 0.000 0.214 67 A C 2.301 179.857 177.584 -0.046 0.000 1.206 67 A CA 1.899 53.908 52.037 -0.046 0.000 0.609 67 A CB -0.578 18.407 19.000 -0.026 0.000 0.851 67 A HN 0.426 nan 8.150 nan 0.000 0.445 68 K N -1.043 119.335 120.400 -0.037 0.000 2.020 68 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 68 K C 2.228 178.806 176.600 -0.037 0.000 1.050 68 K CA 1.993 58.258 56.287 -0.036 0.000 0.929 68 K CB -0.612 31.869 32.500 -0.031 0.000 0.714 68 K HN 0.506 nan 8.250 nan 0.000 0.443 69 T N 1.720 116.259 114.554 -0.025 0.000 2.624 69 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 69 T C 1.776 176.470 174.700 -0.010 0.000 1.041 69 T CA 1.669 63.775 62.100 0.010 0.000 1.159 69 T CB -0.285 68.593 68.868 0.017 0.000 0.863 69 T HN 0.194 nan 8.240 nan 0.000 0.434 70 I N 0.492 121.029 120.570 -0.056 0.000 2.657 70 I HA -0.169 4.001 4.170 -0.000 0.000 0.261 70 I C 2.328 178.376 176.117 -0.116 0.000 1.212 70 I CA 1.207 62.460 61.300 -0.078 0.000 1.453 70 I CB -0.279 37.671 38.000 -0.083 0.000 1.092 70 I HN 0.266 nan 8.210 nan 0.000 0.452 71 K N 0.425 120.769 120.400 -0.094 0.000 2.099 71 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 71 K C 2.223 178.774 176.600 -0.081 0.000 1.047 71 K CA 0.484 56.704 56.287 -0.113 0.000 0.963 71 K CB -0.041 32.423 32.500 -0.061 0.000 0.759 71 K HN 0.172 nan 8.250 nan 0.000 0.451 72 R N 0.974 121.446 120.500 -0.047 0.000 2.103 72 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 72 R C 2.445 178.758 176.300 0.021 0.000 1.132 72 R CA 1.735 57.811 56.100 -0.039 0.000 0.925 72 R CB -0.611 29.633 30.300 -0.093 0.000 0.842 72 R HN 0.194 nan 8.270 nan 0.000 0.430 73 A N 1.072 123.933 122.820 0.068 0.000 1.948 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 73 A C 2.132 179.719 177.584 0.005 0.000 1.177 73 A CA 1.651 53.735 52.037 0.077 0.000 0.636 73 A CB -0.521 18.507 19.000 0.048 0.000 0.815 73 A HN 0.277 nan 8.150 nan 0.000 0.449 74 R N -0.593 119.843 120.500 -0.108 0.000 2.094 74 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 74 R C 2.070 178.408 176.300 0.064 0.000 1.137 74 R CA 1.859 57.807 56.100 -0.253 0.000 0.943 74 R CB -0.466 29.327 30.300 -0.844 0.000 0.850 74 R HN 0.600 nan 8.270 nan 0.000 0.433 75 I N 1.119 121.759 120.570 0.116 0.000 2.127 75 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 75 I C 1.269 177.471 176.117 0.142 0.000 1.075 75 I CA 1.296 62.714 61.300 0.196 0.000 1.334 75 I CB -0.343 37.728 38.000 0.118 0.000 1.040 75 I HN 0.209 nan 8.210 nan 0.000 0.405 76 L N 1.857 123.144 121.223 0.106 0.000 2.974 76 L HA 0.077 4.417 4.340 -0.000 0.000 0.250 76 L C 1.484 178.410 176.870 0.092 0.000 1.376 76 L CA 0.084 54.983 54.840 0.099 0.000 1.170 76 L CB -1.491 40.642 42.059 0.123 0.000 1.577 76 L HN 0.452 nan 8.230 nan 0.000 0.429 77 G N 0.216 109.084 108.800 0.114 0.000 2.327 77 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.297 77 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.297 77 G C 1.085 176.032 174.900 0.078 0.000 0.994 77 G CA 0.938 46.103 45.100 0.110 0.000 0.735 77 G HN 0.538 nan 8.290 nan 0.000 0.518 78 L N -1.706 119.553 121.223 0.060 0.000 2.127 78 L HA 0.308 4.648 4.340 -0.000 0.000 0.203 78 L C 1.524 178.403 176.870 0.015 0.000 1.080 78 L CA 0.703 55.562 54.840 0.032 0.000 0.768 78 L CB -0.070 42.005 42.059 0.026 0.000 0.924 78 L HN 0.193 nan 8.230 nan 0.000 0.444 79 L N 0.340 121.557 121.223 -0.009 0.000 2.346 79 L HA 0.405 4.745 4.340 -0.000 0.000 0.274 79 L C -2.165 174.660 176.870 -0.075 0.000 1.007 79 L CA -1.978 52.832 54.840 -0.050 0.000 0.818 79 L CB 2.096 44.100 42.059 -0.092 0.000 1.284 79 L HN -0.187 nan 8.230 nan 0.000 0.424 80 P HA 0.108 nan 4.420 nan 0.000 0.275 80 P C -0.265 177.007 177.300 -0.047 0.000 1.270 80 P CA -0.015 63.126 63.100 0.069 0.000 0.791 80 P CB 0.809 32.555 31.700 0.076 0.000 1.089 81 F N -1.955 118.002 119.950 0.013 0.000 2.746 81 F HA 0.267 4.794 4.527 -0.000 0.000 0.313 81 F C 1.123 176.929 175.800 0.011 0.000 1.095 81 F CA 0.368 58.375 58.000 0.012 0.000 1.224 81 F CB 0.470 39.476 39.000 0.010 0.000 1.060 81 F HN 0.299 nan 8.300 nan 0.000 0.584 82 T N -0.065 114.602 114.554 0.189 0.000 3.343 82 T HA 0.260 4.610 4.350 -0.000 0.000 0.383 82 T C -2.043 172.703 174.700 0.077 0.000 1.615 82 T CA -0.667 61.497 62.100 0.108 0.000 1.153 82 T CB 1.067 69.996 68.868 0.101 0.000 1.434 82 T HN -0.125 nan 8.240 nan 0.000 0.476 83 E N 3.237 123.467 120.200 0.050 0.000 2.224 83 E HA 0.371 4.721 4.350 -0.000 0.000 0.265 83 E C -0.341 176.275 176.600 0.027 0.000 0.878 83 E CA -0.855 55.567 56.400 0.036 0.000 0.759 83 E CB 1.986 31.702 29.700 0.027 0.000 1.164 83 E HN 0.672 nan 8.360 nan 0.000 0.414 84 K N 1.084 121.497 120.400 0.023 0.000 2.542 84 K HA -0.034 4.286 4.320 -0.000 0.000 0.276 84 K C 0.403 177.011 176.600 0.013 0.000 0.963 84 K CA -0.201 56.096 56.287 0.017 0.000 0.975 84 K CB 0.280 32.789 32.500 0.014 0.000 0.901 84 K HN 0.217 nan 8.250 nan 0.000 0.506 85 L N 2.349 123.578 121.223 0.011 0.000 2.305 85 L HA 0.194 4.534 4.340 -0.000 0.000 0.281 85 L C -0.934 175.940 176.870 0.006 0.000 1.085 85 L CA -0.148 54.697 54.840 0.008 0.000 0.813 85 L CB 1.412 43.476 42.059 0.008 0.000 1.157 85 L HN 0.339 nan 8.230 nan 0.000 0.436 86 V N 7.097 127.014 119.914 0.004 0.000 2.293 86 V HA 0.769 4.889 4.120 -0.000 0.000 0.275 86 V C 0.259 176.354 176.094 0.001 0.000 1.021 86 V CA -0.400 61.902 62.300 0.003 0.000 0.815 86 V CB 0.307 32.132 31.823 0.002 0.000 1.025 86 V HN 0.979 nan 8.190 nan 0.000 0.448 87 R N 2.374 122.874 120.500 0.002 0.000 4.917 87 R HA 0.083 4.423 4.340 -0.000 0.000 0.168 87 R C -0.119 176.182 176.300 0.002 0.000 0.882 87 R CA -0.034 56.066 56.100 0.001 0.000 0.593 87 R CB -0.938 29.363 30.300 0.000 0.000 2.036 87 R HN 0.718 nan 8.270 nan 0.000 0.384 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 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543