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 3i85_1_B DATA FIRST_RESID 13 DATA SEQUENCE LLGTXXXXXX AGTVFTTVED LGSKILLTcS LDDSXTEVTG HRWLKGGVVL DATA SEQUENCE KEDALPGQKT EFKVDSDDQW GEYScVFLPE PMGTANIQLH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.881 176.870 0.018 0.000 1.165 13 L CA 0.000 54.848 54.840 0.014 0.000 0.813 13 L CB 0.000 42.064 42.059 0.008 0.000 0.961 14 L N 3.473 124.709 121.223 0.023 0.000 2.418 14 L HA 0.417 4.756 4.340 -0.000 0.000 0.274 14 L C 1.225 178.106 176.870 0.019 0.000 1.135 14 L CA 0.837 55.693 54.840 0.027 0.000 0.870 14 L CB 0.630 42.709 42.059 0.033 0.000 1.154 14 L HN 0.993 nan 8.230 nan 0.000 0.462 15 G N 1.340 110.148 108.800 0.015 0.000 2.148 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 15 G C 0.126 175.026 174.900 -0.001 0.000 0.993 15 G CA 0.056 45.159 45.100 0.006 0.000 0.661 15 G HN 0.761 nan 8.290 nan 0.000 0.518 24 G N 0.862 109.633 108.800 -0.048 0.000 2.503 24 G HA2 0.514 4.473 3.960 -0.000 0.000 0.257 24 G HA3 0.514 4.473 3.960 -0.000 0.000 0.257 24 G C 0.096 174.961 174.900 -0.059 0.000 1.214 24 G CA 0.125 45.190 45.100 -0.057 0.000 0.839 24 G HN 0.827 nan 8.290 nan 0.000 0.559 25 T N 0.795 115.332 114.554 -0.028 0.000 2.851 25 T HA 0.297 4.646 4.350 -0.000 0.000 0.298 25 T C 0.316 175.011 174.700 -0.009 0.000 0.977 25 T CA -0.087 61.985 62.100 -0.046 0.000 1.126 25 T CB 1.293 70.123 68.868 -0.065 0.000 0.916 25 T HN 0.229 nan 8.240 nan 0.000 0.529 26 V N 4.955 124.833 119.914 -0.059 0.000 2.394 26 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 26 V C -0.471 175.630 176.094 0.012 0.000 1.031 26 V CA -0.725 61.592 62.300 0.028 0.000 0.881 26 V CB 0.514 32.366 31.823 0.049 0.000 0.982 26 V HN 0.695 nan 8.190 nan 0.000 0.451 27 F N 2.567 122.518 119.950 0.002 0.000 2.411 27 F HA 0.475 5.002 4.527 -0.000 0.000 0.350 27 F C 0.784 176.623 175.800 0.064 0.000 1.114 27 F CA -0.198 57.818 58.000 0.027 0.000 1.135 27 F CB 1.548 40.560 39.000 0.020 0.000 1.120 27 F HN 0.325 nan 8.300 nan 0.000 0.495 28 T N 2.320 116.983 114.554 0.181 0.000 2.824 28 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 28 T C -0.537 174.254 174.700 0.152 0.000 0.995 28 T CA -0.214 61.980 62.100 0.156 0.000 1.009 28 T CB 0.968 69.893 68.868 0.095 0.000 0.955 28 T HN 0.655 nan 8.240 nan 0.000 0.452 29 T N 2.616 117.263 114.554 0.155 0.000 2.912 29 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 29 T C -1.594 173.168 174.700 0.104 0.000 1.052 29 T CA -0.472 61.701 62.100 0.121 0.000 0.996 29 T CB 1.457 70.393 68.868 0.114 0.000 1.070 29 T HN 0.475 nan 8.240 nan 0.000 0.465 30 V N 5.486 125.445 119.914 0.074 0.000 2.525 30 V HA 0.777 4.897 4.120 -0.000 0.000 0.299 30 V C -1.216 174.899 176.094 0.034 0.000 1.034 30 V CA -0.535 61.795 62.300 0.050 0.000 0.863 30 V CB 1.513 33.365 31.823 0.049 0.000 0.999 30 V HN 0.949 nan 8.190 nan 0.000 0.423 31 E N 3.923 124.133 120.200 0.017 0.000 2.288 31 E HA 0.470 4.819 4.350 -0.000 0.000 0.268 31 E C -1.512 175.087 176.600 -0.002 0.000 0.885 31 E CA -0.895 55.511 56.400 0.011 0.000 0.767 31 E CB 2.507 32.213 29.700 0.010 0.000 1.220 31 E HN 0.522 nan 8.360 nan 0.000 0.427 32 D N 1.867 122.268 120.400 0.001 0.000 2.308 32 D HA 0.204 4.843 4.640 -0.000 0.000 0.251 32 D C -0.686 175.608 176.300 -0.011 0.000 1.127 32 D CA -0.225 53.773 54.000 -0.003 0.000 0.876 32 D CB 1.034 41.837 40.800 0.004 0.000 1.176 32 D HN 0.441 nan 8.370 nan 0.000 0.446 33 L N 3.805 125.017 121.223 -0.019 0.000 2.839 33 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 33 L C 1.077 177.934 176.870 -0.023 0.000 1.369 33 L CA 0.072 54.896 54.840 -0.026 0.000 0.845 33 L CB -0.280 41.753 42.059 -0.043 0.000 1.181 33 L HN 0.715 nan 8.230 nan 0.000 0.529 34 G N 1.076 109.868 108.800 -0.014 0.000 3.274 34 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.313 34 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.313 34 G C 0.721 175.616 174.900 -0.007 0.000 1.295 34 G CA 0.655 45.749 45.100 -0.010 0.000 1.004 34 G HN 0.724 nan 8.290 nan 0.000 0.614 35 S N 0.491 116.184 115.700 -0.011 0.000 2.559 35 S HA 0.509 4.979 4.470 -0.000 0.000 0.226 35 S C 0.515 175.108 174.600 -0.010 0.000 1.000 35 S CA 0.649 58.846 58.200 -0.005 0.000 0.948 35 S CB 0.676 63.873 63.200 -0.004 0.000 0.870 35 S HN 0.736 nan 8.310 nan 0.000 0.497 36 K N 1.064 121.449 120.400 -0.026 0.000 2.318 36 K HA 0.547 4.867 4.320 -0.000 0.000 0.249 36 K C -1.268 175.304 176.600 -0.046 0.000 0.942 36 K CA -0.864 55.396 56.287 -0.044 0.000 0.808 36 K CB 1.469 33.925 32.500 -0.073 0.000 1.189 36 K HN 0.045 nan 8.250 nan 0.000 0.428 37 I N 2.884 123.419 120.570 -0.057 0.000 2.359 37 I HA 0.207 4.376 4.170 -0.000 0.000 0.294 37 I C -0.501 175.558 176.117 -0.097 0.000 0.987 37 I CA -0.933 60.333 61.300 -0.058 0.000 1.225 37 I CB 1.190 39.161 38.000 -0.048 0.000 1.366 37 I HN 0.441 nan 8.210 nan 0.000 0.466 38 L N 8.062 129.240 121.223 -0.076 0.000 2.255 38 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 38 L C -0.670 176.168 176.870 -0.054 0.000 1.046 38 L CA -0.028 54.757 54.840 -0.091 0.000 0.816 38 L CB 0.346 42.365 42.059 -0.067 0.000 1.197 38 L HN 0.330 nan 8.230 nan 0.000 0.427 39 L N 5.131 126.306 121.223 -0.079 0.000 2.292 39 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 39 L C -0.053 176.903 176.870 0.144 0.000 1.065 39 L CA -0.408 54.451 54.840 0.032 0.000 0.806 39 L CB 1.285 43.356 42.059 0.020 0.000 1.175 39 L HN 0.573 nan 8.230 nan 0.000 0.431 40 T N 0.905 115.602 114.554 0.239 0.000 2.893 40 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 40 T C -0.786 174.116 174.700 0.336 0.000 1.028 40 T CA -0.421 61.850 62.100 0.285 0.000 0.995 40 T CB 1.855 70.821 68.868 0.164 0.000 1.051 40 T HN 0.535 nan 8.240 nan 0.000 0.470 41 c N 1.751 120.572 118.600 0.368 0.000 2.482 41 c HA 0.828 5.398 4.570 -0.000 0.000 0.317 41 c C 0.230 174.576 174.090 0.427 0.000 1.197 41 c CA -0.710 55.827 56.329 0.346 0.000 1.432 41 c CB 1.337 44.013 42.510 0.277 0.000 2.062 41 c HN 0.881 nan 8.230 nan 0.000 0.471 42 S N 2.991 118.893 115.700 0.336 0.000 2.502 42 S HA 0.664 5.134 4.470 -0.000 0.000 0.304 42 S C -0.972 173.661 174.600 0.055 0.000 1.097 42 S CA -0.462 57.870 58.200 0.221 0.000 1.045 42 S CB 0.706 63.965 63.200 0.098 0.000 1.019 42 S HN 0.735 nan 8.310 nan 0.000 0.481 43 L N 3.926 124.986 121.223 -0.272 0.000 2.275 43 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 43 L C -0.484 176.267 176.870 -0.198 0.000 1.046 43 L CA -0.334 54.205 54.840 -0.502 0.000 0.805 43 L CB 1.343 42.622 42.059 -1.299 0.000 1.193 43 L HN 0.739 nan 8.230 nan 0.000 0.426 44 D N 4.420 124.789 120.400 -0.053 0.000 2.435 44 D HA 0.343 4.983 4.640 -0.000 0.000 0.230 44 D C 0.654 176.929 176.300 -0.041 0.000 1.215 44 D CA 1.474 55.474 54.000 0.000 0.000 0.947 44 D CB 0.118 41.048 40.800 0.218 0.000 1.048 44 D HN 0.844 nan 8.370 nan 0.000 0.512 45 D N 1.452 121.812 120.400 -0.067 0.000 3.395 45 D HA -0.152 4.488 4.640 -0.000 0.000 0.238 45 D C 0.382 176.649 176.300 -0.054 0.000 1.741 45 D CA 0.780 54.750 54.000 -0.050 0.000 1.135 45 D CB -1.358 39.423 40.800 -0.032 0.000 0.767 45 D HN 0.981 nan 8.370 nan 0.000 0.934 49 E N 1.268 121.466 120.200 -0.002 0.000 2.204 49 E HA 0.619 4.969 4.350 -0.000 0.000 0.276 49 E C -0.301 176.304 176.600 0.008 0.000 0.974 49 E CA -1.044 55.360 56.400 0.006 0.000 0.815 49 E CB 1.796 31.501 29.700 0.010 0.000 1.119 49 E HN 0.413 nan 8.360 nan 0.000 0.393 50 V N 2.370 122.297 119.914 0.021 0.000 2.583 50 V HA 0.039 4.159 4.120 -0.000 0.000 0.287 50 V C 0.771 176.851 176.094 -0.024 0.000 1.051 50 V CA 0.262 62.567 62.300 0.008 0.000 1.010 50 V CB 1.437 33.297 31.823 0.062 0.000 0.988 50 V HN 0.866 nan 8.190 nan 0.000 0.478 51 T N 2.368 116.885 114.554 -0.063 0.000 2.990 51 T HA 0.442 4.792 4.350 -0.000 0.000 0.249 51 T C 0.439 175.097 174.700 -0.070 0.000 1.039 51 T CA 0.799 62.872 62.100 -0.044 0.000 1.036 51 T CB 0.434 69.285 68.868 -0.028 0.000 0.994 51 T HN 1.003 nan 8.240 nan 0.000 0.489 52 G N -0.429 108.259 108.800 -0.187 0.000 2.349 52 G HA2 0.530 4.490 3.960 -0.000 0.000 0.294 52 G HA3 0.530 4.490 3.960 -0.000 0.000 0.294 52 G C -2.262 172.364 174.900 -0.457 0.000 1.380 52 G CA -0.853 44.135 45.100 -0.187 0.000 0.811 52 G HN 0.304 nan 8.290 nan 0.000 0.519 53 H N -1.056 117.980 119.070 -0.058 0.000 2.894 53 H HA 0.886 5.442 4.556 -0.000 0.000 0.368 53 H C -0.120 175.155 175.328 -0.089 0.000 1.181 53 H CA -0.730 55.214 56.048 -0.174 0.000 1.146 53 H CB 2.321 31.951 29.762 -0.219 0.000 1.839 53 H HN 0.639 nan 8.280 nan 0.000 0.557 54 R N 0.802 121.271 120.500 -0.052 0.000 2.651 54 R HA 0.429 4.769 4.340 -0.000 0.000 0.278 54 R C -2.153 174.077 176.300 -0.116 0.000 1.010 54 R CA -0.681 55.417 56.100 -0.002 0.000 0.896 54 R CB 1.444 31.721 30.300 -0.038 0.000 1.211 54 R HN 0.606 nan 8.270 nan 0.000 0.456 55 W N 4.672 125.951 121.300 -0.035 0.000 2.702 55 W HA 0.563 5.223 4.660 -0.000 0.000 0.331 55 W C -1.227 175.215 176.519 -0.128 0.000 1.049 55 W CA -0.557 56.729 57.345 -0.099 0.000 1.230 55 W CB 1.700 31.076 29.460 -0.139 0.000 1.408 55 W HN 0.279 nan 8.180 nan 0.000 0.492 56 L N 2.738 123.992 121.223 0.052 0.000 2.370 56 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 56 L C -0.376 176.407 176.870 -0.144 0.000 1.002 56 L CA -1.105 53.707 54.840 -0.046 0.000 0.818 56 L CB 1.933 43.949 42.059 -0.073 0.000 1.325 56 L HN 0.263 nan 8.230 nan 0.000 0.418 57 K N 1.029 121.282 120.400 -0.245 0.000 2.292 57 K HA 0.683 5.002 4.320 -0.000 0.000 0.257 57 K C 0.689 177.089 176.600 -0.333 0.000 0.940 57 K CA 0.213 56.211 56.287 -0.482 0.000 0.811 57 K CB 1.478 33.599 32.500 -0.633 0.000 1.120 57 K HN 0.688 nan 8.250 nan 0.000 0.428 58 G N 3.041 111.640 108.800 -0.336 0.000 2.665 58 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.326 58 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.326 58 G C 0.636 175.454 174.900 -0.136 0.000 1.231 58 G CA 0.344 45.325 45.100 -0.198 0.000 0.992 58 G HN 0.888 nan 8.290 nan 0.000 0.549 59 G N -0.608 108.133 108.800 -0.099 0.000 3.192 59 G HA2 0.539 4.499 3.960 -0.000 0.000 0.239 59 G HA3 0.539 4.499 3.960 -0.000 0.000 0.239 59 G C 0.247 175.110 174.900 -0.061 0.000 1.084 59 G CA 1.068 46.126 45.100 -0.070 0.000 0.784 59 G HN 1.386 nan 8.290 nan 0.000 0.540 60 V N 1.031 120.900 119.914 -0.075 0.000 2.439 60 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 60 V C 0.421 176.490 176.094 -0.043 0.000 1.039 60 V CA -1.183 61.086 62.300 -0.051 0.000 0.913 60 V CB 1.693 33.487 31.823 -0.047 0.000 0.983 60 V HN -0.101 nan 8.190 nan 0.000 0.460 61 V N 5.696 125.602 119.914 -0.013 0.000 2.529 61 V HA 0.058 4.178 4.120 -0.000 0.000 0.292 61 V C 0.903 177.020 176.094 0.038 0.000 1.028 61 V CA 0.277 62.586 62.300 0.015 0.000 1.074 61 V CB 0.903 32.741 31.823 0.024 0.000 0.958 61 V HN 0.739 nan 8.190 nan 0.000 0.481 62 L N 4.617 125.882 121.223 0.069 0.000 2.388 62 L HA 0.363 4.703 4.340 -0.000 0.000 0.209 62 L C 0.907 177.887 176.870 0.183 0.000 1.061 62 L CA 1.246 56.156 54.840 0.118 0.000 0.834 62 L CB -0.158 41.973 42.059 0.121 0.000 1.029 62 L HN 0.531 nan 8.230 nan 0.000 0.473 63 K N -0.257 120.276 120.400 0.223 0.000 2.508 63 K HA 0.526 4.846 4.320 -0.000 0.000 0.260 63 K C -1.204 175.524 176.600 0.213 0.000 0.949 63 K CA -0.583 55.846 56.287 0.237 0.000 0.834 63 K CB 2.968 35.671 32.500 0.339 0.000 1.365 63 K HN 0.044 nan 8.250 nan 0.000 0.437 64 E N 0.781 121.078 120.200 0.162 0.000 2.375 64 E HA 0.356 4.706 4.350 -0.000 0.000 0.280 64 E C -1.851 174.822 176.600 0.121 0.000 0.972 64 E CA -0.943 55.543 56.400 0.143 0.000 0.782 64 E CB 1.831 31.585 29.700 0.091 0.000 1.229 64 E HN 0.572 nan 8.360 nan 0.000 0.439 65 D N 0.277 120.759 120.400 0.136 0.000 2.592 65 D HA 0.635 5.274 4.640 -0.000 0.000 0.263 65 D C -0.988 175.377 176.300 0.109 0.000 1.132 65 D CA -1.120 52.953 54.000 0.122 0.000 0.996 65 D CB 1.720 42.608 40.800 0.146 0.000 1.442 65 D HN 0.520 nan 8.370 nan 0.000 0.486 66 A N 0.567 123.442 122.820 0.091 0.000 2.985 66 A HA 0.486 4.806 4.320 -0.000 0.000 0.303 66 A C -0.795 176.839 177.584 0.083 0.000 1.048 66 A CA -0.543 51.533 52.037 0.065 0.000 1.016 66 A CB -0.656 18.368 19.000 0.040 0.000 1.118 66 A HN 0.422 nan 8.150 nan 0.000 0.529 67 L N 0.592 121.906 121.223 0.151 0.000 2.334 67 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 67 L C -2.247 174.760 176.870 0.228 0.000 1.013 67 L CA -2.407 52.535 54.840 0.171 0.000 0.816 67 L CB 1.959 44.123 42.059 0.175 0.000 1.278 67 L HN 0.146 nan 8.230 nan 0.000 0.431 68 P HA 0.367 nan 4.420 nan 0.000 0.293 68 P C -0.422 177.071 177.300 0.323 0.000 1.298 68 P CA -0.239 62.966 63.100 0.174 0.000 0.757 68 P CB 0.537 32.301 31.700 0.107 0.000 1.262 69 G N -0.844 108.125 108.800 0.282 0.000 3.326 69 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.681 69 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.681 69 G C 0.073 175.255 174.900 0.470 0.000 1.255 69 G CA -0.577 44.710 45.100 0.313 0.000 0.976 69 G HN 0.333 nan 8.290 nan 0.000 0.563 70 Q N 0.369 120.343 119.800 0.289 0.000 2.482 70 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 70 Q C 1.043 177.276 176.000 0.388 0.000 0.961 70 Q CA 0.969 56.911 55.803 0.232 0.000 0.945 70 Q CB 0.393 29.156 28.738 0.041 0.000 1.012 70 Q HN 0.678 nan 8.270 nan 0.000 0.515 71 K N 0.059 120.707 120.400 0.414 0.000 2.422 71 K HA 0.413 4.733 4.320 -0.000 0.000 0.251 71 K C -1.372 175.322 176.600 0.157 0.000 0.933 71 K CA -0.235 56.254 56.287 0.336 0.000 0.798 71 K CB 2.217 34.822 32.500 0.174 0.000 1.238 71 K HN -0.127 nan 8.250 nan 0.000 0.428 72 T N 2.029 116.673 114.554 0.150 0.000 2.993 72 T HA 0.381 4.731 4.350 -0.000 0.000 0.312 72 T C -1.711 173.196 174.700 0.345 0.000 1.115 72 T CA -0.583 61.533 62.100 0.026 0.000 1.027 72 T CB 1.217 69.937 68.868 -0.248 0.000 1.116 72 T HN 0.687 nan 8.240 nan 0.000 0.464 73 E N 2.324 122.644 120.200 0.200 0.000 2.299 73 E HA 0.652 5.002 4.350 -0.000 0.000 0.265 73 E C -1.675 174.677 176.600 -0.414 0.000 0.911 73 E CA -0.934 55.486 56.400 0.033 0.000 0.789 73 E CB 2.623 32.293 29.700 -0.051 0.000 1.246 73 E HN 0.495 nan 8.360 nan 0.000 0.427 74 F N 1.322 120.755 119.950 -0.862 0.000 2.617 74 F HA 0.308 4.835 4.527 -0.000 0.000 0.325 74 F C -0.882 174.552 175.800 -0.610 0.000 1.179 74 F CA -0.732 56.645 58.000 -1.039 0.000 0.965 74 F CB 1.251 39.122 39.000 -1.883 0.000 1.232 74 F HN 0.159 nan 8.300 nan 0.000 0.461 75 K N 5.328 125.271 120.400 -0.762 0.000 2.297 75 K HA 0.493 4.812 4.320 -0.000 0.000 0.286 75 K C -1.022 175.300 176.600 -0.463 0.000 1.053 75 K CA -0.471 55.523 56.287 -0.487 0.000 0.940 75 K CB 1.466 33.729 32.500 -0.394 0.000 1.019 75 K HN 0.358 nan 8.250 nan 0.000 0.475 76 V N 3.721 123.498 119.914 -0.229 0.000 2.370 76 V HA 0.096 4.216 4.120 -0.000 0.000 0.283 76 V C 0.014 176.075 176.094 -0.056 0.000 1.023 76 V CA -1.010 61.224 62.300 -0.110 0.000 0.857 76 V CB 1.369 33.099 31.823 -0.154 0.000 0.985 76 V HN 0.683 nan 8.190 nan 0.000 0.443 77 D N 2.555 122.949 120.400 -0.011 0.000 2.362 77 D HA 0.085 4.725 4.640 -0.000 0.000 0.242 77 D C 1.495 177.831 176.300 0.061 0.000 1.132 77 D CA 0.467 54.474 54.000 0.012 0.000 0.907 77 D CB 1.657 42.470 40.800 0.021 0.000 1.195 77 D HN 0.697 nan 8.370 nan 0.000 0.429 78 S N 1.216 116.947 115.700 0.051 0.000 2.402 78 S HA -0.221 4.249 4.470 -0.000 0.000 0.233 78 S C 1.081 175.752 174.600 0.118 0.000 1.030 78 S CA 1.171 59.415 58.200 0.073 0.000 1.003 78 S CB -0.001 63.227 63.200 0.047 0.000 0.813 78 S HN 0.385 nan 8.310 nan 0.000 0.477 79 D N 2.292 122.767 120.400 0.125 0.000 2.097 79 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 79 D C 1.065 177.557 176.300 0.320 0.000 0.984 79 D CA 1.334 55.436 54.000 0.169 0.000 0.826 79 D CB -0.441 40.440 40.800 0.134 0.000 0.973 79 D HN 0.590 nan 8.370 nan 0.000 0.460 80 D N 0.655 121.232 120.400 0.295 0.000 2.325 80 D HA -0.028 4.612 4.640 -0.000 0.000 0.225 80 D C 0.359 176.815 176.300 0.260 0.000 1.096 80 D CA 0.059 54.253 54.000 0.322 0.000 0.844 80 D CB -0.098 40.834 40.800 0.219 0.000 0.925 80 D HN 0.288 nan 8.370 nan 0.000 0.513 81 Q N 1.181 121.181 119.800 0.334 0.000 2.639 81 Q HA 0.078 4.418 4.340 -0.000 0.000 0.301 81 Q C -0.407 175.808 176.000 0.358 0.000 1.029 81 Q CA -0.113 55.846 55.803 0.261 0.000 0.936 81 Q CB 0.045 28.891 28.738 0.180 0.000 1.354 81 Q HN 0.369 nan 8.270 nan 0.000 0.417 82 W N -1.557 119.848 121.300 0.175 0.000 3.062 82 W HA 0.686 5.346 4.660 -0.000 0.000 0.336 82 W C -0.102 176.479 176.519 0.102 0.000 1.224 82 W CA -0.514 56.901 57.345 0.116 0.000 1.159 82 W CB 0.029 29.528 29.460 0.065 0.000 1.454 82 W HN 0.264 nan 8.180 nan 0.000 0.569 83 G N 1.236 110.107 108.800 0.117 0.000 2.660 83 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.247 83 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.247 83 G C -1.422 173.391 174.900 -0.145 0.000 1.328 83 G CA -0.180 44.823 45.100 -0.162 0.000 0.884 83 G HN 0.977 nan 8.290 nan 0.000 0.531 84 E N -0.315 119.735 120.200 -0.250 0.000 2.113 84 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 84 E C -0.864 175.577 176.600 -0.265 0.000 0.924 84 E CA -0.708 55.606 56.400 -0.142 0.000 0.764 84 E CB 0.579 30.227 29.700 -0.087 0.000 1.104 84 E HN 0.465 nan 8.360 nan 0.000 0.406 85 Y N 1.752 122.009 120.300 -0.072 0.000 2.352 85 Y HA 0.399 4.949 4.550 -0.000 0.000 0.326 85 Y C 0.046 175.922 175.900 -0.040 0.000 1.166 85 Y CA -0.321 57.748 58.100 -0.052 0.000 1.182 85 Y CB 2.020 40.490 38.460 0.017 0.000 1.216 85 Y HN 0.376 nan 8.280 nan 0.000 0.474 86 S N 1.370 117.104 115.700 0.056 0.000 2.571 86 S HA 0.565 5.035 4.470 -0.000 0.000 0.284 86 S C -1.118 173.265 174.600 -0.361 0.000 1.128 86 S CA -0.980 57.153 58.200 -0.111 0.000 0.970 86 S CB 0.625 63.760 63.200 -0.109 0.000 1.039 86 S HN 0.767 nan 8.310 nan 0.000 0.485 87 c N 1.037 119.278 118.600 -0.597 0.000 2.435 87 c HA 0.976 5.545 4.570 -0.000 0.000 0.333 87 c C -0.288 173.495 174.090 -0.512 0.000 1.202 87 c CA -0.788 54.917 56.329 -1.040 0.000 1.830 87 c CB -0.035 41.592 42.510 -1.473 0.000 2.326 87 c HN 0.614 nan 8.230 nan 0.000 0.507 88 V N 2.120 121.733 119.914 -0.503 0.000 2.638 88 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 88 V C -0.813 175.115 176.094 -0.276 0.000 1.052 88 V CA -0.137 62.024 62.300 -0.232 0.000 0.885 88 V CB 1.462 33.190 31.823 -0.159 0.000 0.999 88 V HN 0.814 nan 8.190 nan 0.000 0.424 89 F N 4.297 124.183 119.950 -0.107 0.000 2.443 89 F HA 0.712 5.239 4.527 -0.000 0.000 0.335 89 F C 0.001 175.724 175.800 -0.128 0.000 1.104 89 F CA -0.552 57.375 58.000 -0.121 0.000 1.013 89 F CB 1.621 40.576 39.000 -0.074 0.000 1.136 89 F HN 0.206 nan 8.300 nan 0.000 0.470 90 L N 5.127 126.330 121.223 -0.033 0.000 2.334 90 L HA 0.621 4.961 4.340 -0.000 0.000 0.276 90 L C -2.505 174.350 176.870 -0.024 0.000 1.014 90 L CA -1.972 52.848 54.840 -0.034 0.000 0.815 90 L CB 1.839 43.861 42.059 -0.062 0.000 1.268 90 L HN 0.362 nan 8.230 nan 0.000 0.428 91 P HA 0.339 nan 4.420 nan 0.000 0.286 91 P C -1.161 176.132 177.300 -0.011 0.000 1.292 91 P CA -0.919 62.176 63.100 -0.008 0.000 0.842 91 P CB 0.681 32.379 31.700 -0.004 0.000 1.207 92 E N 1.072 121.267 120.200 -0.007 0.000 2.467 92 E HA 0.084 4.434 4.350 -0.000 0.000 0.264 92 E C -1.579 175.018 176.600 -0.005 0.000 1.020 92 E CA -0.540 55.857 56.400 -0.005 0.000 0.945 92 E CB -1.213 28.485 29.700 -0.003 0.000 0.942 92 E HN 0.400 nan 8.360 nan 0.000 0.449 93 P HA -0.136 nan 4.420 nan 0.000 0.270 93 P C 0.084 177.382 177.300 -0.003 0.000 1.221 93 P CA 0.363 63.460 63.100 -0.004 0.000 0.788 93 P CB 0.451 32.150 31.700 -0.002 0.000 0.904 94 M N -0.649 118.949 119.600 -0.003 0.000 2.615 94 M HA 0.312 4.792 4.480 -0.000 0.000 0.262 94 M C 0.535 176.834 176.300 -0.002 0.000 1.198 94 M CA 0.804 56.103 55.300 -0.003 0.000 1.165 94 M CB 0.404 33.002 32.600 -0.004 0.000 1.310 94 M HN 0.245 nan 8.290 nan 0.000 0.494 95 G N 0.460 109.259 108.800 -0.002 0.000 2.638 95 G HA2 0.630 4.590 3.960 -0.000 0.000 0.302 95 G HA3 0.630 4.590 3.960 -0.000 0.000 0.302 95 G C -1.624 173.275 174.900 -0.001 0.000 1.365 95 G CA -0.312 44.788 45.100 -0.001 0.000 0.987 95 G HN 0.128 nan 8.290 nan 0.000 0.495 96 T N -0.227 114.327 114.554 -0.000 0.000 2.993 96 T HA 0.754 5.104 4.350 -0.000 0.000 0.312 96 T C -0.521 174.179 174.700 0.000 0.000 1.115 96 T CA 0.009 62.108 62.100 -0.000 0.000 1.027 96 T CB 1.745 70.612 68.868 -0.000 0.000 1.116 96 T HN 1.324 nan 8.240 nan 0.000 0.464 97 A N 2.954 125.774 122.820 0.001 0.000 2.556 97 A HA 0.881 5.201 4.320 -0.000 0.000 0.294 97 A C -1.382 176.202 177.584 -0.000 0.000 1.091 97 A CA -0.931 51.107 52.037 0.001 0.000 0.704 97 A CB 1.337 20.338 19.000 0.003 0.000 1.300 97 A HN 0.649 nan 8.150 nan 0.000 0.406 98 N N 0.893 119.593 118.700 -0.000 0.000 2.407 98 N HA 0.511 5.251 4.740 -0.000 0.000 0.277 98 N C -1.227 174.282 175.510 -0.001 0.000 0.995 98 N CA -0.123 52.925 53.050 -0.003 0.000 0.903 98 N CB 1.511 39.995 38.487 -0.005 0.000 1.218 98 N HN 0.565 nan 8.380 nan 0.000 0.487 99 I N 1.495 122.063 120.570 -0.004 0.000 2.336 99 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 99 I C 0.133 176.240 176.117 -0.018 0.000 0.991 99 I CA -0.759 60.541 61.300 -0.001 0.000 1.227 99 I CB 1.517 39.519 38.000 0.004 0.000 1.366 99 I HN 0.208 nan 8.210 nan 0.000 0.466 100 Q N 6.767 126.556 119.800 -0.020 0.000 2.398 100 Q HA 0.504 4.844 4.340 -0.000 0.000 0.251 100 Q C -1.304 174.605 176.000 -0.151 0.000 0.999 100 Q CA -0.193 55.555 55.803 -0.093 0.000 0.874 100 Q CB 1.113 29.801 28.738 -0.084 0.000 1.215 100 Q HN 0.564 nan 8.270 nan 0.000 0.470 101 L N 3.291 124.402 121.223 -0.186 0.000 2.431 101 L HA 0.539 4.879 4.340 -0.000 0.000 0.260 101 L C -0.143 176.489 176.870 -0.397 0.000 1.098 101 L CA -0.508 54.253 54.840 -0.131 0.000 0.800 101 L CB 0.875 42.912 42.059 -0.036 0.000 1.210 101 L HN 0.771 nan 8.230 nan 0.000 0.465 102 H N 0.000 119.071 119.070 0.001 0.000 2.539 102 H HA 0.000 4.556 4.556 0.000 0.000 0.296 102 H CA 0.000 56.049 56.048 0.001 0.000 1.023 102 H CB 0.000 29.763 29.762 0.001 0.000 1.292 102 H HN 0.000 nan 8.280 nan 0.000 0.496