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 3bp8_1_C DATA FIRST_RESID 13 DATA SEQUENCE MAPALVAAFG GKENITNLDA CITRLRVSVA DVSKVDQAGL KKLGAAGVVV DATA SEQUENCE AGSGVQAIFG TKSDNLKTEM DEYIR 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 13 M HA 0.000 nan 4.480 nan 0.000 0.000 13 M C 0.000 176.209 176.300 -0.152 0.000 0.000 13 M CA 0.000 55.239 55.300 -0.101 0.000 0.000 13 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 14 A N 2.265 124.984 122.820 -0.169 0.000 1.877 14 A HA -0.010 4.309 4.320 -0.000 0.000 0.216 14 A C -0.665 176.651 177.584 -0.446 0.000 1.186 14 A CA 2.023 53.927 52.037 -0.222 0.000 0.620 14 A CB -1.945 16.975 19.000 -0.134 0.000 0.822 14 A HN 0.462 nan 8.150 nan 0.000 0.443 15 P HA -0.099 nan 4.420 nan 0.000 0.222 15 P C 1.394 178.439 177.300 -0.425 0.000 1.147 15 P CA 1.727 64.207 63.100 -1.033 0.000 0.790 15 P CB -0.069 31.152 31.700 -0.799 0.000 0.780 16 A N 0.148 122.814 122.820 -0.258 0.000 1.929 16 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 16 A C 2.411 179.921 177.584 -0.124 0.000 1.176 16 A CA 0.885 52.834 52.037 -0.146 0.000 0.628 16 A CB -1.420 17.516 19.000 -0.107 0.000 0.816 16 A HN 0.111 nan 8.150 nan 0.000 0.444 17 L N -0.459 120.685 121.223 -0.132 0.000 2.046 17 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 17 L C 2.497 179.404 176.870 0.062 0.000 1.077 17 L CA 1.079 55.882 54.840 -0.062 0.000 0.747 17 L CB -0.530 41.506 42.059 -0.037 0.000 0.896 17 L HN 0.245 nan 8.230 nan 0.000 0.432 18 V N -0.036 119.889 119.914 0.019 0.000 2.407 18 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 18 V C 2.693 178.860 176.094 0.121 0.000 1.055 18 V CA 1.725 64.102 62.300 0.127 0.000 1.049 18 V CB -0.811 31.092 31.823 0.133 0.000 0.662 18 V HN 0.468 nan 8.190 nan 0.000 0.455 19 A N 0.138 122.976 122.820 0.030 0.000 1.855 19 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 19 A C 2.460 180.054 177.584 0.016 0.000 1.191 19 A CA 1.891 53.946 52.037 0.029 0.000 0.613 19 A CB -0.893 18.101 19.000 -0.009 0.000 0.829 19 A HN 0.545 nan 8.150 nan 0.000 0.442 20 A N -1.243 121.547 122.820 -0.051 0.000 1.940 20 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 20 A C 1.789 179.304 177.584 -0.116 0.000 1.176 20 A CA 1.658 53.615 52.037 -0.133 0.000 0.631 20 A CB -0.744 18.099 19.000 -0.261 0.000 0.814 20 A HN 0.465 nan 8.150 nan 0.000 0.446 21 F N -0.942 119.024 119.950 0.027 0.000 2.780 21 F HA 0.315 4.841 4.527 -0.000 0.000 0.299 21 F C 1.861 177.678 175.800 0.029 0.000 1.146 21 F CA 0.624 58.643 58.000 0.032 0.000 1.428 21 F CB 0.024 39.045 39.000 0.035 0.000 1.115 21 F HN 0.395 nan 8.300 nan 0.000 0.583 22 G N -0.577 108.335 108.800 0.187 0.000 2.143 22 G HA2 0.160 4.120 3.960 -0.000 0.000 0.175 22 G HA3 0.160 4.120 3.960 -0.000 0.000 0.175 22 G C 0.556 175.522 174.900 0.111 0.000 1.004 22 G CA -0.091 45.084 45.100 0.124 0.000 0.671 22 G HN 0.961 nan 8.290 nan 0.000 0.512 23 G N -0.335 108.544 108.800 0.132 0.000 2.825 23 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.684 23 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.684 23 G C 0.707 175.672 174.900 0.109 0.000 1.528 23 G CA 0.641 45.818 45.100 0.128 0.000 0.963 23 G HN 1.242 nan 8.290 nan 0.000 0.577 24 K N 0.382 120.846 120.400 0.108 0.000 2.189 24 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 24 K C 1.867 178.492 176.600 0.041 0.000 1.046 24 K CA 2.491 58.818 56.287 0.067 0.000 0.928 24 K CB -0.134 32.391 32.500 0.042 0.000 0.720 24 K HN 0.674 nan 8.250 nan 0.000 0.458 25 E N -0.143 120.082 120.200 0.041 0.000 2.382 25 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 25 E C 0.446 177.065 176.600 0.031 0.000 1.125 25 E CA 0.373 56.791 56.400 0.029 0.000 0.929 25 E CB 0.123 29.838 29.700 0.026 0.000 1.053 25 E HN 0.344 nan 8.360 nan 0.000 0.475 26 N N -0.158 118.565 118.700 0.037 0.000 1.983 26 N HA 0.115 4.855 4.740 -0.000 0.000 0.234 26 N C -0.597 174.926 175.510 0.021 0.000 1.339 26 N CA -0.146 52.926 53.050 0.037 0.000 0.826 26 N CB 0.634 39.157 38.487 0.060 0.000 1.156 26 N HN 0.092 nan 8.380 nan 0.000 0.468 27 I N 2.140 122.720 120.570 0.016 0.000 2.347 27 I HA 0.095 4.265 4.170 -0.000 0.000 0.294 27 I C 1.196 177.296 176.117 -0.028 0.000 1.090 27 I CA 0.144 61.429 61.300 -0.026 0.000 1.314 27 I CB 1.199 39.184 38.000 -0.025 0.000 1.423 27 I HN 0.236 nan 8.210 nan 0.000 0.503 28 T N 1.396 115.928 114.554 -0.037 0.000 3.057 28 T HA 0.085 4.435 4.350 -0.000 0.000 0.254 28 T C 0.649 175.327 174.700 -0.036 0.000 1.094 28 T CA 0.004 62.088 62.100 -0.028 0.000 1.088 28 T CB 0.124 68.979 68.868 -0.022 0.000 0.934 28 T HN 0.630 nan 8.240 nan 0.000 0.497 29 N N -0.393 118.274 118.700 -0.056 0.000 2.555 29 N HA 0.406 5.146 4.740 -0.000 0.000 0.265 29 N C -2.383 173.075 175.510 -0.087 0.000 1.135 29 N CA -0.596 52.420 53.050 -0.056 0.000 0.925 29 N CB 2.346 40.806 38.487 -0.046 0.000 1.662 29 N HN 0.201 nan 8.380 nan 0.000 0.489 30 L N 2.720 123.898 121.223 -0.074 0.000 2.491 30 L HA 0.483 4.823 4.340 -0.000 0.000 0.267 30 L C -1.721 175.114 176.870 -0.058 0.000 0.971 30 L CA -0.426 54.359 54.840 -0.093 0.000 0.857 30 L CB 1.451 43.461 42.059 -0.082 0.000 1.226 30 L HN 0.651 nan 8.230 nan 0.000 0.408 31 D N 3.191 123.558 120.400 -0.055 0.000 2.592 31 D HA 0.869 5.509 4.640 -0.000 0.000 0.263 31 D C -1.501 174.791 176.300 -0.012 0.000 1.132 31 D CA -0.179 53.804 54.000 -0.028 0.000 0.996 31 D CB 2.711 43.498 40.800 -0.021 0.000 1.442 31 D HN 0.615 nan 8.370 nan 0.000 0.486 32 A N 0.354 123.175 122.820 0.002 0.000 2.455 32 A HA 0.595 4.915 4.320 -0.000 0.000 0.300 32 A C -0.404 177.194 177.584 0.024 0.000 1.040 32 A CA -0.641 51.408 52.037 0.021 0.000 0.697 32 A CB 0.544 19.556 19.000 0.020 0.000 1.265 32 A HN 0.634 nan 8.150 nan 0.000 0.407 33 C N 0.613 119.935 119.300 0.036 0.000 2.596 33 C HA 0.400 4.860 4.460 -0.000 0.000 0.372 33 C C 2.167 177.178 174.990 0.035 0.000 1.881 33 C CA -0.253 58.784 59.018 0.031 0.000 1.902 33 C CB -0.014 27.746 27.740 0.033 0.000 1.922 33 C HN 0.814 nan 8.230 nan 0.000 0.495 34 I N 0.783 121.371 120.570 0.031 0.000 2.928 34 I HA -0.063 4.107 4.170 -0.000 0.000 0.266 34 I C 1.645 177.787 176.117 0.042 0.000 1.234 34 I CA 1.571 62.889 61.300 0.031 0.000 1.483 34 I CB -0.445 37.569 38.000 0.023 0.000 1.097 34 I HN 0.907 nan 8.210 nan 0.000 0.455 35 T N -3.512 111.072 114.554 0.049 0.000 3.186 35 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 35 T C 0.570 175.321 174.700 0.084 0.000 0.915 35 T CA -0.491 61.646 62.100 0.061 0.000 0.902 35 T CB 0.411 69.303 68.868 0.040 0.000 1.192 35 T HN 0.040 nan 8.240 nan 0.000 0.563 36 R N 0.030 120.584 120.500 0.090 0.000 2.867 36 R HA 0.713 5.053 4.340 -0.000 0.000 0.268 36 R C -1.852 174.535 176.300 0.145 0.000 1.014 36 R CA -1.073 55.098 56.100 0.118 0.000 0.946 36 R CB 1.968 32.313 30.300 0.076 0.000 1.208 36 R HN 0.102 nan 8.270 nan 0.000 0.477 37 L N 1.911 123.259 121.223 0.209 0.000 2.435 37 L HA 0.349 4.689 4.340 -0.000 0.000 0.253 37 L C -0.254 176.687 176.870 0.120 0.000 1.087 37 L CA -0.187 54.764 54.840 0.184 0.000 0.950 37 L CB 0.482 42.722 42.059 0.302 0.000 1.304 37 L HN 0.414 nan 8.230 nan 0.000 0.453 38 R N 2.599 123.128 120.500 0.048 0.000 2.401 38 R HA 0.492 4.832 4.340 -0.000 0.000 0.299 38 R C -1.400 174.846 176.300 -0.089 0.000 1.064 38 R CA 0.000 56.098 56.100 -0.004 0.000 1.000 38 R CB 0.976 31.275 30.300 -0.001 0.000 0.973 38 R HN 0.421 nan 8.270 nan 0.000 0.438 39 V N 4.258 124.066 119.914 -0.177 0.000 2.610 39 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 39 V C -0.802 175.149 176.094 -0.238 0.000 1.067 39 V CA -0.467 61.657 62.300 -0.294 0.000 0.894 39 V CB 2.251 33.687 31.823 -0.646 0.000 1.015 39 V HN 0.913 nan 8.190 nan 0.000 0.432 40 S N 4.760 120.373 115.700 -0.145 0.000 2.585 40 S HA 0.687 5.157 4.470 -0.000 0.000 0.273 40 S C -0.266 174.278 174.600 -0.094 0.000 1.339 40 S CA 0.089 58.234 58.200 -0.091 0.000 1.028 40 S CB 1.375 64.541 63.200 -0.056 0.000 0.906 40 S HN 1.509 nan 8.310 nan 0.000 0.528 41 V N -0.556 119.329 119.914 -0.048 0.000 2.971 41 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 41 V C 0.505 176.599 176.094 0.000 0.000 1.130 41 V CA -0.615 61.672 62.300 -0.021 0.000 0.964 41 V CB 1.181 33.011 31.823 0.012 0.000 1.029 41 V HN 0.821 nan 8.190 nan 0.000 0.427 42 A N 1.456 124.280 122.820 0.007 0.000 1.969 42 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 42 A C 0.876 178.471 177.584 0.018 0.000 1.169 42 A CA 1.904 53.948 52.037 0.011 0.000 0.635 42 A CB -0.348 18.659 19.000 0.012 0.000 0.810 42 A HN 1.000 nan 8.150 nan 0.000 0.445 43 D N -0.792 119.626 120.400 0.029 0.000 2.386 43 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 43 D C 1.045 177.371 176.300 0.045 0.000 1.336 43 D CA 0.205 54.224 54.000 0.032 0.000 0.976 43 D CB 1.544 42.362 40.800 0.030 0.000 1.257 43 D HN 0.103 nan 8.370 nan 0.000 0.570 44 V N 1.960 121.900 119.914 0.043 0.000 2.660 44 V HA -0.212 3.908 4.120 -0.000 0.000 0.257 44 V C 1.843 177.967 176.094 0.051 0.000 1.088 44 V CA 2.215 64.548 62.300 0.055 0.000 1.106 44 V CB -1.041 30.808 31.823 0.044 0.000 0.686 44 V HN 0.492 nan 8.190 nan 0.000 0.481 45 S N 0.133 115.856 115.700 0.039 0.000 2.461 45 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 45 S C 1.737 176.359 174.600 0.035 0.000 1.005 45 S CA 0.818 59.037 58.200 0.032 0.000 0.942 45 S CB -0.490 62.724 63.200 0.023 0.000 0.776 45 S HN 0.708 nan 8.310 nan 0.000 0.514 46 K N 1.056 121.483 120.400 0.045 0.000 2.487 46 K HA 0.240 4.560 4.320 -0.000 0.000 0.192 46 K C -0.561 176.078 176.600 0.065 0.000 1.027 46 K CA -0.019 56.297 56.287 0.049 0.000 1.054 46 K CB 0.325 32.856 32.500 0.051 0.000 0.824 46 K HN 0.242 nan 8.250 nan 0.000 0.510 47 V N 2.110 122.070 119.914 0.077 0.000 2.383 47 V HA 0.040 4.160 4.120 -0.000 0.000 0.275 47 V C -0.006 176.105 176.094 0.028 0.000 1.036 47 V CA -0.832 61.525 62.300 0.094 0.000 0.889 47 V CB 1.319 33.246 31.823 0.174 0.000 0.985 47 V HN 0.129 nan 8.190 nan 0.000 0.459 48 D N 4.263 124.652 120.400 -0.018 0.000 2.435 48 D HA 0.123 4.763 4.640 -0.000 0.000 0.230 48 D C 1.053 177.301 176.300 -0.086 0.000 1.215 48 D CA 0.107 54.079 54.000 -0.047 0.000 0.947 48 D CB 0.988 41.754 40.800 -0.055 0.000 1.048 48 D HN 0.614 nan 8.370 nan 0.000 0.512 49 Q N 1.944 121.711 119.800 -0.055 0.000 2.079 49 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 49 Q C 2.082 178.036 176.000 -0.076 0.000 0.974 49 Q CA 1.169 56.932 55.803 -0.067 0.000 0.840 49 Q CB 0.078 28.798 28.738 -0.030 0.000 0.898 49 Q HN 0.582 nan 8.270 nan 0.000 0.430 50 A N 1.241 124.027 122.820 -0.056 0.000 1.903 50 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 50 A C 2.261 179.808 177.584 -0.062 0.000 1.191 50 A CA 2.007 54.013 52.037 -0.052 0.000 0.638 50 A CB -1.374 17.604 19.000 -0.037 0.000 0.823 50 A HN 0.506 nan 8.150 nan 0.000 0.451 51 G N -0.380 108.377 108.800 -0.071 0.000 2.433 51 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 51 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 51 G C 1.547 176.398 174.900 -0.082 0.000 1.186 51 G CA 0.974 46.031 45.100 -0.073 0.000 0.779 51 G HN 0.451 nan 8.290 nan 0.000 0.543 52 L N 0.033 121.175 121.223 -0.134 0.000 2.051 52 L HA -0.205 4.135 4.340 -0.000 0.000 0.214 52 L C 2.962 179.769 176.870 -0.104 0.000 1.076 52 L CA 1.737 56.503 54.840 -0.124 0.000 0.758 52 L CB -0.331 41.593 42.059 -0.224 0.000 0.890 52 L HN 0.201 nan 8.230 nan 0.000 0.433 53 K N -0.068 120.261 120.400 -0.119 0.000 2.025 53 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 53 K C 2.199 178.753 176.600 -0.076 0.000 1.049 53 K CA 1.225 57.437 56.287 -0.125 0.000 0.933 53 K CB -0.108 32.333 32.500 -0.097 0.000 0.714 53 K HN 0.152 nan 8.250 nan 0.000 0.438 54 K N 1.288 121.660 120.400 -0.047 0.000 2.103 54 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 54 K C 1.894 178.498 176.600 0.006 0.000 1.048 54 K CA 1.066 57.339 56.287 -0.024 0.000 0.930 54 K CB -0.018 32.468 32.500 -0.024 0.000 0.716 54 K HN 0.080 nan 8.250 nan 0.000 0.444 55 L N -1.071 120.174 121.223 0.037 0.000 2.201 55 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 55 L C 1.496 178.473 176.870 0.178 0.000 1.105 55 L CA 1.218 56.119 54.840 0.102 0.000 0.775 55 L CB -0.052 42.093 42.059 0.143 0.000 0.913 55 L HN 0.623 nan 8.230 nan 0.000 0.440 56 G N -1.371 107.515 108.800 0.145 0.000 3.268 56 G HA2 0.036 3.996 3.960 -0.000 0.000 0.220 56 G HA3 0.036 3.996 3.960 -0.000 0.000 0.220 56 G C 0.088 174.866 174.900 -0.204 0.000 0.942 56 G CA -0.205 44.960 45.100 0.109 0.000 0.918 56 G HN 0.308 nan 8.290 nan 0.000 0.658 57 A N 0.609 123.096 122.820 -0.555 0.000 2.409 57 A HA 0.799 5.119 4.320 -0.000 0.000 0.262 57 A C 1.527 178.856 177.584 -0.425 0.000 1.113 57 A CA 1.063 52.524 52.037 -0.960 0.000 0.790 57 A CB 0.940 19.408 19.000 -0.886 0.000 1.046 57 A HN 1.475 nan 8.150 nan 0.000 0.496 58 A N 2.549 125.164 122.820 -0.342 0.000 1.970 58 A HA 0.470 4.790 4.320 -0.000 0.000 0.216 58 A C 1.177 178.671 177.584 -0.150 0.000 1.170 58 A CA 1.393 53.323 52.037 -0.179 0.000 0.645 58 A CB -0.225 18.702 19.000 -0.122 0.000 0.816 58 A HN 1.923 nan 8.150 nan 0.000 0.447 59 G N -2.291 106.405 108.800 -0.173 0.000 2.703 59 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 59 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 59 G C -1.770 173.068 174.900 -0.104 0.000 1.451 59 G CA -0.272 44.761 45.100 -0.113 0.000 0.869 59 G HN 0.357 nan 8.290 nan 0.000 0.516 60 V N 1.240 121.117 119.914 -0.062 0.000 2.376 60 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 60 V C -0.115 175.984 176.094 0.008 0.000 1.015 60 V CA -0.675 61.613 62.300 -0.020 0.000 0.834 60 V CB 1.333 33.144 31.823 -0.020 0.000 1.001 60 V HN 0.633 nan 8.190 nan 0.000 0.428 61 V N 5.765 125.694 119.914 0.025 0.000 2.407 61 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 61 V C 0.012 176.131 176.094 0.042 0.000 1.037 61 V CA -0.540 61.776 62.300 0.026 0.000 0.900 61 V CB 1.745 33.581 31.823 0.021 0.000 0.983 61 V HN 0.572 nan 8.190 nan 0.000 0.459 62 V N 4.592 124.526 119.914 0.034 0.000 2.313 62 V HA 0.655 4.775 4.120 -0.000 0.000 0.278 62 V C 0.425 176.534 176.094 0.025 0.000 1.017 62 V CA -0.389 61.934 62.300 0.037 0.000 0.823 62 V CB 1.364 33.210 31.823 0.038 0.000 1.010 62 V HN 0.961 nan 8.190 nan 0.000 0.443 63 A N 4.216 127.049 122.820 0.022 0.000 2.394 63 A HA 0.772 5.092 4.320 -0.000 0.000 0.333 63 A C 0.986 178.577 177.584 0.012 0.000 1.397 63 A CA 0.339 52.385 52.037 0.015 0.000 0.884 63 A CB 0.223 19.230 19.000 0.012 0.000 1.147 63 A HN 1.646 nan 8.150 nan 0.000 0.505 64 G N 1.943 110.750 108.800 0.012 0.000 2.720 64 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.293 64 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.293 64 G C 1.103 176.010 174.900 0.012 0.000 1.256 64 G CA 1.098 46.203 45.100 0.010 0.000 0.974 64 G HN 2.167 nan 8.290 nan 0.000 0.551 65 S N 0.408 116.113 115.700 0.008 0.000 2.855 65 S HA 0.609 5.079 4.470 -0.000 0.000 0.249 65 S C 0.523 175.123 174.600 -0.000 0.000 1.033 65 S CA 0.903 59.107 58.200 0.007 0.000 1.038 65 S CB 0.827 64.028 63.200 0.003 0.000 0.960 65 S HN 2.059 nan 8.310 nan 0.000 0.548 66 G N 1.150 109.951 108.800 0.001 0.000 2.605 66 G HA2 0.556 4.516 3.960 -0.000 0.000 0.304 66 G HA3 0.556 4.516 3.960 -0.000 0.000 0.304 66 G C -0.840 174.065 174.900 0.008 0.000 1.333 66 G CA -0.515 44.578 45.100 -0.012 0.000 0.973 66 G HN 0.296 nan 8.290 nan 0.000 0.507 67 V N 2.951 122.872 119.914 0.011 0.000 2.427 67 V HA 0.177 4.297 4.120 -0.000 0.000 0.268 67 V C 0.378 176.534 176.094 0.103 0.000 1.046 67 V CA -0.193 62.161 62.300 0.092 0.000 0.970 67 V CB 0.914 32.878 31.823 0.235 0.000 1.001 67 V HN 0.721 nan 8.190 nan 0.000 0.476 68 Q N 3.455 123.315 119.800 0.101 0.000 2.349 68 Q HA 0.612 4.952 4.340 -0.000 0.000 0.254 68 Q C -0.061 176.022 176.000 0.138 0.000 0.980 68 Q CA -0.248 55.616 55.803 0.102 0.000 0.924 68 Q CB 1.527 30.299 28.738 0.057 0.000 1.209 68 Q HN 0.902 nan 8.270 nan 0.000 0.445 69 A N 4.466 127.419 122.820 0.222 0.000 2.271 69 A HA 0.474 4.794 4.320 -0.000 0.000 0.317 69 A C -0.341 177.293 177.584 0.085 0.000 1.245 69 A CA -0.648 51.498 52.037 0.182 0.000 0.857 69 A CB 0.375 19.665 19.000 0.483 0.000 1.175 69 A HN 0.809 nan 8.150 nan 0.000 0.512 70 I N 3.593 124.082 120.570 -0.135 0.000 2.294 70 I HA 0.157 4.327 4.170 -0.000 0.000 0.295 70 I C -0.068 175.866 176.117 -0.305 0.000 1.098 70 I CA 0.356 61.581 61.300 -0.125 0.000 1.277 70 I CB 0.082 38.018 38.000 -0.107 0.000 1.434 70 I HN 0.779 nan 8.210 nan 0.000 0.498 71 F N 3.487 123.454 119.950 0.028 0.000 2.553 71 F HA 0.386 4.913 4.527 0.000 0.000 0.282 71 F C 1.635 177.444 175.800 0.014 0.000 1.089 71 F CA 0.849 58.861 58.000 0.020 0.000 1.411 71 F CB 0.172 39.188 39.000 0.026 0.000 1.125 71 F HN 0.602 nan 8.300 nan 0.000 0.610 72 G N -0.014 108.896 108.800 0.183 0.000 2.358 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.198 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.198 72 G C 0.659 175.617 174.900 0.095 0.000 1.220 72 G CA -0.111 45.052 45.100 0.105 0.000 1.187 72 G HN -0.023 nan 8.290 nan 0.000 0.544 73 T N 0.631 115.226 114.554 0.068 0.000 2.759 73 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 73 T C 1.880 176.610 174.700 0.051 0.000 1.042 73 T CA 1.850 63.980 62.100 0.050 0.000 1.140 73 T CB -0.183 68.706 68.868 0.036 0.000 0.864 73 T HN 0.583 nan 8.240 nan 0.000 0.455 74 K N 1.438 121.876 120.400 0.064 0.000 2.743 74 K HA 0.114 4.434 4.320 -0.000 0.000 0.219 74 K C 1.226 177.840 176.600 0.023 0.000 1.003 74 K CA 0.050 56.361 56.287 0.040 0.000 1.156 74 K CB -0.106 32.424 32.500 0.049 0.000 0.932 74 K HN 0.165 nan 8.250 nan 0.000 0.490 75 S N 0.133 115.864 115.700 0.052 0.000 2.460 75 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 75 S C 1.180 175.786 174.600 0.011 0.000 1.057 75 S CA 0.503 58.732 58.200 0.047 0.000 0.948 75 S CB 0.082 63.355 63.200 0.122 0.000 0.822 75 S HN 0.509 nan 8.310 nan 0.000 0.512 76 D N 1.474 121.884 120.400 0.015 0.000 2.348 76 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 76 D C 1.304 177.599 176.300 -0.007 0.000 0.970 76 D CA 0.816 54.820 54.000 0.006 0.000 0.889 76 D CB -0.058 40.748 40.800 0.010 0.000 0.912 76 D HN 0.292 nan 8.370 nan 0.000 0.524 77 N N -0.586 118.104 118.700 -0.016 0.000 2.220 77 N HA 0.059 4.799 4.740 -0.000 0.000 0.182 77 N C 1.549 177.033 175.510 -0.044 0.000 1.023 77 N CA 0.529 53.564 53.050 -0.024 0.000 0.856 77 N CB -0.129 38.343 38.487 -0.024 0.000 0.997 77 N HN 0.157 nan 8.380 nan 0.000 0.429 78 L N 0.707 121.883 121.223 -0.078 0.000 2.275 78 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 78 L C 2.325 179.151 176.870 -0.072 0.000 1.119 78 L CA 0.785 55.555 54.840 -0.117 0.000 0.790 78 L CB -0.266 41.642 42.059 -0.252 0.000 0.919 78 L HN 0.217 nan 8.230 nan 0.000 0.443 79 K N 0.193 120.566 120.400 -0.044 0.000 2.155 79 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 79 K C 1.750 178.344 176.600 -0.011 0.000 1.052 79 K CA 1.370 57.643 56.287 -0.023 0.000 0.948 79 K CB 0.019 32.510 32.500 -0.015 0.000 0.728 79 K HN 0.184 nan 8.250 nan 0.000 0.448 80 T N 0.918 115.465 114.554 -0.012 0.000 2.942 80 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 80 T C 1.514 176.218 174.700 0.007 0.000 1.062 80 T CA 1.097 63.196 62.100 -0.002 0.000 1.139 80 T CB 0.035 68.901 68.868 -0.004 0.000 0.883 80 T HN 0.315 nan 8.240 nan 0.000 0.468 81 E N 1.212 121.410 120.200 -0.003 0.000 2.006 81 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 81 E C 2.175 178.805 176.600 0.050 0.000 0.993 81 E CA 1.049 57.456 56.400 0.011 0.000 0.808 81 E CB -0.232 29.453 29.700 -0.026 0.000 0.764 81 E HN 0.386 nan 8.360 nan 0.000 0.449 82 M N 0.720 120.339 119.600 0.032 0.000 2.260 82 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 82 M C 1.736 178.101 176.300 0.109 0.000 1.066 82 M CA 1.155 56.503 55.300 0.080 0.000 1.082 82 M CB -0.240 32.388 32.600 0.048 0.000 1.388 82 M HN 0.134 nan 8.290 nan 0.000 0.419 83 D N 0.309 120.744 120.400 0.058 0.000 2.123 83 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 83 D C 1.787 178.114 176.300 0.044 0.000 0.976 83 D CA 1.207 55.231 54.000 0.040 0.000 0.831 83 D CB 0.089 40.899 40.800 0.017 0.000 0.974 83 D HN 0.486 nan 8.370 nan 0.000 0.469 84 E N -1.082 119.152 120.200 0.056 0.000 2.299 84 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 84 E C 1.804 178.438 176.600 0.056 0.000 0.998 84 E CA 0.086 56.511 56.400 0.042 0.000 0.851 84 E CB -0.136 29.587 29.700 0.038 0.000 0.795 84 E HN 0.253 nan 8.360 nan 0.000 0.492 85 Y N 0.686 120.983 120.300 -0.005 0.000 2.421 85 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 85 Y C 0.877 176.778 175.900 0.001 0.000 1.136 85 Y CA 0.755 58.854 58.100 -0.001 0.000 1.255 85 Y CB 0.338 38.799 38.460 0.001 0.000 0.991 85 Y HN 0.054 nan 8.280 nan 0.000 0.552 86 I N 2.414 122.950 120.570 -0.057 0.000 3.731 86 I HA 0.186 4.356 4.170 -0.000 0.000 0.316 86 I C -0.108 175.938 176.117 -0.118 0.000 1.395 86 I CA 0.559 61.797 61.300 -0.103 0.000 1.294 86 I CB -1.582 36.419 38.000 0.002 0.000 1.238 86 I HN 0.265 nan 8.210 nan 0.000 0.437 87 R N 0.000 120.399 120.500 -0.169 0.000 2.786 87 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 87 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 87 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 87 R HN 0.000 nan 8.270 nan 0.000 0.535