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 3bp3_1_B DATA FIRST_RESID 8 DATA SEQUENCE TGTSEXAPAL VAAFGGKENI TNLDACITRL RVSVADVSKV DQAGLKKLGA DATA SEQUENCE AGVVVAGSGV QAIFGTKSDN LKTEXDEYIR N 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.696 174.700 -0.007 0.000 1.109 8 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 8 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 9 G N -0.369 108.427 108.800 -0.007 0.000 2.418 9 G HA2 0.335 4.295 3.960 -0.000 0.000 0.206 9 G HA3 0.335 4.295 3.960 -0.000 0.000 0.206 9 G C -0.398 174.496 174.900 -0.010 0.000 1.202 9 G CA 0.443 45.538 45.100 -0.008 0.000 1.061 9 G HN 1.321 nan 8.290 nan 0.000 0.563 10 T N 0.956 115.502 114.554 -0.013 0.000 2.791 10 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 10 T C 0.320 175.005 174.700 -0.026 0.000 0.999 10 T CA 0.608 62.698 62.100 -0.017 0.000 0.952 10 T CB 1.392 70.251 68.868 -0.015 0.000 0.938 10 T HN 1.114 nan 8.240 nan 0.000 0.444 11 S N 3.367 119.049 115.700 -0.029 0.000 2.564 11 S HA 0.273 4.743 4.470 -0.000 0.000 0.278 11 S C -0.069 174.493 174.600 -0.063 0.000 1.333 11 S CA -0.266 57.910 58.200 -0.041 0.000 1.048 11 S CB 0.275 63.452 63.200 -0.039 0.000 0.900 11 S HN 0.558 nan 8.310 nan 0.000 0.505 15 P HA -0.044 nan 4.420 nan 0.000 0.218 15 P C 1.579 178.752 177.300 -0.212 0.000 1.149 15 P CA 2.173 64.845 63.100 -0.713 0.000 0.817 15 P CB -0.158 31.055 31.700 -0.812 0.000 0.785 16 A N 0.268 122.996 122.820 -0.153 0.000 1.877 16 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 16 A C 2.432 180.006 177.584 -0.016 0.000 1.186 16 A CA 1.370 53.367 52.037 -0.066 0.000 0.620 16 A CB -1.592 17.372 19.000 -0.060 0.000 0.822 16 A HN 0.113 nan 8.150 nan 0.000 0.443 17 L N -0.608 120.617 121.223 0.003 0.000 2.046 17 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 17 L C 2.544 179.560 176.870 0.243 0.000 1.077 17 L CA 1.064 55.964 54.840 0.100 0.000 0.747 17 L CB -0.527 41.602 42.059 0.116 0.000 0.896 17 L HN 0.245 nan 8.230 nan 0.000 0.432 18 V N 0.066 120.110 119.914 0.217 0.000 2.332 18 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 18 V C 2.726 178.954 176.094 0.222 0.000 1.055 18 V CA 1.837 64.306 62.300 0.282 0.000 1.038 18 V CB -0.860 31.176 31.823 0.356 0.000 0.651 18 V HN 0.496 nan 8.190 nan 0.000 0.450 19 A N -0.054 122.846 122.820 0.134 0.000 1.902 19 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 19 A C 2.425 180.040 177.584 0.053 0.000 1.181 19 A CA 1.972 54.061 52.037 0.086 0.000 0.623 19 A CB -0.768 18.257 19.000 0.042 0.000 0.818 19 A HN 0.574 nan 8.150 nan 0.000 0.443 20 A N -1.431 121.391 122.820 0.004 0.000 1.972 20 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 20 A C 1.632 179.124 177.584 -0.154 0.000 1.169 20 A CA 1.267 53.238 52.037 -0.111 0.000 0.635 20 A CB -0.662 18.210 19.000 -0.213 0.000 0.810 20 A HN 0.454 nan 8.150 nan 0.000 0.446 21 F N -0.579 119.403 119.950 0.054 0.000 2.804 21 F HA 0.333 4.860 4.527 -0.000 0.000 0.303 21 F C 1.812 177.638 175.800 0.042 0.000 1.154 21 F CA 0.639 58.670 58.000 0.051 0.000 1.401 21 F CB 0.040 39.074 39.000 0.056 0.000 1.106 21 F HN 0.374 nan 8.300 nan 0.000 0.568 22 G N -0.575 108.323 108.800 0.164 0.000 2.179 22 G HA2 0.126 4.086 3.960 -0.000 0.000 0.220 22 G HA3 0.126 4.086 3.960 -0.000 0.000 0.220 22 G C 0.571 175.533 174.900 0.103 0.000 0.990 22 G CA -0.179 44.989 45.100 0.114 0.000 0.646 22 G HN 1.091 nan 8.290 nan 0.000 0.517 23 G N -0.812 108.064 108.800 0.127 0.000 2.662 23 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 23 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 23 G C 0.558 175.513 174.900 0.091 0.000 1.271 23 G CA 0.452 45.617 45.100 0.108 0.000 0.816 23 G HN 0.748 nan 8.290 nan 0.000 0.608 24 K N 0.340 120.780 120.400 0.067 0.000 2.103 24 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 24 K C 2.367 178.974 176.600 0.011 0.000 1.048 24 K CA 2.025 58.324 56.287 0.020 0.000 0.930 24 K CB -0.061 32.419 32.500 -0.033 0.000 0.716 24 K HN 0.800 nan 8.250 nan 0.000 0.444 25 E N 0.731 120.942 120.200 0.018 0.000 2.418 25 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 25 E C 1.477 178.089 176.600 0.020 0.000 1.026 25 E CA 0.843 57.250 56.400 0.013 0.000 0.862 25 E CB -0.096 29.612 29.700 0.013 0.000 0.799 25 E HN 0.277 nan 8.360 nan 0.000 0.518 26 N N 0.194 118.915 118.700 0.036 0.000 2.325 26 N HA 0.093 4.833 4.740 -0.000 0.000 0.182 26 N C -0.118 175.413 175.510 0.034 0.000 1.088 26 N CA -0.150 52.926 53.050 0.044 0.000 0.879 26 N CB 0.413 38.944 38.487 0.073 0.000 0.983 26 N HN 0.136 nan 8.380 nan 0.000 0.471 27 I N 1.250 121.831 120.570 0.019 0.000 2.315 27 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 27 I C 1.263 177.363 176.117 -0.028 0.000 1.006 27 I CA -0.178 61.112 61.300 -0.017 0.000 1.265 27 I CB 1.812 39.795 38.000 -0.028 0.000 1.387 27 I HN 0.024 nan 8.210 nan 0.000 0.475 28 T N 1.139 115.672 114.554 -0.035 0.000 2.990 28 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 28 T C 0.550 175.226 174.700 -0.040 0.000 1.041 28 T CA -0.133 61.948 62.100 -0.031 0.000 1.010 28 T CB 0.228 69.084 68.868 -0.020 0.000 1.003 28 T HN 0.551 nan 8.240 nan 0.000 0.499 29 N N 0.117 118.783 118.700 -0.057 0.000 2.555 29 N HA 0.364 5.104 4.740 -0.000 0.000 0.265 29 N C -2.177 173.280 175.510 -0.088 0.000 1.135 29 N CA -0.457 52.558 53.050 -0.059 0.000 0.925 29 N CB 2.133 40.593 38.487 -0.044 0.000 1.662 29 N HN 0.185 nan 8.380 nan 0.000 0.489 30 L N 2.008 123.183 121.223 -0.079 0.000 2.381 30 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 30 L C -1.092 175.740 176.870 -0.062 0.000 0.988 30 L CA -0.697 54.087 54.840 -0.094 0.000 0.824 30 L CB 1.968 43.973 42.059 -0.089 0.000 1.263 30 L HN 0.517 nan 8.230 nan 0.000 0.410 31 D N 2.213 122.577 120.400 -0.059 0.000 2.859 31 D HA 0.773 5.413 4.640 -0.000 0.000 0.223 31 D C -1.518 174.771 176.300 -0.018 0.000 1.218 31 D CA -0.153 53.828 54.000 -0.032 0.000 0.850 31 D CB 2.653 43.439 40.800 -0.024 0.000 1.656 31 D HN 0.603 nan 8.370 nan 0.000 0.484 32 A N 1.499 124.317 122.820 -0.004 0.000 2.449 32 A HA 0.675 4.995 4.320 -0.000 0.000 0.302 32 A C -0.227 177.368 177.584 0.017 0.000 1.048 32 A CA -0.588 51.457 52.037 0.014 0.000 0.708 32 A CB 0.788 19.797 19.000 0.014 0.000 1.274 32 A HN 0.699 nan 8.150 nan 0.000 0.410 33 C N 0.194 119.511 119.300 0.029 0.000 2.451 33 C HA 0.506 4.966 4.460 -0.000 0.000 0.102 33 C C 1.982 176.990 174.990 0.030 0.000 2.708 33 C CA 0.141 59.174 59.018 0.025 0.000 1.944 33 C CB -0.244 27.511 27.740 0.025 0.000 2.859 33 C HN 0.903 nan 8.230 nan 0.000 0.331 34 I N 0.584 121.173 120.570 0.030 0.000 3.081 34 I HA -0.028 4.142 4.170 -0.000 0.000 0.274 34 I C 2.008 178.151 176.117 0.043 0.000 1.178 34 I CA 1.618 62.937 61.300 0.032 0.000 1.460 34 I CB 0.098 38.113 38.000 0.024 0.000 1.137 34 I HN 0.867 nan 8.210 nan 0.000 0.443 35 T N -2.658 111.924 114.554 0.047 0.000 2.975 35 T HA 0.346 4.696 4.350 -0.000 0.000 0.261 35 T C 0.757 175.503 174.700 0.077 0.000 0.984 35 T CA -0.458 61.676 62.100 0.056 0.000 0.911 35 T CB 0.167 69.056 68.868 0.036 0.000 1.127 35 T HN 0.079 nan 8.240 nan 0.000 0.514 36 R N 0.384 120.930 120.500 0.076 0.000 2.778 36 R HA 0.734 5.074 4.340 -0.000 0.000 0.277 36 R C -1.803 174.568 176.300 0.118 0.000 0.977 36 R CA -1.026 55.132 56.100 0.097 0.000 0.950 36 R CB 1.907 32.246 30.300 0.065 0.000 1.165 36 R HN 0.123 nan 8.270 nan 0.000 0.474 37 L N 1.625 122.953 121.223 0.175 0.000 2.298 37 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 37 L C -0.512 176.420 176.870 0.102 0.000 1.013 37 L CA -0.152 54.781 54.840 0.155 0.000 0.824 37 L CB 1.305 43.538 42.059 0.291 0.000 1.221 37 L HN 0.768 nan 8.230 nan 0.000 0.418 38 R N 4.441 124.953 120.500 0.019 0.000 2.310 38 R HA 0.789 5.129 4.340 -0.000 0.000 0.324 38 R C -1.483 174.754 176.300 -0.105 0.000 0.955 38 R CA -0.377 55.715 56.100 -0.013 0.000 0.830 38 R CB 1.005 31.304 30.300 -0.003 0.000 1.154 38 R HN 0.512 nan 8.270 nan 0.000 0.458 39 V N 2.302 122.113 119.914 -0.172 0.000 2.378 39 V HA 0.423 4.543 4.120 -0.000 0.000 0.288 39 V C 0.095 176.098 176.094 -0.150 0.000 1.016 39 V CA -0.973 61.145 62.300 -0.304 0.000 0.840 39 V CB 1.855 33.165 31.823 -0.854 0.000 0.994 39 V HN 0.921 nan 8.190 nan 0.000 0.431 40 S N 4.070 119.707 115.700 -0.105 0.000 2.523 40 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 40 S C -0.043 174.533 174.600 -0.040 0.000 1.281 40 S CA -0.505 57.666 58.200 -0.048 0.000 1.050 40 S CB 1.396 64.574 63.200 -0.037 0.000 0.937 40 S HN 0.840 nan 8.310 nan 0.000 0.492 41 V N 0.088 120.001 119.914 -0.001 0.000 3.001 41 V HA 0.894 5.014 4.120 -0.000 0.000 0.314 41 V C 0.642 176.750 176.094 0.023 0.000 1.099 41 V CA -0.785 61.528 62.300 0.021 0.000 0.989 41 V CB 1.251 33.116 31.823 0.070 0.000 1.040 41 V HN 0.782 nan 8.190 nan 0.000 0.434 42 A N 0.958 123.793 122.820 0.025 0.000 2.016 42 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 42 A C 0.810 178.410 177.584 0.026 0.000 1.162 42 A CA 1.567 53.616 52.037 0.020 0.000 0.662 42 A CB -0.343 18.667 19.000 0.017 0.000 0.812 42 A HN 1.004 nan 8.150 nan 0.000 0.450 43 D N -1.149 119.273 120.400 0.037 0.000 2.479 43 D HA 0.337 4.977 4.640 -0.000 0.000 0.246 43 D C 0.575 176.906 176.300 0.051 0.000 1.336 43 D CA -0.341 53.682 54.000 0.038 0.000 0.967 43 D CB 1.602 42.422 40.800 0.033 0.000 1.275 43 D HN -0.141 nan 8.370 nan 0.000 0.577 44 V N 2.868 122.811 119.914 0.048 0.000 2.594 44 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 44 V C 2.393 178.516 176.094 0.048 0.000 1.069 44 V CA 2.195 64.530 62.300 0.058 0.000 1.082 44 V CB -0.490 31.362 31.823 0.048 0.000 0.680 44 V HN 0.706 nan 8.190 nan 0.000 0.469 45 S N -0.294 115.427 115.700 0.035 0.000 2.500 45 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 45 S C 1.715 176.331 174.600 0.027 0.000 0.989 45 S CA 1.044 59.259 58.200 0.026 0.000 0.951 45 S CB -0.374 62.838 63.200 0.020 0.000 0.759 45 S HN 0.657 nan 8.310 nan 0.000 0.523 46 K N 0.693 121.116 120.400 0.039 0.000 2.426 46 K HA 0.232 4.552 4.320 -0.000 0.000 0.193 46 K C -0.312 176.314 176.600 0.043 0.000 1.028 46 K CA 0.012 56.324 56.287 0.040 0.000 1.047 46 K CB 0.355 32.885 32.500 0.050 0.000 0.821 46 K HN 0.266 nan 8.250 nan 0.000 0.513 47 V N 2.548 122.491 119.914 0.048 0.000 2.488 47 V HA 0.007 4.127 4.120 -0.000 0.000 0.277 47 V C 0.002 176.080 176.094 -0.027 0.000 1.046 47 V CA -0.501 61.816 62.300 0.028 0.000 0.986 47 V CB 1.136 33.006 31.823 0.078 0.000 0.989 47 V HN 0.090 nan 8.190 nan 0.000 0.475 48 D N 4.015 124.369 120.400 -0.076 0.000 2.468 48 D HA 0.183 4.823 4.640 -0.000 0.000 0.218 48 D C 1.137 177.369 176.300 -0.112 0.000 1.155 48 D CA 0.017 53.972 54.000 -0.076 0.000 0.924 48 D CB 1.049 41.808 40.800 -0.068 0.000 1.029 48 D HN 0.595 nan 8.370 nan 0.000 0.515 49 Q N 1.892 121.642 119.800 -0.083 0.000 2.096 49 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 49 Q C 1.853 177.801 176.000 -0.087 0.000 0.982 49 Q CA 1.643 57.393 55.803 -0.088 0.000 0.850 49 Q CB 0.066 28.773 28.738 -0.051 0.000 0.901 49 Q HN 0.572 nan 8.270 nan 0.000 0.422 50 A N 0.911 123.692 122.820 -0.065 0.000 1.933 50 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 50 A C 2.296 179.844 177.584 -0.061 0.000 1.175 50 A CA 1.547 53.550 52.037 -0.056 0.000 0.628 50 A CB -1.083 17.893 19.000 -0.040 0.000 0.814 50 A HN 0.481 nan 8.150 nan 0.000 0.444 51 G N -0.177 108.583 108.800 -0.067 0.000 2.422 51 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 51 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 51 G C 1.536 176.396 174.900 -0.066 0.000 1.146 51 G CA 1.010 46.072 45.100 -0.062 0.000 0.769 51 G HN 0.436 nan 8.290 nan 0.000 0.547 52 L N -0.172 120.984 121.223 -0.111 0.000 2.093 52 L HA -0.039 4.300 4.340 -0.000 0.000 0.208 52 L C 2.953 179.777 176.870 -0.076 0.000 1.085 52 L CA 1.235 56.021 54.840 -0.089 0.000 0.755 52 L CB -0.261 41.678 42.059 -0.200 0.000 0.904 52 L HN 0.173 nan 8.230 nan 0.000 0.435 53 K N -0.209 120.124 120.400 -0.111 0.000 2.057 53 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 53 K C 2.119 178.683 176.600 -0.060 0.000 1.049 53 K CA 0.927 57.142 56.287 -0.119 0.000 0.931 53 K CB -0.027 32.415 32.500 -0.097 0.000 0.714 53 K HN 0.101 nan 8.250 nan 0.000 0.440 54 K N 0.944 121.324 120.400 -0.033 0.000 2.147 54 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 54 K C 1.899 178.514 176.600 0.025 0.000 1.049 54 K CA 1.057 57.338 56.287 -0.009 0.000 0.936 54 K CB -0.162 32.330 32.500 -0.013 0.000 0.722 54 K HN 0.219 nan 8.250 nan 0.000 0.446 55 L N -0.513 120.746 121.223 0.061 0.000 2.552 55 L HA 0.009 4.349 4.340 -0.000 0.000 0.227 55 L C 1.262 178.293 176.870 0.270 0.000 1.146 55 L CA 0.643 55.569 54.840 0.143 0.000 0.858 55 L CB -0.014 42.151 42.059 0.176 0.000 0.969 55 L HN 0.422 nan 8.230 nan 0.000 0.451 56 G N -1.001 107.901 108.800 0.169 0.000 2.260 56 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.179 56 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.179 56 G C 0.342 175.136 174.900 -0.177 0.000 1.002 56 G CA -0.244 44.950 45.100 0.156 0.000 0.677 56 G HN 0.345 nan 8.290 nan 0.000 0.486 57 A N 0.715 123.160 122.820 -0.626 0.000 2.488 57 A HA 0.740 5.060 4.320 -0.000 0.000 0.249 57 A C 1.649 178.982 177.584 -0.418 0.000 1.083 57 A CA 1.212 52.646 52.037 -1.006 0.000 0.768 57 A CB 0.698 19.128 19.000 -0.949 0.000 1.017 57 A HN 1.681 nan 8.150 nan 0.000 0.496 58 A N 2.519 125.146 122.820 -0.320 0.000 2.066 58 A HA 0.456 4.776 4.320 -0.000 0.000 0.218 58 A C 1.189 178.689 177.584 -0.141 0.000 1.157 58 A CA 1.435 53.373 52.037 -0.164 0.000 0.670 58 A CB -0.279 18.657 19.000 -0.107 0.000 0.804 58 A HN 2.083 nan 8.150 nan 0.000 0.453 59 G N -2.596 106.101 108.800 -0.173 0.000 2.579 59 G HA2 0.486 4.446 3.960 -0.000 0.000 0.292 59 G HA3 0.486 4.446 3.960 -0.000 0.000 0.292 59 G C -1.784 173.045 174.900 -0.119 0.000 1.484 59 G CA -0.181 44.848 45.100 -0.118 0.000 0.813 59 G HN 0.457 nan 8.290 nan 0.000 0.515 60 V N 0.230 120.098 119.914 -0.076 0.000 2.577 60 V HA 0.694 4.814 4.120 -0.000 0.000 0.303 60 V C -0.491 175.598 176.094 -0.008 0.000 1.042 60 V CA -0.723 61.554 62.300 -0.040 0.000 0.872 60 V CB 1.705 33.498 31.823 -0.051 0.000 0.998 60 V HN 0.727 nan 8.190 nan 0.000 0.423 61 V N 4.955 124.880 119.914 0.019 0.000 2.531 61 V HA 0.464 4.583 4.120 -0.000 0.000 0.301 61 V C -0.241 175.878 176.094 0.041 0.000 1.034 61 V CA -0.746 61.567 62.300 0.022 0.000 0.865 61 V CB 2.205 34.037 31.823 0.016 0.000 0.995 61 V HN 0.602 nan 8.190 nan 0.000 0.424 62 V N 4.010 123.945 119.914 0.035 0.000 2.432 62 V HA 0.714 4.834 4.120 -0.000 0.000 0.271 62 V C 0.500 176.613 176.094 0.032 0.000 1.046 62 V CA -0.009 62.316 62.300 0.042 0.000 0.945 62 V CB 1.285 33.129 31.823 0.036 0.000 0.992 62 V HN 1.025 nan 8.190 nan 0.000 0.471 63 A N 4.500 127.341 122.820 0.034 0.000 2.522 63 A HA 0.795 5.115 4.320 -0.000 0.000 0.285 63 A C 0.478 178.075 177.584 0.022 0.000 1.198 63 A CA 0.182 52.233 52.037 0.024 0.000 0.742 63 A CB 0.667 19.680 19.000 0.022 0.000 1.176 63 A HN 1.809 nan 8.150 nan 0.000 0.444 64 G N 1.693 110.505 108.800 0.019 0.000 2.552 64 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.265 64 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.265 64 G C 0.961 175.873 174.900 0.020 0.000 1.234 64 G CA 0.671 45.781 45.100 0.016 0.000 0.944 64 G HN 2.136 nan 8.290 nan 0.000 0.568 65 S N 0.503 116.212 115.700 0.016 0.000 2.859 65 S HA 0.543 5.013 4.470 -0.000 0.000 0.245 65 S C 0.811 175.423 174.600 0.020 0.000 1.008 65 S CA 0.888 59.099 58.200 0.019 0.000 1.089 65 S CB -0.137 63.070 63.200 0.012 0.000 0.798 65 S HN 2.082 nan 8.310 nan 0.000 0.477 66 G N -0.135 108.681 108.800 0.026 0.000 2.605 66 G HA2 0.633 4.593 3.960 -0.000 0.000 0.296 66 G HA3 0.633 4.593 3.960 -0.000 0.000 0.296 66 G C -1.639 173.296 174.900 0.059 0.000 1.304 66 G CA -0.782 44.336 45.100 0.029 0.000 0.941 66 G HN 0.316 nan 8.290 nan 0.000 0.475 67 V N 0.554 120.518 119.914 0.085 0.000 2.577 67 V HA 0.432 4.552 4.120 -0.000 0.000 0.303 67 V C -0.531 175.658 176.094 0.159 0.000 1.042 67 V CA -0.647 61.746 62.300 0.155 0.000 0.872 67 V CB 1.557 33.561 31.823 0.302 0.000 0.998 67 V HN 0.779 nan 8.190 nan 0.000 0.423 68 Q N 2.769 122.647 119.800 0.130 0.000 2.316 68 Q HA 0.809 5.149 4.340 -0.000 0.000 0.264 68 Q C -0.461 175.622 176.000 0.138 0.000 0.987 68 Q CA -0.503 55.371 55.803 0.119 0.000 0.852 68 Q CB 2.508 31.286 28.738 0.068 0.000 1.287 68 Q HN 0.903 nan 8.270 nan 0.000 0.448 69 A N 3.007 125.942 122.820 0.192 0.000 2.330 69 A HA 0.560 4.880 4.320 -0.000 0.000 0.313 69 A C -0.885 176.737 177.584 0.063 0.000 1.124 69 A CA -0.664 51.447 52.037 0.124 0.000 0.774 69 A CB 0.530 19.719 19.000 0.316 0.000 1.198 69 A HN 0.662 nan 8.150 nan 0.000 0.465 70 I N 2.684 123.197 120.570 -0.095 0.000 2.294 70 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 70 I C -0.175 175.833 176.117 -0.182 0.000 1.098 70 I CA 0.541 61.800 61.300 -0.069 0.000 1.277 70 I CB -0.472 37.489 38.000 -0.065 0.000 1.434 70 I HN 0.627 nan 8.210 nan 0.000 0.498 71 F N 3.980 123.954 119.950 0.040 0.000 2.647 71 F HA 0.407 4.934 4.527 -0.000 0.000 0.300 71 F C 1.661 177.476 175.800 0.025 0.000 1.106 71 F CA 0.133 58.153 58.000 0.034 0.000 1.313 71 F CB -0.059 38.969 39.000 0.047 0.000 1.007 71 F HN 0.679 nan 8.300 nan 0.000 0.536 72 G N 1.127 110.012 108.800 0.141 0.000 2.582 72 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.288 72 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.288 72 G C 1.248 176.206 174.900 0.098 0.000 1.247 72 G CA 0.644 45.801 45.100 0.095 0.000 0.972 72 G HN 0.392 nan 8.290 nan 0.000 0.557 73 T N -1.412 113.185 114.554 0.072 0.000 3.025 73 T HA 0.060 4.410 4.350 -0.000 0.000 0.270 73 T C 1.883 176.617 174.700 0.056 0.000 1.126 73 T CA 1.969 64.102 62.100 0.055 0.000 1.105 73 T CB -0.134 68.758 68.868 0.039 0.000 0.884 73 T HN 0.684 nan 8.240 nan 0.000 0.522 74 K N 0.955 121.402 120.400 0.079 0.000 2.365 74 K HA 0.140 4.460 4.320 -0.000 0.000 0.197 74 K C 2.607 179.228 176.600 0.035 0.000 1.042 74 K CA 0.585 56.903 56.287 0.052 0.000 0.987 74 K CB -0.058 32.479 32.500 0.061 0.000 0.779 74 K HN 0.283 nan 8.250 nan 0.000 0.484 75 S N 2.051 117.806 115.700 0.092 0.000 2.380 75 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 75 S C 1.718 176.330 174.600 0.020 0.000 1.050 75 S CA 2.217 60.467 58.200 0.083 0.000 1.100 75 S CB -0.476 62.802 63.200 0.131 0.000 0.984 75 S HN 0.451 nan 8.310 nan 0.000 0.434 76 D N 1.215 121.628 120.400 0.021 0.000 2.123 76 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 76 D C 1.876 178.170 176.300 -0.011 0.000 0.992 76 D CA 1.264 55.267 54.000 0.005 0.000 0.833 76 D CB -0.338 40.468 40.800 0.009 0.000 0.954 76 D HN 0.257 nan 8.370 nan 0.000 0.455 77 N N -0.179 118.512 118.700 -0.015 0.000 2.142 77 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 77 N C 2.046 177.527 175.510 -0.048 0.000 1.023 77 N CA 0.673 53.708 53.050 -0.025 0.000 0.852 77 N CB -0.137 38.337 38.487 -0.022 0.000 0.998 77 N HN 0.309 nan 8.380 nan 0.000 0.424 78 L N 1.052 122.225 121.223 -0.083 0.000 2.056 78 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 78 L C 2.696 179.517 176.870 -0.083 0.000 1.078 78 L CA 0.966 55.728 54.840 -0.131 0.000 0.749 78 L CB -0.463 41.424 42.059 -0.287 0.000 0.901 78 L HN 0.167 nan 8.230 nan 0.000 0.433 79 K N 0.104 120.467 120.400 -0.061 0.000 2.009 79 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 79 K C 2.016 178.599 176.600 -0.028 0.000 1.049 79 K CA 2.202 58.463 56.287 -0.043 0.000 0.929 79 K CB -0.198 32.283 32.500 -0.031 0.000 0.714 79 K HN 0.250 nan 8.250 nan 0.000 0.440 80 T N 1.429 115.970 114.554 -0.022 0.000 2.746 80 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 80 T C 0.641 175.341 174.700 -0.000 0.000 1.039 80 T CA 1.027 63.120 62.100 -0.011 0.000 1.142 80 T CB -0.132 68.730 68.868 -0.010 0.000 0.866 80 T HN 0.397 nan 8.240 nan 0.000 0.444 84 E N 0.367 120.585 120.200 0.030 0.000 2.085 84 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 84 E C 1.845 178.481 176.600 0.059 0.000 0.994 84 E CA 1.784 58.205 56.400 0.035 0.000 0.801 84 E CB -1.328 28.397 29.700 0.042 0.000 0.743 84 E HN 0.567 nan 8.360 nan 0.000 0.453 85 Y N 0.571 120.863 120.300 -0.013 0.000 2.242 85 Y HA -0.031 4.519 4.550 0.000 0.000 0.291 85 Y C 2.170 178.067 175.900 -0.005 0.000 1.137 85 Y CA 1.667 59.762 58.100 -0.008 0.000 1.181 85 Y CB -0.225 38.232 38.460 -0.005 0.000 0.989 85 Y HN 0.215 nan 8.280 nan 0.000 0.527 86 I N -0.113 120.276 120.570 -0.303 0.000 2.252 86 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 86 I C 2.455 178.423 176.117 -0.249 0.000 1.102 86 I CA 1.023 62.103 61.300 -0.367 0.000 1.385 86 I CB -0.331 37.576 38.000 -0.155 0.000 1.064 86 I HN 0.147 nan 8.210 nan 0.000 0.414 87 R N 0.976 121.390 120.500 -0.144 0.000 2.055 87 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 87 R C 1.234 177.479 176.300 -0.091 0.000 1.143 87 R CA 1.194 57.238 56.100 -0.095 0.000 0.945 87 R CB -1.443 28.825 30.300 -0.054 0.000 0.841 87 R HN 0.460 nan 8.270 nan 0.000 0.429 88 N N 0.000 118.656 118.700 -0.073 0.000 0.000 88 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 88 N CA 0.000 53.023 53.050 -0.044 0.000 0.000 88 N CB 0.000 38.485 38.487 -0.004 0.000 0.000 88 N HN 0.000 nan 8.380 nan 0.000 0.000