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 3guf_1_B DATA FIRST_RESID 40 DATA SEQUENCE AQWVPRVDIK EEVNHFVLYA DLPGIDPSQI EVQMDKGILS IRGERKSESS DATA SEQUENCE TETERFSRIE RRYGSFHRRF ALPDSADADG ITAAGRNGVL EIRIPKRPAA 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.557 177.584 -0.045 0.000 1.274 40 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 40 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 41 Q N -1.035 118.735 119.800 -0.050 0.000 2.379 41 Q HA 0.578 4.916 4.340 -0.004 0.000 0.278 41 Q C -1.537 174.546 176.000 0.138 0.000 1.068 41 Q CA -0.635 55.205 55.803 0.063 0.000 0.816 41 Q CB 2.245 31.017 28.738 0.058 0.000 1.387 41 Q HN 0.819 nan 8.270 nan 0.000 0.413 42 W N 2.410 123.722 121.300 0.021 0.000 2.967 42 W HA 0.696 5.353 4.660 -0.005 0.000 0.342 42 W C -1.855 174.718 176.519 0.089 0.000 1.162 42 W CA -1.210 56.158 57.345 0.038 0.000 1.085 42 W CB 1.715 31.227 29.460 0.087 0.000 1.460 42 W HN 0.422 nan 8.180 nan 0.000 0.584 43 V N 5.033 124.915 119.914 -0.054 0.000 2.763 43 V HA 0.198 4.316 4.120 -0.004 0.000 0.257 43 V C -2.210 173.635 176.094 -0.416 0.000 0.906 43 V CA -1.258 60.908 62.300 -0.223 0.000 0.894 43 V CB 0.903 32.724 31.823 -0.004 0.000 1.052 43 V HN 0.348 nan 8.190 nan 0.000 0.491 44 P HA 0.377 nan 4.420 nan 0.000 0.274 44 P C -0.295 176.859 177.300 -0.244 0.000 1.237 44 P CA -0.337 62.324 63.100 -0.731 0.000 0.793 44 P CB 0.742 31.691 31.700 -1.252 0.000 0.977 45 R N 0.603 121.053 120.500 -0.084 0.000 2.308 45 R HA 0.523 4.861 4.340 -0.004 0.000 0.305 45 R C -0.873 175.418 176.300 -0.016 0.000 1.053 45 R CA -0.638 55.455 56.100 -0.011 0.000 0.957 45 R CB 0.772 31.090 30.300 0.030 0.000 1.022 45 R HN 0.234 nan 8.270 nan 0.000 0.461 46 V N 3.440 123.353 119.914 -0.002 0.000 2.525 46 V HA 0.161 4.279 4.120 -0.004 0.000 0.299 46 V C -0.760 175.277 176.094 -0.095 0.000 1.034 46 V CA -0.912 61.351 62.300 -0.061 0.000 0.863 46 V CB 1.974 33.722 31.823 -0.125 0.000 0.999 46 V HN 0.688 nan 8.190 nan 0.000 0.423 47 D N 3.995 124.383 120.400 -0.021 0.000 2.255 47 D HA 0.592 5.230 4.640 -0.004 0.000 0.249 47 D C -0.422 175.858 176.300 -0.033 0.000 1.078 47 D CA 0.141 54.153 54.000 0.020 0.000 0.896 47 D CB 1.930 42.814 40.800 0.140 0.000 1.194 47 D HN 0.344 nan 8.370 nan 0.000 0.429 48 I N 1.824 122.355 120.570 -0.064 0.000 2.418 48 I HA 0.243 4.411 4.170 -0.004 0.000 0.287 48 I C 0.107 176.262 176.117 0.063 0.000 1.008 48 I CA -0.652 60.612 61.300 -0.060 0.000 1.104 48 I CB 1.554 39.453 38.000 -0.168 0.000 1.264 48 I HN -0.056 nan 8.210 nan 0.000 0.438 49 K N 5.901 126.369 120.400 0.113 0.000 2.270 49 K HA 0.407 4.725 4.320 -0.004 0.000 0.255 49 K C -0.835 175.850 176.600 0.142 0.000 0.936 49 K CA -0.601 55.770 56.287 0.139 0.000 0.809 49 K CB 1.820 34.442 32.500 0.203 0.000 1.131 49 K HN 0.612 nan 8.250 nan 0.000 0.427 50 E N 4.162 124.411 120.200 0.082 0.000 2.073 50 E HA 0.102 4.450 4.350 -0.004 0.000 0.269 50 E C -0.708 175.813 176.600 -0.132 0.000 0.917 50 E CA -0.374 55.966 56.400 -0.099 0.000 0.757 50 E CB 0.873 30.511 29.700 -0.104 0.000 1.111 50 E HN 0.478 nan 8.360 nan 0.000 0.410 51 E N 2.401 122.513 120.200 -0.148 0.000 3.099 51 E HA 0.100 4.448 4.350 -0.004 0.000 0.259 51 E C 0.922 177.442 176.600 -0.134 0.000 1.274 51 E CA -0.500 55.857 56.400 -0.072 0.000 1.111 51 E CB 1.170 30.883 29.700 0.022 0.000 1.327 51 E HN 0.336 nan 8.360 nan 0.000 0.652 52 V N 0.971 120.836 119.914 -0.083 0.000 2.221 52 V HA -0.255 3.862 4.120 -0.004 0.000 0.242 52 V C 1.464 177.450 176.094 -0.179 0.000 1.041 52 V CA 2.084 64.320 62.300 -0.107 0.000 0.995 52 V CB -0.551 31.235 31.823 -0.062 0.000 0.635 52 V HN 0.567 nan 8.190 nan 0.000 0.448 53 N N -1.891 116.678 118.700 -0.220 0.000 2.398 53 N HA 0.039 4.776 4.740 -0.004 0.000 0.188 53 N C -0.059 175.069 175.510 -0.637 0.000 1.122 53 N CA 0.107 52.884 53.050 -0.454 0.000 0.866 53 N CB 0.201 38.340 38.487 -0.580 0.000 0.970 53 N HN 0.513 nan 8.380 nan 0.000 0.462 54 H N -1.018 117.956 119.070 -0.161 0.000 2.961 54 H HA 0.223 4.776 4.556 -0.005 0.000 0.371 54 H C -1.249 173.929 175.328 -0.251 0.000 1.190 54 H CA -0.686 55.278 56.048 -0.139 0.000 1.138 54 H CB 0.997 30.720 29.762 -0.064 0.000 1.816 54 H HN -0.119 nan 8.280 nan 0.000 0.551 55 F N 1.095 121.107 119.950 0.103 0.000 2.408 55 F HA 0.356 4.881 4.527 -0.003 0.000 0.344 55 F C 0.236 176.009 175.800 -0.045 0.000 1.112 55 F CA -0.694 57.316 58.000 0.017 0.000 1.096 55 F CB 1.396 40.394 39.000 -0.003 0.000 1.129 55 F HN 0.055 nan 8.300 nan 0.000 0.486 56 V N 5.428 125.386 119.914 0.072 0.000 2.444 56 V HA 0.372 4.490 4.120 -0.004 0.000 0.294 56 V C -0.523 175.385 176.094 -0.310 0.000 1.022 56 V CA -0.812 61.368 62.300 -0.200 0.000 0.850 56 V CB 1.747 33.380 31.823 -0.317 0.000 0.992 56 V HN 0.590 nan 8.190 nan 0.000 0.426 57 L N 5.499 126.501 121.223 -0.368 0.000 2.282 57 L HA 0.606 4.944 4.340 -0.004 0.000 0.288 57 L C -1.388 175.201 176.870 -0.469 0.000 1.033 57 L CA -0.349 54.283 54.840 -0.346 0.000 0.807 57 L CB 1.061 42.987 42.059 -0.222 0.000 1.209 57 L HN 0.606 nan 8.230 nan 0.000 0.423 58 Y N 4.080 124.329 120.300 -0.085 0.000 2.334 58 Y HA 0.664 5.214 4.550 -0.001 0.000 0.336 58 Y C 0.241 176.096 175.900 -0.076 0.000 0.960 58 Y CA -0.712 57.352 58.100 -0.061 0.000 1.164 58 Y CB 1.698 40.129 38.460 -0.048 0.000 1.155 58 Y HN 0.564 nan 8.280 nan 0.000 0.478 59 A N 2.375 125.233 122.820 0.063 0.000 2.331 59 A HA 0.549 4.866 4.320 -0.004 0.000 0.320 59 A C -1.072 176.513 177.584 0.002 0.000 1.138 59 A CA -0.867 51.168 52.037 -0.003 0.000 0.790 59 A CB 0.570 19.546 19.000 -0.039 0.000 1.206 59 A HN 0.633 nan 8.150 nan 0.000 0.470 60 D N 2.392 122.785 120.400 -0.013 0.000 2.393 60 D HA 0.398 5.035 4.640 -0.004 0.000 0.232 60 D C -0.479 175.838 176.300 0.030 0.000 1.192 60 D CA 0.610 54.629 54.000 0.032 0.000 0.882 60 D CB 0.621 41.457 40.800 0.060 0.000 1.038 60 D HN 0.381 nan 8.370 nan 0.000 0.499 61 L N 4.965 126.224 121.223 0.059 0.000 2.783 61 L HA 0.244 4.581 4.340 -0.004 0.000 0.265 61 L C -2.220 174.790 176.870 0.233 0.000 1.398 61 L CA -1.458 53.460 54.840 0.129 0.000 0.802 61 L CB 1.263 43.258 42.059 -0.107 0.000 1.126 61 L HN 0.063 nan 8.230 nan 0.000 0.529 62 P HA 0.091 nan 4.420 nan 0.000 0.268 62 P C 0.798 178.145 177.300 0.078 0.000 1.205 62 P CA 0.782 63.948 63.100 0.109 0.000 0.771 62 P CB 1.137 32.878 31.700 0.069 0.000 0.858 63 G N 1.918 110.752 108.800 0.057 0.000 2.171 63 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.238 63 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.238 63 G C -0.255 174.688 174.900 0.071 0.000 1.039 63 G CA -0.262 44.857 45.100 0.032 0.000 0.759 63 G HN 0.501 nan 8.290 nan 0.000 0.501 64 I N 0.140 120.775 120.570 0.108 0.000 2.619 64 I HA 0.317 4.485 4.170 -0.004 0.000 0.292 64 I C -0.313 175.868 176.117 0.107 0.000 1.100 64 I CA -1.004 60.380 61.300 0.141 0.000 1.043 64 I CB 1.993 40.130 38.000 0.229 0.000 1.239 64 I HN 0.122 nan 8.210 nan 0.000 0.420 65 D N 7.557 128.013 120.400 0.093 0.000 2.351 65 D HA 0.127 4.765 4.640 -0.004 0.000 0.251 65 D C -1.696 174.653 176.300 0.081 0.000 1.137 65 D CA -1.422 52.620 54.000 0.072 0.000 0.879 65 D CB 1.914 42.748 40.800 0.056 0.000 1.181 65 D HN 0.178 nan 8.370 nan 0.000 0.448 66 P HA -0.275 nan 4.420 nan 0.000 0.219 66 P C 1.541 178.879 177.300 0.064 0.000 1.161 66 P CA 1.910 65.050 63.100 0.066 0.000 0.909 66 P CB -0.211 31.517 31.700 0.048 0.000 0.793 67 S N -0.995 114.735 115.700 0.050 0.000 2.444 67 S HA -0.251 4.217 4.470 -0.004 0.000 0.244 67 S C 1.709 176.337 174.600 0.046 0.000 1.025 67 S CA 1.287 59.511 58.200 0.041 0.000 0.995 67 S CB -0.998 62.222 63.200 0.033 0.000 0.781 67 S HN 0.213 nan 8.310 nan 0.000 0.496 68 Q N 0.038 119.878 119.800 0.067 0.000 2.319 68 Q HA 0.373 4.711 4.340 -0.004 0.000 0.202 68 Q C -0.134 175.917 176.000 0.086 0.000 0.896 68 Q CA 0.058 55.903 55.803 0.069 0.000 0.942 68 Q CB 0.151 28.940 28.738 0.085 0.000 1.083 68 Q HN 0.647 nan 8.270 nan 0.000 0.510 69 I N 2.108 122.743 120.570 0.108 0.000 2.308 69 I HA 0.026 4.194 4.170 -0.004 0.000 0.293 69 I C 0.775 176.924 176.117 0.053 0.000 1.078 69 I CA -0.105 61.279 61.300 0.140 0.000 1.292 69 I CB 0.474 38.588 38.000 0.190 0.000 1.423 69 I HN -0.134 nan 8.210 nan 0.000 0.493 70 E N 6.691 126.881 120.200 -0.017 0.000 2.341 70 E HA 0.068 4.416 4.350 -0.004 0.000 0.256 70 E C -0.984 175.592 176.600 -0.039 0.000 1.125 70 E CA -0.112 56.251 56.400 -0.061 0.000 0.939 70 E CB 0.582 30.191 29.700 -0.151 0.000 0.991 70 E HN 0.319 nan 8.360 nan 0.000 0.458 71 V N 5.656 125.565 119.914 -0.008 0.000 2.350 71 V HA 0.242 4.360 4.120 -0.004 0.000 0.276 71 V C 0.016 176.104 176.094 -0.009 0.000 1.028 71 V CA -0.457 61.846 62.300 0.005 0.000 0.860 71 V CB 1.311 33.147 31.823 0.022 0.000 0.990 71 V HN 0.628 nan 8.190 nan 0.000 0.453 72 Q N 3.813 123.606 119.800 -0.012 0.000 2.372 72 Q HA 0.671 5.008 4.340 -0.004 0.000 0.273 72 Q C -0.929 175.076 176.000 0.008 0.000 1.078 72 Q CA -0.593 55.205 55.803 -0.009 0.000 0.806 72 Q CB 3.155 31.879 28.738 -0.024 0.000 1.332 72 Q HN 0.763 nan 8.270 nan 0.000 0.435 73 M N 2.463 122.068 119.600 0.009 0.000 2.085 73 M HA 0.380 4.858 4.480 -0.004 0.000 0.309 73 M C -1.931 174.372 176.300 0.005 0.000 0.947 73 M CA -0.286 55.020 55.300 0.010 0.000 0.918 73 M CB 1.020 33.627 32.600 0.010 0.000 1.504 73 M HN 0.587 nan 8.290 nan 0.000 0.420 74 D N 5.076 125.478 120.400 0.004 0.000 2.542 74 D HA 0.342 4.979 4.640 -0.004 0.000 0.252 74 D C -0.951 175.347 176.300 -0.004 0.000 1.222 74 D CA -0.109 53.892 54.000 0.000 0.000 0.895 74 D CB 0.770 41.570 40.800 0.001 0.000 1.207 74 D HN 0.517 nan 8.370 nan 0.000 0.558 75 K N 3.192 123.589 120.400 -0.005 0.000 3.241 75 K HA -0.102 4.216 4.320 -0.004 0.000 0.270 75 K C 0.829 177.421 176.600 -0.013 0.000 1.118 75 K CA 0.719 57.001 56.287 -0.009 0.000 0.792 75 K CB -1.996 30.498 32.500 -0.011 0.000 1.283 75 K HN 1.057 nan 8.250 nan 0.000 0.480 76 G N -0.154 108.637 108.800 -0.015 0.000 2.257 76 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.267 76 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.267 76 G C 0.291 175.169 174.900 -0.037 0.000 0.984 76 G CA 0.625 45.708 45.100 -0.028 0.000 0.626 76 G HN 0.452 nan 8.290 nan 0.000 0.540 77 I N 1.298 121.856 120.570 -0.020 0.000 2.307 77 I HA 0.406 4.574 4.170 -0.004 0.000 0.289 77 I C 0.282 176.406 176.117 0.011 0.000 1.021 77 I CA -1.027 60.267 61.300 -0.011 0.000 1.224 77 I CB 1.336 39.323 38.000 -0.022 0.000 1.376 77 I HN 0.065 nan 8.210 nan 0.000 0.470 78 L N 7.432 128.681 121.223 0.043 0.000 2.410 78 L HA 0.270 4.608 4.340 -0.004 0.000 0.273 78 L C 0.386 177.317 176.870 0.101 0.000 1.152 78 L CA 0.540 55.430 54.840 0.084 0.000 0.855 78 L CB 0.864 42.998 42.059 0.124 0.000 1.129 78 L HN 0.695 nan 8.230 nan 0.000 0.463 79 S N 6.171 121.913 115.700 0.070 0.000 2.500 79 S HA 0.761 5.228 4.470 -0.004 0.000 0.301 79 S C -0.497 174.132 174.600 0.048 0.000 1.092 79 S CA -0.836 57.396 58.200 0.053 0.000 1.030 79 S CB 1.181 64.418 63.200 0.062 0.000 1.031 79 S HN 0.672 nan 8.310 nan 0.000 0.483 80 I N 0.872 121.493 120.570 0.085 0.000 2.406 80 I HA 0.757 4.925 4.170 -0.004 0.000 0.290 80 I C -0.557 175.589 176.117 0.050 0.000 0.999 80 I CA -0.831 60.546 61.300 0.128 0.000 1.124 80 I CB 1.601 39.749 38.000 0.247 0.000 1.289 80 I HN 0.861 nan 8.210 nan 0.000 0.441 81 R N 4.541 124.930 120.500 -0.184 0.000 2.740 81 R HA 0.887 5.224 4.340 -0.004 0.000 0.273 81 R C -0.943 174.824 176.300 -0.889 0.000 0.998 81 R CA -0.312 55.358 56.100 -0.717 0.000 0.900 81 R CB 2.495 32.333 30.300 -0.770 0.000 1.223 81 R HN 1.084 nan 8.270 nan 0.000 0.466 82 G N 1.353 109.279 108.800 -1.457 0.000 2.317 82 G HA2 0.179 4.137 3.960 -0.004 0.000 0.293 82 G HA3 0.179 4.137 3.960 -0.004 0.000 0.293 82 G C -1.948 172.620 174.900 -0.554 0.000 1.287 82 G CA -0.684 43.953 45.100 -0.771 0.000 0.850 82 G HN 0.544 nan 8.290 nan 0.000 0.515 83 E N -0.403 119.822 120.200 0.040 0.000 2.246 83 E HA 0.592 4.940 4.350 -0.004 0.000 0.266 83 E C -0.335 176.501 176.600 0.394 0.000 0.880 83 E CA -0.812 55.719 56.400 0.219 0.000 0.762 83 E CB 1.652 31.415 29.700 0.104 0.000 1.180 83 E HN 0.610 nan 8.360 nan 0.000 0.416 84 R N 4.094 124.902 120.500 0.512 0.000 2.346 84 R HA 0.338 4.676 4.340 -0.004 0.000 0.311 84 R C -0.665 175.770 176.300 0.224 0.000 0.983 84 R CA -0.703 55.600 56.100 0.339 0.000 0.880 84 R CB 0.711 31.148 30.300 0.227 0.000 1.100 84 R HN 0.362 nan 8.270 nan 0.000 0.453 85 K N 1.707 122.180 120.400 0.121 0.000 2.095 85 K HA 0.284 4.602 4.320 -0.004 0.000 0.252 85 K C -0.659 175.869 176.600 -0.121 0.000 0.977 85 K CA -0.582 55.737 56.287 0.053 0.000 0.900 85 K CB 1.896 34.413 32.500 0.027 0.000 1.060 85 K HN 0.499 nan 8.250 nan 0.000 0.449 86 S N 0.702 116.183 115.700 -0.365 0.000 2.614 86 S HA 0.172 4.640 4.470 -0.004 0.000 0.288 86 S C 0.204 174.520 174.600 -0.472 0.000 1.137 86 S CA -0.579 57.258 58.200 -0.604 0.000 0.992 86 S CB 0.938 63.317 63.200 -1.369 0.000 1.026 86 S HN 0.492 nan 8.310 nan 0.000 0.486 87 E N 1.914 121.962 120.200 -0.253 0.000 2.284 87 E HA -0.156 4.191 4.350 -0.004 0.000 0.200 87 E C 1.829 178.351 176.600 -0.131 0.000 1.008 87 E CA 1.658 58.005 56.400 -0.089 0.000 0.829 87 E CB -0.064 29.665 29.700 0.049 0.000 0.744 87 E HN 0.634 nan 8.360 nan 0.000 0.491 88 S N -0.242 115.132 115.700 -0.544 0.000 2.522 88 S HA -0.075 4.393 4.470 -0.004 0.000 0.227 88 S C 1.854 176.036 174.600 -0.697 0.000 0.986 88 S CA 0.751 58.269 58.200 -1.137 0.000 0.929 88 S CB -0.244 62.259 63.200 -1.162 0.000 0.769 88 S HN 0.310 nan 8.310 nan 0.000 0.529 89 S N 0.731 116.136 115.700 -0.493 0.000 2.402 89 S HA 0.017 4.484 4.470 -0.004 0.000 0.229 89 S C 0.864 175.410 174.600 -0.089 0.000 1.021 89 S CA 0.597 58.676 58.200 -0.201 0.000 0.974 89 S CB -1.042 62.082 63.200 -0.127 0.000 0.800 89 S HN 0.473 nan 8.310 nan 0.000 0.484 90 T N 2.604 117.121 114.554 -0.062 0.000 2.806 90 T HA 0.419 4.767 4.350 -0.004 0.000 0.290 90 T C -0.196 174.589 174.700 0.143 0.000 0.966 90 T CA -0.161 61.960 62.100 0.034 0.000 1.060 90 T CB 0.792 69.684 68.868 0.040 0.000 0.927 90 T HN 0.216 nan 8.240 nan 0.000 0.485 91 E N 1.254 121.527 120.200 0.122 0.000 2.637 91 E HA -0.160 4.188 4.350 -0.004 0.000 0.265 91 E C 1.245 178.022 176.600 0.295 0.000 1.073 91 E CA 0.899 57.396 56.400 0.161 0.000 0.778 91 E CB -2.251 27.534 29.700 0.142 0.000 1.362 91 E HN 0.808 nan 8.360 nan 0.000 0.413 92 T N -0.310 114.363 114.554 0.198 0.000 2.881 92 T HA -0.208 4.140 4.350 -0.004 0.000 0.270 92 T C 1.477 176.335 174.700 0.263 0.000 1.068 92 T CA 1.454 63.649 62.100 0.158 0.000 1.131 92 T CB -0.075 68.785 68.868 -0.013 0.000 0.871 92 T HN 0.444 nan 8.240 nan 0.000 0.479 93 E N 1.853 122.158 120.200 0.174 0.000 2.274 93 E HA -0.095 4.253 4.350 -0.004 0.000 0.194 93 E C 1.752 178.428 176.600 0.127 0.000 0.996 93 E CA 0.631 57.105 56.400 0.123 0.000 0.840 93 E CB -0.370 29.372 29.700 0.070 0.000 0.772 93 E HN 0.430 nan 8.360 nan 0.000 0.491 94 R N -0.048 120.537 120.500 0.142 0.000 2.339 94 R HA 0.137 4.475 4.340 -0.004 0.000 0.199 94 R C -0.052 176.200 176.300 -0.081 0.000 1.018 94 R CA 0.056 56.158 56.100 0.003 0.000 1.036 94 R CB -0.178 30.069 30.300 -0.087 0.000 0.899 94 R HN 0.073 nan 8.270 nan 0.000 0.473 95 F N 0.641 120.583 119.950 -0.014 0.000 2.404 95 F HA 0.044 4.569 4.527 -0.004 0.000 0.358 95 F C 1.468 177.262 175.800 -0.009 0.000 1.120 95 F CA -0.355 57.636 58.000 -0.016 0.000 1.144 95 F CB 1.544 40.532 39.000 -0.019 0.000 1.133 95 F HN -0.047 nan 8.300 nan 0.000 0.495 96 S N 2.772 118.520 115.700 0.079 0.000 2.561 96 S HA 0.110 4.578 4.470 -0.004 0.000 0.225 96 S C 0.550 175.201 174.600 0.085 0.000 0.977 96 S CA -0.138 58.098 58.200 0.059 0.000 0.926 96 S CB 0.001 63.208 63.200 0.011 0.000 0.769 96 S HN 0.685 nan 8.310 nan 0.000 0.533 97 R N -0.168 120.420 120.500 0.146 0.000 2.633 97 R HA 0.529 4.867 4.340 -0.004 0.000 0.256 97 R C -2.387 174.013 176.300 0.167 0.000 1.131 97 R CA -0.462 55.711 56.100 0.122 0.000 0.994 97 R CB 0.905 31.252 30.300 0.079 0.000 1.261 97 R HN 0.280 nan 8.270 nan 0.000 0.446 98 I N 3.727 124.350 120.570 0.090 0.000 2.500 98 I HA 0.281 4.449 4.170 -0.004 0.000 0.286 98 I C 0.103 176.231 176.117 0.019 0.000 1.063 98 I CA -0.293 61.024 61.300 0.028 0.000 1.062 98 I CB 2.294 40.258 38.000 -0.061 0.000 1.223 98 I HN 0.789 nan 8.210 nan 0.000 0.435 99 E N 3.708 123.917 120.200 0.015 0.000 2.467 99 E HA 0.232 4.580 4.350 -0.004 0.000 0.213 99 E C 0.121 176.721 176.600 0.001 0.000 0.823 99 E CA -0.212 56.198 56.400 0.016 0.000 1.233 99 E CB 0.864 30.578 29.700 0.023 0.000 1.233 99 E HN 0.447 nan 8.360 nan 0.000 0.585 100 R N 2.154 122.640 120.500 -0.022 0.000 2.347 100 R HA 0.261 4.599 4.340 -0.004 0.000 0.304 100 R C -0.169 176.098 176.300 -0.055 0.000 1.072 100 R CA -0.286 55.775 56.100 -0.065 0.000 0.980 100 R CB 0.623 30.862 30.300 -0.101 0.000 0.986 100 R HN -0.164 nan 8.270 nan 0.000 0.448 101 R N 2.730 123.125 120.500 -0.174 0.000 2.500 101 R HA 0.368 4.706 4.340 -0.004 0.000 0.277 101 R C -0.363 175.548 176.300 -0.649 0.000 1.026 101 R CA -0.629 55.314 56.100 -0.262 0.000 1.058 101 R CB 0.642 30.859 30.300 -0.138 0.000 1.078 101 R HN 0.678 nan 8.270 nan 0.000 0.509 102 Y N -3.176 116.817 120.300 -0.511 0.000 2.713 102 Y HA 0.647 5.194 4.550 -0.004 0.000 0.335 102 Y C 0.072 175.989 175.900 0.028 0.000 1.222 102 Y CA -0.517 57.342 58.100 -0.401 0.000 1.061 102 Y CB 0.880 39.148 38.460 -0.319 0.000 1.314 102 Y HN 0.877 nan 8.280 nan 0.000 0.453 103 G N 0.396 109.330 108.800 0.224 0.000 2.337 103 G HA2 0.111 4.069 3.960 -0.004 0.000 0.197 103 G HA3 0.111 4.069 3.960 -0.004 0.000 0.197 103 G C -1.359 173.745 174.900 0.339 0.000 1.238 103 G CA -0.592 44.624 45.100 0.194 0.000 1.119 103 G HN 0.979 nan 8.290 nan 0.000 0.514 104 S N 0.881 116.710 115.700 0.214 0.000 2.499 104 S HA 0.634 5.102 4.470 -0.004 0.000 0.275 104 S C -0.171 174.571 174.600 0.237 0.000 1.257 104 S CA 0.219 58.502 58.200 0.138 0.000 1.050 104 S CB 0.056 63.284 63.200 0.046 0.000 0.937 104 S HN 1.098 nan 8.310 nan 0.000 0.490 105 F N 0.931 120.940 119.950 0.098 0.000 2.507 105 F HA 0.758 5.283 4.527 -0.002 0.000 0.327 105 F C -0.275 175.528 175.800 0.004 0.000 1.068 105 F CA -0.916 57.072 58.000 -0.021 0.000 0.965 105 F CB 1.147 39.993 39.000 -0.257 0.000 1.192 105 F HN 0.519 nan 8.300 nan 0.000 0.476 106 H N 2.670 121.703 119.070 -0.060 0.000 3.221 106 H HA 0.392 4.945 4.556 -0.004 0.000 0.324 106 H C -1.492 173.769 175.328 -0.111 0.000 1.212 106 H CA -0.825 55.139 56.048 -0.141 0.000 1.624 106 H CB 0.757 30.427 29.762 -0.153 0.000 1.899 106 H HN 0.857 nan 8.280 nan 0.000 0.538 107 R N 3.415 124.015 120.500 0.167 0.000 2.532 107 R HA 0.599 4.936 4.340 -0.004 0.000 0.295 107 R C -0.227 175.849 176.300 -0.374 0.000 0.968 107 R CA -0.967 55.032 56.100 -0.169 0.000 0.916 107 R CB 2.156 32.361 30.300 -0.157 0.000 1.124 107 R HN 0.436 nan 8.270 nan 0.000 0.463 108 R N 2.731 122.800 120.500 -0.719 0.000 2.502 108 R HA 0.344 4.681 4.340 -0.004 0.000 0.300 108 R C -1.315 174.562 176.300 -0.706 0.000 0.984 108 R CA -0.497 55.295 56.100 -0.513 0.000 0.882 108 R CB 1.341 31.482 30.300 -0.265 0.000 1.180 108 R HN 0.441 nan 8.270 nan 0.000 0.444 109 F N 1.569 121.506 119.950 -0.022 0.000 2.434 109 F HA 0.391 4.918 4.527 -0.001 0.000 0.355 109 F C 0.612 176.368 175.800 -0.073 0.000 1.115 109 F CA -0.973 56.998 58.000 -0.048 0.000 1.010 109 F CB 1.795 40.762 39.000 -0.056 0.000 1.234 109 F HN 0.500 nan 8.300 nan 0.000 0.439 110 A N 5.445 128.299 122.820 0.056 0.000 2.537 110 A HA 0.421 4.739 4.320 -0.004 0.000 0.260 110 A C -0.215 177.349 177.584 -0.033 0.000 1.082 110 A CA 0.039 52.075 52.037 -0.001 0.000 0.765 110 A CB -0.199 18.795 19.000 -0.011 0.000 1.019 110 A HN 0.800 nan 8.150 nan 0.000 0.507 111 L N 3.600 124.756 121.223 -0.112 0.000 2.352 111 L HA 0.431 4.768 4.340 -0.004 0.000 0.269 111 L C -2.090 174.650 176.870 -0.217 0.000 1.034 111 L CA -2.329 52.344 54.840 -0.279 0.000 0.806 111 L CB 0.878 42.626 42.059 -0.518 0.000 1.244 111 L HN 0.403 nan 8.230 nan 0.000 0.447 112 P HA -0.025 nan 4.420 nan 0.000 0.264 112 P C -0.299 176.986 177.300 -0.025 0.000 1.179 112 P CA 0.086 63.158 63.100 -0.046 0.000 0.763 112 P CB 0.407 32.175 31.700 0.113 0.000 0.806 113 D N 0.312 120.722 120.400 0.016 0.000 2.280 113 D HA -0.183 4.455 4.640 -0.004 0.000 0.206 113 D C 1.545 177.879 176.300 0.058 0.000 0.988 113 D CA 1.741 55.755 54.000 0.024 0.000 0.886 113 D CB -0.357 40.458 40.800 0.026 0.000 0.914 113 D HN 0.360 nan 8.370 nan 0.000 0.473 114 S N -0.621 115.149 115.700 0.117 0.000 2.603 114 S HA 0.251 4.718 4.470 -0.004 0.000 0.220 114 S C 0.977 175.724 174.600 0.245 0.000 0.967 114 S CA -0.227 58.070 58.200 0.162 0.000 0.920 114 S CB -0.036 63.271 63.200 0.179 0.000 0.773 114 S HN 0.213 nan 8.310 nan 0.000 0.529 115 A N 1.858 124.823 122.820 0.243 0.000 2.454 115 A HA 0.419 4.736 4.320 -0.004 0.000 0.260 115 A C -0.118 177.537 177.584 0.119 0.000 1.106 115 A CA -0.342 51.834 52.037 0.230 0.000 0.780 115 A CB 0.025 18.990 19.000 -0.059 0.000 1.044 115 A HN 0.400 nan 8.150 nan 0.000 0.498 116 D N 2.709 123.186 120.400 0.129 0.000 2.347 116 D HA 0.482 5.120 4.640 -0.004 0.000 0.235 116 D C 0.976 177.313 176.300 0.061 0.000 1.149 116 D CA 0.399 54.446 54.000 0.078 0.000 0.850 116 D CB 1.199 42.040 40.800 0.069 0.000 1.061 116 D HN 0.440 nan 8.370 nan 0.000 0.487 117 A N 3.771 126.615 122.820 0.040 0.000 1.969 117 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 117 A C 1.572 179.174 177.584 0.029 0.000 1.169 117 A CA 1.023 53.078 52.037 0.029 0.000 0.635 117 A CB -0.172 18.839 19.000 0.018 0.000 0.810 117 A HN 0.573 nan 8.150 nan 0.000 0.445 118 D N -0.616 119.802 120.400 0.029 0.000 2.378 118 D HA 0.069 4.707 4.640 -0.004 0.000 0.222 118 D C 1.532 177.850 176.300 0.030 0.000 0.980 118 D CA 1.219 55.234 54.000 0.025 0.000 0.907 118 D CB -0.057 40.756 40.800 0.022 0.000 0.899 118 D HN 0.457 nan 8.370 nan 0.000 0.527 119 G N -0.426 108.399 108.800 0.042 0.000 3.274 119 G HA2 0.123 4.081 3.960 -0.004 0.000 0.250 119 G HA3 0.123 4.081 3.960 -0.004 0.000 0.250 119 G C 0.427 175.358 174.900 0.051 0.000 1.024 119 G CA -0.400 44.730 45.100 0.050 0.000 0.840 119 G HN 0.160 nan 8.290 nan 0.000 0.522 120 I N 3.740 124.336 120.570 0.044 0.000 3.136 120 I HA -0.018 4.150 4.170 -0.004 0.000 0.298 120 I C 1.360 177.485 176.117 0.013 0.000 1.232 120 I CA 0.257 61.576 61.300 0.031 0.000 1.379 120 I CB -0.266 37.748 38.000 0.024 0.000 1.411 120 I HN 0.111 nan 8.210 nan 0.000 0.532 121 T N 3.193 117.746 114.554 -0.003 0.000 2.881 121 T HA 0.839 5.187 4.350 -0.004 0.000 0.278 121 T C -0.188 174.494 174.700 -0.030 0.000 0.982 121 T CA -0.689 61.400 62.100 -0.018 0.000 0.989 121 T CB 1.994 70.844 68.868 -0.031 0.000 1.058 121 T HN 0.753 nan 8.240 nan 0.000 0.529 122 A N 0.089 122.895 122.820 -0.023 0.000 2.512 122 A HA 0.764 5.082 4.320 -0.004 0.000 0.294 122 A C -0.771 176.808 177.584 -0.009 0.000 1.054 122 A CA -0.549 51.477 52.037 -0.018 0.000 0.756 122 A CB 0.823 19.823 19.000 -0.001 0.000 1.293 122 A HN 1.702 nan 8.150 nan 0.000 0.395 123 A N 1.344 124.159 122.820 -0.008 0.000 2.429 123 A HA 0.769 5.087 4.320 -0.004 0.000 0.289 123 A C 0.049 177.644 177.584 0.019 0.000 1.043 123 A CA 0.109 52.150 52.037 0.006 0.000 0.722 123 A CB 1.165 20.166 19.000 0.002 0.000 1.243 123 A HN 2.122 nan 8.150 nan 0.000 0.415 124 G N 1.717 110.534 108.800 0.029 0.000 2.327 124 G HA2 0.519 4.477 3.960 -0.004 0.000 0.302 124 G HA3 0.519 4.477 3.960 -0.004 0.000 0.302 124 G C -0.255 174.667 174.900 0.038 0.000 1.113 124 G CA -0.363 44.761 45.100 0.039 0.000 0.921 124 G HN 0.594 nan 8.290 nan 0.000 0.425 125 R N 3.022 123.547 120.500 0.042 0.000 2.388 125 R HA 0.198 4.536 4.340 -0.004 0.000 0.314 125 R C -0.284 176.038 176.300 0.036 0.000 0.959 125 R CA -0.615 55.506 56.100 0.036 0.000 0.851 125 R CB 0.634 30.954 30.300 0.033 0.000 1.168 125 R HN 0.670 nan 8.270 nan 0.000 0.472 126 N N 2.267 120.986 118.700 0.032 0.000 2.758 126 N HA -0.189 4.549 4.740 -0.004 0.000 0.248 126 N C 0.619 176.152 175.510 0.038 0.000 1.076 126 N CA 1.422 54.490 53.050 0.030 0.000 0.696 126 N CB -0.997 37.505 38.487 0.024 0.000 0.979 126 N HN 1.094 nan 8.380 nan 0.000 0.550 127 G N -2.526 106.303 108.800 0.047 0.000 2.184 127 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.264 127 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.264 127 G C 0.081 175.018 174.900 0.061 0.000 0.975 127 G CA 0.445 45.581 45.100 0.060 0.000 0.642 127 G HN 0.540 nan 8.290 nan 0.000 0.536 128 V N 1.612 121.560 119.914 0.057 0.000 2.385 128 V HA 0.548 4.666 4.120 -0.004 0.000 0.269 128 V C 0.587 176.720 176.094 0.065 0.000 1.043 128 V CA -0.524 61.816 62.300 0.066 0.000 0.906 128 V CB 1.461 33.333 31.823 0.081 0.000 0.995 128 V HN 0.439 nan 8.190 nan 0.000 0.467 129 L N 5.182 126.436 121.223 0.051 0.000 2.342 129 L HA 0.347 4.684 4.340 -0.004 0.000 0.285 129 L C 0.457 177.343 176.870 0.028 0.000 1.095 129 L CA 0.493 55.355 54.840 0.037 0.000 0.843 129 L CB 0.509 42.585 42.059 0.029 0.000 1.201 129 L HN 0.730 nan 8.230 nan 0.000 0.445 130 E N 5.692 125.904 120.200 0.019 0.000 2.070 130 E HA 0.227 4.575 4.350 -0.004 0.000 0.282 130 E C -0.854 175.671 176.600 -0.124 0.000 1.104 130 E CA -0.190 56.164 56.400 -0.077 0.000 0.876 130 E CB 0.400 30.094 29.700 -0.010 0.000 1.055 130 E HN 0.628 nan 8.360 nan 0.000 0.401 131 I N 5.345 125.807 120.570 -0.180 0.000 2.307 131 I HA 0.268 4.436 4.170 -0.004 0.000 0.289 131 I C 0.237 176.257 176.117 -0.162 0.000 1.021 131 I CA -0.421 60.804 61.300 -0.125 0.000 1.224 131 I CB 1.022 38.976 38.000 -0.076 0.000 1.376 131 I HN 0.286 nan 8.210 nan 0.000 0.470 132 R N 6.747 127.167 120.500 -0.134 0.000 2.246 132 R HA 0.561 4.898 4.340 -0.004 0.000 0.332 132 R C -1.118 175.165 176.300 -0.030 0.000 0.974 132 R CA -0.736 55.272 56.100 -0.153 0.000 0.837 132 R CB 1.225 31.347 30.300 -0.297 0.000 1.145 132 R HN 0.484 nan 8.270 nan 0.000 0.467 133 I N 5.672 126.299 120.570 0.094 0.000 2.354 133 I HA 0.298 4.466 4.170 -0.004 0.000 0.286 133 I C -2.137 174.159 176.117 0.299 0.000 1.007 133 I CA -2.488 58.918 61.300 0.176 0.000 1.167 133 I CB 1.492 39.594 38.000 0.171 0.000 1.320 133 I HN 0.321 nan 8.210 nan 0.000 0.458 134 P HA 0.202 nan 4.420 nan 0.000 0.272 134 P C -0.869 176.501 177.300 0.117 0.000 1.240 134 P CA -0.607 62.600 63.100 0.178 0.000 0.791 134 P CB 0.544 32.307 31.700 0.105 0.000 0.978 135 K N 0.831 121.229 120.400 -0.002 0.000 2.144 135 K HA 0.285 4.603 4.320 -0.004 0.000 0.270 135 K C 0.460 177.071 176.600 0.020 0.000 1.005 135 K CA -0.538 55.769 56.287 0.033 0.000 0.932 135 K CB 0.614 33.076 32.500 -0.064 0.000 1.021 135 K HN 0.278 nan 8.250 nan 0.000 0.462 136 R N 3.251 123.779 120.500 0.047 0.000 3.641 136 R HA 0.004 4.342 4.340 -0.004 0.000 0.189 136 R C -2.061 174.242 176.300 0.006 0.000 1.706 136 R CA -1.048 55.068 56.100 0.027 0.000 1.311 136 R CB -0.983 29.338 30.300 0.035 0.000 1.330 136 R HN 0.524 nan 8.270 nan 0.000 0.727 137 P HA -0.351 nan 4.420 nan 0.000 0.236 137 P C -0.247 177.036 177.300 -0.030 0.000 0.716 137 P CA 2.523 65.603 63.100 -0.033 0.000 1.106 137 P CB -0.012 31.673 31.700 -0.025 0.000 0.675 138 A N -1.851 120.961 122.820 -0.013 0.000 2.768 138 A HA 0.708 5.026 4.320 -0.004 0.000 0.299 138 A C -0.371 177.218 177.584 0.008 0.000 1.171 138 A CA 0.430 52.465 52.037 -0.003 0.000 0.759 138 A CB 0.765 19.759 19.000 -0.010 0.000 1.267 138 A HN 0.370 nan 8.150 nan 0.000 0.421 139 A N 0.000 122.832 122.820 0.019 0.000 2.254 139 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 139 A CA 0.000 52.050 52.037 0.021 0.000 0.836 139 A CB 0.000 19.011 19.000 0.017 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486