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 1hnx_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 0.000 177.305 177.300 0.009 0.000 0.000 16 P CA 0.000 63.104 63.100 0.007 0.000 0.000 16 P CB 0.000 31.703 31.700 0.006 0.000 0.000 17 S N -0.432 115.273 115.700 0.009 0.000 2.765 17 S HA -0.115 4.355 4.470 -0.000 0.000 0.266 17 S C 0.050 174.657 174.600 0.011 0.000 1.302 17 S CA 0.810 59.017 58.200 0.011 0.000 1.274 17 S CB -0.999 62.210 63.200 0.014 0.000 1.559 17 S HN 0.424 nan 8.310 nan 0.000 0.658 18 R N 1.644 122.150 120.500 0.009 0.000 2.248 18 R HA 0.393 4.733 4.340 -0.000 0.000 0.337 18 R C 0.482 176.785 176.300 0.005 0.000 1.106 18 R CA 0.019 56.124 56.100 0.009 0.000 0.959 18 R CB 0.215 30.520 30.300 0.008 0.000 1.075 18 R HN 0.590 nan 8.270 nan 0.000 0.480 19 K N 0.688 121.090 120.400 0.004 0.000 2.665 19 K HA 0.361 4.681 4.320 -0.000 0.000 0.194 19 K C -0.634 175.963 176.600 -0.005 0.000 1.135 19 K CA -0.068 56.218 56.287 -0.002 0.000 1.089 19 K CB 1.185 33.682 32.500 -0.004 0.000 0.817 19 K HN 0.601 nan 8.250 nan 0.000 0.506 20 A N 0.968 123.788 122.820 0.001 0.000 2.435 20 A HA -0.066 4.254 4.320 -0.000 0.000 0.686 20 A C -1.328 176.260 177.584 0.007 0.000 0.138 20 A CA -0.707 51.331 52.037 0.001 0.000 0.024 20 A CB -0.413 18.580 19.000 -0.011 0.000 3.974 20 A HN 0.097 nan 8.150 nan 0.000 0.548 21 K N 1.326 121.739 120.400 0.020 0.000 2.258 21 K HA 0.531 4.851 4.320 -0.000 0.000 0.284 21 K C 1.171 177.792 176.600 0.036 0.000 1.051 21 K CA 0.305 56.619 56.287 0.044 0.000 0.923 21 K CB 1.211 33.749 32.500 0.063 0.000 1.046 21 K HN 0.957 nan 8.250 nan 0.000 0.474 22 V N 3.543 123.479 119.914 0.036 0.000 2.944 22 V HA -0.256 3.864 4.120 -0.000 0.000 0.265 22 V C 1.981 178.072 176.094 -0.004 0.000 1.125 22 V CA 1.678 63.938 62.300 -0.067 0.000 1.145 22 V CB -0.629 31.110 31.823 -0.140 0.000 0.725 22 V HN 0.711 nan 8.190 nan 0.000 0.510 23 K N 0.144 120.644 120.400 0.166 0.000 2.128 23 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 23 K C 2.300 178.984 176.600 0.141 0.000 1.050 23 K CA 0.996 57.435 56.287 0.255 0.000 0.966 23 K CB -0.206 32.453 32.500 0.265 0.000 0.759 23 K HN 0.374 nan 8.250 nan 0.000 0.454 24 A N 0.790 123.660 122.820 0.082 0.000 1.851 24 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 24 A C 1.335 178.930 177.584 0.018 0.000 1.195 24 A CA 1.927 53.994 52.037 0.049 0.000 0.622 24 A CB -1.036 17.982 19.000 0.031 0.000 0.831 24 A HN 0.351 nan 8.150 nan 0.000 0.444 25 T N 0.763 115.305 114.554 -0.019 0.000 4.280 25 T HA 0.471 4.821 4.350 -0.000 0.000 0.245 25 T C -0.625 174.016 174.700 -0.099 0.000 1.100 25 T CA 0.555 62.621 62.100 -0.057 0.000 1.137 25 T CB -0.900 67.920 68.868 -0.080 0.000 1.296 25 T HN 0.295 nan 8.240 nan 0.000 0.998 26 L N 0.360 121.547 121.223 -0.059 0.000 3.170 26 L HA 0.682 5.022 4.340 -0.000 0.000 0.286 26 L C -0.030 176.848 176.870 0.014 0.000 1.006 26 L CA -0.454 54.326 54.840 -0.100 0.000 0.993 26 L CB 0.702 42.633 42.059 -0.212 0.000 1.549 26 L HN 0.433 nan 8.230 nan 0.000 0.387 27 G N -0.951 107.879 108.800 0.050 0.000 3.257 27 G HA2 0.469 4.429 3.960 -0.000 0.000 0.205 27 G HA3 0.469 4.429 3.960 -0.000 0.000 0.205 27 G C -1.209 173.887 174.900 0.327 0.000 1.234 27 G CA -0.553 44.633 45.100 0.143 0.000 0.918 27 G HN 0.475 nan 8.290 nan 0.000 0.602 28 E N 0.924 121.259 120.200 0.224 0.000 2.029 28 E HA 0.312 4.662 4.350 -0.000 0.000 0.276 28 E C -1.152 175.619 176.600 0.285 0.000 1.163 28 E CA 0.109 56.629 56.400 0.200 0.000 0.909 28 E CB 0.142 29.896 29.700 0.089 0.000 1.046 28 E HN 0.354 nan 8.360 nan 0.000 0.406 29 F N -0.288 119.679 119.950 0.028 0.000 2.529 29 F HA 0.370 4.897 4.527 -0.000 0.000 0.320 29 F C -0.243 175.566 175.800 0.015 0.000 1.118 29 F CA -1.723 56.295 58.000 0.029 0.000 0.915 29 F CB 1.083 40.120 39.000 0.062 0.000 1.161 29 F HN 0.019 nan 8.300 nan 0.000 0.445 30 D N 4.288 124.709 120.400 0.035 0.000 2.348 30 D HA 0.113 4.753 4.640 -0.000 0.000 0.259 30 D C 0.891 177.160 176.300 -0.052 0.000 1.296 30 D CA 0.161 54.123 54.000 -0.064 0.000 0.931 30 D CB 0.771 41.551 40.800 -0.034 0.000 1.067 30 D HN 0.756 nan 8.370 nan 0.000 0.503 31 L N 3.119 124.236 121.223 -0.176 0.000 2.450 31 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 31 L C 2.167 179.007 176.870 -0.050 0.000 1.149 31 L CA 0.572 55.342 54.840 -0.117 0.000 0.816 31 L CB -0.135 41.792 42.059 -0.220 0.000 0.932 31 L HN 0.379 nan 8.230 nan 0.000 0.449 32 R N -0.153 120.312 120.500 -0.058 0.000 2.300 32 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 32 R C 0.362 176.616 176.300 -0.076 0.000 0.920 32 R CA -0.031 56.043 56.100 -0.044 0.000 1.046 32 R CB 0.174 30.441 30.300 -0.055 0.000 0.984 32 R HN 0.072 nan 8.270 nan 0.000 0.493 33 D N 0.640 120.994 120.400 -0.078 0.000 2.416 33 D HA -0.095 4.545 4.640 -0.000 0.000 0.240 33 D C 0.072 176.323 176.300 -0.080 0.000 1.250 33 D CA -0.385 53.520 54.000 -0.158 0.000 0.967 33 D CB 0.177 40.935 40.800 -0.071 0.000 1.059 33 D HN 0.271 nan 8.370 nan 0.000 0.512 34 Y N 1.811 122.127 120.300 0.027 0.000 2.506 34 Y HA 0.268 4.818 4.550 -0.000 0.000 0.335 34 Y C 0.763 176.679 175.900 0.026 0.000 1.218 34 Y CA -0.296 57.817 58.100 0.022 0.000 1.260 34 Y CB -0.289 38.177 38.460 0.010 0.000 1.085 34 Y HN 0.275 nan 8.280 nan 0.000 0.495 35 R N -0.095 120.483 120.500 0.131 0.000 2.555 35 R HA 0.072 4.412 4.340 -0.000 0.000 0.312 35 R C 0.081 176.427 176.300 0.076 0.000 0.938 35 R CA -0.052 56.134 56.100 0.143 0.000 1.112 35 R CB 0.138 30.507 30.300 0.115 0.000 1.535 35 R HN 0.354 nan 8.270 nan 0.000 0.525 36 N N 1.912 120.649 118.700 0.061 0.000 3.193 36 N HA -0.002 4.738 4.740 -0.000 0.000 0.312 36 N C 1.079 176.623 175.510 0.057 0.000 1.261 36 N CA -0.287 52.796 53.050 0.054 0.000 1.208 36 N CB 0.455 38.983 38.487 0.069 0.000 1.471 36 N HN -0.077 nan 8.380 nan 0.000 0.548 37 V N 0.906 120.851 119.914 0.052 0.000 2.370 37 V HA -0.327 3.793 4.120 -0.000 0.000 0.252 37 V C 2.171 178.275 176.094 0.017 0.000 1.068 37 V CA 1.619 63.943 62.300 0.041 0.000 1.061 37 V CB -0.579 31.265 31.823 0.035 0.000 0.656 37 V HN 0.619 nan 8.190 nan 0.000 0.455 38 E N 0.439 120.642 120.200 0.004 0.000 2.065 38 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 38 E C 2.315 178.880 176.600 -0.058 0.000 1.016 38 E CA 1.781 58.166 56.400 -0.025 0.000 0.818 38 E CB -1.019 28.666 29.700 -0.024 0.000 0.749 38 E HN 0.529 nan 8.360 nan 0.000 0.453 39 V N 1.274 121.157 119.914 -0.051 0.000 2.446 39 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 39 V C 2.396 178.464 176.094 -0.042 0.000 1.039 39 V CA 0.693 62.922 62.300 -0.119 0.000 1.045 39 V CB -0.281 31.460 31.823 -0.137 0.000 0.681 39 V HN 0.168 nan 8.190 nan 0.000 0.459 40 L N 0.322 121.606 121.223 0.101 0.000 2.042 40 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 40 L C 2.599 179.538 176.870 0.115 0.000 1.076 40 L CA 2.374 57.344 54.840 0.217 0.000 0.749 40 L CB -1.115 41.039 42.059 0.159 0.000 0.893 40 L HN 0.376 nan 8.230 nan 0.000 0.432 41 K N 0.584 120.997 120.400 0.021 0.000 2.293 41 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 41 K C 2.061 178.613 176.600 -0.081 0.000 1.045 41 K CA 1.214 57.490 56.287 -0.018 0.000 0.933 41 K CB 0.065 32.546 32.500 -0.032 0.000 0.736 41 K HN 0.292 nan 8.250 nan 0.000 0.463 42 R N -0.574 119.809 120.500 -0.195 0.000 2.193 42 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 42 R C 1.594 177.604 176.300 -0.483 0.000 1.055 42 R CA 0.863 56.719 56.100 -0.408 0.000 0.995 42 R CB -0.210 29.687 30.300 -0.672 0.000 0.893 42 R HN 0.272 nan 8.270 nan 0.000 0.459 43 F N 0.268 120.200 119.950 -0.031 0.000 2.727 43 F HA 0.248 4.775 4.527 0.000 0.000 0.302 43 F C 0.895 176.689 175.800 -0.009 0.000 1.097 43 F CA -0.236 57.758 58.000 -0.010 0.000 1.330 43 F CB 0.294 39.302 39.000 0.014 0.000 1.084 43 F HN -0.224 nan 8.300 nan 0.000 0.578 44 L N 0.166 121.452 121.223 0.105 0.000 2.357 44 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 44 L C 0.993 177.883 176.870 0.032 0.000 1.080 44 L CA -0.717 54.160 54.840 0.063 0.000 0.803 44 L CB 1.357 43.439 42.059 0.037 0.000 1.174 44 L HN 0.088 nan 8.230 nan 0.000 0.443 45 S N 0.983 116.702 115.700 0.031 0.000 2.549 45 S HA 0.088 4.558 4.470 -0.000 0.000 0.260 45 S C 0.562 175.169 174.600 0.011 0.000 1.217 45 S CA -0.466 57.746 58.200 0.020 0.000 1.001 45 S CB 0.290 63.505 63.200 0.023 0.000 1.059 45 S HN 0.581 nan 8.310 nan 0.000 0.537 46 E N 0.683 120.888 120.200 0.009 0.000 2.382 46 E HA 0.291 4.641 4.350 -0.000 0.000 0.190 46 E C -0.338 176.270 176.600 0.014 0.000 1.125 46 E CA 0.208 56.612 56.400 0.007 0.000 0.929 46 E CB -0.520 29.183 29.700 0.005 0.000 1.053 46 E HN 0.552 nan 8.360 nan 0.000 0.475 47 T N -2.044 112.522 114.554 0.019 0.000 2.792 47 T HA 0.442 4.792 4.350 -0.000 0.000 0.303 47 T C 0.686 175.405 174.700 0.031 0.000 1.310 47 T CA -0.609 61.508 62.100 0.028 0.000 1.007 47 T CB 1.604 70.490 68.868 0.029 0.000 1.335 47 T HN -0.003 nan 8.240 nan 0.000 0.504 48 G N 1.231 110.056 108.800 0.041 0.000 3.352 48 G HA2 0.183 4.143 3.960 -0.000 0.000 0.236 48 G HA3 0.183 4.143 3.960 -0.000 0.000 0.236 48 G C 0.049 174.959 174.900 0.017 0.000 1.324 48 G CA 0.169 45.289 45.100 0.032 0.000 1.404 48 G HN 0.400 nan 8.290 nan 0.000 0.542 49 K N 0.141 120.555 120.400 0.024 0.000 2.130 49 K HA 0.407 4.727 4.320 -0.000 0.000 0.268 49 K C 0.047 176.664 176.600 0.029 0.000 0.983 49 K CA -0.687 55.614 56.287 0.022 0.000 0.893 49 K CB 2.120 34.637 32.500 0.027 0.000 1.066 49 K HN 0.064 nan 8.250 nan 0.000 0.450 50 I N 4.531 125.114 120.570 0.023 0.000 2.505 50 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 50 I C 0.265 176.413 176.117 0.052 0.000 1.104 50 I CA -0.238 61.085 61.300 0.038 0.000 1.387 50 I CB 0.051 38.057 38.000 0.011 0.000 1.404 50 I HN 0.361 nan 8.210 nan 0.000 0.528 51 L N 8.733 130.010 121.223 0.089 0.000 2.506 51 L HA 0.080 4.420 4.340 -0.000 0.000 0.281 51 L C -2.030 174.882 176.870 0.069 0.000 1.228 51 L CA -1.191 53.701 54.840 0.087 0.000 0.850 51 L CB -0.188 41.950 42.059 0.131 0.000 1.110 51 L HN 0.337 nan 8.230 nan 0.000 0.496 52 P HA 0.139 nan 4.420 nan 0.000 0.274 52 P C 0.091 177.418 177.300 0.046 0.000 1.231 52 P CA -0.440 62.682 63.100 0.037 0.000 0.790 52 P CB 0.604 32.322 31.700 0.030 0.000 0.951 53 R N 2.074 122.593 120.500 0.031 0.000 2.133 53 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 53 R C 1.666 177.992 176.300 0.045 0.000 1.151 53 R CA 1.650 57.770 56.100 0.033 0.000 0.971 53 R CB -0.511 29.798 30.300 0.015 0.000 0.866 53 R HN 0.555 nan 8.270 nan 0.000 0.447 54 R N 0.194 120.716 120.500 0.036 0.000 2.377 54 R HA -0.003 4.337 4.340 -0.000 0.000 0.207 54 R C 1.507 177.833 176.300 0.043 0.000 1.075 54 R CA 0.877 56.998 56.100 0.034 0.000 1.035 54 R CB -0.050 30.265 30.300 0.025 0.000 0.857 54 R HN 0.060 nan 8.270 nan 0.000 0.475 55 R N -0.894 119.642 120.500 0.060 0.000 2.716 55 R HA 0.056 4.396 4.340 -0.000 0.000 0.186 55 R C 1.871 178.238 176.300 0.112 0.000 0.830 55 R CA 1.327 57.468 56.100 0.068 0.000 1.059 55 R CB -0.272 30.064 30.300 0.060 0.000 1.531 55 R HN 0.390 nan 8.270 nan 0.000 0.633 56 T N -1.535 113.114 114.554 0.159 0.000 2.951 56 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 56 T C 1.496 176.343 174.700 0.245 0.000 1.073 56 T CA 1.508 63.785 62.100 0.295 0.000 1.134 56 T CB -0.094 68.914 68.868 0.233 0.000 0.884 56 T HN 0.435 nan 8.240 nan 0.000 0.479 57 G N 1.202 110.083 108.800 0.136 0.000 2.166 57 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 57 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 57 G C 0.115 175.070 174.900 0.091 0.000 0.986 57 G CA 0.640 45.803 45.100 0.105 0.000 0.683 57 G HN 0.649 nan 8.290 nan 0.000 0.527 58 L N 0.196 121.462 121.223 0.071 0.000 2.505 58 L HA 0.605 4.945 4.340 -0.000 0.000 0.226 58 L C 1.385 178.254 176.870 -0.002 0.000 1.211 58 L CA 0.100 54.951 54.840 0.019 0.000 0.828 58 L CB 0.785 42.812 42.059 -0.054 0.000 1.331 58 L HN 0.438 nan 8.230 nan 0.000 0.513 59 S N -1.489 114.195 115.700 -0.026 0.000 2.578 59 S HA 0.376 4.846 4.470 -0.000 0.000 0.301 59 S C 0.873 175.453 174.600 -0.034 0.000 1.091 59 S CA -0.258 57.927 58.200 -0.024 0.000 1.032 59 S CB 1.513 64.697 63.200 -0.027 0.000 1.064 59 S HN 0.779 nan 8.310 nan 0.000 0.508 60 G N 1.849 110.634 108.800 -0.025 0.000 2.606 60 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.221 60 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.221 60 G C 1.218 176.097 174.900 -0.035 0.000 1.152 60 G CA 1.477 46.561 45.100 -0.026 0.000 0.765 60 G HN 0.806 nan 8.290 nan 0.000 0.595 61 K N 0.313 120.690 120.400 -0.039 0.000 2.076 61 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 61 K C 2.515 179.078 176.600 -0.063 0.000 1.051 61 K CA 1.217 57.477 56.287 -0.045 0.000 0.949 61 K CB -0.093 32.381 32.500 -0.043 0.000 0.726 61 K HN 0.496 nan 8.250 nan 0.000 0.443 62 E N 0.476 120.630 120.200 -0.076 0.000 2.007 62 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 62 E C 2.083 178.611 176.600 -0.121 0.000 0.999 62 E CA 1.344 57.678 56.400 -0.111 0.000 0.811 62 E CB -0.182 29.444 29.700 -0.122 0.000 0.762 62 E HN 0.236 nan 8.360 nan 0.000 0.450 63 Q N 1.456 121.191 119.800 -0.109 0.000 2.268 63 Q HA -0.227 4.113 4.340 -0.000 0.000 0.210 63 Q C 1.960 177.907 176.000 -0.089 0.000 0.988 63 Q CA 1.633 57.368 55.803 -0.114 0.000 0.883 63 Q CB -0.119 28.576 28.738 -0.072 0.000 0.911 63 Q HN 0.114 nan 8.270 nan 0.000 0.430 64 R N -0.290 120.168 120.500 -0.070 0.000 2.090 64 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 64 R C 1.988 178.256 176.300 -0.054 0.000 1.110 64 R CA 1.517 57.585 56.100 -0.052 0.000 0.973 64 R CB -0.167 30.108 30.300 -0.042 0.000 0.869 64 R HN 0.521 nan 8.270 nan 0.000 0.440 65 I N -0.157 120.373 120.570 -0.067 0.000 2.400 65 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 65 I C 2.314 178.393 176.117 -0.064 0.000 1.109 65 I CA 0.305 61.570 61.300 -0.058 0.000 1.425 65 I CB -0.629 37.332 38.000 -0.065 0.000 1.094 65 I HN 0.110 nan 8.210 nan 0.000 0.425 66 L N 2.280 123.439 121.223 -0.105 0.000 1.991 66 L HA -0.296 4.044 4.340 -0.000 0.000 0.221 66 L C 2.750 179.574 176.870 -0.077 0.000 1.079 66 L CA 2.436 57.199 54.840 -0.127 0.000 0.778 66 L CB -0.852 41.055 42.059 -0.253 0.000 0.893 66 L HN 0.304 nan 8.230 nan 0.000 0.437 67 A N -0.614 122.160 122.820 -0.076 0.000 1.883 67 A HA -0.395 3.925 4.320 -0.000 0.000 0.222 67 A C 2.373 179.934 177.584 -0.039 0.000 1.339 67 A CA 2.872 54.878 52.037 -0.052 0.000 0.692 67 A CB -1.012 17.962 19.000 -0.043 0.000 0.845 67 A HN 0.584 nan 8.150 nan 0.000 0.467 68 K N -1.762 118.621 120.400 -0.028 0.000 2.001 68 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 68 K C 2.248 178.849 176.600 0.001 0.000 1.050 68 K CA 2.032 58.310 56.287 -0.014 0.000 0.934 68 K CB -0.739 31.759 32.500 -0.004 0.000 0.718 68 K HN 0.580 nan 8.250 nan 0.000 0.443 69 T N 1.870 116.438 114.554 0.023 0.000 2.685 69 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 69 T C 1.884 176.619 174.700 0.059 0.000 1.034 69 T CA 1.519 63.663 62.100 0.074 0.000 1.149 69 T CB -0.229 68.679 68.868 0.067 0.000 0.860 69 T HN 0.191 nan 8.240 nan 0.000 0.449 70 I N 0.380 120.958 120.570 0.012 0.000 2.252 70 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 70 I C 2.475 178.547 176.117 -0.075 0.000 1.102 70 I CA 1.305 62.598 61.300 -0.011 0.000 1.385 70 I CB -0.320 37.666 38.000 -0.023 0.000 1.064 70 I HN 0.209 nan 8.210 nan 0.000 0.414 71 K N 0.590 120.938 120.400 -0.088 0.000 2.147 71 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 71 K C 2.251 178.785 176.600 -0.110 0.000 1.049 71 K CA 1.101 57.305 56.287 -0.138 0.000 0.936 71 K CB -0.116 32.330 32.500 -0.089 0.000 0.722 71 K HN 0.280 nan 8.250 nan 0.000 0.446 72 R N 0.429 120.890 120.500 -0.065 0.000 2.075 72 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 72 R C 2.433 178.682 176.300 -0.086 0.000 1.126 72 R CA 1.194 57.235 56.100 -0.098 0.000 0.963 72 R CB -0.359 29.863 30.300 -0.130 0.000 0.858 72 R HN 0.170 nan 8.270 nan 0.000 0.435 73 A N 1.462 124.267 122.820 -0.025 0.000 1.892 73 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 73 A C 2.091 179.662 177.584 -0.023 0.000 1.188 73 A CA 1.522 53.564 52.037 0.008 0.000 0.631 73 A CB -0.462 18.560 19.000 0.037 0.000 0.822 73 A HN 0.240 nan 8.150 nan 0.000 0.447 74 R N -0.532 119.899 120.500 -0.114 0.000 2.103 74 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 74 R C 2.128 178.491 176.300 0.105 0.000 1.132 74 R CA 1.823 57.821 56.100 -0.170 0.000 0.925 74 R CB -0.675 29.121 30.300 -0.839 0.000 0.842 74 R HN 0.562 nan 8.270 nan 0.000 0.430 75 I N 1.158 121.778 120.570 0.084 0.000 2.068 75 I HA -0.371 3.799 4.170 -0.000 0.000 0.238 75 I C 2.477 178.640 176.117 0.076 0.000 1.046 75 I CA 1.635 63.021 61.300 0.142 0.000 1.306 75 I CB -0.503 37.531 38.000 0.057 0.000 1.023 75 I HN 0.240 nan 8.210 nan 0.000 0.399 76 L N 0.152 121.379 121.223 0.006 0.000 2.137 76 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 76 L C 1.742 178.635 176.870 0.039 0.000 1.085 76 L CA 1.548 56.387 54.840 -0.002 0.000 0.760 76 L CB -0.762 41.281 42.059 -0.028 0.000 0.893 76 L HN 0.715 nan 8.230 nan 0.000 0.434 77 G N -1.973 106.868 108.800 0.070 0.000 2.192 77 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.193 77 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.193 77 G C 0.742 175.686 174.900 0.073 0.000 0.999 77 G CA 0.218 45.369 45.100 0.085 0.000 0.659 77 G HN 0.251 nan 8.290 nan 0.000 0.503 78 L N -0.398 120.861 121.223 0.060 0.000 2.068 78 L HA 0.390 4.730 4.340 -0.000 0.000 0.204 78 L C 1.576 178.475 176.870 0.048 0.000 1.076 78 L CA 0.772 55.645 54.840 0.055 0.000 0.753 78 L CB -0.272 41.824 42.059 0.062 0.000 0.910 78 L HN 0.155 nan 8.230 nan 0.000 0.439 79 L N 0.772 122.015 121.223 0.034 0.000 2.334 79 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 79 L C -2.139 174.742 176.870 0.018 0.000 1.036 79 L CA -1.974 52.874 54.840 0.013 0.000 0.807 79 L CB 1.747 43.795 42.059 -0.019 0.000 1.231 79 L HN -0.169 nan 8.230 nan 0.000 0.438 80 P HA 0.101 nan 4.420 nan 0.000 0.276 80 P C -0.157 177.182 177.300 0.066 0.000 1.252 80 P CA -0.151 63.012 63.100 0.106 0.000 0.802 80 P CB 0.905 32.654 31.700 0.082 0.000 1.035 81 F N -0.808 119.151 119.950 0.015 0.000 2.656 81 F HA 0.209 4.736 4.527 -0.000 0.000 0.291 81 F C 1.348 177.157 175.800 0.014 0.000 1.122 81 F CA 0.823 58.831 58.000 0.014 0.000 1.427 81 F CB 0.459 39.465 39.000 0.009 0.000 1.125 81 F HN 0.299 nan 8.300 nan 0.000 0.583 82 T N -0.012 114.659 114.554 0.194 0.000 3.343 82 T HA 0.184 4.534 4.350 -0.000 0.000 0.383 82 T C -1.529 173.218 174.700 0.078 0.000 1.615 82 T CA -0.844 61.323 62.100 0.111 0.000 1.153 82 T CB 0.798 69.731 68.868 0.108 0.000 1.434 82 T HN -0.119 nan 8.240 nan 0.000 0.476 83 E N 2.773 123.005 120.200 0.053 0.000 2.227 83 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 83 E C -0.283 176.335 176.600 0.030 0.000 0.990 83 E CA -0.918 55.505 56.400 0.039 0.000 0.856 83 E CB 1.509 31.227 29.700 0.029 0.000 1.159 83 E HN 0.537 nan 8.360 nan 0.000 0.401 84 K N 0.725 121.139 120.400 0.023 0.000 2.154 84 K HA 0.262 4.582 4.320 -0.000 0.000 0.264 84 K C -0.189 176.420 176.600 0.015 0.000 1.008 84 K CA -0.767 55.530 56.287 0.018 0.000 0.937 84 K CB 0.655 33.163 32.500 0.014 0.000 1.002 84 K HN 0.138 nan 8.250 nan 0.000 0.469 85 L N 2.920 124.151 121.223 0.013 0.000 2.292 85 L HA 0.239 4.579 4.340 -0.000 0.000 0.284 85 L C -0.934 175.940 176.870 0.008 0.000 1.065 85 L CA -0.327 54.519 54.840 0.010 0.000 0.806 85 L CB 1.434 43.499 42.059 0.010 0.000 1.175 85 L HN 0.277 nan 8.230 nan 0.000 0.431 86 V N 6.944 126.862 119.914 0.006 0.000 2.539 86 V HA 0.738 4.858 4.120 -0.000 0.000 0.292 86 V C 0.505 176.601 176.094 0.003 0.000 1.045 86 V CA -0.515 61.787 62.300 0.004 0.000 0.945 86 V CB 1.229 33.054 31.823 0.003 0.000 0.993 86 V HN 0.945 nan 8.190 nan 0.000 0.464 87 R N 1.694 122.196 120.500 0.003 0.000 4.064 87 R HA -0.119 4.221 4.340 -0.000 0.000 0.108 87 R C 0.356 176.657 176.300 0.003 0.000 0.332 87 R CA 0.505 56.606 56.100 0.002 0.000 0.649 87 R CB -1.254 29.047 30.300 0.002 0.000 0.963 87 R HN 0.863 nan 8.270 nan 0.000 0.572 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