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 2wg5_1_F DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.301 176.300 0.001 0.000 1.140 34 M CA 0.000 55.301 55.300 0.002 0.000 0.988 34 M CB 0.000 32.601 32.600 0.001 0.000 1.302 35 K N 0.860 121.261 120.400 0.001 0.000 2.155 35 K HA -0.011 4.309 4.320 0.000 0.000 0.203 35 K C 1.530 178.131 176.600 0.002 0.000 1.052 35 K CA 1.854 58.141 56.287 0.001 0.000 0.948 35 K CB -0.067 32.433 32.500 0.001 0.000 0.728 35 K HN 0.654 nan 8.250 nan 0.000 0.448 36 Q N 0.378 120.180 119.800 0.003 0.000 2.061 36 Q HA -0.136 4.205 4.340 0.000 0.000 0.204 36 Q C 2.304 178.307 176.000 0.004 0.000 0.984 36 Q CA 1.466 57.271 55.803 0.004 0.000 0.846 36 Q CB -0.115 28.625 28.738 0.004 0.000 0.902 36 Q HN 0.258 nan 8.270 nan 0.000 0.421 37 L N 0.451 121.676 121.223 0.004 0.000 2.046 37 L HA -0.222 4.118 4.340 0.000 0.000 0.208 37 L C 2.190 179.063 176.870 0.004 0.000 1.077 37 L CA 1.318 56.160 54.840 0.004 0.000 0.747 37 L CB -0.284 41.777 42.059 0.004 0.000 0.896 37 L HN 0.245 nan 8.230 nan 0.000 0.432 38 E N -0.221 119.981 120.200 0.003 0.000 2.106 38 E HA -0.209 4.141 4.350 0.000 0.000 0.192 38 E C 1.724 178.325 176.600 0.003 0.000 0.984 38 E CA 1.198 57.599 56.400 0.002 0.000 0.806 38 E CB 0.001 29.701 29.700 -0.000 0.000 0.750 38 E HN 0.444 nan 8.360 nan 0.000 0.458 39 D N 0.425 120.828 120.400 0.004 0.000 2.144 39 D HA -0.139 4.502 4.640 0.000 0.000 0.200 39 D C 1.801 178.106 176.300 0.009 0.000 0.978 39 D CA 0.996 54.999 54.000 0.006 0.000 0.833 39 D CB -0.042 40.762 40.800 0.005 0.000 0.961 39 D HN -0.072 nan 8.370 nan 0.000 0.470 40 K N 0.562 120.967 120.400 0.009 0.000 2.057 40 K HA -0.033 4.287 4.320 0.000 0.000 0.206 40 K C 1.906 178.514 176.600 0.014 0.000 1.050 40 K CA 0.493 56.787 56.287 0.012 0.000 0.935 40 K CB -0.423 32.084 32.500 0.011 0.000 0.715 40 K HN -0.073 nan 8.250 nan 0.000 0.439 41 V N 1.099 121.020 119.914 0.010 0.000 2.332 41 V HA -0.246 3.875 4.120 0.000 0.000 0.248 41 V C 2.341 178.442 176.094 0.011 0.000 1.055 41 V CA 2.278 64.584 62.300 0.010 0.000 1.038 41 V CB -0.446 31.380 31.823 0.005 0.000 0.651 41 V HN 0.509 nan 8.190 nan 0.000 0.450 42 E N 0.059 120.264 120.200 0.008 0.000 2.072 42 E HA -0.279 4.071 4.350 0.000 0.000 0.191 42 E C 2.266 178.878 176.600 0.020 0.000 0.985 42 E CA 1.520 57.924 56.400 0.007 0.000 0.801 42 E CB -0.154 29.547 29.700 0.003 0.000 0.750 42 E HN 0.729 nan 8.360 nan 0.000 0.452 43 E N 0.449 120.664 120.200 0.025 0.000 2.058 43 E HA -0.221 4.129 4.350 0.000 0.000 0.194 43 E C 2.228 178.857 176.600 0.049 0.000 0.997 43 E CA 1.293 57.715 56.400 0.037 0.000 0.801 43 E CB -0.135 29.582 29.700 0.029 0.000 0.746 43 E HN 0.353 nan 8.360 nan 0.000 0.450 44 L N 0.496 121.743 121.223 0.039 0.000 2.093 44 L HA -0.169 4.171 4.340 0.000 0.000 0.208 44 L C 2.651 179.553 176.870 0.053 0.000 1.085 44 L CA 0.700 55.566 54.840 0.044 0.000 0.755 44 L CB -0.284 41.794 42.059 0.032 0.000 0.904 44 L HN 0.260 nan 8.230 nan 0.000 0.435 45 L N -1.196 120.052 121.223 0.043 0.000 2.093 45 L HA -0.178 4.162 4.340 0.000 0.000 0.208 45 L C 2.836 179.747 176.870 0.068 0.000 1.085 45 L CA 1.003 55.868 54.840 0.042 0.000 0.755 45 L CB -0.370 41.695 42.059 0.011 0.000 0.904 45 L HN 0.217 nan 8.230 nan 0.000 0.435 46 S N 0.054 115.799 115.700 0.076 0.000 2.356 46 S HA -0.270 4.200 4.470 0.000 0.000 0.223 46 S C 2.114 176.867 174.600 0.255 0.000 1.032 46 S CA 1.806 60.091 58.200 0.141 0.000 1.005 46 S CB -0.095 63.197 63.200 0.153 0.000 0.867 46 S HN 0.341 nan 8.310 nan 0.000 0.449 47 K N 1.138 121.652 120.400 0.190 0.000 2.057 47 K HA -0.134 4.186 4.320 0.000 0.000 0.207 47 K C 2.270 178.960 176.600 0.150 0.000 1.049 47 K CA 1.538 57.934 56.287 0.181 0.000 0.931 47 K CB -0.484 32.079 32.500 0.105 0.000 0.714 47 K HN 0.456 nan 8.250 nan 0.000 0.440 48 N N -0.039 118.728 118.700 0.112 0.000 2.104 48 N HA -0.246 4.494 4.740 0.000 0.000 0.190 48 N C 1.911 177.474 175.510 0.089 0.000 1.024 48 N CA 1.527 54.629 53.050 0.086 0.000 0.853 48 N CB -0.227 38.303 38.487 0.072 0.000 1.008 48 N HN 0.304 nan 8.380 nan 0.000 0.424 49 Y N 1.122 121.390 120.300 -0.054 0.000 2.145 49 Y HA -0.191 4.360 4.550 0.000 0.000 0.286 49 Y C 2.183 177.981 175.900 -0.171 0.000 1.145 49 Y CA 2.097 60.108 58.100 -0.147 0.000 1.148 49 Y CB -0.759 37.551 38.460 -0.250 0.000 0.981 49 Y HN 0.270 nan 8.280 nan 0.000 0.507 50 H N -0.726 118.341 119.070 -0.005 0.000 2.357 50 H HA -0.113 4.443 4.556 0.000 0.000 0.301 50 H C 2.247 177.519 175.328 -0.093 0.000 1.082 50 H CA 1.848 57.844 56.048 -0.088 0.000 1.342 50 H CB -0.265 29.507 29.762 0.016 0.000 1.389 50 H HN 0.303 nan 8.280 nan 0.000 0.511 51 L N 0.403 121.663 121.223 0.061 0.000 2.046 51 L HA -0.178 4.162 4.340 0.000 0.000 0.208 51 L C 2.251 179.108 176.870 -0.022 0.000 1.077 51 L CA 1.352 56.206 54.840 0.024 0.000 0.747 51 L CB -0.299 41.785 42.059 0.041 0.000 0.896 51 L HN 0.376 nan 8.230 nan 0.000 0.432 52 E N 0.000 120.164 120.200 -0.061 0.000 2.085 52 E HA -0.223 4.128 4.350 0.000 0.000 0.194 52 E C 1.946 178.469 176.600 -0.128 0.000 0.994 52 E CA 1.320 57.667 56.400 -0.088 0.000 0.801 52 E CB -0.125 29.512 29.700 -0.105 0.000 0.743 52 E HN 0.488 nan 8.360 nan 0.000 0.453 53 N N 0.832 119.401 118.700 -0.219 0.000 2.120 53 N HA -0.182 4.558 4.740 0.000 0.000 0.188 53 N C 1.724 177.177 175.510 -0.095 0.000 1.024 53 N CA 0.903 53.833 53.050 -0.201 0.000 0.852 53 N CB -0.275 38.035 38.487 -0.294 0.000 1.003 53 N HN 0.264 nan 8.380 nan 0.000 0.424 54 E N 0.705 120.869 120.200 -0.060 0.000 2.058 54 E HA -0.121 4.229 4.350 0.000 0.000 0.194 54 E C 1.778 178.366 176.600 -0.020 0.000 0.997 54 E CA 0.937 57.321 56.400 -0.026 0.000 0.801 54 E CB 0.163 29.859 29.700 -0.006 0.000 0.746 54 E HN 0.010 nan 8.360 nan 0.000 0.450 55 V N 1.014 120.918 119.914 -0.016 0.000 2.343 55 V HA -0.263 3.857 4.120 0.000 0.000 0.247 55 V C 2.382 178.470 176.094 -0.009 0.000 1.051 55 V CA 1.731 64.032 62.300 0.001 0.000 1.036 55 V CB -0.712 31.125 31.823 0.025 0.000 0.654 55 V HN 0.435 nan 8.190 nan 0.000 0.451 56 A N -0.076 122.726 122.820 -0.030 0.000 1.902 56 A HA -0.239 4.081 4.320 0.000 0.000 0.217 56 A C 2.386 179.954 177.584 -0.027 0.000 1.181 56 A CA 1.879 53.896 52.037 -0.033 0.000 0.623 56 A CB -0.504 18.464 19.000 -0.053 0.000 0.818 56 A HN 0.496 nan 8.150 nan 0.000 0.443 57 R N -0.680 119.802 120.500 -0.030 0.000 2.073 57 R HA -0.064 4.276 4.340 0.000 0.000 0.234 57 R C 2.079 178.368 176.300 -0.017 0.000 1.134 57 R CA 1.517 57.603 56.100 -0.023 0.000 0.952 57 R CB -0.568 29.718 30.300 -0.023 0.000 0.850 57 R HN 0.519 nan 8.270 nan 0.000 0.433 58 L N 0.176 121.391 121.223 -0.014 0.000 2.131 58 L HA -0.171 4.169 4.340 0.000 0.000 0.210 58 L C 2.086 178.951 176.870 -0.009 0.000 1.092 58 L CA 1.416 56.250 54.840 -0.011 0.000 0.759 58 L CB -0.199 41.857 42.059 -0.006 0.000 0.903 58 L HN 0.150 nan 8.230 nan 0.000 0.435 59 R N -0.621 119.876 120.500 -0.004 0.000 2.334 59 R HA 0.071 4.412 4.340 0.000 0.000 0.216 59 R C 0.929 177.225 176.300 -0.007 0.000 0.905 59 R CA 0.001 56.101 56.100 -0.000 0.000 1.064 59 R CB 0.205 30.512 30.300 0.011 0.000 1.046 59 R HN 0.277 nan 8.270 nan 0.000 0.508 60 S N 1.285 116.978 115.700 -0.012 0.000 2.592 60 S HA 0.305 4.775 4.470 0.000 0.000 0.271 60 S C -2.321 172.271 174.600 -0.013 0.000 1.326 60 S CA -1.468 56.724 58.200 -0.013 0.000 1.024 60 S CB 1.249 64.440 63.200 -0.015 0.000 0.921 60 S HN -0.177 nan 8.310 nan 0.000 0.527 61 P HA 0.214 nan 4.420 nan 0.000 0.269 61 P C -2.327 174.966 177.300 -0.012 0.000 1.217 61 P CA -0.872 62.221 63.100 -0.011 0.000 0.783 61 P CB -0.364 31.331 31.700 -0.009 0.000 0.898 62 P HA 0.247 nan 4.420 nan 0.000 0.280 62 P C -1.122 176.168 177.300 -0.017 0.000 1.244 62 P CA 0.146 63.238 63.100 -0.013 0.000 0.784 62 P CB 0.690 32.383 31.700 -0.012 0.000 0.913 63 L N 2.951 124.164 121.223 -0.016 0.000 2.329 63 L HA 0.412 4.752 4.340 0.000 0.000 0.279 63 L C 0.361 177.220 176.870 -0.020 0.000 1.014 63 L CA -1.375 53.453 54.840 -0.020 0.000 0.814 63 L CB 1.687 43.737 42.059 -0.015 0.000 1.257 63 L HN 0.256 nan 8.230 nan 0.000 0.424 64 L N 3.065 124.271 121.223 -0.028 0.000 2.397 64 L HA 0.330 4.670 4.340 0.000 0.000 0.271 64 L C -0.240 176.621 176.870 -0.015 0.000 1.148 64 L CA 0.245 55.070 54.840 -0.024 0.000 0.825 64 L CB 1.362 43.396 42.059 -0.041 0.000 1.117 64 L HN 0.260 nan 8.230 nan 0.000 0.456 65 V N 4.931 124.842 119.914 -0.004 0.000 2.546 65 V HA 0.798 4.918 4.120 0.000 0.000 0.284 65 V C 0.697 176.797 176.094 0.011 0.000 1.050 65 V CA 0.265 62.566 62.300 0.003 0.000 0.981 65 V CB 0.746 32.572 31.823 0.005 0.000 0.990 65 V HN 0.997 nan 8.190 nan 0.000 0.474 66 G N 2.811 111.619 108.800 0.015 0.000 2.866 66 G HA2 0.699 4.659 3.960 0.000 0.000 0.289 66 G HA3 0.699 4.659 3.960 0.000 0.000 0.289 66 G C -1.747 173.169 174.900 0.026 0.000 1.396 66 G CA -0.549 44.568 45.100 0.029 0.000 0.848 66 G HN 0.556 nan 8.290 nan 0.000 0.515 67 V N 0.131 120.065 119.914 0.033 0.000 2.638 67 V HA 0.400 4.520 4.120 0.000 0.000 0.306 67 V C 0.088 176.200 176.094 0.030 0.000 1.052 67 V CA -0.750 61.566 62.300 0.026 0.000 0.885 67 V CB 1.662 33.498 31.823 0.023 0.000 0.999 67 V HN 0.623 nan 8.190 nan 0.000 0.424 68 V N 3.448 123.376 119.914 0.024 0.000 2.599 68 V HA 0.077 4.197 4.120 0.000 0.000 0.300 68 V C 1.411 177.518 176.094 0.022 0.000 1.034 68 V CA 1.296 63.611 62.300 0.024 0.000 1.115 68 V CB 1.247 33.081 31.823 0.018 0.000 0.934 68 V HN 1.108 nan 8.190 nan 0.000 0.485 69 S N 2.711 118.425 115.700 0.023 0.000 2.452 69 S HA 0.096 4.566 4.470 0.000 0.000 0.225 69 S C 0.412 175.019 174.600 0.013 0.000 1.057 69 S CA 0.703 58.913 58.200 0.017 0.000 0.949 69 S CB 0.124 63.334 63.200 0.016 0.000 0.836 69 S HN 1.012 nan 8.310 nan 0.000 0.518 70 D N -0.367 120.042 120.400 0.014 0.000 2.694 70 D HA 0.226 4.866 4.640 0.000 0.000 0.260 70 D C -1.361 174.946 176.300 0.012 0.000 1.250 70 D CA -0.629 53.377 54.000 0.010 0.000 0.763 70 D CB 0.593 41.397 40.800 0.007 0.000 1.311 70 D HN 0.177 nan 8.370 nan 0.000 0.420 71 I N 1.096 121.672 120.570 0.008 0.000 2.378 71 I HA 0.338 4.508 4.170 0.000 0.000 0.291 71 I C 0.280 176.400 176.117 0.006 0.000 0.992 71 I CA -0.675 60.630 61.300 0.008 0.000 1.154 71 I CB 1.506 39.509 38.000 0.005 0.000 1.315 71 I HN 0.337 nan 8.210 nan 0.000 0.448 72 L N 3.951 125.177 121.223 0.006 0.000 2.399 72 L HA 0.350 4.690 4.340 0.000 0.000 0.266 72 L C 1.876 178.747 176.870 0.002 0.000 1.114 72 L CA -0.203 54.639 54.840 0.004 0.000 0.804 72 L CB 0.800 42.863 42.059 0.006 0.000 1.146 72 L HN 0.816 nan 8.230 nan 0.000 0.451 73 E N 1.395 121.596 120.200 0.001 0.000 2.114 73 E HA -0.280 4.070 4.350 0.000 0.000 0.199 73 E C 1.263 177.862 176.600 -0.001 0.000 1.008 73 E CA 1.866 58.266 56.400 -0.000 0.000 0.810 73 E CB -0.844 28.856 29.700 -0.000 0.000 0.739 73 E HN 0.914 nan 8.360 nan 0.000 0.456 74 D N -2.014 118.386 120.400 -0.001 0.000 2.363 74 D HA 0.257 4.897 4.640 0.000 0.000 0.226 74 D C 1.448 177.745 176.300 -0.004 0.000 1.020 74 D CA 0.990 54.989 54.000 -0.003 0.000 0.892 74 D CB -0.133 40.666 40.800 -0.002 0.000 0.900 74 D HN 0.935 nan 8.370 nan 0.000 0.531 75 G N 0.162 108.960 108.800 -0.003 0.000 2.176 75 G HA2 -0.340 3.621 3.960 0.000 0.000 0.253 75 G HA3 -0.340 3.621 3.960 0.000 0.000 0.253 75 G C 0.360 175.258 174.900 -0.003 0.000 0.979 75 G CA 0.009 45.106 45.100 -0.005 0.000 0.641 75 G HN 0.489 nan 8.290 nan 0.000 0.530 76 R N -0.516 119.984 120.500 0.001 0.000 2.679 76 R HA 0.541 4.881 4.340 0.000 0.000 0.269 76 R C 0.085 176.392 176.300 0.012 0.000 1.076 76 R CA 0.027 56.132 56.100 0.007 0.000 1.160 76 R CB 0.988 31.295 30.300 0.012 0.000 1.054 76 R HN 0.132 nan 8.270 nan 0.000 0.507 77 V N 1.682 121.608 119.914 0.019 0.000 2.680 77 V HA 0.282 4.402 4.120 0.000 0.000 0.309 77 V C -0.371 175.747 176.094 0.039 0.000 1.052 77 V CA -0.941 61.374 62.300 0.024 0.000 0.908 77 V CB 2.135 33.970 31.823 0.020 0.000 1.001 77 V HN 0.415 nan 8.190 nan 0.000 0.431 78 V N 4.897 124.833 119.914 0.036 0.000 2.383 78 V HA 0.470 4.590 4.120 0.000 0.000 0.275 78 V C 0.001 176.128 176.094 0.055 0.000 1.036 78 V CA -0.378 61.950 62.300 0.047 0.000 0.889 78 V CB 1.446 33.284 31.823 0.026 0.000 0.985 78 V HN 0.741 nan 8.190 nan 0.000 0.459 79 V N 2.302 122.270 119.914 0.091 0.000 2.667 79 V HA 0.637 4.757 4.120 0.000 0.000 0.308 79 V C -0.314 175.851 176.094 0.119 0.000 1.048 79 V CA -1.146 61.210 62.300 0.093 0.000 0.928 79 V CB 1.720 33.599 31.823 0.094 0.000 1.004 79 V HN 0.793 nan 8.190 nan 0.000 0.444 80 K N 3.152 123.603 120.400 0.086 0.000 2.264 80 K HA 0.460 4.780 4.320 0.000 0.000 0.277 80 K C 0.406 177.072 176.600 0.109 0.000 1.067 80 K CA -0.088 56.251 56.287 0.087 0.000 0.900 80 K CB 0.934 33.461 32.500 0.045 0.000 1.124 80 K HN 1.118 nan 8.250 nan 0.000 0.469 81 S N 2.217 118.022 115.700 0.175 0.000 2.580 81 S HA -0.006 4.465 4.470 0.000 0.000 0.274 81 S C 1.165 175.820 174.600 0.092 0.000 1.329 81 S CA -0.170 58.115 58.200 0.141 0.000 1.036 81 S CB 1.505 64.826 63.200 0.202 0.000 0.919 81 S HN 0.679 nan 8.310 nan 0.000 0.515 82 S N 0.845 116.580 115.700 0.058 0.000 2.507 82 S HA -0.127 4.343 4.470 0.000 0.000 0.235 82 S C 1.734 176.362 174.600 0.047 0.000 0.988 82 S CA 0.946 59.172 58.200 0.042 0.000 0.944 82 S CB -1.463 61.753 63.200 0.026 0.000 0.762 82 S HN 1.045 nan 8.310 nan 0.000 0.526 83 T N -2.607 111.986 114.554 0.065 0.000 3.007 83 T HA 0.403 4.753 4.350 0.000 0.000 0.270 83 T C 1.652 176.398 174.700 0.077 0.000 1.107 83 T CA 1.243 63.386 62.100 0.071 0.000 1.118 83 T CB -0.461 68.457 68.868 0.084 0.000 0.889 83 T HN 0.993 nan 8.240 nan 0.000 0.506 84 G N 1.303 110.153 108.800 0.082 0.000 2.905 84 G HA2 -0.075 3.885 3.960 0.000 0.000 0.199 84 G HA3 -0.075 3.885 3.960 0.000 0.000 0.199 84 G C -2.414 172.511 174.900 0.042 0.000 1.370 84 G CA -0.318 44.814 45.100 0.053 0.000 0.966 84 G HN 0.642 nan 8.290 nan 0.000 0.522 85 P HA 0.471 nan 4.420 nan 0.000 0.274 85 P C -0.537 176.682 177.300 -0.135 0.000 1.256 85 P CA 0.071 63.104 63.100 -0.112 0.000 0.795 85 P CB 0.543 32.082 31.700 -0.270 0.000 1.038 86 K N 0.346 120.540 120.400 -0.342 0.000 2.207 86 K HA 0.635 4.955 4.320 0.000 0.000 0.255 86 K C -0.850 175.438 176.600 -0.519 0.000 0.941 86 K CA -0.339 55.816 56.287 -0.220 0.000 0.825 86 K CB 1.135 33.567 32.500 -0.112 0.000 1.119 86 K HN 0.321 nan 8.250 nan 0.000 0.430 87 F N 0.124 120.073 119.950 -0.002 0.000 2.588 87 F HA 0.302 4.829 4.527 -0.000 0.000 0.310 87 F C -0.354 175.445 175.800 -0.003 0.000 1.082 87 F CA -1.166 56.833 58.000 -0.002 0.000 0.929 87 F CB 1.660 40.658 39.000 -0.002 0.000 1.254 87 F HN 0.037 nan 8.300 nan 0.000 0.455 88 V N 3.684 123.703 119.914 0.175 0.000 2.406 88 V HA 0.619 4.739 4.120 0.000 0.000 0.272 88 V C -0.343 175.819 176.094 0.112 0.000 1.043 88 V CA -0.625 61.740 62.300 0.108 0.000 0.915 88 V CB 1.000 32.859 31.823 0.061 0.000 0.988 88 V HN 0.622 nan 8.190 nan 0.000 0.466 89 V N 2.167 122.127 119.914 0.076 0.000 3.040 89 V HA 0.715 4.835 4.120 0.000 0.000 0.312 89 V C -0.281 175.824 176.094 0.018 0.000 1.115 89 V CA -0.911 61.415 62.300 0.043 0.000 0.998 89 V CB 2.220 34.059 31.823 0.027 0.000 1.042 89 V HN 0.641 nan 8.190 nan 0.000 0.433 90 N N 1.074 119.775 118.700 0.002 0.000 2.379 90 N HA 0.680 5.420 4.740 0.000 0.000 0.260 90 N C -0.252 175.249 175.510 -0.015 0.000 1.254 90 N CA 0.504 53.549 53.050 -0.009 0.000 0.958 90 N CB 1.625 40.103 38.487 -0.015 0.000 1.208 90 N HN 1.193 nan 8.380 nan 0.000 0.532 91 T N -3.001 111.539 114.554 -0.023 0.000 2.903 91 T HA 0.345 4.695 4.350 0.000 0.000 0.299 91 T C -0.120 174.555 174.700 -0.042 0.000 1.093 91 T CA -0.878 61.207 62.100 -0.025 0.000 1.002 91 T CB 1.177 70.030 68.868 -0.024 0.000 1.127 91 T HN 0.302 nan 8.240 nan 0.000 0.488 92 S N 0.898 116.579 115.700 -0.033 0.000 2.563 92 S HA 0.026 4.496 4.470 0.000 0.000 0.284 92 S C 1.543 176.062 174.600 -0.135 0.000 1.331 92 S CA -0.012 58.156 58.200 -0.054 0.000 1.047 92 S CB 0.365 63.582 63.200 0.028 0.000 0.859 92 S HN 0.902 nan 8.310 nan 0.000 0.514 93 Q N 2.919 122.531 119.800 -0.313 0.000 2.488 93 Q HA -0.081 4.259 4.340 0.000 0.000 0.211 93 Q C -0.119 175.586 176.000 -0.491 0.000 0.967 93 Q CA 1.283 56.821 55.803 -0.441 0.000 0.926 93 Q CB -0.266 28.129 28.738 -0.571 0.000 0.992 93 Q HN 0.904 nan 8.270 nan 0.000 0.506 94 Y N 0.554 120.851 120.300 -0.003 0.000 2.571 94 Y HA 0.407 4.957 4.550 0.000 0.000 0.275 94 Y C 0.331 176.229 175.900 -0.003 0.000 1.179 94 Y CA -0.991 57.107 58.100 -0.003 0.000 1.242 94 Y CB 0.358 38.815 38.460 -0.004 0.000 1.126 94 Y HN 0.024 nan 8.280 nan 0.000 0.524 95 I N 0.829 121.445 120.570 0.077 0.000 2.519 95 I HA 0.014 4.184 4.170 0.000 0.000 0.287 95 I C 0.659 176.802 176.117 0.043 0.000 1.047 95 I CA -0.167 61.166 61.300 0.055 0.000 1.381 95 I CB 0.792 38.807 38.000 0.024 0.000 1.417 95 I HN 0.188 nan 8.210 nan 0.000 0.540 96 N N 5.187 123.911 118.700 0.040 0.000 2.406 96 N HA -0.017 4.723 4.740 0.000 0.000 0.265 96 N C 0.803 176.324 175.510 0.018 0.000 1.203 96 N CA -0.129 52.938 53.050 0.030 0.000 0.945 96 N CB 0.557 39.060 38.487 0.027 0.000 1.165 96 N HN 0.607 nan 8.380 nan 0.000 0.485 97 E N 2.115 122.322 120.200 0.013 0.000 2.209 97 E HA -0.269 4.081 4.350 0.000 0.000 0.196 97 E C 1.238 177.843 176.600 0.008 0.000 0.993 97 E CA 0.929 57.333 56.400 0.007 0.000 0.819 97 E CB 0.171 29.872 29.700 0.002 0.000 0.745 97 E HN 0.724 nan 8.360 nan 0.000 0.477 98 E N 0.927 121.133 120.200 0.009 0.000 2.077 98 E HA -0.225 4.125 4.350 0.000 0.000 0.193 98 E C 1.330 177.935 176.600 0.009 0.000 0.989 98 E CA 1.270 57.675 56.400 0.009 0.000 0.800 98 E CB 0.151 29.857 29.700 0.009 0.000 0.746 98 E HN 0.274 nan 8.360 nan 0.000 0.452 99 E N -0.023 120.183 120.200 0.010 0.000 2.481 99 E HA 0.046 4.396 4.350 0.000 0.000 0.195 99 E C 0.220 176.826 176.600 0.010 0.000 1.047 99 E CA -0.106 56.300 56.400 0.010 0.000 0.867 99 E CB 0.261 29.968 29.700 0.012 0.000 0.858 99 E HN 0.216 nan 8.360 nan 0.000 0.513 100 L N 3.107 124.335 121.223 0.009 0.000 2.356 100 L HA 0.193 4.533 4.340 0.000 0.000 0.282 100 L C -0.314 176.561 176.870 0.008 0.000 1.132 100 L CA 0.032 54.877 54.840 0.009 0.000 0.923 100 L CB -0.261 41.802 42.059 0.007 0.000 1.278 100 L HN 0.067 nan 8.230 nan 0.000 0.436 101 K N 3.439 123.844 120.400 0.008 0.000 2.555 101 K HA 0.608 4.929 4.320 0.000 0.000 0.279 101 K C -2.994 173.611 176.600 0.009 0.000 0.986 101 K CA -2.077 54.215 56.287 0.008 0.000 0.880 101 K CB 1.232 33.736 32.500 0.007 0.000 1.474 101 K HN -0.065 nan 8.250 nan 0.000 0.433 102 P HA -0.034 nan 4.420 nan 0.000 0.261 102 P C 0.616 177.922 177.300 0.009 0.000 1.173 102 P CA 1.946 65.052 63.100 0.009 0.000 0.760 102 P CB 0.365 32.069 31.700 0.007 0.000 0.783 103 G N 1.885 110.692 108.800 0.011 0.000 2.225 103 G HA2 -0.224 3.737 3.960 0.000 0.000 0.254 103 G HA3 -0.224 3.737 3.960 0.000 0.000 0.254 103 G C 0.493 175.399 174.900 0.011 0.000 0.988 103 G CA 0.010 45.116 45.100 0.010 0.000 0.625 103 G HN 0.861 nan 8.290 nan 0.000 0.527 104 A N 0.295 123.121 122.820 0.011 0.000 2.498 104 A HA 0.595 4.915 4.320 0.000 0.000 0.239 104 A C 0.737 178.329 177.584 0.012 0.000 1.068 104 A CA 0.941 52.984 52.037 0.011 0.000 0.766 104 A CB 0.203 19.209 19.000 0.011 0.000 1.003 104 A HN 0.793 nan 8.150 nan 0.000 0.497 105 R N 1.014 121.521 120.500 0.011 0.000 2.349 105 R HA 0.535 4.876 4.340 0.000 0.000 0.299 105 R C -0.726 175.580 176.300 0.011 0.000 1.027 105 R CA -0.279 55.828 56.100 0.011 0.000 0.958 105 R CB 0.833 31.139 30.300 0.010 0.000 1.047 105 R HN 0.754 nan 8.270 nan 0.000 0.468 106 V N 0.517 120.438 119.914 0.011 0.000 2.914 106 V HA 0.852 4.972 4.120 0.000 0.000 0.314 106 V C -0.685 175.411 176.094 0.004 0.000 1.084 106 V CA -1.184 61.121 62.300 0.008 0.000 0.963 106 V CB 1.822 33.651 31.823 0.010 0.000 1.025 106 V HN 0.861 nan 8.190 nan 0.000 0.432 107 A N 4.414 127.235 122.820 0.001 0.000 2.271 107 A HA 0.861 5.181 4.320 0.000 0.000 0.317 107 A C -0.598 176.979 177.584 -0.012 0.000 1.245 107 A CA -0.585 51.449 52.037 -0.005 0.000 0.857 107 A CB 0.370 19.369 19.000 -0.002 0.000 1.175 107 A HN 0.929 nan 8.150 nan 0.000 0.512 108 L N 2.819 124.027 121.223 -0.025 0.000 2.329 108 L HA 0.380 4.720 4.340 0.000 0.000 0.279 108 L C 0.573 177.411 176.870 -0.053 0.000 1.014 108 L CA -0.954 53.859 54.840 -0.044 0.000 0.814 108 L CB 1.469 43.489 42.059 -0.065 0.000 1.257 108 L HN 0.795 nan 8.230 nan 0.000 0.424 109 N N 2.309 120.976 118.700 -0.056 0.000 2.412 109 N HA -0.090 4.650 4.740 0.000 0.000 0.258 109 N C 0.589 176.049 175.510 -0.083 0.000 1.236 109 N CA 0.474 53.490 53.050 -0.057 0.000 0.882 109 N CB 1.193 39.649 38.487 -0.052 0.000 1.066 109 N HN 0.735 nan 8.380 nan 0.000 0.465 110 Q N 2.101 121.859 119.800 -0.070 0.000 2.167 110 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 110 Q C 0.974 176.914 176.000 -0.100 0.000 0.970 110 Q CA 1.430 57.185 55.803 -0.080 0.000 0.855 110 Q CB 0.291 28.998 28.738 -0.051 0.000 0.911 110 Q HN 0.634 nan 8.270 nan 0.000 0.438 111 Q N -1.193 118.557 119.800 -0.083 0.000 2.089 111 Q HA -0.045 4.295 4.340 0.000 0.000 0.195 111 Q C 1.851 177.788 176.000 -0.106 0.000 0.963 111 Q CA 1.869 57.624 55.803 -0.080 0.000 0.834 111 Q CB 0.203 28.911 28.738 -0.051 0.000 0.906 111 Q HN 0.471 nan 8.270 nan 0.000 0.452 112 T N -2.876 111.613 114.554 -0.108 0.000 3.022 112 T HA 0.250 4.600 4.350 0.000 0.000 0.250 112 T C 0.785 175.383 174.700 -0.170 0.000 1.060 112 T CA -0.120 61.913 62.100 -0.111 0.000 1.013 112 T CB 0.084 68.913 68.868 -0.066 0.000 0.982 112 T HN 0.219 nan 8.240 nan 0.000 0.508 113 L N -0.234 120.864 121.223 -0.209 0.000 4.312 113 L HA -0.213 4.127 4.340 0.000 0.000 0.427 113 L C 1.003 177.800 176.870 -0.121 0.000 1.149 113 L CA 0.042 54.745 54.840 -0.228 0.000 0.978 113 L CB -2.653 39.130 42.059 -0.461 0.000 1.963 113 L HN 0.575 nan 8.230 nan 0.000 0.970 114 A N 0.475 123.246 122.820 -0.082 0.000 2.561 114 A HA 0.362 4.682 4.320 0.000 0.000 0.234 114 A C 0.489 178.052 177.584 -0.035 0.000 1.055 114 A CA 0.086 52.096 52.037 -0.045 0.000 0.756 114 A CB 0.050 19.029 19.000 -0.036 0.000 0.986 114 A HN 0.305 nan 8.150 nan 0.000 0.505 115 I N 3.438 123.996 120.570 -0.020 0.000 2.421 115 I HA 0.046 4.217 4.170 0.000 0.000 0.291 115 I C 0.941 177.056 176.117 -0.003 0.000 1.089 115 I CA -0.171 61.123 61.300 -0.010 0.000 1.354 115 I CB 0.899 38.898 38.000 -0.002 0.000 1.413 115 I HN 0.470 nan 8.210 nan 0.000 0.513 116 V N 5.822 125.736 119.914 -0.000 0.000 2.685 116 V HA 0.039 4.159 4.120 0.000 0.000 0.244 116 V C 0.539 176.648 176.094 0.025 0.000 1.054 116 V CA 1.058 63.367 62.300 0.013 0.000 1.076 116 V CB -0.346 31.481 31.823 0.006 0.000 0.725 116 V HN 0.795 nan 8.190 nan 0.000 0.467 117 N N -1.850 116.860 118.700 0.017 0.000 2.405 117 N HA 0.463 5.203 4.740 0.000 0.000 0.274 117 N C -1.306 174.213 175.510 0.015 0.000 1.170 117 N CA -0.516 52.546 53.050 0.020 0.000 0.848 117 N CB 3.006 41.502 38.487 0.015 0.000 1.629 117 N HN -0.114 nan 8.380 nan 0.000 0.481 118 V N 2.233 122.157 119.914 0.017 0.000 2.583 118 V HA 0.277 4.397 4.120 0.000 0.000 0.287 118 V C -0.219 175.882 176.094 0.011 0.000 1.051 118 V CA -0.282 62.026 62.300 0.013 0.000 1.010 118 V CB 0.670 32.501 31.823 0.014 0.000 0.988 118 V HN 0.428 nan 8.190 nan 0.000 0.478 119 L N 6.886 128.114 121.223 0.009 0.000 2.344 119 L HA 0.635 4.975 4.340 0.000 0.000 0.272 119 L C -1.564 175.311 176.870 0.007 0.000 1.035 119 L CA -2.027 52.817 54.840 0.007 0.000 0.807 119 L CB 0.971 43.034 42.059 0.006 0.000 1.237 119 L HN 0.493 nan 8.230 nan 0.000 0.442 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.006 0.000 0.800 120 P CB 0.000 31.703 31.700 0.005 0.000 0.726